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 2xqy_1_K DATA FIRST_RESID 1 DATA SEQUENCE DIVLTQSPAS LALSLGQRAT IScRASTSGY SYMYWYQQKP GQPPKLLIYL DATA SEQUENCE ASNLESGVPA RFSGSGSGTD FTLNIHPVEE EDAATYYcQH SRELPWTFGG DATA SEQUENCE GTKLEINRAD AAPTVSIFPP SSEQLTSGGA SVVcFLNNFY PKDINVKWKI DATA SEQUENCE DGSERQNGVL NSWTDQDSKD STYSMSSTLT LTKDEYERHN SYTcEATHKT DATA SEQUENCE STSPIVKSFN RNEC 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 0.000 176.339 176.300 0.065 0.000 2.045 1 D CA 0.000 54.042 54.000 0.070 0.000 0.868 1 D CB 0.000 40.845 40.800 0.075 0.000 0.688 2 I N 1.454 122.063 120.570 0.065 0.000 2.587 2 I HA 0.086 4.256 4.170 0.000 0.000 0.284 2 I C 0.187 176.349 176.117 0.075 0.000 1.134 2 I CA -0.011 61.280 61.300 -0.016 0.000 1.410 2 I CB 0.426 38.233 38.000 -0.322 0.000 1.392 2 I HN 0.026 nan 8.210 nan 0.000 0.545 3 V N 8.147 128.095 119.914 0.057 0.000 2.427 3 V HA 0.349 4.469 4.120 0.000 0.000 0.286 3 V C 0.181 176.325 176.094 0.083 0.000 1.034 3 V CA -0.601 61.752 62.300 0.087 0.000 0.893 3 V CB 1.564 33.431 31.823 0.073 0.000 0.982 3 V HN 0.451 nan 8.190 nan 0.000 0.452 4 L N 4.484 125.776 121.223 0.115 0.000 2.272 4 L HA 0.540 4.880 4.340 0.000 0.000 0.289 4 L C 0.052 176.989 176.870 0.111 0.000 1.032 4 L CA -0.179 54.724 54.840 0.104 0.000 0.810 4 L CB 1.641 43.762 42.059 0.103 0.000 1.205 4 L HN 0.578 nan 8.230 nan 0.000 0.422 5 T N 2.651 117.269 114.554 0.106 0.000 2.772 5 T HA 0.331 4.681 4.350 0.000 0.000 0.288 5 T C -0.238 174.539 174.700 0.128 0.000 0.994 5 T CA -0.557 61.609 62.100 0.109 0.000 0.951 5 T CB 1.349 70.272 68.868 0.091 0.000 0.933 5 T HN 0.480 nan 8.240 nan 0.000 0.447 6 Q N 1.958 121.842 119.800 0.140 0.000 2.235 6 Q HA 0.624 4.964 4.340 0.000 0.000 0.250 6 Q C -0.348 175.734 176.000 0.138 0.000 0.909 6 Q CA -0.652 55.253 55.803 0.170 0.000 0.910 6 Q CB 1.240 30.091 28.738 0.189 0.000 1.223 6 Q HN 0.799 nan 8.270 nan 0.000 0.432 7 S N 1.591 117.376 115.700 0.142 0.000 2.540 7 S HA 0.660 5.130 4.470 0.000 0.000 0.275 7 S C -2.692 171.965 174.600 0.095 0.000 1.123 7 S CA -1.462 56.799 58.200 0.102 0.000 0.907 7 S CB 1.880 65.128 63.200 0.081 0.000 1.081 7 S HN 0.368 nan 8.310 nan 0.000 0.476 8 P HA 0.376 nan 4.420 nan 0.000 0.277 8 P C 0.647 177.988 177.300 0.068 0.000 1.271 8 P CA -0.541 62.594 63.100 0.060 0.000 0.795 8 P CB 0.659 32.385 31.700 0.043 0.000 1.101 9 A N 0.433 123.287 122.820 0.057 0.000 2.066 9 A HA 0.068 4.388 4.320 0.000 0.000 0.218 9 A C 0.991 178.604 177.584 0.048 0.000 1.157 9 A CA 1.455 53.524 52.037 0.053 0.000 0.670 9 A CB -0.823 18.203 19.000 0.045 0.000 0.804 9 A HN 0.729 nan 8.150 nan 0.000 0.453 10 S N -2.307 113.422 115.700 0.049 0.000 2.547 10 S HA 0.688 5.158 4.470 0.000 0.000 0.270 10 S C -1.389 173.240 174.600 0.049 0.000 1.150 10 S CA -0.712 57.518 58.200 0.050 0.000 0.850 10 S CB 1.417 64.641 63.200 0.041 0.000 1.118 10 S HN 0.525 nan 8.310 nan 0.000 0.461 11 L N 1.111 122.368 121.223 0.056 0.000 2.482 11 L HA 0.887 5.227 4.340 0.000 0.000 0.263 11 L C -1.061 175.843 176.870 0.056 0.000 0.957 11 L CA -0.283 54.584 54.840 0.045 0.000 0.836 11 L CB 1.951 44.033 42.059 0.037 0.000 1.324 11 L HN 1.285 nan 8.230 nan 0.000 0.406 12 A N 5.561 128.411 122.820 0.050 0.000 2.357 12 A HA 0.869 5.189 4.320 0.000 0.000 0.295 12 A C -1.618 175.995 177.584 0.048 0.000 1.121 12 A CA -0.324 51.752 52.037 0.065 0.000 0.742 12 A CB 0.775 19.820 19.000 0.075 0.000 1.181 12 A HN 0.610 nan 8.150 nan 0.000 0.454 13 L N 1.262 122.510 121.223 0.043 0.000 2.393 13 L HA 0.524 4.864 4.340 0.000 0.000 0.260 13 L C 0.239 177.117 176.870 0.013 0.000 1.002 13 L CA -0.675 54.178 54.840 0.021 0.000 0.818 13 L CB 2.567 44.627 42.059 0.001 0.000 1.369 13 L HN 0.633 nan 8.230 nan 0.000 0.412 14 S N 1.413 117.114 115.700 0.002 0.000 2.601 14 S HA 0.466 4.936 4.470 0.000 0.000 0.271 14 S C -0.091 174.492 174.600 -0.029 0.000 1.305 14 S CA -0.695 57.495 58.200 -0.017 0.000 1.022 14 S CB 0.706 63.899 63.200 -0.012 0.000 0.940 14 S HN 0.317 nan 8.310 nan 0.000 0.525 15 L N 2.293 123.489 121.223 -0.046 0.000 2.601 15 L HA 0.175 4.515 4.340 0.000 0.000 0.277 15 L C 1.584 178.422 176.870 -0.053 0.000 1.219 15 L CA 0.685 55.492 54.840 -0.056 0.000 0.915 15 L CB -0.742 41.279 42.059 -0.063 0.000 1.160 15 L HN 1.114 nan 8.230 nan 0.000 0.494 16 G N 1.767 110.525 108.800 -0.071 0.000 2.254 16 G HA2 -0.223 3.737 3.960 0.000 0.000 0.225 16 G HA3 -0.223 3.737 3.960 0.000 0.000 0.225 16 G C 0.362 175.261 174.900 -0.003 0.000 1.003 16 G CA -0.306 44.747 45.100 -0.077 0.000 0.622 16 G HN 0.581 nan 8.290 nan 0.000 0.507 17 Q N 0.316 120.129 119.800 0.021 0.000 2.524 17 Q HA 0.372 4.712 4.340 0.000 0.000 0.246 17 Q C 0.688 176.762 176.000 0.124 0.000 1.063 17 Q CA -0.092 55.748 55.803 0.062 0.000 0.945 17 Q CB 0.565 29.310 28.738 0.012 0.000 1.292 17 Q HN 0.451 nan 8.270 nan 0.000 0.518 18 R N 0.398 120.949 120.500 0.084 0.000 2.254 18 R HA 0.433 4.773 4.340 0.000 0.000 0.318 18 R C -1.298 174.966 176.300 -0.060 0.000 1.031 18 R CA -0.198 55.910 56.100 0.014 0.000 0.905 18 R CB 0.749 30.945 30.300 -0.173 0.000 1.050 18 R HN 0.617 nan 8.270 nan 0.000 0.456 19 A N 3.760 126.518 122.820 -0.103 0.000 2.276 19 A HA 0.350 4.670 4.320 0.000 0.000 0.300 19 A C -0.658 176.824 177.584 -0.169 0.000 1.235 19 A CA -0.336 51.617 52.037 -0.141 0.000 0.867 19 A CB 1.002 19.885 19.000 -0.196 0.000 1.137 19 A HN 0.736 nan 8.150 nan 0.000 0.527 20 T N 3.701 118.175 114.554 -0.132 0.000 2.786 20 T HA 0.557 4.907 4.350 0.000 0.000 0.283 20 T C -0.367 174.269 174.700 -0.106 0.000 0.992 20 T CA 0.073 62.093 62.100 -0.133 0.000 0.954 20 T CB 0.363 69.172 68.868 -0.098 0.000 0.934 20 T HN 0.463 nan 8.240 nan 0.000 0.440 21 I N 2.501 122.982 120.570 -0.148 0.000 2.418 21 I HA 0.370 4.540 4.170 0.000 0.000 0.287 21 I C 0.183 176.337 176.117 0.062 0.000 1.008 21 I CA -0.659 60.607 61.300 -0.057 0.000 1.104 21 I CB 1.887 39.821 38.000 -0.110 0.000 1.264 21 I HN 0.497 nan 8.210 nan 0.000 0.438 22 S N 4.233 120.042 115.700 0.182 0.000 2.617 22 S HA 0.463 4.933 4.470 0.000 0.000 0.283 22 S C -0.772 174.073 174.600 0.409 0.000 1.189 22 S CA -0.554 57.808 58.200 0.270 0.000 1.036 22 S CB 1.841 65.134 63.200 0.156 0.000 1.014 22 S HN 0.725 nan 8.310 nan 0.000 0.522 23 c N 3.315 122.176 118.600 0.435 0.000 2.397 23 c HA 0.639 5.209 4.570 0.000 0.000 0.325 23 c C -0.318 173.933 174.090 0.270 0.000 1.201 23 c CA -0.670 55.837 56.329 0.297 0.000 1.377 23 c CB 0.232 42.810 42.510 0.114 0.000 2.038 23 c HN 1.012 nan 8.230 nan 0.000 0.457 24 R N 4.287 124.898 120.500 0.186 0.000 2.338 24 R HA 0.714 5.054 4.340 0.000 0.000 0.317 24 R C -0.257 176.125 176.300 0.136 0.000 0.968 24 R CA -0.124 56.072 56.100 0.159 0.000 0.849 24 R CB 1.337 31.700 30.300 0.106 0.000 1.128 24 R HN 0.893 nan 8.270 nan 0.000 0.448 25 A N 2.298 125.209 122.820 0.152 0.000 2.310 25 A HA 0.215 4.535 4.320 0.000 0.000 0.299 25 A C 0.953 178.570 177.584 0.056 0.000 1.147 25 A CA -0.365 51.724 52.037 0.085 0.000 0.818 25 A CB 1.052 20.103 19.000 0.085 0.000 1.096 25 A HN 0.962 nan 8.150 nan 0.000 0.495 26 S N 0.778 116.495 115.700 0.027 0.000 2.547 26 S HA 0.125 4.596 4.470 0.000 0.000 0.235 26 S C 0.578 175.186 174.600 0.014 0.000 0.980 26 S CA 1.062 59.276 58.200 0.023 0.000 0.941 26 S CB -0.326 62.888 63.200 0.023 0.000 0.763 26 S HN 1.428 nan 8.310 nan 0.000 0.532 27 T N -0.083 114.616 114.554 0.242 0.000 3.610 27 