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 3bqu_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 R VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.557 177.584 -0.045 0.000 1.274 1 A CA 0.000 52.019 52.037 -0.030 0.000 0.836 1 A CB 0.000 18.996 19.000 -0.006 0.000 0.831 2 L N 0.416 121.596 121.223 -0.073 0.000 2.467 2 L HA 0.453 4.793 4.340 0.000 0.000 0.270 2 L C -0.031 176.822 176.870 -0.028 0.000 1.205 2 L CA 0.288 55.077 54.840 -0.085 0.000 0.828 2 L CB 0.546 42.519 42.059 -0.145 0.000 1.101 2 L HN 0.749 nan 8.230 nan 0.000 0.479 3 Q N 4.824 124.614 119.800 -0.017 0.000 2.372 3 Q HA 0.487 4.827 4.340 0.000 0.000 0.273 3 Q C -1.437 174.574 176.000 0.017 0.000 1.078 3 Q CA -0.650 55.158 55.803 0.008 0.000 0.806 3 Q CB 2.673 31.418 28.738 0.012 0.000 1.332 3 Q HN 0.617 nan 8.270 nan 0.000 0.435 4 L N 2.419 123.656 121.223 0.024 0.000 2.356 4 L HA 0.381 4.721 4.340 0.000 0.000 0.264 4 L C -0.690 176.202 176.870 0.037 0.000 1.029 4 L CA -0.330 54.522 54.840 0.020 0.000 0.897 4 L CB 1.463 43.514 42.059 -0.015 0.000 1.256 4 L HN 0.580 nan 8.230 nan 0.000 0.444 5 T N 2.274 116.856 114.554 0.047 0.000 2.727 5 T HA 0.265 4.615 4.350 0.000 0.000 0.298 5 T C 0.055 174.799 174.700 0.073 0.000 0.942 5 T CA -0.371 61.762 62.100 0.056 0.000 0.997 5 T CB 0.775 69.673 68.868 0.050 0.000 0.917 5 T HN 0.433 nan 8.240 nan 0.000 0.487 6 Q N 1.808 121.654 119.800 0.078 0.000 2.293 6 Q HA 0.538 4.878 4.340 0.000 0.000 0.251 6 Q C -0.165 175.897 176.000 0.104 0.000 0.930 6 Q CA -0.433 55.438 55.803 0.114 0.000 0.893 6 Q CB 1.323 30.134 28.738 0.121 0.000 1.215 6 Q HN 0.567 nan 8.270 nan 0.000 0.425 7 S N 2.415 118.190 115.700 0.124 0.000 2.619 7 S HA 0.520 4.990 4.470 0.000 0.000 0.280 7 S C -2.570 172.081 174.600 0.085 0.000 1.150 7 S CA -1.438 56.815 58.200 0.089 0.000 0.978 7 S CB 1.293 64.538 63.200 0.075 0.000 1.041 7 S HN 0.376 nan 8.310 nan 0.000 0.485 8 P HA 0.297 nan 4.420 nan 0.000 0.289 8 P C 0.409 177.742 177.300 0.055 0.000 1.299 8 P CA -0.428 62.702 63.100 0.051 0.000 0.766 8 P CB 0.770 32.493 31.700 0.039 0.000 1.226 9 S N -2.187 113.539 115.700 0.042 0.000 2.483 9 S HA 0.147 4.617 4.470 0.000 0.000 0.221 9 S C 0.891 175.512 174.600 0.035 0.000 1.030 9 S CA 0.151 58.372 58.200 0.035 0.000 0.925 9 S CB -0.251 62.964 63.200 0.026 0.000 0.795 9 S HN 0.574 nan 8.310 nan 0.000 0.511 10 S N 0.469 116.192 115.700 0.039 0.000 2.541 10 S HA 0.747 5.217 4.470 0.000 0.000 0.271 10 S C -1.326 173.308 174.600 0.057 0.000 1.133 10 S CA -0.913 57.318 58.200 0.051 0.000 0.876 10 S CB 1.387 64.607 63.200 0.033 0.000 1.105 10 S HN 0.786 nan 8.310 nan 0.000 0.470 11 L N 0.543 121.817 121.223 0.084 0.000 2.568 11 L HA 0.861 5.202 4.340 0.000 0.000 0.257 11 L C -1.258 175.693 176.870 0.134 0.000 1.024 11 L CA -0.833 54.060 54.840 0.089 0.000 0.854 11 L CB 1.676 43.778 42.059 0.072 0.000 1.460 11 L HN 0.504 nan 8.230 nan 0.000 0.409 12 S N 0.590 116.372 115.700 0.137 0.000 2.472 12 S HA 0.960 5.430 4.470 0.000 0.000 0.303 12 S C -0.285 174.417 174.600 0.170 0.000 1.099 12 S CA -0.115 58.195 58.200 0.184 0.000 1.077 12 S CB 1.615 64.938 63.200 0.205 0.000 1.031 12 S HN 1.008 nan 8.310 nan 0.000 0.487 13 A N 2.082 125.029 122.820 0.212 0.000 2.583 13 A HA 0.911 5.232 4.320 0.000 0.000 0.289 13 A C -0.781 176.958 177.584 0.259 0.000 1.151 13 A CA -0.748 51.423 52.037 0.224 0.000 0.695 13 A CB 1.310 20.460 19.000 0.251 0.000 1.290 13 A HN 0.636 nan 8.150 nan 0.000 0.419 14 S N -1.116 114.725 115.700 0.235 0.000 2.638 14 S HA 0.622 5.092 4.470 0.000 0.000 0.302 14 S C -0.325 174.447 174.600 0.288 0.000 1.096 14 S CA -0.464 57.873 58.200 0.229 0.000 0.953 14 S CB 1.706 64.970 63.200 0.107 0.000 1.107 14 S HN 1.462 nan 8.310 nan 0.000 0.503 15 V N 1.954 122.041 119.914 0.288 0.000 2.740 15 V HA 0.459 4.579 4.120 0.000 0.000 0.303 15 V C 1.163 177.294 176.094 0.062 0.000 1.054 15 V CA 1.462 63.874 62.300 0.187 0.000 1.106 15 V CB 0.258 32.187 31.823 0.177 0.000 0.957 15 V HN 1.444 nan 8.190 nan 0.000 0.486 16 G N 4.111 112.908 108.800 -0.006 0.000 2.198 16 G HA2 -0.219 3.742 3.960 0.000 0.000 0.260 16 G HA3 -0.219 3.742 3.960 0.000 0.000 0.260 16 G C -0.187 174.701 174.900 -0.020 0.000 1.025 16 G CA 0.570 45.655 45.100 -0.025 0.000 0.769 16 G HN 0.883 nan 8.290 nan 0.000 0.507 17 D N -1.224 119.165 120.400 -0.018 0.000 2.549 17 D HA 0.734 5.374 4.640 0.000 0.000 0.270 17 D C 0.579 176.857 176.300 -0.037 0.000 1.181 17 D CA -0.505 53.490 54.000 -0.008 0.000 1.070 17 D CB 0.550 41.369 40.800 0.031 0.000 1.154 17 D HN 0.272 nan 8.370 nan 0.000 0.602 18 R N 0.841 121.325 120.500 -0.027 0.000 2.439 18 R HA 0.581 4.921 4.340 0.000 0.000 0.310 18 R C -1.409 174.868 176.300 -0.038 0.000 0.955 18 R CA -0.544 55.531 56.100 -0.042 0.000 0.853 18 R CB 0.018 30.297 30.300 -0.037 0.000 1.171 18 R HN 0.544 nan 8.270 nan 0.000 0.449 19 I N -0.881 119.653 120.570 -0.061 0.000 3.042 19 I HA 0.744 4.914 4.170 0.000 0.000 0.310 19 I C -0.974 175.083 176.117 -0.099 0.000 1.117 19 I CA -0.925 60.336 61.300 -0.066 0.000 1.003 19 I CB 2.750 40.707 38.000 -0.071 0.000 1.228 19 I HN 0.533 nan 8.210 nan 0.000 0.443 20 T N 4.063 118.559 114.554 -0.096 0.000 2.971 20 T HA 0.634 4.984 4.350 0.000 0.000 0.304 20 T C -1.206 173.424 174.700 -0.115 0.000 1.038 20 T CA -0.432 61.596 62.100 -0.120 0.000 1.007 20 T CB 1.225 70.047 68.868 -0.077 0.000 1.055 20 T HN 0.461 nan 8.240 nan 0.000 0.451 21 I N 4.728 125.185 120.570 -0.188 0.000 2.474 21 I HA 0.467 4.638 4.170 0.000 0.000 0.294 21 I C 0.828 176.948 176.117 0.005 0.000 1.005 21 I CA -0.620 60.617 61.300 -0.105 0.000 1.113 21 I CB 1.738 39.633 38.000 -0.175 0.000 1.289 21 I HN 0.839 nan 8.210 nan 0.000 0.436 22 T N 1.707 116.377 114.554 0.193 0.000 2.912 22 T HA 0.553 4.904 4.350 0.000 0.000 0.288 22 T C -0.608 174.359 174.700 0.445 0.000 1.030 22 T CA -0.685 61.600 62.100 0.308 0.000 1.020 22 T CB 1.842 70.814 68.868 0.173 0.000 1.056 22 T HN 0.694 nan 8.240 nan 0.000 0.480 23 c N 4.295 123.171 118.600 0.460 0.000 2.478 23 c HA 0.687 5.257 4.570 0.000 0.000 0.334 23 c C -0.205 174.042 174.090 0.261 0.000 1.106 23 c CA -0.721 55.761 56.329 0.255 0.000 1.363 23 c CB 0.023 42.510 42.510 -0.038 0.000 1.941 23 c HN 1.039 nan 8.230 nan 0.000 0.436 24 R N 4.539 125.142 120.500 0.170 0.000 2.294 24 R HA 0.750 5.091 4.340 0.000 0.000 0.319 24 R C -0.603 175.766 176.300 0.116 0.000 0.984 24 R CA 0.062 56.252 56.100 0.150 0.000 0.861 24 R CB 1.484 31.844 30.300 0.100 0.000 1.104 24 R HN 0.845 nan 8.270 nan 0.000 0.451 25 A N 2.727 125.630 122.820 0.140 0.000 2.324 25 A HA 0.319 4.639 4.320 0.000 0.000 0.330 25 A C 0.963 178.587 177.584 0.066 0.000 1.165 25 A CA -0.300 51.797 52.037 0.100 0.000 0.813 25 A CB 1.130 20.218 19.000 0.146 0.000 1.197 25 A HN 0.906 nan 8.150 nan 0.000 0.484 26 S N 1.309 117.027 115.700 0.029 0.000 2.474 26 S HA -0.009 4.462 4.470 0.000 0.000 0.235 26 S C 0.547 175.147 174.600 -0.001 0.000 0.997 26 S CA 0.917 59.122 58.200 0.008 0.000 0.949 26 S CB -0.245 62.947 63.200 -0.012 0.000 0.766 26 S HN 0.741 nan 8.310 nan 0.000 0.517 27 Q N -0.272 119.530 119.800 0.004 0.000 2.421 27 Q HA 0.592 4.932 4.340 0.000 0.000 0.280 27 Q C -0.131 175.941 176.000 0.119 0.000 1.085 27 Q CA -0.744 55.066 55.803 0.011 