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 2owd_1_A DATA FIRST_RESID 1 DATA SEQUENCE MELWLVRHGE TLWNREGRLL GWTDLPLTAE GEAQARRLKG ALPSLPAFSS DATA SEQUENCE DLMRARRTAE LAGFSPRLYP ELREIHFGAL EGALWETLDP RYKEALLRFQ DATA SEQUENCE GFHPPGGESL SAFQERVFRF LEGLKAPAVL FTHGGVVRAV LRALGEDGLV DATA SEQUENCE PPGSAVAVDW PRRVLVRLAL D 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 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.368 176.300 0.114 0.000 1.140 1 M CA 0.000 55.358 55.300 0.097 0.000 0.988 1 M CB 0.000 32.663 32.600 0.106 0.000 1.302 2 E N 4.162 124.424 120.200 0.102 0.000 2.328 2 E HA 0.373 4.720 4.350 -0.006 0.000 0.265 2 E C -1.764 174.923 176.600 0.145 0.000 1.057 2 E CA 0.112 56.574 56.400 0.105 0.000 0.916 2 E CB 0.527 30.321 29.700 0.157 0.000 0.993 2 E HN 0.524 nan 8.360 nan 0.000 0.446 3 L N 5.057 126.321 121.223 0.069 0.000 2.365 3 L HA 0.446 4.782 4.340 -0.006 0.000 0.273 3 L C -1.069 175.797 176.870 -0.006 0.000 1.000 3 L CA -1.024 53.872 54.840 0.093 0.000 0.819 3 L CB 1.336 43.412 42.059 0.029 0.000 1.284 3 L HN 0.590 nan 8.230 nan 0.000 0.418 4 W N 4.122 125.381 121.300 -0.068 0.000 2.318 4 W HA 0.566 5.224 4.660 -0.003 0.000 0.315 4 W C -0.951 175.455 176.519 -0.189 0.000 1.033 4 W CA -0.314 56.961 57.345 -0.116 0.000 1.275 4 W CB 1.168 30.545 29.460 -0.138 0.000 1.250 4 W HN 0.128 nan 8.180 nan 0.000 0.421 5 L N 4.288 125.495 121.223 -0.028 0.000 2.282 5 L HA 0.584 4.921 4.340 -0.006 0.000 0.288 5 L C -0.105 176.704 176.870 -0.102 0.000 1.033 5 L CA -0.728 54.059 54.840 -0.090 0.000 0.807 5 L CB 1.043 43.052 42.059 -0.083 0.000 1.209 5 L HN 0.056 nan 8.230 nan 0.000 0.423 6 V N 3.424 123.227 119.914 -0.186 0.000 2.448 6 V HA 0.476 4.593 4.120 -0.006 0.000 0.295 6 V C 0.062 176.123 176.094 -0.055 0.000 1.025 6 V CA -0.822 61.397 62.300 -0.136 0.000 0.859 6 V CB 1.717 33.368 31.823 -0.287 0.000 0.988 6 V HN 0.687 nan 8.190 nan 0.000 0.431 7 R N 3.399 123.874 120.500 -0.041 0.000 2.265 7 R HA 0.347 4.684 4.340 -0.006 0.000 0.314 7 R C 0.227 176.477 176.300 -0.083 0.000 1.053 7 R CA -0.588 55.448 56.100 -0.106 0.000 0.931 7 R CB 0.515 30.742 30.300 -0.122 0.000 1.024 7 R HN 1.001 nan 8.270 nan 0.000 0.457 8 H N 1.902 120.964 119.070 -0.012 0.000 2.895 8 H HA 0.192 4.745 4.556 -0.006 0.000 0.371 8 H C 0.564 175.906 175.328 0.023 0.000 1.219 8 H CA 0.041 56.089 56.048 0.001 0.000 1.431 8 H CB 0.213 29.922 29.762 -0.088 0.000 1.414 8 H HN 0.728 nan 8.280 nan 0.000 0.617 9 G N 0.264 109.215 108.800 0.251 0.000 2.699 9 G HA2 0.184 4.141 3.960 -0.006 0.000 0.246 9 G HA3 0.184 4.141 3.960 -0.006 0.000 0.246 9 G C -0.513 174.539 174.900 0.253 0.000 1.219 9 G CA -0.330 44.875 45.100 0.175 0.000 0.866 9 G HN 0.985 nan 8.290 nan 0.000 0.572 10 E N -1.284 119.004 120.200 0.147 0.000 2.404 10 E HA 0.426 4.773 4.350 -0.006 0.000 0.261 10 E C 0.316 176.991 176.600 0.125 0.000 1.074 10 E CA -0.257 56.229 56.400 0.145 0.000 0.917 10 E CB 0.673 30.428 29.700 0.092 0.000 0.965 10 E HN 0.495 nan 8.360 nan 0.000 0.433 11 T N -0.540 114.093 114.554 0.133 0.000 2.883 11 T HA 0.291 4.638 4.350 -0.006 0.000 0.284 11 T C 1.126 175.884 174.700 0.098 0.000 1.041 11 T CA -0.978 61.164 62.100 0.069 0.000 1.007 11 T CB 0.637 69.522 68.868 0.028 0.000 1.220 11 T HN 0.500 nan 8.240 nan 0.000 0.552 12 L N -0.964 120.300 121.223 0.069 0.000 2.079 12 L HA -0.027 4.310 4.340 -0.006 0.000 0.210 12 L C 2.247 179.304 176.870 0.312 0.000 1.081 12 L CA 1.349 56.278 54.840 0.149 0.000 0.752 12 L CB -0.446 41.692 42.059 0.132 0.000 0.896 12 L HN 0.674 nan 8.230 nan 0.000 0.433 13 W N 0.245 121.573 121.300 0.048 0.000 2.611 13 W HA -0.105 4.552 4.660 -0.005 0.000 0.251 13 W C 2.391 178.934 176.519 0.040 0.000 1.265 13 W CA 0.487 57.859 57.345 0.044 0.000 1.295 13 W CB -1.107 28.384 29.460 0.051 0.000 1.129 13 W HN 0.334 nan 8.180 nan 0.000 0.630 14 N N 1.572 120.425 118.700 0.255 0.000 2.135 14 N HA -0.161 4.575 4.740 -0.006 0.000 0.186 14 N C 1.971 177.539 175.510 0.095 0.000 1.027 14 N CA 1.786 54.925 53.050 0.149 0.000 0.849 14 N CB -0.083 38.480 38.487 0.126 0.000 1.002 14 N HN 0.265 nan 8.380 nan 0.000 0.425 15 R N 0.426 120.988 120.500 0.104 0.000 2.115 15 R HA 0.036 4.373 4.340 -0.006 0.000 0.226 15 R C 1.223 177.561 176.300 0.063 0.000 1.100 15 R CA 1.083 57.225 56.100 0.070 0.000 0.980 15 R CB -0.332 30.010 30.300 0.070 0.000 0.875 15 R HN 0.268 nan 8.270 nan 0.000 0.445 16 E N 0.689 120.942 120.200 0.088 0.000 2.481 16 E HA 0.052 4.399 4.350 -0.006 0.000 0.195 16 E C 0.354 176.949 176.600 -0.009 0.000 1.047 16 E CA 0.323 56.747 56.400 0.041 0.000 0.867 16 E CB 0.263 29.991 29.700 0.048 0.000 0.858 16 E HN 0.649 nan 8.360 nan 0.000 0.513 17 G N 2.372 111.179 108.800 0.013 0.000 2.295 17 G HA2 -0.328 3.629 3.960 -0.006 0.000 0.287 17 G HA3 -0.328 3.629 3.960 -0.006 0.000 0.287 17 G C -0.196 174.679 174.900 -0.041 0.000 1.055 17 G CA 0.308 45.408 45.100 -0.000 0.000 0.922 17 G HN 0.128 nan 8.290 nan 0.000 0.503 18 R N -1.000 119.429 120.500 -0.117 0.000 2.664 18 R HA 0.578 4.915 4.340 -0.006 0.000 0.286 18 R C 0.731 176.935 176.300 -0.161 0.000 0.967 18 R CA -1.044 54.873 56.100 -0.305 0.000 0.933 18 R CB 1.266 31.026 30.300 -0.900 0.000 1.146 18 R HN 0.217 nan 8.270 nan 0.000 0.468 19 L N 3.601 124.664 121.223 -0.267 0.000 2.477 19 L HA 0.111 4.448 4.340 -0.006 0.000 0.272 19 L C -0.424 176.422 176.870 -0.039 0.000 1.157 19 L CA -0.116 54.481 54.840 -0.404 0.000 0.889 19 L CB 0.229 41.726 42.059 -0.936 0.000 1.158 19 L HN 0.290 nan 8.230 nan 0.000 0.473 20 L N 3.973 125.340 121.223 0.241 0.000 2.342 20 L HA 0.613 4.949 4.340 -0.006 0.000 0.276 20 L C 0.205 177.442 176.870 0.611 0.000 0.997 20 L CA 0.265 55.425 54.840 0.534 0.000 0.838 20 L CB 1.274 43.639 42.059 0.509 0.000 1.224 20 L HN 0.545 nan 8.230 nan 0.000 0.416 21 G N 3.012 112.198 108.800 0.644 0.000 2.727 21 G HA2 0.048 4.005 3.960 -0.006 0.000 0.212 21 G HA3 