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 2fjf_1_J DATA FIRST_RESID 1 DATA SEQUENCE DIQMTQSPSS LSASVGDRVT ITcRASQDVS TAVAWYQQKP GKAPKLLIYS DATA SEQUENCE ASFLYSGVPS RFSGSGSGTD FTLTISSLQP EDFATYYcQQ SYTTPPTFGQ DATA SEQUENCE GTKVEIKRTV AAPSVFIFPP SDEQLKSGTA SVVcLLNNFY PREAKVQWKV DATA SEQUENCE DNALQSGNSQ ESVTEQDSKD STYSLSSTLT LSKADYEKHK VYAcEVTHQG 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 D HA 0.000 nan 4.640 nan 0.000 0.175 1 D C 0.000 176.310 176.300 0.016 0.000 2.045 1 D CA 0.000 54.008 54.000 0.013 0.000 0.868 1 D CB 0.000 40.807 40.800 0.012 0.000 0.688 2 I N 2.532 123.110 120.570 0.013 0.000 2.494 2 I HA 0.073 4.243 4.170 -0.000 0.000 0.289 2 I C 0.542 176.664 176.117 0.010 0.000 1.106 2 I CA -0.058 61.251 61.300 0.015 0.000 1.369 2 I CB 0.516 38.524 38.000 0.014 0.000 1.410 2 I HN 0.211 nan 8.210 nan 0.000 0.523 3 Q N 6.180 125.992 119.800 0.020 0.000 2.327 3 Q HA 0.387 4.727 4.340 -0.000 0.000 0.254 3 Q C -0.620 175.395 176.000 0.025 0.000 0.952 3 Q CA 0.327 56.146 55.803 0.027 0.000 0.884 3 Q CB 1.030 29.788 28.738 0.033 0.000 1.224 3 Q HN 0.420 nan 8.270 nan 0.000 0.422 4 M N 2.094 121.711 119.600 0.028 0.000 2.253 4 M HA 0.407 4.887 4.480 -0.000 0.000 0.314 4 M C -0.976 175.359 176.300 0.058 0.000 1.019 4 M CA -0.401 54.914 55.300 0.025 0.000 0.932 4 M CB 1.603 34.190 32.600 -0.021 0.000 1.606 4 M HN 0.443 nan 8.290 nan 0.000 0.430 5 T N 3.127 117.723 114.554 0.070 0.000 2.840 5 T HA 0.495 4.845 4.350 -0.000 0.000 0.287 5 T C -0.183 174.582 174.700 0.110 0.000 0.991 5 T CA -0.660 61.492 62.100 0.086 0.000 0.964 5 T CB 1.792 70.705 68.868 0.075 0.000 0.954 5 T HN 0.510 nan 8.240 nan 0.000 0.438 6 Q N 1.468 121.342 119.800 0.123 0.000 2.214 6 Q HA 0.736 5.076 4.340 -0.000 0.000 0.251 6 Q C -0.611 175.469 176.000 0.133 0.000 0.936 6 Q CA -0.836 55.065 55.803 0.162 0.000 0.894 6 Q CB 1.603 30.455 28.738 0.188 0.000 1.252 6 Q HN 0.580 nan 8.270 nan 0.000 0.448 7 S N 1.909 117.694 115.700 0.143 0.000 2.547 7 S HA 0.580 5.050 4.470 -0.000 0.000 0.281 7 S C -2.523 172.137 174.600 0.100 0.000 1.118 7 S CA -1.146 57.115 58.200 0.103 0.000 0.947 7 S CB 1.830 65.080 63.200 0.083 0.000 1.053 7 S HN 0.447 nan 8.310 nan 0.000 0.482 8 P HA 0.425 nan 4.420 nan 0.000 0.284 8 P C 0.394 177.740 177.300 0.076 0.000 1.292 8 P CA -0.551 62.590 63.100 0.069 0.000 0.800 8 P CB 0.786 32.519 31.700 0.056 0.000 1.188 9 S N -1.217 114.521 115.700 0.063 0.000 2.406 9 S HA 0.020 4.490 4.470 -0.000 0.000 0.228 9 S C 0.913 175.550 174.600 0.061 0.000 1.020 9 S CA 1.048 59.283 58.200 0.059 0.000 0.965 9 S CB -0.356 62.873 63.200 0.047 0.000 0.798 9 S HN 0.743 nan 8.310 nan 0.000 0.488 10 S N -0.044 115.695 115.700 0.064 0.000 2.565 10 S HA 0.722 5.192 4.470 -0.000 0.000 