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 3hsd_1_B DATA FIRST_RESID 1 DATA SEQUENCE TVAYIAIGSN LASPLEQVNA ALKALGDIPE SHILTVSSFY RTPPLGPQDQ DATA SEQUENCE PDALNAAVAL ETSLAPEELL NHTQRIELQQ GRVRKAERWG PRTLDLDIML DATA SEQUENCE FGNEVINTER LTVPHYDMKN RGFMLWPLFE IAPELVFPDG EMLRQILHTR DATA SEQUENCE AFDKLNKW 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 T HA 0.000 nan 4.350 nan 0.000 0.228 1 T C 0.000 174.488 174.700 -0.353 0.000 1.109 1 T CA 0.000 61.930 62.100 -0.283 0.000 1.349 1 T CB 0.000 68.588 68.868 -0.467 0.000 0.612 2 V N 2.420 122.129 119.914 -0.341 0.000 2.385 2 V HA 0.712 4.676 4.120 -0.261 0.000 0.269 2 V C 0.565 176.359 176.094 -0.500 0.000 1.043 2 V CA -0.449 61.614 62.300 -0.395 0.000 0.906 2 V CB 0.824 32.437 31.823 -0.349 0.000 0.995 2 V HN 1.103 nan 8.190 nan 0.000 0.467 3 A N 5.188 127.714 122.820 -0.489 0.000 2.312 3 A HA 0.812 4.976 4.320 -0.261 0.000 0.326 3 A C -1.206 176.146 177.584 -0.387 0.000 1.172 3 A CA -0.415 51.431 52.037 -0.319 0.000 0.821 3 A CB 0.594 19.529 19.000 -0.107 0.000 1.166 3 A HN 0.712 nan 8.150 nan 0.000 0.493 4 Y N 1.172 121.468 120.300 -0.007 0.000 2.328 4 Y HA 0.565 4.958 4.550 -0.261 0.000 0.337 4 Y C -0.028 175.888 175.900 0.026 0.000 0.966 4 Y CA -0.254 57.846 58.100 -0.000 0.000 1.136 4 Y CB 1.636 40.083 38.460 -0.021 0.000 1.170 4 Y HN 0.471 nan 8.280 nan 0.000 0.470 5 I N 3.192 123.848 120.570 0.145 0.000 2.433 5 I HA 0.612 4.625 4.170 -0.261 0.000 0.292 5 I C -0.319 175.849 176.117 0.085 0.000 1.001 5 I CA -1.003 60.352 61.300 0.091 0.000 1.119 5 I CB 1.704 39.740 38.000 0.059 0.000 1.289 5 I HN 0.670 nan 8.210 nan 0.000 0.438 6 A N 7.723 130.570 122.820 0.046 0.000 2.331 6 A HA 0.772 4.936 4.320 -0.261 0.000 0.283 6 A C -0.480 177.125 177.584 0.035 0.000 1.142 6 A CA -0.296 51.770 52.037 0.048 0.000 0.812 6 A CB 0.348 19.358 19.000 0.017 0.000 1.074 6 A HN 0.670 nan 8.150 nan 0.000 0.497 7 I N 1.889 122.485 120.570 0.043 0.000 2.433 7 I HA 0.572 4.585 4.170 -0.261 0.000 0.292 7 I C 0.552 176.656 176.117 -0.022 0.000 1.001 7 I CA -0.396 60.901 61.300 -0.005 0.000 1.119 7 I CB 2.324 40.302 38.000 -0.036 0.000 1.289 7 I HN 0.710 nan 8.210 nan 0.000 0.438 8 G N 2.929 111.699 108.800 -0.050 0.000 2.643 8 G HA2 0.563 4.367 3.960 -0.261 0.000 0.305 8 G HA3 0.563 4.367 3.960 -0.261 0.000 0.305 8 G C -1.471 173.355 174.900 -0.125 0.000 1.387 8 G CA -0.408 44.641 45.100 -0.085 0.000 0.982 8 G HN 0.482 nan 8.290 nan 0.000 0.501 9 S N 0.014 115.608 115.700 -0.176 0.000 2.547 9 S HA 0.450 4.764 4.470 -0.261 0.000 0.281 9 S C 0.251 174.757 174.600 -0.156 0.000 1.118 9 S CA -0.780 57.316 58.200 -0.173 0.000 0.947 9 S CB 0.963 64.025 63.200 -0.230 0.000 1.053 9 S HN 0.834 nan 8.310 nan 0.000 0.482 10 N N 4.570 123.209 118.700 -0.103 0.000 2.351 10 N HA 0.257 4.840 4.740 -0.261 0.000 0.254 10 N C -0.293 175.197 175.510 -0.032 0.000 1.241 10 N CA -0.531 52.485 53.050 -0.057 0.000 0.883 10 N CB 0.125 38.584 38.487 -0.048 0.000 1.202 10 N HN 0.374 nan 8.380 nan 0.000 0.512 11 L N 0.744 121.935 121.223 -0.052 0.000 2.467 11 L HA 0.158 4.342 4.340 -0.261 0.000 0.270 11 L C 1.766 178.649 176.870 0.021 0.000 1.205 11 L CA -0.327 54.498 54.840 -0.025 0.000 0.828 11 L CB 0.598 42.630 42.059 -0.046 0.000 1.101 11 L HN 0.260 nan 8.230 nan 0.000 0.479 12 A N 1.653 124.496 122.820 0.037 0.000 1.978 12 A HA -0.135 4.028 4.320 -0.261 0.000 0.220 12 A C 1.345 178.999 177.584 0.117 0.000 1.170 12 A CA 1.772 53.852 52.037 0.073 0.000 0.636 12 A CB -0.152 18.876 19.000 0.047 0.000 0.810 12 A HN 0.566 nan 8.150 nan 0.000 0.448 13 S N -0.549 115.198 115.700 0.079 0.000 2.395 13 S HA 0.456 4.770 4.470 -0.261 0.000 0.207 13 S C -1.981 172.624 174.600 0.008 0.000 1.454 13 S CA -0.933 57.325 58.200 0.097 0.000 1.211 13 S CB 1.208 64.453 63.200 0.075 0.000 1.093 13 S HN 0.299 nan 8.310 nan 0.000 0.472 14 P HA 0.126 nan 4.420 nan 0.000 0.245 14 P C 1.408 178.535 177.300 -0.288 0.000 1.203 14 P CA 0.006 62.968 63.100 -0.229 0.000 0.792 14 P CB 0.218 31.676 31.700 -0.403 0.000 0.997 15 L N 0.149 121.231 121.223 -0.236 0.000 2.013 15 L HA -0.176 4.007 4.340 -0.261 0.000 0.212 15 L C 2.684 179.488 176.870 -0.110 0.000 1.073 15 L CA 1.572 56.295 54.840 -0.194 0.000 0.753 15 L CB -0.885 41.164 42.059 -0.017 0.000 0.890 15 L HN -0.046 nan 8.230 nan 0.000 0.432 16 E N -0.297 119.866 120.200 -0.061 0.000 2.106 16 E HA -0.246 3.948 4.350 -0.261 0.000 0.192 16 E C 2.053 178.619 176.600 -0.056 0.000 0.984 16 E CA 0.942 57.321 56.400 -0.035 0.000 0.806 16 E CB -0.172 29.520 29.700 -0.013 0.000 0.750 16 E HN 0.535 nan 8.360 nan 0.000 0.458 17 Q N 0.830 120.580 119.800 -0.084 0.000 2.050 17 Q HA -0.134 4.050 4.340 -0.261 0.000 0.202 17 Q C 2.223 178.155 176.000 -0.113 0.000 0.980 17 Q CA 1.533 57.283 55.803 -0.088 0.000 0.840 17 Q CB 0.148 28.827 28.738 -0.099 0.000 0.898 17 Q HN 0.079 nan 8.270 nan 0.000 0.424 18 V N 1.782 121.583 119.914 -0.188 0.000 2.343 18 V HA -0.261 3.703 4.120 -0.261 0.000 0.247 18 V C 2.016 178.040 176.094 -0.116 0.000 1.051 18 V CA 1.871 64.031 62.300 -0.233 0.000 1.036 18 V CB -0.742 30.777 31.823 -0.506 0.000 0.654 18 V HN 0.424 nan 8.190 nan 0.000 0.451 19 N N 0.673 119.338 118.700 -0.060 0.000 2.104 19 N HA -0.141 4.442 4.740 -0.261 0.000 0.190 19 N C 1.896 177.406 175.510 0.002 0.000 1.024 19 N CA 1.760 54.820 53.050 0.017 0.000 0.853 19 N CB -0.536 37.974 38.487 0.039 0.000 1.008 19 N HN 0.499 nan 8.380 nan 0.000 0.424 