0.048 4.005 3.960 -0.006 0.000 0.212 21 G C -0.152 175.022 174.900 0.456 0.000 2.076 21 G CA 0.040 45.440 45.100 0.500 0.000 0.744 21 G HN 0.591 nan 8.290 nan 0.000 0.775 22 W N 2.233 123.592 121.300 0.098 0.000 3.256 22 W HA 0.369 5.026 4.660 -0.005 0.000 0.269 22 W C 0.566 177.086 176.519 0.001 0.000 1.310 22 W CA -0.719 56.610 57.345 -0.028 0.000 1.673 22 W CB -0.962 28.390 29.460 -0.179 0.000 1.115 22 W HN -0.046 nan 8.180 nan 0.000 0.686 23 T N 1.335 116.053 114.554 0.273 0.000 2.817 23 T HA -0.053 4.294 4.350 -0.006 0.000 0.295 23 T C -0.213 174.491 174.700 0.005 0.000 0.958 23 T CA 0.152 62.325 62.100 0.121 0.000 1.157 23 T CB 0.627 69.552 68.868 0.093 0.000 0.898 23 T HN -0.169 nan 8.240 nan 0.000 0.536 24 D N 4.442 124.821 120.400 -0.035 0.000 2.483 24 D HA 0.247 4.883 4.640 -0.006 0.000 0.220 24 D C -0.230 175.987 176.300 -0.138 0.000 1.173 24 D CA -0.122 53.832 54.000 -0.075 0.000 0.964 24 D CB -0.199 40.562 40.800 -0.065 0.000 1.046 24 D HN 0.384 nan 8.370 nan 0.000 0.517 25 L N 3.997 125.105 121.223 -0.192 0.000 2.375 25 L HA 0.588 4.924 4.340 -0.006 0.000 0.268 25 L C -1.854 174.909 176.870 -0.179 0.000 1.058 25 L CA -1.887 52.804 54.840 -0.249 0.000 0.803 25 L CB 1.685 43.491 42.059 -0.422 0.000 1.212 25 L HN 0.250 nan 8.230 nan 0.000 0.451 26 P HA 0.289 nan 4.420 nan 0.000 0.281 26 P C -0.841 176.403 177.300 -0.093 0.000 1.264 26 P CA -0.647 62.386 63.100 -0.113 0.000 0.824 26 P CB 1.291 32.938 31.700 -0.088 0.000 1.092 27 L N 0.732 121.912 121.223 -0.072 0.000 2.473 27 L HA 0.206 4.543 4.340 -0.006 0.000 0.268 27 L C 1.632 178.491 176.870 -0.019 0.000 1.215 27 L CA 0.019 54.839 54.840 -0.033 0.000 0.823 27 L CB 0.074 42.121 42.059 -0.021 0.000 1.099 27 L HN 0.523 nan 8.230 nan 0.000 0.483 28 T N -1.614 112.943 114.554 0.006 0.000 2.849 28 T HA 0.433 4.779 4.350 -0.006 0.000 0.276 28 T C 1.067 175.773 174.700 0.010 0.000 0.971 28 T CA -0.203 61.903 62.100 0.009 0.000 0.949 28 T CB 1.358 70.242 68.868 0.026 0.000 1.093 28 T HN 0.602 nan 8.240 nan 0.000 0.545 29 A N 0.160 122.986 122.820 0.011 0.000 1.883 29 A HA -0.089 4.228 4.320 -0.006 0.000 0.217 29 A C 2.246 179.839 177.584 0.016 0.000 1.186 29 A CA 2.114 54.156 52.037 0.009 0.000 0.624 29 A CB -1.309 17.696 19.000 0.009 0.000 0.822 29 A HN 0.952 nan 8.150 nan 0.000 0.444 30 E N 0.122 120.335 120.200 0.022 0.000 2.153 30 E HA -0.039 4.308 4.350 -0.006 0.000 0.194 30 E C 1.919 178.539 176.600 0.033 0.000 0.988 30 E CA 1.434 57.850 56.400 0.027 0.000 0.811 30 E CB -0.801 28.917 29.700 0.030 0.000 0.746 30 E HN 0.417 nan 8.360 nan 0.000 0.466 31 G N 0.315 109.137 108.800 0.037 0.000 2.422 31 G HA2 -0.260 3.697 3.960 -0.006 0.000 0.218 31 G HA3 -0.260 3.697 3.960 -0.006 0.000 0.218 31 G C 1.427 176.350 174.900 0.039 0.000 1.146 31 G CA 0.751 45.880 45.100 0.049 0.000 0.769 31 G HN 0.344 nan 8.290 nan 0.000 0.547 32 E N 0.434 120.647 120.200 0.021 0.000 2.152 32 E HA 0.040 4.386 4.350 -0.006 0.000 0.192 32 E C 2.919 179.530 176.600 0.018 0.000 0.983 32 E CA 0.547 56.954 56.400 0.012 0.000 0.818 32 E CB -0.103 29.596 29.700 -0.001 0.000 0.758 32 E HN 0.405 nan 8.360 nan 0.000 0.467 33 A N 1.468 124.300 122.820 0.021 0.000 1.877 33 A HA -0.263 4.054 4.320 -0.006 0.000 0.216 33 A C 2.066 179.669 177.584 0.031 0.000 1.186 33 A CA 1.420 53.470 52.037 0.022 0.000 0.620 33 A CB -0.476 18.536 19.000 0.021 0.000 0.822 33 A HN 0.171 nan 8.150 nan 0.000 0.443 34 Q N -0.585 119.239 119.800 0.039 0.000 2.135 34 Q HA -0.121 4.215 4.340 -0.006 0.000 0.204 34 Q C 2.390 178.427 176.000 0.062 0.000 0.981 34 Q CA 1.434 57.266 55.803 0.049 0.000 0.856 34 Q CB -0.412 28.359 28.738 0.054 0.000 0.902 34 Q HN 0.694 nan 8.270 nan 0.000 0.425 35 A N 1.320 124.176 122.820 0.059 0.000 1.898 35 A HA -0.172 4.145 4.320 -0.006 0.000 0.216 35 A C 1.999 179.620 177.584 0.062 0.000 1.181 35 A CA 1.157 53.235 52.037 0.068 0.000 0.620 35 A CB -0.343 18.680 19.000 0.038 0.000 0.819 35 A HN 0.199 nan 8.150 nan 0.000 0.442 36 R N -0.673 119.851 120.500 0.039 0.000 2.120 36 R HA -0.051 4.286 4.340 -0.006 0.000 0.234 36 R C 2.203 178.528 176.300 0.042 0.000 1.123 36 R CA 1.208 57.327 56.100 0.031 0.000 0.975 36 R CB -0.284 30.025 30.300 0.015 0.000 0.866 36 R HN 0.453 nan 8.270 nan 0.000 0.446 37 R N 0.596 121.124 120.500 0.048 0.000 2.241 37 R HA -0.044 4.293 4.340 -0.006 0.000 0.224 37 R C 2.020 178.361 176.300 0.068 0.000 1.101 37 R CA 0.752 56.881 56.100 0.049 0.000 0.995 37 R CB -0.137 30.190 30.300 0.046 0.000 0.870 37 R HN 0.255 nan 8.270 nan 0.000 0.463 38 L N 0.508 121.789 121.223 0.096 0.000 2.240 38 L HA -0.022 4.315 4.340 -0.006 0.000 0.211 38 L C 1.124 178.081 176.870 0.144 0.000 1.106 38 L CA 0.491 55.413 54.840 0.136 0.000 0.793 38 L CB -0.193 41.986 42.059 0.199 0.000 0.927 38 L HN 0.027 nan 8.230 nan 0.000 0.446 39 K N 0.526 120.992 120.400 0.111 0.000 2.451 39 K HA 0.118 4.435 4.320 -0.006 0.000 0.280 39 K C 1.087 177.706 176.600 0.033 0.000 1.020 39 K CA 0.887 57.216 56.287 0.069 0.000 1.008 39 K CB 0.357 32.867 32.500 0.016 0.000 0.917 39 K HN 0.217 nan 8.250 nan 0.000 0.478 40 G N 2.443 111.247 108.800 0.006 0.000 2.205 40 G HA2 -0.344 3.613 3.960 -0.006 0.000 0.261 40 G HA3 -0.344 3.613 3.960 -0.006 0.000 0.261 40 G C 0.625 175.524 174.900 -0.001 0.000 0.980 40 G CA 0.449 45.541 45.100 -0.014 0.000 0.632 40 G HN 0.773 nan 8.290 nan 0.000 0.533 41 A N -0.616 122.221 122.820 0.028 0.000 2.303 41 A HA 0.763 5.080 4.320 -0.006 0.000 0.217 41 A C 0.882 178.450 177.584 -0.027 0.000 1.205 41 A CA 0.557 52.609 52.037 0.025 0.000 0.875 41 A CB 0.278 19.315 19.000 0.063 0.000 0.910 41 A HN 0.572 nan 8.150 nan 0.000 0.501 42 L N 1.310 122.517 121.223 -0.027 0.000 2.330 42 L HA 0.420 4.757 4.340 -0.006 0.000 0.271 42 L C -2.190 174.552 176.870 -0.215 0.000 1.013 42 L CA -2.346 52.384 54.840 -0.183 0.000 0.816 42 L CB 1.806 43.887 42.059 0.037 0.000 1.287 42 L HN 0.076 nan 8.230 