0.000 0.807 27 Q CB 1.774 30.432 28.738 -0.132 0.000 1.405 27 Q HN 0.341 nan 8.270 nan 0.000 0.419 28 G N -0.146 108.747 108.800 0.154 0.000 2.464 28 G HA2 0.227 4.187 3.960 0.000 0.000 0.231 28 G HA3 0.227 4.187 3.960 0.000 0.000 0.231 28 G C 0.083 175.150 174.900 0.278 0.000 1.267 28 G CA -0.079 45.124 45.100 0.173 0.000 0.863 28 G HN 0.370 nan 8.290 nan 0.000 0.559 29 V N 1.617 121.609 119.914 0.131 0.000 3.293 29 V HA 0.150 4.270 4.120 0.000 0.000 0.381 29 V C 1.144 177.119 176.094 -0.200 0.000 1.465 29 V CA 0.544 62.850 62.300 0.011 0.000 1.331 29 V CB -0.848 31.084 31.823 0.182 0.000 1.160 29 V HN 1.375 nan 8.190 nan 0.000 0.565 30 T N 2.353 116.762 114.554 -0.243 0.000 13.588 30 T HA -0.385 3.965 4.350 0.000 0.000 0.411 30 T C 1.123 175.857 174.700 0.057 0.000 1.448 30 T CA 3.329 65.333 62.100 -0.160 0.000 2.302 30 T CB -1.121 67.567 68.868 -0.301 0.000 2.729 30 T HN 1.590 nan 8.240 nan 0.000 0.423 31 S N 0.319 116.040 115.700 0.035 0.000 2.843 31 S HA 0.701 5.171 4.470 0.000 0.000 0.249 31 S C 0.338 174.947 174.600 0.015 0.000 1.047 31 S CA 0.547 58.829 58.200 0.137 0.000 1.042 31 S CB 0.741 63.998 63.200 0.095 0.000 0.936 31 S HN 1.295 nan 8.310 nan 0.000 0.531 32 A N 1.651 124.430 122.820 -0.068 0.000 3.118 32 A HA 0.670 4.990 4.320 0.000 0.000 0.256 32 A C -0.299 177.128 177.584 -0.262 0.000 1.667 32 A CA -0.290 51.668 52.037 -0.132 0.000 1.338 32 A CB -0.579 18.359 19.000 -0.103 0.000 1.127 32 A HN 0.618 nan 8.150 nan 0.000 0.634 33 L N 0.313 121.339 121.223 -0.329 0.000 2.354 33 L HA 0.916 5.256 4.340 0.000 0.000 0.264 33 L C -0.292 176.372 176.870 -0.344 0.000 1.008 33 L CA -0.159 54.370 54.840 -0.518 0.000 0.819 33 L CB 2.092 43.521 42.059 -1.049 0.000 1.339 33 L HN 0.421 nan 8.230 nan 0.000 0.420 34 A N 2.069 124.646 122.820 -0.405 0.000 2.556 34 A HA 0.808 5.128 4.320 0.000 0.000 0.294 34 A C -2.332 175.005 177.584 -0.412 0.000 1.091 34 A CA -0.460 51.408 52.037 -0.281 0.000 0.704 34 A CB 0.968 19.832 19.000 -0.226 0.000 1.300 34 A HN 0.631 nan 8.150 nan 0.000 0.406 35 W N 0.033 121.188 121.300 -0.243 0.000 2.702 35 W HA 0.698 5.358 4.660 0.000 0.000 0.331 35 W C -1.299 175.074 176.519 -0.245 0.000 1.049 35 W CA 0.005 57.300 57.345 -0.082 0.000 1.230 35 W CB 1.548 30.985 29.460 -0.038 0.000 1.408 35 W HN 0.592 nan 8.180 nan 0.000 0.492 36 Y N 1.259 121.743 120.300 0.307 0.000 2.499 36 Y HA 0.551 5.101 4.550 0.000 0.000 0.347 36 Y C 0.000 175.954 175.900 0.090 0.000 0.987 36 Y CA -1.781 56.426 58.100 0.178 0.000 1.044 36 Y CB 1.990 40.557 38.460 0.178 0.000 1.245 36 Y HN 0.266 nan 8.280 nan 0.000 0.461 37 R N 2.815 123.319 120.500 0.007 0.000 2.337 37 R HA 0.344 4.684 4.340 0.000 0.000 0.319 37 R C -1.268 174.936 176.300 -0.161 0.000 0.954 37 R CA -0.476 55.363 56.100 -0.436 0.000 0.840 37 R CB 1.025 30.949 30.300 -0.626 0.000 1.164 37 R HN 0.894 nan 8.270 nan 0.000 0.472 38 Q N 4.433 124.188 119.800 -0.075 0.000 2.312 38 Q HA 0.334 4.674 4.340 0.000 0.000 0.263 38 Q C -1.287 174.727 176.000 0.023 0.000 0.995 38 Q CA -0.815 55.007 55.803 0.031 0.000 0.853 38 Q CB 1.602 30.416 28.738 0.127 0.000 1.300 38 Q HN 0.598 nan 8.270 nan 0.000 0.448 39 K N 3.514 123.934 120.400 0.035 0.000 2.397 39 K HA 0.535 4.855 4.320 0.000 0.000 0.253 39 K C -2.671 173.963 176.600 0.057 0.000 0.932 39 K CA -2.105 54.216 56.287 0.057 0.000 0.795 39 K CB 1.742 34.278 32.500 0.060 0.000 1.159 39 K HN 0.412 nan 8.250 nan 0.000 0.424 40 P HA -0.255 nan 4.420 nan 0.000 0.265 40 P C 0.807 178.131 177.300 0.040 0.000 1.151 40 P CA 1.942 65.075 63.100 0.054 0.000 0.755 40 P CB 0.282 32.020 31.700 0.064 0.000 0.756 41 G N 1.643 110.460 108.800 0.027 0.000 2.640 41 G HA2 -0.283 3.678 3.960 0.000 0.000 0.226 41 G HA3 -0.283 3.678 3.960 0.000 0.000 0.226 41 G C 0.418 175.326 174.900 0.013 0.000 1.222 41 G CA 0.483 45.594 45.100 0.019 0.000 0.729 41 G HN 0.884 nan 8.290 nan 0.000 0.516 42 S N 3.177 118.889 115.700 0.019 0.000 2.578 42 S HA 0.682 5.152 4.470 0.000 0.000 0.283 42 S C -1.844 172.760 174.600 0.007 0.000 1.195 42 S CA -0.677 57.532 58.200 0.015 0.000 1.050 42 S CB 1.657 64.873 63.200 0.025 0.000 1.012 42 S HN 0.465 nan 8.310 nan 0.000 0.511 43 P HA 0.268 nan 4.420 nan 0.000 0.272 43 P C -2.654 174.647 177.300 0.001 0.000 1.240 43 P CA -1.275 61.814 63.100 -0.019 0.000 0.791 43 P CB -0.717 30.973 31.700 -0.017 0.000 0.978 44 P HA 0.054 nan 4.420 nan 0.000 0.270 44 P C -0.628 176.756 177.300 0.140 0.000 1.223 44 P CA 0.301 63.431 63.100 0.050 0.000 0.785 44 P CB 0.631 32.309 31.700 -0.038 0.000 0.923 45 Q N 0.856 120.766 119.800 0.184 0.000 2.337 45 Q HA 0.407 4.747 4.340 0.000 0.000 0.270 45 Q C -1.167 174.912 176.000 0.133 0.000 1.043 45 Q CA -1.114 54.778 55.803 0.148 0.000 0.794 45 Q CB 1.532 30.308 28.738 0.063 0.000 1.281 45 Q HN 0.292 nan 8.270 nan 0.000 0.446 46 L N 4.978 126.239 121.223 0.063 0.000 2.410 46 L HA 0.137 4.477 4.340 0.000 0.000 0.273 46 L C -0.557 176.249 176.870 -0.106 0.000 1.144 46 L CA 0.862 55.593 54.840 -0.181 0.000 0.863 46 L CB 0.378 42.361 42.059 -0.126 0.000 1.140 46 L HN 0.919 nan 8.230 nan 0.000 0.463 47 L N 5.042 126.169 121.223 -0.159 0.000 2.453 47 L HA 0.356 4.696 4.340 0.000 0.000 0.190 47 L C 0.175 177.028 176.870 -0.030 0.000 1.093 47 L CA 0.105 54.874 54.840 -0.118 0.000 0.834 47 L CB 0.079 41.969 42.059 -0.282 0.000 1.090 47 L HN 0.440 nan 8.230 nan 0.000 0.489 48 I N -0.192 120.372 120.570 -0.010 0.000 2.533 48 I HA 0.265 4.435 4.170 0.000 0.000 0.290 48 I C -1.231 174.905 176.117 0.033 0.000 1.056 48 I CA -0.861 60.442 61.300 0.005 0.000 1.057 48 I CB 2.110 40.138 38.000 0.046 0.000 1.240 48 I HN 0.011 nan 8.210 nan 0.000 0.423 49 Y N 1.929 122.211 120.300 -0.029 0.000 2.598 49 Y HA 0.575 5.125 4.550 0.000 0.000 0.340 49 Y C 0.370 176.255 175.900 -0.025 0.000 1.038 49 Y CA -1.491 56.571 58.100 -0.064 0.000 1.100 49 Y CB 0.737 39.151 38.460 -0.076 0.000 1.281 49 Y HN 0.695 nan 8.280 nan 0.000 0.488 50 D N 0.500 120.985 120.400 0.142 0.000 2.983 50 D HA -0.278 4.362 4.640 0.000 0.000 0.225 50 D C 0.970 177.276 176.300 0.009 0.000 1.174 50 D CA 2.193 56.235 54.000 0.070 0.000 0.831 50 D CB -1.079 39.788 40.800 0.112 0.000 1.104 50 D HN 1.665 nan 8.370 nan 0.000 0.421 51 A N -2.145 120.680 122.820 0.009 0.000 1.699 51 A HA -0.388 3.932 4.320 0.000 0.000 0.227 51 A C 2.029 179.677 177.584 0.108 0.000 0.493 51 A CA 3.112 55.215 52.037 0.109 0.000 1.113 51 A CB -2.381 16.761 19.000 0.237 0.000 1.450 51 A HN 1.334 nan 8.150 nan 0.000 0.714 52 S N -1.103 114.603 115.700 0.009 0.000 2.566 52 S HA 0.420 4.890 4.470 0.000 0.000 0.234 52 S C 0.863 175.371 174.600 -0.154 0.000 1.075 52 S CA 1.063 59.242 58.200 -0.035 0.000 0.926 52 S CB -0.313 62.878 63.200 -0.016 0.000 0.811 52 S HN 1.318 nan 8.310 nan 0.000 0.518 53 S N 3.471 118.996 115.700 -0.292 0.000 2.563 53 S HA 0.205 4.675 4.470 0.000 0.000 0.294 53 S C -0.267 173.939 174.600 -0.656 0.000 1.279 53 S CA -0.229 57.646 58.200 -0.542 0.000 1.069 53 S CB 0.082 62.740 63.200 -0.903 0.000 0.828 53 S HN 0.476 nan 8.310 nan 0.000 0.497 54 L N 3.721 124.728 121.223 -0.361 0.000 2.265 54 L HA 0.402 4.742 4.340 0.000 0.000 0.288 54 L C 0.470 177.321 176.870 -0.032 0.000 1.058 54 L CA -0.413 54.329 54.840 -0.164 0.000 0.809 54 L CB 1.040 43.073 42.059 -0.043 