20 A N 0.830 123.641 122.820 -0.016 0.000 1.933 20 A HA 0.038 4.201 4.320 -0.261 0.000 0.218 20 A C 2.355 179.932 177.584 -0.012 0.000 1.175 20 A CA 1.886 53.916 52.037 -0.011 0.000 0.628 20 A CB -0.777 18.215 19.000 -0.015 0.000 0.814 20 A HN 0.321 nan 8.150 nan 0.000 0.444 21 A N -0.253 122.552 122.820 -0.026 0.000 1.902 21 A HA -0.015 4.149 4.320 -0.261 0.000 0.217 21 A C 2.166 179.745 177.584 -0.008 0.000 1.181 21 A CA 1.449 53.474 52.037 -0.020 0.000 0.623 21 A CB -0.573 18.403 19.000 -0.041 0.000 0.818 21 A HN 0.470 nan 8.150 nan 0.000 0.443 22 L N -0.757 120.465 121.223 -0.003 0.000 2.017 22 L HA -0.208 3.975 4.340 -0.261 0.000 0.208 22 L C 2.595 179.465 176.870 0.000 0.000 1.073 22 L CA 1.760 56.606 54.840 0.011 0.000 0.745 22 L CB -0.479 41.607 42.059 0.044 0.000 0.894 22 L HN 0.335 nan 8.230 nan 0.000 0.432 23 K N 0.089 120.490 120.400 0.002 0.000 2.044 23 K HA -0.220 3.943 4.320 -0.261 0.000 0.210 23 K C 2.222 178.819 176.600 -0.005 0.000 1.049 23 K CA 1.628 57.913 56.287 -0.003 0.000 0.927 23 K CB -0.344 32.157 32.500 0.002 0.000 0.713 23 K HN 0.318 nan 8.250 nan 0.000 0.443 24 A N 1.239 124.060 122.820 0.001 0.000 1.902 24 A HA -0.143 4.020 4.320 -0.261 0.000 0.217 24 A C 2.121 179.706 177.584 0.003 0.000 1.181 24 A CA 1.276 53.318 52.037 0.008 0.000 0.623 24 A CB -0.625 18.385 19.000 0.016 0.000 0.818 24 A HN 0.179 nan 8.150 nan 0.000 0.443 25 L N -0.701 120.521 121.223 -0.002 0.000 2.046 25 L HA -0.149 4.035 4.340 -0.261 0.000 0.208 25 L C 2.768 179.617 176.870 -0.035 0.000 1.077 25 L CA 1.114 55.947 54.840 -0.010 0.000 0.747 25 L CB -0.712 41.342 42.059 -0.008 0.000 0.896 25 L HN 0.498 nan 8.230 nan 0.000 0.432 26 G N -0.957 107.818 108.800 -0.041 0.000 2.470 26 G HA2 -0.210 3.594 3.960 -0.261 0.000 0.220 26 G HA3 -0.210 3.594 3.960 -0.261 0.000 0.220 26 G C 1.013 175.890 174.900 -0.038 0.000 1.121 26 G CA 0.612 45.676 45.100 -0.060 0.000 0.766 26 G HN 0.307 nan 8.290 nan 0.000 0.553 27 D N 0.129 120.512 120.400 -0.028 0.000 2.340 27 D HA 0.112 4.596 4.640 -0.261 0.000 0.220 27 D C 1.152 177.420 176.300 -0.053 0.000 1.039 27 D CA -0.229 53.757 54.000 -0.023 0.000 0.866 27 D CB 0.315 41.113 40.800 -0.005 0.000 0.913 27 D HN 0.282 nan 8.370 nan 0.000 0.523 28 I N 2.409 122.924 120.570 -0.092 0.000 2.775 28 I HA -0.019 3.995 4.170 -0.261 0.000 0.290 28 I C -1.926 174.068 176.117 -0.206 0.000 1.203 28 I CA -1.375 59.789 61.300 -0.228 0.000 1.433 28 I CB 0.244 38.105 38.000 -0.232 0.000 1.354 28 I HN -0.300 nan 8.210 nan 0.000 0.579 29 P HA -0.024 nan 4.420 nan 0.000 0.266 29 P C -0.195 177.049 177.300 -0.094 0.000 1.195 29 P CA 0.170 63.188 63.100 -0.136 0.000 0.768 29 P CB 0.286 31.922 31.700 -0.107 0.000 0.838 30 E N -1.147 119.030 120.200 -0.040 0.000 2.722 30 E HA -0.175 4.018 4.350 -0.261 0.000 0.265 30 E C -0.590 176.002 176.600 -0.013 0.000 1.081 30 E CA 0.711 57.100 56.400 -0.018 0.000 0.781 30 E CB -1.629 28.068 29.700 -0.005 0.000 1.372 30 E HN 0.391 nan 8.360 nan 0.000 0.423 31 S N -0.549 115.143 115.700 -0.013 0.000 2.549 31 S HA 0.506 4.819 4.470 -0.261 0.000 0.280 31 S C -0.969 173.667 174.600 0.060 0.000 1.109 31 S CA -0.788 57.412 58.200 0.001 0.000 0.905 31 S CB 2.329 65.505 63.200 -0.041 0.000 1.081 31 S HN 0.329 nan 8.310 nan 0.000 0.477 32 H N 1.720 120.752 119.070 -0.063 0.000 2.877 32 H HA 0.431 4.831 4.556 -0.261 0.000 0.347 32 H C -1.183 174.109 175.328 -0.060 0.000 1.042 32 H CA -0.572 55.444 56.048 -0.055 0.000 1.276 32 H CB 0.856 30.588 29.762 -0.051 0.000 1.681 32 H HN 0.542 nan 8.280 nan 0.000 0.521 33 I N 6.335 126.632 120.570 -0.456 0.000 2.533 33 I HA -0.110 3.903 4.170 -0.261 0.000 0.284 33 I C 1.242 177.145 176.117 -0.357 0.000 1.109 33 I CA 0.187 61.292 61.300 -0.325 0.000 1.412 33 I CB 0.953 38.807 38.000 -0.243 0.000 1.396 33 I HN 0.547 nan 8.210 nan 0.000 0.543 34 L N 4.303 125.439 121.223 -0.144 0.000 2.200 34 L HA 0.155 4.338 4.340 -0.261 0.000 0.200 34 L C 1.008 177.854 176.870 -0.041 0.000 1.072 34 L CA 0.822 55.633 54.840 -0.049 0.000 0.787 34 L CB -0.071 41.970 42.059 -0.030 0.000 0.957 34 L HN 0.649 nan 8.230 nan 0.000 0.459 35 T N -1.427 113.105 114.554 -0.036 0.000 2.769 35 T HA 0.562 4.756 4.350 -0.261 0.000 0.306 35 T C -1.740 172.971 174.700 0.019 0.000 1.400 35 T CA -0.431 61.666 62.100 -0.006 0.000 1.007 35 T CB 1.728 70.607 68.868 0.018 0.000 1.392 35 T HN -0.244 nan 8.240 nan 0.000 0.500 36 V N 2.789 122.724 119.914 0.035 0.000 2.789 36 V HA 0.655 4.619 4.120 -0.261 0.000 0.311 36 V C 0.574 176.724 176.094 0.092 0.000 1.073 36 V CA -0.762 61.586 62.300 0.080 0.000 0.921 36 V CB 2.044 33.917 31.823 0.084 0.000 1.009 36 V HN 1.147 nan 8.190 nan 0.000 0.426 37 S N 2.999 118.798 115.700 0.166 0.000 2.626 37 S HA 0.374 4.688 4.470 -0.261 0.000 0.257 37 S C 0.445 175.130 174.600 0.142 0.000 1.288 37 S CA -0.401 57.923 58.200 0.207 0.000 0.980 37 S CB 0.707 64.113 63.200 0.343 0.000 0.975 37 S HN 0.698 nan 8.310 nan 0.000 0.577 38 S N 0.304 116.077 115.700 0.122 0.000 2.606 38 S HA 0.393 4.706 4.470 -0.261 0.000 0.257 38 S C -0.485 174.176 174.600 0.100 0.000 1.327 38 S CA -0.246 57.889 58.200 -0.107 0.000 0.984 38 S CB -0.300 62.743 63.200 -0.261 0.000 0.941 38 S HN 0.496 nan 8.310 nan 0.000 0.576 39 F N 1.225 121.116 119.950 -0.099 0.000 2.411 39 F HA 0.447 4.819 4.527 -0.259 0.000 0.350 39 F C -0.133 175.633 175.800 -0.057 0.000 1.114 39 F CA -1.378 56.622 58.000 0.001 0.000 1.135 39 F CB -0.110 