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 1hil_1_A DATA FIRST_RESID 1 DATA SEQUENCE DIVMTQSPSS LTVTAGEKVT MScTSSGKQK NYLTWYQQKP GQPPKVLIYW DATA SEQUENCE ASTRESGVPD RFTGSGSGTD FTLTISSVQA EDLAVYYcQN DYSNPLTFGG DATA SEQUENCE GTKLELKRAD AAPTVSIFPP SSEQLTSGGA SVVCFLNNFY PKDINVKWKI DATA SEQUENCE DGSERQNGVL NSWTDQDSKD STYSMSSTLT LTKDEYERHN SYTCEATHKT DATA SEQUENCE STSPIVKSFN R 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 D HA 0.000 nan 4.640 nan 0.000 0.175 1 D C 0.000 176.321 176.300 0.034 0.000 2.045 1 D CA 0.000 54.014 54.000 0.023 0.000 0.868 1 D CB 0.000 40.814 40.800 0.024 0.000 0.688 2 I N 1.243 121.837 120.570 0.041 0.000 2.352 2 I HA 0.245 4.416 4.170 0.002 0.000 0.290 2 I C 0.079 176.226 176.117 0.049 0.000 1.036 2 I CA -0.678 60.654 61.300 0.055 0.000 1.336 2 I CB 0.961 39.006 38.000 0.074 0.000 1.407 2 I HN 0.016 nan 8.210 nan 0.000 0.497 3 V N 7.669 127.614 119.914 0.052 0.000 2.465 3 V HA 0.302 4.423 4.120 0.002 0.000 0.279 3 V C 0.367 176.498 176.094 0.060 0.000 1.045 3 V CA -0.456 61.877 62.300 0.054 0.000 0.938 3 V CB 1.352 33.206 31.823 0.051 0.000 0.986 3 V HN 0.564 nan 8.190 nan 0.000 0.467 4 M N 4.101 123.739 119.600 0.063 0.000 2.205 4 M HA 0.457 4.938 4.480 0.002 0.000 0.344 4 M C -0.291 176.057 176.300 0.080 0.000 1.085 4 M CA -0.188 55.150 55.300 0.064 0.000 1.001 4 M CB 1.262 33.889 32.600 0.045 0.000 1.626 4 M HN 0.552 nan 8.290 nan 0.000 0.442 5 T N 3.270 117.873 114.554 0.083 0.000 2.812 5 T HA 0.528 4.879 4.350 0.002 0.000 0.282 5 T C -0.155 174.606 174.700 0.102 0.000 0.990 5 T CA -0.667 61.485 62.100 0.087 0.000 0.960 5 T CB 2.036 70.948 68.868 0.074 0.000 0.948 5 T HN 0.509 nan 8.240 nan 0.000 0.438 6 Q N 1.237 121.106 119.800 0.114 0.000 2.248 6 Q HA 0.744 5.085 4.340 0.002 0.000 0.263 6 Q C -0.599 175.476 176.000 0.124 0.000 1.007 6 Q CA -0.827 55.061 55.803 0.142 0.000 0.877 6 Q CB 2.001 30.840 28.738 0.168 0.000 1.315 6 Q HN 0.629 nan 8.270 nan 0.000 0.454 7 S N 1.567 117.349 115.700 0.136 0.000 2.603 7 S HA 0.562 5.033 4.470 0.002 0.000 0.274 7 S C -2.785 171.875 174.600 0.100 0.000 1.168 7 S CA -1.234 57.026 58.200 0.100 0.000 0.963 7 S CB 1.514 64.764 63.200 0.084 0.000 1.078 7 S HN 0.375 nan 8.310 nan 0.000 0.477 8 P HA 0.390 nan 4.420 nan 0.000 0.281 8 P C 0.351 177.691 177.300 0.067 0.000 1.264 8 P CA -0.549 62.588 63.100 0.062 0.000 0.824 8 P CB 1.265 32.992 31.700 0.045 0.000 1.092 9 S N -0.063 115.669 115.700 0.053 0.000 2.400 9 S HA -0.048 4.423 4.470 0.002 0.000 0.232 9 S C 1.123 175.750 174.600 0.045 0.000 1.025 9 S CA 1.301 59.530 58.200 0.048 0.000 0.993 9 S CB -0.464 62.755 63.200 0.032 0.000 0.808 9 S HN 0.809 nan 8.310 nan 0.000 0.478 10 S N -0.392 115.334 115.700 0.044 0.000 2.550 10 S HA 0.730 5.201 4.470 0.002 0.000 0.270 10 S C -1.487 173.145 174.600 0.054 0.000 1.145 10 S CA -0.972 57.260 58.200 0.052 0.000 0.852 10 S CB 2.014 65.239 63.200 0.041 0.000 1.119 10 S HN 0.095 nan 8.310 nan 0.000 0.465 11 L N 1.573 122.836 121.223 0.067 0.000 2.470 11 L HA 0.671 5.012 4.340 0.002 0.000 0.268 11 L C -0.654 176.260 176.870 0.074 0.000 0.964 11 L CA 0.134 55.008 54.840 0.057 0.000 0.839 11 L CB 2.195 44.279 42.059 0.042 0.000 1.276 11 L HN 0.956 nan 8.230 nan 0.000 0.403 12 T N 4.243 118.843 114.554 0.078 0.000 2.817 12 T HA 0.674 5.025 4.350 0.002 0.000 0.293 12 T C -0.354 174.385 174.700 0.065 0.000 0.964 12 T CA -0.307 61.855 62.100 0.103 0.000 1.085 12 T CB 1.036 69.986 68.868 0.137 0.000 0.921 12 T HN 0.568 nan 8.240 nan 0.000 0.502 13 V N 0.559 120.505 119.914 0.054 0.000 2.962 13 V HA 0.777 4.898 4.120 0.002 0.000 0.313 13 V C -0.168 175.930 176.094 0.008 0.000 1.099 13 V CA -1.023 61.289 62.300 0.019 0.000 0.971 13 V CB 1.910 33.734 31.823 0.001 0.000 1.028 13 V HN 0.788 nan 8.190 nan 0.000 0.430 14 T N 2.689 117.238 114.554 -0.008 0.000 2.875 14 T HA 0.728 5.079 4.350 0.002 0.000 0.284 14 T C 0.463 175.146 174.700 -0.029 0.000 0.995 14 T CA 0.266 62.355 62.100 -0.019 0.000 1.060 14 T CB 1.457 70.314 68.868 -0.018 0.000 0.967 14 T HN 1.442 nan 8.240 nan 0.000 0.476 15 A N 1.466 124.267 122.820 -0.032 0.000 2.498 15 A HA 0.521 4.842 4.320 0.002 0.000 0.239 15 A C 1.566 179.125 177.584 -0.040 0.000 1.068 15 A CA 0.334 52.349 52.037 -0.036 0.000 0.766 15 A CB -0.876 18.104 19.000 -0.033 0.000 1.003 15 A HN 1.718 nan 8.150 nan 0.000 0.497 16 G N 0.466 109.236 108.800 -0.050 0.000 2.176 16 G HA2 -0.212 3.749 3.960 0.002 0.000 0.253 16 G HA3 -0.212 3.749 3.960 0.002 0.000 0.253 16 G C 0.142 175.007 174.900 -0.058 0.000 0.979 16 G CA 0.553 45.622 45.100 -0.053 0.000 0.641 16 G HN 1.131 nan 8.290 nan 0.000 0.530 17 E N 0.339 120.502 120.200 -0.062 0.000 2.227 17 E HA 0.553 4.904 4.350 0.002 0.000 0.268 17 E C 0.126 176.674 176.600 -0.086 0.000 0.990 17 E CA -0.919 55.444 56.400 -0.062 0.000 0.856 17 E CB 0.735 30.407 29.700 -0.047 0.000 1.159 17 E HN 0.193 nan 8.360 nan 0.000 0.401 18 K N 2.490 122.840 120.400 -0.083 0.000 2.276 18 K HA 0.238 4.559 4.320 0.002 0.000 0.283 18 K C -0.958 175.581 176.600 -0.101 0.000 1.044 18 K CA -0.440 55.785 56.287 -0.103 0.000 0.944 18 K CB 1.083 33.533 32.500 -0.085 0.000 1.012 18 K HN 0.311 nan 8.250 nan 0.000 0.472 19 V N 2.305 122.139 119.914 -0.134 0.000 2.789 19 V HA 0.557 4.678 4.120 0.002 0.000 0.311 19 V C -1.237 174.771 176.094 -0.143 0.000 1.073 19 V CA -0.275 61.953 62.300 -0.121 0.000 0.921 19 V CB 2.177 33.925 31.823 -0.124 0.000 1.009 19 V HN 0.833 nan 8.190 nan 0.000 0.426 20 T N 7.913 122.405 114.554 -0.102 0.000 2.824 20 T HA 0.679 5.030 4.350 0.002 0.000 0.282 20 T C -0.430 174.230 174.700 -0.065 0.000 0.993 20 T CA -0.351 61.693 62.100 -0.093 0.000 0.967 20 T CB 1.354 70.189 68.868 -0.054 0.000 0.960 20 T HN 0.790 nan 8.240 nan 0.000 0.441 21 M N 1.938 121.495 119.600 -0.071 0.000 2.465 21 M HA 0.539 5.020 4.480 0.002 0.000 0.316 21 M C -0.359 176.024 176.300 0.138 0.000 1.121 21 M CA -0.722 54.589 55.300 0.017 0.000 0.934 21 M CB 2.349 34.931 32.600 -0.030 0.000 1.692 21 M HN 0.452 nan 8.290 nan 0.000 0.444 22 S N 0.769 116.597 115.700 0.214 0.000 2.621 22 S HA 0.693 5.164 4.470 0.002 0.000 0.302 22 S C -1.360 173.449 174.600 0.349 0.000 1.093 22 S CA -0.757 57.603 58.200 0.266 0.000 1.017 22 S CB 1.988 65.281 63.200 0.156 0.000 1.077 22 S HN 0.852 nan 8.310 nan 0.000 0.517 23 c N 2.628 121.433 118.600 0.342 0.000 2.607 23 c HA 0.708 5.279 4.570 0.002 0.000 0.350 23 c C -0.702 173.527 174.090 0.231 0.000 1.101 23 c CA -0.237 56.230 56.329 0.231 0.000 1.282 23 c CB 0.078 42.623 42.510 0.058 0.000 1.825 23 c HN 0.846 nan 8.230 nan 0.000 0.460 24 T N 4.757 119.406 114.554 0.157 0.000 2.792 24 T HA 0.628 4.979 4.350 0.002 0.000 0.280 24 T C -0.030 174.746 174.700 0.127 0.000 0.990 24 T CA -0.255 61.923 62.100 0.130 0.000 0.960 24 T CB 1.484 70.399 68.868 0.080 0.000 0.939 24 T HN 0.932 nan 8.240 nan 0.000 0.439 25 S N 1.213 117.004 115.700 0.152 0.000 2.608 25 S HA 0.395 4.866 4.470 0.002 0.000 0.291 25 S C 1.291 175.944 174.600 0.088 0.000 1.146 25 S CA -0.664 57.610 58.200 0.124 0.000 1.043 25 S CB 1.422 64.721 63.200 0.164 0.000 1.037 25 S HN 0.671 nan 8.310 nan 0.000 0.520 26 S N 0.621 116.365 115.700 0.074 0.000 2.607 26 S HA 0.303 4.774 4.470 0.002 0.000 0.224 26 S C 1.682 176.317 174.600 0.058 0.000 0.969 26 S CA 0.316 58.551 58.200 0.058 0.000 0.927 26 S