T HA 0.339 4.690 4.350 0.000 0.000 0.419 27 T C -0.871 173.948 174.700 0.197 0.000 1.582 27 T CA 0.025 62.251 62.100 0.210 0.000 1.146 27 T CB 0.465 69.460 68.868 0.212 0.000 1.460 27 T HN 0.424 nan 8.240 nan 0.000 0.465 28 S N 2.413 118.169 115.700 0.094 0.000 3.631 28 S HA -0.121 4.349 4.470 0.000 0.000 0.366 28 S C 1.476 176.018 174.600 -0.097 0.000 0.993 28 S CA 1.762 59.978 58.200 0.027 0.000 1.167 28 S CB -1.657 61.584 63.200 0.068 0.000 0.909 28 S HN 2.368 nan 8.310 nan 0.000 0.478 29 G N -1.219 107.522 108.800 -0.098 0.000 2.234 29 G HA2 -0.346 3.614 3.960 0.000 0.000 0.260 29 G HA3 -0.346 3.614 3.960 0.000 0.000 0.260 29 G C -0.188 174.580 174.900 -0.220 0.000 0.987 29 G CA 0.577 45.559 45.100 -0.197 0.000 0.625 29 G HN 0.704 nan 8.290 nan 0.000 0.532 30 Y N 1.079 121.340 120.300 -0.065 0.000 2.387 30 Y HA 0.695 5.245 4.550 0.000 0.000 0.336 30 Y C 0.505 176.224 175.900 -0.301 0.000 1.067 30 Y CA -1.244 56.708 58.100 -0.248 0.000 1.114 30 Y CB 2.191 40.366 38.460 -0.476 0.000 1.208 30 Y HN 0.048 nan 8.280 nan 0.000 0.458 31 S N 2.656 118.273 115.700 -0.137 0.000 2.420 31 S HA 0.254 4.724 4.470 0.000 0.000 0.313 31 S C -0.898 173.436 174.600 -0.445 0.000 1.079 31 S CA -0.671 57.453 58.200 -0.127 0.000 1.104 31 S CB -0.281 62.989 63.200 0.117 0.000 0.969 31 S HN 0.477 nan 8.310 nan 0.000 0.471 32 Y N 2.781 122.990 120.300 -0.153 0.000 2.851 32 Y HA 0.309 4.859 4.550 0.000 0.000 0.369 32 Y C 0.184 175.763 175.900 -0.535 0.000 1.226 32 Y CA -0.369 57.579 58.100 -0.254 0.000 1.949 32 Y CB -0.298 38.127 38.460 -0.058 0.000 2.059 32 Y HN 0.474 nan 8.280 nan 0.000 0.420 33 M N 1.555 120.593 119.600 -0.938 0.000 2.393 33 M HA 0.513 4.993 4.480 0.000 0.000 0.316 33 M C -1.988 173.521 176.300 -1.319 0.000 1.087 33 M CA -1.382 53.296 55.300 -1.037 0.000 0.937 33 M CB 0.925 32.800 32.600 -1.209 0.000 1.668 33 M HN 0.183 nan 8.290 nan 0.000 0.438 34 Y N 2.402 122.448 120.300 -0.424 0.000 2.504 34 Y HA 0.620 5.170 4.550 0.000 0.000 0.344 34 Y C -1.656 173.983 175.900 -0.435 0.000 1.023 34 Y CA -0.628 57.272 58.100 -0.333 0.000 1.020 34 Y CB 1.492 39.795 38.460 -0.262 0.000 1.282 34 Y HN 0.720 nan 8.280 nan 0.000 0.454 35 W N 2.306 123.549 121.300 -0.094 0.000 2.632 35 W HA 0.693 5.354 4.660 0.001 0.000 0.328 35 W C -1.437 174.987 176.519 -0.157 0.000 1.044 35 W CA -0.856 56.504 57.345 0.025 0.000 1.225 35 W CB 1.271 30.778 29.460 0.079 0.000 1.396 35 W HN 0.359 nan 8.180 nan 0.000 0.499 36 Y N 0.966 121.582 120.300 0.525 0.000 2.499 36 Y HA 0.372 4.922 4.550 0.000 0.000 0.347 36 Y C -0.033 176.073 175.900 0.344 0.000 0.987 36 Y CA -1.394 56.927 58.100 0.367 0.000 1.044 36 Y CB 2.094 40.748 38.460 0.324 0.000 1.245 36 Y HN 0.297 nan 8.280 nan 0.000 0.461 37 Q N 2.698 122.673 119.800 0.293 0.000 2.282 37 Q HA 0.385 4.726 4.340 0.000 0.000 0.260 37 Q C -1.469 174.549 176.000 0.029 0.000 0.964 37 Q CA -0.794 54.995 55.803 -0.023 0.000 0.880 37 Q CB 1.814 30.516 28.738 -0.061 0.000 1.286 37 Q HN 0.798 nan 8.270 nan 0.000 0.445 38 Q N 3.362 123.136 119.800 -0.044 0.000 2.304 38 Q HA 0.375 4.715 4.340 0.000 0.000 0.270 38 Q C -1.539 174.440 176.000 -0.036 0.000 1.035 38 Q CA -0.589 55.221 55.803 0.013 0.000 0.781 38 Q CB 1.658 30.455 28.738 0.097 0.000 1.261 38 Q HN 0.520 nan 8.270 nan 0.000 0.444 39 K N 3.727 124.114 120.400 -0.021 0.000 2.123 39 K HA 0.494 4.814 4.320 0.000 0.000 0.259 39 K C -2.521 174.080 176.600 0.002 0.000 0.960 39 K CA -1.994 54.285 56.287 -0.013 0.000 0.872 39 K CB 1.293 33.788 32.500 -0.009 0.000 1.079 39 K HN 0.418 nan 8.250 nan 0.000 0.440 40 P HA -0.037 nan 4.420 nan 0.000 0.264 40 P C 0.468 177.774 177.300 0.009 0.000 1.193 40 P CA 0.706 63.816 63.100 0.016 0.000 0.763 40 P CB 0.417 32.135 31.700 0.031 0.000 0.810 41 G N 1.379 110.180 108.800 0.003 0.000 2.159 41 G HA2 -0.240 3.720 3.960 0.000 0.000 0.256 41 G HA3 -0.240 3.720 3.960 0.000 0.000 0.256 41 G C -0.065 174.829 174.900 -0.009 0.000 0.977 41 G CA -0.211 44.887 45.100 -0.003 0.000 0.652 41 G HN 0.589 nan 8.290 nan 0.000 0.531 42 Q N 0.075 119.868 119.800 -0.012 0.000 2.413 42 Q HA 0.535 4.876 4.340 0.000 0.000 0.276 42 Q C -2.464 173.521 176.000 -0.025 0.000 1.099 42 Q CA -2.068 53.727 55.803 -0.014 0.000 0.814 42 Q CB 2.898 31.632 28.738 -0.006 0.000 1.379 42 Q HN 0.210 nan 8.270 nan 0.000 0.436 43 P HA 0.153 nan 4.420 nan 0.000 0.272 43 P C -2.595 174.691 177.300 -0.023 0.000 1.230 43 P CA -1.235 61.840 63.100 -0.042 0.000 0.788 43 P CB -0.341 31.340 31.700 -0.032 0.000 0.949 44 P HA 0.129 nan 4.420 nan 0.000 0.267 44 P C -0.286 177.097 177.300 0.139 0.000 1.200 44 P CA 0.282 63.403 63.100 0.034 0.000 0.772 44 P CB 0.343 31.988 31.700 -0.093 0.000 0.855 45 K N 2.811 123.336 120.400 0.209 0.000 2.323 45 K HA 0.356 4.676 4.320 0.000 0.000 0.259 45 K C -0.854 175.896 176.600 0.249 0.000 0.947 45 K CA -1.008 55.390 56.287 0.185 0.000 0.819 45 K CB 0.793 33.338 32.500 0.075 0.000 1.109 45 K HN 0.261 nan 8.250 nan 0.000 0.429 46 L N 5.847 127.190 121.223 0.200 0.000 2.513 46 L HA 0.071 4.411 4.340 0.000 0.000 0.272 46 L C 0.105 176.946 176.870 -0.049 0.000 1.187 46 L CA 0.628 55.422 54.840 -0.077 0.000 0.895 46 L CB 0.352 42.385 42.059 -0.043 0.000 1.147 46 L HN 0.874 nan 8.230 nan 0.000 0.483 47 L N 5.328 126.504 121.223 -0.078 0.000 2.349 47 L HA 0.295 4.635 4.340 0.000 0.000 0.200 47 L C -0.011 176.854 176.870 -0.008 0.000 1.064 47 L CA 0.050 54.845 54.840 -0.074 0.000 0.821 47 L CB 0.061 42.054 42.059 -0.110 0.000 1.027 47 L HN 0.442 nan 8.230 nan 0.000 0.476 48 I N 0.073 120.672 120.570 0.049 0.000 2.533 48 I HA 0.274 4.444 4.170 0.000 0.000 0.290 48 I C -1.094 175.069 176.117 0.077 0.000 1.056 48 I CA -0.631 60.694 61.300 0.043 0.000 1.057 48 I CB 1.593 39.694 38.000 0.167 0.000 1.240 48 I HN 0.029 nan 8.210 nan 0.000 0.423 49 Y N 3.674 123.988 120.300 0.023 0.000 2.524 49 Y HA 0.744 5.294 4.550 0.000 0.000 0.344 49 Y C 0.466 176.270 175.900 -0.160 0.000 1.012 49 Y CA -1.552 56.566 58.100 0.030 0.000 1.068 49 Y CB 1.266 39.816 38.460 0.149 0.000 1.249 49 Y HN 0.430 nan 8.280 nan 0.000 0.468 50 L N 2.172 123.222 121.223 -0.288 0.000 3.739 50 L HA -0.376 3.964 4.340 0.000 0.000 0.442 50 L C 1.159 177.874 176.870 -0.258 0.000 1.241 50 L CA 0.754 55.386 54.840 -0.347 0.000 0.819 50 L CB -1.894 40.075 42.059 -0.150 0.000 1.679 50 L HN 1.365 nan 8.230 nan 0.000 0.889 51 A N -1.683 120.965 122.820 -0.286 0.000 3.275 51 A HA -0.384 3.936 4.320 0.000 0.000 0.241 51 A C 1.547 179.163 177.584 0.055 0.000 0.607 51 A CA 2.525 54.545 52.037 -0.028 0.000 1.181 51 A CB -1.636 17.461 19.000 0.162 0.000 1.304 51 A HN 1.577 nan 8.150 nan 0.000 0.682 52 S N -1.551 114.114 115.700 -0.058 0.000 2.817 52 S HA 0.298 4.769 4.470 0.000 0.000 0.262 52 S C -0.131 174.373 174.600 -0.159 0.000 1.051 52 S CA 0.250 58.414 58.200 -0.060 0.000 1.185 52 S CB -0.027 63.159 63.200 -0.024 0.000 1.152 52 S HN 0.617 nan 8.310 nan 0.000 0.653 53 N N 2.177 120.670 118.700 -0.345 0.000 2.425 53 N HA 0.385 5.125 4.740 0.000 0.000 0.268 53 N C -1.382 173.790 175.510 -0.563 0.000 0.991 53 N CA -0.452 52.270 53.050 -0.548 0.000 0.931 53 N CB 1.890 39.791 38.487 -0.977 0.000 1.130 53 N HN 0.221 nan 8.380 nan 0.000 0.493 54 L N 2.289 123.351 121.223 -0.268 0.000 2.410 54 L HA 0.082 4.422 4.340 0.000 0.000 0.273 54 L C 0.713 177.568 176.870 -0.026 0.000 1.144 54 L CA 0.022 54.796 54.840 -0.110 0.000 0.863 54 L CB 0.110 42.154 42.059 -0.024 0.000 1.140 54 L HN 0.459 nan 8.230 nan 0.000 0.463 55 E N 2.826 123.071 120.200 0.075 0.000 2.404 55 E HA 0.072 4.422 4.350 0.000 0.000 0.261 55 E C -0.219 176.455 176.600 0.123 0.000 1.074 55 E CA 0.274 56.807 56.400 0.223 0.000 0.917 55 E CB 0.805 30.615 29.700 0.182 0.000 0.965 55 E HN 0.611 nan 8.360 nan 0.000 0.433 56 S N 2.549 118.322 115.700 0.122 0.000 2.546 56 S HA 0.341 4.811 4.470 0.000 0.000 0.290 56 S C 0.954 175.582 174.600 0.046 0.000 1.290 56 S CA 0.857 59.100 58.200 0.072 0.000 1.069 56 S CB -0.409 62.825 63.200 0.058 0.000 0.846 56 S HN 1.055 nan 8.310 nan 0.000 0.495 57 G N 2.799 111.623 108.800 0.039 0.000 2.148 57 G HA2 -0.211 3.749 3.960 0.000 0.000 0.254 57 G HA3 -0.211 3.749 3.960 0.000 0.000 0.254 57 G C 0.012 174.927 174.900 0.024 0.000 0.981 57 G CA 0.163 45.281 45.100 0.030 0.000 0.670 57 G HN 1.014 nan 8.290 nan 0.000 0.528 58 V N 1.562 121.489 119.914 0.022 0.000 2.439 58 V HA 0.481 4.601 4.120 0.000 0.000 0.282 58 V C -1.322 174.825 176.094 0.089 0.000 1.039 58 V CA -1.615 60.684 62.300 -0.003 0.000 0.913 58 V CB 1.502 33.278 31.823 -0.078 0.000 0.983 58 V HN 0.138 nan 8.190 nan 0.000 0.460 59 P HA 0.140 nan 4.420 nan 0.000 0.269 59 P C 0.600 178.032 177.300 0.220 0.000 1.209 59 P CA -0.126 63.103 63.100 0.214 0.000 0.776 59 P CB 0.700 32.559 31.700 0.265 0.000 0.876 60 A N 3.671 126.552 122.820 0.103 0.000 2.125 60 A HA -0.214 4.107 4.320 0.000 0.000 0.219 60 A C 1.992 179.587 177.584 0.018 0.000 1.156 60 A CA 1.377 53.448 52.037 0.057 0.000 0.671 60 A CB -0.926 18.088 19.000 0.022 0.000 0.794 60 A HN 0.694 nan 8.150 nan 0.000 0.459 61 R N -1.495 118.987 120.500 -0.031 0.000 2.193 61 R HA -0.035 4.305 4.340 0.000 0.000 0.229 61 R C -0.379 175.744 176.300 -0.294 0.000 1.110 61 R CA 0.629 56.613 56.100 -0.194 0.000 0.988 61 R CB -0.500 29.615 30.300 -0.308 0.000 0.871 61 R HN 0.339 nan 8.270 nan 0.000 0.458 62 F N 1.953 121.865 119.950 -0.063 0.000 2.396 62 F HA 0.284 4.811 4.527 0.001 0.000 0.343 62 F C 0.467 176.208 175.800 -0.098 0.000 1.104 62 F CA -0.136 57.808 58.000 -0.094 0.000 1.161 62 F CB 1.606 40.567 39.000 -0.065 0.000 1.146 62 F HN 0.123 nan 8.300 nan 0.000 0.522 63 S N 1.105 116.813 115.700 0.013 0.000 2.550 63 S HA 0.903 5.373 4.470 0.000 0.000 0.270 63 S C -0.791 173.749 174.600 -0.100 0.000 1.145 63 S CA -0.837 57.342 58.200 -0.035 0.000 0.852 63 S CB 1.683 64.854 63.200 -0.048 0.000 1.119 63 S HN 0.963 nan 8.310 nan 0.000 0.465 64 G N 0.350 109.110 108.800 -0.066 0.000 2.571 64 G HA2 0.765 4.725 3.960 0.000 0.000 0.304 64 G HA3 0.765 4.725 3.960 0.000 0.000 0.304 64 G C -0.799 174.119 174.900 0.030 0.000 1.314 64 G CA -0.476 44.601 45.100 -0.038 0.000 0.975 64 G HN 1.586 nan 8.290 nan 0.000 0.485 65 S N -0.804 114.951 115.700 0.091 0.000 2.638 65 S HA 0.973 5.443 4.470 0.000 0.000 0.274 65 S C -0.075 174.610 174.600 0.142 0.000 1.157 65 S CA -0.142 58.107 58.200 0.082 0.000 0.826 65 S CB 1.769 64.973 63.200 0.007 0.000 1.139 65 S HN 2.613 nan 8.310 nan 0.000 0.474 66 G N -0.300 108.509 108.800 0.015 0.000 2.381 66 G HA2 0.421 4.381 3.960 0.000 0.000 0.672 66 G HA3 0.421 4.381 3.960 0.000 0.000 0.672 66 G C -0.795 173.922 174.900 -0.304 0.000 1.324 66 G CA -0.140 44.807 45.100 -0.254 0.000 0.975 66 G HN 1.584 nan 8.290 nan 0.000 0.593 67 S N -1.382 113.923 115.700 -0.659 0.000 2.567 67 S HA 0.826 5.296 4.470 0.000 0.000 0.270 67 S C 1.002 175.363 174.600 -0.397 0.000 1.152 67 S CA 1.359 59.375 58.200 -0.307 0.000 0.835 67 S CB 1.028 64.160 63.200 -0.114 0.000 1.115 67 S HN 2.930 nan 8.310 nan 0.000 0.459 68 G N 2.230 111.020 108.800 -0.017 0.000 2.846 68 G HA2 -0.368 3.592 3.960 0.000 0.000 0.317 68 G HA3 -0.368 3.592 3.960 0.000 0.000 0.317 68 G C 1.035 176.010 174.900 0.126 0.000 1.210 68 G CA 1.808 46.929 45.100 0.035 0.000 0.972 68 G HN 1.863 nan 8.290 nan 0.000 0.567 69 T N -2.281 112.264 114.554 -0.014 0.000 2.985 69 T HA 0.398 4.748 4.350 0.000 0.000 0.254 69 T C 0.164 174.885 174.700 0.035 0.000 1.021 69 T CA 1.154 63.309 62.100 0.091 0.000 0.957 69 T CB 0.532 69.426 68.868 0.043 0.000 1.047 69 T HN 0.483 nan 8.240 nan 0.000 0.511 70 D N 0.807 121.002 120.400 -0.342 0.000 2.492 70 D HA 0.545 5.185 4.640 0.000 0.000 0.248 70 D C -1.436 174.489 176.300 -0.624 0.000 1.101 70 D CA -0.281 53.556 54.000 -0.272 0.000 0.840 70 D CB 1.633 42.335 40.800 -0.162 0.000 1.209 70 D HN 0.234 nan 8.370 nan 0.000 0.524 71 F N 0.134 120.153 119.950 0.115 0.000 2.588 71 F HA 0.422 4.949 4.527 0.000 0.000 0.310 71 F C 0.311 176.291 175.800 0.299 0.000 1.082 71 F CA -0.551 57.568 58.000 0.199 0.000 0.929 71 F CB 2.492 41.617 39.000 0.209 0.000 1.254 71 F HN -0.078 nan 8.300 nan 0.000 0.455 72 T N 3.010 117.813 114.554 0.415 0.000 2.893 72 T HA 0.581 4.931 4.350 0.000 0.000 0.293 72 T C -1.652 172.972 174.700 -0.127 0.000 1.027 72 T CA -0.520 61.681 62.100 0.169 0.000 0.988 72 T CB 1.952 70.836 68.868 0.027 0.000 1.043 72 T HN 0.462 nan 8.240 nan 0.000 0.461 73 L N 3.386 124.216 121.223 -0.655 0.000 2.322 73 L HA 0.625 4.965 4.340 0.000 0.000 0.281 73 L C -0.739 175.828 176.870 -0.505 0.000 1.014 73 L CA -0.282 53.990 54.840 -0.946 0.000 0.815 73 L CB 1.039 42.014 42.059 -1.807 0.000 1.247 73 L HN 0.498 nan 8.230 nan 0.000 0.421 74 N N 5.689 124.176 118.700 -0.355 0.000 2.321 74 N HA 0.560 5.300 4.740 0.000 0.000 0.299 74 N C -1.338 174.000 175.510 -0.288 0.000 1.048 74 N CA -0.293 52.599 53.050 -0.263 0.000 0.836 74 N CB 2.351 40.732 38.487 -0.177 0.000 1.269 74 N HN 0.522 nan 8.380 nan 0.000 0.486 75 I N 1.811 122.186 120.570 -0.325 0.000 2.439 75 I HA 0.289 4.459 4.170 0.000 0.000 0.285 75 I C -0.485 175.494 176.117 -0.229 0.000 1.021 75 I CA -0.528 60.498 61.300 -0.456 0.000 1.091 75 I CB 1.523 39.149 38.000 -0.623 0.000 1.242 75 I HN 0.333 nan 8.210 nan 0.000 0.439 76 H N 7.117 125.999 119.070 -0.314 0.000 3.099 76 H HA 0.380 4.936 4.556 0.000 0.000 0.342 76 H C -2.978 172.240 175.328 -0.184 0.000 1.054 76 H CA -1.560 54.361 56.048 -0.212 0.000 1.328 76 H CB 3.127 32.794 29.762 -0.159 0.000 1.876 76 H HN 0.287 nan 8.280 nan 0.000 0.495 77 P HA 0.085 nan 4.420 nan 0.000 0.281 77 P C -0.128 176.996 177.300 -0.294 0.000 1.252 77 P CA -0.503 62.259 63.100 -0.564 0.000 0.778 77 P CB 1.233 32.635 31.700 -0.497 0.000 0.895 78 V N 3.764 123.560 119.914 -0.197 0.000 2.720 78 V HA -0.060 4.060 4.120 0.000 0.000 0.307 78 V C 0.909 176.930 176.094 -0.123 0.000 1.071 78 V CA 0.921 63.125 62.300 -0.160 0.000 1.199 78 V CB -0.422 31.340 31.823 -0.102 0.000 0.900 78 V HN 0.583 nan 8.190 nan 0.000 0.494 79 E N 2.737 122.879 120.200 -0.096 0.000 2.339 79 E HA 0.340 4.690 4.350 0.000 0.000 0.262 79 E C 0.388 176.973 176.600 -0.024 0.000 0.934 79 E CA -0.789 55.576 56.400 -0.059 0.000 0.802 79 E CB 1.626 31.296 29.700 -0.049 0.000 1.275 79 E HN 0.646 nan 8.360 nan 0.000 0.427 80 E N 0.979 121.165 120.200 -0.024 0.000 2.085 80 E HA -0.258 4.092 4.350 0.000 0.000 0.194 80 E C 1.550 178.155 176.600 0.008 0.000 0.994 80 E CA 1.836 58.223 56.400 -0.022 0.000 0.801 80 E CB -0.069 29.607 29.700 -0.039 0.000 0.743 80 E HN 0.555 nan 8.360 nan 0.000 0.453 81 E N 0.728 120.946 120.200 0.030 0.000 2.478 81 E HA -0.160 4.190 4.350 0.000 0.000 0.198 81 E C 0.576 177.252 176.600 0.127 0.000 1.046 81 E CA 0.906 57.343 56.400 0.062 0.000 0.870 81 E CB 0.016 29.755 29.700 0.065 0.000 0.818 81 E HN 0.180 nan 8.360 nan 0.000 0.527 82 D N 1.676 122.163 120.400 