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 3d0v_1_A DATA FIRST_RESID 1 DATA SEQUENCE ALQLTQSPSS LSASVGDRIT ITcRASQGVT SALAWYRQKP GSPPQLLIYD DATA SEQUENCE ASSLESGVPS RFSGSGSGTE FTLTISTLRP EDFATYYcQQ LHFYPHTFGG DATA SEQUENCE GTRVDVRRTV AAPSVFIFPP SDEQLKSGTA SVVcLLNNFY PREAKVQWKV DATA SEQUENCE DNALQSGNSQ ESVTEQDSKD STYSLSSTLT LSKADYEKHK VYEcEVTHQG DATA SEQUENCE LSSPVTKSFN RGEC 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 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.566 177.584 -0.029 0.000 1.274 1 A CA 0.000 52.016 52.037 -0.035 0.000 0.836 1 A CB 0.000 18.995 19.000 -0.009 0.000 0.831 2 L N 2.400 123.603 121.223 -0.034 0.000 2.455 2 L HA 0.324 4.666 4.340 0.002 0.000 0.272 2 L C -0.093 176.797 176.870 0.034 0.000 1.174 2 L CA 0.217 55.056 54.840 -0.001 0.000 0.869 2 L CB 0.615 42.692 42.059 0.031 0.000 1.130 2 L HN 0.688 nan 8.230 nan 0.000 0.474 3 Q N 6.616 126.442 119.800 0.043 0.000 2.293 3 Q HA 0.427 4.768 4.340 0.002 0.000 0.261 3 Q C -1.014 175.024 176.000 0.063 0.000 0.960 3 Q CA -0.335 55.499 55.803 0.052 0.000 0.882 3 Q CB 2.411 31.178 28.738 0.048 0.000 1.275 3 Q HN 0.648 nan 8.270 nan 0.000 0.445 4 L N 2.587 123.847 121.223 0.063 0.000 2.345 4 L HA 0.378 4.720 4.340 0.002 0.000 0.274 4 L C -0.749 176.167 176.870 0.075 0.000 0.999 4 L CA -0.270 54.603 54.840 0.056 0.000 0.849 4 L CB 1.745 43.817 42.059 0.023 0.000 1.220 4 L HN 0.498 nan 8.230 nan 0.000 0.422 5 T N 2.674 117.278 114.554 0.084 0.000 2.756 5 T HA 0.362 4.713 4.350 0.002 0.000 0.290 5 T C -0.195 174.574 174.700 0.115 0.000 0.985 5 T CA -0.454 61.702 62.100 0.094 0.000 0.955 5 T CB 1.510 70.428 68.868 0.083 0.000 0.930 5 T HN 0.459 nan 8.240 nan 0.000 0.451 6 Q N 1.663 121.540 119.800 0.127 0.000 2.235 6 Q HA 0.628 4.969 4.340 0.002 0.000 0.250 6 Q C -0.525 175.557 176.000 0.136 0.000 0.909 6 Q CA -0.532 55.369 55.803 0.164 0.000 0.910 6 Q CB 1.327 30.177 28.738 0.186 0.000 1.223 6 Q HN 0.526 nan 8.270 nan 0.000 0.432 7 S N 2.604 118.392 115.700 0.147 0.000 2.575 7 S HA 0.522 4.994 4.470 0.002 0.000 0.278 7 S C -2.488 172.168 174.600 0.092 0.000 1.139 7 S CA -1.011 57.251 58.200 0.103 0.000 0.954 7 S CB 1.801 65.053 63.200 0.087 0.000 1.054 7 S HN 0.463 nan 8.310 nan 0.000 0.483 8 P HA 0.316 nan 4.420 nan 0.000 0.284 8 P C 0.464 177.803 177.300 0.066 0.000 1.292 8 P CA -0.580 62.555 63.100 0.057 0.000 0.800 8 P CB 0.714 32.438 31.700 0.041 0.000 1.188 9 S N -1.900 113.832 115.700 0.053 0.000 2.470 9 S HA 0.071 4.542 4.470 0.002 0.000 0.225 9 S C 0.974 175.602 174.600 0.046 0.000 1.006 9 S CA 0.332 58.562 58.200 0.051 0.000 0.934 9 S CB -0.388 62.837 63.200 0.041 0.000 0.778 9 S HN 0.572 nan 8.310 nan 0.000 0.517 10 S N -0.274 115.451 115.700 0.042 0.000 2.541 10 S HA 0.733 5.204 4.470 0.002 0.000 0.271 10 S C -1.650 172.985 174.600 0.058 0.000 1.133 10 S CA -0.870 57.358 58.200 0.048 0.000 0.876 10 S CB 1.727 64.937 63.200 0.017 0.000 1.105 10 S HN 0.518 nan 8.310 nan 0.000 0.470 11 L N 3.048 124.325 121.223 0.091 0.000 2.526 11 L HA 0.682 5.024 4.340 0.002 0.000 0.263 11 L C -1.083 175.885 176.870 0.162 0.000 0.943 11 L CA -0.308 54.591 54.840 0.098 0.000 0.859 11 L CB 2.135 44.235 42.059 0.069 0.000 1.313 11 L HN 0.782 nan 8.230 nan 0.000 0.406 12 S N 3.357 119.162 115.700 0.176 0.000 2.489 12 S HA 0.970 5.441 4.470 0.002 0.000 0.291 12 S C -0.244 174.485 174.600 0.216 0.000 1.151 12 S CA -0.261 58.094 58.200 0.259 0.000 1.082 12 S CB 1.890 65.293 63.200 0.338 0.000 1.019 12 S HN 0.916 nan 8.310 nan 0.000 0.492 13 A N 1.944 124.935 122.820 0.286 0.000 2.568 13 A HA 0.917 5.238 4.320 0.002 0.000 0.291 13 A C -0.733 177.048 177.584 0.327 0.000 1.159 13 A CA -0.883 51.297 52.037 0.239 0.000 0.679 13 A CB 1.196 20.289 19.000 0.155 0.000 1.285 13 A HN 0.772 nan 8.150 nan 0.000 0.428 14 S N -0.917 114.925 115.700 0.238 0.000 2.599 14 S HA 0.583 5.054 4.470 0.002 0.000 0.287 14 S C -0.521 174.213 174.600 0.223 0.000 1.105 14 S CA -0.611 57.741 58.200 0.253 0.000 0.899 14 S CB 1.650 64.916 63.200 0.110 0.000 1.100 14 S HN 0.905 nan 8.310 nan 0.000 0.482 15 V N 2.215 122.281 119.914 0.254 0.000 2.584 15 V HA 0.348 4.469 4.120 0.002 0.000 0.303 15 V C 1.504 177.626 176.094 0.046 0.000 1.035 15 V CA 1.893 64.276 62.300 0.138 0.000 1.172 15 V CB -0.166 31.743 31.823 0.144 0.000 0.896 15 V HN 1.368 nan 8.190 nan 0.000 0.486 16 G N 3.747 112.540 108.800 -0.011 0.000 2.254 16 G HA2 -0.181 3.781 3.960 0.002 0.000 0.225 16 G HA3 -0.181 3.781 3.960 0.002 0.000 0.225 16 G C -0.017 174.855 174.900 -0.046 0.000 1.003 16 G CA 0.011 45.094 45.100 -0.029 0.000 0.622 16 G HN 0.666 nan 8.290 nan 0.000 0.507 17 D N 0.322 120.699 120.400 -0.039 0.000 2.361 17 D HA 0.463 5.104 4.640 0.002 0.000 0.239 17 D C 0.823 177.066 176.300 -0.095 0.000 1.200 17 D CA 0.075 54.045 54.000 -0.049 0.000 0.915 17 D CB 0.565 41.350 40.800 -0.026 0.000 1.170 17 D HN 0.532 nan 8.370 nan 0.000 0.444 18 R N 1.261 121.706 120.500 -0.091 0.000 2.387 18 R HA 0.536 4.877 4.340 0.002 0.000 0.314 18 R C -0.737 175.491 176.300 -0.120 0.000 0.958 18 R CA -0.569 55.457 56.100 -0.122 0.000 0.846 18 R CB 0.355 30.593 30.300 -0.102 0.000 1.147 18 R HN 0.594 nan 8.270 nan 0.000 0.447 19 I N 0.250 120.722 120.570 -0.163 0.000 2.892 19 I HA 0.653 4.824 4.170 0.002 0.000 0.306 19 I C -0.826 175.179 176.117 -0.188 0.000 1.078 19 I CA -0.829 60.378 61.300 -0.155 0.000 1.032 19 I CB 2.660 40.560 38.000 -0.167 0.000 1.229 19 I HN 0.676 nan 8.210 nan 0.000 0.435 20 T N 2.109 116.570 114.554 -0.156 0.000 2.900 20 T HA 0.765 5.116 4.350 0.002 0.000 0.295 20 T C -0.776 173.831 174.700 -0.154 0.000 1.044 20 T CA -0.609 61.387 62.100 -0.173 0.000 0.995 20 T CB 1.767 70.566 68.868 -0.116 0.000 1.072 20 T HN 0.615 nan 8.240 nan 0.000 0.473 21 I N 2.435 122.882 120.570 -0.204 0.000 2.582 21 I HA 0.557 4.728 4.170 0.002 0.000 0.292 21 I C 0.216 176.342 176.117 0.014 0.000 1.066 21 I CA -0.870 60.365 61.300 -0.108 0.000 1.053 21 I CB 2.694 40.581 38.000 -0.189 0.000 1.241 21 I HN 1.020 nan 8.210 nan 0.000 0.421 22 T N 1.659 116.326 114.554 0.188 0.000 2.932 22 T HA 0.618 4.969 4.350 0.002 0.000 0.289 22 T C -0.964 173.997 174.700 0.435 0.000 1.039 22 T CA -0.745 61.546 62.100 0.319 0.000 1.024 22 T CB 1.900 70.878 68.868 0.183 0.000 1.090 22 T HN 0.696 nan 8.240 nan 0.000 0.496 23 c N 2.925 121.795 118.600 0.450 0.000 2.446 23 c HA 0.788 5.359 4.570 0.002 0.000 0.329 23 c C -0.448 173.814 174.090 0.287 0.000 1.166 23 c CA -0.656 55.841 56.329 0.280 0.000 1.341 23 c CB 0.458 42.989 42.510 0.035 0.000 1.970 23 c HN 1.190 nan 8.230 nan 0.000 0.452 24 R N 4.664 125.282 120.500 0.197 0.000 2.494 24 R HA 0.781 5.122 4.340 0.002 0.000 0.305 24 R C -0.776 175.616 176.300 0.152 0.000 0.959 24 R CA -0.134 56.075 56.100 0.182 0.000 0.864 24 R CB 1.651 32.025 30.300 0.124 0.000 1.159 24 R HN 0.884 nan 8.270 nan 0.000 0.446 25 A N 2.192 125.119 122.820 0.179 0.000 2.324 25 A HA 0.300 4.622 4.320 0.002 0.000 0.330 25 A C 0.940 178.596 177.584 0.120 0.000 1.165 25 A CA -0.406 51.717 52.037 0.144 0.000 0.813 25 A CB 1.439 20.545 19.000 0.177 0.000 1.197 25 A HN 0.963 nan 8.150 nan 0.000 0.484 26 S N 1.311 117.068 115.700 0.096 0.000 2.442 26 S HA -0.066 4.405 4.470 0.002 0.000 0.236 26 S C 0.600 175.248 174.600 0.080 0.000 1.007 26 S CA 1.241 59.484 58.200 0.072 0.000 0.965 26 S CB -0.250 62.978 63.200 0.048 0.000 0.773 26 S HN 0.748 nan 8.310 nan 0.000 0.504 27 