CB -1.141 62.090 63.200 0.052 0.000 0.772 26 S HN 1.998 nan 8.310 nan 0.000 0.533 27 G N 2.622 111.453 108.800 0.052 0.000 3.078 27 G HA2 -0.386 3.575 3.960 0.002 0.000 0.227 27 G HA3 -0.386 3.575 3.960 0.002 0.000 0.227 27 G C 0.907 175.821 174.900 0.024 0.000 1.306 27 G CA 0.643 45.763 45.100 0.034 0.000 0.841 27 G HN 0.560 nan 8.290 nan 0.000 0.530 28 K N 0.952 121.380 120.400 0.045 0.000 2.404 28 K HA 0.282 4.603 4.320 0.002 0.000 0.194 28 K C 0.898 177.468 176.600 -0.051 0.000 1.023 28 K CA 0.460 56.753 56.287 0.010 0.000 1.094 28 K CB 0.276 32.818 32.500 0.069 0.000 0.841 28 K HN 0.610 nan 8.250 nan 0.000 0.523 29 Q N 0.684 120.468 119.800 -0.026 0.000 2.451 29 Q HA -0.214 4.127 4.340 0.002 0.000 0.305 29 Q C -1.001 174.929 176.000 -0.116 0.000 1.345 29 Q CA 1.000 56.772 55.803 -0.053 0.000 0.854 29 Q CB -1.147 27.560 28.738 -0.052 0.000 1.162 29 Q HN 0.249 nan 8.270 nan 0.000 0.440 30 K N 0.036 120.349 120.400 -0.145 0.000 2.482 30 K HA 0.471 4.792 4.320 0.002 0.000 0.257 30 K C -0.738 175.706 176.600 -0.259 0.000 0.969 30 K CA -0.924 55.170 56.287 -0.322 0.000 0.842 30 K CB 1.358 33.398 32.500 -0.768 0.000 1.359 30 K HN 0.010 nan 8.250 nan 0.000 0.441 31 N N 1.498 120.056 118.700 -0.238 0.000 2.400 31 N HA 0.226 4.967 4.740 0.002 0.000 0.288 31 N C -1.194 174.169 175.510 -0.246 0.000 1.024 31 N CA -0.304 52.684 53.050 -0.103 0.000 0.894 31 N CB 1.061 39.624 38.487 0.127 0.000 1.173 31 N HN 0.431 nan 8.380 nan 0.000 0.487 32 Y N 1.911 122.180 120.300 -0.052 0.000 2.888 32 Y HA 0.321 4.872 4.550 0.002 0.000 0.341 32 Y C -0.140 175.722 175.900 -0.065 0.000 1.241 32 Y CA -0.480 57.663 58.100 0.070 0.000 1.440 32 Y CB 0.392 38.969 38.460 0.196 0.000 1.517 32 Y HN 0.349 nan 8.280 nan 0.000 0.518 33 L N 1.781 122.916 121.223 -0.148 0.000 2.349 33 L HA 0.660 5.001 4.340 0.002 0.000 0.278 33 L C -0.518 176.191 176.870 -0.268 0.000 0.996 33 L CA -0.037 54.568 54.840 -0.392 0.000 0.825 33 L CB 1.485 42.935 42.059 -1.016 0.000 1.243 33 L HN 0.162 nan 8.230 nan 0.000 0.412 34 T N 2.928 117.332 114.554 -0.250 0.000 2.856 34 T HA 0.458 4.809 4.350 0.002 0.000 0.283 34 T C -1.252 173.265 174.700 -0.305 0.000 1.008 34 T CA -0.088 61.883 62.100 -0.214 0.000 0.997 34 T CB 0.870 69.624 68.868 -0.191 0.000 0.992 34 T HN 0.477 nan 8.240 nan 0.000 0.454 35 W N 1.905 123.075 121.300 -0.217 0.000 2.478 35 W HA 0.611 5.272 4.660 0.002 0.000 0.318 35 W C -0.905 175.460 176.519 -0.257 0.000 1.062 35 W CA -0.712 56.588 57.345 -0.075 0.000 1.210 35 W CB 0.988 30.451 29.460 0.004 0.000 1.325 35 W HN 0.600 nan 8.180 nan 0.000 0.496 36 Y N 1.342 121.906 120.300 0.439 0.000 2.468 36 Y HA 0.367 4.918 4.550 0.002 0.000 0.342 36 Y C -0.021 176.046 175.900 0.278 0.000 1.021 36 Y CA -1.287 57.000 58.100 0.312 0.000 1.079 36 Y CB 2.024 40.677 38.460 0.321 0.000 1.226 36 Y HN 0.289 nan 8.280 nan 0.000 0.460 37 Q N 2.747 122.679 119.800 0.219 0.000 2.331 37 Q HA 0.366 4.707 4.340 0.002 0.000 0.267 37 Q C -1.576 174.416 176.000 -0.013 0.000 1.006 37 Q CA -0.880 54.865 55.803 -0.097 0.000 0.818 37 Q CB 1.801 30.422 28.738 -0.196 0.000 1.276 37 Q HN 0.801 nan 8.270 nan 0.000 0.450 38 Q N 3.762 123.528 119.800 -0.056 0.000 2.339 38 Q HA 0.338 4.679 4.340 0.002 0.000 0.268 38 Q C -1.490 174.478 176.000 -0.054 0.000 1.027 38 Q CA -0.544 55.274 55.803 0.024 0.000 0.759 38 Q CB 1.525 30.370 28.738 0.179 0.000 1.244 38 Q HN 0.510 nan 8.270 nan 0.000 0.464 39 K N 3.847 124.224 120.400 -0.039 0.000 2.098 39 K HA 0.445 4.766 4.320 0.002 0.000 0.257 39 K C -2.475 174.120 176.600 -0.008 0.000 0.999 39 K CA -1.871 54.397 56.287 -0.032 0.000 0.924 39 K CB 0.863 33.351 32.500 -0.020 0.000 1.028 39 K HN 0.348 nan 8.250 nan 0.000 0.466 40 P HA 0.061 nan 4.420 nan 0.000 0.268 40 P C -0.009 177.294 177.300 0.005 0.000 1.204 40 P CA 0.641 63.745 63.100 0.006 0.000 0.768 40 P CB 0.747 32.451 31.700 0.006 0.000 0.842 41 G N 1.430 110.234 108.800 0.007 0.000 2.184 41 G HA2 -0.232 3.729 3.960 0.002 0.000 0.264 41 G HA3 -0.232 3.729 3.960 0.002 0.000 0.264 41 G C 0.015 174.915 174.900 -0.000 0.000 0.975 41 G CA 0.460 45.562 45.100 0.003 0.000 0.642 41 G HN 0.746 nan 8.290 nan 0.000 0.536 42 Q N -0.300 119.501 119.800 0.001 0.000 2.416 42 Q HA 0.786 5.127 4.340 0.002 0.000 0.279 42 Q C -3.128 172.871 176.000 -0.003 0.000 1.101 42 Q CA -2.425 53.377 55.803 -0.001 0.000 0.830 42 Q CB 2.142 30.881 28.738 0.000 0.000 1.402 42 Q HN 0.172 nan 8.270 nan 0.000 0.445 43 P HA 0.258 nan 4.420 nan 0.000 0.274 43 P C -2.538 174.767 177.300 0.008 0.000 1.246 43 P CA -1.228 61.863 63.100 -0.016 0.000 0.795 43 P CB -0.409 31.279 31.700 -0.019 0.000 1.006 44 P HA 0.130 nan 4.420 nan 0.000 0.269 44 P C -0.647 176.738 177.300 0.142 0.000 1.215 44 P CA 0.286 63.439 63.100 0.089 0.000 0.780 44 P CB 0.339 32.062 31.700 0.038 0.000 0.898 45 K N 1.209 121.718 120.400 0.181 0.000 2.324 45 K HA 0.375 4.696 4.320 0.002 0.000 0.253 45 K C -0.727 175.981 176.600 0.181 0.000 0.932 45 K CA -1.032 55.341 56.287 0.144 0.000 0.799 45 K CB 1.533 34.062 32.500 0.049 0.000 1.154 45 K HN 0.113 nan 8.250 nan 0.000 0.425 46 V N 3.856 123.833 119.914 0.106 0.000 2.599 46 V HA -0.053 4.068 4.120 0.002 0.000 0.300 46 V C 1.353 177.392 176.094 -0.093 0.000 1.034 46 V CA 0.259 62.481 62.300 -0.131 0.000 1.115 46 V CB 0.427 32.176 31.823 -0.124 0.000 0.934 46 V HN 0.668 nan 8.190 nan 0.000 0.485 47 L N 5.622 126.772 121.223 -0.121 0.000 2.435 47 L HA 0.523 4.864 4.340 0.002 0.000 0.195 47 L C 0.332 177.157 176.870 -0.074 0.000 1.072 47 L CA 1.212 55.986 54.840 -0.109 0.000 0.833 47 L CB 0.501 42.487 42.059 -0.121 0.000 1.081 47 L HN 0.498 nan 8.230 nan 0.000 0.485 48 I N -0.782 119.778 120.570 -0.017 0.000 2.656 48 I HA 0.284 4.455 4.170 0.002 0.000 0.292 48 I C -1.448 174.682 176.117 0.022 0.000 1.144 48 I CA -0.913 60.376 61.300 -0.019 0.000 1.038 48 I CB 2.142 40.166 38.000 0.040 0.000 1.244 48 I HN 0.043 nan 8.210 nan 0.000 0.420 49 Y N 2.283 122.483 120.300 -0.167 0.000 2.634 49 Y HA 0.577 5.128 4.550 0.002 0.000 0.340 49 Y C -0.866 174.944 175.900 -0.150 0.000 1.058 49 Y CA -1.660 56.289 58.100 -0.252 0.000 1.081 49 Y CB 0.655 38.833 38.460 -0.470 0.000 1.295 49 Y HN 0.576 nan 8.280 nan 0.000 0.487 50 W N 1.038 122.338 121.300 0.000 0.000 5.538 50 W HA -0.267 4.394 4.660 0.002 0.000 0.377 50 W C 1.144 177.560 176.519 -0.172 0.000 1.406 50 W CA 2.114 59.346 57.345 -0.188 0.000 0.940 50 W CB -2.167 27.182 29.460 -0.184 0.000 2.536 50 W HN 1.593 nan 8.180 nan 0.000 1.504 51 A N -2.321 120.518 122.820 0.031 0.000 3.925 51 A HA -0.403 3.918 4.320 0.002 0.000 0.247 51 A C 1.674 179.344 177.584 0.142 0.000 0.630 51 A CA 3.951 56.029 52.037 0.068 0.000 1.174 51 A CB -1.937 17.135 19.000 0.120 0.000 1.222 51 A HN 1.505 nan 8.150 nan 0.000 0.676 52 S N -2.905 112.827 115.700 0.055 0.000 2.817 52 S HA 0.414 4.885 4.470 0.002 0.000 0.262 52 S C 0.190 174.736 174.600 -0.091 0.000 1.051 52 S CA 0.836 59.045 58.200 0.015 0.000 1.185 52 S CB 0.134 63.362 63.200 0.047 0.000 1.152 52 S HN 0.847 nan 8.310 nan 0.000 0.653 53 T N 3.779 118.182 114.554 -0.251 0.000 2.728 53 T HA 0.398 4.749 4.350 0.002 0.000 0.296 53 T C -0.048 174.329 174.700 -0.539 0.000 0.940 53 T CA -0.385 61.443 62.100 -0.453 0.000 1.013 53 T CB 0.706 69.108 68.868 -0.778 0.000 0.912 53 T HN 0.266 nan 8.240 nan 0.000 0.484 54 