0.269 10 S C -1.318 173.334 174.600 0.087 0.000 1.153 10 S CA -1.168 57.081 58.200 0.082 0.000 0.835 10 S CB 1.873 65.118 63.200 0.075 0.000 1.122 10 S HN 0.304 nan 8.310 nan 0.000 0.462 11 L N -1.755 119.537 121.223 0.116 0.000 2.465 11 L HA 0.961 5.301 4.340 -0.000 0.000 0.257 11 L C -0.939 176.030 176.870 0.164 0.000 0.988 11 L CA -0.578 54.332 54.840 0.117 0.000 0.827 11 L CB 1.871 43.987 42.059 0.095 0.000 1.397 11 L HN 0.602 nan 8.230 nan 0.000 0.410 12 S N 0.945 116.745 115.700 0.166 0.000 2.451 12 S HA 0.963 5.433 4.470 -0.000 0.000 0.301 12 S C -0.367 174.347 174.600 0.190 0.000 1.116 12 S CA 0.007 58.336 58.200 0.215 0.000 1.093 12 S CB 1.404 64.760 63.200 0.262 0.000 1.017 12 S HN 1.104 nan 8.310 nan 0.000 0.482 13 A N 2.408 125.373 122.820 0.241 0.000 2.594 13 A HA 0.848 5.168 4.320 -0.000 0.000 0.291 13 A C -0.605 177.135 177.584 0.260 0.000 1.105 13 A CA -0.750 51.410 52.037 0.205 0.000 0.694 13 A CB 1.373 20.464 19.000 0.153 0.000 1.291 13 A HN 0.638 nan 8.150 nan 0.000 0.410 14 S N -0.455 115.347 115.700 0.168 0.000 2.651 14 S HA 0.567 5.037 4.470 -0.000 0.000 0.291 14 S C 0.051 174.749 174.600 0.163 0.000 1.141 14 S CA -0.655 57.646 58.200 0.167 0.000 1.027 14 S CB 1.522 64.767 63.200 0.075 0.000 1.043 14 S HN 0.756 nan 8.310 nan 0.000 0.530 15 V N 1.945 121.967 119.914 0.180 0.000 2.694 15 V HA 0.354 4.474 4.120 -0.000 0.000 0.306 15 V C 1.514 177.620 176.094 0.021 0.000 1.054 15 V CA 1.719 64.071 62.300 0.087 0.000 1.161 15 V CB -0.108 31.775 31.823 0.100 0.000 0.916 15 V HN 1.316 nan 8.190 nan 0.000 0.490 16 G N 3.683 112.466 108.800 -0.028 0.000 2.234 16 G HA2 -0.193 3.767 3.960 -0.000 0.000 0.235 16 G HA3 -0.193 3.767 3.960 -0.000 0.000 0.235 16 G C -0.022 174.848 174.900 -0.050 0.000 0.997 16 G CA 0.072 45.149 45.100 -0.040 0.000 0.623 16 G HN 0.684 nan 8.290 nan 0.000 0.514 17 D N 0.349 120.724 120.400 -0.041 0.000 2.382 17 D HA 0.430 5.070 4.640 -0.000 0.000 0.240 17 D C 0.937 177.185 176.300 -0.086 0.000 1.146 17 D CA -0.071 53.902 54.000 -0.045 0.000 0.897 17 D CB 0.530 41.321 40.800 -0.015 0.000 1.197 17 D HN 0.532 nan 8.370 nan 0.000 0.432 18 R N 1.071 121.523 120.500 -0.081 0.000 2.254 18 R HA 0.449 4.789 4.340 -0.000 0.000 0.318 18 R C -1.505 174.731 176.300 -0.106 0.000 1.031 18 R CA -0.469 55.566 56.100 -0.108 0.000 0.905 18 R CB 0.529 30.773 30.300 -0.092 0.000 1.050 18 R HN 0.156 nan 8.270 nan 0.000 0.456 19 V N 3.960 123.785 119.914 -0.149 0.000 2.540 19 V HA 0.407 4.527 4.120 -0.000 0.000 0.302 19 V C -0.424 175.565 176.094 -0.175 0.000 1.035 19 V CA -0.585 61.629 62.300 -0.142 0.000 0.873 19 V CB 2.133 33.860 31.823 -0.160 0.000 0.992 19 V HN 0.999 nan 8.190 nan 0.000 0.428 20 T N 3.018 117.490 114.554 -0.137 0.000 2.881 20 T HA 0.796 