Q N -0.490 119.385 119.800 0.125 0.000 2.456 27 Q HA 0.600 4.941 4.340 0.002 0.000 0.284 27 Q C -0.372 175.769 176.000 0.234 0.000 1.061 27 Q CA -0.667 55.235 55.803 0.165 0.000 0.799 27 Q CB 1.921 30.758 28.738 0.165 0.000 1.445 27 Q HN 0.359 nan 8.270 nan 0.000 0.411 28 G N -0.047 108.875 108.800 0.203 0.000 2.380 28 G HA2 0.282 4.243 3.960 0.002 0.000 0.242 28 G HA3 0.282 4.243 3.960 0.002 0.000 0.242 28 G C 0.478 175.437 174.900 0.098 0.000 1.298 28 G CA -0.186 44.994 45.100 0.134 0.000 0.878 28 G HN 0.473 nan 8.290 nan 0.000 0.542 29 V N 0.375 120.288 119.914 -0.002 0.000 3.070 29 V HA 0.323 4.444 4.120 0.002 0.000 0.345 29 V C 1.227 177.065 176.094 -0.427 0.000 1.403 29 V CA 0.659 62.809 62.300 -0.250 0.000 1.155 29 V CB -1.455 30.333 31.823 -0.059 0.000 1.140 29 V HN 1.527 nan 8.190 nan 0.000 0.505 30 T N -0.417 113.936 114.554 -0.335 0.000 14.059 30 T HA -0.401 3.950 4.350 0.002 0.000 0.419 30 T C 1.187 175.885 174.700 -0.002 0.000 1.441 30 T CA 2.499 64.464 62.100 -0.225 0.000 2.333 30 T CB -2.280 66.359 68.868 -0.381 0.000 2.762 30 T HN 1.908 nan 8.240 nan 0.000 0.312 31 S N 1.173 116.854 115.700 -0.031 0.000 2.554 31 S HA 0.636 5.107 4.470 0.002 0.000 0.226 31 S C 1.007 175.591 174.600 -0.027 0.000 0.980 31 S CA 0.374 58.613 58.200 0.066 0.000 0.939 31 S CB 0.171 63.389 63.200 0.029 0.000 0.832 31 S HN 1.581 nan 8.310 nan 0.000 0.486 32 A N 1.823 124.572 122.820 -0.118 0.000 3.037 32 A HA 0.649 4.970 4.320 0.002 0.000 0.272 32 A C -0.334 177.066 177.584 -0.307 0.000 1.723 32 A CA -0.344 51.587 52.037 -0.175 0.000 1.413 32 A CB -0.791 18.116 19.000 -0.155 0.000 1.112 32 A HN 0.694 nan 8.150 nan 0.000 0.606 33 L N 1.219 122.229 121.223 -0.355 0.000 2.455 33 L HA 0.811 5.152 4.340 0.002 0.000 0.264 33 L C -0.348 176.269 176.870 -0.422 0.000 0.968 33 L CA -0.174 54.331 54.840 -0.559 0.000 0.827 33 L CB 2.015 43.404 42.059 -1.116 0.000 1.317 33 L HN 0.443 nan 8.230 nan 0.000 0.407 34 A N 3.267 125.820 122.820 -0.445 0.000 2.380 34 A HA 0.818 5.140 4.320 0.002 0.000 0.315 34 A C -2.113 175.155 177.584 -0.526 0.000 1.101 34 A CA -0.446 51.358 52.037 -0.388 0.000 0.771 34 A CB 0.927 19.713 19.000 -0.356 0.000 1.287 34 A HN 0.726 nan 8.150 nan 0.000 0.436 35 W N 0.141 121.231 121.300 -0.349 0.000 2.632 35 W HA 0.672 5.333 4.660 0.002 0.000 0.328 35 W C -1.187 175.125 176.519 -0.346 0.000 1.044 35 W CA 0.094 57.337 57.345 -0.169 0.000 1.225 35 W CB 1.593 31.043 29.460 -0.015 0.000 1.396 35 W HN 0.620 nan 8.180 nan 0.000 0.499 36 Y N 1.088 121.652 120.300 0.440 0.000 2.536 36 Y HA 0.574 5.125 4.550 0.002 0.000 0.347 36 Y C -0.111 175.924 175.900 0.226 0.000 1.000 36 Y CA -1.704 56.563 58.100 0.277 0.000 1.051 36 Y CB 1.977 40.586 38.460 0.248 0.000 1.259 36 Y HN 0.272 nan 8.280 nan 0.000 0.468 37 R N 2.069 122.674 120.500 0.174 0.000 2.494 37 R HA 0.460 4.801 4.340 0.002 0.000 0.305 37 R C -1.474 174.778 176.300 -0.080 0.000 0.959 37 R CA -0.635 55.336 56.100 -0.214 0.000 0.864 37 R CB 1.491 31.630 30.300 -0.269 0.000 1.159 37 R HN 0.887 nan 8.270 nan 0.000 0.446 38 Q N 4.321 124.050 119.800 -0.118 0.000 2.310 38 Q HA 0.309 4.651 4.340 0.002 0.000 0.270 38 Q C -1.188 174.797 176.000 -0.025 0.000 1.025 38 Q CA -0.865 54.938 55.803 -0.000 0.000 0.772 38 Q CB 1.589 30.402 28.738 0.124 0.000 1.253 38 Q HN 0.512 nan 8.270 nan 0.000 0.450 39 K N 3.972 124.370 120.400 -0.003 0.000 2.110 39 K HA 0.453 4.774 4.320 0.002 0.000 0.263 39 K C -2.558 174.062 176.600 0.034 0.000 0.975 39 K CA -1.993 54.306 56.287 0.021 0.000 0.895 39 K CB 0.943 33.461 32.500 0.031 0.000 1.060 39 K HN 0.428 nan 8.250 nan 0.000 0.448 40 P HA -0.087 nan 4.420 nan 0.000 0.261 40 P C 0.647 177.965 177.300 0.031 0.000 1.183 40 P CA 1.174 64.302 63.100 0.046 0.000 0.761 40 P CB 0.261 31.994 31.700 0.056 0.000 0.785 41 G N 1.608 110.422 108.800 0.022 0.000 2.176 41 G HA2 -0.212 3.749 3.960 0.002 0.000 0.253 41 G HA3 -0.212 3.749 3.960 0.002 0.000 0.253 41 G C 0.372 175.275 174.900 0.005 0.000 0.979 41 G CA 0.099 45.207 45.100 0.012 0.000 0.641 41 G HN 0.598 nan 8.290 nan 0.000 0.530 42 S N 1.236 116.940 115.700 0.005 0.000 2.638 42 S HA 0.804 5.275 4.470 0.002 0.000 0.302 42 S C -2.386 172.204 174.600 -0.015 0.000 1.096 42 S CA -0.811 57.388 58.200 -0.001 0.000 0.953 42 S CB 2.905 66.110 63.200 0.008 0.000 1.107 42 S HN 0.305 nan 8.310 nan 0.000 0.503 43 P HA 0.398 nan 4.420 nan 0.000 0.276 43 P C -2.892 174.389 177.300 -0.032 0.000 1.252 43 P CA -1.651 61.421 63.100 -0.047 0.000 0.802 43 P CB -0.793 30.881 31.700 -0.042 0.000 1.035 44 P HA 0.167 nan 4.420 nan 0.000 0.269 44 P C -0.520 176.833 177.300 0.089 0.000 1.209 44 P CA 0.200 63.297 63.100 -0.006 0.000 0.776 44 P CB 0.359 31.953 31.700 -0.178 0.000 0.876 45 Q N 2.105 122.007 119.800 0.169 0.000 2.340 45 Q HA 0.411 4.752 4.340 0.002 0.000 0.268 45 Q C -1.195 174.950 176.000 0.242 0.000 1.031 45 Q CA -1.092 54.807 55.803 0.161 0.000 0.804 45 Q CB 1.082 29.852 28.738 0.055 0.000 1.286 45 Q HN 0.259 nan 8.270 nan 0.000 0.448 46 L N 5.087 126.446 121.223 0.228 0.000 2.462 46 L HA 0.086 4.427 4.340 0.002 0.000 0.272 46 L C -0.499 176.342 176.870 -0.048 0.000 1.166 46 L CA 0.875 55.742 54.840 0.045 0.000 0.880 46 L CB 0.385 42.478 42.059 0.057 0.000 1.142 46 L HN 0.936 nan 8.230 nan 0.000 0.473 47 L N 5.126 126.282 121.223 -0.111 0.000 2.519 47 L HA 0.325 4.666 4.340 0.002 0.000 0.194 47 L C -0.074 176.780 176.870 -0.027 0.000 1.072 47 L CA -0.086 54.669 54.840 -0.142 0.000 0.845 47 L CB 0.061 41.979 42.059 -0.236 0.000 1.138 47 L HN 0.420 nan 8.230 nan 0.000 0.487 48 I N 0.105 120.689 120.570 0.023 0.000 2.498 48 I HA 0.294 4.465 4.170 0.002 0.000 0.290 48 I C -0.933 175.214 176.117 0.050 0.000 1.032 48 I CA -0.706 60.628 61.300 0.056 0.000 1.073 48 I CB 1.609 39.711 38.000 0.169 0.000 1.251 48 I HN 0.042 nan 8.210 nan 0.000 0.426 49 Y N 2.994 123.275 120.300 -0.032 0.000 2.587 49 Y HA 0.748 5.299 4.550 0.002 0.000 0.337 49 Y C 0.403 176.280 175.900 -0.038 0.000 1.065 49 Y CA -0.704 57.354 58.100 -0.071 0.000 1.126 49 Y CB 0.935 39.354 38.460 -0.067 0.000 1.279 49 Y HN 0.686 nan 8.280 nan 0.000 0.489 50 D N 0.514 120.970 120.400 0.093 0.000 3.935 50 D HA -0.315 4.326 4.640 0.002 0.000 0.149 50 D C 0.577 176.851 176.300 -0.043 0.000 0.932 50 D CA 2.834 56.840 54.000 0.011 0.000 1.083 50 D CB -1.296 39.490 40.800 -0.024 0.000 0.549 50 D HN 1.176 nan 8.370 nan 0.000 0.577 51 A N -1.411 121.404 122.820 -0.009 0.000 2.427 51 A HA 0.481 4.802 4.320 0.002 0.000 0.225 51 A C 1.215 178.879 177.584 0.133 0.000 1.257 51 A CA 1.290 53.394 52.037 0.112 0.000 0.985 51 A CB 0.315 19.502 19.000 0.312 0.000 1.136 51 A HN 0.859 nan 8.150 nan 0.000 0.538 52 S N -1.349 114.347 115.700 -0.006 0.000 2.817 52 S HA 0.251 4.722 4.470 0.002 0.000 0.262 52 S C 0.161 174.674 174.600 -0.146 0.000 1.051 52 S CA 0.121 58.304 58.200 -0.029 0.000 1.185 52 S CB -0.120 63.072 63.200 -0.013 0.000 1.152 52 S HN 0.080 nan 8.310 nan 0.000 0.653 53 S N 2.488 117.980 115.700 -0.347 0.000 2.523 53 S HA 0.402 4.873 4.470 0.002 0.000 0.275 53 S C -0.245 174.087 174.600 -0.448 0.000 1.281 53 S CA -0.542 57.322 58.200 -0.561 0.000 1.050 53 S CB 0.722 63.185 63.200 -1.228 0.000 0.937 53 S HN 0.523 nan 8.310 nan 0.000 0.492 54 L N 3.314 124.426 121.223 -0.185 0.000 2.313 54 L HA 0.248 4.589 4.340 0.002 0.000 0.282 54 L C 0.486 177.415 176.870 0.098 0.000 1.092 54 L CA -0.390 54.436 54.840 -0.023 0.000 