R N 2.296 122.629 120.500 -0.279 0.000 2.490 54 R HA 0.235 4.576 4.340 0.002 0.000 0.280 54 R C 0.480 176.711 176.300 -0.115 0.000 1.077 54 R CA -0.643 55.353 56.100 -0.175 0.000 1.065 54 R CB 0.667 30.920 30.300 -0.078 0.000 1.003 54 R HN 0.552 nan 8.270 nan 0.000 0.470 55 E N 0.998 121.192 120.200 -0.011 0.000 2.409 55 E HA 0.016 4.367 4.350 0.002 0.000 0.257 55 E C -0.628 175.982 176.600 0.018 0.000 1.150 55 E CA 0.208 56.654 56.400 0.076 0.000 0.942 55 E CB 0.721 30.451 29.700 0.051 0.000 0.979 55 E HN 0.407 nan 8.360 nan 0.000 0.447 56 S N 1.241 116.954 115.700 0.021 0.000 2.560 56 S HA 0.390 4.861 4.470 0.002 0.000 0.284 56 S C 1.058 175.658 174.600 0.000 0.000 1.327 56 S CA 0.321 58.526 58.200 0.009 0.000 1.055 56 S CB 0.596 63.801 63.200 0.008 0.000 0.868 56 S HN 0.859 nan 8.310 nan 0.000 0.506 57 G N 1.225 110.027 108.800 0.003 0.000 2.253 57 G HA2 -0.263 3.698 3.960 0.002 0.000 0.251 57 G HA3 -0.263 3.698 3.960 0.002 0.000 0.251 57 G C 0.136 175.037 174.900 0.002 0.000 0.998 57 G CA -0.026 45.077 45.100 0.004 0.000 0.621 57 G HN 0.759 nan 8.290 nan 0.000 0.524 58 V N 3.628 123.534 119.914 -0.013 0.000 2.470 58 V HA 0.378 4.499 4.120 0.002 0.000 0.276 58 V C -1.084 175.042 176.094 0.052 0.000 1.040 58 V CA -0.952 61.333 62.300 -0.025 0.000 1.008 58 V CB 0.865 32.633 31.823 -0.090 0.000 0.990 58 V HN 0.245 nan 8.190 nan 0.000 0.477 59 P HA 0.090 nan 4.420 nan 0.000 0.268 59 P C 0.012 177.415 177.300 0.173 0.000 1.208 59 P CA -0.193 62.997 63.100 0.150 0.000 0.777 59 P CB 0.423 32.236 31.700 0.187 0.000 0.875 60 D N 0.726 121.178 120.400 0.088 0.000 2.328 60 D HA -0.065 4.576 4.640 0.002 0.000 0.226 60 D C 1.251 177.568 176.300 0.030 0.000 1.066 60 D CA 0.071 54.109 54.000 0.063 0.000 0.861 60 D CB -0.504 40.310 40.800 0.024 0.000 0.912 60 D HN 0.396 nan 8.370 nan 0.000 0.521 61 R N -0.170 120.331 120.500 0.002 0.000 2.285 61 R HA -0.003 4.338 4.340 0.002 0.000 0.213 61 R C -0.241 175.916 176.300 -0.239 0.000 1.068 61 R CA 0.286 56.305 56.100 -0.134 0.000 1.004 61 R CB -0.622 29.545 30.300 -0.222 0.000 0.873 61 R HN 0.069 nan 8.270 nan 0.000 0.467 62 F N 1.594 121.492 119.950 -0.086 0.000 2.420 62 F HA 0.289 4.817 4.527 0.002 0.000 0.352 62 F C 0.144 175.865 175.800 -0.131 0.000 1.108 62 F CA -0.098 57.825 58.000 -0.129 0.000 1.162 62 F CB 1.882 40.812 39.000 -0.116 0.000 1.118 62 F HN -0.180 nan 8.300 nan 0.000 0.510 63 T N 2.448 116.997 114.554 -0.010 0.000 2.879 63 T HA 0.554 4.905 4.350 0.002 0.000 0.290 63 T C 0.046 174.696 174.700 -0.083 0.000 0.993 63 T CA -0.864 61.213 62.100 -0.038 0.000 0.975 63 T CB 1.506 70.344 68.868 -0.049 0.000 0.981 63 T HN 0.786 nan 8.240 nan 0.000 0.439 64 G N 1.163 109.929 108.800 -0.057 0.000 2.367 64 G HA2 0.605 4.566 3.960 0.002 0.000 0.314 64 G HA3 0.605 4.566 3.960 0.002 0.000 0.314 64 G C -0.668 174.278 174.900 0.078 0.000 1.130 64 G CA -0.347 44.742 45.100 -0.018 0.000 0.864 64 G HN 0.688 nan 8.290 nan 0.000 0.486 65 S N -0.428 115.368 115.700 0.160 0.000 2.651 65 S HA 0.915 5.386 4.470 0.002 0.000 0.279 65 S C 0.032 174.793 174.600 0.269 0.000 1.148 65 S CA 0.659 58.953 58.200 0.158 0.000 0.837 65 S CB 1.388 64.633 63.200 0.076 0.000 1.138 65 S HN 2.419 nan 8.310 nan 0.000 0.478 66 G N 0.965 109.863 108.800 0.164 0.000 2.541 66 G HA2 0.350 4.311 3.960 0.002 0.000 0.686 66 G HA3 0.350 4.311 3.960 0.002 0.000 0.686 66 G C -0.660 174.240 174.900 -0.000 0.000 1.286 66 G CA -0.011 45.101 45.100 0.021 0.000 0.894 66 G HN 1.972 nan 8.290 nan 0.000 0.575 67 S N -1.310 114.179 115.700 -0.351 0.000 2.587 67 S HA 0.971 5.442 4.470 0.002 0.000 0.269 67 S C 1.079 175.438 174.600 -0.402 0.000 1.154 67 S CA 0.681 58.768 58.200 -0.188 0.000 0.824 67 S CB 1.324 64.509 63.200 -0.025 0.000 1.118 67 S HN 3.098 nan 8.310 nan 0.000 0.462 68 G N 1.532 110.259 108.800 -0.122 0.000 2.950 68 G HA2 -0.345 3.616 3.960 0.002 0.000 0.299 68 G HA3 -0.345 3.616 3.960 0.002 0.000 0.299 68 G C 0.870 175.693 174.900 -0.128 0.000 1.310 68 G CA 1.555 46.592 45.100 -0.105 0.000 0.994 68 G HN 2.229 nan 8.290 nan 0.000 0.575 69 T N -2.562 111.836 114.554 -0.259 0.000 3.003 69 T HA 0.442 4.793 4.350 0.002 0.000 0.261 69 T C 0.055 174.582 174.700 -0.290 0.000 1.003 69 T CA 1.008 63.021 62.100 -0.145 0.000 0.917 69 T CB 0.843 69.683 68.868 -0.045 0.000 1.084 69 T HN 0.460 nan 8.240 nan 0.000 0.522 70 D N 0.782 120.820 120.400 -0.603 0.000 2.502 70 D HA 0.575 5.216 4.640 0.002 0.000 0.249 70 D C -1.468 174.448 176.300 -0.640 0.000 1.092 70 D CA -0.319 53.442 54.000 -0.398 0.000 0.839 70 D CB 1.728 42.416 40.800 -0.187 0.000 1.264 70 D HN 0.173 nan 8.370 nan 0.000 0.511 71 F N 0.345 120.366 119.950 0.119 0.000 2.577 71 F HA 0.468 4.996 4.527 0.002 0.000 0.318 71 F C 0.654 176.639 175.800 0.307 0.000 1.065 71 F CA -0.687 57.436 58.000 0.205 0.000 0.929 71 F CB 2.240 41.367 39.000 0.212 0.000 1.237 71 F HN 0.024 nan 8.300 nan 0.000 0.468 72 T N 0.346 115.176 114.554 0.461 0.000 2.893 72 T HA 0.725 5.076 4.350 0.002 0.000 0.293 72 T C -1.623 173.121 174.700 0.072 0.000 1.027 72 T CA -0.753 61.507 62.100 0.267 0.000 0.988 72 T CB 1.868 70.800 68.868 0.107 0.000 1.043 72 T HN 0.561 nan 8.240 nan 0.000 0.461 73 L N 2.007 123.058 121.223 -0.286 0.000 2.333 73 L HA 0.745 5.086 4.340 0.002 0.000 0.280 73 L C -0.536 176.117 176.870 -0.362 0.000 1.004 73 L CA 0.087 54.547 54.840 -0.634 0.000 0.820 73 L CB 1.902 43.084 42.059 -1.461 0.000 1.247 73 L HN 0.964 nan 8.230 nan 0.000 0.416 74 T N 6.042 120.438 114.554 -0.263 0.000 2.856 74 T HA 0.639 4.990 4.350 0.002 0.000 0.283 74 T C -0.363 174.166 174.700 -0.285 0.000 1.008 74 T CA -0.239 61.728 62.100 -0.222 0.000 0.997 74 T CB 1.210 69.990 68.868 -0.146 0.000 0.992 74 T HN 0.423 nan 8.240 nan 0.000 0.454 75 I N 2.376 122.744 120.570 -0.337 0.000 2.389 75 I HA 0.215 4.386 4.170 0.002 0.000 0.288 75 I C 1.487 177.421 176.117 -0.304 0.000 0.999 75 I CA -0.649 60.367 61.300 -0.474 0.000 1.129 75 I CB 2.082 39.721 38.000 -0.603 0.000 1.288 75 I HN 0.780 nan 8.210 nan 0.000 0.444 76 S N 2.966 118.509 115.700 -0.262 0.000 2.402 76 S HA -0.064 4.407 4.470 0.002 0.000 0.229 76 S C 0.877 175.387 174.600 -0.150 0.000 1.021 76 S CA 0.490 58.588 58.200 -0.170 0.000 0.974 76 S CB 0.065 63.186 63.200 -0.132 0.000 0.800 76 S HN 0.622 nan 8.310 nan 0.000 0.484 77 S N 0.451 116.047 115.700 -0.173 0.000 2.609 77 S HA 0.414 4.885 4.470 0.002 0.000 0.250 77 S C -0.908 173.597 174.600 -0.158 0.000 1.112 77 S CA -0.682 57.438 58.200 -0.133 0.000 1.102 77 S CB 1.211 64.352 63.200 -0.098 0.000 1.124 77 S HN 0.409 nan 8.310 nan 0.000 0.460 78 V N 5.260 125.082 119.914 -0.154 0.000 2.637 78 V HA 0.455 4.576 4.120 0.002 0.000 0.296 78 V C -0.459 175.583 176.094 -0.087 0.000 1.046 78 V CA 0.595 62.805 62.300 -0.151 0.000 1.066 78 V CB 1.314 33.061 31.823 -0.126 0.000 0.968 78 V HN 0.879 nan 8.190 nan 0.000 0.483 79 Q N 4.091 123.853 119.800 -0.063 0.000 2.297 79 Q HA 0.561 4.902 4.340 0.002 0.000 0.269 79 Q C 0.938 176.941 176.000 0.006 0.000 1.051 79 Q CA 0.016 55.805 55.803 -0.024 0.000 0.869 79 Q CB 1.765 30.496 28.738 -0.011 0.000 1.346 79 Q HN 0.824 nan 8.270 nan 0.000 0.457 80 A N 1.096 123.919 122.820 0.005 0.000 1.978 80 A HA -0.221 4.100 4.320 0.002 0.000 0.220 80 A C 1.499 179.104 177.584 0.035 0.000 1.170 80 A CA 2.001 54.045 52.037 0.012 0.000 0.636 