0.144 0.000 2.348 82 D HA 0.014 4.654 4.640 0.000 0.000 0.216 82 D C 0.409 176.871 176.300 0.269 0.000 0.970 82 D CA 0.723 54.877 54.000 0.257 0.000 0.889 82 D CB 0.001 40.891 40.800 0.151 0.000 0.912 82 D HN 0.313 nan 8.370 nan 0.000 0.524 83 A N 0.748 123.656 122.820 0.146 0.000 2.515 83 A HA 0.479 4.799 4.320 0.000 0.000 0.263 83 A C 0.393 178.032 177.584 0.092 0.000 1.096 83 A CA 0.434 52.544 52.037 0.121 0.000 0.769 83 A CB -0.084 18.948 19.000 0.053 0.000 1.040 83 A HN 0.211 nan 8.150 nan 0.000 0.505 84 A N 2.390 125.260 122.820 0.083 0.000 2.490 84 A HA 0.691 5.011 4.320 0.000 0.000 0.292 84 A C -0.271 177.223 177.584 -0.149 0.000 1.047 84 A CA -0.426 51.557 52.037 -0.089 0.000 0.632 84 A CB 0.149 18.989 19.000 -0.266 0.000 1.323 84 A HN 0.867 nan 8.150 nan 0.000 0.448 85 T N 0.996 115.409 114.554 -0.236 0.000 2.875 85 T HA 0.629 4.980 4.350 0.000 0.000 0.284 85 T C -1.281 173.137 174.700 -0.470 0.000 0.995 85 T CA 0.383 62.337 62.100 -0.244 0.000 1.060 85 T CB 0.295 69.072 68.868 -0.151 0.000 0.967 85 T HN 0.356 nan 8.240 nan 0.000 0.476 86 Y N 1.358 121.609 120.300 -0.081 0.000 2.364 86 Y HA 0.540 5.090 4.550 0.000 0.000 0.340 86 Y C -0.654 175.241 175.900 -0.007 0.000 0.975 86 Y CA -1.030 57.134 58.100 0.106 0.000 1.089 86 Y CB 1.308 39.883 38.460 0.191 0.000 1.192 86 Y HN 0.585 nan 8.280 nan 0.000 0.454 87 Y N 1.662 122.282 120.300 0.534 0.000 2.425 87 Y HA 0.499 5.050 4.550 0.000 0.000 0.344 87 Y C 0.175 176.335 175.900 0.434 0.000 0.969 87 Y CA -1.430 56.942 58.100 0.453 0.000 1.052 87 Y CB 1.288 39.977 38.460 0.382 0.000 1.215 87 Y HN 0.771 nan 8.280 nan 0.000 0.451 88 c N 2.008 120.707 118.600 0.166 0.000 2.520 88 c HA 0.748 5.318 4.570 0.000 0.000 0.376 88 c C -0.369 173.708 174.090 -0.022 0.000 1.268 88 c CA -0.458 55.619 56.329 -0.420 0.000 2.414 88 c CB 1.163 43.032 42.510 -1.068 0.000 2.521 88 c HN 0.864 nan 8.230 nan 0.000 0.618 89 Q N 1.217 120.918 119.800 -0.166 0.000 2.353 89 Q HA 0.371 4.711 4.340 0.000 0.000 0.275 89 Q C -1.560 174.342 176.000 -0.163 0.000 1.029 89 Q CA -0.154 55.511 55.803 -0.231 0.000 0.848 89 Q CB 2.189 30.701 28.738 -0.378 0.000 1.390 89 Q HN 1.136 nan 8.270 nan 0.000 0.401 90 H N -0.835 118.096 119.070 -0.232 0.000 2.670 90 H HA 0.702 5.259 4.556 0.000 0.000 0.361 90 H C -0.835 174.279 175.328 -0.356 0.000 1.169 90 H CA -0.603 55.327 56.048 -0.196 0.000 1.198 90 H CB 1.949 31.611 29.762 -0.167 0.000 1.700 90 H HN 0.356 nan 8.280 nan 0.000 0.542 91 S N 1.163 116.633 115.700 -0.382 0.000 2.809 91 S HA 0.116 4.586 4.470 0.000 0.000 0.248 91 S C 1.322 175.651 174.600 -0.452 0.000 1.071 91 S CA -0.568 56.882 58.200 -1.250 0.000 1.059 91 S CB 0.087 62.490 63.200 -1.329 0.000 0.923 91 S HN 0.680 nan 8.310 nan 0.000 0.516 92 R N 3.153 123.771 120.500 0.196 0.000 2.055 92 R HA 0.085 4.425 4.340 0.000 0.000 0.226 92 R C 0.578 176.983 176.300 0.176 0.000 1.135 92 R CA 1.480 57.654 56.100 0.125 0.000 0.959 92 R CB 0.118 30.494 30.300 0.127 0.000 0.854 92 R HN 0.606 nan 8.270 nan 0.000 0.431 93 E N -1.203 119.232 120.200 0.391 0.000 2.437 93 E HA 0.222 4.572 4.350 0.000 0.000 0.280 93 E C -1.106 175.722 176.600 0.380 0.000 1.044 93 E CA -0.877 55.714 56.400 0.318 0.000 0.826 93 E CB 0.623 30.417 29.700 0.156 0.000 1.358 93 E HN -0.050 nan 8.360 nan 0.000 0.459 94 L N 2.078 123.379 121.223 0.130 0.000 2.499 94 L HA 0.239 4.579 4.340 0.000 0.000 0.273 94 L C -1.699 175.212 176.870 0.070 0.000 1.195 94 L CA -1.392 53.444 54.840 -0.008 0.000 0.882 94 L CB -0.132 41.871 42.059 -0.093 0.000 1.133 94 L HN 0.474 nan 8.230 nan 0.000 0.483 95 P HA 0.083 nan 4.420 nan 0.000 0.282 95 P C -1.058 176.324 177.300 0.136 0.000 1.249 95 P CA -0.601 62.505 63.100 0.010 0.000 0.806 95 P CB 0.612 32.322 31.700 0.017 0.000 0.984 96 W N 1.824 123.018 121.300 -0.178 0.000 2.210 96 W HA 0.316 4.976 4.660 0.000 0.000 0.330 96 W C 0.895 177.177 176.519 -0.395 0.000 1.334 96 W CA 0.070 57.132 57.345 -0.471 0.000 1.227 96 W CB -0.286 28.922 29.460 -0.419 0.000 1.178 96 W HN 0.358 nan 8.180 nan 0.000 0.560 97 T N -0.060 114.289 114.554 -0.342 0.000 2.896 97 T HA 0.752 5.102 4.350 0.000 0.000 0.297 97 T C -0.998 173.586 174.700 -0.194 0.000 1.108 97 T CA -0.836 61.218 62.100 -0.076 0.000 1.004 97 T CB 1.591 70.542 68.868 0.140 0.000 1.159 97 T HN 0.021 nan 8.240 nan 0.000 0.499 98 F N 0.444 120.400 119.950 0.010 0.000 2.432 98 F HA 0.687 5.214 4.527 0.000 0.000 0.329 98 F C 1.431 177.297 175.800 0.110 0.000 1.076 98 F CA -0.378 57.646 58.000 0.039 0.000 1.018 98 F CB 1.222 40.204 39.000 -0.030 0.000 1.201 98 F HN 1.022 nan 8.300 nan 0.000 0.489 99 G N 0.126 109.124 108.800 0.331 0.000 2.684 99 G HA2 0.337 4.297 3.960 0.000 0.000 0.255 99 G HA3 0.337 4.297 3.960 0.000 0.000 0.255 99 G C 1.010 176.121 174.900 0.353 0.000 1.219 99 G CA -0.210 45.052 45.100 0.270 0.000 0.901 99 G HN 0.943 nan 8.290 nan 0.000 0.548 100 G N -1.340 107.606 108.800 0.243 0.000 2.598 100 G HA2 0.471 4.431 3.960 0.000 0.000 0.215 100 G HA3 0.471 4.431 3.960 0.000 0.000 0.215 100 G C 0.976 175.984 174.900 0.180 0.000 1.131 100 G CA 0.942 46.172 45.100 0.217 0.000 0.785 100 G HN 1.996 nan 8.290 nan 0.000 0.539 101 G N -1.792 107.034 108.800 0.043 0.000 2.712 101 G HA2 0.163 4.123 3.960 0.000 0.000 0.686 101 G HA3 0.163 4.123 3.960 0.000 0.000 0.686 101 G C -0.596 174.237 174.900 -0.112 0.000 1.181 101 G CA -0.379 44.493 45.100 -0.380 0.000 0.762 101 G HN 0.615 nan 8.290 nan 0.000 0.641 102 T N 2.092 116.594 114.554 -0.086 0.000 2.847 102 T HA 0.499 4.850 4.350 0.000 0.000 0.291 102 T C 0.187 174.931 174.700 0.073 0.000 0.998 102 T CA -0.606 61.526 62.100 0.054 0.000 0.967 102 T CB 1.563 70.517 68.868 0.144 0.000 0.954 102 T HN 0.707 nan 8.240 nan 0.000 0.441 103 K N 3.363 123.797 120.400 0.056 0.000 2.276 103 K HA 0.473 4.793 4.320 0.000 0.000 0.285 103 K C -0.821 175.855 176.600 0.126 0.000 1.062 103 K CA -0.773 55.560 56.287 0.076 0.000 0.918 103 K CB 0.469 32.998 32.500 0.049 0.000 1.055 103 K HN 0.324 nan 8.250 nan 0.000 0.477 104 L N 5.457 126.794 121.223 0.190 0.000 2.287 104 L HA 0.303 4.643 4.340 0.000 0.000 0.287 104 L C -0.790 176.169 176.870 0.148 0.000 1.022 104 L CA 0.045 54.993 54.840 0.180 0.000 0.814 104 L CB 1.083 43.297 42.059 0.259 0.000 1.217 104 L HN 0.734 nan 8.230 nan 0.000 0.420 105 E N 4.225 124.499 120.200 0.122 0.000 2.221 105 E HA 0.550 4.900 4.350 0.000 0.000 0.268 105 E C -1.144 175.526 176.600 0.117 0.000 0.933 105 E CA -0.947 55.534 56.400 0.135 0.000 0.809 105 E CB 2.082 31.884 29.700 0.170 0.000 1.190 105 E HN 0.488 nan 8.360 nan 0.000 0.406 106 I N 2.475 123.111 120.570 0.111 0.000 2.331 106 I HA 0.153 4.323 4.170 0.000 0.000 0.292 106 I C -0.283 175.892 176.117 0.096 0.000 0.998 106 I CA -0.602 60.734 61.300 0.061 0.000 1.267 106 I CB 1.007 39.004 38.000 -0.004 0.000 1.386 106 I HN 0.409 nan 8.210 nan 0.000 0.476 107 N N 7.224 125.962 118.700 0.062 0.000 2.488 107 N HA 0.522 5.262 4.740 0.000 0.000 0.274 107 N C -0.322 175.096 175.510 -0.154 0.000 1.111 107 N CA -0.430 52.655 53.050 0.058 0.000 0.974 107 N CB 1.132 39.669 38.487 0.084 0.000 1.089 107 N HN 0.592 nan 8.380 nan 0.000 0.465 108 R N -0.262 119.972 120.500 -0.444 0.000 2.870 108 R HA 0.812 5.153 4.340 0.000 0.000 0.262 108 R C -1.053 175.036 176.300 -0.351 0.000 1.112 108 R CA -1.095 54.736 56.100 -0.450 0.000 0.976 108 R CB 0.303 30.283 30.300 -0.534 0.000 1.261 108 R HN 0.330 nan 8.270 