0.831 54 L CB 0.769 42.841 42.059 0.022 0.000 1.159 54 L HN 0.646 nan 8.230 nan 0.000 0.442 55 E N 3.491 123.793 120.200 0.169 0.000 2.384 55 E HA -0.019 4.333 4.350 0.002 0.000 0.266 55 E C -0.124 176.558 176.600 0.137 0.000 1.012 55 E CA 0.097 56.648 56.400 0.251 0.000 0.901 55 E CB 0.978 30.782 29.700 0.174 0.000 0.967 55 E HN 0.508 nan 8.360 nan 0.000 0.435 56 S N 3.322 119.097 115.700 0.124 0.000 2.563 56 S HA 0.305 4.776 4.470 0.002 0.000 0.294 56 S C 1.126 175.760 174.600 0.056 0.000 1.279 56 S CA 1.017 59.263 58.200 0.077 0.000 1.069 56 S CB -0.455 62.779 63.200 0.056 0.000 0.828 56 S HN 1.090 nan 8.310 nan 0.000 0.497 57 G N 2.894 111.726 108.800 0.053 0.000 2.217 57 G HA2 -0.225 3.736 3.960 0.002 0.000 0.246 57 G HA3 -0.225 3.736 3.960 0.002 0.000 0.246 57 G C 0.088 175.019 174.900 0.053 0.000 0.990 57 G CA 0.046 45.174 45.100 0.047 0.000 0.627 57 G HN 1.044 nan 8.290 nan 0.000 0.522 58 V N 2.705 122.653 119.914 0.057 0.000 2.498 58 V HA 0.458 4.579 4.120 0.002 0.000 0.279 58 V C -1.343 174.832 176.094 0.134 0.000 1.048 58 V CA -1.349 60.988 62.300 0.061 0.000 0.967 58 V CB 1.293 33.119 31.823 0.006 0.000 0.988 58 V HN 0.163 nan 8.190 nan 0.000 0.473 59 P HA 0.042 nan 4.420 nan 0.000 0.266 59 P C 0.827 178.260 177.300 0.221 0.000 1.195 59 P CA 0.066 63.293 63.100 0.211 0.000 0.768 59 P CB 0.445 32.293 31.700 0.247 0.000 0.838 60 S N 2.926 118.688 115.700 0.103 0.000 2.537 60 S HA -0.189 4.282 4.470 0.002 0.000 0.240 60 S C 1.431 176.034 174.600 0.004 0.000 0.981 60 S CA 0.513 58.749 58.200 0.060 0.000 0.948 60 S CB -0.740 62.474 63.200 0.024 0.000 0.759 60 S HN 0.571 nan 8.310 nan 0.000 0.531 61 R N -0.079 120.383 120.500 -0.063 0.000 2.280 61 R HA 0.154 4.495 4.340 0.002 0.000 0.207 61 R C -0.395 175.684 176.300 -0.368 0.000 1.043 61 R CA 0.317 56.274 56.100 -0.238 0.000 1.006 61 R CB -0.555 29.538 30.300 -0.346 0.000 0.885 61 R HN 0.402 nan 8.270 nan 0.000 0.467 62 F N 1.005 120.920 119.950 -0.059 0.000 2.394 62 F HA 0.376 4.904 4.527 0.002 0.000 0.340 62 F C 0.416 176.161 175.800 -0.092 0.000 1.105 62 F CA -0.404 57.545 58.000 -0.085 0.000 1.124 62 F CB 1.821 40.794 39.000 -0.046 0.000 1.145 62 F HN -0.069 nan 8.300 nan 0.000 0.505 63 S N 1.772 117.487 115.700 0.025 0.000 2.541 63 S HA 0.851 5.322 4.470 0.002 0.000 0.271 63 S C -0.710 173.844 174.600 -0.077 0.000 1.133 63 S CA -0.502 57.683 58.200 -0.025 0.000 0.876 63 S CB 1.566 64.732 63.200 -0.058 0.000 1.105 63 S HN 0.953 nan 8.310 nan 0.000 0.470 64 G N 1.430 110.210 108.800 -0.033 0.000 2.571 64 G HA2 0.724 4.686 3.960 0.002 0.000 0.304 64 G HA3 0.724 4.686 3.960 0.002 0.000 0.304 64 G C -0.842 174.095 174.900 0.061 0.000 1.314 64 G CA -0.347 44.757 45.100 0.007 0.000 0.975 64 G HN 1.345 nan 8.290 nan 0.000 0.485 65 S N -0.584 115.184 115.700 0.115 0.000 2.656 65 S HA 0.955 5.426 4.470 0.002 0.000 0.273 65 S C 0.026 174.690 174.600 0.107 0.000 1.168 65 S CA 0.014 58.263 58.200 0.082 0.000 0.817 65 S CB 1.605 64.812 63.200 0.010 0.000 1.146 65 S HN 2.679 nan 8.310 nan 0.000 0.475 66 G N -0.023 108.764 108.800 -0.022 0.000 2.612 66 G HA2 0.438 4.399 3.960 0.002 0.000 0.686 66 G HA3 0.438 4.399 3.960 0.002 0.000 0.686 66 G C -0.459 174.229 174.900 -0.353 0.000 1.274 66 G CA 0.126 45.082 45.100 -0.240 0.000 0.849 66 G HN 2.460 nan 8.290 nan 0.000 0.595 67 S N -1.116 114.181 115.700 -0.673 0.000 2.595 67 S HA 0.962 5.433 4.470 0.002 0.000 0.270 67 S C 1.139 175.436 174.600 -0.504 0.000 1.145 67 S CA 0.715 58.653 58.200 -0.438 0.000 0.825 67 S CB 1.253 64.373 63.200 -0.135 0.000 1.107 67 S HN 3.188 nan 8.310 nan 0.000 0.461 68 G N 1.507 110.220 108.800 -0.145 0.000 2.950 68 G HA2 -0.332 3.629 3.960 0.002 0.000 0.299 68 G HA3 -0.332 3.629 3.960 0.002 0.000 0.299 68 G C 0.910 175.828 174.900 0.029 0.000 1.310 68 G CA 1.473 46.529 45.100 -0.072 0.000 0.994 68 G HN 2.279 nan 8.290 nan 0.000 0.575 69 T N -1.761 112.747 114.554 -0.075 0.000 3.003 69 T HA 0.571 4.922 4.350 0.002 0.000 0.261 69 T C 0.436 175.140 174.700 0.006 0.000 1.003 69 T CA 1.265 63.403 62.100 0.062 0.000 0.917 69 T CB 1.086 69.981 68.868 0.046 0.000 1.084 69 T HN 0.499 nan 8.240 nan 0.000 0.522 70 E N 0.568 120.568 120.200 -0.333 0.000 2.218 70 E HA 0.660 5.011 4.350 0.002 0.000 0.263 70 E C -1.685 174.577 176.600 -0.564 0.000 0.879 70 E CA -0.560 55.691 56.400 -0.248 0.000 0.762 70 E CB 1.269 30.882 29.700 -0.146 0.000 1.166 70 E HN 0.312 nan 8.360 nan 0.000 0.415 71 F N 0.745 120.771 119.950 0.126 0.000 2.576 71 F HA 0.650 5.178 4.527 0.002 0.000 0.313 71 F C 0.168 176.167 175.800 0.331 0.000 1.078 71 F CA -0.856 57.275 58.000 0.220 0.000 0.921 71 F CB 2.354 41.495 39.000 0.235 0.000 1.232 71 F HN 0.227 nan 8.300 nan 0.000 0.459 72 T N 0.888 115.704 114.554 0.438 0.000 2.933 72 T HA 0.700 5.051 4.350 0.002 0.000 0.305 72 T C -1.873 172.758 174.700 -0.114 0.000 1.092 72 T CA -0.707 61.508 62.100 0.191 0.000 1.008 72 T CB 1.622 70.517 68.868 0.044 0.000 1.102 72 T HN 0.648 nan 8.240 nan 0.000 0.469 73 L N 3.225 124.080 121.223 -0.613 0.000 2.322 73 L HA 0.849 5.191 4.340 0.002 0.000 0.281 73 L C -0.112 176.453 176.870 -0.508 0.000 1.014 73 L CA 0.112 54.404 54.840 -0.914 0.000 0.815 73 L CB 1.926 42.877 42.059 -1.847 0.000 1.247 73 L HN 1.097 nan 8.230 nan 0.000 0.421 74 T N 4.607 118.956 114.554 -0.343 0.000 2.893 74 T HA 0.666 5.017 4.350 0.002 0.000 0.293 74 T C -0.639 173.891 174.700 -0.283 0.000 1.027 74 T CA -0.520 61.414 62.100 -0.277 0.000 0.988 74 T CB 0.834 69.586 68.868 -0.195 0.000 1.043 74 T HN 0.503 nan 8.240 nan 0.000 0.461 75 I N 4.557 124.925 120.570 -0.336 0.000 2.355 75 I HA 0.238 4.409 4.170 0.002 0.000 0.288 75 I C 1.647 177.567 176.117 -0.328 0.000 0.999 75 I CA -0.766 60.260 61.300 -0.455 0.000 1.163 75 I CB 2.006 39.687 38.000 -0.531 0.000 1.316 75 I HN 0.949 nan 8.210 nan 0.000 0.454 76 S N 3.033 118.557 115.700 -0.294 0.000 2.368 76 S HA -0.046 4.425 4.470 0.002 0.000 0.224 76 S C 0.872 175.363 174.600 -0.180 0.000 1.029 76 S CA 0.857 58.937 58.200 -0.200 0.000 0.988 76 S CB -0.099 63.004 63.200 -0.162 0.000 0.838 76 S HN 0.624 nan 8.310 nan 0.000 0.462 77 T N 2.707 117.136 114.554 -0.209 0.000 3.038 77 T HA 0.462 4.813 4.350 0.002 0.000 0.344 77 T C -0.916 173.665 174.700 -0.198 0.000 1.054 77 T CA -0.594 61.408 62.100 -0.163 0.000 1.092 77 T CB 1.208 70.006 68.868 -0.118 0.000 1.031 77 T HN 0.254 nan 8.240 nan 0.000 0.482 78 L N 4.453 125.555 121.223 -0.202 0.000 2.559 78 L HA 0.210 4.551 4.340 0.002 0.000 0.274 78 L C 0.563 177.326 176.870 -0.180 0.000 1.205 78 L CA 0.898 55.590 54.840 -0.246 0.000 0.907 78 L CB 0.013 41.907 42.059 -0.276 0.000 1.153 78 L HN 0.453 nan 8.230 nan 0.000 0.490 79 R N 5.371 125.766 120.500 -0.175 0.000 2.758 79 R HA 0.357 4.698 4.340 0.002 0.000 0.265 79 R C -1.762 174.510 176.300 -0.047 0.000 1.016 79 R CA -1.755 54.305 56.100 -0.066 0.000 1.040 79 R CB 0.598 30.883 30.300 -0.024 0.000 1.152 79 R HN 0.378 nan 8.270 nan 0.000 0.503 80 P HA -0.200 nan 4.420 nan 0.000 0.216 80 P C 0.737 178.187 177.300 0.250 0.000 1.150 80 P CA 1.322 64.584 63.100 0.269 0.000 0.843 80 P CB 0.202 32.020 31.700 0.197 0.000 0.787 81 E N -0.805 119.479 120.200 0.141 0.000 2.478 81 E HA -0.127 4.224 4.350 0.002 0.000 0.198 81 E C 0.502 177.185 176.600 0.139 0.000 1.046 81 E CA 0.884 57.369 56.400 0.141 0.000 0.870 81 E CB -0.850 28.922 29.700 0.119 0.000 0.818 81 E HN 0.313 nan 8.360 nan 0.000 0.527 82 D