nan 0.000 0.435 43 P HA 0.077 nan 4.420 nan 0.000 0.272 43 P C -0.657 176.606 177.300 -0.062 0.000 1.223 43 P CA -0.415 62.480 63.100 -0.342 0.000 0.784 43 P CB 0.884 32.243 31.700 -0.567 0.000 0.923 44 S N 1.892 117.570 115.700 -0.037 0.000 4.183 44 S HA 0.215 4.682 4.470 -0.006 0.000 0.195 44 S C 0.573 175.209 174.600 0.061 0.000 1.421 44 S CA -0.307 57.902 58.200 0.015 0.000 0.920 44 S CB -1.088 62.072 63.200 -0.067 0.000 1.525 44 S HN 0.285 nan 8.310 nan 0.000 0.447 45 L N 1.534 122.834 121.223 0.128 0.000 2.331 45 L HA 0.548 4.885 4.340 -0.006 0.000 0.268 45 L C -2.252 174.683 176.870 0.109 0.000 1.015 45 L CA -2.938 51.950 54.840 0.081 0.000 0.807 45 L CB 0.399 42.480 42.059 0.036 0.000 1.293 45 L HN 0.088 nan 8.230 nan 0.000 0.451 46 P HA 0.125 nan 4.420 nan 0.000 0.266 46 P C -1.215 175.950 177.300 -0.225 0.000 1.195 46 P CA -0.069 62.983 63.100 -0.080 0.000 0.768 46 P CB 0.653 32.316 31.700 -0.062 0.000 0.838 47 A N 2.748 125.366 122.820 -0.336 0.000 2.350 47 A HA 0.779 5.096 4.320 -0.006 0.000 0.324 47 A C -1.196 176.019 177.584 -0.615 0.000 1.118 47 A CA -0.383 51.464 52.037 -0.317 0.000 0.783 47 A CB 0.554 19.578 19.000 0.039 0.000 1.236 47 A HN 0.350 nan 8.150 nan 0.000 0.457 48 F N 0.537 120.618 119.950 0.219 0.000 2.563 48 F HA 0.778 5.302 4.527 -0.004 0.000 0.316 48 F C 0.538 176.490 175.800 0.253 0.000 1.076 48 F CA -0.447 57.723 58.000 0.283 0.000 0.921 48 F CB 2.582 41.786 39.000 0.341 0.000 1.209 48 F HN 0.533 nan 8.300 nan 0.000 0.462 49 S N 0.738 116.687 115.700 0.414 0.000 2.541 49 S HA 0.493 4.960 4.470 -0.006 0.000 0.271 49 S C -0.785 173.916 174.600 0.169 0.000 1.133 49 S CA -0.624 57.740 58.200 0.273 0.000 0.876 49 S CB 1.548 64.877 63.200 0.215 0.000 1.105 49 S HN 0.785 nan 8.310 nan 0.000 0.470 50 S N 1.501 117.276 115.700 0.126 0.000 2.563 50 S HA 0.051 4.518 4.470 -0.006 0.000 0.284 50 S C 1.091 175.726 174.600 0.058 0.000 1.331 50 S CA 0.558 58.822 58.200 0.106 0.000 1.047 50 S CB 0.175 63.550 63.200 0.291 0.000 0.859 50 S HN 0.791 nan 8.310 nan 0.000 0.514 51 D N 3.514 123.909 120.400 -0.007 0.000 2.347 51 D HA -0.030 4.607 4.640 -0.006 0.000 0.213 51 D C 0.638 176.905 176.300 -0.055 0.000 0.985 51 D CA 0.129 54.102 54.000 -0.046 0.000 0.879 51 D CB -0.407 40.337 40.800 -0.093 0.000 0.919 51 D HN 0.471 nan 8.370 nan 0.000 0.526 52 L N 1.076 122.282 121.223 -0.028 0.000 2.490 52 L HA 0.031 4.368 4.340 -0.006 0.000 0.274 52 L C 2.147 178.989 176.870 -0.045 0.000 1.201 52 L CA -0.350 54.472 54.840 -0.029 0.000 0.869 52 L CB 0.803 42.899 42.059 0.062 0.000 1.123 52 L HN -0.082 nan 8.230 nan 0.000 0.484 53 M N 3.637 123.193 119.600 -0.073 0.000 2.113 53 M HA -0.287 4.189 4.480 -0.006 0.000 0.255 53 M C 2.401 178.631 176.300 -0.117 0.000 1.073 53 M CA 2.225 57.471 55.300 -0.089 0.000 1.091 53 M CB -0.137 32.409 32.600 -0.090 0.000 1.309 53 M HN 0.668 nan 8.290 nan 0.000 0.407 54 R N -0.004 120.394 120.500 -0.170 0.000 2.127 54 R HA -0.101 4.235 4.340 -0.006 0.000 0.238 54 R C 1.946 178.108 176.300 -0.229 0.000 1.134 54 R CA 1.512 57.458 56.100 -0.256 0.000 0.975 54 R CB -1.008 28.998 30.300 -0.490 0.000 0.865 54 R HN 0.475 nan 8.270 nan 0.000 0.447 55 A N 1.885 124.588 122.820 -0.196 0.000 1.855 55 A HA -0.006 4.310 4.320 -0.006 0.000 0.213 55 A C 2.248 179.781 177.584 -0.084 0.000 1.195 55 A CA 0.730 52.712 52.037 -0.093 0.000 0.610 55 A CB -0.313 18.642 19.000 -0.075 0.000 0.837 55 A HN 0.271 nan 8.150 nan 0.000 0.444 56 R N -0.831 119.619 120.500 -0.083 0.000 2.103 56 R HA -0.189 4.148 4.340 -0.006 0.000 0.242 56 R C 2.407 178.620 176.300 -0.145 0.000 1.142 56 R CA 1.789 57.827 56.100 -0.103 0.000 0.960 56 R CB -0.309 29.946 30.300 -0.074 0.000 0.858 56 R HN 0.421 nan 8.270 nan 0.000 0.439 57 R N 0.596 121.024 120.500 -0.120 0.000 2.092 57 R HA -0.055 4.282 4.340 -0.006 0.000 0.231 57 R C 1.940 178.163 176.300 -0.128 0.000 1.119 57 R CA 1.905 57.939 56.100 -0.110 0.000 0.970 57 R CB -0.652 29.597 30.300 -0.084 0.000 0.864 57 R HN 0.097 nan 8.270 nan 0.000 0.440 58 T N 0.259 114.733 114.554 -0.132 0.000 2.708 58 T HA -0.075 4.272 4.350 -0.006 0.000 0.266 58 T C 1.770 176.260 174.700 -0.350 0.000 1.037 58 T CA 1.473 63.502 62.100 -0.118 0.000 1.146 58 T CB -0.504 68.376 68.868 0.021 0.000 0.865 58 T HN 0.419 nan 8.240 nan 0.000 0.435 59 A N 1.469 123.863 122.820 -0.711 0.000 1.883 59 A HA -0.189 4.127 4.320 -0.006 0.000 0.217 59 A C 2.230 179.535 177.584 -0.465 0.000 1.186 59 A CA 2.090 53.352 52.037 -1.293 0.000 0.624 59 A CB -0.715 17.618 19.000 -1.111 0.000 0.822 59 A HN 0.644 nan 8.150 nan 0.000 0.444 60 E N -0.117 119.923 120.200 -0.267 0.000 2.038 60 E HA -0.190 4.157 4.350 -0.006 0.000 0.195 60 E C 1.939 178.483 176.600 -0.092 0.000 1.000 60 E CA 1.338 57.658 56.400 -0.133 0.000 0.803 60 E CB -0.269 29.367 29.700 -0.106 0.000 0.750 60 E HN 0.601 nan 8.360 nan 0.000 0.448 61 L N 0.343 121.513 121.223 -0.088 0.000 2.265 61 L HA -0.120 4.217 4.340 -0.006 0.000 0.215 61 L C 2.395 179.259 176.870 -0.009 0.000 1.117 61 L CA 0.808 55.622 54.840 -0.043 0.000 0.782 61 L CB -0.284 41.756 42.059 -0.031 0.000 0.914 61 L HN 0.230 nan 8.230 nan 0.000 0.441 62 A N -0.597 122.230 122.820 0.012 0.000 2.238 62 A HA 0.277 4.593 4.320 -0.006 0.000 0.208 62 A C 1.666 179.331 177.584 0.135 0.000 1.177 62 A CA 0.755 52.885 52.037 0.155 0.000 0.804 62 A CB -0.333 18.858 19.000 0.318 0.000 0.823 62 A HN 0.512 nan 8.150 nan 0.000 0.482 63 G N -2.294 106.502 108.800 -0.007 0.000 2.131 63 G HA2 -0.215 3.742 3.960 -0.006 0.000 0.223 63 G HA3 -0.215 3.742 3.960 -0.006 0.000 0.223 63 G C -0.125 174.570 174.900 -0.340 0.000 0.990 63 G CA 0.103 45.096 45.100 -0.179 0.000 0.671 63 G HN 0.310 nan 8.290 nan 0.000 0.521 64 F N 0.494 120.379 119.950 -0.107 0.000 2.541 64 F HA 0.727 5.252 4.527 -0.003 0.000 0.331 64 F C 0.820 176.550 175.800 -0.118 0.000 1.057 64 F CA -0.765 57.182 58.000 -0.088 0.000 0.975 64 F