80 A CB -0.444 18.554 19.000 -0.003 0.000 0.810 80 A HN 0.802 nan 8.150 nan 0.000 0.448 81 E N -0.434 119.794 120.200 0.046 0.000 2.409 81 E HA -0.160 4.191 4.350 0.002 0.000 0.198 81 E C -0.001 176.670 176.600 0.119 0.000 1.024 81 E CA 1.049 57.489 56.400 0.067 0.000 0.861 81 E CB -0.285 29.453 29.700 0.064 0.000 0.788 81 E HN 0.488 nan 8.360 nan 0.000 0.521 82 D N 1.082 121.570 120.400 0.147 0.000 2.339 82 D HA 0.110 4.751 4.640 0.002 0.000 0.217 82 D C 0.287 176.747 176.300 0.267 0.000 1.050 82 D CA 0.101 54.265 54.000 0.274 0.000 0.856 82 D CB 0.137 41.083 40.800 0.243 0.000 0.922 82 D HN 0.233 nan 8.370 nan 0.000 0.518 83 L N 1.255 122.569 121.223 0.151 0.000 2.500 83 L HA 0.331 4.672 4.340 0.002 0.000 0.272 83 L C 0.533 177.457 176.870 0.089 0.000 1.149 83 L CA 0.012 54.929 54.840 0.128 0.000 0.897 83 L CB 0.249 42.348 42.059 0.067 0.000 1.178 83 L HN -0.055 nan 8.230 nan 0.000 0.473 84 A N 3.356 126.225 122.820 0.082 0.000 2.467 84 A HA 0.704 5.025 4.320 0.002 0.000 0.301 84 A C -1.344 176.152 177.584 -0.148 0.000 1.126 84 A CA -0.531 51.443 52.037 -0.105 0.000 0.632 84 A CB 1.031 19.834 19.000 -0.328 0.000 1.331 84 A HN 0.178 nan 8.150 nan 0.000 0.482 85 V N 0.516 120.280 119.914 -0.250 0.000 2.472 85 V HA 0.524 4.645 4.120 0.002 0.000 0.290 85 V C -1.251 174.558 176.094 -0.474 0.000 1.037 85 V CA -0.141 61.997 62.300 -0.270 0.000 0.908 85 V CB 1.009 32.655 31.823 -0.294 0.000 0.985 85 V HN 0.660 nan 8.190 nan 0.000 0.454 86 Y N 3.558 123.788 120.300 -0.117 0.000 2.352 86 Y HA 0.628 5.179 4.550 0.002 0.000 0.339 86 Y C -0.581 175.373 175.900 0.089 0.000 0.992 86 Y CA -0.613 57.551 58.100 0.106 0.000 1.100 86 Y CB 1.551 40.132 38.460 0.202 0.000 1.192 86 Y HN 0.520 nan 8.280 nan 0.000 0.458 87 Y N 2.036 122.635 120.300 0.498 0.000 2.364 87 Y HA 0.526 5.077 4.550 0.002 0.000 0.340 87 Y C 0.181 176.297 175.900 0.361 0.000 0.975 87 Y CA -1.345 56.999 58.100 0.406 0.000 1.089 87 Y CB 1.277 39.955 38.460 0.364 0.000 1.192 87 Y HN 0.744 nan 8.280 nan 0.000 0.454 88 c N 1.950 120.647 118.600 0.162 0.000 2.349 88 c HA 0.799 5.370 4.570 0.002 0.000 0.361 88 c C -0.550 173.492 174.090 -0.080 0.000 1.189 88 c CA -0.660 55.464 56.329 -0.342 0.000 2.155 88 c CB 1.434 43.338 42.510 -1.010 0.000 2.336 88 c HN 0.867 nan 8.230 nan 0.000 0.540 89 Q N 1.788 121.459 119.800 -0.215 0.000 2.284 89 Q HA 0.265 4.606 4.340 0.002 0.000 0.269 89 Q C -1.350 174.504 176.000 -0.243 0.000 1.026 89 Q CA -0.191 55.447 55.803 -0.276 0.000 0.831 89 Q CB 1.718 30.236 28.738 -0.366 0.000 1.322 89 Q HN 0.969 nan 8.270 nan 0.000 0.419 90 N N 2.372 120.952 118.700 -0.200 0.000 2.416 90 N HA -0.020 4.721 4.740 0.002 0.000 0.265 90 N C -0.554 174.916 175.510 -0.066 0.000 1.195 90 N CA 0.476 53.473 53.050 -0.089 0.000 0.943 90 N CB 0.769 39.240 38.487 -0.027 0.000 1.115 90 N HN 0.556 nan 8.380 nan 0.000 0.481 91 D N 2.423 122.843 120.400 0.032 0.000 2.501 91 D HA 0.061 4.702 4.640 0.002 0.000 0.226 91 D C 0.054 176.446 176.300 0.154 0.000 1.198 91 D CA -0.136 53.911 54.000 0.078 0.000 0.830 91 D CB -0.111 40.767 40.800 0.130 0.000 1.014 91 D HN 0.637 nan 8.370 nan 0.000 0.496 92 Y N -0.085 120.213 120.300 -0.003 0.000 2.353 92 Y HA 0.380 4.931 4.550 0.002 0.000 0.294 92 Y C 0.385 176.226 175.900 -0.098 0.000 1.135 92 Y CA 0.273 58.334 58.100 -0.065 0.000 1.176 92 Y CB 0.297 38.774 38.460 0.028 0.000 1.124 92 Y HN -0.066 nan 8.280 nan 0.000 0.537 93 S N 0.654 116.282 115.700 -0.120 0.000 2.536 93 S HA 0.431 4.902 4.470 0.002 0.000 0.287 93 S C -1.267 173.272 174.600 -0.102 0.000 1.101 93 S CA -0.914 57.152 58.200 -0.222 0.000 0.950 93 S CB 0.594 63.677 63.200 -0.196 0.000 1.056 93 S HN 0.307 nan 8.310 nan 0.000 0.481 94 N N 3.856 122.493 118.700 -0.105 0.000 2.525 94 N HA 0.395 5.136 4.740 0.002 0.000 0.271 94 N C -2.344 173.141 175.510 -0.042 0.000 1.194 94 N CA -0.984 52.028 53.050 -0.063 0.000 0.964 94 N CB 0.374 38.825 38.487 -0.059 0.000 1.126 94 N HN 0.550 nan 8.380 nan 0.000 0.452 95 P HA 0.145 nan 4.420 nan 0.000 0.271 95 P C -0.321 176.965 177.300 -0.022 0.000 1.216 95 P CA -0.141 62.950 63.100 -0.017 0.000 0.776 95 P CB 0.823 32.522 31.700 -0.001 0.000 0.881 96 L N 2.938 124.141 121.223 -0.033 0.000 2.410 96 L HA 0.257 4.598 4.340 0.002 0.000 0.273 96 L C 1.127 177.952 176.870 -0.074 0.000 1.152 96 L CA 0.183 54.979 54.840 -0.073 0.000 0.855 96 L CB 0.254 42.259 42.059 -0.089 0.000 1.129 96 L HN 0.532 nan 8.230 nan 0.000 0.463 97 T N -0.711 113.773 114.554 -0.117 0.000 2.907 97 T HA 0.663 5.014 4.350 0.002 0.000 0.292 97 T C -0.636 173.986 174.700 -0.130 0.000 1.043 97 T CA -0.720 61.361 62.100 -0.031 0.000 1.003 97 T CB 1.605 70.485 68.868 0.020 0.000 1.084 97 T HN 0.094 nan 8.240 nan 0.000 0.483 98 F N 0.533 120.471 119.950 -0.020 0.000 2.492 98 F HA 0.675 5.203 4.527 0.002 0.000 0.327 98 F C 1.296 177.122 175.800 0.044 0.000 1.079 98 F CA -0.502 57.494 58.000 -0.007 0.000 0.967 98 F CB 1.520 40.474 39.000 -0.076 0.000 1.169 98 F HN 1.010 nan 8.300 nan 0.000 0.472 99 G N 0.355 109.316 108.800 0.269 0.000 2.684 99 G HA2 0.353 4.314 3.960 0.002 0.000 0.255 99 G HA3 0.353 4.314 3.960 0.002 0.000 0.255 99 G C 0.945 176.027 174.900 0.304 0.000 1.219 99 G CA -0.186 45.047 45.100 0.222 0.000 0.901 99 G HN 0.937 nan 8.290 nan 0.000 0.548 100 G N -1.547 107.387 108.800 0.223 0.000 2.985 100 G HA2 0.512 4.473 3.960 0.002 0.000 0.209 100 G HA3 0.512 4.473 3.960 0.002 0.000 0.209 100 G C 0.900 175.918 174.900 0.196 0.000 1.165 100 G CA 0.852 46.081 45.100 0.214 0.000 0.776 100 G HN 1.944 nan 8.290 nan 0.000 0.541 101 G N -1.301 107.585 108.800 0.144 0.000 2.719 101 G HA2 0.099 4.060 3.960 0.002 0.000 0.686 101 G HA3 0.099 4.060 3.960 0.002 0.000 0.686 101 G C -0.573 174.321 174.900 -0.010 0.000 1.201 101 G CA -0.379 44.638 45.100 -0.138 0.000 0.768 101 G HN 0.539 nan 8.290 nan 0.000 0.629 102 T N 2.397 116.966 114.554 0.025 0.000 2.809 102 T HA 0.543 4.894 4.350 0.002 0.000 0.284 102 T C 0.189 174.951 174.700 0.103 0.000 0.992 102 T CA -0.541 61.619 62.100 0.100 0.000 0.957 102 T CB 1.518 70.489 68.868 0.171 0.000 0.942 102 T HN 0.693 nan 8.240 nan 0.000 0.439 103 K N 4.369 124.813 120.400 0.073 0.000 2.213 103 K HA 0.512 4.833 4.320 0.002 0.000 0.270 103 K C -0.733 175.941 176.600 0.124 0.000 1.002 103 K CA -0.679 55.658 56.287 0.083 0.000 0.868 103 K CB 0.714 33.242 32.500 0.048 0.000 1.093 103 K HN 0.521 nan 8.250 nan 0.000 0.454 104 L N 3.924 125.247 121.223 0.167 0.000 2.292 104 L HA 0.333 4.674 4.340 0.002 0.000 0.284 104 L C -0.324 176.625 176.870 0.132 0.000 1.065 104 L CA -0.397 54.534 54.840 0.151 0.000 0.806 104 L CB 1.405 43.580 42.059 0.192 0.000 1.175 104 L HN 0.706 nan 8.230 nan 0.000 0.431 105 E N 2.200 122.479 120.200 0.131 0.000 2.288 105 E HA 0.461 4.812 4.350 0.002 0.000 0.268 105 E C -1.300 175.375 176.600 0.125 0.000 0.885 105 E CA -0.825 55.667 56.400 0.154 0.000 0.767 105 E CB 2.946 32.795 29.700 0.249 0.000 1.220 105 E HN 0.259 nan 8.360 nan 0.000 0.427 106 L N 2.261 123.534 121.223 0.082 0.000 2.326 106 L HA 0.285 4.626 4.340 0.002 0.000 0.278 106 L C -0.247 176.617 176.870 -0.010 0.000 1.092 106 L CA 0.002 54.855 54.840 0.021 0.000 0.810 106 L CB 0.660 42.702 42.059 -0.028 0.000 1.153 106 L HN 0.378 nan 8.230 nan 0.000 0.439 107 K N 4.932 125.315 120.400 -0.028 0.000 2.298 107 K HA 0.392 