N 0.348 120.781 120.400 0.055 0.000 2.349 82 D HA 0.034 4.675 4.640 0.002 0.000 0.215 82 D C -0.341 175.980 176.300 0.034 0.000 1.016 82 D CA 0.085 54.139 54.000 0.090 0.000 0.870 82 D CB -0.239 40.546 40.800 -0.025 0.000 0.917 82 D HN 0.102 nan 8.370 nan 0.000 0.524 83 F N 1.394 121.458 119.950 0.191 0.000 2.462 83 F HA 0.418 4.947 4.527 0.002 0.000 0.360 83 F C 0.931 176.822 175.800 0.151 0.000 1.134 83 F CA -0.285 57.820 58.000 0.176 0.000 1.148 83 F CB 0.311 39.382 39.000 0.117 0.000 1.147 83 F HN -0.146 nan 8.300 nan 0.000 0.550 84 A N 1.817 124.812 122.820 0.292 0.000 2.552 84 A HA 0.747 5.069 4.320 0.002 0.000 0.308 84 A C -0.942 176.684 177.584 0.070 0.000 1.114 84 A CA -0.816 51.284 52.037 0.104 0.000 0.610 84 A CB 0.669 19.616 19.000 -0.089 0.000 1.402 84 A HN 0.270 nan 8.150 nan 0.000 0.563 85 T N 0.802 115.297 114.554 -0.098 0.000 2.797 85 T HA 0.652 5.003 4.350 0.002 0.000 0.279 85 T C -1.514 172.991 174.700 -0.325 0.000 0.991 85 T CA 0.237 62.275 62.100 -0.104 0.000 0.979 85 T CB 0.423 69.237 68.868 -0.090 0.000 0.943 85 T HN 0.348 nan 8.240 nan 0.000 0.444 86 Y N 1.533 121.779 120.300 -0.091 0.000 2.446 86 Y HA 0.622 5.173 4.550 0.002 0.000 0.338 86 Y C -0.503 175.361 175.900 -0.060 0.000 1.055 86 Y CA -0.997 57.142 58.100 0.066 0.000 1.101 86 Y CB 1.286 39.853 38.460 0.178 0.000 1.221 86 Y HN 0.585 nan 8.280 nan 0.000 0.460 87 Y N 0.654 121.258 120.300 0.507 0.000 2.524 87 Y HA 0.562 5.113 4.550 0.002 0.000 0.347 87 Y C -0.307 175.814 175.900 0.369 0.000 1.005 87 Y CA -1.351 56.998 58.100 0.414 0.000 1.025 87 Y CB 1.642 40.304 38.460 0.337 0.000 1.275 87 Y HN 0.755 nan 8.280 nan 0.000 0.460 88 c N 1.006 119.718 118.600 0.187 0.000 2.397 88 c HA 0.842 5.413 4.570 0.002 0.000 0.343 88 c C -0.665 173.350 174.090 -0.125 0.000 1.188 88 c CA -0.736 55.357 56.329 -0.394 0.000 1.992 88 c CB 1.299 43.191 42.510 -1.030 0.000 2.358 88 c HN 0.902 nan 8.230 nan 0.000 0.518 89 Q N 1.159 120.780 119.800 -0.297 0.000 2.331 89 Q HA 0.365 4.706 4.340 0.002 0.000 0.272 89 Q C -1.512 174.216 176.000 -0.454 0.000 1.062 89 Q CA -0.181 55.362 55.803 -0.433 0.000 0.806 89 Q CB 2.012 30.412 28.738 -0.564 0.000 1.312 89 Q HN 0.894 nan 8.270 nan 0.000 0.431 90 Q N 4.129 123.679 119.800 -0.416 0.000 2.290 90 Q HA 0.301 4.642 4.340 0.002 0.000 0.259 90 Q C -1.238 174.542 176.000 -0.367 0.000 0.941 90 Q CA -0.210 55.389 55.803 -0.341 0.000 0.912 90 Q CB 1.151 29.775 28.738 -0.191 0.000 1.244 90 Q HN 0.764 nan 8.270 nan 0.000 0.441 91 L N 4.187 125.153 121.223 -0.428 0.000 3.289 91 L HA 0.214 4.555 4.340 0.002 0.000 0.291 91 L C 0.789 177.384 176.870 -0.459 0.000 1.279 91 L CA -0.040 54.366 54.840 -0.723 0.000 1.025 91 L CB 0.088 41.660 42.059 -0.811 0.000 1.413 91 L HN 0.674 nan 8.230 nan 0.000 0.593 92 H N 0.049 118.871 119.070 -0.412 0.000 2.451 92 H HA 0.287 4.844 4.556 0.002 0.000 0.294 92 H C -0.075 174.914 175.328 -0.565 0.000 1.028 92 H CA 0.718 56.464 56.048 -0.503 0.000 1.349 92 H CB 0.370 29.761 29.762 -0.618 0.000 1.444 92 H HN 0.114 nan 8.280 nan 0.000 0.538 93 F N -0.726 119.113 119.950 -0.185 0.000 2.561 93 F HA 0.340 4.868 4.527 0.002 0.000 0.321 93 F C -0.854 174.890 175.800 -0.093 0.000 1.065 93 F CA -1.208 56.684 58.000 -0.182 0.000 0.934 93 F CB 1.397 40.368 39.000 -0.049 0.000 1.215 93 F HN -0.136 nan 8.300 nan 0.000 0.471 94 Y N 2.310 122.751 120.300 0.235 0.000 2.308 94 Y HA 0.367 4.918 4.550 0.002 0.000 0.329 94 Y C -1.697 174.247 175.900 0.072 0.000 1.111 94 Y CA -1.856 56.291 58.100 0.079 0.000 1.179 94 Y CB 0.622 39.067 38.460 -0.025 0.000 1.201 94 Y HN 0.303 nan 8.280 nan 0.000 0.483 95 P HA 0.125 nan 4.420 nan 0.000 0.277 95 P C -1.106 176.313 177.300 0.198 0.000 1.240 95 P CA -0.458 62.748 63.100 0.178 0.000 0.798 95 P CB 0.773 32.535 31.700 0.104 0.000 0.979 96 H N 0.448 119.558 119.070 0.067 0.000 3.460 96 H HA 0.084 4.641 4.556 0.002 0.000 0.238 96 H C 0.269 175.492 175.328 -0.174 0.000 1.752 96 H CA -0.546 55.453 56.048 -0.082 0.000 1.503 96 H CB -0.590 29.106 29.762 -0.110 0.000 1.830 96 H HN 0.364 nan 8.280 nan 0.000 0.614 97 T N 1.974 116.531 114.554 0.005 0.000 2.933 97 T HA -0.075 4.276 4.350 0.002 0.000 0.306 97 T C 0.163 174.743 174.700 -0.200 0.000 1.045 97 T CA 0.353 62.437 62.100 -0.027 0.000 1.143 97 T CB 0.367 69.249 68.868 0.024 0.000 1.003 97 T HN 0.210 nan 8.240 nan 0.000 0.540 98 F N 0.734 120.694 119.950 0.016 0.000 2.458 98 F HA 0.570 5.098 4.527 0.002 0.000 0.330 98 F C 1.209 177.044 175.800 0.058 0.000 1.082 98 F CA -0.663 57.342 58.000 0.009 0.000 0.995 98 F CB 1.295 40.261 39.000 -0.056 0.000 1.170 98 F HN 0.754 nan 8.300 nan 0.000 0.478 99 G N 0.499 109.469 108.800 0.284 0.000 2.653 99 G HA2 0.356 4.317 3.960 0.002 0.000 0.265 99 G HA3 0.356 4.317 3.960 0.002 0.000 0.265 99 G C 0.974 176.076 174.900 0.338 0.000 1.237 99 G CA -0.233 45.007 45.100 0.233 0.000 0.946 99 G HN 0.916 nan 8.290 nan 0.000 0.522 100 G N -1.492 107.454 108.800 0.243 0.000 2.744 100 G HA2 0.479 4.440 3.960 0.002 0.000 0.211 100 G HA3 0.479 4.440 3.960 0.002 0.000 0.211 100 G C 0.985 176.019 174.900 0.224 0.000 1.143 100 G CA 0.937 46.179 45.100 0.237 0.000 0.788 100 G HN 1.958 nan 8.290 nan 0.000 0.534 101 G N -1.443 107.429 108.800 0.120 0.000 2.712 101 G HA2 0.302 4.263 3.960 0.002 0.000 0.686 101 G HA3 0.302 4.263 3.960 0.002 0.000 0.686 101 G C -0.268 174.576 174.900 -0.094 0.000 1.321 101 G CA 0.051 44.968 45.100 -0.305 0.000 0.813 101 G HN 1.353 nan 8.290 nan 0.000 0.599 102 T N -0.916 113.594 114.554 -0.073 0.000 2.937 102 T HA 0.640 4.991 4.350 0.002 0.000 0.297 102 T C 0.035 174.792 174.700 0.095 0.000 0.991 102 T CA -0.262 61.869 62.100 0.052 0.000 0.990 102 T CB 1.399 70.334 68.868 0.112 0.000 0.991 102 T HN 1.041 nan 8.240 nan 0.000 0.440 103 R N 3.872 124.423 120.500 0.084 0.000 2.267 103 R HA 0.545 4.886 4.340 0.002 0.000 0.319 103 R C -1.127 175.288 176.300 0.192 0.000 1.067 103 R CA -0.429 55.749 56.100 0.129 0.000 0.936 103 R CB 0.525 30.881 30.300 0.094 0.000 1.006 103 R HN 0.564 nan 8.270 nan 0.000 0.452 104 V N 6.067 126.148 119.914 0.278 0.000 2.328 104 V HA 0.179 4.300 4.120 0.002 0.000 0.278 104 V C -0.294 176.067 176.094 0.446 0.000 1.021 104 V CA -0.575 61.909 62.300 0.307 0.000 0.838 104 V CB 1.158 33.149 31.823 0.280 0.000 0.999 104 V HN 0.916 nan 8.190 nan 0.000 0.447 105 D N 3.854 124.519 120.400 0.441 0.000 2.497 105 D HA 0.441 5.082 4.640 0.002 0.000 0.243 105 D C -0.413 176.075 176.300 0.314 0.000 1.039 105 D CA -0.821 53.437 54.000 0.430 0.000 1.052 105 D CB 1.910 42.946 40.800 0.393 0.000 1.344 105 D HN 0.181 nan 8.370 nan 0.000 0.553 106 V N 0.768 120.593 119.914 -0.148 0.000 2.479 106 V HA 0.158 4.279 4.120 0.002 0.000 0.281 106 V C 1.080 177.106 176.094 -0.112 0.000 1.031 106 V CA -0.362 61.716 62.300 -0.370 0.000 1.038 106 V CB -0.106 31.348 31.823 -0.615 0.000 0.981 106 V HN 0.552 nan 8.190 nan 0.000 0.478 107 R N 5.976 126.463 120.500 -0.023 0.000 2.539 107 R HA 0.616 4.958 4.340 0.002 0.000 0.275 107 R C 0.051 176.185 176.300 -0.277 0.000 1.077 107 R CA -0.396 55.675 56.100 -0.049 0.000 1.097 107 R CB 0.687 31.038 30.300 0.086 0.000 1.018 107 R HN 0.950 nan 8.270 nan 0.000 0.483 108 R N -0.019 120.205 120.500 -0.461 0.000 2.747 108 R HA 0.277 4.618 4.340 0.002 0.000 0.272 108 R C -1.238 174.933 176.300 -0.214 0.000 1.032 108 R CA -0.801 55.074 56.100 -0.375 0.000 0.896 108 R CB 0.343 30.340 30.300 -0.504 0.000 