nan 0.000 0.453 109 A N 0.989 123.704 122.820 -0.174 0.000 2.462 109 A HA 0.226 4.546 4.320 0.000 0.000 0.243 109 A C -0.615 177.036 177.584 0.112 0.000 1.076 109 A CA -0.239 51.795 52.037 -0.006 0.000 0.773 109 A CB -0.189 18.816 19.000 0.008 0.000 1.010 109 A HN 0.633 nan 8.150 nan 0.000 0.493 110 D N 0.542 121.101 120.400 0.264 0.000 2.548 110 D HA 0.377 5.017 4.640 0.000 0.000 0.231 110 D C 0.174 176.645 176.300 0.285 0.000 1.142 110 D CA 1.766 55.987 54.000 0.369 0.000 0.866 110 D CB 0.586 41.548 40.800 0.271 0.000 1.190 110 D HN 0.784 nan 8.370 nan 0.000 0.469 111 A N 1.039 124.069 122.820 0.349 0.000 2.459 111 A HA 0.680 5.000 4.320 0.000 0.000 0.296 111 A C -0.501 177.198 177.584 0.191 0.000 1.039 111 A CA -0.655 51.520 52.037 0.229 0.000 0.698 111 A CB 1.510 20.624 19.000 0.191 0.000 1.261 111 A HN 0.555 nan 8.150 nan 0.000 0.405 112 A N 3.589 126.479 122.820 0.117 0.000 2.371 112 A HA 0.722 5.043 4.320 0.000 0.000 0.257 112 A C -2.216 175.377 177.584 0.014 0.000 1.089 112 A CA -1.239 50.817 52.037 0.032 0.000 0.794 112 A CB -0.334 18.701 19.000 0.059 0.000 1.029 112 A HN 0.598 nan 8.150 nan 0.000 0.488 113 P HA 0.213 nan 4.420 nan 0.000 0.274 113 P C -0.512 176.821 177.300 0.055 0.000 1.231 113 P CA -0.005 63.130 63.100 0.058 0.000 0.790 113 P CB 0.637 32.284 31.700 -0.089 0.000 0.951 114 T N 1.703 116.317 114.554 0.100 0.000 2.738 114 T HA 0.288 4.638 4.350 0.000 0.000 0.298 114 T C 0.146 174.904 174.700 0.097 0.000 0.962 114 T CA -0.310 61.839 62.100 0.081 0.000 0.972 114 T CB 0.172 69.090 68.868 0.083 0.000 0.928 114 T HN 0.082 nan 8.240 nan 0.000 0.474 115 V N 3.849 123.797 119.914 0.056 0.000 2.439 115 V HA 0.541 4.661 4.120 0.000 0.000 0.282 115 V C 0.154 176.280 176.094 0.052 0.000 1.039 115 V CA -0.601 61.726 62.300 0.044 0.000 0.913 115 V CB 1.470 33.276 31.823 -0.029 0.000 0.983 115 V HN 0.931 nan 8.190 nan 0.000 0.460 116 S N 5.091 120.854 115.700 0.105 0.000 2.538 116 S HA 0.682 5.152 4.470 0.000 0.000 0.288 116 S C -0.626 173.930 174.600 -0.074 0.000 1.108 116 S CA -0.442 57.770 58.200 0.021 0.000 0.971 116 S CB 2.029 65.352 63.200 0.204 0.000 1.041 116 S HN 0.660 nan 8.310 nan 0.000 0.483 117 I N 2.622 123.021 120.570 -0.285 0.000 2.493 117 I HA 0.605 4.775 4.170 0.000 0.000 0.298 117 I C -1.826 173.980 176.117 -0.518 0.000 0.998 117 I CA -1.083 60.121 61.300 -0.160 0.000 1.137 117 I CB 0.908 38.962 38.000 0.091 0.000 1.310 117 I HN 0.565 nan 8.210 nan 0.000 0.445 118 F N 7.273 127.232 119.950 0.015 0.000 2.496 118 F HA 0.493 5.020 4.527 0.000 0.000 0.341 118 F C -2.263 173.421 175.800 -0.192 0.000 1.134 118 F CA -2.178 55.756 58.000 -0.109 0.000 0.968 118 F CB 1.138 40.071 39.000 -0.113 0.000 1.205 118 F HN 0.251 nan 8.300 nan 0.000 0.436 119 P HA 0.143 nan 4.420 nan 0.000 0.271 119 P C -2.519 174.617 177.300 -0.274 0.000 1.233 119 P CA -1.028 61.731 63.100 -0.568 0.000 0.789 119 P CB -0.047 31.096 31.700 -0.929 0.000 0.951 120 P HA -0.011 nan 4.420 nan 0.000 0.265 120 P C -0.071 177.112 177.300 -0.196 0.000 1.187 120 P CA 0.270 63.180 63.100 -0.316 0.000 0.766 120 P CB -0.006 31.382 31.700 -0.520 0.000 0.820 121 S N 1.005 116.626 115.700 -0.131 0.000 2.579 121 S HA 0.046 4.516 4.470 0.000 0.000 0.275 121 S C 1.464 176.018 174.600 -0.077 0.000 1.345 121 S CA 0.214 58.364 58.200 -0.083 0.000 1.031 121 S CB 0.236 63.400 63.200 -0.062 0.000 0.892 121 S HN 0.506 nan 8.310 nan 0.000 0.529 122 S N 1.555 117.226 115.700 -0.048 0.000 2.402 122 S HA -0.166 4.304 4.470 0.000 0.000 0.229 122 S C 1.357 175.939 174.600 -0.030 0.000 1.021 122 S CA 1.077 59.258 58.200 -0.031 0.000 0.974 122 S CB -0.779 62.411 63.200 -0.015 0.000 0.800 122 S HN 0.827 nan 8.310 nan 0.000 0.484 123 E N 1.554 121.735 120.200 -0.032 0.000 2.058 123 E HA -0.194 4.157 4.350 0.000 0.000 0.194 123 E C 2.294 178.872 176.600 -0.037 0.000 0.997 123 E CA 1.517 57.900 56.400 -0.029 0.000 0.801 123 E CB -0.327 29.357 29.700 -0.028 0.000 0.746 123 E HN 0.733 nan 8.360 nan 0.000 0.450 124 Q N 0.387 120.154 119.800 -0.054 0.000 2.084 124 Q HA -0.162 4.178 4.340 0.000 0.000 0.202 124 Q C 2.184 178.145 176.000 -0.064 0.000 0.978 124 Q CA 1.076 56.840 55.803 -0.066 0.000 0.844 124 Q CB -0.055 28.627 28.738 -0.093 0.000 0.898 124 Q HN 0.305 nan 8.270 nan 0.000 0.426 125 L N 0.094 121.276 121.223 -0.069 0.000 2.042 125 L HA -0.200 4.140 4.340 0.000 0.000 0.210 125 L C 2.481 179.342 176.870 -0.016 0.000 1.076 125 L CA 1.582 56.395 54.840 -0.045 0.000 0.749 125 L CB -0.644 41.399 42.059 -0.028 0.000 0.893 125 L HN 0.275 nan 8.230 nan 0.000 0.432 126 T N -0.814 113.731 114.554 -0.015 0.000 2.699 126 T HA -0.208 4.142 4.350 0.000 0.000 0.268 126 T C 1.946 176.640 174.700 -0.010 0.000 1.036 126 T CA 1.777 63.872 62.100 -0.008 0.000 1.147 126 T CB -0.316 68.546 68.868 -0.010 0.000 0.862 126 T HN 0.553 nan 8.240 nan 0.000 0.446 127 S N 0.208 115.897 115.700 -0.017 0.000 2.607 127 S HA 0.328 4.798 4.470 0.000 0.000 0.224 127 S C 1.814 176.405 174.600 -0.015 0.000 0.969 127 S CA 0.684 58.874 58.200 -0.017 0.000 0.927 127 S CB -0.233 62.954 63.200 -0.022 0.000 0.772 127 S HN 0.787 nan 8.310 nan 0.000 0.533 128 G N -0.219 108.573 108.800 -0.013 0.000 2.175 128 G HA2 -0.066 3.895 3.960 0.000 0.000 0.244 128 G HA3 -0.066 3.895 3.960 0.000 0.000 0.244 128 G C 0.322 175.214 174.900 -0.013 0.000 0.982 128 G CA -0.229 44.868 45.100 -0.005 0.000 0.641 128 G HN 1.107 nan 8.290 nan 0.000 0.527 129 G N -0.810 107.970 108.800 -0.035 0.000 2.461 129 G HA2 0.845 4.805 3.960 0.000 0.000 0.329 129 G HA3 0.845 4.805 3.960 0.000 0.000 0.329 129 G C -0.234 174.604 174.900 -0.103 0.000 1.170 129 G CA -0.088 44.978 45.100 -0.056 0.000 0.935 129 G HN 1.692 nan 8.290 nan 0.000 0.492 130 A N 0.600 123.335 122.820 -0.141 0.000 2.684 130 A HA 0.634 4.955 4.320 0.000 0.000 0.289 130 A C -0.267 177.156 177.584 -0.268 0.000 1.139 130 A CA -0.447 51.420 52.037 -0.283 0.000 0.793 130 A CB 0.746 19.530 19.000 -0.360 0.000 1.334 130 A HN 0.680 nan 8.150 nan 0.000 0.408 131 S N 0.888 116.439 115.700 -0.248 0.000 2.480 131 S HA 0.574 5.044 4.470 0.000 0.000 0.286 131 S C 0.109 174.564 174.600 -0.240 0.000 1.180 131 S CA -0.480 57.588 58.200 -0.220 0.000 1.075 131 S CB 1.407 64.514 63.200 -0.155 0.000 0.996 131 S HN 0.634 nan 8.310 nan 0.000 0.487 132 V N 3.869 123.633 119.914 -0.249 0.000 2.427 132 V HA 0.497 4.617 4.120 0.000 0.000 0.286 132 V C -0.177 175.899 176.094 -0.030 0.000 1.034 132 V CA -0.659 61.574 62.300 -0.112 0.000 0.893 132 V CB 1.424 33.213 31.823 -0.057 0.000 0.982 132 V HN 0.648 nan 8.190 nan 0.000 0.452 133 V N 3.591 123.595 119.914 0.150 0.000 2.555 133 V HA 0.463 4.583 4.120 0.000 0.000 0.302 133 V C -0.328 175.878 176.094 0.187 0.000 1.038 133 V CA -0.479 61.865 62.300 0.073 0.000 0.887 133 V CB 1.883 33.573 31.823 -0.222 0.000 0.991 133 V HN 1.019 nan 8.190 nan 0.000 0.434 134 c N 6.018 124.687 118.600 0.115 0.000 2.369 134 c HA 0.754 5.324 4.570 0.000 0.000 0.322 134 c C -0.838 173.184 174.090 -0.113 0.000 1.258 134 c CA -0.656 55.671 56.329 -0.004 0.000 1.487 134 c CB 0.036 42.490 42.510 -0.094 0.000 2.165 134 c HN 0.673 nan 8.230 nan 0.000 0.483 135 F N 5.960 126.042 119.950 0.220 0.000 2.415 135 F HA 0.634 5.161 4.527 0.000 0.000 0.348 135 F C -0.061 175.800 175.800 0.101 0.000 1.119 135 F CA -0.993 57.101 58.000 0.157 0.000 1.069 135 F CB 1.186 40.303 39.000 0.196 0.000 1.124 135 F HN 0.224 nan 8.300 nan 0.000 