38.880 39.000 -0.016 0.000 1.120 39 F HN 0.377 nan 8.300 nan 0.000 0.495 40 Y N 1.644 122.158 120.300 0.356 0.000 2.446 40 Y HA 0.536 4.929 4.550 -0.261 0.000 0.338 40 Y C 0.322 176.423 175.900 0.334 0.000 1.055 40 Y CA -1.047 57.233 58.100 0.300 0.000 1.101 40 Y CB 1.630 40.237 38.460 0.245 0.000 1.221 40 Y HN 0.434 nan 8.280 nan 0.000 0.460 41 R N 1.508 122.279 120.500 0.451 0.000 2.393 41 R HA 0.583 4.767 4.340 -0.261 0.000 0.310 41 R C -1.235 175.210 176.300 0.242 0.000 0.968 41 R CA -0.442 55.897 56.100 0.398 0.000 0.867 41 R CB 0.860 31.292 30.300 0.220 0.000 1.124 41 R HN 0.862 nan 8.270 nan 0.000 0.450 42 T N 2.480 117.145 114.554 0.185 0.000 2.861 42 T HA 0.520 4.713 4.350 -0.261 0.000 0.287 42 T C -2.564 172.168 174.700 0.052 0.000 1.003 42 T CA -2.043 60.110 62.100 0.088 0.000 0.977 42 T CB 1.946 70.815 68.868 0.002 0.000 0.996 42 T HN 0.413 nan 8.240 nan 0.000 0.448 43 P HA 0.375 nan 4.420 nan 0.000 0.274 43 P C -2.641 174.656 177.300 -0.004 0.000 1.246 43 P CA -1.400 61.709 63.100 0.015 0.000 0.795 43 P CB -0.609 31.098 31.700 0.011 0.000 1.006 44 P HA 0.237 nan 4.420 nan 0.000 0.274 44 P C -0.382 176.910 177.300 -0.014 0.000 1.246 44 P CA -0.062 63.027 63.100 -0.018 0.000 0.795 44 P CB 0.371 32.065 31.700 -0.010 0.000 1.006 45 L N 0.669 121.881 121.223 -0.018 0.000 2.334 45 L HA 0.576 4.760 4.340 -0.261 0.000 0.277 45 L C 1.331 178.198 176.870 -0.004 0.000 1.075 45 L CA 0.177 55.013 54.840 -0.007 0.000 0.804 45 L CB 0.327 42.383 42.059 -0.005 0.000 1.174 45 L HN 0.775 nan 8.230 nan 0.000 0.438 46 G N 3.544 112.345 108.800 0.001 0.000 2.512 46 G HA2 -0.189 3.614 3.960 -0.261 0.000 0.240 46 G HA3 -0.189 3.614 3.960 -0.261 0.000 0.240 46 G C -2.692 172.208 174.900 -0.000 0.000 1.246 46 G CA -1.041 44.060 45.100 0.001 0.000 0.919 46 G HN 0.474 nan 8.290 nan 0.000 0.577 47 P HA 0.197 nan 4.420 nan 0.000 0.261 47 P C -0.060 177.238 177.300 -0.003 0.000 1.173 47 P CA 0.442 63.541 63.100 -0.002 0.000 0.760 47 P CB 0.370 32.069 31.700 -0.002 0.000 0.783 48 Q N 2.643 122.442 119.800 -0.002 0.000 3.170 48 Q HA 0.042 4.225 4.340 -0.261 0.000 0.346 48 Q C 0.047 176.045 176.000 -0.003 0.000 1.333 48 Q CA 0.367 56.168 55.803 -0.003 0.000 0.958 48 Q CB -0.217 28.519 28.738 -0.004 0.000 1.600 48 Q HN 0.522 nan 8.270 nan 0.000 0.482 49 D N -1.380 119.018 120.400 -0.003 0.000 2.535 49 D HA 0.002 4.486 4.640 -0.261 0.000 0.229 49 D C 0.158 176.457 176.300 -0.001 0.000 1.238 49 D CA -0.115 53.884 54.000 -0.002 0.000 0.824 49 D CB 0.386 41.185 40.800 -0.002 0.000 1.045 49 D HN 0.311 nan 8.370 nan 0.000 0.500 50 Q N -0.770 119.030 119.800 0.001 0.000 2.495 50 Q HA 0.683 4.867 4.340 -0.261 0.000 0.287 50 Q C -3.044 172.964 176.000 0.013 0.000 1.078 50 Q CA -2.137 53.668 55.803 0.004 0.000 0.793 50 Q CB 1.248 29.984 28.738 -0.003 0.000 1.459 50 Q HN -0.275 nan 8.270 nan 0.000 0.422 51 P HA 0.062 nan 4.420 nan 0.000 0.269 51 P C -0.888 176.454 177.300 0.069 0.000 1.209 51 P CA 0.014 63.148 63.100 0.056 0.000 0.776 51 P CB 0.359 32.103 31.700 0.073 0.000 0.876 52 D N 0.271 120.733 120.400 0.104 0.000 2.390 52 D HA 0.208 4.692 4.640 -0.261 0.000 0.236 52 D C 0.321 176.739 176.300 0.196 0.000 1.189 52 D CA 0.405 54.487 54.000 0.136 0.000 0.887 52 D CB 0.305 41.193 40.800 0.148 0.000 1.198 52 D HN 0.315 nan 8.370 nan 0.000 0.444 53 A N 1.308 124.206 122.820 0.130 0.000 2.306 53 A HA 0.468 4.631 4.320 -0.261 0.000 0.314 53 A C -0.338 177.311 177.584 0.108 0.000 1.164 53 A CA -0.630 51.434 52.037 0.044 0.000 0.822 53 A CB 0.534 19.482 19.000 -0.087 0.000 1.130 53 A HN 0.563 nan 8.150 nan 0.000 0.496 54 L N 3.165 124.293 121.223 -0.159 0.000 2.264 54 L HA 0.377 4.560 4.340 -0.261 0.000 0.289 54 L C -0.781 175.988 176.870 -0.169 0.000 1.044 54 L CA -0.469 54.178 54.840 -0.322 0.000 0.807 54 L CB 0.556 42.029 42.059 -0.976 0.000 1.192 54 L HN 0.731 nan 8.230 nan 0.000 0.425 55 N N 4.559 123.281 118.700 0.037 0.000 2.321 55 N HA 0.790 5.374 4.740 -0.261 0.000 0.299 55 N C -1.138 174.518 175.510 0.244 0.000 1.048 55 N CA -0.454 52.672 53.050 0.127 0.000 0.836 55 N CB 2.259 40.887 38.487 0.235 0.000 1.269 55 N HN 0.668 nan 8.380 nan 0.000 0.486 56 A N 0.446 123.383 122.820 0.195 0.000 2.602 56 A HA 0.874 5.038 4.320 -0.261 0.000 0.290 56 A C -1.612 176.098 177.584 0.211 0.000 1.114 56 A CA -0.659 51.551 52.037 0.290 0.000 0.683 56 A CB 1.534 20.718 19.000 0.308 0.000 1.281 56 A HN 0.655 nan 8.150 nan 0.000 0.416 57 A N -0.085 122.873 122.820 0.229 0.000 2.386 57 A HA 0.763 4.927 4.320 -0.261 0.000 0.311 57 A C -1.147 176.545 177.584 0.181 0.000 1.068 57 A CA -0.518 51.629 52.037 0.184 0.000 0.743 57 A CB 1.468 20.573 19.000 0.173 0.000 1.258 57 A HN 1.514 nan 8.150 nan 0.000 0.429 58 V N 0.998 121.005 119.914 0.155 0.000 2.588 58 V HA 0.705 4.668 4.120 -0.261 0.000 0.304 58 V C 0.324 176.455 176.094 0.063 0.000 1.042 58 V CA -0.431 61.929 62.300 0.100 0.000 0.877 58 V CB 1.681 33.535 31.823 0.052 0.000 0.996 58 V HN 1.283 nan 8.190 nan 0.000 0.425 59 A N 4.855 127.668 122.820 -0.010 0.000 2.252 59 A HA 0.811 4.974 4.320 -0.261 0.000 0.309 59 A C -0.952 176.499 177.584 -0.221 0.000 1.285 59 A CA -0.299 51.587 52.037 -0.251 0.000 0.900 59 A CB 0.535 19.427 19.000 -0.182 0.000 1.157 59 A HN 0.817 nan 8.150 nan 0.000 0.536 60 L N 2.292 123.352 121.223 -0.272 0.000 2.342 60 L HA 0.529 4.713 4.340 -0.261 0.000 0.276 60 L C -0.138 176.618 176.870 -0.189 0.000 0.997 60 L CA -0.382 54.354 