4.713 4.320 0.002 0.000 0.280 107 K C -0.464 175.979 176.600 -0.263 0.000 1.032 107 K CA -0.294 55.937 56.287 -0.095 0.000 0.958 107 K CB 0.511 33.006 32.500 -0.008 0.000 0.978 107 K HN 0.807 nan 8.250 nan 0.000 0.472 108 R N 1.515 121.688 120.500 -0.546 0.000 2.846 108 R HA 0.600 4.941 4.340 0.002 0.000 0.263 108 R C -1.353 174.758 176.300 -0.315 0.000 1.080 108 R CA -1.077 54.778 56.100 -0.408 0.000 0.961 108 R CB 0.699 30.730 30.300 -0.449 0.000 1.231 108 R HN 0.447 nan 8.270 nan 0.000 0.465 109 A N 1.056 123.800 122.820 -0.126 0.000 2.462 109 A HA 0.197 4.518 4.320 0.002 0.000 0.243 109 A C -0.503 177.160 177.584 0.131 0.000 1.076 109 A CA -0.281 51.764 52.037 0.014 0.000 0.773 109 A CB -0.107 18.907 19.000 0.023 0.000 1.010 109 A HN 0.674 nan 8.150 nan 0.000 0.493 110 D N 0.458 121.005 120.400 0.246 0.000 2.478 110 D HA 0.387 5.028 4.640 0.002 0.000 0.234 110 D C 0.156 176.628 176.300 0.287 0.000 1.154 110 D CA 1.549 55.766 54.000 0.361 0.000 0.874 110 D CB 0.802 41.757 40.800 0.259 0.000 1.198 110 D HN 0.751 nan 8.370 nan 0.000 0.455 111 A N 0.800 123.838 122.820 0.364 0.000 2.427 111 A HA 0.649 4.970 4.320 0.002 0.000 0.298 111 A C -0.522 177.212 177.584 0.250 0.000 1.036 111 A CA -0.662 51.529 52.037 0.258 0.000 0.701 111 A CB 1.550 20.686 19.000 0.227 0.000 1.250 111 A HN 0.544 nan 8.150 nan 0.000 0.412 112 A N 3.493 126.404 122.820 0.152 0.000 2.322 112 A HA 0.792 5.113 4.320 0.002 0.000 0.269 112 A C -2.335 175.267 177.584 0.029 0.000 1.094 112 A CA -1.452 50.616 52.037 0.051 0.000 0.807 112 A CB -0.226 18.811 19.000 0.062 0.000 1.047 112 A HN 0.596 nan 8.150 nan 0.000 0.487 113 P HA 0.197 nan 4.420 nan 0.000 0.275 113 P C -0.510 176.818 177.300 0.048 0.000 1.228 113 P CA 0.060 63.191 63.100 0.052 0.000 0.786 113 P CB 0.533 32.190 31.700 -0.072 0.000 0.927 114 T N 1.931 116.538 114.554 0.088 0.000 2.728 114 T HA 0.286 4.637 4.350 0.002 0.000 0.296 114 T C 0.258 175.006 174.700 0.081 0.000 0.940 114 T CA -0.276 61.866 62.100 0.070 0.000 1.013 114 T CB 0.148 69.062 68.868 0.077 0.000 0.912 114 T HN 0.084 nan 8.240 nan 0.000 0.484 115 V N 3.463 123.403 119.914 0.043 0.000 2.472 115 V HA 0.579 4.700 4.120 0.002 0.000 0.290 115 V C 0.188 176.300 176.094 0.031 0.000 1.037 115 V CA -0.611 61.711 62.300 0.036 0.000 0.908 115 V CB 1.866 33.670 31.823 -0.031 0.000 0.985 115 V HN 0.900 nan 8.190 nan 0.000 0.454 116 S N 4.335 120.072 115.700 0.061 0.000 2.538 116 S HA 0.697 5.168 4.470 0.002 0.000 0.288 116 S C -0.719 173.769 174.600 -0.185 0.000 1.108 116 S CA -0.390 57.776 58.200 -0.058 0.000 0.971 116 S CB 1.794 65.071 63.200 0.129 0.000 1.041 116 S HN 0.671 nan 8.310 nan 0.000 0.483 117 I N 2.589 122.933 120.570 -0.377 0.000 2.569 117 I HA 0.677 4.848 4.170 0.002 0.000 0.296 117 I C -1.935 173.856 176.117 -0.544 0.000 1.028 117 I CA -1.074 60.102 61.300 -0.205 0.000 1.082 117 I CB 1.120 39.166 38.000 0.077 0.000 1.264 117 I HN 0.576 nan 8.210 nan 0.000 0.429 118 F N 7.368 127.301 119.950 -0.028 0.000 2.562 118 F HA 0.507 5.035 4.527 0.002 0.000 0.319 118 F C -2.224 173.424 175.800 -0.253 0.000 1.154 118 F CA -1.905 56.000 58.000 -0.160 0.000 0.931 118 F CB 1.585 40.501 39.000 -0.141 0.000 1.198 118 F HN 0.240 nan 8.300 nan 0.000 0.444 119 P HA 0.183 nan 4.420 nan 0.000 0.272 119 P C -2.663 174.495 177.300 -0.237 0.000 1.240 119 P CA -1.457 61.354 63.100 -0.482 0.000 0.791 119 P CB 0.064 31.263 31.700 -0.835 0.000 0.978 120 P HA -0.014 nan 4.420 nan 0.000 0.264 120 P C 0.375 177.554 177.300 -0.202 0.000 1.183 120 P CA 0.485 63.394 63.100 -0.320 0.000 0.763 120 P CB 0.100 31.468 31.700 -0.553 0.000 0.807 121 S N 1.919 117.530 115.700 -0.149 0.000 2.576 121 S HA 0.091 4.562 4.470 0.002 0.000 0.276 121 S C 1.515 176.060 174.600 -0.093 0.000 1.339 121 S CA 0.230 58.370 58.200 -0.099 0.000 1.039 121 S CB 0.186 63.334 63.200 -0.086 0.000 0.902 121 S HN 0.440 nan 8.310 nan 0.000 0.516 122 S N 3.065 118.730 115.700 -0.059 0.000 2.383 122 S HA -0.176 4.295 4.470 0.002 0.000 0.229 122 S C 1.443 176.018 174.600 -0.042 0.000 1.030 122 S CA 1.422 59.597 58.200 -0.041 0.000 1.002 122 S CB -0.832 62.356 63.200 -0.020 0.000 0.829 122 S HN 0.882 nan 8.310 nan 0.000 0.467 123 E N 1.166 121.340 120.200 -0.044 0.000 2.118 123 E HA -0.224 4.127 4.350 0.002 0.000 0.195 123 E C 2.312 178.882 176.600 -0.049 0.000 0.992 123 E CA 1.309 57.685 56.400 -0.040 0.000 0.804 123 E CB -0.213 29.463 29.700 -0.039 0.000 0.741 123 E HN 0.731 nan 8.360 nan 0.000 0.458 124 Q N 0.299 120.058 119.800 -0.069 0.000 2.172 124 Q HA -0.129 4.212 4.340 0.002 0.000 0.200 124 Q C 2.060 178.013 176.000 -0.078 0.000 0.964 124 Q CA 0.457 56.212 55.803 -0.080 0.000 0.855 124 Q CB 0.186 28.857 28.738 -0.111 0.000 0.918 124 Q HN 0.223 nan 8.270 nan 0.000 0.444 125 L N 0.656 121.833 121.223 -0.077 0.000 2.127 125 L HA -0.162 4.179 4.340 0.002 0.000 0.211 125 L C 2.119 178.971 176.870 -0.031 0.000 1.089 125 L CA 1.762 56.566 54.840 -0.059 0.000 0.757 125 L CB -1.328 40.708 42.059 -0.039 0.000 0.899 125 L HN 0.312 nan 8.230 nan 0.000 0.434 126 T N -0.555 113.983 114.554 -0.028 0.000 2.833 126 T HA -0.119 4.232 4.350 0.002 0.000 0.269 126 T C 1.917 176.606 174.700 -0.020 0.000 1.054 126 T CA 1.379 63.468 62.100 -0.018 0.000 1.135 126 T CB -0.117 68.740 68.868 -0.018 0.000 0.869 126 T HN 0.562 nan 8.240 nan 0.000 0.466 127 S N 0.548 116.231 115.700 -0.029 0.000 2.555 127 S HA 0.233 4.704 4.470 0.002 0.000 0.230 127 S C 1.833 176.420 174.600 -0.022 0.000 0.978 127 S CA 0.685 58.870 58.200 -0.026 0.000 0.934 127 S CB -0.493 62.686 63.200 -0.035 0.000 0.766 127 S HN 0.734 nan 8.310 nan 0.000 0.533 128 G N -0.362 108.426 108.800 -0.020 0.000 2.141 128 G HA2 0.020 3.981 3.960 0.002 0.000 0.242 128 G HA3 0.020 3.981 3.960 0.002 0.000 0.242 128 G C 0.230 175.119 174.900 -0.018 0.000 0.982 128 G CA -0.200 44.893 45.100 -0.010 0.000 0.662 128 G HN 1.220 nan 8.290 nan 0.000 0.527 129 G N -1.277 107.498 108.800 -0.041 0.000 2.605 129 G HA2 0.964 4.925 3.960 0.002 0.000 0.296 129 G HA3 0.964 4.925 3.960 0.002 0.000 0.296 129 G C -0.640 174.190 174.900 -0.117 0.000 1.304 129 G CA -0.044 45.019 45.100 -0.062 0.000 0.941 129 G HN 1.706 nan 8.290 nan 0.000 0.475 130 A N 0.320 123.045 122.820 -0.160 0.000 2.442 130 A HA 0.752 5.073 4.320 0.002 0.000 0.284 130 A C -0.431 176.980 177.584 -0.288 0.000 1.058 130 A CA -0.468 51.385 52.037 -0.307 0.000 0.738 130 A CB 1.450 20.165 19.000 -0.475 0.000 1.242 130 A HN 0.837 nan 8.150 nan 0.000 0.421 131 S N 0.916 116.448 115.700 -0.281 0.000 2.454 131 S HA 0.625 5.096 4.470 0.002 0.000 0.306 131 S C -0.247 174.196 174.600 -0.261 0.000 1.100 131 S CA -0.526 57.526 58.200 -0.246 0.000 1.087 131 S CB 1.537 64.629 63.200 -0.180 0.000 1.019 131 S HN 0.662 nan 8.310 nan 0.000 0.480 132 V N 3.608 123.357 119.914 -0.276 0.000 2.435 132 V HA 0.537 4.658 4.120 0.002 0.000 0.290 132 V C -0.317 175.741 176.094 -0.060 0.000 1.030 132 V CA -0.629 61.581 62.300 -0.150 0.000 0.881 132 V CB 1.571 33.308 31.823 -0.144 0.000 0.983 132 V HN 0.668 nan 8.190 nan 0.000 0.445 133 V N 3.571 123.550 119.914 0.108 0.000 2.555 133 V HA 0.458 4.579 4.120 0.002 0.000 0.302 133 V C -0.364 175.845 176.094 0.192 0.000 1.038 133 V CA -0.505 61.834 62.300 0.065 0.000 0.887 133 V CB 1.876 33.555 31.823 -0.241 0.000 0.991 133 V HN 1.009 nan 