0.000 1.179 54 L HN 0.705 nan 8.230 nan 0.000 0.429 55 E N 3.256 123.529 120.200 0.121 0.000 2.442 55 E HA -0.052 4.298 4.350 0.000 0.000 0.260 55 E C -0.320 176.394 176.600 0.190 0.000 1.148 55 E CA 0.379 56.972 56.400 0.322 0.000 0.976 55 E CB 0.621 30.460 29.700 0.232 0.000 0.967 55 E HN 0.608 nan 8.360 nan 0.000 0.454 56 S N 1.630 117.428 115.700 0.164 0.000 2.549 56 S HA 0.424 4.894 4.470 0.000 0.000 0.279 56 S C 0.917 175.568 174.600 0.084 0.000 1.321 56 S CA 0.515 58.777 58.200 0.104 0.000 1.054 56 S CB -0.177 63.069 63.200 0.076 0.000 0.899 56 S HN 1.093 nan 8.310 nan 0.000 0.497 57 G N 2.821 111.664 108.800 0.072 0.000 2.168 57 G HA2 -0.224 3.737 3.960 0.000 0.000 0.263 57 G HA3 -0.224 3.737 3.960 0.000 0.000 0.263 57 G C 0.101 175.052 174.900 0.085 0.000 0.977 57 G CA 0.280 45.420 45.100 0.066 0.000 0.659 57 G HN 0.994 nan 8.290 nan 0.000 0.533 58 V N 1.655 121.633 119.914 0.107 0.000 2.546 58 V HA 0.432 4.552 4.120 0.000 0.000 0.284 58 V C -0.711 175.471 176.094 0.147 0.000 1.050 58 V CA -1.342 61.055 62.300 0.161 0.000 0.981 58 V CB 1.220 33.154 31.823 0.185 0.000 0.990 58 V HN 0.144 nan 8.190 nan 0.000 0.474 59 P HA 0.063 nan 4.420 nan 0.000 0.272 59 P C 0.585 177.872 177.300 -0.022 0.000 1.243 59 P CA 0.163 63.258 63.100 -0.007 0.000 0.803 59 P CB 0.394 31.982 31.700 -0.186 0.000 0.974 60 S N -0.662 114.976 115.700 -0.103 0.000 2.503 60 S HA -0.011 4.459 4.470 0.000 0.000 0.215 60 S C 1.478 175.996 174.600 -0.136 0.000 1.003 60 S CA -0.028 58.126 58.200 -0.077 0.000 0.910 60 S CB -0.285 62.877 63.200 -0.063 0.000 0.790 60 S HN 0.493 nan 8.310 nan 0.000 0.514 61 R N 0.900 121.226 120.500 -0.290 0.000 2.293 61 R HA 0.034 4.375 4.340 0.000 0.000 0.219 61 R C -0.308 175.827 176.300 -0.273 0.000 1.091 61 R CA 0.703 56.604 56.100 -0.333 0.000 1.004 61 R CB -0.655 29.364 30.300 -0.469 0.000 0.865 61 R HN 0.292 nan 8.270 nan 0.000 0.469 62 F N 1.376 121.288 119.950 -0.064 0.000 2.391 62 F HA 0.281 4.808 4.527 0.000 0.000 0.359 62 F C 0.353 176.093 175.800 -0.100 0.000 1.122 62 F CA -0.919 57.030 58.000 -0.084 0.000 1.120 62 F CB 1.596 40.572 39.000 -0.040 0.000 1.142 62 F HN -0.061 nan 8.300 nan 0.000 0.483 63 S N 2.622 118.353 115.700 0.052 0.000 2.526 63 S HA 0.848 5.318 4.470 0.000 0.000 0.293 63 S C -0.444 174.095 174.600 -0.101 0.000 1.092 63 S CA -0.578 57.606 58.200 -0.027 0.000 0.980 63 S CB 1.705 64.879 63.200 -0.042 0.000 1.048 63 S HN 0.804 nan 8.310 nan 0.000 0.483 64 G N 1.865 110.619 108.800 -0.075 0.000 2.666 64 G HA2 0.590 4.551 3.960 0.000 0.000 0.303 64 G HA3 0.590 4.551 3.960 0.000 0.000 0.303 64 G C -0.456 174.458 174.900 0.023 0.000 1.412 64 G CA -0.321 44.739 45.100 -0.066 0.000 0.979 64 G HN 0.985 nan 8.290 nan 0.000 0.507 65 S N 0.925 116.663 115.700 0.062 0.000 2.921 65 S HA 0.961 5.431 4.470 0.000 0.000 0.315 65 S C 0.458 175.162 174.600 0.173 0.000 1.087 65 S CA -0.107 58.143 58.200 0.083 0.000 0.877 65 S CB 1.342 64.554 63.200 0.019 0.000 1.340 65 S HN 2.536 nan 8.310 nan 0.000 0.622 66 G N -0.463 108.366 108.800 0.048 0.000 2.730 66 G HA2 0.343 4.304 3.960 0.000 0.000 0.686 66 G HA3 0.343 4.304 3.960 0.000 0.000 0.686 66 G C -0.385 174.341 174.900 -0.290 0.000 1.343 66 G CA -0.109 44.923 45.100 -0.114 0.000 0.826 66 G HN 1.887 nan 8.290 nan 0.000 0.582 67 S N -0.406 114.865 115.700 -0.715 0.000 2.580 67 S HA 0.805 5.276 4.470 0.000 0.000 0.281 67 S C 0.926 175.156 174.600 -0.616 0.000 1.129 67 S CA 1.296 59.131 58.200 -0.609 0.000 0.862 67 S CB 0.912 64.002 63.200 -0.182 0.000 1.090 67 S HN 3.121 nan 8.310 nan 0.000 0.451 68 G N 2.603 111.181 108.800 -0.370 0.000 3.226 68 G HA2 -0.272 3.688 3.960 0.000 0.000 0.270 68 G HA3 -0.272 3.688 3.960 0.000 0.000 0.270 68 G C 0.760 175.597 174.900 -0.104 0.000 1.592 68 G CA 1.068 46.062 45.100 -0.176 0.000 1.055 68 G HN 2.045 nan 8.290 nan 0.000 0.582 69 T N -1.194 113.271 114.554 -0.148 0.000 3.085 69 T HA 0.599 4.949 4.350 0.000 0.000 0.264 69 T C 0.207 174.903 174.700 -0.006 0.000 1.019 69 T CA 1.249 63.349 62.100 -0.001 0.000 0.910 69 T CB 0.907 69.781 68.868 0.010 0.000 1.059 69 T HN 0.947 nan 8.240 nan 0.000 0.542 70 E N 0.044 120.082 120.200 -0.271 0.000 2.397 70 E HA 0.524 4.875 4.350 0.000 0.000 0.293 70 E C -1.859 174.533 176.600 -0.348 0.000 0.930 70 E CA -0.791 55.551 56.400 -0.097 0.000 0.793 70 E CB 1.250 30.928 29.700 -0.036 0.000 1.259 70 E HN 0.171 nan 8.360 nan 0.000 0.406 71 F N 0.611 120.645 119.950 0.141 0.000 2.664 71 F HA 0.705 5.232 4.527 0.000 0.000 0.329 71 F C 0.046 176.016 175.800 0.284 0.000 1.090 71 F CA -0.664 57.463 58.000 0.211 0.000 0.978 71 F CB 2.194 41.366 39.000 0.288 0.000 1.378 71 F HN 0.329 nan 8.300 nan 0.000 0.495 72 T N -0.280 114.513 114.554 0.399 0.000 3.032 72 T HA 0.612 4.962 4.350 0.000 0.000 0.312 72 T C -1.741 172.807 174.700 -0.254 0.000 1.078 72 T CA -0.602 61.562 62.100 0.106 0.000 1.028 72 T CB 1.542 70.425 68.868 0.025 0.000 1.091 72 T HN 0.625 nan 8.240 nan 0.000 0.457 73 L N 3.610 124.372 121.223 -0.767 0.000 2.272 73 L HA 0.714 5.055 4.340 0.000 0.000 0.289 73 L C 0.155 176.729 176.870 -0.494 0.000 1.032 73 L CA 0.115 54.365 54.840 -0.984 0.000 0.810 73 L CB 1.297 42.283 42.059 -1.788 0.000 1.205 73 L HN 1.053 nan 8.230 nan 0.000 0.422 74 T N 2.688 117.064 114.554 -0.297 0.000 2.807 74 T HA 0.689 5.040 4.350 0.000 0.000 0.279 74 T C -0.355 174.288 174.700 -0.096 0.000 0.993 74 T CA -0.539 61.457 62.100 -0.173 0.000 0.970 74 T CB 1.099 69.896 68.868 -0.118 0.000 0.950 74 T HN 0.296 nan 8.240 nan 0.000 0.441 75 I N 4.010 124.526 120.570 -0.090 0.000 2.330 75 I HA 0.251 4.421 4.170 0.000 0.000 0.286 75 I C 1.609 177.665 176.117 -0.102 0.000 1.025 75 I CA -0.363 60.900 61.300 -0.062 0.000 1.197 75 I CB 1.188 39.157 38.000 -0.052 0.000 1.358 75 I HN 0.962 nan 8.210 nan 0.000 0.467 76 S N 2.887 118.518 115.700 -0.115 0.000 2.380 76 S HA -0.140 4.330 4.470 0.000 0.000 0.217 76 S C 1.135 175.672 174.600 -0.105 0.000 1.036 76 S CA 1.217 59.356 58.200 -0.102 0.000 1.050 76 S CB -0.401 62.737 63.200 -0.103 0.000 1.016 76 S HN 0.605 nan 8.310 nan 0.000 0.419 77 T N 1.380 115.854 114.554 -0.135 0.000 2.821 77 T HA 0.485 4.835 4.350 0.000 0.000 0.307 77 T C -0.570 174.033 174.700 -0.162 0.000 1.034 77 T CA -0.672 61.355 62.100 -0.122 0.000 0.953 77 T CB 0.049 68.854 68.868 -0.105 0.000 0.968 77 T HN 0.401 nan 8.240 nan 0.000 0.462 78 L N 6.364 127.498 121.223 -0.148 0.000 2.565 78 L HA 0.264 4.604 4.340 0.000 0.000 0.275 78 L C 1.084 177.817 176.870 -0.228 0.000 1.137 78 L CA -0.398 54.313 54.840 -0.214 0.000 0.915 78 L CB 0.081 42.007 42.059 -0.222 0.000 1.232 78 L HN 0.502 nan 8.230 nan 0.000 0.473 79 R N 5.777 126.135 120.500 -0.237 0.000 2.580 79 R HA 0.252 4.593 4.340 0.000 0.000 0.267 79 R C -1.349 174.826 176.300 -0.208 0.000 1.125 79 R CA -1.891 54.110 56.100 -0.164 0.000 1.188 79 R CB -0.097 30.126 30.300 -0.128 0.000 1.155 79 R HN 0.356 nan 8.270 nan 0.000 0.586 80 P HA -0.171 nan 4.420 nan 0.000 0.213 80 P C 0.705 178.069 177.300 0.106 0.000 1.170 80 P CA 1.542 64.708 63.100 0.110 0.000 0.893 80 P CB -0.029 31.757 31.700 0.144 0.000 0.784 81 E N 0.252 120.498 120.200 0.077 0.000 2.273 81 E HA -0.215 4.135 4.350 0.000 0.000 0.198 81 E C 1.116 177.782 176.600 0.111 0.000 1.002 81 E CA 1.209 