54.840 -0.174 0.000 0.838 60 L CB 1.619 43.612 42.059 -0.111 0.000 1.224 60 L HN 0.747 nan 8.230 nan 0.000 0.416 61 E N 2.943 123.072 120.200 -0.119 0.000 2.324 61 E HA 0.443 4.637 4.350 -0.261 0.000 0.271 61 E C -0.842 175.717 176.600 -0.069 0.000 1.028 61 E CA 0.336 56.675 56.400 -0.102 0.000 0.890 61 E CB 0.818 30.499 29.700 -0.032 0.000 1.004 61 E HN 0.597 nan 8.360 nan 0.000 0.431 62 T N 2.165 116.660 114.554 -0.099 0.000 2.923 62 T HA 0.376 4.569 4.350 -0.261 0.000 0.311 62 T C -0.036 174.650 174.700 -0.025 0.000 1.183 62 T CA -0.074 62.001 62.100 -0.042 0.000 1.020 62 T CB 0.834 69.702 68.868 0.001 0.000 1.165 62 T HN 0.406 nan 8.240 nan 0.000 0.482 63 S N 3.135 118.844 115.700 0.015 0.000 2.554 63 S HA 0.391 4.705 4.470 -0.261 0.000 0.226 63 S C 0.596 175.249 174.600 0.088 0.000 0.980 63 S CA -0.522 57.702 58.200 0.039 0.000 0.939 63 S CB -0.452 62.759 63.200 0.019 0.000 0.832 63 S HN 0.601 nan 8.310 nan 0.000 0.486 64 L N 2.040 123.333 121.223 0.116 0.000 2.464 64 L HA 0.525 4.709 4.340 -0.261 0.000 0.264 64 L C 0.998 177.999 176.870 0.218 0.000 1.199 64 L CA -0.513 54.413 54.840 0.143 0.000 0.818 64 L CB 0.203 42.345 42.059 0.139 0.000 1.102 64 L HN 0.297 nan 8.230 nan 0.000 0.473 65 A N 2.808 125.700 122.820 0.121 0.000 2.366 65 A HA 0.326 4.490 4.320 -0.261 0.000 0.249 65 A C -1.651 175.853 177.584 -0.133 0.000 1.084 65 A CA -1.108 50.950 52.037 0.035 0.000 0.794 65 A CB -0.051 18.946 19.000 -0.004 0.000 1.034 65 A HN 0.601 nan 8.150 nan 0.000 0.491 66 P HA -0.165 nan 4.420 nan 0.000 0.215 66 P C 0.967 178.090 177.300 -0.294 0.000 1.157 66 P CA 1.657 64.257 63.100 -0.833 0.000 0.874 66 P CB 0.127 31.276 31.700 -0.918 0.000 0.790 67 E N -0.623 119.468 120.200 -0.181 0.000 2.274 67 E HA -0.143 4.051 4.350 -0.261 0.000 0.194 67 E C 1.907 178.489 176.600 -0.030 0.000 0.996 67 E CA 0.596 56.946 56.400 -0.084 0.000 0.840 67 E CB -0.207 29.454 29.700 -0.065 0.000 0.772 67 E HN 0.440 nan 8.360 nan 0.000 0.491 68 E N 0.573 120.768 120.200 -0.007 0.000 2.072 68 E HA -0.183 4.011 4.350 -0.261 0.000 0.191 68 E C 2.089 178.782 176.600 0.155 0.000 0.985 68 E CA 0.565 57.005 56.400 0.066 0.000 0.801 68 E CB -0.020 29.735 29.700 0.090 0.000 0.750 68 E HN 0.097 nan 8.360 nan 0.000 0.452 69 L N 1.158 122.461 121.223 0.134 0.000 2.046 69 L HA -0.159 4.025 4.340 -0.261 0.000 0.208 69 L C 2.205 179.162 176.870 0.145 0.000 1.077 69 L CA 1.293 56.242 54.840 0.181 0.000 0.747 69 L CB -0.463 41.719 42.059 0.205 0.000 0.896 69 L HN 0.124 nan 8.230 nan 0.000 0.432 70 L N 0.051 121.315 121.223 0.068 0.000 2.042 70 L HA -0.226 3.957 4.340 -0.261 0.000 0.210 70 L C 2.236 179.125 176.870 0.032 0.000 1.076 70 L CA 1.698 56.566 54.840 0.047 0.000 0.749 70 L CB -1.024 41.044 42.059 0.014 0.000 0.893 70 L HN 0.376 nan 8.230 nan 0.000 0.432 71 N N -0.765 117.934 118.700 -0.003 0.000 2.094 71 N HA -0.227 4.357 4.740 -0.261 0.000 0.191 71 N C 1.863 177.298 175.510 -0.125 0.000 1.023 71 N CA 1.784 54.781 53.050 -0.088 0.000 0.857 71 N CB -0.521 37.865 38.487 -0.168 0.000 1.013 71 N HN 0.566 nan 8.380 nan 0.000 0.426 72 H N -0.033 119.051 119.070 0.022 0.000 2.363 72 H HA 0.002 4.403 4.556 -0.258 0.000 0.301 72 H C 2.113 177.455 175.328 0.023 0.000 1.074 72 H CA 1.865 57.927 56.048 0.023 0.000 1.354 72 H CB -0.352 29.427 29.762 0.027 0.000 1.397 72 H HN 0.422 nan 8.280 nan 0.000 0.516 73 T N -0.507 114.134 114.554 0.144 0.000 2.788 73 T HA -0.158 4.036 4.350 -0.261 0.000 0.268 73 T C 1.936 176.670 174.700 0.057 0.000 1.044 73 T CA 1.169 63.323 62.100 0.089 0.000 1.139 73 T CB -0.223 68.692 68.868 0.079 0.000 0.867 73 T HN 0.319 nan 8.240 nan 0.000 0.454 74 Q N 0.513 120.340 119.800 0.043 0.000 2.119 74 Q HA -0.035 4.148 4.340 -0.261 0.000 0.201 74 Q C 2.601 178.614 176.000 0.022 0.000 0.972 74 Q CA 1.269 57.090 55.803 0.029 0.000 0.847 74 Q CB -0.216 28.534 28.738 0.021 0.000 0.903 74 Q HN 0.599 nan 8.270 nan 0.000 0.433 75 R N 0.940 121.447 120.500 0.012 0.000 2.073 75 R HA -0.157 4.027 4.340 -0.261 0.000 0.234 75 R C 2.061 178.378 176.300 0.029 0.000 1.134 75 R CA 1.427 57.533 56.100 0.009 0.000 0.952 75 R CB -0.249 30.044 30.300 -0.013 0.000 0.850 75 R HN 0.227 nan 8.270 nan 0.000 0.433 76 I N 0.708 121.305 120.570 0.044 0.000 2.286 76 I HA -0.225 3.789 4.170 -0.261 0.000 0.248 76 I C 2.562 178.693 176.117 0.023 0.000 1.115 76 I CA 1.377 62.700 61.300 0.038 0.000 1.392 76 I CB -0.379 37.649 38.000 0.045 0.000 1.065 76 I HN 0.407 nan 8.210 nan 0.000 0.418 77 E N 0.872 121.086 120.200 0.023 0.000 2.110 77 E HA -0.260 3.934 4.350 -0.261 0.000 0.193 77 E C 2.197 178.806 176.600 0.015 0.000 0.988 77 E CA 1.168 57.576 56.400 0.013 0.000 0.804 77 E CB 0.057 29.767 29.700 0.016 0.000 0.745 77 E HN 0.277 nan 8.360 nan 0.000 0.458 78 L N 1.180 122.418 121.223 0.024 0.000 2.027 78 L HA -0.183 4.001 4.340 -0.261 0.000 0.206 78 L C 2.167 179.053 176.870 0.026 0.000 1.074 78 L CA 1.766 56.626 54.840 0.032 0.000 0.745 78 L CB -0.376 41.706 42.059 0.038 0.000 0.898 78 L HN 0.101 nan 8.230 nan 0.000 0.433 79 Q N -1.284 118.529 119.800 0.022 0.000 2.167 79 Q HA -0.174 4.010 4.340 -0.261 0.000 0.202 79 Q C 1.812 177.820 176.000 0.012 0.000 0.970 79 Q CA 1.365 57.179 55.803 0.018 0.000 0.855 79 Q CB -0.001 28.749 28.738 0.020 0.000 0.911 79 Q HN 0.555 nan 8.270 nan 0.000 0.438 80 Q N -1.694 118.109 119.800 0.006 0.000 2.378 80 Q HA 0.111 4.294 4.340 -0.261 0.000 0.216 80 Q C 1.581 177.574 176.000 -0.011 