CB 2.387 41.366 39.000 -0.034 0.000 1.246 64 F HN -0.056 nan 8.300 nan 0.000 0.484 65 S N 2.423 118.192 115.700 0.114 0.000 2.112 65 S HA 0.282 4.749 4.470 -0.006 0.000 0.151 65 S C -2.538 172.087 174.600 0.042 0.000 1.723 65 S CA -0.968 57.250 58.200 0.030 0.000 1.263 65 S CB 0.011 63.208 63.200 -0.004 0.000 1.194 65 S HN 0.314 nan 8.310 nan 0.000 0.419 66 P HA 0.237 nan 4.420 nan 0.000 0.272 66 P C -0.410 176.922 177.300 0.052 0.000 1.230 66 P CA -0.577 62.547 63.100 0.041 0.000 0.788 66 P CB 0.834 32.593 31.700 0.097 0.000 0.949 67 R N 1.808 122.369 120.500 0.102 0.000 2.349 67 R HA 0.405 4.741 4.340 -0.006 0.000 0.299 67 R C -0.286 176.161 176.300 0.245 0.000 1.027 67 R CA -0.591 55.619 56.100 0.183 0.000 0.958 67 R CB 0.175 30.701 30.300 0.378 0.000 1.047 67 R HN 0.443 nan 8.270 nan 0.000 0.468 68 L N 4.874 126.114 121.223 0.028 0.000 2.326 68 L HA 0.356 4.692 4.340 -0.006 0.000 0.278 68 L C -0.958 175.798 176.870 -0.190 0.000 1.092 68 L CA -0.506 54.333 54.840 -0.002 0.000 0.810 68 L CB 0.761 42.789 42.059 -0.052 0.000 1.153 68 L HN 0.655 nan 8.230 nan 0.000 0.439 69 Y N 2.500 122.818 120.300 0.030 0.000 2.332 69 Y HA 0.264 4.810 4.550 -0.006 0.000 0.325 69 Y C -1.924 173.890 175.900 -0.143 0.000 1.054 69 Y CA -1.430 56.646 58.100 -0.039 0.000 1.119 69 Y CB 1.881 40.308 38.460 -0.055 0.000 1.168 69 Y HN 0.393 nan 8.280 nan 0.000 0.439 70 P HA -0.080 nan 4.420 nan 0.000 0.226 70 P C 0.667 177.891 177.300 -0.127 0.000 1.153 70 P CA 1.147 64.164 63.100 -0.139 0.000 0.777 70 P CB 0.441 32.026 31.700 -0.192 0.000 0.794 71 E N -0.829 119.319 120.200 -0.088 0.000 2.338 71 E HA -0.067 4.279 4.350 -0.006 0.000 0.197 71 E C 1.357 177.777 176.600 -0.300 0.000 1.007 71 E CA 0.704 57.014 56.400 -0.150 0.000 0.849 71 E CB -0.676 28.962 29.700 -0.103 0.000 0.774 71 E HN 0.288 nan 8.360 nan 0.000 0.506 72 L N 0.350 121.366 121.223 -0.345 0.000 2.592 72 L HA 0.148 4.485 4.340 -0.006 0.000 0.227 72 L C 0.614 177.514 176.870 0.049 0.000 1.127 72 L CA -0.177 54.510 54.840 -0.255 0.000 0.884 72 L CB 0.127 42.013 42.059 -0.289 0.000 1.065 72 L HN -0.043 nan 8.230 nan 0.000 0.457 73 R N 0.675 121.186 120.500 0.017 0.000 2.738 73 R HA 0.049 4.386 4.340 -0.006 0.000 0.268 73 R C 0.410 176.765 176.300 0.092 0.000 1.062 73 R CA -0.315 55.772 56.100 -0.022 0.000 1.158 73 R CB 0.528 30.689 30.300 -0.231 0.000 1.046 73 R HN -0.061 nan 8.270 nan 0.000 0.493 74 E N 1.426 121.453 120.200 -0.288 0.000 2.410 74 E HA 0.008 4.355 4.350 -0.006 0.000 0.255 74 E C -0.293 176.295 176.600 -0.020 0.000 1.194 74 E CA -0.165 56.176 56.400 -0.099 0.000 0.955 74 E CB 0.456 30.020 29.700 -0.227 0.000 0.988 74 E HN 0.429 nan 8.360 nan 0.000 0.461 75 I N 2.103 122.267 120.570 -0.677 0.000 2.754 75 I HA -0.018 4.148 4.170 -0.006 0.000 0.285 75 I C -0.133 175.506 176.117 -0.797 0.000 1.166 75 I CA -0.189 60.518 61.300 -0.989 0.000 1.417 75 I CB 0.387 37.416 38.000 -1.618 0.000 1.382 75 I HN 0.587 nan 8.210 nan 0.000 0.588 76 H N 7.378 125.872 119.070 -0.960 0.000 2.864 76 H HA 0.167 4.719 4.556 -0.005 0.000 0.281 76 H C -0.138 174.749 175.328 -0.736 0.000 1.093 76 H CA -0.371 54.907 56.048 -1.284 0.000 1.453 76 H CB 0.295 28.953 29.762 -1.841 0.000 1.462 76 H HN 0.495 nan 8.280 nan 0.000 0.480 77 F N 3.543 123.327 119.950 -0.277 0.000 2.802 77 F HA 0.096 4.620 4.527 -0.006 0.000 0.300 77 F C 2.108 177.655 175.800 -0.421 0.000 1.168 77 F CA 0.857 58.722 58.000 -0.224 0.000 1.433 77 F CB -0.440 38.538 39.000 -0.037 0.000 1.115 77 F HN 0.894 nan 8.300 nan 0.000 0.582 78 G N 1.091 109.462 108.800 -0.714 0.000 2.611 78 G HA2 -0.393 3.563 3.960 -0.006 0.000 0.301 78 G HA3 -0.393 3.563 3.960 -0.006 0.000 0.301 78 G C 1.419 176.203 174.900 -0.193 0.000 1.233 78 G CA 0.606 45.340 45.100 -0.609 0.000 0.993 78 G HN 0.550 nan 8.290 nan 0.000 0.553 79 A N -0.614 122.109 122.820 -0.162 0.000 2.125 79 A HA 0.275 4.591 4.320 -0.006 0.000 0.219 79 A C 2.424 179.959 177.584 -0.081 0.000 1.156 79 A CA 2.000 53.984 52.037 -0.088 0.000 0.671 79 A CB -0.332 18.615 19.000 -0.089 0.000 0.794 79 A HN 0.871 nan 8.150 nan 0.000 0.459 80 L N -0.063 121.098 121.223 -0.103 0.000 2.591 80 L HA 0.047 4.384 4.340 -0.006 0.000 0.228 80 L C 0.156 176.984 176.870 -0.069 0.000 1.133 80 L CA -0.251 54.522 54.840 -0.112 0.000 0.880 80 L CB -0.317 41.655 42.059 -0.145 0.000 1.033 80 L HN 0.263 nan 8.230 nan 0.000 0.450 81 E N 1.152 121.384 120.200 0.055 0.000 2.465 81 E HA 0.024 4.371 4.350 -0.006 0.000 0.260 81 E C 1.189 177.821 176.600 0.053 0.000 0.980 81 E CA 1.004 57.498 56.400 0.158 0.000 0.927 81 E CB 0.709 30.571 29.700 0.271 0.000 0.934 81 E HN 0.367 nan 8.360 nan 0.000 0.459 82 G N 2.322 111.097 108.800 -0.042 0.000 2.184 82 G HA2 -0.339 3.618 3.960 -0.006 0.000 0.264 82 G HA3 -0.339 3.618 3.960 -0.006 0.000 0.264 82 G C 0.532 175.101 174.900 -0.552 0.000 0.975 82 G CA 0.330 45.063 45.100 -0.612 0.000 0.642 82 G HN 0.812 nan 8.290 nan 0.000 0.536 83 A N 0.124 122.747 122.820 -0.329 0.000 2.462 83 A HA 0.639 4.956 4.320 -0.006 0.000 0.243 83 A C 0.762 178.189 177.584 -0.261 0.000 1.076 83 A CA -0.047 51.834 52.037 -0.260 0.000 0.773 83 A CB 0.321 19.201 19.000 -0.200 0.000 1.010 83 A HN 0.879 nan 8.150 nan 0.000 0.493 84 L N 3.036 124.138 121.223 -0.201 0.000 2.410 84 L HA -0.026 4.311 4.340 -0.006 0.000 0.273 84 L C 1.452 178.291 176.870 -0.052 0.000 1.152 84 L CA -0.234 54.527 54.840 -0.131 0.000 0.855 84 L CB 0.681 42.677 42.059 -0.105 0.000 1.129 84 L HN 1.054 nan 8.230 nan 0.000 0.463 85 W N 4.175 125.380 121.300 -0.160 0.000 2.335 85 W HA -0.242 4.415 4.660 -0.005 0.000 0.311 85 W C 1.815 178.289 176.519 -0.075 0.000 1.213 85 W CA 2.121 59.394 57.345 -0.120 0.000 1.274 85 W CB 0.113 29.513 29.460 -0.101 0.000 1.148 85 W HN 0.885 nan 8.180 nan 0.000 0.498 86 E N -0.042 120.171 120.200 0.022 0.000 2.086 86 E HA -0.304 4.043 4.350 -0.006 0.000 0.200 86 E C 1.783 178.294 176.600 -0.148 