57.672 56.400 0.105 0.000 0.828 81 E CB -1.053 28.699 29.700 0.088 0.000 0.747 81 E HN 0.247 nan 8.360 nan 0.000 0.491 82 D N 0.360 120.772 120.400 0.020 0.000 2.378 82 D HA -0.056 4.584 4.640 0.000 0.000 0.222 82 D C -0.336 176.029 176.300 0.108 0.000 0.980 82 D CA 0.515 54.579 54.000 0.107 0.000 0.907 82 D CB -0.210 40.606 40.800 0.027 0.000 0.899 82 D HN 0.174 nan 8.370 nan 0.000 0.527 83 F N 1.091 121.170 119.950 0.214 0.000 2.464 83 F HA 0.403 4.931 4.527 0.000 0.000 0.353 83 F C 0.906 176.820 175.800 0.191 0.000 1.191 83 F CA -0.414 57.707 58.000 0.201 0.000 1.147 83 F CB 0.265 39.345 39.000 0.134 0.000 1.294 83 F HN -0.145 nan 8.300 nan 0.000 0.583 84 A N 1.521 124.584 122.820 0.405 0.000 3.281 84 A HA 0.735 5.055 4.320 0.000 0.000 0.302 84 A C -0.797 176.939 177.584 0.254 0.000 1.115 84 A CA -0.755 51.426 52.037 0.241 0.000 0.595 84 A CB 0.523 19.572 19.000 0.082 0.000 1.518 84 A HN 0.216 nan 8.150 nan 0.000 0.674 85 T N 0.739 115.357 114.554 0.107 0.000 2.824 85 T HA 0.660 5.010 4.350 0.000 0.000 0.280 85 T C -1.605 173.089 174.700 -0.011 0.000 0.995 85 T CA 0.288 62.450 62.100 0.102 0.000 1.009 85 T CB 0.458 69.352 68.868 0.043 0.000 0.955 85 T HN 0.340 nan 8.240 nan 0.000 0.452 86 Y N 1.476 121.761 120.300 -0.025 0.000 2.393 86 Y HA 0.610 5.160 4.550 0.000 0.000 0.341 86 Y C -0.586 175.322 175.900 0.013 0.000 0.988 86 Y CA -1.185 56.988 58.100 0.122 0.000 1.078 86 Y CB 1.235 39.801 38.460 0.176 0.000 1.203 86 Y HN 0.571 nan 8.280 nan 0.000 0.453 87 Y N 0.694 121.234 120.300 0.400 0.000 2.570 87 Y HA 0.661 5.211 4.550 0.000 0.000 0.345 87 Y C -0.261 175.761 175.900 0.204 0.000 1.014 87 Y CA -1.637 56.637 58.100 0.291 0.000 1.063 87 Y CB 1.710 40.322 38.460 0.253 0.000 1.272 87 Y HN 0.705 nan 8.280 nan 0.000 0.477 88 c N 0.609 119.244 118.600 0.060 0.000 2.441 88 c HA 0.774 5.344 4.570 0.000 0.000 0.318 88 c C -0.873 173.029 174.090 -0.313 0.000 1.222 88 c CA -0.825 55.219 56.329 -0.475 0.000 1.474 88 c CB 0.886 42.656 42.510 -1.234 0.000 2.125 88 c HN 0.905 nan 8.230 nan 0.000 0.479 89 Q N 2.234 121.809 119.800 -0.375 0.000 2.353 89 Q HA 0.604 4.944 4.340 0.000 0.000 0.268 89 Q C -0.922 174.809 176.000 -0.447 0.000 1.045 89 Q CA -0.145 55.351 55.803 -0.512 0.000 0.811 89 Q CB 1.893 30.141 28.738 -0.818 0.000 1.305 89 Q HN 0.908 nan 8.270 nan 0.000 0.447 90 Q N 2.480 122.053 119.800 -0.380 0.000 2.245 90 Q HA 0.444 4.785 4.340 0.000 0.000 0.256 90 Q C -1.097 174.685 176.000 -0.363 0.000 0.942 90 Q CA -0.406 55.212 55.803 -0.310 0.000 0.896 90 Q CB 1.462 30.107 28.738 -0.154 0.000 1.272 90 Q HN 0.687 nan 8.270 nan 0.000 0.442 91 L N 1.310 122.270 121.223 -0.438 0.000 3.122 91 L HA 0.277 4.617 4.340 0.000 0.000 0.274 91 L C 0.821 177.361 176.870 -0.550 0.000 1.222 91 L CA 0.067 54.387 54.840 -0.867 0.000 1.028 91 L CB -0.269 41.255 42.059 -0.893 0.000 1.386 91 L HN 0.899 nan 8.230 nan 0.000 0.578 92 H N 0.158 119.006 119.070 -0.370 0.000 2.343 92 H HA 0.163 4.719 4.556 0.000 0.000 0.303 92 H C 0.141 175.159 175.328 -0.517 0.000 1.068 92 H CA 1.217 57.009 56.048 -0.427 0.000 1.359 92 H CB 0.282 29.784 29.762 -0.434 0.000 1.402 92 H HN 0.089 nan 8.280 nan 0.000 0.515 93 F N -1.660 118.227 119.950 -0.104 0.000 2.594 93 F HA 0.375 4.902 4.527 0.000 0.000 0.335 93 F C -0.804 174.955 175.800 -0.068 0.000 1.058 93 F CA -1.080 56.882 58.000 -0.065 0.000 0.981 93 F CB 0.790 39.806 39.000 0.026 0.000 1.289 93 F HN -0.167 nan 8.300 nan 0.000 0.490 94 Y N 1.288 121.758 120.300 0.284 0.000 2.360 94 Y HA 0.472 5.023 4.550 0.000 0.000 0.337 94 Y C -1.748 174.221 175.900 0.116 0.000 1.039 94 Y CA -1.957 56.237 58.100 0.156 0.000 1.109 94 Y CB 0.554 39.035 38.460 0.036 0.000 1.201 94 Y HN 0.322 nan 8.280 nan 0.000 0.458 95 P HA 0.117 nan 4.420 nan 0.000 0.274 95 P C -0.952 176.436 177.300 0.147 0.000 1.237 95 P CA -0.371 62.828 63.100 0.165 0.000 0.793 95 P CB 0.811 32.583 31.700 0.120 0.000 0.977 96 H N 0.035 119.077 119.070 -0.047 0.000 3.195 96 H HA 0.104 4.660 4.556 0.000 0.000 0.241 96 H C 0.242 175.483 175.328 -0.145 0.000 1.823 96 H CA -0.545 55.404 56.048 -0.165 0.000 1.466 96 H CB -0.505 29.123 29.762 -0.224 0.000 1.819 96 H HN 0.346 nan 8.280 nan 0.000 0.575 97 T N 2.087 116.670 114.554 0.048 0.000 2.939 97 T HA -0.097 4.253 4.350 0.000 0.000 0.312 97 T C 0.297 174.965 174.700 -0.054 0.000 1.064 97 T CA 0.572 62.708 62.100 0.059 0.000 1.136 97 T CB 0.237 69.134 68.868 0.049 0.000 1.035 97 T HN 0.203 nan 8.240 nan 0.000 0.538 98 F N 0.494 120.431 119.950 -0.022 0.000 2.457 98 F HA 0.604 5.132 4.527 0.000 0.000 0.330 98 F C 1.207 177.018 175.800 0.019 0.000 1.069 98 F CA -0.590 57.391 58.000 -0.031 0.000 1.009 98 F CB 0.846 39.800 39.000 -0.078 0.000 1.276 98 F HN 0.645 nan 8.300 nan 0.000 0.492 99 G N -0.379 108.584 108.800 0.272 0.000 2.547 99 G HA2 0.405 4.365 3.960 0.000 0.000 0.291 99 G HA3 0.405 4.365 3.960 0.000 0.000 0.291 99 G C 0.871 175.932 174.900 0.270 0.000 1.211 99 G CA -0.255 44.956 45.100 0.186 0.000 0.950 99 G HN 0.877 nan 8.290 nan 0.000 0.504 100 G N -1.272 107.620 108.800 0.153 0.000 2.421 100 G HA2 0.439 4.399 3.960 0.000 0.000 0.217 100 G HA3 0.439 4.399 3.960 0.000 0.000 0.217 100 G C 0.973 175.910 174.900 0.061 0.000 1.143 100 G CA 1.066 46.244 45.100 0.130 0.000 0.784 100 G HN 2.016 nan 8.290 nan 0.000 0.541 101 G N -1.777 106.966 108.800 -0.094 0.000 2.576 101 G HA2 0.418 4.378 3.960 0.000 0.000 0.686 101 G HA3 0.418 4.378 3.960 0.000 0.000 0.686 101 G C -0.412 174.380 174.900 -0.180 0.000 1.242 101 G CA -0.039 44.769 45.100 -0.487 0.000 0.819 101 G HN 1.290 nan 8.290 nan 0.000 0.655 102 T N -1.687 112.786 114.554 -0.135 0.000 2.937 102 T HA 0.690 5.040 4.350 0.000 0.000 0.297 102 T C -0.114 174.631 174.700 0.076 0.000 0.991 102 T CA -0.617 61.495 62.100 0.021 0.000 0.990 102 T CB 1.925 70.847 68.868 0.091 0.000 0.991 102 T HN 0.967 nan 8.240 nan 0.000 0.440 103 R N 2.956 123.503 120.500 0.078 0.000 2.216 103 R HA 0.530 4.871 4.340 0.000 0.000 0.332 103 R C -1.185 175.221 176.300 0.177 0.000 1.056 103 R CA -0.510 55.666 56.100 0.127 0.000 0.901 103 R CB 0.470 30.827 30.300 0.094 0.000 1.039 103 R HN 0.599 nan 8.270 nan 0.000 0.456 104 V N 6.268 126.337 119.914 0.258 0.000 2.275 104 V HA 0.121 4.241 4.120 0.000 0.000 0.272 104 V C -0.220 176.113 176.094 0.399 0.000 1.028 104 V CA -0.666 61.820 62.300 0.310 0.000 0.810 104 V CB 0.678 32.702 31.823 0.335 0.000 1.043 104 V HN 0.913 nan 8.190 nan 0.000 0.453 105 D N 4.021 124.605 120.400 0.306 0.000 2.511 105 D HA 0.514 5.154 4.640 0.000 0.000 0.283 105 D C -0.226 176.053 176.300 -0.035 0.000 1.198 105 D CA -0.591 53.528 54.000 0.197 0.000 1.097 105 D CB 0.948 41.919 40.800 0.285 0.000 1.160 105 D HN 0.183 nan 8.370 nan 0.000 0.589 106 V N -0.278 119.501 119.914 -0.224 0.000 2.398 106 V HA 0.344 4.464 4.120 0.000 0.000 0.286 106 V C 0.202 176.215 176.094 -0.135 0.000 1.026 106 V CA -0.938 61.120 62.300 -0.405 0.000 0.868 106 V CB 1.054 32.516 31.823 -0.601 0.000 0.982 106 V HN 0.472 nan 8.190 nan 0.000 0.443 107 R N 5.170 125.642 120.500 -0.046 0.000 2.347 107 R HA 0.459 4.799 4.340 0.000 0.000 0.304 107 R C -0.231 175.956 176.300 -0.189 0.000 1.072 107 R CA -0.264 55.847 56.100 0.018 0.000 0.980 107 R CB 0.443 30.796 30.300 0.089 0.000 0.986 107 R HN 0.798 