5.146 4.350 -0.000 0.000 0.290 20 T C -0.956 173.673 174.700 -0.118 0.000 1.000 20 T CA -0.481 61.526 62.100 -0.155 0.000 0.978 20 T CB 1.285 70.083 68.868 -0.117 0.000 0.997 20 T HN 0.305 nan 8.240 nan 0.000 0.443 21 I N 3.534 124.002 120.570 -0.170 0.000 2.433 21 I HA 0.501 4.671 4.170 -0.000 0.000 0.292 21 I C 0.784 176.904 176.117 0.004 0.000 1.001 21 I CA -0.679 60.582 61.300 -0.065 0.000 1.119 21 I CB 2.365 40.320 38.000 -0.075 0.000 1.289 21 I HN 0.945 nan 8.210 nan 0.000 0.438 22 T N 2.285 116.927 114.554 0.145 0.000 2.945 22 T HA 0.666 5.016 4.350 -0.000 0.000 0.286 22 T C -0.660 174.277 174.700 0.395 0.000 1.025 22 T CA -0.691 61.557 62.100 0.248 0.000 1.039 22 T CB 1.821 70.777 68.868 0.146 0.000 1.068 22 T HN 0.719 nan 8.240 nan 0.000 0.497 23 c N 2.218 121.082 118.600 0.440 0.000 2.783 23 c HA 0.803 5.373 4.570 -0.000 0.000 0.312 23 c C -0.965 173.301 174.090 0.293 0.000 1.182 23 c CA -0.670 55.859 56.329 0.334 0.000 1.432 23 c CB 1.193 43.835 42.510 0.219 0.000 1.933 23 c HN 1.163 nan 8.230 nan 0.000 0.473 24 R N 3.486 124.104 120.500 0.197 0.000 2.483 24 R HA 0.652 4.992 4.340 -0.000 0.000 0.303 24 R C -0.376 176.007 176.300 0.138 0.000 0.987 24 R CA -0.098 56.106 56.100 0.174 0.000 0.881 24 R CB 1.736 32.105 30.300 0.114 0.000 1.177 24 R HN 0.991 nan 8.270 nan 0.000 0.451 25 A N 1.603 124.527 122.820 0.173 0.000 2.322 25 A HA 0.243 4.563 4.320 -0.000 0.000 0.269 25 A C 1.002 178.632 177.584 0.076 0.000 1.094 25 A CA -0.204 51.898 52.037 0.108 0.000 0.807 25 A CB 0.860 19.945 19.000 0.141 0.000 1.047 25 A HN 0.865 nan 8.150 nan 0.000 0.487 26 S N 0.210 115.941 115.700 0.051 0.000 2.528 26 S HA 0.140 4.610 4.470 -0.000 0.000 0.219 26 S C 0.537 175.159 174.600 0.036 0.000 0.985 26 S CA 0.376 58.601 58.200 0.041 0.000 0.914 26 S CB -0.076 63.144 63.200 0.034 0.000 0.776 26 S HN 0.718 nan 8.310 nan 0.000 0.526 27 Q N 0.618 120.442 119.800 0.039 0.000 2.421 27 Q HA 0.334 4.674 4.340 -0.000 0.000 0.280 27 Q C -1.635 174.380 176.000 0.026 0.000 1.085 27 Q CA -0.909 54.913 55.803 0.032 0.000 0.807 27 Q CB 1.561 30.323 28.738 0.040 0.000 1.405 27 Q HN 0.188 nan 8.270 nan 0.000 0.419 28 D N 1.388 121.789 120.400 0.002 0.000 2.583 28 D HA -0.007 4.633 4.640 -0.000 0.000 0.232 28 D C 0.184 176.405 176.300 -0.133 0.000 1.128 28 D CA 0.729 54.705 54.000 -0.040 0.000 0.859 28 D CB 0.943 41.708 40.800 -0.058 0.000 1.169 28 D HN 0.350 nan 8.370 nan 0.000 0.481 29 V N 0.233 120.061 119.914 -0.143 0.000 2.838 29 V HA 0.248 4.368 4.120 -0.000 0.000 0.363 29 V C 0.782 176.578 176.094 -0.497 0.000 1.324 29 V CA -0.110 61.949 62.300 -0.402 0.000 1.220 29 V CB 0.175 31.919 31.823 -0.130 0.000 1.328 29 V HN 0.649 nan 8.190 nan 0.000 0.595 30 S N 2.404 117.839 115.700 -0.442 0.000 