8.190 nan 0.000 0.434 134 C N 6.118 125.519 119.300 0.168 0.000 2.340 134 C HA 0.735 5.196 4.460 0.002 0.000 0.323 134 C C -0.766 174.191 174.990 -0.056 0.000 1.260 134 C CA -0.651 58.383 59.018 0.025 0.000 1.464 134 C CB -0.139 27.536 27.740 -0.109 0.000 2.156 134 C HN 0.670 nan 8.230 nan 0.000 0.476 135 F N 6.495 126.559 119.950 0.190 0.000 2.410 135 F HA 0.570 5.098 4.527 0.001 0.000 0.349 135 F C 0.258 176.115 175.800 0.094 0.000 1.117 135 F CA -0.939 57.149 58.000 0.147 0.000 1.104 135 F CB 1.149 40.268 39.000 0.198 0.000 1.122 135 F HN 0.265 nan 8.300 nan 0.000 0.483 136 L N 4.440 125.837 121.223 0.290 0.000 2.337 136 L HA 0.418 4.759 4.340 0.002 0.000 0.269 136 L C -0.638 176.453 176.870 0.367 0.000 1.018 136 L CA -0.238 54.730 54.840 0.213 0.000 0.876 136 L CB 0.573 42.674 42.059 0.071 0.000 1.236 136 L HN 0.642 nan 8.230 nan 0.000 0.436 137 N N 3.436 122.309 118.700 0.288 0.000 2.417 137 N HA 0.339 5.080 4.740 0.002 0.000 0.300 137 N C -0.117 175.513 175.510 0.200 0.000 1.102 137 N CA -0.792 52.386 53.050 0.214 0.000 0.886 137 N CB 1.170 39.724 38.487 0.111 0.000 1.203 137 N HN 0.457 nan 8.380 nan 0.000 0.496 138 N N 0.996 119.739 118.700 0.072 0.000 2.738 138 N HA -0.183 4.558 4.740 0.002 0.000 0.249 138 N C -1.221 174.359 175.510 0.117 0.000 1.047 138 N CA 0.826 53.896 53.050 0.033 0.000 0.707 138 N CB -1.211 37.301 38.487 0.042 0.000 0.937 138 N HN 0.391 nan 8.380 nan 0.000 0.545 139 F N -0.998 119.016 119.950 0.107 0.000 2.497 139 F HA 0.810 5.338 4.527 0.002 0.000 0.331 139 F C -0.270 175.707 175.800 0.295 0.000 1.060 139 F CA -1.275 56.770 58.000 0.074 0.000 0.989 139 F CB 1.032 39.922 39.000 -0.184 0.000 1.245 139 F HN 0.019 nan 8.300 nan 0.000 0.486 140 Y N 1.069 121.660 120.300 0.486 0.000 2.436 140 Y HA 0.477 5.028 4.550 0.001 0.000 0.327 140 Y C -3.046 173.170 175.900 0.526 0.000 1.138 140 Y CA -2.347 56.034 58.100 0.468 0.000 1.042 140 Y CB 2.244 40.866 38.460 0.270 0.000 1.302 140 Y HN 0.418 nan 8.280 nan 0.000 0.439 141 P HA 0.136 nan 4.420 nan 0.000 0.274 141 P C 0.010 177.245 177.300 -0.109 0.000 1.264 141 P CA -0.033 62.627 63.100 -0.733 0.000 0.795 141 P CB 0.819 32.227 31.700 -0.487 0.000 1.064 142 K N 0.042 120.200 120.400 -0.404 0.000 2.155 142 K HA -0.077 4.244 4.320 0.002 0.000 0.203 142 K C -0.443 176.193 176.600 0.060 0.000 1.052 142 K CA 0.926 57.004 56.287 -0.348 0.000 0.948 142 K CB -0.603 31.271 32.500 -1.044 0.000 0.728 142 K HN 0.428 nan 8.250 nan 0.000 0.448 143 D N 1.248 121.614 120.400 -0.056 0.000 2.434 143 D HA 0.139 4.780 4.640 0.002 0.000 0.252 143 D C -0.367 175.962 176.300 0.048 0.000 1.185 143 D CA 0.580 54.562 54.000 -0.028 0.000 0.886 143 D CB 0.842 41.588 40.800 -0.091 0.000 1.148 143 D HN 0.198 nan 8.370 nan 0.000 0.483 144 I N 1.619 122.230 120.570 0.068 0.000 2.918 144 I HA 0.313 4.484 4.170 0.002 0.000 0.301 144 I C -1.826 174.320 176.117 0.047 0.000 1.312 144 I CA -0.888 60.417 61.300 0.008 0.000 1.007 144 I CB 2.064 39.918 38.000 -0.242 0.000 1.281 144 I HN 0.304 nan 8.210 nan 0.000 0.440 145 N N 5.632 124.332 118.700 -0.001 0.000 2.296 145 N HA 0.577 5.318 4.740 0.002 0.000 0.294 145 N C -2.136 173.355 175.510 -0.031 0.000 1.033 145 N CA -0.345 52.717 53.050 0.019 0.000 0.839 145 N CB 2.303 40.794 38.487 0.006 0.000 1.395 145 N HN 0.293 nan 8.380 nan 0.000 0.479 146 V N 3.236 123.136 119.914 -0.022 0.000 2.444 146 V HA 0.453 4.574 4.120 0.002 0.000 0.294 146 V C -0.157 175.887 176.094 -0.083 0.000 1.022 146 V CA -0.736 61.501 62.300 -0.105 0.000 0.850 146 V CB 1.445 33.188 31.823 -0.133 0.000 0.992 146 V HN 0.588 nan 8.190 nan 0.000 0.426 147 K N 3.435 123.754 120.400 -0.135 0.000 2.221 147 K HA 0.501 4.822 4.320 0.002 0.000 0.258 147 K C -1.461 175.048 176.600 -0.151 0.000 0.944 147 K CA -0.467 55.781 56.287 -0.065 0.000 0.823 147 K CB 1.967 34.445 32.500 -0.036 0.000 1.113 147 K HN 0.571 nan 8.250 nan 0.000 0.431 148 W N 2.132 123.425 121.300 -0.011 0.000 2.469 148 W HA 0.353 5.014 4.660 0.002 0.000 0.320 148 W C -0.126 176.374 176.519 -0.032 0.000 1.086 148 W CA -0.445 56.895 57.345 -0.009 0.000 1.211 148 W CB 1.314 30.780 29.460 0.009 0.000 1.298 148 W HN 0.203 nan 8.180 nan 0.000 0.525 149 K N 3.127 123.648 120.400 0.202 0.000 2.324 149 K HA 0.584 4.905 4.320 0.002 0.000 0.253 149 K C -1.047 175.546 176.600 -0.013 0.000 0.932 149 K CA -0.444 55.876 56.287 0.055 0.000 0.799 149 K CB 1.616 34.106 32.500 -0.017 0.000 1.154 149 K HN 0.340 nan 8.250 nan 0.000 0.425 150 I N 2.902 123.386 120.570 -0.144 0.000 2.382 150 I HA 0.182 4.353 4.170 0.002 0.000 0.286 150 I C -0.611 175.303 176.117 -0.338 0.000 1.002 150 I CA -0.531 60.532 61.300 -0.395 0.000 1.135 150 I CB 1.643 39.350 38.000 -0.490 0.000 1.288 150 I HN 0.655 nan 8.210 nan 0.000 0.448 151 D N 5.566 125.766 120.400 -0.333 0.000 2.689 151 D HA -0.193 4.448 4.640 0.002 0.000 0.237 151 D C 1.227 177.457 176.300 -0.118 0.000 1.148 151 D CA 1.630 55.522 54.000 -0.180 0.000 0.656 151 D CB -0.845 39.908 40.800 -0.077 0.000 1.050 151 D HN 1.129 nan 8.370 nan 0.000 0.426 152 G N -0.857 107.874 108.800 -0.116 0.000 2.220 152 G HA2 -0.346 3.615 3.960 0.002 0.000 0.269 152 G HA3 -0.346 3.615 3.960 0.002 0.000 0.269 152 G C 0.388 175.252 174.900 -0.061 0.000 0.977 152 G CA 1.037 46.092 45.100 -0.075 0.000 0.634 152 G HN 1.104 nan 8.290 nan 0.000 0.539 153 S N 0.190 115.847 115.700 -0.072 0.000 2.541 153 S HA 0.575 5.046 4.470 0.002 0.000 0.283 153 S C 0.180 174.757 174.600 -0.038 0.000 1.196 153 S CA -0.285 57.886 58.200 -0.050 0.000 1.062 153 S CB 1.181 64.350 63.200 -0.051 0.000 1.009 153 S HN 0.364 nan 8.310 nan 0.000 0.502 154 E N 1.777 121.970 120.200 -0.012 0.000 2.360 154 E HA 0.234 4.585 4.350 0.002 0.000 0.269 154 E C -0.328 176.284 176.600 0.021 0.000 1.022 154 E CA -0.220 56.190 56.400 0.017 0.000 0.887 154 E CB 0.610 30.323 29.700 0.021 0.000 0.990 154 E HN 0.386 nan 8.360 nan 0.000 0.426 155 R N 2.152 122.685 120.500 0.056 0.000 2.439 155 R HA 0.098 4.439 4.340 0.002 0.000 0.310 155 R C 0.211 176.554 176.300 0.072 0.000 0.955 155 R CA -0.114 56.009 56.100 0.039 0.000 0.853 155 R CB 0.729 31.036 30.300 0.011 0.000 1.171 155 R HN 0.468 nan 8.270 nan 0.000 0.449 156 Q N 1.641 121.470 119.800 0.048 0.000 2.349 156 Q HA 0.171 4.512 4.340 0.002 0.000 0.209 156 Q C -0.141 175.882 176.000 0.038 0.000 0.920 156 Q CA 0.363 56.202 55.803 0.059 0.000 0.901 156 Q CB 0.355 29.122 28.738 0.048 0.000 1.021 156 Q HN 0.575 nan 8.270 nan 0.000 0.519 157 N N 0.080 118.789 118.700 0.015 0.000 2.503 157 N HA 0.126 4.867 4.740 0.002 0.000 0.267 157 N C 0.586 176.079 175.510 -0.027 0.000 1.214 157 N CA 1.054 54.104 53.050 0.001 0.000 0.959 157 N CB 0.983 39.470 38.487 0.000 0.000 1.142 157 N HN 0.343 nan 8.380 nan 0.000 0.455 158 G N 0.252 109.033 108.800 -0.031 0.000 2.148 158 G HA2 -0.237 3.724 3.960 0.002 0.000 0.254 158 G HA3 -0.237 3.724 3.960 0.002 0.000 0.254 158 G C -0.131 174.709 174.900 -0.099 0.000 0.981 158 G CA 0.059 45.121 45.100 -0.064 0.000 0.670 158 G HN 0.434 nan 8.290 nan 0.000 0.528 159 V N 0.660 120.538 119.914 -0.059 0.000 2.481 159 V HA 0.764 4.885 4.120 0.002 0.000 0.286 159 V C 0.373 176.467 176.094 -0.001 0.000 1.042 159 V CA -0.430 61.843 62.300 -0.046 0.000 0.928 159 V CB 1.849 33.706 31.823 0.056 0.000 0.986 159 V HN 0.596 nan 8.190 nan 0.000 0.462 160 L N 5.029 