nan 8.270 nan 0.000 0.448 108 R N 3.208 123.468 120.500 -0.399 0.000 2.680 108 R HA 0.128 4.468 4.340 0.000 0.000 0.269 108 R C -1.251 174.904 176.300 -0.242 0.000 1.026 108 R CA -0.485 55.357 56.100 -0.429 0.000 0.889 108 R CB 1.868 31.775 30.300 -0.655 0.000 1.241 108 R HN 0.736 nan 8.270 nan 0.000 0.463 109 T N 1.349 115.845 114.554 -0.096 0.000 2.934 109 T HA 0.055 4.405 4.350 0.000 0.000 0.321 109 T C 0.476 175.250 174.700 0.123 0.000 1.080 109 T CA -0.003 62.113 62.100 0.027 0.000 1.132 109 T CB 0.118 68.991 68.868 0.009 0.000 1.039 109 T HN 0.300 nan 8.240 nan 0.000 0.543 110 V N 3.438 123.474 119.914 0.202 0.000 3.083 110 V HA 0.363 4.483 4.120 0.000 0.000 0.303 110 V C 0.806 177.023 176.094 0.205 0.000 1.151 110 V CA 0.726 63.194 62.300 0.280 0.000 1.275 110 V CB 0.370 32.317 31.823 0.207 0.000 0.950 110 V HN 1.118 nan 8.190 nan 0.000 0.506 111 A N 3.863 126.827 122.820 0.240 0.000 2.611 111 A HA 0.743 5.063 4.320 0.000 0.000 0.282 111 A C -0.086 177.501 177.584 0.005 0.000 1.114 111 A CA 0.004 52.116 52.037 0.126 0.000 0.800 111 A CB 0.754 19.839 19.000 0.142 0.000 1.325 111 A HN 1.489 nan 8.150 nan 0.000 0.411 112 A N 4.547 127.322 122.820 -0.075 0.000 2.498 112 A HA 0.610 4.931 4.320 0.000 0.000 0.239 112 A C -1.923 175.595 177.584 -0.111 0.000 1.068 112 A CA -0.705 51.199 52.037 -0.223 0.000 0.766 112 A CB -0.349 18.587 19.000 -0.106 0.000 1.003 112 A HN 0.583 nan 8.150 nan 0.000 0.497 113 P HA 0.221 nan 4.420 nan 0.000 0.276 113 P C -0.654 176.676 177.300 0.051 0.000 1.244 113 P CA -0.318 62.846 63.100 0.106 0.000 0.801 113 P CB 1.016 32.789 31.700 0.121 0.000 1.006 114 S N 0.620 116.398 115.700 0.132 0.000 2.461 114 S HA 0.272 4.742 4.470 0.000 0.000 0.322 114 S C 0.114 174.727 174.600 0.021 0.000 1.063 114 S CA -0.644 57.582 58.200 0.043 0.000 1.120 114 S CB 0.208 63.528 63.200 0.201 0.000 0.968 114 S HN 0.176 nan 8.310 nan 0.000 0.467 115 V N 4.689 124.500 119.914 -0.172 0.000 2.488 115 V HA 0.351 4.471 4.120 0.000 0.000 0.277 115 V C -0.631 175.222 176.094 -0.403 0.000 1.046 115 V CA -0.052 62.152 62.300 -0.159 0.000 0.986 115 V CB -0.324 31.401 31.823 -0.164 0.000 0.989 115 V HN 0.693 nan 8.190 nan 0.000 0.475 116 F N 5.158 125.006 119.950 -0.169 0.000 2.499 116 F HA 0.553 5.080 4.527 0.000 0.000 0.333 116 F C -0.161 175.305 175.800 -0.556 0.000 1.138 116 F CA -0.716 57.064 58.000 -0.367 0.000 0.945 116 F CB 1.631 40.375 39.000 -0.427 0.000 1.181 116 F HN 0.319 nan 8.300 nan 0.000 0.435 117 I N 4.205 124.583 120.570 -0.320 0.000 2.365 117 I HA 0.492 4.662 4.170 0.000 0.000 0.291 117 I C -1.429 174.454 176.117 -0.391 0.000 1.004 117 I CA -0.644 60.544 61.300 -0.188 0.000 1.311 117 I CB 0.211 38.272 38.000 0.102 0.000 1.401 117 I HN 0.273 nan 8.210 nan 0.000 0.491 118 F N 8.807 128.814 119.950 0.095 0.000 2.460 118 F HA 0.550 5.077 4.527 0.000 0.000 0.341 118 F C -2.123 173.553 175.800 -0.207 0.000 1.130 118 F CA -2.387 55.574 58.000 -0.065 0.000 0.962 118 F CB 1.120 40.124 39.000 0.007 0.000 1.171 118 F HN 0.357 nan 8.300 nan 0.000 0.436 119 P HA 0.172 nan 4.420 nan 0.000 0.274 119 P C -2.689 174.491 177.300 -0.201 0.000 1.246 119 P CA -1.599 61.177 63.100 -0.540 0.000 0.795 119 P CB 0.385 31.546 31.700 -0.898 0.000 1.006 120 P HA 0.030 nan 4.420 nan 0.000 0.276 120 P C 0.223 177.405 177.300 -0.196 0.000 1.264 120 P CA 0.180 63.118 63.100 -0.270 0.000 0.769 120 P CB 0.194 31.570 31.700 -0.540 0.000 0.840 121 S N 2.893 118.510 115.700 -0.138 0.000 2.585 121 S HA 0.128 4.598 4.470 0.000 0.000 0.273 121 S C 0.339 174.887 174.600 -0.087 0.000 1.339 121 S CA -0.559 57.583 58.200 -0.097 0.000 1.028 121 S CB 0.536 63.684 63.200 -0.088 0.000 0.906 121 S HN 0.375 nan 8.310 nan 0.000 0.528 122 D N 0.540 120.908 120.400 -0.054 0.000 2.223 122 D HA 0.035 4.675 4.640 0.000 0.000 0.250 122 D C 1.262 177.535 176.300 -0.044 0.000 1.287 122 D CA 0.659 54.636 54.000 -0.038 0.000 0.977 122 D CB -0.026 40.765 40.800 -0.015 0.000 1.177 122 D HN 0.994 nan 8.370 nan 0.000 0.536 123 E N -0.913 119.268 120.200 -0.032 0.000 5.052 123 E HA -0.372 3.978 4.350 0.000 0.000 0.167 123 E C 1.299 177.876 176.600 -0.039 0.000 1.146 123 E CA 1.781 58.161 56.400 -0.032 0.000 2.262 123 E CB -0.889 28.789 29.700 -0.036 0.000 1.785 123 E HN 0.555 nan 8.360 nan 0.000 0.455 124 Q N 0.534 120.301 119.800 -0.055 0.000 2.165 124 Q HA 0.048 4.389 4.340 0.000 0.000 0.197 124 Q C 2.488 178.451 176.000 -0.062 0.000 0.952 124 Q CA 0.990 56.755 55.803 -0.063 0.000 0.848 124 Q CB 0.049 28.735 28.738 -0.087 0.000 0.931 124 Q HN 0.577 nan 8.270 nan 0.000 0.470 125 L N 0.908 122.090 121.223 -0.068 0.000 2.265 125 L HA -0.146 4.194 4.340 0.000 0.000 0.215 125 L C 1.765 178.622 176.870 -0.021 0.000 1.117 125 L CA 1.042 55.851 54.840 -0.051 0.000 0.782 125 L CB -0.300 41.736 42.059 -0.039 0.000 0.914 125 L HN 0.112 nan 8.230 nan 0.000 0.441 126 K N 0.088 120.476 120.400 -0.021 0.000 2.611 126 K HA -0.016 4.304 4.320 0.000 0.000 0.193 126 K C 1.297 177.890 176.600 -0.012 0.000 1.026 126 K CA 0.828 57.108 56.287 -0.011 0.000 1.063 126 K CB -0.048 32.445 32.500 -0.012 0.000 0.839 126 K HN 0.353 nan 8.250 nan 0.000 0.505 127 S N -2.041 113.648 115.700 -0.017 0.000 2.900 127 S HA 0.261 4.731 4.470 0.000 0.000 0.253 127 S C 1.180 175.772 174.600 -0.013 0.000 1.029 127 S CA 0.008 58.199 58.200 -0.016 0.000 1.096 127 S CB 0.824 64.011 63.200 -0.023 0.000 1.067 127 S HN 0.355 nan 8.310 nan 0.000 0.610 128 G N 0.950 109.745 108.800 -0.009 0.000 2.267 128 G HA2 -0.251 3.710 3.960 0.000 0.000 0.257 128 G HA3 -0.251 3.710 3.960 0.000 0.000 0.257 128 G C 0.191 175.087 174.900 -0.008 0.000 0.998 128 G CA 0.431 45.531 45.100 0.000 0.000 0.620 128 G HN 0.717 nan 8.290 nan 0.000 0.529 129 T N 0.893 115.430 114.554 -0.029 0.000 2.859 129 T HA 0.749 5.100 4.350 0.000 0.000 0.281 129 T C 0.054 174.700 174.700 -0.090 0.000 1.005 129 T CA 0.468 62.541 62.100 -0.045 0.000 1.025 129 T CB 1.875 70.716 68.868 -0.043 0.000 0.977 129 T HN 1.399 nan 8.240 nan 0.000 0.458 130 A N 2.092 124.839 122.820 -0.122 0.000 2.355 130 A HA 0.770 5.090 4.320 0.000 0.000 0.317 130 A C -0.305 177.156 177.584 -0.204 0.000 1.094 130 A CA -0.711 51.181 52.037 -0.241 0.000 0.764 130 A CB 1.185 19.918 19.000 -0.445 0.000 1.230 130 A HN 0.679 nan 8.150 nan 0.000 0.448 131 S N 0.652 116.228 115.700 -0.206 0.000 2.502 131 S HA 0.570 5.040 4.470 0.000 0.000 0.304 131 S C -0.741 173.780 174.600 -0.133 0.000 1.097 131 S CA -0.482 57.628 58.200 -0.150 0.000 1.045 131 S CB 1.561 64.700 63.200 -0.101 0.000 1.019 131 S HN 0.648 nan 8.310 nan 0.000 0.481 132 V N 3.603 123.440 119.914 -0.128 0.000 2.325 132 V HA 0.399 4.519 4.120 0.000 0.000 0.280 132 V C -0.103 176.022 176.094 0.051 0.000 1.016 132 V CA -0.693 61.605 62.300 -0.005 0.000 0.818 132 V CB 1.227 33.083 31.823 0.054 0.000 1.019 132 V HN 0.671 nan 8.190 nan 0.000 0.434 133 V N 5.585 125.669 119.914 0.284 0.000 2.539 133 V HA 0.613 4.733 4.120 0.000 0.000 0.292 133 V C -0.179 176.301 176.094 0.643 0.000 1.045 133 V CA -0.093 62.475 62.300 0.447 0.000 0.945 133 V CB 1.549 33.572 31.823 0.334 0.000 0.993 133 V HN 0.997 nan 8.190 nan 0.000 0.464 134 c N 7.291 126.275 118.600 0.640 0.000 2.456 134 c HA 0.817 5.387 4.570 0.000 0.000 0.325 134 c C -0.777 173.469 174.090 