3.927 30 S HA -0.315 4.155 4.470 -0.000 0.000 0.618 30 S C 1.230 175.880 174.600 0.082 0.000 2.201 30 S CA 2.886 60.968 58.200 -0.196 0.000 4.160 30 S CB -1.422 61.643 63.200 -0.226 0.000 0.266 30 S HN 1.966 nan 8.310 nan 0.000 0.760 31 T N -0.426 114.208 114.554 0.134 0.000 3.215 31 T HA 0.705 5.055 4.350 -0.000 0.000 0.271 31 T C 0.068 174.863 174.700 0.159 0.000 1.012 31 T CA 0.605 62.855 62.100 0.249 0.000 0.899 31 T CB 0.467 69.475 68.868 0.234 0.000 1.089 31 T HN 1.226 nan 8.240 nan 0.000 0.552 32 A N 1.507 124.381 122.820 0.089 0.000 3.063 32 A HA 0.619 4.939 4.320 -0.000 0.000 0.263 32 A C -0.055 177.462 177.584 -0.112 0.000 1.736 32 A CA -0.361 51.719 52.037 0.072 0.000 1.408 32 A CB -0.597 18.532 19.000 0.215 0.000 1.108 32 A HN 0.425 nan 8.150 nan 0.000 0.621 33 V N 0.632 120.428 119.914 -0.198 0.000 2.709 33 V HA 0.755 4.875 4.120 -0.000 0.000 0.308 33 V C 0.163 176.114 176.094 -0.238 0.000 1.062 33 V CA -0.217 61.830 62.300 -0.422 0.000 0.901 33 V CB 1.844 33.063 31.823 -1.006 0.000 1.003 33 V HN 0.866 nan 8.190 nan 0.000 0.425 34 A N 3.608 126.254 122.820 -0.290 0.000 2.380 34 A HA 0.937 5.257 4.320 -0.000 0.000 0.315 34 A C -1.879 175.479 177.584 -0.376 0.000 1.101 34 A CA -0.551 51.354 52.037 -0.218 0.000 0.771 34 A CB 1.245 20.118 19.000 -0.212 0.000 1.287 34 A HN 0.775 nan 8.150 nan 0.000 0.436 35 W N -0.068 121.105 121.300 -0.212 0.000 2.666 35 W HA 0.677 5.337 4.660 -0.000 0.000 0.334 35 W C -1.089 175.293 176.519 -0.228 0.000 1.051 35 W CA 0.032 57.344 57.345 -0.055 0.000 1.224 35 W CB 1.396 30.884 29.460 0.047 0.000 1.405 35 W HN 0.612 nan 8.180 nan 0.000 0.513 36 Y N 0.823 121.391 120.300 0.446 0.000 2.524 36 Y HA 0.421 4.971 4.550 -0.000 0.000 0.344 36 Y C 0.022 176.113 175.900 0.319 0.000 1.012 36 Y CA -1.355 56.930 58.100 0.308 0.000 1.068 36 Y CB 2.070 40.684 38.460 0.258 0.000 1.249 36 Y HN 0.297 nan 8.280 nan 0.000 0.468 37 Q N 2.114 122.078 119.800 0.274 0.000 2.309 37 Q HA 0.450 4.790 4.340 -0.000 0.000 0.264 37 Q C -1.587 174.429 176.000 0.027 0.000 1.008 37 Q CA -0.842 54.941 55.803 -0.033 0.000 0.853 37 Q CB 2.105 30.791 28.738 -0.087 0.000 1.314 37 Q HN 0.790 nan 8.270 nan 0.000 0.448 38 Q N 2.716 122.487 119.800 -0.048 0.000 2.289 38 Q HA 0.373 4.713 4.340 -0.000 0.000 0.270 38 Q C -1.613 174.382 176.000 -0.009 0.000 1.038 38 Q CA -0.651 55.170 55.803 0.029 0.000 0.812 38 Q CB 1.765 30.586 28.738 0.137 0.000 1.300 38 Q HN 0.514 nan 8.270 nan 0.000 0.427 39 K N 3.267 123.672 120.400 0.008 0.000 2.156 39 K HA 0.494 4.814 4.320 -0.000 0.000 0.250 39 K C -2.583 174.033 176.600 0.027 0.000 0.955 39 K CA -2.052 54.247 56.287 0.020 0.000 0.855 39 K CB 1.354 33.872 32.500 0.029 0.000 1.101 39 K HN 0.427 nan 8.250 nan 0.000 0.434 40 P HA -0.118 nan 4.420 nan 0.000 0.257 40 P C 0.448 177.759 177.300 0.019 0.000 1.162 40 P CA 1.298 64.415 63.100 0.029 0.000 0.762 40 P CB -0.009 31.710 31.700 0.032 0.000 0.753 41 G N 1.896 110.702 108.800 0.010 0.000 2.160 41 G HA2 -0.236 3.724 3.960 -0.000 0.000 0.251 41 G HA3 -0.236 3.724 3.960 -0.000 0.000 0.251 41 G C -0.040 174.859 174.900 -0.001 0.000 1.008 41 G CA -0.185 44.916 45.100 0.002 0.000 0.724 41 G HN 0.532 nan 8.290 nan 0.000 0.514 42 K N -0.395 120.004 120.400 -0.002 0.000 2.435 42 K HA 0.748 5.068 4.320 -0.000 0.000 0.251 42 K C 0.411 177.000 176.600 -0.017 0.000 0.954 42 K CA -0.298 55.987 56.287 -0.003 0.000 0.820 42 K CB 2.227 34.733 32.500 0.010 0.000 1.292 42 K HN 0.610 nan 8.250 nan 0.000 0.436 43 A N 2.755 125.563 122.820 -0.021 0.000 2.483 43 A HA 0.273 4.593 4.320 -0.000 0.000 0.238 43 A C -2.198 175.373 177.584 -0.022 0.000 1.070 43 A CA -0.660 51.353 52.037 -0.040 0.000 0.770 43 A CB -0.654 18.328 19.000 -0.030 0.000 1.008 43 A HN 0.308 nan 8.150 nan 0.000 0.497 44 P HA 0.262 nan 4.420 nan 0.000 0.269 44 P C -0.908 176.457 177.300 0.107 0.000 1.215 44 P CA 0.144 63.255 63.100 0.019 0.000 0.780 44 P CB 0.383 32.022 31.700 -0.102 0.000 0.898 45 K N 1.459 121.969 120.400 0.183 0.000 2.397 45 K HA 0.465 4.785 4.320 -0.000 0.000 0.253 45 K C -0.869 175.828 176.600 0.162 0.000 0.932 45 K CA -1.005 55.373 56.287 0.150 0.000 0.795 45 K CB 1.454 34.005 32.500 0.085 0.000 1.159 45 K HN 0.205 nan 8.250 nan 0.000 0.424 46 L N 3.944 125.187 121.223 0.034 0.000 2.416 46 L HA 0.135 4.475 4.340 -0.000 0.000 0.272 46 L C -0.051 176.733 176.870 -0.144 0.000 1.161 46 L CA 0.541 55.225 54.840 -0.260 0.000 0.845 46 L CB 0.173 41.870 42.059 -0.603 0.000 1.119 46 L HN 0.816 nan 8.230 nan 0.000 0.464 47 L N 4.767 125.901 121.223 -0.148 0.000 2.515 47 L HA 0.382 4.722 4.340 -0.000 0.000 0.202 47 L C 0.049 176.966 176.870 0.079 0.000 1.056 47 L CA 0.080 54.883 54.840 -0.061 0.000 0.847 47 L CB 0.296 42.270 42.059 -0.143 0.000 1.131 47 L HN 0.460 nan 8.230 nan 0.000 0.484 48 I N -0.759 119.867 120.570 0.094 0.000 2.656 48 I HA 0.261 4.431 4.170 -0.000 0.000 0.292 48 I C -1.401 174.827 176.117 0.184 0.000 1.144 48 I CA -0.683 60.718 61.300 0.169 0.000 1.038 48 I CB 2.524 40.642 38.000 0.197 0.000 1.244 48 I HN -0.037 nan 8.210 nan 0.000 0.420 49 Y N 2.962 123.356 120.300 0.157 0.000 2.576 49 Y HA 0.620 5.170 4.550 -0.000 0.000 0.346 49 Y C 0.537 176.573 175.900 0.227 0.000 1.018 49 Y CA -1.504 56.661 58.100 0.108 0.000 1.050 49 Y CB 1.506 40.005 38.460 0.065 0.000 1.280 49 Y HN 0.566 nan 8.280 nan 0.000 0.474 50 S N 1.233 117.106 115.700 0.288 0.000 3.559 50 S HA -0.154 4.316 4.470 -0.000 0.000 0.369 50 S C 1.033 175.784 174.600 0.251 0.000 0.987 50 S CA 1.416 59.776 58.200 