126.249 121.223 -0.005 0.000 2.439 160 L HA 0.667 5.009 4.340 0.002 0.000 0.270 160 L C -0.855 176.002 176.870 -0.022 0.000 0.972 160 L CA -0.200 54.642 54.840 0.003 0.000 0.836 160 L CB 1.698 43.751 42.059 -0.009 0.000 1.255 160 L HN 0.560 nan 8.230 nan 0.000 0.404 161 N N 2.524 121.183 118.700 -0.068 0.000 2.370 161 N HA 0.612 5.353 4.740 0.002 0.000 0.303 161 N C -1.405 173.925 175.510 -0.301 0.000 1.103 161 N CA -0.492 52.376 53.050 -0.305 0.000 0.848 161 N CB 2.174 40.297 38.487 -0.606 0.000 1.235 161 N HN 0.550 nan 8.380 nan 0.000 0.496 162 S N 0.536 116.004 115.700 -0.387 0.000 2.536 162 S HA 0.617 5.088 4.470 0.002 0.000 0.271 162 S C -1.815 172.739 174.600 -0.077 0.000 1.134 162 S CA -0.738 57.434 58.200 -0.048 0.000 0.897 162 S CB 0.734 63.965 63.200 0.052 0.000 1.094 162 S HN 0.417 nan 8.310 nan 0.000 0.473 163 W N 2.802 124.181 121.300 0.132 0.000 2.689 163 W HA 0.387 5.048 4.660 0.002 0.000 0.340 163 W C 0.363 176.957 176.519 0.124 0.000 1.060 163 W CA -0.817 56.620 57.345 0.152 0.000 1.218 163 W CB 1.783 31.335 29.460 0.153 0.000 1.410 163 W HN 0.782 nan 8.180 nan 0.000 0.528 164 T N -1.244 113.501 114.554 0.318 0.000 2.874 164 T HA 0.222 4.573 4.350 0.002 0.000 0.281 164 T C 0.015 174.851 174.700 0.226 0.000 0.994 164 T CA -0.615 61.602 62.100 0.195 0.000 1.015 164 T CB 1.642 70.564 68.868 0.090 0.000 1.028 164 T HN 0.162 nan 8.240 nan 0.000 0.523 165 D N 0.329 120.809 120.400 0.134 0.000 2.411 165 D HA 0.132 4.773 4.640 0.002 0.000 0.251 165 D C 0.344 176.612 176.300 -0.052 0.000 1.201 165 D CA -0.358 53.715 54.000 0.121 0.000 0.996 165 D CB 0.522 41.364 40.800 0.070 0.000 1.101 165 D HN 0.693 nan 8.370 nan 0.000 0.504 166 Q N 0.829 120.511 119.800 -0.197 0.000 2.286 166 Q HA -0.068 4.273 4.340 0.002 0.000 0.290 166 Q C -0.335 175.489 176.000 -0.293 0.000 1.049 166 Q CA 0.139 55.606 55.803 -0.560 0.000 0.923 166 Q CB 0.496 28.980 28.738 -0.424 0.000 1.183 166 Q HN 0.235 nan 8.270 nan 0.000 0.383 167 D N 1.984 122.202 120.400 -0.305 0.000 2.401 167 D HA -0.038 4.603 4.640 0.002 0.000 0.254 167 D C 0.517 176.738 176.300 -0.132 0.000 1.192 167 D CA 0.227 54.124 54.000 -0.172 0.000 0.885 167 D CB 0.919 41.625 40.800 -0.157 0.000 1.147 167 D HN 0.701 nan 8.370 nan 0.000 0.478 168 S N 3.721 119.368 115.700 -0.088 0.000 2.507 168 S HA -0.139 4.332 4.470 0.002 0.000 0.235 168 S C 1.570 176.136 174.600 -0.057 0.000 0.988 168 S CA 0.332 58.494 58.200 -0.064 0.000 0.944 168 S CB 0.253 63.428 63.200 -0.042 0.000 0.762 168 S HN 0.521 nan 8.310 nan 0.000 0.526 169 K N 2.201 122.565 120.400 -0.061 0.000 2.211 169 K HA -0.072 4.249 4.320 0.002 0.000 0.201 169 K C 0.336 176.902 176.600 -0.057 0.000 1.052 169 K CA 1.694 57.950 56.287 -0.051 0.000 0.973 169 K CB 0.017 32.490 32.500 -0.045 0.000 0.766 169 K HN 0.555 nan 8.250 nan 0.000 0.466 170 D N -1.667 118.689 120.400 -0.074 0.000 2.563 170 D HA 0.072 4.713 4.640 0.002 0.000 0.256 170 D C -0.451 175.788 176.300 -0.102 0.000 1.400 170 D CA -0.064 53.892 54.000 -0.074 0.000 0.800 170 D CB 0.139 40.907 40.800 -0.054 0.000 1.145 170 D HN -0.004 nan 8.370 nan 0.000 0.501 171 S N -0.922 114.700 115.700 -0.131 0.000 3.521 171 S HA -0.172 4.299 4.470 0.002 0.000 0.328 171 S C 0.403 174.894 174.600 -0.182 0.000 1.165 171 S CA 1.264 59.359 58.200 -0.175 0.000 0.941 171 S CB -2.049 61.041 63.200 -0.184 0.000 0.951 171 S HN 0.640 nan 8.310 nan 0.000 0.539 172 T N -0.307 114.140 114.554 -0.178 0.000 2.936 172 T HA 0.698 5.049 4.350 0.002 0.000 0.282 172 T C -0.495 173.990 174.700 -0.359 0.000 1.003 172 T CA -0.299 61.739 62.100 -0.103 0.000 1.005 172 T CB 0.555 69.397 68.868 -0.043 0.000 1.097 172 T HN 0.204 nan 8.240 nan 0.000 0.532 173 Y N 0.048 120.157 120.300 -0.317 0.000 2.549 173 Y HA 0.629 5.179 4.550 0.002 0.000 0.339 173 Y C 0.547 176.001 175.900 -0.744 0.000 1.053 173 Y CA -0.598 57.198 58.100 -0.506 0.000 1.105 173 Y CB 2.175 40.258 38.460 -0.628 0.000 1.258 173 Y HN 0.507 nan 8.280 nan 0.000 0.478 174 S N 2.168 117.750 115.700 -0.197 0.000 2.627 174 S HA 0.717 5.188 4.470 0.002 0.000 0.283 174 S C -1.401 173.332 174.600 0.222 0.000 1.127 174 S CA -0.907 57.288 58.200 -0.008 0.000 0.863 174 S CB 2.083 65.297 63.200 0.023 0.000 1.121 174 S HN 0.641 nan 8.310 nan 0.000 0.479 175 M N 1.775 121.562 119.600 0.312 0.000 2.470 175 M HA 0.580 5.061 4.480 0.002 0.000 0.285 175 M C -1.698 174.683 176.300 0.135 0.000 1.213 175 M CA -0.301 55.080 55.300 0.135 0.000 0.901 175 M CB 2.130 34.798 32.600 0.113 0.000 1.718 175 M HN 0.635 nan 8.290 nan 0.000 0.469 176 S N 1.767 117.485 115.700 0.029 0.000 2.502 176 S HA 0.703 5.174 4.470 0.002 0.000 0.304 176 S C -1.490 173.087 174.600 -0.037 0.000 1.097 176 S CA -0.426 57.856 58.200 0.136 0.000 1.045 176 S CB 1.797 65.141 63.200 0.240 0.000 1.019 176 S HN 0.699 nan 8.310 nan 0.000 0.481 177 S N 3.077 118.796 115.700 0.033 0.000 2.605 177 S HA 0.686 5.157 4.470 0.002 0.000 0.308 177 S C -0.983 173.765 174.600 0.246 0.000 1.113 177 S CA -0.361 57.917 58.200 0.130 0.000 1.049 177 S CB 1.195 64.518 63.200 0.205 0.000 1.001 177 S HN 0.740 nan 8.310 nan 0.000 0.480 178 T N 5.245 119.862 114.554 0.104 0.000 2.829 178 T HA 0.471 4.822 4.350 0.002 0.000 0.280 178 T C -1.056 173.510 174.700 -0.224 0.000 0.999 178 T CA -0.507 61.567 62.100 -0.043 0.000 0.983 178 T CB 1.101 69.926 68.868 -0.071 0.000 0.968 178 T HN 0.593 nan 8.240 nan 0.000 0.446 179 L N 3.520 124.438 121.223 -0.508 0.000 2.294 179 L HA 0.498 4.839 4.340 0.002 0.000 0.283 179 L C -0.560 176.081 176.870 -0.382 0.000 1.015 179 L CA -0.384 54.060 54.840 -0.661 0.000 0.831 179 L CB 1.182 42.447 42.059 -1.323 0.000 1.217 179 L HN 0.651 nan 8.230 nan 0.000 0.420 180 T N 5.557 119.965 114.554 -0.243 0.000 2.824 180 T HA 0.695 5.046 4.350 0.002 0.000 0.280 180 T C -0.380 174.249 174.700 -0.120 0.000 0.995 180 T CA -0.314 61.683 62.100 -0.170 0.000 1.009 180 T CB 1.574 70.369 68.868 -0.122 0.000 0.955 180 T HN 0.324 nan 8.240 nan 0.000 0.452 181 L N 1.559 122.728 121.223 -0.089 0.000 2.341 181 L HA 0.644 4.985 4.340 0.002 0.000 0.254 181 L C 0.720 177.586 176.870 -0.006 0.000 1.040 181 L CA -1.210 53.619 54.840 -0.018 0.000 0.837 181 L CB 1.138 43.231 42.059 0.057 0.000 1.425 181 L HN 0.662 nan 8.230 nan 0.000 0.414 182 T N -3.173 111.398 114.554 0.029 0.000 2.898 182 T HA 0.173 4.524 4.350 0.002 0.000 0.301 182 T C 0.917 175.660 174.700 0.071 0.000 1.049 182 T CA -0.440 61.679 62.100 0.032 0.000 1.095 182 T CB 0.933 69.823 68.868 0.037 0.000 0.976 182 T HN 0.733 nan 8.240 nan 0.000 0.539 183 K N 0.804 121.238 120.400 0.057 0.000 2.074 183 K HA -0.250 4.071 4.320 0.002 0.000 0.209 183 K C 1.834 178.530 176.600 0.159 0.000 1.048 183 K CA 1.876 58.228 56.287 0.107 0.000 0.926 183 K CB -0.315 32.222 32.500 0.062 0.000 0.713 183 K HN 0.780 nan 8.250 nan 0.000 0.444 184 D N 0.560 121.021 120.400 0.103 0.000 2.127 184 D HA -0.238 4.403 4.640 0.002 0.000 0.190 184 D C 1.800 178.165 176.300 0.108 0.000 1.000 184 D CA 1.592 55.642 54.000 0.084 0.000 0.839 184 D CB 0.070 40.904 40.800 0.057 0.000 0.955 184 D HN 0.407 nan 8.370 nan 0.000 0.446 185 E N -1.103 119.182 120.200 0.142 0.000 2.152 185 E HA -0.185 4.166 4.350 0.002 0.000 0.192 185 E C 2.128 178.919 176.600 0.319 0.000 0.983 185 E CA 0.306 56.828 56.400 0.202 0.000 0.818 185 E CB -0.157 29.660 29.700 