0.000 0.892 80 Q CA 0.852 56.653 55.803 -0.004 0.000 0.931 80 Q CB 0.911 29.642 28.738 -0.011 0.000 1.086 80 Q HN 0.383 nan 8.270 nan 0.000 0.528 81 G N 0.159 108.955 108.800 -0.006 0.000 2.939 81 G HA2 -0.021 3.783 3.960 -0.261 0.000 0.216 81 G HA3 -0.021 3.783 3.960 -0.261 0.000 0.216 81 G C 0.823 175.719 174.900 -0.007 0.000 1.125 81 G CA -0.219 44.872 45.100 -0.014 0.000 0.766 81 G HN -0.043 nan 8.290 nan 0.000 0.541 82 R N 1.541 122.047 120.500 0.009 0.000 4.556 82 R HA 0.263 4.446 4.340 -0.261 0.000 0.197 82 R C -0.268 176.041 176.300 0.015 0.000 1.791 82 R CA -0.001 56.112 56.100 0.021 0.000 1.526 82 R CB -0.559 29.768 30.300 0.045 0.000 1.410 82 R HN 0.332 nan 8.270 nan 0.000 0.826 83 V N -2.287 117.629 119.914 0.003 0.000 3.102 83 V HA 0.630 4.594 4.120 -0.261 0.000 0.312 83 V C 0.713 176.806 176.094 -0.002 0.000 1.135 83 V CA -1.285 61.016 62.300 0.001 0.000 1.022 83 V CB 2.624 34.444 31.823 -0.006 0.000 1.056 83 V HN 0.436 nan 8.190 nan 0.000 0.436 84 R N 0.560 121.061 120.500 0.000 0.000 3.869 84 R HA -0.213 3.971 4.340 -0.261 0.000 0.424 84 R C 1.496 177.796 176.300 0.000 0.000 0.241 84 R CA 1.841 57.941 56.100 -0.000 0.000 1.351 84 R CB -1.901 28.396 30.300 -0.005 0.000 0.979 84 R HN 0.908 nan 8.270 nan 0.000 0.572 85 K N 1.258 121.655 120.400 -0.005 0.000 2.211 85 K HA -0.003 4.160 4.320 -0.261 0.000 0.204 85 K C 1.713 178.307 176.600 -0.009 0.000 1.047 85 K CA 1.621 57.904 56.287 -0.008 0.000 0.935 85 K CB -0.107 32.385 32.500 -0.015 0.000 0.728 85 K HN 0.582 nan 8.250 nan 0.000 0.452 86 A N 1.138 123.951 122.820 -0.012 0.000 2.370 86 A HA 0.042 4.206 4.320 -0.261 0.000 0.238 86 A C 1.496 179.090 177.584 0.017 0.000 1.289 86 A CA -0.016 52.013 52.037 -0.013 0.000 0.885 86 A CB -0.144 18.837 19.000 -0.030 0.000 0.961 86 A HN 0.235 nan 8.150 nan 0.000 0.499 87 E N 0.247 120.461 120.200 0.023 0.000 2.077 87 E HA -0.141 4.053 4.350 -0.261 0.000 0.193 87 E C 1.308 177.949 176.600 0.068 0.000 0.989 87 E CA 0.448 56.872 56.400 0.040 0.000 0.800 87 E CB -0.024 29.694 29.700 0.031 0.000 0.746 87 E HN 0.614 nan 8.360 nan 0.000 0.452 88 R N 0.854 121.390 120.500 0.061 0.000 2.641 88 R HA -0.026 4.158 4.340 -0.261 0.000 0.269 88 R C -0.472 175.912 176.300 0.139 0.000 1.074 88 R CA -0.332 55.824 56.100 0.094 0.000 1.133 88 R CB 0.417 30.753 30.300 0.060 0.000 1.029 88 R HN 0.133 nan 8.270 nan 0.000 0.488 89 W N 5.845 127.143 121.300 -0.003 0.000 2.356 89 W HA 0.287 4.944 4.660 -0.005 0.000 0.311 89 W C -0.064 176.454 176.519 -0.002 0.000 1.328 89 W CA 0.914 58.258 57.345 -0.003 0.000 1.251 89 W CB 0.697 30.155 29.460 -0.003 0.000 1.280 89 W HN 0.933 nan 8.180 nan 0.000 0.524 90 G N 5.408 113.840 108.800 -0.613 0.000 3.246 90 G HA2 -0.200 3.604 3.960 -0.261 0.000 0.196 90 G HA3 -0.200 3.604 3.960 -0.261 0.000 0.196 90 G C -2.259 172.444 174.900 -0.329 0.000 2.019 90 G CA -0.645 44.135 45.100 -0.533 0.000 1.385 90 G HN 0.421 nan 8.290 nan 0.000 0.484 91 P HA 0.541 nan 4.420 nan 0.000 0.270 91 P C -0.181 177.041 177.300 -0.131 0.000 1.223 91 P CA 0.051 63.075 63.100 -0.126 0.000 0.785 91 P CB 0.700 32.356 31.700 -0.072 0.000 0.923 92 R N -0.180 120.260 120.500 -0.100 0.000 2.673 92 R HA 0.476 4.660 4.340 -0.261 0.000 0.281 92 R C 0.253 176.513 176.300 -0.066 0.000 0.991 92 R CA -0.348 55.699 56.100 -0.088 0.000 0.896 92 R CB 1.324 31.567 30.300 -0.095 0.000 1.201 92 R HN 0.616 nan 8.270 nan 0.000 0.457 93 T N 0.646 115.165 114.554 -0.058 0.000 2.954 93 T HA 0.214 4.408 4.350 -0.261 0.000 0.252 93 T C 0.003 174.663 174.700 -0.066 0.000 0.983 93 T CA -0.094 61.972 62.100 -0.057 0.000 0.941 93 T CB 0.314 69.153 68.868 -0.048 0.000 1.141 93 T HN 0.273 nan 8.240 nan 0.000 0.500 94 L N 1.270 122.458 121.223 -0.058 0.000 2.422 94 L HA 0.842 5.025 4.340 -0.261 0.000 0.264 94 L C -2.356 174.488 176.870 -0.043 0.000 0.984 94 L CA -0.438 54.366 54.840 -0.059 0.000 0.819 94 L CB 2.523 44.550 42.059 -0.053 0.000 1.330 94 L HN 0.057 nan 8.230 nan 0.000 0.410 95 D N 3.449 123.825 120.400 -0.039 0.000 2.736 95 D HA 0.474 4.957 4.640 -0.261 0.000 0.243 95 D C -1.835 174.458 176.300 -0.012 0.000 1.304 95 D CA -0.060 53.930 54.000 -0.017 0.000 0.934 95 D CB 1.473 42.267 40.800 -0.010 0.000 1.382 95 D HN 0.377 nan 8.370 nan 0.000 0.571 96 L N 3.774 124.997 121.223 0.000 0.000 2.294 96 L HA 0.437 4.621 4.340 -0.261 0.000 0.283 96 L C -0.515 176.358 176.870 0.006 0.000 1.015 96 L CA -0.474 54.369 54.840 0.005 0.000 0.831 96 L CB 1.597 43.665 42.059 0.016 0.000 1.217 96 L HN 0.223 nan 8.230 nan 0.000 0.420 97 D N 4.033 124.416 120.400 -0.029 0.000 2.375 97 D HA 0.418 4.901 4.640 -0.261 0.000 0.247 97 D C 0.009 176.283 176.300 -0.042 0.000 1.061 97 D CA -0.264 53.684 54.000 -0.088 0.000 0.834 97 D CB 2.492 43.071 40.800 -0.368 0.000 1.247 97 D HN 0.261 nan 8.370 nan 0.000 0.489 98 I N 3.104 123.702 120.570 0.046 0.000 2.406 98 I HA 0.026 4.040 4.170 -0.261 0.000 0.293 98 I C 1.835 178.035 176.117 0.138 0.000 1.101 98 I CA 0.053 61.421 61.300 0.114 0.000 1.334 98 I CB 0.490 38.585 38.000 0.159 0.000 1.421 98 I HN 0.272 nan 8.210 nan 0.000 0.513 99 M N 5.743 125.419 119.600 0.127 0.000 2.134 99 M HA 0.131 4.454 4.480 -0.261 0.000 0.262 99 M C 0.250 176.687 176.300 0.229 0.000 1.076 99 M CA 1.447 56.847 55.300 0.167 0.000 1.143 99 M CB 0.217 32.890 32.600 0.122 0.000 1.346 99 M HN 0.401 nan 8.290 nan 0.000 0.421 100 L N -1.388 119.978 121.223 0.239 0.000 2.409 100 L HA 0.445 4.629 4.340 -0.261 0.000 0.262 100 L C -1.509 175.532 176.870 0.285 0.000 0.992 100 L CA -0.637 54.349 54.840 0.244 0.000 0.817 100 L CB 2.776 44.944 42.059 0.182 0.000 1.350 100 L HN -0.047 nan 8.230 nan 0.000 0.411 101 F N 1.916 121.927 119.950 0.102 0.000 2.646 101 F HA 0.619 4.991 4.527 -0.260 0.000 0.364 101 F C 0.780 176.612 175.800 0.054 0.000 1.137 101 F CA 0.319 58.357 58.000 0.064 0.000 1.085 101 F CB 0.877 39.911 39.000 0.057 0.000 1.331 101 F HN 0.678 nan 8.300 nan 0.000 0.472 102 G N 4.907 113.595 108.800 -0.188 0.000 2.611 102 G HA2 -0.393 3.410 3.960 -0.261 0.000 0.301 102 G HA3 -0.393 3.410 3.960 -0.261 0.000 0.301 102 G C 0.568 175.491 174.900 0.038 0.000 1.233 102 G CA 0.575 45.617 45.100 -0.097 0.000 0.993 102 G HN 0.610 nan 8.290 nan 0.000 0.553 103 N N 2.174 120.910 118.700 0.059 0.000 2.235 103 N HA 0.147 4.731 4.740 -0.261 0.000 0.209 103 N C 0.326 175.902 175.510 0.110 0.000 1.122 103 N CA 0.386 53.480 53.050 0.073 0.000 0.845 103 N CB 0.532 39.049 38.487 0.051 0.000 1.004 103 N HN 0.720 nan 8.380 nan 0.000 0.499 104 E N 0.762 121.060 120.200 0.163 0.000 2.383 104 E HA 0.197 4.390 4.350 -0.261 0.000 0.264 104 E C -0.291 176.395 176.600 0.143 0.000 1.050 104 E CA 0.015 56.516 56.400 0.168 0.000 0.896 104 E CB 1.749 31.593 29.700 0.241 0.000 0.982 104 E HN -0.174 nan 8.360 nan 0.000 0.424 105 V N 4.437 124.414 119.914 0.106 0.000 2.384 105 V HA 0.401 4.365 4.120 -0.261 0.000 0.287 105 V C -0.089 176.045 176.094 0.067 0.000 1.020 105 V CA -0.481 61.874 62.300 0.090 0.000 0.850 105 V CB 0.835 32.703 31.823 0.074 0.000 0.987 105 V HN 0.479 nan 8.190 nan 0.000 0.436 106 I N 4.290 124.896 120.570 0.061 0.000 2.582 106 I HA 0.503 4.516 4.170 -0.261 0.000 0.292 106 I C -0.167 175.968 176.117 0.031 0.000 1.066 106 I CA -0.373 60.945 61.300 0.030 0.000 1.053 106 I CB 2.090 40.091 38.000 0.003 0.000 1.241 106 I HN 0.658 nan 8.210 nan 0.000 0.421 107 N N 4.502 123.212 118.700 0.017 0.000 2.716 107 N HA 0.159 4.743 4.740 -0.261 0.000 0.245 107 N C -0.812 174.699 175.510 0.002 0.000 1.495 107 N CA -0.142 52.917 53.050 0.014 0.000 0.759 107 N CB 0.907 39.406 38.487 0.021 0.000 1.261 107 N HN 0.804 nan 8.380 nan 0.000 0.515 108 T N -2.248 112.304 114.554 -0.005 0.000 2.884 108 T HA 0.216 4.410 4.350 -0.261 0.000 0.277 108 T C 1.193 175.886 174.700 -0.012 0.000 0.976 108 T CA -0.460 61.633 62.100 -0.010 0.000 0.956 108 T CB 1.911 70.769 68.868 -0.017 0.000 1.113 108 T HN 0.300 nan 8.240 nan 0.000 0.554 109 E N 0.044 120.236 120.200 -0.013 0.000 2.118 109 E HA -0.199 3.995 4.350 -0.261 0.000 0.195 109 E C 2.160 178.752 176.600 -0.013 0.000 0.992 109 E CA 1.099 57.490 56.400 -0.014 0.000 0.804 109 E CB 0.002 29.695 29.700 -0.012 0.000 0.741 109 E HN 0.582 nan 8.360 nan 0.000 0.458 110 R N -0.786 119.708 120.500 -0.010 0.000 2.161 110 R HA 0.099 4.282 4.340 -0.261 0.000 0.213 110 R C 0.053 176.355 176.300 0.003 0.000 1.055 110 R CA 0.247 56.344 56.100 -0.004 0.000 0.996 110 R CB 0.253 30.548 30.300 -0.007 0.000 0.901 110 R HN 0.077 nan 8.270 nan 0.000 0.456 111 L N 0.288 121.511 121.223 0.000 0.000 2.470 111 L HA 0.330 4.514 4.340 -0.261 0.000 0.268 111 L C -1.475 175.407 176.870 0.021 0.000 0.964 111 L CA -0.088 54.760 54.840 0.014 0.000 0.839 111 L CB 2.545 44.599 42.059 -0.007 0.000 1.276 111 L HN -0.195 nan 8.230 nan 0.000 0.403 112 T N 4.357 118.938 114.554 0.046 0.000 2.815 112 T HA 0.755 4.949 4.350 -0.261 0.000 0.289 112 T C -1.054 173.708 174.700 0.103 0.000 1.000 112 T CA -0.399 61.733 62.100 0.054 0.000 0.958 112 T CB 1.273 70.157 68.868 0.027 0.000 0.944 112 T HN 0.325 nan 8.240 nan 0.000 0.442 113 V N 5.791 125.770 119.914 0.109 0.000 2.686 113 V HA 0.422 4.386 4.120 -0.261 0.000 0.306 113 V C -2.461 173.719 176.094 0.144 0.000 1.065 113 V CA -2.357 60.036 62.300 0.155 0.000 0.894 113 V CB 2.281 34.201 31.823 0.160 0.000 1.004 113 V HN 0.594 nan 8.190 nan 0.000 0.424 114 P HA 0.047 nan 4.420 nan 0.000 0.267 114 P C -0.385 177.039 177.300 0.207 0.000 1.200 114 P CA 0.067 63.300 63.100 0.222 0.000 0.772 114 P CB 0.185 32.043 31.700 0.263 0.000 0.855 115 H N 1.969 121.126 119.070 0.145 0.000 3.064 115 H HA -0.063 4.335 4.556 -0.262 0.000 0.329 115 H C -0.371 175.035 175.328 0.131 0.000 1.020 115 H CA 0.279 56.410 56.048 0.137 0.000 1.402 115 H CB -0.263 29.572 29.762 0.122 0.000 1.379 115 H HN 0.313 nan 8.280 nan 0.000 0.594 116 Y N 4.846 124.875 120.300 -0.451 0.000 2.802 116 Y HA -0.089 4.306 4.550 -0.258 0.000 0.333 116 Y C 1.104 176.890 175.900 -0.189 0.000 1.244 116 Y CA 1.440 59.367 58.100 -0.288 0.000 1.558 116 Y CB -0.222 38.051 38.460 -0.312 0.000 1.233 116 Y HN 1.106 nan 8.280 nan 0.000 0.547 117 D N 2.481 122.565 120.400 -0.527 0.000 2.911 117 D HA -0.344 4.139 4.640 -0.261 0.000 0.199 117 D C 1.204 177.392 176.300 -0.187 0.000 1.041 117 D CA 1.618 55.360 54.000 -0.430 0.000 1.013 117 D CB -1.341 39.193 40.800 -0.443 0.000 1.093 117 D HN 0.774 nan 8.370 nan 0.000 0.431 118 M N -0.710 118.846 119.600 -0.073 0.000 2.202 118 M HA -0.112 4.212 4.480 -0.261 0.000 0.262 118 M C 1.614 177.839 176.300 -0.125 0.000 1.063 118 M CA 1.506 56.783 55.300 -0.038 0.000 1.097 118 M CB -0.338 32.326 32.600 0.108 0.000 1.382 118 M HN -0.016 nan 8.290 nan 0.000 0.413 119 K N 0.712 121.013 120.400 -0.164 0.000 2.515 119 K HA 0.021 4.184 4.320 -0.261 0.000 0.196 119 K C 0.623 177.185 176.600 -0.064 0.000 1.038 119 K CA 0.570 56.743 56.287 -0.190 0.000 0.967 119 K CB -0.268 