1.253 108 R HN 0.661 nan 8.270 nan 0.000 0.461 109 T N -0.574 113.923 114.554 -0.096 0.000 2.932 109 T HA 0.209 4.560 4.350 0.002 0.000 0.312 109 T C 0.697 175.469 174.700 0.121 0.000 1.071 109 T CA -0.739 61.374 62.100 0.021 0.000 1.128 109 T CB 0.731 69.610 68.868 0.017 0.000 0.984 109 T HN 0.328 nan 8.240 nan 0.000 0.549 110 V N 1.990 122.019 119.914 0.193 0.000 2.673 110 V HA 0.448 4.569 4.120 0.002 0.000 0.303 110 V C 0.683 176.921 176.094 0.239 0.000 1.046 110 V CA 0.240 62.711 62.300 0.286 0.000 1.126 110 V CB 0.162 32.113 31.823 0.214 0.000 0.934 110 V HN 1.267 nan 8.190 nan 0.000 0.487 111 A N 4.665 127.674 122.820 0.314 0.000 2.402 111 A HA 0.810 5.131 4.320 0.002 0.000 0.291 111 A C -0.108 177.585 177.584 0.182 0.000 1.051 111 A CA -0.134 52.031 52.037 0.213 0.000 0.716 111 A CB 1.215 20.320 19.000 0.176 0.000 1.223 111 A HN 1.313 nan 8.150 nan 0.000 0.425 112 A N 4.150 127.030 122.820 0.101 0.000 2.386 112 A HA 0.692 5.013 4.320 0.002 0.000 0.248 112 A C -2.171 175.377 177.584 -0.060 0.000 1.082 112 A CA -1.079 50.942 52.037 -0.027 0.000 0.789 112 A CB -0.282 18.728 19.000 0.018 0.000 1.025 112 A HN 0.603 nan 8.150 nan 0.000 0.490 113 P HA 0.219 nan 4.420 nan 0.000 0.278 113 P C -0.658 176.619 177.300 -0.038 0.000 1.238 113 P CA -0.229 62.854 63.100 -0.028 0.000 0.794 113 P CB 1.122 32.679 31.700 -0.238 0.000 0.955 114 S N 1.092 116.817 115.700 0.042 0.000 2.475 114 S HA 0.318 4.789 4.470 0.002 0.000 0.281 114 S C 0.223 174.724 174.600 -0.164 0.000 1.198 114 S CA -0.565 57.585 58.200 -0.083 0.000 1.063 114 S CB 0.468 63.715 63.200 0.078 0.000 0.972 114 S HN 0.207 nan 8.310 nan 0.000 0.486 115 V N 4.568 124.236 119.914 -0.411 0.000 2.472 115 V HA 0.607 4.729 4.120 0.002 0.000 0.290 115 V C -0.826 174.889 176.094 -0.631 0.000 1.037 115 V CA -0.539 61.565 62.300 -0.327 0.000 0.908 115 V CB 0.661 32.344 31.823 -0.234 0.000 0.985 115 V HN 0.750 nan 8.190 nan 0.000 0.454 116 F N 4.006 123.887 119.950 -0.115 0.000 2.578 116 F HA 0.666 5.194 4.527 0.002 0.000 0.311 116 F C -0.297 175.296 175.800 -0.344 0.000 1.094 116 F CA -0.678 57.166 58.000 -0.261 0.000 0.923 116 F CB 1.947 40.736 39.000 -0.352 0.000 1.230 116 F HN 0.320 nan 8.300 nan 0.000 0.450 117 I N 2.581 123.018 120.570 -0.222 0.000 2.465 117 I HA 0.573 4.744 4.170 0.002 0.000 0.291 117 I C -1.780 174.173 176.117 -0.275 0.000 1.014 117 I CA -0.688 60.556 61.300 -0.093 0.000 1.093 117 I CB 1.227 39.329 38.000 0.170 0.000 1.267 117 I HN 0.437 nan 8.210 nan 0.000 0.431 118 F N 8.421 128.495 119.950 0.206 0.000 2.427 118 F HA 0.555 5.083 4.527 0.002 0.000 0.348 118 F C -2.117 173.664 175.800 -0.033 0.000 1.125 118 F CA -2.252 55.778 58.000 0.049 0.000 0.989 118 F CB 1.152 40.181 39.000 0.048 0.000 1.165 118 F HN 0.261 nan 8.300 nan 0.000 0.442 119 P HA 0.215 nan 4.420 nan 0.000 0.276 119 P C -2.642 174.575 177.300 -0.138 0.000 1.261 119 P CA -1.527 61.370 63.100 -0.340 0.000 0.800 119 P CB 0.328 31.473 31.700 -0.925 0.000 1.066 120 P HA 0.033 nan 4.420 nan 0.000 0.272 120 P C 0.010 177.216 177.300 -0.156 0.000 1.223 120 P CA 0.068 63.034 63.100 -0.223 0.000 0.784 120 P CB 0.346 31.784 31.700 -0.436 0.000 0.923 121 S N 0.476 116.105 115.700 -0.119 0.000 2.601 121 S HA 0.134 4.605 4.470 0.002 0.000 0.271 121 S C 0.779 175.338 174.600 -0.068 0.000 1.305 121 S CA -0.436 57.716 58.200 -0.080 0.000 1.022 121 S CB 0.443 63.601 63.200 -0.070 0.000 0.940 121 S HN 0.308 nan 8.310 nan 0.000 0.525 122 D N 0.863 121.240 120.400 -0.038 0.000 2.218 122 D HA -0.097 4.545 4.640 0.002 0.000 0.204 122 D C 1.651 177.936 176.300 -0.025 0.000 0.976 122 D CA 1.163 55.151 54.000 -0.019 0.000 0.853 122 D CB -0.185 40.614 40.800 -0.003 0.000 0.939 122 D HN 0.873 nan 8.370 nan 0.000 0.481 123 E N 0.449 120.629 120.200 -0.033 0.000 2.072 123 E HA -0.210 4.141 4.350 0.002 0.000 0.191 123 E C 1.954 178.531 176.600 -0.039 0.000 0.985 123 E CA 0.771 57.152 56.400 -0.032 0.000 0.801 123 E CB 0.095 29.775 29.700 -0.034 0.000 0.750 123 E HN 0.256 nan 8.360 nan 0.000 0.452 124 Q N 0.336 120.102 119.800 -0.057 0.000 2.079 124 Q HA -0.135 4.206 4.340 0.002 0.000 0.200 124 Q C 2.398 178.360 176.000 -0.063 0.000 0.974 124 Q CA 0.948 56.712 55.803 -0.066 0.000 0.840 124 Q CB -0.016 28.666 28.738 -0.092 0.000 0.898 124 Q HN 0.357 nan 8.270 nan 0.000 0.430 125 L N 0.642 121.825 121.223 -0.066 0.000 2.081 125 L HA -0.237 4.104 4.340 0.002 0.000 0.212 125 L C 2.378 179.239 176.870 -0.014 0.000 1.080 125 L CA 1.444 56.258 54.840 -0.043 0.000 0.754 125 L CB -0.413 41.637 42.059 -0.015 0.000 0.893 125 L HN 0.216 nan 8.230 nan 0.000 0.433 126 K N -0.063 120.329 120.400 -0.013 0.000 2.209 126 K HA -0.127 4.195 4.320 0.002 0.000 0.204 126 K C 2.108 178.703 176.600 -0.009 0.000 1.048 126 K CA 1.626 57.910 56.287 -0.006 0.000 0.940 126 K CB -0.153 32.343 32.500 -0.007 0.000 0.729 126 K HN 0.403 nan 8.250 nan 0.000 0.451 127 S N -0.729 114.961 115.700 -0.017 0.000 2.562 127 S HA 0.101 4.572 4.470 0.002 0.000 0.221 127 S C 1.383 175.974 174.600 -0.014 0.000 0.975 127 S CA 0.415 58.605 58.200 -0.017 0.000 0.918 127 S CB 0.355 63.541 63.200 -0.024 0.000 0.772 127 S HN 0.442 nan 8.310 nan 0.000 0.531 128 G N -0.200 108.593 108.800 -0.012 0.000 2.176 128 G HA2 -0.167 3.794 3.960 0.002 0.000 0.232 128 G HA3 -0.167 3.794 3.960 0.002 0.000 0.232 128 G C 0.087 174.981 174.900 -0.010 0.000 0.986 128 G CA 0.072 45.170 45.100 -0.003 0.000 0.643 128 G HN 0.655 nan 8.290 nan 0.000 0.522 129 T N 0.074 114.607 114.554 -0.034 0.000 2.906 129 T HA 0.789 5.140 4.350 0.002 0.000 0.295 129 T C -0.338 174.296 174.700 -0.110 0.000 1.061 129 T CA 0.332 62.400 62.100 -0.053 0.000 1.000 129 T CB 2.069 70.906 68.868 -0.050 0.000 1.103 129 T HN 1.494 nan 8.240 nan 0.000 0.486 130 A N 1.717 124.445 122.820 -0.154 0.000 2.332 130 A HA 0.719 5.040 4.320 0.002 0.000 0.300 130 A C -0.321 177.103 177.584 -0.267 0.000 1.153 130 A CA -0.673 51.176 52.037 -0.313 0.000 0.764 130 A CB 0.964 19.613 19.000 -0.584 0.000 1.174 130 A HN 0.635 nan 8.150 nan 0.000 0.467 131 S N 1.259 116.817 115.700 -0.238 0.000 2.433 131 S HA 0.538 5.009 4.470 0.002 0.000 0.310 131 S C -0.276 174.225 174.600 -0.165 0.000 1.097 131 S CA -0.466 57.629 58.200 -0.174 0.000 1.103 131 S CB 1.256 64.391 63.200 -0.109 0.000 0.992 131 S HN 0.598 nan 8.310 nan 0.000 0.469 132 V N 4.196 124.007 119.914 -0.171 0.000 2.370 132 V HA 0.614 4.735 4.120 0.002 0.000 0.283 132 V C 0.048 176.219 176.094 0.128 0.000 1.023 132 V CA -0.740 61.542 62.300 -0.030 0.000 0.857 132 V CB 1.290 33.051 31.823 -0.102 0.000 0.985 132 V HN 0.678 nan 8.190 nan 0.000 0.443 133 V N 4.265 124.407 119.914 0.380 0.000 2.769 133 V HA 0.757 4.878 4.120 0.002 0.000 0.312 133 V C -0.610 175.892 176.094 0.678 0.000 1.061 133 V CA -0.471 62.146 62.300 0.529 0.000 0.931 133 V CB 1.743 33.769 31.823 0.339 0.000 1.010 133 V HN 1.017 nan 8.190 nan 0.000 0.433 134 c N 6.779 125.743 118.600 0.607 0.000 2.379 134 c HA 0.832 5.403 4.570 0.002 0.000 0.323 134 c C -0.665 173.599 174.090 0.291 0.000 1.262 134 c CA -0.606 55.910 56.329 0.311 0.000 1.581 134 c CB 0.522 42.996 42.510 -0.060 0.000 2.221 134 c HN 1.128 nan 8.230 nan 0.000 0.497 135 L N 6.555 127.954 121.223 0.292 0.000 2.333 135 L HA 0.788 5.129 4.340 0.002 0.000 0.280 135 L C -1.394 175.645 176.870 0.283 0.000 1.004 135 L CA -0.146 54.891 54.840 0.328 0.000 0.820 135 L CB 1.405 43.732 42.059 0.446 0.000 1.247 135 L