0.196 0.000 0.758 185 E HN 0.332 nan 8.360 nan 0.000 0.467 186 Y N 1.566 121.977 120.300 0.185 0.000 2.165 186 Y HA -0.206 4.345 4.550 0.002 0.000 0.286 186 Y C 1.893 177.944 175.900 0.251 0.000 1.155 186 Y CA 2.043 60.281 58.100 0.230 0.000 1.164 186 Y CB -0.059 38.436 38.460 0.057 0.000 0.978 186 Y HN 0.032 nan 8.280 nan 0.000 0.513 187 E N 0.010 120.263 120.200 0.089 0.000 2.274 187 E HA -0.146 4.205 4.350 0.002 0.000 0.194 187 E C 1.518 178.080 176.600 -0.064 0.000 0.996 187 E CA 0.814 57.204 56.400 -0.015 0.000 0.840 187 E CB -0.034 29.706 29.700 0.066 0.000 0.772 187 E HN 0.596 nan 8.360 nan 0.000 0.491 188 R N -0.316 120.137 120.500 -0.078 0.000 2.426 188 R HA 0.153 4.494 4.340 0.002 0.000 0.263 188 R C -0.198 175.801 176.300 -0.502 0.000 0.961 188 R CA -0.018 55.935 56.100 -0.246 0.000 1.086 188 R CB 0.130 30.270 30.300 -0.266 0.000 1.186 188 R HN 0.075 nan 8.270 nan 0.000 0.537 189 H N -0.036 118.977 119.070 -0.095 0.000 2.821 189 H HA 0.184 4.741 4.556 0.002 0.000 0.373 189 H C -0.382 174.833 175.328 -0.188 0.000 1.165 189 H CA -0.811 55.134 56.048 -0.173 0.000 1.154 189 H CB 2.241 31.836 29.762 -0.279 0.000 1.765 189 H HN 0.041 nan 8.280 nan 0.000 0.549 190 N N 0.509 119.151 118.700 -0.096 0.000 2.407 190 N HA -0.026 4.715 4.740 0.002 0.000 0.182 190 N C -0.470 174.934 175.510 -0.176 0.000 1.079 190 N CA 0.251 53.250 53.050 -0.085 0.000 0.882 190 N CB 0.810 39.261 38.487 -0.060 0.000 1.106 190 N HN 0.203 nan 8.380 nan 0.000 0.461 191 S N 0.114 115.576 115.700 -0.397 0.000 2.519 191 S HA 0.458 4.929 4.470 0.002 0.000 0.309 191 S C -1.740 172.441 174.600 -0.698 0.000 1.100 191 S CA -0.419 57.535 58.200 -0.411 0.000 1.059 191 S CB 0.620 63.668 63.200 -0.253 0.000 1.008 191 S HN 0.177 nan 8.310 nan 0.000 0.478 192 Y N 1.773 121.756 120.300 -0.528 0.000 2.331 192 Y HA 0.448 4.999 4.550 0.001 0.000 0.334 192 Y C 0.529 176.323 175.900 -0.178 0.000 0.960 192 Y CA -0.597 57.288 58.100 -0.358 0.000 1.130 192 Y CB 2.057 40.179 38.460 -0.562 0.000 1.164 192 Y HN 0.393 nan 8.280 nan 0.000 0.458 193 T N 2.816 117.429 114.554 0.099 0.000 2.848 193 T HA 0.341 4.692 4.350 0.002 0.000 0.285 193 T C -1.297 173.352 174.700 -0.084 0.000 0.995 193 T CA -0.566 61.539 62.100 0.008 0.000 0.970 193 T CB 1.026 69.862 68.868 -0.053 0.000 0.976 193 T HN 0.735 nan 8.240 nan 0.000 0.441 194 C N 5.328 124.437 119.300 -0.319 0.000 2.319 194 C HA 0.750 5.211 4.460 0.002 0.000 0.323 194 C C -0.418 174.326 174.990 -0.410 0.000 1.277 194 C CA -0.453 58.120 59.018 -0.742 0.000 1.517 194 C CB -0.934 26.210 27.740 -0.993 0.000 2.206 194 C HN 1.030 nan 8.230 nan 0.000 0.486 195 E N 4.703 124.689 120.200 -0.357 0.000 2.317 195 E HA 0.804 5.155 4.350 0.002 0.000 0.270 195 E C -1.119 175.359 176.600 -0.204 0.000 0.885 195 E CA -0.817 55.451 56.400 -0.219 0.000 0.760 195 E CB 1.951 31.567 29.700 -0.140 0.000 1.227 195 E HN 0.816 nan 8.360 nan 0.000 0.434 196 A N 1.665 124.391 122.820 -0.157 0.000 2.371 196 A HA 0.640 4.961 4.320 0.002 0.000 0.311 196 A C -0.738 176.792 177.584 -0.089 0.000 1.068 196 A CA -0.754 51.199 52.037 -0.141 0.000 0.744 196 A CB 1.821 20.713 19.000 -0.179 0.000 1.239 196 A HN 0.538 nan 8.150 nan 0.000 0.435 197 T N 2.562 117.076 114.554 -0.066 0.000 2.794 197 T HA 0.603 4.954 4.350 0.002 0.000 0.280 197 T C -0.588 174.114 174.700 0.004 0.000 0.987 197 T CA -0.138 61.944 62.100 -0.030 0.000 0.993 197 T CB 0.536 69.386 68.868 -0.030 0.000 0.939 197 T HN 0.698 nan 8.240 nan 0.000 0.449 198 H N 1.868 120.874 119.070 -0.107 0.000 3.012 198 H HA 0.248 4.805 4.556 0.002 0.000 0.367 198 H C 0.400 175.694 175.328 -0.056 0.000 1.211 198 H CA -0.811 55.170 56.048 -0.113 0.000 1.139 198 H CB 1.818 31.484 29.762 -0.160 0.000 1.838 198 H HN 0.660 nan 8.280 nan 0.000 0.550 199 K N 0.413 120.497 120.400 -0.526 0.000 2.574 199 K HA -0.050 4.271 4.320 0.002 0.000 0.193 199 K C 0.958 177.494 176.600 -0.106 0.000 1.035 199 K CA 1.451 57.581 56.287 -0.261 0.000 0.982 199 K CB -0.162 32.187 32.500 -0.252 0.000 0.795 199 K HN 0.441 nan 8.250 nan 0.000 0.491 200 T N -2.529 112.053 114.554 0.045 0.000 3.215 200 T HA 0.072 4.423 4.350 0.002 0.000 0.254 200 T C 0.313 175.068 174.700 0.092 0.000 1.149 200 T CA -0.403 61.784 62.100 0.145 0.000 1.042 200 T CB 0.061 69.104 68.868 0.291 0.000 0.966 200 T HN 0.094 nan 8.240 nan 0.000 0.534 201 S N -0.395 115.338 115.700 0.056 0.000 2.543 201 S HA 0.429 4.900 4.470 0.002 0.000 0.273 201 S C 0.855 175.461 174.600 0.010 0.000 1.152 201 S CA -0.635 57.585 58.200 0.034 0.000 0.910 201 S CB 1.824 65.046 63.200 0.036 0.000 1.105 201 S HN 0.361 nan 8.310 nan 0.000 0.465 202 T N 1.024 115.581 114.554 0.005 0.000 2.896 202 T HA 0.060 4.411 4.350 0.002 0.000 0.263 202 T C 0.741 175.438 174.700 -0.005 0.000 1.050 202 T CA 0.429 62.527 62.100 -0.003 0.000 1.140 202 T CB -0.149 68.718 68.868 -0.001 0.000 0.877 202 T HN 0.558 nan 8.240 nan 0.000 0.457 203 S N 2.434 118.132 115.700 -0.003 0.000 2.508 203 S HA 0.517 4.988 4.470 0.002 0.000 0.284 203 S C -2.819 171.773 174.600 -0.013 0.000 1.192 203 S CA -1.651 56.544 58.200 -0.009 0.000 1.070 203 S CB 1.040 64.236 63.200 -0.008 0.000 1.004 203 S HN 0.052 nan 8.310 nan 0.000 0.493 204 P HA 0.140 nan 4.420 nan 0.000 0.264 204 P C -0.828 176.449 177.300 -0.039 0.000 1.183 204 P CA -0.101 62.978 63.100 -0.035 0.000 0.763 204 P CB 0.123 31.797 31.700 -0.044 0.000 0.807 205 I N 3.371 123.911 120.570 -0.050 0.000 2.441 205 I HA 0.243 4.414 4.170 0.002 0.000 0.287 205 I C 0.363 176.434 176.117 -0.078 0.000 1.049 205 I CA 0.054 61.321 61.300 -0.055 0.000 1.381 205 I CB 0.875 38.837 38.000 -0.062 0.000 1.409 205 I HN 0.047 nan 8.210 nan 0.000 0.523 206 V N 6.749 126.623 119.914 -0.068 0.000 2.709 206 V HA 0.692 4.813 4.120 0.002 0.000 0.308 206 V C -0.959 175.094 176.094 -0.068 0.000 1.062 206 V CA -0.594 61.657 62.300 -0.081 0.000 0.901 206 V CB 1.945 33.730 31.823 -0.065 0.000 1.003 206 V HN 0.731 nan 8.190 nan 0.000 0.425 207 K N 3.368 123.718 120.400 -0.082 0.000 2.397 207 K HA 0.825 5.146 4.320 0.002 0.000 0.253 207 K C -1.074 175.517 176.600 -0.015 0.000 0.932 207 K CA -0.172 56.088 56.287 -0.044 0.000 0.795 207 K CB 2.316 34.782 32.500 -0.057 0.000 1.159 207 K HN 0.804 nan 8.250 nan 0.000 0.424 208 S N 2.483 118.203 115.700 0.034 0.000 2.569 208 S HA 0.752 5.223 4.470 0.002 0.000 0.280 208 S C -1.533 173.160 174.600 0.156 0.000 1.111 208 S CA -0.802 57.424 58.200 0.044 0.000 0.887 208 S CB 0.686 63.877 63.200 -0.015 0.000 1.095 208 S HN 0.483 nan 8.310 nan 0.000 0.476 209 F N -0.128 119.882 119.950 0.099 0.000 2.599 209 F HA 0.804 5.331 4.527 0.001 0.000 0.311 209 F C -1.059 174.818 175.800 0.129 0.000 1.076 209 F CA -1.038 57.017 58.000 0.092 0.000 0.937 209 F CB 0.975 40.030 39.000 0.092 0.000 1.282 209 F HN 0.426 nan 8.300 nan 0.000 0.460 210 N N 1.456 120.275 118.700 0.199 0.000 2.321 210 N HA 0.538 5.279 4.740 0.002 0.000 0.299 210 N C -0.872 174.792 175.510 0.256 0.000 1.048 210 N CA -1.056 52.055 53.050 0.101 0.000 0.836 210 N CB 1.911 40.428 38.487 0.051 0.000 1.269 210 N HN 0.548 nan 8.380 nan 0.000 0.486 211 R N 0.000 120.637 120.500 0.228 0.000 2.786 211 R HA 0.000 4.341 4.340 0.002 0.000 0.208 211 R CA 0.000 56.245 56.100 0.242 0.000 0.921 211 R CB 0.000 30.408 30.300 0.180 0.000 0.687 211 R HN 0.000 nan 8.270 nan 0.000 0.535