32.032 32.500 -0.334 0.000 0.780 119 K HN 0.520 nan 8.250 nan 0.000 0.483 120 N N 0.857 119.501 118.700 -0.094 0.000 2.236 120 N HA 0.033 4.616 4.740 -0.261 0.000 0.196 120 N C -0.489 174.852 175.510 -0.281 0.000 1.114 120 N CA 0.210 53.249 53.050 -0.019 0.000 0.859 120 N CB 0.682 39.135 38.487 -0.057 0.000 0.982 120 N HN 0.064 nan 8.380 nan 0.000 0.493 121 R N -0.082 120.150 120.500 -0.446 0.000 2.320 121 R HA 0.333 4.516 4.340 -0.261 0.000 0.319 121 R C 1.181 176.982 176.300 -0.832 0.000 0.969 121 R CA -0.385 55.265 56.100 -0.751 0.000 0.857 121 R CB 1.105 30.801 30.300 -1.007 0.000 1.160 121 R HN -0.055 nan 8.270 nan 0.000 0.491 122 G N 2.712 110.925 108.800 -0.978 0.000 2.475 122 G HA2 -0.303 3.501 3.960 -0.261 0.000 0.220 122 G HA3 -0.303 3.501 3.960 -0.261 0.000 0.220 122 G C 1.084 175.901 174.900 -0.138 0.000 1.125 122 G CA 0.695 45.476 45.100 -0.531 0.000 0.755 122 G HN 0.688 nan 8.290 nan 0.000 0.565 123 F N -0.867 119.030 119.950 -0.087 0.000 2.604 123 F HA 0.355 4.725 4.527 -0.261 0.000 0.298 123 F C 2.255 178.039 175.800 -0.026 0.000 1.131 123 F CA 0.477 58.468 58.000 -0.015 0.000 1.457 123 F CB -0.153 38.851 39.000 0.007 0.000 1.095 123 F HN 0.078 nan 8.300 nan 0.000 0.574 124 M N -0.079 119.255 119.600 -0.444 0.000 2.557 124 M HA 0.124 4.448 4.480 -0.261 0.000 0.262 124 M C 2.124 178.343 176.300 -0.134 0.000 1.168 124 M CA 0.717 55.875 55.300 -0.236 0.000 1.194 124 M CB -0.161 32.242 32.600 -0.329 0.000 1.311 124 M HN 0.205 nan 8.290 nan 0.000 0.489 125 L N -1.238 119.865 121.223 -0.199 0.000 2.056 125 L HA -0.173 4.010 4.340 -0.261 0.000 0.207 125 L C 2.161 178.965 176.870 -0.109 0.000 1.078 125 L CA 1.639 56.385 54.840 -0.156 0.000 0.749 125 L CB -0.594 41.323 42.059 -0.236 0.000 0.901 125 L HN 0.432 nan 8.230 nan 0.000 0.433 126 W N 0.664 121.918 121.300 -0.077 0.000 2.354 126 W HA -0.119 4.384 4.660 -0.261 0.000 0.315 126 W C -0.180 176.254 176.519 -0.142 0.000 1.206 126 W CA 0.405 57.692 57.345 -0.095 0.000 1.290 126 W CB -1.642 27.688 29.460 -0.217 0.000 1.152 126 W HN 0.096 nan 8.180 nan 0.000 0.489 127 P HA -0.201 nan 4.420 nan 0.000 0.216 127 P C 1.666 179.048 177.300 0.137 0.000 1.150 127 P CA 1.279 64.385 63.100 0.009 0.000 0.837 127 P CB -0.258 31.469 31.700 0.045 0.000 0.786 128 L N -1.339 119.933 121.223 0.082 0.000 2.046 128 L HA -0.104 4.080 4.340 -0.261 0.000 0.208 128 L C 2.180 179.077 176.870 0.045 0.000 1.077 128 L CA 1.726 56.575 54.840 0.016 0.000 0.747 128 L CB -1.470 40.547 42.059 -0.071 0.000 0.896 128 L HN -0.133 nan 8.230 nan 0.000 0.432 129 F N 0.356 120.304 119.950 -0.004 0.000 2.293 129 F HA -0.159 4.211 4.527 -0.261 0.000 0.300 129 F C 2.420 178.284 175.800 0.106 0.000 1.086 129 F CA 1.717 59.739 58.000 0.037 0.000 1.375 129 F CB -0.214 38.829 39.000 0.071 0.000 1.045 129 F HN 0.336 nan 8.300 nan 0.000 0.516 130 E N 0.705 120.988 120.200 0.139 0.000 2.077 130 E HA -0.222 3.972 4.350 -0.261 0.000 0.193 130 E C 2.098 178.684 176.600 -0.024 0.000 0.989 130 E CA 1.887 58.332 56.400 0.074 0.000 0.800 130 E CB -0.307 29.548 29.700 0.258 0.000 0.746 130 E HN 0.682 nan 8.360 nan 0.000 0.452 131 I N -3.538 117.040 120.570 0.014 0.000 3.783 131 I HA 0.343 4.356 4.170 -0.261 0.000 0.310 131 I C 0.749 176.862 176.117 -0.006 0.000 1.274 131 I CA 0.185 61.502 61.300 0.029 0.000 1.294 131 I CB 0.894 38.962 38.000 0.114 0.000 1.051 131 I HN -0.012 nan 8.210 nan 0.000 0.435 132 A N 2.385 125.144 122.820 -0.102 0.000 3.453 132 A HA 0.489 4.653 4.320 -0.261 0.000 0.262 132 A C -1.952 175.517 177.584 -0.191 0.000 1.026 132 A CA -0.679 51.278 52.037 -0.134 0.000 0.938 132 A CB -0.202 18.644 19.000 -0.256 0.000 1.246 132 A HN 0.109 nan 8.150 nan 0.000 0.546 133 P HA -0.121 nan 4.420 nan 0.000 0.222 133 P C 0.432 177.697 177.300 -0.058 0.000 1.147 133 P CA 1.181 64.026 63.100 -0.425 0.000 0.790 133 P CB 0.407 31.761 31.700 -0.576 0.000 0.780 134 E N -0.452 119.712 120.200 -0.059 0.000 2.463 134 E HA 0.119 4.312 4.350 -0.261 0.000 0.193 134 E C 0.816 177.400 176.600 -0.025 0.000 1.041 134 E CA -0.643 55.751 56.400 -0.011 0.000 0.879 134 E CB -0.267 29.424 29.700 -0.016 0.000 0.997 134 E HN 0.322 nan 8.360 nan 0.000 0.478 135 L N 1.517 122.699 121.223 -0.070 0.000 2.525 135 L HA -0.013 4.170 4.340 -0.261 0.000 0.278 135 L C -0.457 176.340 176.870 -0.123 0.000 1.218 135 L CA 0.109 54.854 54.840 -0.157 0.000 0.878 135 L CB 0.553 42.414 42.059 -0.329 0.000 1.127 135 L HN -0.243 nan 8.230 nan 0.000 0.492 136 V N 5.405 125.236 119.914 -0.138 0.000 2.540 136 V HA 0.358 4.322 4.120 -0.261 0.000 0.302 136 V C -0.135 175.899 176.094 -0.101 0.000 1.035 136 V CA -0.589 61.684 62.300 -0.044 0.000 0.873 136 V CB 1.540 33.368 31.823 0.007 0.000 0.992 136 V HN 0.498 nan 8.190 nan 0.000 0.428 137 F N 4.767 124.710 119.950 -0.010 0.000 2.399 137 F HA 0.339 4.709 4.527 -0.262 0.000 0.313 137 F C -1.084 174.723 175.800 0.012 0.000 1.202 137 F CA -1.514 56.486 58.000 -0.001 0.000 1.192 137 F CB 0.428 39.421 39.000 -0.012 0.000 1.256 137 F HN 0.347 nan 8.300 nan 0.000 0.558 138 P HA -0.138 nan 4.420 nan 0.000 0.225 138 P C 0.515 177.881 177.300 0.110 0.000 1.148 138 P CA 1.252 64.433 63.100 0.135 0.000 0.779 138 P CB -0.044 31.735 31.700 0.133 0.000 0.780 139 D N -2.149 118.325 120.400 0.122 0.000 2.340 139 D HA 0.083 4.566 4.640 -0.261 0.000 0.220 139 D C 1.442 177.778 176.300 0.060 0.000 1.039 139 D CA 0.613 54.653 54.000 0.067 0.000 0.866 139 D CB -0.725 