0.000 1.012 86 E CA 2.885 59.252 56.400 -0.055 0.000 0.812 86 E CB -0.495 29.217 29.700 0.021 0.000 0.743 86 E HN 0.243 nan 8.360 nan 0.000 0.453 87 T N -1.128 113.347 114.554 -0.131 0.000 3.122 87 T HA 0.166 4.513 4.350 -0.006 0.000 0.250 87 T C 0.512 175.128 174.700 -0.140 0.000 1.067 87 T CA -0.527 61.502 62.100 -0.119 0.000 0.966 87 T CB 0.082 68.900 68.868 -0.083 0.000 1.002 87 T HN -0.028 nan 8.240 nan 0.000 0.542 88 L N 3.215 124.303 121.223 -0.225 0.000 2.453 88 L HA 0.257 4.594 4.340 -0.006 0.000 0.272 88 L C 0.471 177.257 176.870 -0.139 0.000 1.182 88 L CA -0.222 54.500 54.840 -0.196 0.000 0.858 88 L CB 0.217 42.052 42.059 -0.373 0.000 1.120 88 L HN 0.285 nan 8.230 nan 0.000 0.474 89 D N 6.255 126.662 120.400 0.011 0.000 2.493 89 D HA -0.042 4.595 4.640 -0.006 0.000 0.240 89 D C -1.675 174.571 176.300 -0.090 0.000 1.142 89 D CA -0.949 53.032 54.000 -0.031 0.000 0.872 89 D CB 1.500 42.287 40.800 -0.022 0.000 1.173 89 D HN 0.396 nan 8.370 nan 0.000 0.467 90 P HA -0.213 nan 4.420 nan 0.000 0.218 90 P C 1.164 178.404 177.300 -0.100 0.000 1.150 90 P CA 1.825 64.856 63.100 -0.116 0.000 0.841 90 P CB 0.058 31.704 31.700 -0.090 0.000 0.784 91 R N -2.347 118.067 120.500 -0.142 0.000 2.092 91 R HA -0.138 4.199 4.340 -0.006 0.000 0.231 91 R C 1.846 178.106 176.300 -0.067 0.000 1.119 91 R CA 1.435 57.445 56.100 -0.149 0.000 0.970 91 R CB -1.606 28.528 30.300 -0.276 0.000 0.864 91 R HN 0.162 nan 8.270 nan 0.000 0.440 92 Y N 1.491 121.800 120.300 0.015 0.000 2.220 92 Y HA 0.044 4.590 4.550 -0.005 0.000 0.291 92 Y C 2.289 178.157 175.900 -0.053 0.000 1.129 92 Y CA 0.593 58.745 58.100 0.087 0.000 1.161 92 Y CB -0.277 38.245 38.460 0.103 0.000 0.997 92 Y HN -0.013 nan 8.280 nan 0.000 0.522 93 K N 0.307 120.675 120.400 -0.054 0.000 2.009 93 K HA -0.281 4.035 4.320 -0.006 0.000 0.210 93 K C 2.135 178.737 176.600 0.004 0.000 1.049 93 K CA 2.020 58.147 56.287 -0.266 0.000 0.929 93 K CB -0.209 32.045 32.500 -0.409 0.000 0.714 93 K HN 0.415 nan 8.250 nan 0.000 0.440 94 E N 0.315 120.529 120.200 0.023 0.000 2.106 94 E HA -0.151 4.196 4.350 -0.006 0.000 0.192 94 E C 1.809 178.476 176.600 0.111 0.000 0.984 94 E CA 0.946 57.391 56.400 0.075 0.000 0.806 94 E CB -0.047 29.679 29.700 0.043 0.000 0.750 94 E HN 0.294 nan 8.360 nan 0.000 0.458 95 A N 1.314 124.207 122.820 0.121 0.000 1.883 95 A HA -0.181 4.136 4.320 -0.006 0.000 0.217 95 A C 2.230 179.874 177.584 0.100 0.000 1.186 95 A CA 1.502 53.631 52.037 0.154 0.000 0.624 95 A CB -0.746 18.434 19.000 0.301 0.000 0.822 95 A HN 0.365 nan 8.150 nan 0.000 0.444 96 L N -0.854 120.398 121.223 0.049 0.000 2.109 96 L HA -0.119 4.217 4.340 -0.006 0.000 0.207 96 L C 2.572 179.598 176.870 0.259 0.000 1.086 96 L CA 0.731 55.609 54.840 0.063 0.000 0.760 96 L CB -0.474 41.648 42.059 0.105 0.000 0.910 96 L HN 0.379 nan 8.230 nan 0.000 0.437 97 L N -0.438 120.947 121.223 0.269 0.000 2.017 97 L HA -0.193 4.144 4.340 -0.006 0.000 0.208 97 L C 2.565 179.561 176.870 0.210 0.000 1.073 97 L CA 1.425 56.411 54.840 0.243 0.000 0.745 97 L CB -0.407 41.785 42.059 0.222 0.000 0.894 97 L HN 0.215 nan 8.230 nan 0.000 0.432 98 R N -1.018 119.599 120.500 0.195 0.000 2.299 98 R HA -0.030 4.307 4.340 -0.006 0.000 0.197 98 R C 0.075 176.550 176.300 0.291 0.000 0.971 98 R CA -0.105 56.109 56.100 0.190 0.000 1.030 98 R CB 0.012 30.396 30.300 0.141 0.000 0.932 98 R HN 0.076 nan 8.270 nan 0.000 0.477 99 F N 2.049 122.051 119.950 0.087 0.000 2.983 99 F HA -0.318 4.206 4.527 -0.006 0.000 0.288 99 F C -0.354 175.517 175.800 0.118 0.000 0.980 99 F CA 1.076 59.133 58.000 0.095 0.000 0.965 99 F CB -1.082 37.980 39.000 0.103 0.000 0.967 99 F HN 0.260 nan 8.300 nan 0.000 0.800 100 Q N -0.337 119.516 119.800 0.089 0.000 2.527 100 Q HA 0.560 4.896 4.340 -0.006 0.000 0.280 100 Q C 0.300 176.363 176.000 0.106 0.000 0.977 100 Q CA -0.779 55.073 55.803 0.080 0.000 0.837 100 Q CB 1.596 30.405 28.738 0.119 0.000 1.454 100 Q HN 1.157 nan 8.270 nan 0.000 0.387 101 G N 1.167 110.027 108.800 0.099 0.000 2.371 101 G HA2 -0.284 3.672 3.960 -0.006 0.000 0.299 101 G HA3 -0.284 3.672 3.960 -0.006 0.000 0.299 101 G C -1.016 174.008 174.900 0.207 0.000 1.014 101 G CA 0.594 45.766 45.100 0.119 0.000 1.097 101 G HN 0.577 nan 8.290 nan 0.000 0.512 102 F N 1.861 121.817 119.950 0.009 0.000 2.427 102 F HA 0.658 5.182 4.527 -0.006 0.000 0.348 102 F C -0.239 175.582 175.800 0.036 0.000 1.125 102 F CA -1.925 56.106 58.000 0.050 0.000 0.989 102 F CB 1.499 40.489 39.000 -0.016 0.000 1.165 102 F HN 0.214 nan 8.300 nan 0.000 0.442 103 H N 7.499 126.315 119.070 -0.423 0.000 2.607 103 H HA 0.346 4.899 4.556 -0.005 0.000 0.248 103 H C -2.735 172.293 175.328 -0.500 0.000 1.355 103 H CA -2.177 53.607 56.048 -0.440 0.000 1.524 103 H CB 0.993 30.642 29.762 -0.187 0.000 1.563 103 H HN 0.406 nan 8.280 nan 0.000 0.509 104 P HA 0.184 nan 4.420 nan 0.000 0.271 104 P C -2.827 174.317 177.300 -0.260 0.000 1.216 104 P CA -1.395 61.389 63.100 -0.527 0.000 0.776 104 P CB 0.795 32.077 31.700 -0.696 0.000 0.881 105 P HA 0.066 nan 4.420 nan 0.000 0.268 105 P C 1.110 178.303 177.300 -0.178 0.000 1.205 105 P CA 1.038 64.047 63.100 -0.152 0.000 0.771 105 P CB -0.014 31.628 31.700 -0.096 0.000 0.858 106 G N 1.508 110.217 108.800 -0.152 0.000 2.175 106 G HA2 -0.173 3.783 3.960 -0.006 0.000 0.265 106 G HA3 -0.173 3.783 3.960 -0.006 0.000 0.265 106 G C 0.588 175.303 174.900 -0.307 0.000 0.979 106 G CA 0.218 45.225 45.100 -0.154 0.000 0.663 106 G HN 0.900 nan 8.290 nan 0.000 0.533 107 G N -1.113 107.461 108.800 -0.376 0.000 3.217 107 G HA2 0.663 4.619 3.960 -0.006 0.000 0.213 107 G HA3 0.663 4.619 3.960 -0.006 0.000 0.213 107 G C -0.647 174.023 174.900 -0.384 0.000 1.294 107 G CA 0.211 44.920 45.100 -0.651 0.000 0.987 107 G HN 0.533 nan 8.290 nan 0.000 0.584 108 E N -0.076 119.853 120.200 -0.452 0.000 2.166 108 E HA 0.480 4.827 4.350 -0.006 0.000 0.275 108 E C 0.251 176.603 176.600 -0.414 0.000 0.941 108 E CA -0.590 55.610 56.400 -0.332 0.000 0.784 108 E CB 1.321 30.858 29.700 -0.272 0.000 1.115 108 E HN 0.526 nan 8.360 nan 0.000 0.399 109 S N 3.725 119.099 115.700 -0.543 0.000 2.603 109 S HA 0.116 4.583 4.470 -0.006 0.000 0.268 109 S C 1.275 175.746 174.600 -0.215 0.000 1.317 109 S CA -0.662 57.184 58.200 -0.591 0.000 1.012 109 S CB 0.898 63.592 63.200 -0.843 0.000 0.926 109 S HN 0.737 nan 8.310 nan 0.000 0.539 110 L N 1.512 122.681 121.223 -0.090 0.000 2.131 110 L HA -0.102 4.235 4.340 -0.006 0.000 0.210 110 L C 2.781 179.638 176.870 -0.023 0.000 1.092 110 L CA 1.232 56.042 54.840 -0.050 0.000 0.759 110 L CB -0.647 41.319 42.059 -0.156 0.000 0.903 110 L HN 0.818 nan 8.230 nan 0.000 0.435 111 S N -0.319 115.353 115.700 -0.047 0.000 2.368 111 S HA -0.154 4.313 4.470 -0.006 0.000 0.225 111 S C 2.118 176.706 174.600 -0.021 0.000 1.030 111 S CA 1.174 59.365 58.200 -0.015 0.000 0.999 111 S CB -0.196 62.998 63.200 -0.010 0.000 0.844 111 S HN 0.533 nan 8.310 nan 0.000 0.459 112 A N 0.863 123.656 122.820 -0.045 0.000 1.930 112 A HA -0.030 4.287 4.320 -0.006 0.000 0.217 112 A C 1.876 179.471 177.584 0.017 0.000 1.175 112 A CA 1.217 53.241 52.037 -0.022 0.000 0.627 112 A CB -0.777 18.192 19.000 -0.052 0.000 0.815 112 A HN 0.490 nan 8.150 nan 0.000 0.443 113 F N 0.875 120.737 119.950 -0.145 0.000 2.102 113 F HA -0.197 4.326 4.527 -0.006 0.000 0.298 113 F C 2.400 178.069 175.800 -0.218 0.000 1.105 113 F CA 2.192 60.102 58.000 -0.150 0.000 1.239 113 F CB -0.659 38.239 39.000 -0.170 0.000 0.991 113 F HN 0.326 nan 8.300 nan 0.000 0.474 114 Q N -0.114 119.475 119.800 -0.352 0.000 2.084 114 Q HA -0.258 4.079 4.340 -0.006 0.000 0.202 114 Q C 2.304 177.911 176.000 -0.654 0.000 0.978 114 Q CA 1.952 57.320 55.803 -0.725 0.000 0.844 114 Q CB -0.436 28.126 28.738 -0.293 0.000 0.898 114 Q HN 0.609 nan 8.270 nan 0.000 0.426 115 E N 0.904 120.974 120.200 -0.217 0.000 2.077 115 E HA -0.261 4.086 4.350 -0.006 0.000 0.193 115 E C 2.085 178.636 176.600 -0.082 0.000 0.989 115 E CA 1.042 57.412 56.400 -0.050 0.000 0.800 115 E CB 0.027 29.736 29.700 0.014 0.000 0.746 115 E HN 0.175 nan 8.360 nan 0.000 0.452 116 R N 0.136 120.556 120.500 -0.132 0.000 2.070 116 R HA -0.143 4.193 4.340 -0.006 0.000 0.233 116 R C 2.271 178.481 176.300 -0.150 0.000 1.137 116 R CA 1.740 57.788 56.100 -0.088 0.000 0.945 116 R CB -0.352 29.923 30.300 -0.041 0.000 0.845 116 R HN 0.088 nan 8.270 nan 0.000 0.430 117 V N 0.708 120.379 119.914 -0.406 0.000 2.261 117 V HA -0.224 3.893 4.120 -0.006 0.000 0.246 117 V C 2.154 178.160 176.094 -0.146 0.000 1.047 117 V CA 1.816 63.866 62.300 -0.418 0.000 1.015 117 V CB -0.614 30.719 31.823 -0.815 0.000 0.642 117 V HN 0.260 nan 8.190 nan 0.000 0.446 118 F N 0.365 120.265 119.950 -0.082 0.000 2.293 118 F HA -0.040 4.484 4.527 -0.006 0.000 0.300 118 F C 2.467 178.296 175.800 0.047 0.000 1.086 118 F CA 1.292 59.303 58.000 0.018 0.000 1.375 118 F CB -0.950 38.136 39.000 0.144 0.000 1.045 118 F HN 0.067 nan 8.300 nan 0.000 0.516 119 R N -0.389 120.223 120.500 0.187 0.000 2.092 119 R HA -0.177 4.159 4.340 -0.006 0.000 0.231 119 R C 2.278 178.612 176.300 0.055 0.000 1.119 119 R CA 1.191 57.359 56.100 0.115 0.000 0.970 119 R CB -0.631 29.718 30.300 0.082 0.000 0.864 119 R HN 0.234 nan 8.270 nan 0.000 0.440 120 F N 1.073 120.970 119.950 -0.089 0.000 2.113 120 F HA -0.108 4.415 4.527 -0.006 0.000 0.297 120 F C 1.685 177.365 175.800 -0.199 0.000 1.103 120 F CA 1.416 59.308 58.000 -0.181 0.000 1.248 120 F CB -0.164 38.703 39.000 -0.220 0.000 0.999 120 F HN -0.034 nan 8.300 nan 0.000 0.475 121 L N 0.192 121.360 121.223 -0.091 0.000 2.083 121 L HA -0.228 4.109 4.340 -0.006 0.000 0.209 121 L C 2.505 179.294 176.870 -0.136 0.000 1.083 121 L CA 1.934 56.630 54.840 -0.240 0.000 0.752 121 L CB -0.995 40.770 42.059 -0.490 0.000 0.899 121 L HN 0.289 nan 8.230 nan 0.000 0.433 122 E N 0.645 120.854 120.200 0.015 0.000 2.160 122 E HA -0.199 4.148 4.350 -0.006 0.000 0.195 122 E C 2.047 178.606 176.600 -0.069 0.000 0.991 122 E CA 1.216 57.655 56.400 0.065 0.000 0.810 122 E CB -0.082 29.672 29.700 0.091 0.000 0.742 122 E HN 0.484 nan 8.360 nan 0.000 0.466 123 G N 0.791 109.464 108.800 -0.212 0.000 2.650 123 G HA2 0.010 3.967 3.960 -0.006 0.000 0.214 123 G HA3 0.010 3.967 3.960 -0.006 0.000 0.214 123 G C 0.686 175.390 174.900 -0.327 0.000 1.136 123 G CA -0.288 44.650 45.100 -0.270 0.000 0.789 123 G HN 0.091 nan 8.290 nan 0.000 0.536 124 L N 1.010 122.010 121.223 -0.372 0.000 2.462 124 L HA 0.171 4.508 4.340 -0.006 0.000 0.272 124 L C 1.056 177.851 176.870 -0.125 0.000 1.166 124 L CA -0.265 54.390 54.840 -0.308 0.000 0.880 124 L CB 0.972 42.865 42.059 -0.275 0.000 1.142 124 L HN -0.024 nan 8.230 nan 0.000 0.473 125 K N 2.830 123.183 120.400 -0.079 0.000 2.358 125 K HA 0.446 4.763 4.320 -0.006 0.000 0.197 125 K C -0.075 176.538 176.600 0.022 0.000 1.025 125 K CA 0.088 56.363 56.287 -0.020 0.000 1.104 125 K CB 0.964 33.455 32.500 -0.015 0.000 0.855 125 K HN 0.660 nan 8.250 nan 0.000 0.531 126 A N 1.375 124.222 122.820 0.045 0.000 2.597 126 A HA 0.503 4.820 4.320 -0.006 0.000 0.292 126 A C -2.997 174.651 177.584 0.107 0.000 1.057 126 A CA -1.191 50.891 52.037 0.075 0.000 0.674 126 A CB 0.823 19.873 19.000 0.083 0.000 1.278 126 A HN -0.167 nan 8.150 nan 0.000 0.416 127 P HA 0.395 nan 4.420 nan 0.000 0.264 127 P C -0.237 177.165 177.300 0.169 0.000 1.183 127 P CA 0.920 64.110 63.100 0.149 0.000 0.763 127 P CB 0.765 32.555 31.700 0.150 0.000 0.807 128 A N 2.367 125.306 122.820 0.199 0.000 2.609 128 A HA 0.610 4.927 4.320 -0.006 0.000 0.291 128 A C -1.352 176.323 177.584 0.151 0.000 1.096 128 A CA -0.537 51.618 52.037 0.197 0.000 0.684 128 A CB 1.139 20.370 19.000 0.385 0.000 1.282 128 A HN 0.266 nan 8.150 nan 0.000 0.412 129 V N 1.231 121.147 119.914 0.003 0.000 2.398 129 V HA 0.481 4.598 4.120 -0.006 0.000 0.286 129 V C -0.595 175.370 