0.472 136 L N 4.902 126.297 121.223 0.288 0.000 2.301 136 L HA 0.411 4.751 4.340 0.000 0.000 0.278 136 L C -0.600 176.504 176.870 0.389 0.000 1.022 136 L CA -0.423 54.540 54.840 0.205 0.000 0.854 136 L CB 0.368 42.425 42.059 -0.003 0.000 1.226 136 L HN 0.422 nan 8.230 nan 0.000 0.429 137 N N 2.278 121.161 118.700 0.306 0.000 2.362 137 N HA 0.367 5.107 4.740 0.000 0.000 0.298 137 N C -0.305 175.319 175.510 0.189 0.000 1.048 137 N CA -0.744 52.436 53.050 0.217 0.000 0.858 137 N CB 1.256 39.816 38.487 0.121 0.000 1.218 137 N HN 0.376 nan 8.380 nan 0.000 0.488 138 N N -0.104 118.625 118.700 0.047 0.000 2.708 138 N HA -0.208 4.532 4.740 0.000 0.000 0.255 138 N C -1.219 174.331 175.510 0.067 0.000 1.046 138 N CA 0.622 53.668 53.050 -0.007 0.000 0.715 138 N CB -1.615 36.880 38.487 0.015 0.000 0.895 138 N HN 0.483 nan 8.380 nan 0.000 0.545 139 F N -1.996 118.011 119.950 0.095 0.000 2.557 139 F HA 0.856 5.383 4.527 -0.000 0.000 0.336 139 F C -0.180 175.794 175.800 0.290 0.000 1.058 139 F CA -1.450 56.579 58.000 0.050 0.000 0.988 139 F CB 1.188 40.049 39.000 -0.232 0.000 1.275 139 F HN 0.018 nan 8.300 nan 0.000 0.488 140 Y N 1.703 122.250 120.300 0.412 0.000 2.480 140 Y HA 0.453 5.003 4.550 -0.000 0.000 0.329 140 Y C -2.891 173.348 175.900 0.566 0.000 1.127 140 Y CA -2.253 56.116 58.100 0.448 0.000 1.037 140 Y CB 2.311 40.924 38.460 0.255 0.000 1.320 140 Y HN 0.519 nan 8.280 nan 0.000 0.446 141 P HA 0.096 nan 4.420 nan 0.000 0.277 141 P C 0.014 177.311 177.300 -0.004 0.000 1.276 141 P CA -0.064 62.644 63.100 -0.654 0.000 0.788 141 P CB 1.259 32.629 31.700 -0.550 0.000 1.114 142 K N -0.233 119.970 120.400 -0.328 0.000 2.063 142 K HA -0.167 4.153 4.320 0.000 0.000 0.208 142 K C 0.425 177.156 176.600 0.218 0.000 1.048 142 K CA 1.187 57.272 56.287 -0.337 0.000 0.928 142 K CB -0.648 31.183 32.500 -1.116 0.000 0.713 142 K HN 0.440 nan 8.250 nan 0.000 0.442 143 D N 0.493 120.907 120.400 0.024 0.000 2.487 143 D HA 0.126 4.766 4.640 0.000 0.000 0.243 143 D C -0.740 175.693 176.300 0.222 0.000 1.154 143 D CA 0.588 54.647 54.000 0.098 0.000 0.876 143 D CB 0.364 41.139 40.800 -0.042 0.000 1.161 143 D HN 0.196 nan 8.370 nan 0.000 0.478 144 I N 2.796 123.551 120.570 0.309 0.000 2.908 144 I HA 0.327 4.497 4.170 0.000 0.000 0.300 144 I C -1.625 174.549 176.117 0.096 0.000 1.385 144 I CA -0.798 60.567 61.300 0.107 0.000 1.004 144 I CB 1.733 39.576 38.000 -0.262 0.000 1.309 144 I HN 0.356 nan 8.210 nan 0.000 0.449 145 N N 4.193 122.884 118.700 -0.014 0.000 2.240 145 N HA 0.564 5.304 4.740 0.000 0.000 0.302 145 N C -1.700 173.752 175.510 -0.096 0.000 1.106 145 N CA -0.423 52.614 53.050 -0.022 0.000 0.778 145 N CB 3.069 41.559 38.487 0.005 0.000 1.431 145 N HN 0.265 nan 8.380 nan 0.000 0.479 146 V N 0.889 120.743 119.914 -0.100 0.000 2.680 146 V HA 0.482 4.602 4.120 0.000 0.000 0.309 146 V C -0.846 175.177 176.094 -0.119 0.000 1.052 146 V CA -0.570 61.631 62.300 -0.166 0.000 0.908 146 V CB 2.047 33.743 31.823 -0.212 0.000 1.001 146 V HN 0.602 nan 8.190 nan 0.000 0.431 147 K N 4.818 125.101 120.400 -0.195 0.000 2.397 147 K HA 0.471 4.791 4.320 0.000 0.000 0.253 147 K C -1.934 174.523 176.600 -0.239 0.000 0.932 147 K CA -0.597 55.622 56.287 -0.113 0.000 0.795 147 K CB 1.510 33.961 32.500 -0.082 0.000 1.159 147 K HN 0.692 nan 8.250 nan 0.000 0.424 148 W N 3.352 124.634 121.300 -0.030 0.000 2.433 148 W HA 0.399 5.059 4.660 0.001 0.000 0.315 148 W C -0.224 176.260 176.519 -0.057 0.000 1.087 148 W CA -0.460 56.867 57.345 -0.029 0.000 1.205 148 W CB 1.356 30.812 29.460 -0.005 0.000 1.288 148 W HN 0.249 nan 8.180 nan 0.000 0.504 149 K N 3.990 124.465 120.400 0.125 0.000 2.345 149 K HA 0.609 4.929 4.320 0.000 0.000 0.255 149 K C -0.917 175.638 176.600 -0.075 0.000 0.934 149 K CA -0.762 55.526 56.287 0.001 0.000 0.801 149 K CB 1.916 34.381 32.500 -0.058 0.000 1.137 149 K HN 0.346 nan 8.250 nan 0.000 0.424 150 I N 2.881 123.334 120.570 -0.195 0.000 2.410 150 I HA 0.110 4.280 4.170 0.000 0.000 0.286 150 I C -0.601 175.275 176.117 -0.401 0.000 1.009 150 I CA -0.531 60.499 61.300 -0.450 0.000 1.111 150 I CB 1.621 39.293 38.000 -0.547 0.000 1.262 150 I HN 0.658 nan 8.210 nan 0.000 0.443 151 D N 5.508 125.687 120.400 -0.369 0.000 2.686 151 D HA -0.201 4.439 4.640 0.000 0.000 0.235 151 D C 1.200 177.413 176.300 -0.144 0.000 1.160 151 D CA 1.704 55.580 54.000 -0.208 0.000 0.645 151 D CB -0.842 39.887 40.800 -0.118 0.000 1.039 151 D HN 1.143 nan 8.370 nan 0.000 0.423 152 G N -1.254 107.462 108.800 -0.140 0.000 2.168 152 G HA2 -0.314 3.646 3.960 0.000 0.000 0.263 152 G HA3 -0.314 3.646 3.960 0.000 0.000 0.263 152 G C 0.311 175.161 174.900 -0.084 0.000 0.977 152 G CA 0.585 45.627 45.100 -0.097 0.000 0.659 152 G HN 0.584 nan 8.290 nan 0.000 0.533 153 S N -0.091 115.545 115.700 -0.105 0.000 2.454 153 S HA 0.505 4.976 4.470 0.000 0.000 0.306 153 S C -0.009 174.549 174.600 -0.070 0.000 1.100 153 S CA -0.594 57.556 58.200 -0.083 0.000 1.087 153 S CB 2.118 65.262 63.200 -0.094 0.000 1.019 153 S HN 0.480 nan 8.310 nan 0.000 0.480 154 E N 1.635 121.813 120.200 -0.036 0.000 2.415 154 E HA 0.117 4.467 4.350 0.000 0.000 0.263 154 E C -0.158 176.446 176.600 0.006 0.000 0.995 154 E CA -0.179 56.218 56.400 -0.004 0.000 0.915 154 E CB 0.469 30.170 29.700 0.001 0.000 0.951 154 E HN 0.305 nan 8.360 nan 0.000 0.449 155 R N 3.266 123.797 120.500 0.050 0.000 2.360 155 R HA 0.152 4.492 4.340 0.000 0.000 0.318 155 R C -0.128 176.220 176.300 0.080 0.000 0.950 155 R CA -0.016 56.111 56.100 0.045 0.000 0.837 155 R CB 0.937 31.257 30.300 0.033 0.000 1.165 155 R HN 0.640 nan 8.270 nan 0.000 0.458 156 Q N 1.611 121.439 119.800 0.046 0.000 2.390 156 Q HA 0.275 4.615 4.340 0.000 0.000 0.216 156 Q C -0.244 175.773 176.000 0.029 0.000 0.916 156 Q CA 0.219 56.054 55.803 0.053 0.000 0.911 156 Q CB 0.437 29.200 28.738 0.042 0.000 1.035 156 Q HN 0.534 nan 8.270 nan 0.000 0.541 157 N N 0.339 119.044 118.700 0.008 0.000 2.513 157 N HA 0.202 4.942 4.740 0.000 0.000 0.268 157 N C 0.517 176.007 175.510 -0.034 0.000 1.180 157 N CA 1.176 54.223 53.050 -0.005 0.000 0.948 157 N CB 1.153 39.638 38.487 -0.003 0.000 1.083 157 N HN 0.421 nan 8.380 nan 0.000 0.455 158 G N -0.139 108.638 108.800 -0.037 0.000 2.141 158 G HA2 -0.234 3.727 3.960 0.000 0.000 0.242 158 G HA3 -0.234 3.727 3.960 0.000 0.000 0.242 158 G C -0.365 174.469 174.900 -0.109 0.000 0.982 158 G CA -0.050 45.010 45.100 -0.067 0.000 0.662 158 G HN 0.457 nan 8.290 nan 0.000 0.527 159 V N 1.442 121.312 119.914 -0.075 0.000 2.370 159 V HA 0.673 4.794 4.120 0.000 0.000 0.279 159 V C 0.495 176.593 176.094 0.007 0.000 1.029 159 V CA -0.438 61.825 62.300 -0.062 0.000 0.870 159 V CB 1.500 33.342 31.823 0.031 0.000 0.984 159 V HN 0.308 nan 8.190 nan 0.000 0.451 160 L N 5.519 126.748 121.223 0.010 0.000 2.356 160 L HA 0.620 4.960 4.340 0.000 0.000 0.277 160 L C -0.467 176.440 176.870 0.061 0.000 0.996 160 L CA -0.547 54.318 54.840 0.042 0.000 0.822 160 L CB 2.026 44.102 42.059 0.028 0.000 1.256 160 L HN 0.542 nan 8.230 nan 0.000 0.413 161 N N 1.433 120.172 118.700 0.066 0.000 2.361 161 N HA 0.461 5.202 4.740 0.000 0.000 0.302 161 N C -1.027 174.520 175.510 0.062 0.000 1.074 161 N CA -0.412 52.644 53.050 0.009 0.000 0.850 161 N CB 2.290 40.714 38.487 -0.105 0.000 1.228 161 N HN 0.413 nan 8.380 nan 0.000 0.491 162 S N 1.345 117.067 115.700 0.037 0.000 2.672 162 S HA 0.433 4.903 4.470 0.000 0.000 0.291 162 S C -1.391 173.309 174.600 0.166 0.000 1.145 162 S CA -0.755 57.538 58.200 0.156 0.000 1.013 162 S CB 0.584 63.872 63.200 0.146 0.000 1.017 162 S HN 0.396 nan 8.310 nan 0.000 0.487 163 W N 4.116 125.506 121.300 0.150 0.000 2.417 163 W HA 0.284 4.944 4.660 -0.000 0.000 0.317 163 W C 0.872 177.480 176.519 0.148 0.000 1.121 163 W CA -0.551 56.901 57.345 0.178 0.000 1.208 163 W CB 1.664 31.223 29.460 0.164 0.000 1.253 163 W HN 0.767 nan 8.180 nan 0.000 0.533 164 T N -0.416 114.354 114.554 0.361 0.000 2.813 164 T HA 0.087 4.438 4.350 0.000 0.000 0.297 164 T C 0.181 175.044 174.700 0.271 0.000 1.036 164 T CA -0.679 61.558 62.100 0.229 0.000 1.044 164 T CB 1.210 70.150 68.868 0.120 0.000 0.993 164 T HN 0.260 nan 8.240 nan 0.000 0.535 165 D N 0.960 121.457 120.400 0.161 0.000 2.362 165 D HA 0.049 4.689 4.640 0.000 0.000 0.242 165 D C 0.476 176.783 176.300 0.012 0.000 1.132 165 D CA -0.121 53.961 54.000 0.135 0.000 0.907 165 D CB 0.576 41.423 40.800 0.078 0.000 1.195 165 D HN 0.669 nan 8.370 nan 0.000 0.429 166 Q N 1.227 120.971 119.800 -0.092 0.000 2.398 166 Q HA -0.137 4.203 4.340 0.000 0.000 0.329 166 Q C -0.565 175.281 176.000 -0.256 0.000 1.079 166 Q CA 0.400 55.916 55.803 -0.477 0.000 1.041 166 Q CB 0.355 28.887 28.738 -0.344 0.000 1.084 166 Q HN 0.300 nan 8.270 nan 0.000 0.386 167 D N 1.210 121.438 120.400 -0.288 0.000 2.424 167 D HA -0.027 4.613 4.640 0.000 0.000 0.244 167 D C 0.843 177.076 176.300 -0.112 0.000 1.134 167 D CA 0.610 54.515 54.000 -0.159 0.000 0.881 167 D CB 0.853 41.562 40.800 -0.152 0.000 1.191 167 D HN 0.580 nan 8.370 nan 0.000 0.445 168 S N 2.898 118.559 115.700 -0.065 0.000 2.481 168 S HA -0.071 4.399 4.470 0.000 0.000 0.231 168 S C 1.349 175.929 174.600 -0.033 0.000 0.996 168 S CA 0.594 58.773 58.200 -0.035 0.000 0.942 168 S CB 0.062 63.254 63.200 -0.013 0.000 0.768 168 S HN 0.474 nan 8.310 nan 0.000 0.520 169 K N 0.860 121.233 120.400 -0.046 0.000 2.244 169 K HA 0.074 4.394 4.320 0.000 0.000 0.200 169 K C 0.938 177.507 176.600 -0.052 0.000 1.052 169 K CA 1.124 57.387 56.287 -0.040 0.000 0.980 169 K CB 0.158 32.638 32.500 -0.035 0.000 0.838 169 K HN 0.553 nan 8.250 nan 0.000 0.481 170 D N -1.772 118.586 120.400 -0.070 0.000 2.520 170 D HA 0.085 4.725 4.640 0.000 0.000 0.223 170 D C -0.023 176.211 176.300 -0.109 0.000 1.186 170 D CA -0.008 53.946 54.000 -0.077 0.000 0.821 170 D CB 0.674 41.439 40.800 -0.060 0.000 1.072 170 D HN -0.128 nan 8.370 nan 0.000 0.518 171 S N -0.686 114.935 115.700 -0.132 0.000 3.261 171 S HA -0.188 4.282 4.470 0.000 0.000 0.287 171 S C 0.644 175.122 174.600 -0.204 0.000 1.281 171 S CA 1.100 59.197 58.200 -0.173 0.000 1.053 171 S CB -2.553 60.550 63.200 -0.163 0.000 1.251 171 S HN 0.870 nan 8.310 nan 0.000 0.659 172 T N -0.853 113.589 114.554 -0.186 0.000 2.816 172 T HA 0.649 4.999 4.350 0.000 0.000 0.282 172 T C -0.105 174.312 174.700 -0.472 0.000 0.993 172 T CA -0.401 61.606 62.100 -0.155 0.000 0.994 172 T CB 0.645 69.462 68.868 -0.084 0.000 1.025 172 T HN 0.199 nan 8.240 nan 0.000 0.529 173 Y N -0.509 119.615 120.300 -0.294 0.000 2.528 173 Y HA 0.618 5.168 4.550 0.000 0.000 0.335 173 Y C 0.652 176.060 175.900 -0.820 0.000 1.093 173 Y CA -0.835 56.993 58.100 -0.453 0.000 1.134 173 Y CB 2.316 40.550 38.460 -0.377 0.000 1.253 173 Y HN 0.742 nan 8.280 nan 0.000 0.478 174 S N 2.509 118.085 115.700 -0.207 0.000 2.570 174 S HA 0.668 5.138 4.470 0.000 0.000 0.286 174 S C -1.227 173.508 174.600 0.225 0.000 1.099 174 S CA -0.903 57.304 58.200 0.011 0.000 0.913 174 S CB 1.770 64.987 63.200 0.028 0.000 1.085 174 S HN 0.625 nan 8.310 nan 0.000 0.480 175 M N 2.005 121.790 119.600 0.308 0.000 2.386 175 M HA 0.449 4.930 4.480 0.000 0.000 0.293 175 M C -1.146 175.229 176.300 0.126 0.000 1.120 175 M CA -0.368 54.953 55.300 0.034 0.000 0.909 175 M CB 2.091 34.454 32.600 -0.395 0.000 1.661 175 M HN 0.638 nan 8.290 nan 0.000 0.452 176 S N 1.754 117.531 115.700 0.128 0.000 2.480 176 S HA 0.541 5.012 4.470 0.000 0.000 0.286 176 S C -0.871 173.777 174.600 0.080 0.000 1.180 176 S CA -0.315 58.019 58.200 0.224 0.000 1.075 176 S CB 1.146 64.513 63.200 0.280 0.000 0.996 176 S HN 0.656 nan 8.310 nan 0.000 0.487 177 S N 3.177 118.941 115.700 0.107 0.000 2.552 177 S HA 0.625 5.095 4.470 0.000 0.000 0.314 177 S C -0.994 173.774 174.600 0.280 0.000 1.099 177 S CA -0.516 57.807 58.200 0.205 0.000 1.070 177 S CB 0.912 64.283 63.200 0.285 0.000 0.998 177 S HN 0.716 nan 8.310 nan 0.000 0.474 178 T N 5.251 119.881 114.554 0.127 0.000 2.786 178 T HA 0.414 4.764 4.350 0.000 0.000 0.283 178 T C -0.846 173.709 174.700 -0.241 0.000 0.992 178 T CA -0.441 61.636 62.100 -0.038 0.000 0.954 178 T CB 1.034 69.876 68.868 -0.043 0.000 0.934 178 T HN 0.523 nan 8.240 nan 0.000 0.440 179 L N 4.222 125.096 121.223 -0.582 0.000 2.255 179 L HA 0.513 4.853 4.340 0.000 0.000 0.289 179 L C -0.198 176.438 176.870 -0.390 0.000 1.046 179 L CA 0.157 54.567 54.840 -0.716 0.000 0.816 179 L CB 0.583 41.795 42.059 -1.411 0.000 1.197 179 L HN 0.558 nan 8.230 nan 0.000 0.427 180 T N 6.770 121.179 114.554 -0.241 0.000 2.749 180 T HA 0.612 4.962 4.350 0.000 0.000 0.287 180 T C -0.095 174.542 174.700 -0.106 0.000 0.970 180 T CA -0.215 61.792 62.100 -0.155 0.000 0.980 180 T CB 0.521 69.324 68.868 -0.109 0.000 0.924 180 T HN 0.457 nan 8.240 nan 0.000 0.456 181 L N 2.218 123.394 121.223 -0.078 0.000 2.301 181 L HA 0.628 4.968 4.340 0.000 0.000 0.264 181 L C 1.006 177.876 176.870 0.001 0.000 1.016 181 L CA -1.318 53.520 54.840 -0.004 0.000 0.821 181 L CB 1.900 44.008 42.059 0.081 0.000 1.346 181 L HN 0.621 nan 8.230 nan 0.000 0.429 182 T N -3.127 111.449 114.554 0.036 0.000 2.860 182 T HA 0.107 4.457 4.350 0.000 0.000 0.299 182 T C 0.885 175.630 174.700 0.076 0.000 1.045 182 T CA -0.497 61.625 62.100 0.037 0.000 1.071 182 T CB 1.184 70.075 68.868 0.038 0.000 0.985 182 T HN 0.696 nan 8.240 nan 0.000 0.537 183 K N 0.488 120.923 120.400 0.059 0.000 2.074 183 K HA -0.209 4.111 4.320 0.000 0.000 0.209 183 K C 1.427 178.114 176.600 0.145 0.000 1.048 183 K CA 1.975 58.325 56.287 0.105 0.000 0.926 183 K CB -0.293 32.244 32.500 0.062 0.000 0.713 183 K HN 0.639 nan 8.250 nan 0.000 0.444 184 D N 0.776 121.230 120.400 0.091 0.000 2.084 184 D HA -0.155 4.486 4.640 0.000 0.000 0.194 184 D C 1.889 178.238 176.300 0.082 0.000 0.990 184 D CA 1.097 55.138 54.000 0.069 0.000 0.826 184 D CB -0.144 40.680 40.800 0.041 0.000 0.971 184 D HN 0.322 nan 8.370 nan 0.000 0.453 185 E N -0.176 120.093 120.200 0.115 0.000 2.058 185 E HA -0.212 4.138 4.350 0.000 0.000 0.194 185 E C 2.145 178.904 176.600 0.264 0.000 0.997 185 E CA 0.740 57.239 56.400 0.165 0.000 0.801 185 E CB -0.350 29.454 29.700 0.174 0.000 0.746 185 E HN 0.373 nan 8.360 nan 0.000 0.450 186 Y N 2.047 122.442 120.300 0.158 0.000 2.114 186 Y HA -0.221 4.329 4.550 0.000 0.000 0.282 186 Y C 1.842 177.874 175.900 0.220 0.000 1.165 186 Y CA 1.908 60.129 58.100 0.202 0.000 1.148 186 Y CB -0.114 38.374 38.460 0.046 0.000 0.972 186 Y HN 0.005 nan 8.280 nan 0.000 0.504 187 E N -0.522 119.691 120.200 0.022 0.000 2.478 187 E HA -0.101 4.249 4.350 0.000 0.000 0.198 187 E C 1.953 178.489 176.600 -0.106 0.000 1.046 187 E CA 0.131 56.487 56.400 -0.074 0.000 0.870 187 E CB -0.030 29.684 29.700 0.023 0.000 0.818 187 E HN 0.400 nan 8.360 nan 0.000 0.527 188 R N -0.009 120.402 120.500 -0.148 0.000 2.297 188 R HA 0.043 4.383 4.340 0.000 0.000 0.197 188 R C 0.156 176.083 176.300 -0.621 0.000 0.943 188 R CA 0.406 56.294 56.100 -0.354 0.000 1.038 188 R CB 0.318 30.375 30.300 -0.406 0.000 0.957 188 R HN 0.120 nan 8.270 nan 0.000 0.484 189 H N -2.402 116.635 119.070 -0.057 0.000 2.894 189 H HA 0.137 4.693 4.556 0.000 0.000 0.368 189 H C -0.191 175.077 175.328 -0.100 0.000 1.181 189 H CA -0.697 55.282 56.048 -0.116 0.000 1.146 189 H CB 1.909 31.542 29.762 -0.215 0.000 1.839 189 H HN -0.128 nan 8.280 nan 0.000 0.557 190 N N -0.081 118.609 118.700 -0.017 0.000 2.591 190 N HA -0.065 4.675 4.740 0.000 0.000 0.200 190 N C -0.010 175.478 175.510 -0.036 0.000 1.040 190 N CA 0.330 53.378 53.050 -0.004 0.000 0.911 190 N CB 0.652 39.129 38.487 -0.015 0.000 1.259 190 N HN 0.329 nan 8.380 nan 0.000 0.438 191 S N -0.384 115.187 115.700 -0.215 0.000 2.442 191 S HA 0.423 4.894 4.470 0.000 0.000 0.297 191 S C -1.601 172.663 174.600 -0.560 0.000 1.131 191 S CA -0.487 57.557 58.200 -0.260 0.000 1.092 191 S CB -0.057 63.037 63.200 -0.178 0.000 0.998 191 S HN 0.238 nan 8.310 nan 0.000 0.478 192 Y N 2.471 122.502 120.300 -0.449 0.000 2.331 192 Y HA 0.434 4.984 4.550 0.000 0.000 0.334 192 Y C 0.479 176.198 175.900 -0.300 0.000 0.960 192 Y CA -0.638 57.214 58.100 -0.414 0.000 1.130 192 Y CB 2.352 40.373 38.460 -0.732 0.000 1.164 192 Y HN 0.487 nan 8.280 nan 0.000 0.458 193 T N 2.641 117.195 114.554 0.000 0.000 2.861 193 T HA 0.309 4.659 4.350 0.000 0.000 0.287 193 T C -1.334 173.256 174.700 -0.183 0.000 1.003 193 T CA -0.559 61.498 62.100 -0.071 0.000 0.977 193 T CB 1.169 69.976 68.868 -0.103 0.000 0.996 193 T HN 0.726 nan 8.240 nan 0.000 0.448 194 c N 4.208 122.579 118.600 -0.381 0.000 2.298 194 c HA 0.588 5.158 4.570 0.000 0.000 0.323 194 c C -0.337 173.500 174.090 -0.422 0.000 1.284 194 c CA -0.436 55.453 56.329 -0.734 0.000 1.577 194 c CB -0.775 41.250 42.510 -0.808 0.000 2.249 194 c HN 0.904 nan 8.230 nan 0.000 0.497 195 E N 4.134 124.099 120.200 -0.392 0.000 2.176 195 E HA 0.577 4.927 4.350 0.000 0.000 0.267 195 E C -0.691 175.773 176.600 -0.227 0.000 0.893 195 E CA -0.322 55.934 56.400 -0.240 0.000 0.761 195 E CB 1.932 31.532 29.700 -0.166 0.000 1.133 195 E HN 0.815 nan 8.360 nan 0.000 0.409 196 A N 2.785 125.498 122.820 -0.179 0.000 2.276 196 A HA 0.495 4.815 4.320 0.000 0.000 0.316 196 A C -0.265 177.256 177.584 -0.105 0.000 1.229 196 A CA -0.456 51.482 52.037 -0.166 0.000 0.851 196 A CB 0.871 19.764 19.000 -0.178 0.000 1.165 196 A HN 0.478 nan 8.150 nan 0.000 0.513 197 T N 2.313 116.816 114.554 -0.085 0.000 2.779 197 T HA 0.587 4.938 4.350 0.000 0.000 0.280 197 T C -0.824 173.879 174.700 0.006 0.000 0.987 197 T CA 0.082 62.160 62.100 -0.036 0.000 0.966 197 T CB 0.513 69.357 68.868 -0.039 0.000 0.933 197 T HN 0.807 nan 8.240 nan 0.000 0.442 198 H N 0.963 119.981 119.070 -0.087 0.000 3.012 198 H HA 0.356 4.912 4.556 0.000 0.000 0.367 198 H C 0.914 176.226 175.328 -0.027 0.000 1.211 198 H CA -0.925 55.077 56.048 -0.077 0.000 1.139 198 H CB 1.492 31.189 29.762 -0.109 0.000 1.838 198 H HN 0.492 nan 8.280 nan 0.000 0.550 199 K N 0.280 120.399 120.400 -0.469 0.000 2.362 199 K HA -0.101 4.219 4.320 0.000 0.000 0.200 199 K C 0.918 177.500 176.600 -0.031 0.000 1.046 199 K CA 1.752 57.912 56.287 -0.210 0.000 0.952 199 K CB -0.086 32.276 32.500 -0.230 0.000 0.753 199 K HN 0.584 nan 8.250 nan 0.000 0.466 200 T N -2.214 112.421 114.554 0.135 0.000 3.051 200 T HA -0.026 4.324 4.350 0.000 0.000 0.269 200 T C 0.759 175.527 174.700 0.114 0.000 1.127 200 T CA 0.371 62.585 62.100 0.191 0.000 1.107 200 T CB 0.034 69.091 68.868 0.314 0.000 0.898 200 T HN 0.161 nan 8.240 nan 0.000 0.517 201 S N -1.300 114.451 115.700 0.086 0.000 2.536 201 S HA 0.435 4.905 4.470 0.000 0.000 0.271 201 S C 0.760 175.374 174.600 0.024 0.000 1.134 201 S CA -0.585 57.644 58.200 0.049 0.000 0.897 201 S CB 1.770 64.998 63.200 0.046 0.000 1.094 201 S HN 0.124 nan 8.310 nan 0.000 0.473 202 T N 2.229 116.791 114.554 0.014 0.000 2.915 202 T HA 0.026 4.376 4.350 0.000 0.000 0.269 202 T C 0.800 175.499 174.700 -0.002 0.000 1.071 202 T CA 1.430 63.532 62.100 0.003 0.000 1.132 202 T CB -0.217 68.653 68.868 0.003 0.000 0.878 202 T HN 0.755 nan 8.240 nan 0.000 0.479 203 S N 2.086 117.786 115.700 0.000 0.000 2.475 203 S HA 0.574 5.045 4.470 0.000 0.000 0.298 203 S C -2.920 171.673 174.600 -0.012 0.000 1.119 203 S CA -1.689 56.506 58.200 -0.008 0.000 1.085 203 S CB 1.620 64.815 63.200 -0.008 0.000 1.028 203 S HN 0.014 nan 8.310 nan 0.000 0.489 204 P HA 0.260 nan 4.420 nan 0.000 0.269 204 P C -0.715 176.559 177.300 -0.042 0.000 1.215 204 P CA -0.368 62.709 63.100 -0.039 0.000 0.780 204 P CB 0.303 31.970 31.700 -0.056 0.000 0.898 205 I N 1.702 122.241 120.570 -0.052 0.000 2.352 205 I HA 0.136 4.306 4.170 0.000 0.000 0.290 205 I C 0.177 176.245 176.117 -0.081 0.000 1.036 205 I CA -0.520 60.747 61.300 -0.055 0.000 1.336 205 I CB 0.860 38.831 38.000 -0.049 0.000 1.407 205 I HN -0.010 nan 8.210 nan 0.000 0.497 206 V N 7.324 127.195 119.914 -0.071 0.000 2.370 206 V HA 0.434 4.554 4.120 0.000 0.000 0.283 206 V C 0.050 176.100 176.094 -0.074 0.000 1.023 206 V CA -0.756 61.492 62.300 -0.086 0.000 0.857 206 V CB 1.373 33.154 31.823 -0.070 0.000 0.985 206 V HN 0.541 nan 8.190 nan 0.000 0.443 207 K N 2.634 122.978 120.400 -0.094 0.000 2.345 207 K HA 0.746 5.066 4.320 0.000 0.000 0.255 207 K C -0.715 175.859 176.600 -0.044 0.000 0.934 207 K CA -0.336 55.914 56.287 -0.061 0.000 0.801 207 K CB 2.282 34.743 32.500 -0.065 0.000 1.137 207 K HN 0.645 nan 8.250 nan 0.000 0.424 208 S N 2.030 117.735 115.700 0.007 0.000 2.588 208 S HA 0.836 5.306 4.470 0.000 0.000 0.275 208 S C -1.642 173.044 174.600 0.144 0.000 1.130 208 S CA -0.749 57.460 58.200 0.016 0.000 0.855 208 S CB 0.741 63.922 63.200 -0.032 0.000 1.116 208 S HN 0.454 nan 8.310 nan 0.000 0.472 209 F N 0.814 120.818 119.950 0.091 0.000 2.626 209 F HA 0.669 5.196 4.527 0.000 0.000 0.311 209 F C -0.886 174.999 175.800 0.141 0.000 1.088 209 F CA -1.041 57.015 58.000 0.093 0.000 0.949 209 F CB 1.060 40.111 39.000 0.085 0.000 1.322 209 F HN 0.332 nan 8.300 nan 0.000 0.461 210 N N 2.491 121.371 118.700 0.299 0.000 2.419 210 N HA 0.254 4.994 4.740 0.000 0.000 0.277 210 N C 0.623 176.373 175.510 0.400 0.000 1.006 210 N CA -0.569 52.615 53.050 0.224 0.000 0.923 210 N CB 2.344 40.903 38.487 0.120 0.000 1.140 210 N HN 0.858 nan 8.380 nan 0.000 0.488 211 R N 2.923 123.651 120.500 0.380 0.000 2.083 211 R HA -0.086 4.254 4.340 0.000 0.000 0.237 211 R C 1.062 177.472 176.300 0.184 0.000 1.137 211 R CA 1.424 57.729 56.100 0.342 0.000 0.951 211 R CB 0.097 30.470 30.300 0.121 0.000 0.851 211 R HN 0.544 nan 8.270 nan 0.000 0.434 212 N N 0.552 119.323 118.700 0.117 0.000 2.058 212 N HA -0.124 4.616 4.740 0.000 0.000 0.191 212 N C 0.067 175.623 175.510 0.077 0.000 1.037 212 N CA 1.059 54.153 53.050 0.073 0.000 0.848 212 N CB -0.124 38.389 38.487 0.044 0.000 1.021 212 N HN 0.363 nan 8.380 nan 0.000 0.422 213 E N -0.043 120.210 120.200 0.087 0.000 2.408 213 E HA 0.194 4.544 4.350 0.000 0.000 0.259 213 E C -0.277 176.373 176.600 0.083 0.000 1.110 213 E CA -0.057 56.389 56.400 0.076 0.000 0.929 213 E CB 1.235 30.979 29.700 0.073 0.000 0.971 213 E HN 0.233 nan 8.360 nan 0.000 0.438 214 C N 0.000 119.334 119.300 0.057 0.000 2.653 214 C HA 0.000 4.460 4.460 0.000 0.000 0.325 214 C CA 0.000 59.044 59.018 0.043 0.000 1.963 214 C CB 0.000 27.760 27.740 0.033 0.000 2.134 214 C HN 0.000 nan 8.230 nan 0.000 0.568