40.093 40.800 0.030 0.000 0.913 139 D HN 0.198 nan 8.370 nan 0.000 0.523 140 G N 0.127 108.979 108.800 0.088 0.000 2.194 140 G HA2 -0.265 3.539 3.960 -0.261 0.000 0.236 140 G HA3 -0.265 3.539 3.960 -0.261 0.000 0.236 140 G C -0.087 174.859 174.900 0.075 0.000 0.987 140 G CA -0.080 45.060 45.100 0.068 0.000 0.635 140 G HN 0.437 nan 8.290 nan 0.000 0.520 141 E N 0.725 120.984 120.200 0.098 0.000 2.344 141 E HA 0.459 4.653 4.350 -0.261 0.000 0.270 141 E C 0.696 177.408 176.600 0.187 0.000 1.021 141 E CA -0.055 56.396 56.400 0.084 0.000 0.887 141 E CB 0.559 30.256 29.700 -0.004 0.000 0.997 141 E HN 0.408 nan 8.360 nan 0.000 0.429 142 M N 3.238 122.908 119.600 0.116 0.000 2.211 142 M HA 0.008 4.331 4.480 -0.261 0.000 0.356 142 M C 1.145 177.550 176.300 0.174 0.000 1.216 142 M CA -0.307 55.070 55.300 0.129 0.000 1.134 142 M CB 0.845 33.483 32.600 0.064 0.000 1.564 142 M HN 0.550 nan 8.290 nan 0.000 0.463 143 L N 4.721 126.081 121.223 0.229 0.000 2.043 143 L HA -0.224 3.959 4.340 -0.261 0.000 0.212 143 L C 2.597 179.514 176.870 0.079 0.000 1.075 143 L CA 2.125 57.110 54.840 0.241 0.000 0.752 143 L CB -0.608 41.555 42.059 0.173 0.000 0.891 143 L HN 0.805 nan 8.230 nan 0.000 0.432 144 R N -0.869 119.699 120.500 0.113 0.000 2.096 144 R HA -0.245 3.939 4.340 -0.261 0.000 0.235 144 R C 2.192 178.467 176.300 -0.042 0.000 1.127 144 R CA 1.760 57.881 56.100 0.036 0.000 0.968 144 R CB -0.730 29.680 30.300 0.182 0.000 0.861 144 R HN 0.462 nan 8.270 nan 0.000 0.440 145 Q N 1.125 120.914 119.800 -0.019 0.000 2.123 145 Q HA 0.008 4.192 4.340 -0.261 0.000 0.199 145 Q C 2.011 177.968 176.000 -0.072 0.000 0.966 145 Q CA 1.615 57.389 55.803 -0.047 0.000 0.845 145 Q CB -0.084 28.626 28.738 -0.046 0.000 0.907 145 Q HN 0.536 nan 8.270 nan 0.000 0.439 146 I N -0.256 120.256 120.570 -0.096 0.000 2.179 146 I HA -0.283 3.730 4.170 -0.261 0.000 0.242 146 I C 2.048 178.009 176.117 -0.261 0.000 1.088 146 I CA 0.997 62.195 61.300 -0.170 0.000 1.357 146 I CB -0.266 37.630 38.000 -0.172 0.000 1.051 146 I HN 0.229 nan 8.210 nan 0.000 0.409 147 L N -0.338 120.699 121.223 -0.310 0.000 2.046 147 L HA -0.270 3.913 4.340 -0.261 0.000 0.208 147 L C 2.765 179.423 176.870 -0.354 0.000 1.077 147 L CA 1.297 55.839 54.840 -0.496 0.000 0.747 147 L CB -0.842 40.742 42.059 -0.793 0.000 0.896 147 L HN 0.402 nan 8.230 nan 0.000 0.432 148 H N -0.206 118.687 119.070 -0.294 0.000 2.293 148 H HA -0.156 4.244 4.556 -0.261 0.000 0.300 148 H C 2.075 177.291 175.328 -0.187 0.000 1.082 148 H CA 2.165 58.100 56.048 -0.188 0.000 1.308 148 H CB 0.257 29.942 29.762 -0.128 0.000 1.375 148 H HN 0.256 nan 8.280 nan 0.000 0.495 149 T N 1.298 115.819 114.554 -0.054 0.000 2.896 149 T HA -0.023 4.171 4.350 -0.261 0.000 0.263 149 T C 2.165 176.720 174.700 -0.242 0.000 1.050 149 T CA 0.345 62.382 62.100 -0.106 0.000 1.140 149 T CB 0.210 69.025 68.868 -0.088 0.000 0.877 149 T HN 0.249 nan 8.240 nan 0.000 0.457 150 R N 1.269 121.529 120.500 -0.401 0.000 2.115 150 R HA 0.179 4.363 4.340 -0.261 0.000 0.230 150 R C 1.639 177.546 176.300 -0.656 0.000 1.111 150 R CA 0.769 56.459 56.100 -0.684 0.000 0.976 150 R CB -0.959 28.588 30.300 -1.256 0.000 0.870 150 R HN 0.416 nan 8.270 nan 0.000 0.445 151 A N 1.245 123.785 122.820 -0.467 0.000 2.640 151 A HA -0.208 3.956 4.320 -0.261 0.000 0.300 151 A C -0.224 177.304 177.584 -0.093 0.000 1.499 151 A CA 0.390 52.290 52.037 -0.229 0.000 0.759 151 A CB -2.399 16.505 19.000 -0.160 0.000 1.048 151 A HN 0.186 nan 8.150 nan 0.000 0.450 152 F N 0.880 120.865 119.950 0.058 0.000 2.553 152 F HA 0.249 4.620 4.527 -0.260 0.000 0.356 152 F C 1.142 177.128 175.800 0.310 0.000 1.142 152 F CA -0.152 57.948 58.000 0.166 0.000 1.322 152 F CB 0.253 39.348 39.000 0.157 0.000 1.126 152 F HN 0.371 nan 8.300 nan 0.000 0.599 153 D N 2.442 123.098 120.400 0.426 0.000 2.488 153 D HA -0.014 4.470 4.640 -0.261 0.000 0.238 153 D C 0.278 176.732 176.300 0.256 0.000 1.138 153 D CA 0.254 54.409 54.000 0.258 0.000 0.873 153 D CB 0.480 41.379 40.800 0.165 0.000 1.183 153 D HN 0.343 nan 8.370 nan 0.000 0.458 154 K N 1.383 121.751 120.400 -0.055 0.000 2.319 154 K HA 0.215 4.379 4.320 -0.261 0.000 0.265 154 K C 0.134 176.615 176.600 -0.198 0.000 1.000 154 K CA -0.260 55.725 56.287 -0.504 0.000 0.943 154 K CB 0.676 32.844 32.500 -0.553 0.000 0.950 154 K HN 0.280 nan 8.250 nan 0.000 0.485 155 L N 2.372 123.488 121.223 -0.178 0.000 2.343 155 L HA 0.213 4.396 4.340 -0.261 0.000 0.275 155 L C 0.477 177.427 176.870 0.132 0.000 1.056 155 L CA -0.956 53.935 54.840 0.084 0.000 0.804 155 L CB 1.002 43.201 42.059 0.233 0.000 1.203 155 L HN 0.570 nan 8.230 nan 0.000 0.440 156 N N 1.582 120.344 118.700 0.104 0.000 2.492 156 N HA 0.076 4.660 4.740 -0.261 0.000 0.260 156 N C -0.236 175.327 175.510 0.088 0.000 1.215 156 N CA -0.182 52.903 53.050 0.059 0.000 0.923 156 N CB 0.891 39.385 38.487 0.011 0.000 1.092 156 N HN 0.368 nan 8.380 nan 0.000 0.448 157 K N 0.798 121.188 120.400 -0.017 0.000 2.219 157 K HA 0.096 4.260 4.320 -0.261 0.000 0.258 157 K C 0.562 177.196 176.600 0.058 0.000 1.008 157 K CA -0.375 55.861 56.287 -0.085 0.000 0.928 157 K CB 0.547 32.955 32.500 -0.154 0.000 0.983 157 K HN 0.424 nan 8.250 nan 0.000 0.484 158 W N 0.000 121.283 121.300 -0.028 0.000 2.388 158 W HA 0.000 4.504 4.660 -0.260 0.000 0.303 158 W CA 0.000 57.369 57.345 0.040 0.000 1.226 158 W CB 0.000 29.540 29.460 0.133 0.000 1.126 158 W HN 0.000 nan 8.180 nan 0.000 0.535