0.259 0.000 1.217 134 c CA -0.801 55.714 56.329 0.309 0.000 1.687 134 c CB 0.979 43.453 42.510 -0.060 0.000 2.270 134 c HN 1.004 nan 8.230 nan 0.000 0.499 135 L N 6.029 127.368 121.223 0.193 0.000 2.376 135 L HA 0.760 5.100 4.340 0.000 0.000 0.275 135 L C -1.466 175.569 176.870 0.275 0.000 0.987 135 L CA -0.193 54.805 54.840 0.263 0.000 0.828 135 L CB 1.391 43.646 42.059 0.327 0.000 1.249 135 L HN 0.563 nan 8.230 nan 0.000 0.409 136 L N 5.309 126.705 121.223 0.287 0.000 2.280 136 L HA 0.518 4.858 4.340 0.000 0.000 0.287 136 L C -0.061 177.069 176.870 0.434 0.000 1.023 136 L CA 0.117 55.167 54.840 0.350 0.000 0.819 136 L CB 1.170 43.432 42.059 0.337 0.000 1.212 136 L HN 0.697 nan 8.230 nan 0.000 0.420 137 N N 2.819 121.742 118.700 0.371 0.000 2.321 137 N HA 0.333 5.073 4.740 0.000 0.000 0.299 137 N C -0.851 174.746 175.510 0.146 0.000 1.048 137 N CA -0.617 52.565 53.050 0.221 0.000 0.836 137 N CB 0.799 39.408 38.487 0.203 0.000 1.269 137 N HN 0.672 nan 8.380 nan 0.000 0.486 138 N N 2.064 120.736 118.700 -0.047 0.000 2.584 138 N HA -0.236 4.504 4.740 0.000 0.000 0.291 138 N C -1.420 174.098 175.510 0.012 0.000 1.203 138 N CA 0.581 53.572 53.050 -0.097 0.000 0.735 138 N CB -0.893 37.578 38.487 -0.027 0.000 0.936 138 N HN 0.338 nan 8.380 nan 0.000 0.549 139 F N 0.072 120.093 119.950 0.119 0.000 2.691 139 F HA 0.860 5.387 4.527 0.000 0.000 0.334 139 F C -0.755 175.234 175.800 0.315 0.000 1.107 139 F CA -1.437 56.622 58.000 0.099 0.000 0.991 139 F CB 1.147 40.139 39.000 -0.013 0.000 1.400 139 F HN 0.108 nan 8.300 nan 0.000 0.503 140 Y N 0.419 121.078 120.300 0.599 0.000 2.465 140 Y HA 0.530 5.080 4.550 0.000 0.000 0.323 140 Y C -3.144 173.092 175.900 0.558 0.000 1.191 140 Y CA -2.078 56.345 58.100 0.539 0.000 1.082 140 Y CB 2.186 40.784 38.460 0.230 0.000 1.334 140 Y HN 0.416 nan 8.280 nan 0.000 0.449 141 P HA 0.262 nan 4.420 nan 0.000 0.293 141 P C 0.196 177.579 177.300 0.139 0.000 1.298 141 P CA -0.116 62.595 63.100 -0.649 0.000 0.757 141 P CB 0.651 31.999 31.700 -0.588 0.000 1.262 142 R N -0.010 120.534 120.500 0.073 0.000 2.285 142 R HA -0.065 4.276 4.340 0.000 0.000 0.213 142 R C 0.021 176.320 176.300 -0.002 0.000 1.068 142 R CA 0.833 56.904 56.100 -0.047 0.000 1.004 142 R CB -0.129 29.794 30.300 -0.629 0.000 0.873 142 R HN 0.439 nan 8.270 nan 0.000 0.467 143 E N 0.948 121.084 120.200 -0.106 0.000 2.217 143 E HA 0.332 4.682 4.350 0.000 0.000 0.279 143 E C -0.820 175.607 176.600 -0.288 0.000 1.068 143 E CA 0.027 56.321 56.400 -0.176 0.000 0.882 143 E CB 1.364 30.947 29.700 -0.196 0.000 1.039 143 E HN 0.302 nan 8.360 nan 0.000 0.418 144 A N 3.332 126.006 122.820 -0.243 0.000 2.594 144 A HA 0.504 4.824 4.320 0.000 0.000 0.296 144 A C -1.029 176.444 177.584 -0.186 0.000 1.056 144 A CA -1.086 50.776 52.037 -0.292 0.000 0.693 144 A CB 1.343 20.044 19.000 -0.500 0.000 1.278 144 A HN 0.584 nan 8.150 nan 0.000 0.408 145 K N 0.656 120.966 120.400 -0.150 0.000 2.385 145 K HA 0.863 5.183 4.320 0.000 0.000 0.248 145 K C -1.359 175.179 176.600 -0.103 0.000 0.955 145 K CA -0.821 55.408 56.287 -0.096 0.000 0.816 145 K CB 2.324 34.782 32.500 -0.071 0.000 1.250 145 K HN 0.417 nan 8.250 nan 0.000 0.434 146 V N 1.439 121.304 119.914 -0.081 0.000 2.581 146 V HA 0.343 4.463 4.120 0.000 0.000 0.303 146 V C -0.996 175.018 176.094 -0.134 0.000 1.041 146 V CA -0.607 61.601 62.300 -0.153 0.000 0.907 146 V CB 1.467 33.194 31.823 -0.161 0.000 0.994 146 V HN 0.857 nan 8.190 nan 0.000 0.442 147 Q N 2.764 122.429 119.800 -0.225 0.000 2.294 147 Q HA 0.406 4.746 4.340 0.000 0.000 0.264 147 Q C -1.717 174.186 176.000 -0.163 0.000 0.992 147 Q CA -0.282 55.454 55.803 -0.111 0.000 0.747 147 Q CB 1.119 29.817 28.738 -0.066 0.000 1.262 147 Q HN 0.641 nan 8.270 nan 0.000 0.452 148 W N 3.338 124.646 121.300 0.015 0.000 2.261 148 W HA 0.527 5.187 4.660 0.000 0.000 0.323 148 W C 0.065 176.573 176.519 -0.019 0.000 1.243 148 W CA -0.276 57.080 57.345 0.019 0.000 1.210 148 W CB 1.005 30.491 29.460 0.043 0.000 1.149 148 W HN 0.334 nan 8.180 nan 0.000 0.562 149 K N 1.769 122.290 120.400 0.203 0.000 2.482 149 K HA 0.538 4.858 4.320 0.000 0.000 0.251 149 K C -1.551 175.015 176.600 -0.056 0.000 0.936 149 K CA -1.018 55.297 56.287 0.048 0.000 0.791 149 K CB 2.446 34.945 32.500 -0.003 0.000 1.213 149 K HN 0.132 nan 8.250 nan 0.000 0.428 150 V N 3.105 122.924 119.914 -0.158 0.000 2.305 150 V HA 0.148 4.268 4.120 0.000 0.000 0.275 150 V C -0.358 175.614 176.094 -0.204 0.000 1.020 150 V CA -0.647 61.422 62.300 -0.385 0.000 0.811 150 V CB 0.723 32.224 31.823 -0.536 0.000 1.031 150 V HN 0.913 nan 8.190 nan 0.000 0.439 151 D N 3.905 124.190 120.400 -0.191 0.000 2.775 151 D HA -0.183 4.457 4.640 0.000 0.000 0.235 151 D C 0.684 176.950 176.300 -0.057 0.000 1.120 151 D CA 0.924 54.868 54.000 -0.093 0.000 0.708 151 D CB -0.763 40.014 40.800 -0.038 0.000 1.084 151 D HN 0.855 nan 8.370 nan 0.000 0.434 152 N N -2.555 116.107 118.700 -0.063 0.000 2.818 152 N HA -0.206 4.534 4.740 0.000 0.000 0.250 152 N C -0.098 175.396 175.510 -0.027 0.000 1.108 152 N CA 1.230 54.256 53.050 -0.039 0.000 0.745 152 N CB -1.253 37.215 38.487 -0.032 0.000 1.104 152 N HN 0.559 nan 8.380 nan 0.000 0.557 153 A N 0.800 123.600 122.820 -0.033 0.000 2.412 153 A HA 0.534 4.854 4.320 0.000 0.000 0.334 153 A C 0.425 178.001 177.584 -0.014 0.000 1.419 153 A CA -0.498 51.526 52.037 -0.020 0.000 0.930 153 A CB 0.442 19.431 19.000 -0.018 0.000 1.149 153 A HN 0.259 nan 8.150 nan 0.000 0.515 154 L N 2.677 123.901 121.223 0.002 0.000 2.615 154 L HA 0.015 4.355 4.340 0.000 0.000 0.271 154 L C 0.433 177.322 176.870 0.032 0.000 1.183 154 L CA 0.734 55.588 54.840 0.023 0.000 0.933 154 L CB 0.184 42.253 42.059 0.017 0.000 1.199 154 L HN 0.648 nan 8.230 nan 0.000 0.487 155 Q N 2.891 122.732 119.800 0.068 0.000 2.318 155 Q HA 0.505 4.846 4.340 0.000 0.000 0.222 155 Q C -0.343 175.700 176.000 0.071 0.000 1.003 155 Q CA -0.251 55.587 55.803 0.060 0.000 0.936 155 Q CB 1.563 30.351 28.738 0.083 0.000 1.204 155 Q HN 0.638 nan 8.270 nan 0.000 0.524 156 S N -1.765 113.962 115.700 0.045 0.000 2.586 156 S HA 0.470 4.940 4.470 0.000 0.000 0.296 156 S C 0.142 174.758 174.600 0.027 0.000 1.120 156 S CA 0.604 58.831 58.200 0.045 0.000 0.927 156 S CB 0.434 63.655 63.200 0.034 0.000 1.114 156 S HN 0.909 nan 8.310 nan 0.000 0.453 157 G N 4.424 113.243 108.800 0.031 0.000 2.253 157 G HA2 -0.281 3.679 3.960 0.000 0.000 0.251 157 G HA3 -0.281 3.679 3.960 0.000 0.000 0.251 157 G C 0.220 175.123 174.900 0.005 0.000 0.998 157 G CA 0.550 45.661 45.100 0.018 0.000 0.621 157 G HN 1.341 nan 8.290 nan 0.000 0.524 158 N N -0.326 118.369 118.700 -0.008 0.000 2.380 158 N HA 0.434 5.174 4.740 0.000 0.000 0.255 158 N C 0.067 175.531 175.510 -0.075 0.000 1.158 158 N CA 0.308 53.335 53.050 -0.039 0.000 0.878 158 N CB 0.688 39.145 38.487 -0.051 0.000 1.138 158 N HN 0.672 nan 8.380 nan 0.000 0.509 159 S N -0.479 115.201 115.700 -0.034 0.000 2.668 159 S HA 0.292 4.763 4.470 0.000 0.000 0.277 159 S C -1.071 173.557 174.600 0.047 0.000 1.170 159 S CA -0.854 57.324 58.200 -0.036 0.000 0.994 159 S CB 1.980 65.174 63.200 -0.009 0.000 1.051 159 S HN 0.213 nan 8.310 nan 0.000 0.484 160 Q N 1.582 121.408 119.800 0.044 0.000 2.248 160 Q HA 0.659 4.999 4.340 0.000 0.000 0.263 