HN 0.571 nan 8.230 nan 0.000 0.416 136 L N 5.760 127.131 121.223 0.246 0.000 2.295 136 L HA 0.509 4.850 4.340 0.002 0.000 0.281 136 L C -0.081 177.028 176.870 0.398 0.000 1.018 136 L CA 0.056 55.019 54.840 0.205 0.000 0.841 136 L CB 1.000 43.062 42.059 0.005 0.000 1.218 136 L HN 0.657 nan 8.230 nan 0.000 0.424 137 N N 3.058 121.985 118.700 0.379 0.000 2.430 137 N HA 0.186 4.927 4.740 0.002 0.000 0.292 137 N C -0.618 175.068 175.510 0.293 0.000 1.051 137 N CA -0.449 52.806 53.050 0.340 0.000 0.917 137 N CB 0.959 39.653 38.487 0.345 0.000 1.164 137 N HN 0.511 nan 8.380 nan 0.000 0.484 138 N N 2.087 120.887 118.700 0.166 0.000 2.650 138 N HA -0.229 4.512 4.740 0.002 0.000 0.272 138 N C -1.142 174.441 175.510 0.121 0.000 1.058 138 N CA 1.012 54.099 53.050 0.062 0.000 0.765 138 N CB -1.439 37.083 38.487 0.060 0.000 0.902 138 N HN 0.447 nan 8.380 nan 0.000 0.551 139 F N -1.270 118.727 119.950 0.078 0.000 2.618 139 F HA 0.852 5.380 4.527 0.002 0.000 0.332 139 F C -0.441 175.519 175.800 0.267 0.000 1.061 139 F CA -1.416 56.604 58.000 0.033 0.000 0.974 139 F CB 1.436 40.283 39.000 -0.254 0.000 1.310 139 F HN 0.058 nan 8.300 nan 0.000 0.491 140 Y N 1.730 122.271 120.300 0.403 0.000 2.474 140 Y HA 0.452 5.003 4.550 0.002 0.000 0.326 140 Y C -2.925 173.286 175.900 0.520 0.000 1.160 140 Y CA -2.047 56.307 58.100 0.423 0.000 1.056 140 Y CB 2.347 40.933 38.460 0.210 0.000 1.330 140 Y HN 0.551 nan 8.280 nan 0.000 0.447 141 P HA 0.166 nan 4.420 nan 0.000 0.286 141 P C 0.130 177.409 177.300 -0.034 0.000 1.293 141 P CA -0.032 62.622 63.100 -0.743 0.000 0.770 141 P CB 1.124 32.467 31.700 -0.596 0.000 1.206 142 R N -0.335 119.987 120.500 -0.297 0.000 2.120 142 R HA -0.122 4.219 4.340 0.002 0.000 0.234 142 R C 0.165 176.501 176.300 0.061 0.000 1.123 142 R CA 1.168 57.068 56.100 -0.334 0.000 0.975 142 R CB -0.380 29.382 30.300 -0.896 0.000 0.866 142 R HN 0.506 nan 8.270 nan 0.000 0.446 143 E N 0.288 120.469 120.200 -0.030 0.000 2.415 143 E HA 0.225 4.577 4.350 0.002 0.000 0.260 143 E C -0.920 175.682 176.600 0.003 0.000 1.016 143 E CA 0.397 56.779 56.400 -0.030 0.000 0.924 143 E CB 1.361 31.005 29.700 -0.095 0.000 0.961 143 E HN 0.354 nan 8.360 nan 0.000 0.459 144 A N 3.301 126.117 122.820 -0.006 0.000 2.572 144 A HA 0.695 5.017 4.320 0.002 0.000 0.295 144 A C -1.191 176.346 177.584 -0.078 0.000 1.072 144 A CA -0.971 51.018 52.037 -0.081 0.000 0.691 144 A CB 1.572 20.369 19.000 -0.338 0.000 1.291 144 A HN 0.386 nan 8.150 nan 0.000 0.404 145 K N 0.897 121.241 120.400 -0.094 0.000 2.426 145 K HA 0.677 4.998 4.320 0.002 0.000 0.254 145 K C -1.941 174.599 176.600 -0.100 0.000 0.936 145 K CA -0.287 55.956 56.287 -0.072 0.000 0.801 145 K CB 1.903 34.368 32.500 -0.058 0.000 1.139 145 K HN 0.537 nan 8.250 nan 0.000 0.424 146 V N 4.118 123.979 119.914 -0.089 0.000 2.495 146 V HA 0.463 4.584 4.120 0.002 0.000 0.298 146 V C -1.026 174.991 176.094 -0.128 0.000 1.031 146 V CA -0.628 61.581 62.300 -0.151 0.000 0.871 146 V CB 1.504 33.231 31.823 -0.160 0.000 0.988 146 V HN 0.824 nan 8.190 nan 0.000 0.432 147 Q N 3.766 123.454 119.800 -0.186 0.000 2.310 147 Q HA 0.436 4.777 4.340 0.002 0.000 0.270 147 Q C -1.630 174.285 176.000 -0.142 0.000 1.025 147 Q CA -0.272 55.474 55.803 -0.095 0.000 0.772 147 Q CB 1.297 30.000 28.738 -0.058 0.000 1.253 147 Q HN 0.636 nan 8.270 nan 0.000 0.450 148 W N 3.387 124.689 121.300 0.003 0.000 2.316 148 W HA 0.538 5.199 4.660 0.002 0.000 0.321 148 W C -0.063 176.436 176.519 -0.033 0.000 1.203 148 W CA -0.328 57.020 57.345 0.005 0.000 1.214 148 W CB 1.209 30.689 29.460 0.033 0.000 1.169 148 W HN 0.371 nan 8.180 nan 0.000 0.561 149 K N 1.913 122.445 120.400 0.220 0.000 2.513 149 K HA 0.556 4.877 4.320 0.002 0.000 0.251 149 K C -1.607 174.963 176.600 -0.051 0.000 0.939 149 K CA -0.940 55.374 56.287 0.045 0.000 0.793 149 K CB 2.439 34.928 32.500 -0.017 0.000 1.241 149 K HN 0.124 nan 8.250 nan 0.000 0.431 150 V N 3.067 122.865 119.914 -0.192 0.000 2.376 150 V HA 0.147 4.268 4.120 0.002 0.000 0.287 150 V C -0.454 175.411 176.094 -0.382 0.000 1.015 150 V CA -0.713 61.311 62.300 -0.461 0.000 0.834 150 V CB 1.287 32.731 31.823 -0.632 0.000 1.001 150 V HN 0.884 nan 8.190 nan 0.000 0.428 151 D N 4.223 124.431 120.400 -0.321 0.000 2.708 151 D HA -0.215 4.426 4.640 0.002 0.000 0.236 151 D C 1.064 177.289 176.300 -0.126 0.000 1.146 151 D CA 1.200 55.093 54.000 -0.179 0.000 0.662 151 D CB -0.801 39.933 40.800 -0.109 0.000 1.059 151 D HN 0.883 nan 8.370 nan 0.000 0.428 152 N N -2.647 115.979 118.700 -0.123 0.000 2.863 152 N HA -0.252 4.489 4.740 0.002 0.000 0.245 152 N C 0.058 175.524 175.510 -0.073 0.000 1.001 152 N CA 1.299 54.299 53.050 -0.082 0.000 0.901 152 N CB -0.849 37.602 38.487 -0.060 0.000 1.124 152 N HN 0.543 nan 8.380 nan 0.000 0.582 153 A N 0.866 123.626 122.820 -0.099 0.000 2.320 153 A HA 0.513 4.834 4.320 0.002 0.000 0.287 153 A C 0.346 177.894 177.584 -0.059 0.000 1.181 153 A CA -0.391 51.598 52.037 -0.079 0.000 0.831 153 A CB 0.750 19.685 19.000 -0.107 0.000 1.102 153 A HN 0.265 nan 8.150 nan 0.000 0.513 154 L N 2.658 123.865 121.223 -0.027 0.000 2.410 154 L HA 0.180 4.521 4.340 0.002 0.000 0.273 154 L C 0.113 176.993 176.870 0.016 0.000 1.144 154 L CA 0.493 55.335 54.840 0.003 0.000 0.863 154 L CB 0.493 42.556 42.059 0.005 0.000 1.140 154 L HN 0.665 nan 8.230 nan 0.000 0.463 155 Q N 3.347 123.182 119.800 0.059 0.000 2.259 155 Q HA 0.437 4.778 4.340 0.002 0.000 0.249 155 Q C -0.615 175.429 176.000 0.074 0.000 0.914 155 Q CA -0.161 55.678 55.803 0.061 0.000 0.904 155 Q CB 1.661 30.457 28.738 0.097 0.000 1.213 155 Q HN 0.665 nan 8.270 nan 0.000 0.428 156 S N -0.564 115.163 115.700 0.045 0.000 2.572 156 S HA 0.554 5.025 4.470 0.002 0.000 0.274 156 S C 0.345 174.964 174.600 0.032 0.000 1.150 156 S CA 0.386 58.614 58.200 0.046 0.000 0.944 156 S CB 0.976 64.197 63.200 0.034 0.000 1.071 156 S HN 0.877 nan 8.310 nan 0.000 0.479 157 G N 3.984 112.806 108.800 0.037 0.000 2.184 157 G HA2 -0.278 3.683 3.960 0.002 0.000 0.264 157 G HA3 -0.278 3.683 3.960 0.002 0.000 0.264 157 G C 0.190 175.099 174.900 0.014 0.000 0.975 157 G CA 0.666 45.782 45.100 0.026 0.000 0.642 157 G HN 1.132 nan 8.290 nan 0.000 0.536 158 N N -0.696 118.005 118.700 0.003 0.000 2.282 158 N HA 0.390 5.131 4.740 0.002 0.000 0.240 158 N C 0.261 175.731 175.510 -0.067 0.000 1.182 158 N CA 0.254 53.286 53.050 -0.029 0.000 0.874 158 N CB 0.797 39.259 38.487 -0.041 0.000 1.126 158 N HN 0.640 nan 8.380 nan 0.000 0.516 159 S N -0.300 115.391 115.700 -0.016 0.000 2.569 159 S HA 0.449 4.920 4.470 0.002 0.000 0.280 159 S C -1.179 173.461 174.600 0.066 0.000 1.111 159 S CA -0.677 57.523 58.200 0.001 0.000 0.887 159 S CB 2.712 65.963 63.200 0.086 0.000 1.095 159 S HN 0.185 nan 8.310 nan 0.000 0.476 160 Q N 0.482 120.334 119.800 0.087 0.000 2.389 160 Q HA 0.532 4.873 4.340 0.002 0.000 0.277 160 Q C -1.425 174.653 176.000 0.130 0.000 1.082 160 Q CA -0.690 55.167 55.803 0.090 0.000 0.810 160 Q CB 2.736 31.508 28.738 0.057 0.000 1.374 160 Q HN 0.907 nan 8.270 nan 0.000 0.422 161 E N -0.206 120.066 120.200 0.120 0.000 2.393 161 E HA 0.750 5.101 4.350 0.002 0.000 0.273 161 E C -1.349 175.317 176.600 0.110 0.000 0.918 161 E CA -0.833 55.648 56.400 0.135 0.000 0.773 161 E CB 2.143 31.931 29.700 0.148 0.000 1.275 161 E HN 0.510 nan 8.360 nan 0.000 0.451 162 S N 0.376 116.147 115.700 0.118 0.000 2.564 162 S HA 0.686 5.158 4.470 0.002 0.000 