176.094 -0.216 0.000 1.026 129 V CA -0.218 61.962 62.300 -0.201 0.000 0.868 129 V CB 1.080 32.563 31.823 -0.567 0.000 0.982 129 V HN 0.627 nan 8.190 nan 0.000 0.443 130 L N 5.370 126.449 121.223 -0.239 0.000 2.316 130 L HA 0.547 4.883 4.340 -0.006 0.000 0.280 130 L C -0.986 175.686 176.870 -0.329 0.000 1.006 130 L CA -0.277 54.494 54.840 -0.115 0.000 0.836 130 L CB 1.214 43.293 42.059 0.034 0.000 1.221 130 L HN 0.446 nan 8.230 nan 0.000 0.418 131 F N 2.038 121.980 119.950 -0.012 0.000 2.413 131 F HA 0.459 4.982 4.527 -0.007 0.000 0.359 131 F C 0.826 176.604 175.800 -0.036 0.000 1.122 131 F CA 0.137 58.111 58.000 -0.042 0.000 1.160 131 F CB 1.438 40.402 39.000 -0.060 0.000 1.146 131 F HN 0.460 nan 8.300 nan 0.000 0.514 132 T N 2.037 116.617 114.554 0.043 0.000 2.565 132 T HA 0.445 4.792 4.350 -0.006 0.000 0.253 132 T C -0.905 173.715 174.700 -0.134 0.000 0.868 132 T CA -0.465 61.645 62.100 0.017 0.000 1.213 132 T CB 0.744 69.658 68.868 0.076 0.000 1.518 132 T HN 0.512 nan 8.240 nan 0.000 0.474 133 H N -1.255 117.899 119.070 0.141 0.000 2.797 133 H HA 0.396 4.949 4.556 -0.005 0.000 0.362 133 H C 1.311 176.668 175.328 0.047 0.000 1.183 133 H CA -0.274 55.840 56.048 0.110 0.000 1.197 133 H CB 1.501 31.407 29.762 0.241 0.000 1.835 133 H HN 0.823 nan 8.280 nan 0.000 0.567 134 G N 0.287 109.155 108.800 0.114 0.000 2.469 134 G HA2 -0.290 3.667 3.960 -0.006 0.000 0.219 134 G HA3 -0.290 3.667 3.960 -0.006 0.000 0.219 134 G C 1.596 176.587 174.900 0.151 0.000 1.150 134 G CA 0.952 46.096 45.100 0.074 0.000 0.763 134 G HN 0.671 nan 8.290 nan 0.000 0.561 135 G N 0.015 108.963 108.800 0.246 0.000 2.422 135 G HA2 -0.069 3.888 3.960 -0.006 0.000 0.218 135 G HA3 -0.069 3.888 3.960 -0.006 0.000 0.218 135 G C 1.738 176.953 174.900 0.525 0.000 1.140 135 G CA 1.117 46.429 45.100 0.353 0.000 0.775 135 G HN 0.350 nan 8.290 nan 0.000 0.545 136 V N 0.483 120.663 119.914 0.443 0.000 2.379 136 V HA -0.133 3.984 4.120 -0.006 0.000 0.245 136 V C 2.993 179.142 176.094 0.092 0.000 1.044 136 V CA 1.309 63.746 62.300 0.228 0.000 1.036 136 V CB -0.214 31.700 31.823 0.152 0.000 0.664 136 V HN 0.242 nan 8.190 nan 0.000 0.453 137 V N 0.075 120.037 119.914 0.080 0.000 2.343 137 V HA -0.269 3.848 4.120 -0.006 0.000 0.247 137 V C 2.550 178.646 176.094 0.003 0.000 1.051 137 V CA 2.385 64.693 62.300 0.014 0.000 1.036 137 V CB -0.796 31.024 31.823 -0.006 0.000 0.654 137 V HN 0.480 nan 8.190 nan 0.000 0.451 138 R N 0.143 120.647 120.500 0.008 0.000 2.081 138 R HA -0.157 4.180 4.340 -0.006 0.000 0.235 138 R C 2.329 178.514 176.300 -0.190 0.000 1.131 138 R CA 1.601 57.628 56.100 -0.123 0.000 0.960 138 R CB -0.444 29.753 30.300 -0.172 0.000 0.856 138 R HN 0.492 nan 8.270 nan 0.000 0.436 139 A N 0.139 122.974 122.820 0.025 0.000 1.908 139 A HA -0.120 4.197 4.320 -0.006 0.000 0.218 139 A C 2.235 179.992 177.584 0.287 0.000 1.181 139 A CA 1.678 53.837 52.037 0.205 0.000 0.627 139 A CB -0.519 18.603 19.000 0.204 0.000 0.818 139 A HN 0.231 nan 8.150 nan 0.000 0.445 140 V N 0.021 120.050 119.914 0.191 0.000 2.307 140 V HA -0.226 3.890 4.120 -0.006 0.000 0.245 140 V C 2.563 178.768 176.094 0.184 0.000 1.045 140 V CA 1.849 64.271 62.300 0.203 0.000 1.024 140 V CB -0.767 31.044 31.823 -0.020 0.000 0.651 140 V HN 0.560 nan 8.190 nan 0.000 0.449 141 L N -0.585 120.676 121.223 0.063 0.000 2.046 141 L HA -0.174 4.162 4.340 -0.006 0.000 0.208 141 L C 2.796 179.675 176.870 0.015 0.000 1.077 141 L CA 1.680 56.534 54.840 0.023 0.000 0.747 141 L CB -0.591 41.448 42.059 -0.032 0.000 0.896 141 L HN 0.223 nan 8.230 nan 0.000 0.432 142 R N -0.185 120.301 120.500 -0.025 0.000 2.096 142 R HA -0.112 4.224 4.340 -0.006 0.000 0.235 142 R C 2.367 178.704 176.300 0.061 0.000 1.127 142 R CA 1.217 57.300 56.100 -0.028 0.000 0.968 142 R CB -0.386 29.826 30.300 -0.147 0.000 0.861 142 R HN 0.349 nan 8.270 nan 0.000 0.440 143 A N 0.806 123.711 122.820 0.141 0.000 2.015 143 A HA -0.053 4.264 4.320 -0.006 0.000 0.219 143 A C 1.778 179.375 177.584 0.020 0.000 1.163 143 A CA 0.928 53.032 52.037 0.112 0.000 0.646 143 A CB -0.180 18.910 19.000 0.150 0.000 0.806 143 A HN 0.190 nan 8.150 nan 0.000 0.448 144 L N -0.848 120.406 121.223 0.052 0.000 2.653 144 L HA 0.243 4.580 4.340 -0.006 0.000 0.232 144 L C 1.396 178.258 176.870 -0.014 0.000 1.169 144 L CA 0.375 55.213 54.840 -0.002 0.000 0.951 144 L CB -0.325 41.758 42.059 0.040 0.000 1.181 144 L HN 0.539 nan 8.230 nan 0.000 0.460 145 G N 0.423 109.220 108.800 -0.005 0.000 2.160 145 G HA2 -0.239 3.718 3.960 -0.006 0.000 0.244 145 G HA3 -0.239 3.718 3.960 -0.006 0.000 0.244 145 G C -0.015 174.878 174.900 -0.013 0.000 1.022 145 G CA 0.053 45.148 45.100 -0.009 0.000 0.741 145 G HN 0.495 nan 8.290 nan 0.000 0.508 146 E N -0.493 119.698 120.200 -0.015 0.000 2.336 146 E HA 0.406 4.753 4.350 -0.006 0.000 0.267 146 E C -0.690 175.887 176.600 -0.039 0.000 0.906 146 E CA -0.949 55.437 56.400 -0.024 0.000 0.781 146 E CB 1.490 31.175 29.700 -0.025 0.000 1.261 146 E HN 0.247 nan 8.360 nan 0.000 0.436 147 D N 0.073 120.449 120.400 -0.040 0.000 2.450 147 D HA 0.057 4.694 4.640 -0.006 0.000 0.247 147 D C 0.603 176.862 176.300 -0.069 0.000 1.162 147 D CA 0.105 54.073 54.000 -0.054 0.000 0.879 147 D CB 0.710 41.486 40.800 -0.040 0.000 1.163 147 D HN 0.537 nan 8.370 nan 0.000 0.472 148 G N 3.717 112.453 108.800 -0.106 0.000 3.383 148 G HA2 0.138 4.095 3.960 -0.006 0.000 0.251 148 G HA3 0.138 4.095 3.960 -0.006 0.000 0.251 148 G C 0.337 175.184 174.900 -0.089 0.000 1.203 148 G CA -0.378 44.655 45.100 -0.112 0.000 0.852 148 G HN 0.496 nan 8.290 nan 0.000 0.531 149 L N 1.746 122.924 121.223 -0.075 0.000 2.260 149 L HA 0.495 4.831 4.340 -0.006 0.000 0.289 149 L C -0.160 176.679 176.870 -0.052 0.000 1.057 149 L CA -0.782 54.018 54.840 -0.066 0.000 0.811 149 L CB 1.386 43.404 42.059 -0.068 0.000 1.184 149 L HN -0.007 nan 8.230 nan 0.000 0.429 150 V N 2.114 121.999 119.914 -0.049 