160 Q C -0.606 175.463 176.000 0.114 0.000 1.007 160 Q CA -0.839 55.005 55.803 0.068 0.000 0.877 160 Q CB 2.040 30.802 28.738 0.040 0.000 1.315 160 Q HN 0.886 nan 8.270 nan 0.000 0.454 161 E N -0.468 119.799 120.200 0.112 0.000 2.413 161 E HA 0.666 5.016 4.350 0.000 0.000 0.277 161 E C -1.512 175.151 176.600 0.104 0.000 0.958 161 E CA -0.823 55.658 56.400 0.135 0.000 0.779 161 E CB 2.190 31.985 29.700 0.158 0.000 1.278 161 E HN 0.362 nan 8.360 nan 0.000 0.456 162 S N 0.779 116.547 115.700 0.114 0.000 2.570 162 S HA 0.644 5.114 4.470 0.000 0.000 0.286 162 S C -1.432 173.235 174.600 0.112 0.000 1.099 162 S CA -0.544 57.713 58.200 0.094 0.000 0.913 162 S CB 1.773 65.021 63.200 0.081 0.000 1.085 162 S HN 0.428 nan 8.310 nan 0.000 0.480 163 V N 2.910 122.879 119.914 0.093 0.000 2.823 163 V HA 0.597 4.717 4.120 0.000 0.000 0.312 163 V C 0.385 176.531 176.094 0.086 0.000 1.072 163 V CA -0.717 61.645 62.300 0.103 0.000 0.937 163 V CB 2.084 33.950 31.823 0.072 0.000 1.013 163 V HN 1.070 nan 8.190 nan 0.000 0.430 164 T N 0.420 115.035 114.554 0.103 0.000 2.824 164 T HA 0.488 4.838 4.350 0.000 0.000 0.277 164 T C -0.212 174.590 174.700 0.170 0.000 0.975 164 T CA -0.774 61.389 62.100 0.106 0.000 0.966 164 T CB 1.081 69.996 68.868 0.079 0.000 1.054 164 T HN 0.561 nan 8.240 nan 0.000 0.533 165 E N 0.947 121.234 120.200 0.145 0.000 2.331 165 E HA 0.100 4.451 4.350 0.000 0.000 0.272 165 E C 0.042 176.743 176.600 0.168 0.000 1.036 165 E CA -0.308 56.202 56.400 0.183 0.000 0.864 165 E CB 0.965 30.730 29.700 0.108 0.000 1.035 165 E HN 0.640 nan 8.360 nan 0.000 0.408 166 Q N 1.966 121.887 119.800 0.201 0.000 2.269 166 Q HA -0.114 4.226 4.340 0.000 0.000 0.300 166 Q C -0.300 175.614 176.000 -0.144 0.000 1.070 166 Q CA 0.156 55.832 55.803 -0.211 0.000 0.957 166 Q CB 0.432 28.996 28.738 -0.290 0.000 1.131 166 Q HN 0.289 nan 8.270 nan 0.000 0.377 167 D N 1.669 121.953 120.400 -0.192 0.000 2.493 167 D HA -0.035 4.606 4.640 0.000 0.000 0.240 167 D C 0.269 176.498 176.300 -0.118 0.000 1.142 167 D CA 0.416 54.341 54.000 -0.125 0.000 0.872 167 D CB 1.003 41.725 40.800 -0.130 0.000 1.173 167 D HN 0.520 nan 8.370 nan 0.000 0.467 168 S N 2.836 118.495 115.700 -0.069 0.000 2.500 168 S HA -0.118 4.352 4.470 0.000 0.000 0.239 168 S C 1.290 175.850 174.600 -0.066 0.000 0.989 168 S CA 1.001 59.169 58.200 -0.053 0.000 0.951 168 S CB 0.265 63.452 63.200 -0.020 0.000 0.759 168 S HN 0.505 nan 8.310 nan 0.000 0.523 169 K N 0.091 120.443 120.400 -0.080 0.000 2.418 169 K HA 0.176 4.497 4.320 0.000 0.000 0.208 169 K C 1.276 177.811 176.600 -0.108 0.000 1.261 169 K CA 0.326 56.566 56.287 -0.079 0.000 0.874 169 K CB -0.240 32.227 32.500 -0.056 0.000 1.451 169 K HN -0.016 nan 8.250 nan 0.000 0.466 170 D N 1.385 121.716 120.400 -0.114 0.000 2.182 170 D HA -0.060 4.580 4.640 0.000 0.000 0.201 170 D C -0.074 176.106 176.300 -0.200 0.000 0.986 170 D CA 1.075 54.993 54.000 -0.135 0.000 0.847 170 D CB 0.097 40.822 40.800 -0.124 0.000 0.942 170 D HN 0.027 nan 8.370 nan 0.000 0.467 171 S N -1.232 114.328 115.700 -0.235 0.000 3.533 171 S HA -0.212 4.259 4.470 0.000 0.000 0.347 171 S C 0.320 174.662 174.600 -0.430 0.000 1.101 171 S CA 0.919 58.921 58.200 -0.330 0.000 1.009 171 S CB -1.819 61.184 63.200 -0.327 0.000 0.916 171 S HN 0.472 nan 8.310 nan 0.000 0.496 172 T N -1.105 113.211 114.554 -0.397 0.000 2.841 172 T HA 0.788 5.138 4.350 0.000 0.000 0.276 172 T C -0.766 173.585 174.700 -0.582 0.000 1.003 172 T CA -0.436 61.431 62.100 -0.389 0.000 0.995 172 T CB 0.908 69.650 68.868 -0.209 0.000 1.260 172 T HN 0.230 nan 8.240 nan 0.000 0.581 173 Y N -0.482 119.617 120.300 -0.335 0.000 2.634 173 Y HA 0.640 5.190 4.550 0.000 0.000 0.340 173 Y C 0.001 175.263 175.900 -1.063 0.000 1.058 173 Y CA -0.970 56.781 58.100 -0.582 0.000 1.081 173 Y CB 2.674 40.833 38.460 -0.502 0.000 1.295 173 Y HN 0.524 nan 8.280 nan 0.000 0.487 174 S N 1.813 117.233 115.700 -0.466 0.000 2.572 174 S HA 0.499 4.969 4.470 0.000 0.000 0.274 174 S C -1.781 172.911 174.600 0.152 0.000 1.150 174 S CA -0.671 57.398 58.200 -0.219 0.000 0.944 174 S CB 1.630 64.800 63.200 -0.049 0.000 1.071 174 S HN 0.558 nan 8.310 nan 0.000 0.479 175 L N 2.317 123.809 121.223 0.448 0.000 2.346 175 L HA 0.825 5.165 4.340 0.000 0.000 0.274 175 L C -0.556 176.475 176.870 0.268 0.000 1.007 175 L CA -0.190 54.868 54.840 0.363 0.000 0.818 175 L CB 1.862 44.163 42.059 0.404 0.000 1.284 175 L HN 0.660 nan 8.230 nan 0.000 0.424 176 S N 2.917 118.746 115.700 0.215 0.000 2.640 176 S HA 0.464 4.934 4.470 0.000 0.000 0.320 176 S C -0.698 174.038 174.600 0.226 0.000 1.097 176 S CA -0.405 57.924 58.200 0.215 0.000 1.092 176 S CB 1.262 64.565 63.200 0.172 0.000 0.988 176 S HN 0.734 nan 8.310 nan 0.000 0.470 177 S N 3.049 118.927 115.700 0.297 0.000 2.690 177 S HA 0.834 5.304 4.470 0.000 0.000 0.291 177 S C -0.805 174.048 174.600 0.421 0.000 1.138 177 S CA -0.230 58.202 58.200 0.388 0.000 1.013 177 S CB 1.247 64.761 63.200 0.524 0.000 1.053 177 S HN 0.740 nan 8.310 nan 0.000 0.539 178 T N 3.160 117.892 114.554 0.296 0.000 3.335 178 T HA 0.285 4.635 4.350 0.000 0.000 0.321 178 T C -1.429 173.112 174.700 -0.265 0.000 0.960 178 T CA -0.431 61.699 62.100 0.050 0.000 1.034 178 T CB 0.989 69.880 68.868 0.038 0.000 1.040 178 T HN 0.498 nan 8.240 nan 0.000 0.454 179 L N 4.264 125.051 121.223 -0.726 0.000 2.282 179 L HA 0.520 4.861 4.340 0.000 0.000 0.287 179 L C -0.058 176.575 176.870 -0.394 0.000 1.075 179 L CA 0.319 54.642 54.840 -0.862 0.000 0.839 179 L CB 0.329 41.466 42.059 -1.536 0.000 1.219 179 L HN 0.578 nan 8.230 nan 0.000 0.434 180 T N 6.764 121.174 114.554 -0.239 0.000 2.743 180 T HA 0.606 4.957 4.350 0.000 0.000 0.293 180 T C -0.226 174.419 174.700 -0.092 0.000 0.945 180 T CA -0.180 61.837 62.100 -0.137 0.000 1.030 180 T CB 0.376 69.189 68.868 -0.093 0.000 0.912 180 T HN 0.431 nan 8.240 nan 0.000 0.483 181 L N 2.248 123.439 121.223 -0.054 0.000 2.434 181 L HA 0.523 4.863 4.340 0.000 0.000 0.260 181 L C 0.498 177.381 176.870 0.022 0.000 0.983 181 L CA -1.267 53.576 54.840 0.005 0.000 0.820 181 L CB 2.292 44.399 42.059 0.080 0.000 1.361 181 L HN 0.663 nan 8.230 nan 0.000 0.410 182 S N 0.133 115.857 115.700 0.039 0.000 2.562 182 S HA 0.064 4.535 4.470 0.000 0.000 0.281 182 S C 0.896 175.551 174.600 0.093 0.000 1.333 182 S CA -0.369 57.858 58.200 0.045 0.000 1.052 182 S CB 1.323 64.549 63.200 0.044 0.000 0.884 182 S HN 0.809 nan 8.310 nan 0.000 0.506 183 K N 2.284 122.726 120.400 0.070 0.000 2.089 183 K HA -0.237 4.083 4.320 0.000 0.000 0.210 183 K C 2.197 178.903 176.600 0.177 0.000 1.048 183 K CA 1.618 57.974 56.287 0.115 0.000 0.926 183 K CB -0.918 31.620 32.500 0.063 0.000 0.714 183 K HN 0.820 nan 8.250 nan 0.000 0.448 184 A N 1.615 124.507 122.820 0.121 0.000 1.859 184 A HA -0.255 4.065 4.320 0.000 0.000 0.217 184 A C 1.726 179.400 177.584 0.149 0.000 1.198 184 A CA 2.373 54.478 52.037 0.114 0.000 0.629 184 A CB -1.023 18.024 19.000 0.078 0.000 0.830 184 A HN 0.513 nan 8.150 nan 0.000 0.446 185 D N -2.148 118.343 120.400 0.153 0.000 2.149 185 D HA -0.168 4.472 4.640 0.000 0.000 0.198 185 D C 1.676 178.134 176.300 0.263 0.000 0.990 185 D CA 1.632 55.741 54.000 0.182 0.000 0.839 185 D CB -0.313 40.554 40.800 0.111 0.000 0.948 185 D HN 0.619 nan 