0.274 162 S C -1.084 173.593 174.600 0.127 0.000 1.124 162 S CA -0.718 57.545 58.200 0.105 0.000 0.869 162 S CB 1.671 64.922 63.200 0.085 0.000 1.105 162 S HN 0.433 nan 8.310 nan 0.000 0.472 163 V N 2.069 122.056 119.914 0.121 0.000 2.735 163 V HA 0.676 4.797 4.120 0.002 0.000 0.310 163 V C 0.643 176.818 176.094 0.136 0.000 1.061 163 V CA -0.536 61.853 62.300 0.148 0.000 0.913 163 V CB 1.922 33.830 31.823 0.142 0.000 1.005 163 V HN 1.178 nan 8.190 nan 0.000 0.428 164 T N 0.402 115.043 114.554 0.144 0.000 2.788 164 T HA 0.402 4.753 4.350 0.002 0.000 0.287 164 T C -0.041 174.759 174.700 0.166 0.000 1.007 164 T CA -0.615 61.553 62.100 0.113 0.000 1.005 164 T CB 0.948 69.853 68.868 0.061 0.000 1.012 164 T HN 0.569 nan 8.240 nan 0.000 0.530 165 E N 0.674 120.934 120.200 0.099 0.000 2.374 165 E HA 0.115 4.466 4.350 0.002 0.000 0.260 165 E C 0.205 176.784 176.600 -0.035 0.000 1.101 165 E CA -0.374 56.090 56.400 0.107 0.000 0.907 165 E CB 0.625 30.359 29.700 0.057 0.000 1.014 165 E HN 0.715 nan 8.360 nan 0.000 0.427 166 Q N 1.260 120.969 119.800 -0.151 0.000 2.286 166 Q HA -0.094 4.247 4.340 0.002 0.000 0.290 166 Q C -0.592 175.211 176.000 -0.329 0.000 1.049 166 Q CA 0.305 55.750 55.803 -0.596 0.000 0.923 166 Q CB 0.391 28.817 28.738 -0.520 0.000 1.183 166 Q HN 0.346 nan 8.270 nan 0.000 0.383 167 D N 0.906 121.099 120.400 -0.345 0.000 2.424 167 D HA -0.044 4.597 4.640 0.002 0.000 0.244 167 D C 0.926 177.115 176.300 -0.184 0.000 1.134 167 D CA 0.518 54.393 54.000 -0.208 0.000 0.881 167 D CB 0.862 41.552 40.800 -0.183 0.000 1.191 167 D HN 0.572 nan 8.370 nan 0.000 0.445 168 S N 3.299 118.922 115.700 -0.129 0.000 2.447 168 S HA -0.196 4.275 4.470 0.002 0.000 0.233 168 S C 1.361 175.894 174.600 -0.112 0.000 1.006 168 S CA 0.866 58.998 58.200 -0.113 0.000 0.957 168 S CB -0.212 62.944 63.200 -0.073 0.000 0.773 168 S HN 0.683 nan 8.310 nan 0.000 0.507 169 K N 0.451 120.788 120.400 -0.106 0.000 2.367 169 K HA 0.292 4.613 4.320 0.002 0.000 0.198 169 K C 0.957 177.491 176.600 -0.110 0.000 1.132 169 K CA 0.649 56.879 56.287 -0.094 0.000 0.941 169 K CB -0.336 32.123 32.500 -0.068 0.000 1.052 169 K HN 0.174 nan 8.250 nan 0.000 0.507 170 D N 1.304 121.631 120.400 -0.121 0.000 2.103 170 D HA 0.002 4.643 4.640 0.002 0.000 0.199 170 D C 0.010 176.200 176.300 -0.183 0.000 0.978 170 D CA 1.701 55.624 54.000 -0.128 0.000 0.829 170 D CB 0.249 40.977 40.800 -0.120 0.000 0.981 170 D HN 0.133 nan 8.370 nan 0.000 0.464 171 S N -1.510 114.050 115.700 -0.233 0.000 3.315 171 S HA -0.159 4.312 4.470 0.002 0.000 0.283 171 S C 0.320 174.727 174.600 -0.322 0.000 1.279 171 S CA 0.750 58.763 58.200 -0.312 0.000 0.984 171 S CB -2.033 60.959 63.200 -0.346 0.000 1.184 171 S HN 0.562 nan 8.310 nan 0.000 0.653 172 T N -1.134 113.248 114.554 -0.286 0.000 2.923 172 T HA 0.790 5.141 4.350 0.002 0.000 0.281 172 T C -0.421 173.970 174.700 -0.516 0.000 0.995 172 T CA -0.584 61.371 62.100 -0.241 0.000 0.985 172 T CB 1.255 70.049 68.868 -0.124 0.000 1.114 172 T HN 0.174 nan 8.240 nan 0.000 0.548 173 Y N -0.772 119.282 120.300 -0.409 0.000 2.562 173 Y HA 0.658 5.209 4.550 0.002 0.000 0.343 173 Y C 0.357 175.789 175.900 -0.780 0.000 1.025 173 Y CA -0.868 56.887 58.100 -0.575 0.000 1.082 173 Y CB 2.732 40.758 38.460 -0.725 0.000 1.264 173 Y HN 0.750 nan 8.280 nan 0.000 0.478 174 S N 2.105 117.707 115.700 -0.163 0.000 2.548 174 S HA 0.695 5.166 4.470 0.002 0.000 0.286 174 S C -1.723 173.041 174.600 0.273 0.000 1.098 174 S CA -0.748 57.510 58.200 0.096 0.000 0.930 174 S CB 1.743 65.002 63.200 0.098 0.000 1.070 174 S HN 0.574 nan 8.310 nan 0.000 0.480 175 L N 1.722 123.212 121.223 0.444 0.000 2.401 175 L HA 0.806 5.148 4.340 0.002 0.000 0.266 175 L C -0.811 176.211 176.870 0.252 0.000 0.991 175 L CA -0.161 54.882 54.840 0.338 0.000 0.818 175 L CB 2.100 44.391 42.059 0.388 0.000 1.321 175 L HN 0.653 nan 8.230 nan 0.000 0.413 176 S N 2.116 117.939 115.700 0.206 0.000 2.482 176 S HA 0.675 5.146 4.470 0.002 0.000 0.303 176 S C -1.084 173.643 174.600 0.211 0.000 1.091 176 S CA -0.401 57.922 58.200 0.205 0.000 1.057 176 S CB 1.561 64.861 63.200 0.165 0.000 1.031 176 S HN 0.667 nan 8.310 nan 0.000 0.485 177 S N 3.146 119.010 115.700 0.274 0.000 2.647 177 S HA 0.637 5.108 4.470 0.002 0.000 0.300 177 S C -1.044 173.837 174.600 0.469 0.000 1.129 177 S CA -0.432 57.981 58.200 0.355 0.000 1.029 177 S CB 1.164 64.598 63.200 0.390 0.000 1.007 177 S HN 0.691 nan 8.310 nan 0.000 0.484 178 T N 5.356 120.086 114.554 0.294 0.000 2.770 178 T HA 0.437 4.788 4.350 0.002 0.000 0.283 178 T C -0.706 173.941 174.700 -0.088 0.000 0.988 178 T CA -0.399 61.782 62.100 0.136 0.000 0.957 178 T CB 0.916 69.823 68.868 0.065 0.000 0.930 178 T HN 0.568 nan 8.240 nan 0.000 0.443 179 L N 4.167 125.118 121.223 -0.454 0.000 2.275 179 L HA 0.596 4.937 4.340 0.002 0.000 0.288 179 L C -0.263 176.385 176.870 -0.370 0.000 1.046 179 L CA 0.277 54.679 54.840 -0.729 0.000 0.805 179 L CB 0.986 42.087 42.059 -1.596 0.000 1.193 179 L HN 0.556 nan 8.230 nan 0.000 0.426 180 T N 6.732 121.150 114.554 -0.227 0.000 2.792 180 T HA 0.686 5.037 4.350 0.002 0.000 0.280 180 T C -0.443 174.207 174.700 -0.082 0.000 0.990 180 T CA -0.333 61.685 62.100 -0.136 0.000 0.960 180 T CB 0.816 69.632 68.868 -0.087 0.000 0.939 180 T HN 0.483 nan 8.240 nan 0.000 0.439 181 L N 1.808 122.998 121.223 -0.055 0.000 2.350 181 L HA 0.662 5.003 4.340 0.002 0.000 0.260 181 L C 0.582 177.467 176.870 0.024 0.000 1.015 181 L CA -1.278 53.576 54.840 0.023 0.000 0.821 181 L CB 2.181 44.317 42.059 0.129 0.000 1.370 181 L HN 0.674 nan 8.230 nan 0.000 0.416 182 S N -0.510 115.225 115.700 0.058 0.000 2.614 182 S HA 0.155 4.626 4.470 0.002 0.000 0.265 182 S C 0.792 175.446 174.600 0.091 0.000 1.303 182 S CA -0.427 57.803 58.200 0.050 0.000 1.000 182 S CB 1.414 64.645 63.200 0.051 0.000 0.935 182 S HN 0.782 nan 8.310 nan 0.000 0.551 183 K N 1.019 121.462 120.400 0.072 0.000 2.057 183 K HA -0.136 4.186 4.320 0.002 0.000 0.207 183 K C 2.201 178.890 176.600 0.150 0.000 1.049 183 K CA 1.346 57.703 56.287 0.116 0.000 0.931 183 K CB -0.939 31.602 32.500 0.069 0.000 0.714 183 K HN 0.764 nan 8.250 nan 0.000 0.440 184 A N 1.826 124.703 122.820 0.095 0.000 1.859 184 A HA -0.239 4.082 4.320 0.002 0.000 0.217 184 A C 1.790 179.427 177.584 0.088 0.000 1.198 184 A CA 2.222 54.302 52.037 0.072 0.000 0.629 184 A CB -0.890 18.137 19.000 0.046 0.000 0.830 184 A HN 0.447 nan 8.150 nan 0.000 0.446 185 D N -1.855 118.620 120.400 0.125 0.000 2.104 185 D HA -0.170 4.471 4.640 0.002 0.000 0.194 185 D C 1.710 178.189 176.300 0.299 0.000 0.994 185 D CA 1.648 55.758 54.000 0.183 0.000 0.830 185 D CB -0.520 40.404 40.800 0.207 0.000 0.959 185 D HN 0.572 nan 8.370 nan 0.000 0.452 186 Y N 1.969 122.381 120.300 0.187 0.000 2.165 186 Y HA -0.184 4.368 4.550 0.002 0.000 0.286 186 Y C 1.712 177.757 175.900 0.242 0.000 1.155 186 Y CA 1.536 59.785 58.100 0.248 0.000 1.164 186 Y CB -0.039 38.461 38.460 0.067 0.000 0.978 186 Y HN 0.003 nan 8.280 nan 0.000 0.513 187 E N -0.272 119.969 120.200 0.068 0.000 2.511 187 E HA -0.095 4.256 4.350 0.002 0.000 0.196 187 E C 1.307 177.843 176.600 -0.107 0.000 1.066 187 E CA 0.439 56.806 56.400 -0.056 0.000 0.871 187 E CB -0.012 29.705 29.700 0.028 0.000 0.863 187 E HN 0.420 nan 8.360 nan 0.000 0.520 188 K N -0.075 120.213 120.400 -0.187 0.000 2.374 188 K HA 0.097 4.418 4.320 0.002 0.000 0.196 188 K C -0.255 175.949 