0.000 2.709 150 V HA 0.645 4.762 4.120 -0.006 0.000 0.308 150 V C -2.522 173.549 176.094 -0.038 0.000 1.062 150 V CA -2.345 59.932 62.300 -0.039 0.000 0.901 150 V CB 1.622 33.423 31.823 -0.037 0.000 1.003 150 V HN 0.434 nan 8.190 nan 0.000 0.425 151 P HA 0.280 nan 4.420 nan 0.000 0.267 151 P C -2.753 174.532 177.300 -0.025 0.000 1.201 151 P CA -0.885 62.202 63.100 -0.022 0.000 0.775 151 P CB -0.495 31.200 31.700 -0.008 0.000 0.854 152 P HA 0.093 nan 4.420 nan 0.000 0.268 152 P C 0.928 178.231 177.300 0.005 0.000 1.205 152 P CA 1.116 64.197 63.100 -0.030 0.000 0.771 152 P CB 0.115 31.815 31.700 0.000 0.000 0.858 153 G N 1.286 110.094 108.800 0.014 0.000 2.155 153 G HA2 -0.222 3.735 3.960 -0.006 0.000 0.257 153 G HA3 -0.222 3.735 3.960 -0.006 0.000 0.257 153 G C 0.337 175.270 174.900 0.055 0.000 0.983 153 G CA 0.435 45.569 45.100 0.056 0.000 0.676 153 G HN 0.792 nan 8.290 nan 0.000 0.528 154 S N -0.867 114.851 115.700 0.030 0.000 2.747 154 S HA 0.969 5.436 4.470 -0.006 0.000 0.300 154 S C 0.075 174.696 174.600 0.034 0.000 1.121 154 S CA 0.431 58.653 58.200 0.035 0.000 0.995 154 S CB 2.623 65.833 63.200 0.016 0.000 1.113 154 S HN 1.962 nan 8.310 nan 0.000 0.547 155 A N -0.065 122.785 122.820 0.050 0.000 2.527 155 A HA 0.860 5.177 4.320 -0.006 0.000 0.293 155 A C -0.629 176.962 177.584 0.012 0.000 1.117 155 A CA -0.461 51.607 52.037 0.051 0.000 0.723 155 A CB 1.470 20.558 19.000 0.148 0.000 1.313 155 A HN 2.051 nan 8.150 nan 0.000 0.411 156 V N -2.208 117.678 119.914 -0.046 0.000 2.808 156 V HA 0.918 5.034 4.120 -0.006 0.000 0.308 156 V C -0.256 175.644 176.094 -0.323 0.000 1.099 156 V CA -0.260 61.948 62.300 -0.152 0.000 0.920 156 V CB 1.090 32.846 31.823 -0.112 0.000 1.014 156 V HN 2.063 nan 8.190 nan 0.000 0.425 157 A N 4.285 126.750 122.820 -0.591 0.000 2.304 157 A HA 0.978 5.295 4.320 -0.006 0.000 0.323 157 A C -0.194 177.108 177.584 -0.470 0.000 1.195 157 A CA -0.160 51.328 52.037 -0.914 0.000 0.826 157 A CB 1.497 19.400 19.000 -1.828 0.000 1.184 157 A HN 2.362 nan 8.150 nan 0.000 0.496 158 V N -0.438 119.288 119.914 -0.314 0.000 2.962 158 V HA 0.698 4.815 4.120 -0.006 0.000 0.313 158 V C -0.901 175.170 176.094 -0.039 0.000 1.099 158 V CA -0.836 61.395 62.300 -0.115 0.000 0.971 158 V CB 2.108 33.941 31.823 0.015 0.000 1.028 158 V HN 0.737 nan 8.190 nan 0.000 0.430 159 D N 3.684 124.083 120.400 -0.002 0.000 2.524 159 D HA 0.154 4.791 4.640 -0.006 0.000 0.222 159 D C -0.270 176.078 176.300 0.080 0.000 1.142 159 D CA -0.414 53.605 54.000 0.031 0.000 0.973 159 D CB 0.216 41.006 40.800 -0.016 0.000 1.025 159 D HN 0.740 nan 8.370 nan 0.000 0.519 160 W N 5.053 126.311 121.300 -0.070 0.000 2.210 160 W HA 0.209 4.865 4.660 -0.006 0.000 0.330 160 W C -2.132 174.345 176.519 -0.070 0.000 1.334 160 W CA -1.651 55.651 57.345 -0.072 0.000 1.227 160 W CB 1.367 30.794 29.460 -0.055 0.000 1.178 160 W HN 0.330 nan 8.180 nan 0.000 0.560 161 P HA 0.295 nan 4.420 nan 0.000 0.215 161 P C 0.043 176.915 177.300 -0.714 0.000 1.872 161 P CA -0.003 62.207 63.100 -1.483 0.000 0.996 161 P CB 0.384 30.954 31.700 -1.883 0.000 1.772 162 R N 0.750 121.040 120.500 -0.351 0.000 2.119 162 R HA 0.261 4.597 4.340 -0.006 0.000 0.202 162 R C 0.815 177.027 176.300 -0.146 0.000 1.114 162 R CA 0.536 56.499 56.100 -0.227 0.000 1.089 162 R CB 0.390 30.597 30.300 -0.155 0.000 1.000 162 R HN 0.261 nan 8.270 nan 0.000 0.487 163 R N -1.062 119.387 120.500 -0.086 0.000 2.728 163 R HA 0.376 4.712 4.340 -0.006 0.000 0.274 163 R C -1.382 174.900 176.300 -0.031 0.000 1.030 163 R CA -0.878 55.189 56.100 -0.055 0.000 0.876 163 R CB 1.101 31.366 30.300 -0.059 0.000 1.259 163 R HN -0.205 nan 8.270 nan 0.000 0.468 164 V N 2.374 122.265 119.914 -0.038 0.000 2.546 164 V HA 0.208 4.325 4.120 -0.006 0.000 0.284 164 V C 0.920 176.963 176.094 -0.085 0.000 1.050 164 V CA -0.394 61.871 62.300 -0.059 0.000 0.981 164 V CB 1.234 33.025 31.823 -0.054 0.000 0.990 164 V HN 0.664 nan 8.190 nan 0.000 0.474 165 L N 4.275 125.416 121.223 -0.136 0.000 2.349 165 L HA 0.413 4.749 4.340 -0.006 0.000 0.200 165 L C 0.312 177.093 176.870 -0.148 0.000 1.064 165 L CA 0.721 55.476 54.840 -0.142 0.000 0.821 165 L CB 0.648 42.595 42.059 -0.188 0.000 1.027 165 L HN 0.489 nan 8.230 nan 0.000 0.476 166 V N -0.162 119.623 119.914 -0.215 0.000 3.077 166 V HA 0.419 4.536 4.120 -0.006 0.000 0.299 166 V C -1.545 174.450 176.094 -0.166 0.000 1.276 166 V CA -0.629 61.573 62.300 -0.164 0.000 0.993 166 V CB 2.579 34.315 31.823 -0.145 0.000 1.076 166 V HN 0.146 nan 8.190 nan 0.000 0.434 167 R N 4.223 124.672 120.500 -0.084 0.000 2.343 167 R HA 0.622 4.958 4.340 -0.006 0.000 0.320 167 R C -1.484 174.811 176.300 -0.007 0.000 0.956 167 R CA -0.751 55.316 56.100 -0.055 0.000 0.836 167 R CB 1.920 32.196 30.300 -0.041 0.000 1.151 167 R HN 0.498 nan 8.270 nan 0.000 0.450 168 L N 2.726 123.965 121.223 0.026 0.000 2.298 168 L HA 0.599 4.936 4.340 -0.006 0.000 0.284 168 L C -1.003 175.904 176.870 0.061 0.000 1.013 168 L CA -0.243 54.642 54.840 0.075 0.000 0.824 168 L CB 1.534 43.694 42.059 0.168 0.000 1.221 168 L HN 0.768 nan 8.230 nan 0.000 0.418 169 A N 6.182 129.031 122.820 0.048 0.000 2.355 169 A HA 0.848 5.165 4.320 -0.006 0.000 0.317 169 A C -1.381 176.228 177.584 0.042 0.000 1.094 169 A CA -0.545 51.515 52.037 0.039 0.000 0.764 169 A CB 1.016 20.030 19.000 0.022 0.000 1.230 169 A HN 0.683 nan 8.150 nan 0.000 0.448 170 L N 1.883 123.132 121.223 0.043 0.000 2.362 170 L HA 0.546 4.882 4.340 -0.006 0.000 0.271 170 L C -0.812 176.078 176.870 0.033 0.000 1.002 170 L CA -0.928 53.937 54.840 0.041 0.000 0.818 170 L CB 2.141 44.230 42.059 0.049 0.000 1.298 170 L HN 0.627 nan 8.230 nan 0.000 0.420 171 D N 0.000 120.417 120.400 0.028 0.000 6.856 171 D HA 0.000 4.637 4.640 -0.006 0.000 0.175 171 D CA 0.000 54.014 54.000 0.024 0.000 0.868 171 D CB 0.000 40.812 40.800 0.020 0.000 0.688 171 D HN 0.000 nan 8.370 nan 0.000 0.683