8.370 nan 0.000 0.460 186 Y N 1.842 122.235 120.300 0.155 0.000 2.114 186 Y HA -0.218 4.333 4.550 0.000 0.000 0.284 186 Y C 2.048 178.097 175.900 0.248 0.000 1.143 186 Y CA 1.458 59.691 58.100 0.222 0.000 1.135 186 Y CB -0.086 38.425 38.460 0.086 0.000 0.980 186 Y HN -0.155 nan 8.280 nan 0.000 0.499 187 E N 0.934 121.228 120.200 0.157 0.000 2.065 187 E HA -0.277 4.073 4.350 0.000 0.000 0.201 187 E C 2.001 178.607 176.600 0.010 0.000 1.016 187 E CA 2.030 58.463 56.400 0.055 0.000 0.818 187 E CB -0.412 29.354 29.700 0.111 0.000 0.749 187 E HN 0.580 nan 8.360 nan 0.000 0.453 188 K N 0.161 120.603 120.400 0.070 0.000 1.977 188 K HA -0.146 4.175 4.320 0.000 0.000 0.218 188 K C 1.227 177.795 176.600 -0.053 0.000 1.051 188 K CA 1.387 57.678 56.287 0.007 0.000 0.953 188 K CB -0.602 31.905 32.500 0.011 0.000 0.727 188 K HN 0.245 nan 8.250 nan 0.000 0.445 189 H N 0.125 119.160 119.070 -0.058 0.000 2.730 189 H HA 0.010 4.566 4.556 0.000 0.000 0.376 189 H C 1.232 176.522 175.328 -0.063 0.000 1.299 189 H CA 0.696 56.679 56.048 -0.108 0.000 1.447 189 H CB 0.605 30.236 29.762 -0.219 0.000 1.493 189 H HN 0.231 nan 8.280 nan 0.000 0.619 190 K N -0.995 119.428 120.400 0.038 0.000 2.631 190 K HA 0.206 4.526 4.320 0.000 0.000 0.200 190 K C -0.617 176.025 176.600 0.070 0.000 1.481 190 K CA 0.082 56.413 56.287 0.074 0.000 1.087 190 K CB 0.515 33.019 32.500 0.006 0.000 1.502 190 K HN 0.184 nan 8.250 nan 0.000 0.560 191 V N 3.751 123.609 119.914 -0.095 0.000 2.356 191 V HA 0.239 4.359 4.120 0.000 0.000 0.258 191 V C -1.189 174.721 176.094 -0.307 0.000 1.065 191 V CA -0.344 61.870 62.300 -0.142 0.000 0.935 191 V CB -0.716 31.040 31.823 -0.111 0.000 1.061 191 V HN 0.112 nan 8.190 nan 0.000 0.484 192 Y N 3.354 123.377 120.300 -0.461 0.000 2.328 192 Y HA 0.574 5.124 4.550 0.000 0.000 0.337 192 Y C 0.625 176.394 175.900 -0.218 0.000 1.008 192 Y CA -0.862 57.011 58.100 -0.379 0.000 1.129 192 Y CB 1.232 39.303 38.460 -0.648 0.000 1.185 192 Y HN 0.640 nan 8.280 nan 0.000 0.476 193 E N 1.461 121.712 120.200 0.084 0.000 2.336 193 E HA 0.594 4.944 4.350 0.000 0.000 0.267 193 E C -1.436 175.179 176.600 0.024 0.000 0.906 193 E CA -1.084 55.353 56.400 0.061 0.000 0.781 193 E CB 2.448 32.138 29.700 -0.016 0.000 1.261 193 E HN 0.530 nan 8.360 nan 0.000 0.436 194 c N 2.166 120.679 118.600 -0.144 0.000 2.653 194 c HA 0.277 4.848 4.570 0.000 0.000 0.291 194 c C -0.453 173.444 174.090 -0.322 0.000 1.064 194 c CA -0.400 55.648 56.329 -0.467 0.000 1.469 194 c CB -0.701 41.409 42.510 -0.668 0.000 1.861 194 c HN 0.850 nan 8.230 nan 0.000 0.434 195 E N 3.825 123.869 120.200 -0.261 0.000 2.180 195 E HA 0.477 4.827 4.350 0.000 0.000 0.283 195 E C -0.820 175.666 176.600 -0.190 0.000 1.061 195 E CA -0.126 56.167 56.400 -0.178 0.000 0.861 195 E CB 0.939 30.567 29.700 -0.119 0.000 1.056 195 E HN 0.624 nan 8.360 nan 0.000 0.407 196 V N 4.528 124.346 119.914 -0.161 0.000 2.435 196 V HA 0.269 4.389 4.120 0.000 0.000 0.290 196 V C -0.007 176.028 176.094 -0.098 0.000 1.030 196 V CA -0.605 61.609 62.300 -0.143 0.000 0.881 196 V CB 1.872 33.609 31.823 -0.144 0.000 0.983 196 V HN 0.717 nan 8.190 nan 0.000 0.445 197 T N 5.001 119.502 114.554 -0.089 0.000 2.770 197 T HA 0.519 4.869 4.350 0.000 0.000 0.283 197 T C -0.792 173.884 174.700 -0.039 0.000 0.988 197 T CA -0.234 61.830 62.100 -0.060 0.000 0.957 197 T CB 0.310 69.137 68.868 -0.068 0.000 0.930 197 T HN 0.756 nan 8.240 nan 0.000 0.443 198 H N 1.905 120.900 119.070 -0.125 0.000 3.046 198 H HA 0.250 4.806 4.556 0.000 0.000 0.363 198 H C 0.699 175.980 175.328 -0.079 0.000 1.203 198 H CA -0.541 55.425 56.048 -0.135 0.000 1.169 198 H CB 1.963 31.613 29.762 -0.186 0.000 1.851 198 H HN 0.666 nan 8.280 nan 0.000 0.546 199 Q N 2.704 122.394 119.800 -0.182 0.000 2.062 199 Q HA -0.119 4.221 4.340 0.000 0.000 0.209 199 Q C 1.132 177.271 176.000 0.231 0.000 0.996 199 Q CA 2.261 58.070 55.803 0.010 0.000 0.859 199 Q CB -0.554 28.112 28.738 -0.119 0.000 0.920 199 Q HN 0.849 nan 8.270 nan 0.000 0.415 200 G N 0.662 109.773 108.800 0.519 0.000 3.135 200 G HA2 0.145 4.105 3.960 0.000 0.000 0.208 200 G HA3 0.145 4.105 3.960 0.000 0.000 0.208 200 G C -0.151 174.803 174.900 0.090 0.000 1.212 200 G CA -0.020 45.204 45.100 0.206 0.000 0.928 200 G HN 0.218 nan 8.290 nan 0.000 0.500 201 L N 0.750 122.032 121.223 0.098 0.000 2.406 201 L HA 0.175 4.515 4.340 0.000 0.000 0.270 201 L C 1.567 178.450 176.870 0.022 0.000 0.982 201 L CA -0.603 54.258 54.840 0.034 0.000 0.843 201 L CB 1.952 44.021 42.059 0.017 0.000 1.225 201 L HN 0.193 nan 8.230 nan 0.000 0.412 202 S N 0.874 116.581 115.700 0.012 0.000 2.423 202 S HA -0.110 4.360 4.470 0.000 0.000 0.238 202 S C 0.708 175.306 174.600 -0.003 0.000 1.028 202 S CA 0.997 59.201 58.200 0.005 0.000 1.000 202 S CB -0.298 62.903 63.200 0.001 0.000 0.797 202 S HN 0.736 nan 8.310 nan 0.000 0.487 203 S N -0.059 115.636 115.700 -0.008 0.000 2.565 203 S HA 0.608 5.079 4.470 0.000 0.000 0.269 203 S C -3.475 171.111 174.600 -0.023 0.000 1.153 203 S CA -1.606 56.584 58.200 -0.016 0.000 0.835 203 S CB 1.165 64.354 63.200 -0.018 0.000 1.122 203 S HN 0.145 nan 8.310 nan 0.000 0.462 204 P HA 0.219 nan 4.420 nan 0.000 0.267 204 P C -0.371 176.898 177.300 -0.052 0.000 1.205 204 P CA -0.124 62.950 63.100 -0.043 0.000 0.765 204 P CB 0.885 32.557 31.700 -0.047 0.000 0.828 205 V N 3.864 123.739 119.914 -0.065 0.000 2.617 205 V HA 0.475 4.596 4.120 0.000 0.000 0.298 205 V C -0.406 175.634 176.094 -0.090 0.000 1.048 205 V CA 0.126 62.381 62.300 -0.075 0.000 0.964 205 V CB 1.548 33.319 31.823 -0.086 0.000 1.004 205 V HN 0.672 nan 8.190 nan 0.000 0.466 206 T N 6.781 121.285 114.554 -0.084 0.000 2.937 206 T HA 0.494 4.844 4.350 0.000 0.000 0.297 206 T C -1.072 173.583 174.700 -0.075 0.000 0.991 206 T CA -0.756 61.291 62.100 -0.087 0.000 0.990 206 T CB 1.206 70.033 68.868 -0.068 0.000 0.991 206 T HN 0.638 nan 8.240 nan 0.000 0.440 207 K N 2.483 122.835 120.400 -0.081 0.000 2.235 207 K HA 0.782 5.102 4.320 0.000 0.000 0.266 207 K C -0.517 176.105 176.600 0.038 0.000 0.980 207 K CA -0.671 55.590 56.287 -0.044 0.000 0.849 207 K CB 1.928 34.374 32.500 -0.089 0.000 1.098 207 K HN 0.561 nan 8.250 nan 0.000 0.445 208 S N 1.866 117.618 115.700 0.086 0.000 2.627 208 S HA 0.802 5.272 4.470 0.000 0.000 0.283 208 S C -0.885 173.871 174.600 0.260 0.000 1.127 208 S CA -0.878 57.405 58.200 0.139 0.000 0.863 208 S CB 1.114 64.333 63.200 0.032 0.000 1.121 208 S HN 0.551 nan 8.310 nan 0.000 0.479 209 F N -0.686 119.343 119.950 0.132 0.000 2.745 209 F HA 0.815 5.342 4.527 0.000 0.000 0.316 209 F C -1.525 174.376 175.800 0.168 0.000 1.155 209 F CA -1.056 57.021 58.000 0.128 0.000 0.937 209 F CB 0.803 39.880 39.000 0.128 0.000 1.361 209 F HN 0.416 nan 8.300 nan 0.000 0.472 210 N N 0.187 119.034 118.700 0.245 0.000 2.272 210 N HA 0.512 5.252 4.740 0.000 0.000 0.305 210 N C -1.069 174.598 175.510 0.263 0.000 1.103 210 N CA -1.175 51.953 53.050 0.130 0.000 0.791 210 N CB 1.997 40.542 38.487 0.096 0.000 1.356 210 N HN 0.794 nan 8.380 nan 0.000 0.486 211 R N 0.000 120.595 120.500 0.158 0.000 2.786 211 R HA 0.000 4.340 4.340 0.000 0.000 0.208 211 R CA 0.000 56.202 56.100 0.170 0.000 0.921 211 R CB 0.000 30.296 30.300 -0.008 0.000 0.687 211 R HN 0.000 nan 8.270 nan 0.000 0.535