176.600 -0.659 0.000 1.023 188 K CA 0.203 56.244 56.287 -0.409 0.000 1.103 188 K CB 0.404 32.597 32.500 -0.511 0.000 0.848 188 K HN 0.125 nan 8.250 nan 0.000 0.528 189 H N -1.777 117.264 119.070 -0.048 0.000 2.949 189 H HA 0.225 4.782 4.556 0.002 0.000 0.356 189 H C 0.407 175.682 175.328 -0.089 0.000 1.212 189 H CA -0.957 55.024 56.048 -0.112 0.000 1.136 189 H CB 1.580 31.198 29.762 -0.239 0.000 1.869 189 H HN -0.176 nan 8.280 nan 0.000 0.556 190 K N -0.249 120.149 120.400 -0.004 0.000 2.412 190 K HA 0.268 4.589 4.320 0.002 0.000 0.201 190 K C -0.496 176.079 176.600 -0.042 0.000 1.275 190 K CA 0.226 56.518 56.287 0.008 0.000 0.910 190 K CB 0.517 33.016 32.500 -0.002 0.000 1.346 190 K HN 0.169 nan 8.250 nan 0.000 0.490 191 V N 3.209 123.009 119.914 -0.188 0.000 2.385 191 V HA 0.247 4.368 4.120 0.002 0.000 0.269 191 V C -1.220 174.594 176.094 -0.468 0.000 1.043 191 V CA -0.515 61.644 62.300 -0.236 0.000 0.906 191 V CB -0.104 31.625 31.823 -0.156 0.000 0.995 191 V HN 0.130 nan 8.190 nan 0.000 0.467 192 Y N 3.351 123.381 120.300 -0.449 0.000 2.331 192 Y HA 0.555 5.106 4.550 0.002 0.000 0.338 192 Y C 0.476 176.247 175.900 -0.215 0.000 0.976 192 Y CA -0.672 57.213 58.100 -0.359 0.000 1.137 192 Y CB 1.433 39.528 38.460 -0.607 0.000 1.172 192 Y HN 0.668 nan 8.280 nan 0.000 0.478 193 E N 2.051 122.301 120.200 0.082 0.000 2.248 193 E HA 0.499 4.850 4.350 0.002 0.000 0.267 193 E C -1.469 175.108 176.600 -0.038 0.000 0.877 193 E CA -0.936 55.479 56.400 0.026 0.000 0.759 193 E CB 2.161 31.834 29.700 -0.045 0.000 1.182 193 E HN 0.511 nan 8.360 nan 0.000 0.418 194 c N 3.172 121.630 118.600 -0.236 0.000 2.271 194 c HA 0.321 4.892 4.570 0.002 0.000 0.323 194 c C -0.267 173.613 174.090 -0.351 0.000 1.245 194 c CA -0.354 55.623 56.329 -0.587 0.000 1.548 194 c CB -0.394 41.688 42.510 -0.715 0.000 2.214 194 c HN 0.836 nan 8.230 nan 0.000 0.477 195 E N 4.384 124.397 120.200 -0.312 0.000 2.156 195 E HA 0.571 4.922 4.350 0.002 0.000 0.279 195 E C -1.225 175.253 176.600 -0.205 0.000 0.965 195 E CA -0.282 55.997 56.400 -0.203 0.000 0.789 195 E CB 1.449 31.066 29.700 -0.139 0.000 1.098 195 E HN 0.635 nan 8.360 nan 0.000 0.397 196 V N 3.952 123.763 119.914 -0.172 0.000 2.448 196 V HA 0.327 4.448 4.120 0.002 0.000 0.295 196 V C -0.225 175.801 176.094 -0.113 0.000 1.025 196 V CA -0.620 61.584 62.300 -0.161 0.000 0.859 196 V CB 1.991 33.704 31.823 -0.184 0.000 0.988 196 V HN 0.709 nan 8.190 nan 0.000 0.431 197 T N 4.796 119.291 114.554 -0.098 0.000 2.792 197 T HA 0.575 4.926 4.350 0.002 0.000 0.280 197 T C -0.850 173.832 174.700 -0.030 0.000 0.990 197 T CA -0.322 61.741 62.100 -0.063 0.000 0.960 197 T CB 0.620 69.449 68.868 -0.065 0.000 0.939 197 T HN 0.774 nan 8.240 nan 0.000 0.439 198 H N 1.560 120.555 119.070 -0.125 0.000 3.046 198 H HA 0.216 4.773 4.556 0.002 0.000 0.361 198 H C 0.434 175.723 175.328 -0.065 0.000 1.235 198 H CA -0.469 55.504 56.048 -0.125 0.000 1.146 198 H CB 2.110 31.765 29.762 -0.178 0.000 1.859 198 H HN 0.669 nan 8.280 nan 0.000 0.548 199 Q N 2.091 121.548 119.800 -0.571 0.000 2.181 199 Q HA -0.069 4.272 4.340 0.002 0.000 0.205 199 Q C 1.311 177.305 176.000 -0.011 0.000 0.980 199 Q CA 1.850 57.495 55.803 -0.264 0.000 0.862 199 Q CB -0.185 28.363 28.738 -0.315 0.000 0.905 199 Q HN 0.816 nan 8.270 nan 0.000 0.429 200 G N 0.172 109.136 108.800 0.273 0.000 2.744 200 G HA2 0.087 4.048 3.960 0.002 0.000 0.211 200 G HA3 0.087 4.048 3.960 0.002 0.000 0.211 200 G C 0.292 175.281 174.900 0.148 0.000 1.143 200 G CA -0.139 45.124 45.100 0.272 0.000 0.788 200 G HN 0.172 nan 8.290 nan 0.000 0.534 201 L N 1.314 122.607 121.223 0.117 0.000 2.282 201 L HA 0.230 4.571 4.340 0.002 0.000 0.288 201 L C 1.544 178.425 176.870 0.018 0.000 1.033 201 L CA -0.644 54.222 54.840 0.044 0.000 0.807 201 L CB 1.972 44.043 42.059 0.021 0.000 1.209 201 L HN 0.107 nan 8.230 nan 0.000 0.423 202 S N 0.695 116.400 115.700 0.008 0.000 2.399 202 S HA -0.076 4.395 4.470 0.002 0.000 0.231 202 S C 0.748 175.342 174.600 -0.010 0.000 1.022 202 S CA 0.737 58.937 58.200 -0.000 0.000 0.983 202 S CB -0.277 62.922 63.200 -0.001 0.000 0.803 202 S HN 0.753 nan 8.310 nan 0.000 0.480 203 S N 0.045 115.736 115.700 -0.015 0.000 2.607 203 S HA 0.650 5.121 4.470 0.002 0.000 0.273 203 S C -3.555 171.026 174.600 -0.032 0.000 1.148 203 S CA -1.843 56.343 58.200 -0.024 0.000 0.833 203 S CB 0.836 64.022 63.200 -0.024 0.000 1.130 203 S HN -0.043 nan 8.310 nan 0.000 0.470 204 P HA 0.223 nan 4.420 nan 0.000 0.264 204 P C -0.738 176.524 177.300 -0.064 0.000 1.193 204 P CA -0.265 62.802 63.100 -0.055 0.000 0.763 204 P CB 0.459 32.124 31.700 -0.059 0.000 0.810 205 V N 4.175 124.040 119.914 -0.081 0.000 2.427 205 V HA 0.440 4.561 4.120 0.002 0.000 0.286 205 V C -0.447 175.581 176.094 -0.111 0.000 1.034 205 V CA 0.089 62.333 62.300 -0.092 0.000 0.893 205 V CB 1.411 33.171 31.823 -0.105 0.000 0.982 205 V HN 0.505 nan 8.190 nan 0.000 0.452 206 T N 7.288 121.782 114.554 -0.099 0.000 2.807 206 T HA 0.556 4.908 4.350 0.002 0.000 0.279 206 T C -0.775 173.868 174.700 -0.095 0.000 0.993 206 T CA -0.677 61.360 62.100 -0.105 0.000 0.970 206 T CB 1.205 70.023 68.868 -0.083 0.000 0.950 206 T HN 0.608 nan 8.240 nan 0.000 0.441 207 K N 2.451 122.789 120.400 -0.103 0.000 2.292 207 K HA 0.775 5.096 4.320 0.002 0.000 0.257 207 K C -0.365 176.233 176.600 -0.004 0.000 0.940 207 K CA -0.660 55.588 56.287 -0.065 0.000 0.811 207 K CB 1.986 34.428 32.500 -0.097 0.000 1.120 207 K HN 0.846 nan 8.250 nan 0.000 0.428 208 S N 1.034 116.769 115.700 0.059 0.000 2.656 208 S HA 0.838 5.310 4.470 0.002 0.000 0.273 208 S C -1.009 173.731 174.600 0.234 0.000 1.168 208 S CA -0.963 57.298 58.200 0.102 0.000 0.817 208 S CB 1.290 64.491 63.200 0.001 0.000 1.146 208 S HN 0.493 nan 8.310 nan 0.000 0.475 209 F N -1.072 118.959 119.950 0.136 0.000 2.668 209 F HA 0.781 5.309 4.527 0.002 0.000 0.309 209 F C -1.584 174.317 175.800 0.168 0.000 1.117 209 F CA -1.066 57.014 58.000 0.132 0.000 0.951 209 F CB 0.900 39.983 39.000 0.139 0.000 1.323 209 F HN 0.520 nan 8.300 nan 0.000 0.451 210 N N 1.891 120.775 118.700 0.307 0.000 2.437 210 N HA 0.324 5.065 4.740 0.002 0.000 0.259 210 N C -0.782 174.934 175.510 0.344 0.000 0.983 210 N CA -0.741 52.427 53.050 0.196 0.000 0.937 210 N CB 1.281 39.847 38.487 0.131 0.000 1.122 210 N HN 0.672 nan 8.380 nan 0.000 0.499 211 R N 1.740 122.426 120.500 0.309 0.000 2.734 211 R HA 0.181 4.522 4.340 0.002 0.000 0.266 211 R C 1.113 177.513 176.300 0.166 0.000 1.044 211 R CA 1.262 57.540 56.100 0.297 0.000 1.128 211 R CB 0.069 30.412 30.300 0.072 0.000 1.010 211 R HN 0.775 nan 8.270 nan 0.000 0.461 212 G N 2.430 111.317 108.800 0.145 0.000 2.855 212 G HA2 -0.434 3.528 3.960 0.002 0.000 0.231 212 G HA3 -0.434 3.528 3.960 0.002 0.000 0.231 212 G C 0.128 175.083 174.900 0.092 0.000 1.242 212 G CA 0.661 45.817 45.100 0.094 0.000 0.789 212 G HN 0.766 nan 8.290 nan 0.000 0.517 213 E N 1.489 121.752 120.200 0.105 0.000 3.072 213 E HA 0.226 4.577 4.350 0.002 0.000 0.241 213 E C 0.566 177.216 176.600 0.083 0.000 0.962 213 E CA 0.482 56.936 56.400 0.090 0.000 0.955 213 E CB -0.537 29.228 29.700 0.108 0.000 0.899 213 E HN 0.546 nan 8.360 nan 0.000 0.547 214 C N 0.000 119.336 119.300 0.060 0.000 2.653 214 C HA 0.000 4.461 4.460 0.002 0.000 0.325 214 C CA 0.000 59.048 59.018 0.050 0.000 1.963 214 C CB 0.000 27.765 27.740 0.042 0.000 2.134 214 C HN 0.000 nan 8.230 nan 0.000 0.568