0.267 0.000 1.187 50 S CB -1.719 61.675 63.200 0.324 0.000 0.914 50 S HN 2.649 nan 8.310 nan 0.000 0.480 51 A N -0.766 122.165 122.820 0.184 0.000 2.617 51 A HA -0.313 4.007 4.320 -0.000 0.000 0.236 51 A C 1.781 179.475 177.584 0.182 0.000 0.551 51 A CA 2.459 54.644 52.037 0.246 0.000 1.144 51 A CB -2.593 16.620 19.000 0.355 0.000 1.384 51 A HN 2.309 nan 8.150 nan 0.000 0.694 52 S N -2.048 113.658 115.700 0.010 0.000 2.787 52 S HA 0.625 5.095 4.470 -0.000 0.000 0.255 52 S C 0.020 174.356 174.600 -0.439 0.000 1.051 52 S CA 0.206 58.275 58.200 -0.220 0.000 1.124 52 S CB -0.010 62.987 63.200 -0.338 0.000 1.104 52 S HN 0.731 nan 8.310 nan 0.000 0.623 53 F N 1.854 121.627 119.950 -0.294 0.000 2.399 53 F HA 0.625 5.152 4.527 -0.000 0.000 0.334 53 F C 0.026 175.631 175.800 -0.326 0.000 1.097 53 F CA -1.251 56.488 58.000 -0.434 0.000 1.076 53 F CB 1.051 39.521 39.000 -0.884 0.000 1.162 53 F HN 0.071 nan 8.300 nan 0.000 0.495 54 L N 4.232 125.495 121.223 0.068 0.000 2.319 54 L HA 0.224 4.564 4.340 -0.000 0.000 0.280 54 L C -0.758 176.306 176.870 0.324 0.000 1.099 54 L CA -0.327 54.607 54.840 0.157 0.000 0.828 54 L CB -0.031 42.102 42.059 0.122 0.000 1.150 54 L HN 0.502 nan 8.230 nan 0.000 0.442 55 Y N 4.054 124.501 120.300 0.244 0.000 2.346 55 Y HA 0.216 4.766 4.550 -0.000 0.000 0.330 55 Y C 0.738 176.731 175.900 0.155 0.000 1.178 55 Y CA -0.076 58.193 58.100 0.280 0.000 1.331 55 Y CB 0.852 39.428 38.460 0.194 0.000 1.253 55 Y HN 0.779 nan 8.280 nan 0.000 0.529 56 S N 4.530 119.854 115.700 -0.626 0.000 2.673 56 S HA 0.275 4.745 4.470 -0.000 0.000 0.308 56 S C 1.129 175.529 174.600 -0.334 0.000 1.246 56 S CA 0.677 58.614 58.200 -0.439 0.000 1.077 56 S CB -0.723 62.185 63.200 -0.487 0.000 0.814 56 S HN 1.787 nan 8.310 nan 0.000 0.503 57 G N 2.490 111.222 108.800 -0.114 0.000 2.195 57 G HA2 -0.234 3.726 3.960 -0.000 0.000 0.246 57 G HA3 -0.234 3.726 3.960 -0.000 0.000 0.246 57 G C 0.115 175.034 174.900 0.032 0.000 0.984 57 G CA -0.056 45.023 45.100 -0.035 0.000 0.633 57 G HN 1.247 nan 8.290 nan 0.000 0.525 58 V N 2.751 122.700 119.914 0.058 0.000 2.614 58 V HA 0.410 4.530 4.120 -0.000 0.000 0.291 58 V C -1.217 174.965 176.094 0.147 0.000 1.049 58 V CA -1.131 61.224 62.300 0.092 0.000 1.038 58 V CB 1.185 33.056 31.823 0.079 0.000 0.980 58 V HN 0.156 nan 8.190 nan 0.000 0.481 59 P HA 0.032 nan 4.420 nan 0.000 0.267 59 P C 0.672 178.130 177.300 0.263 0.000 1.200 59 P CA 0.124 63.371 63.100 0.244 0.000 0.772 59 P CB 0.454 32.341 31.700 0.312 0.000 0.855 60 S N 2.545 118.320 115.700 0.126 0.000 2.603 60 S HA -0.087 4.383 4.470 -0.000 0.000 0.220 60 S C 1.405 176.016 174.600 0.019 0.000 0.967 60 S CA -0.039 58.208 58.200 0.079 0.000 0.920 60 S CB -0.612 62.610 63.200 0.037 0.000 0.773 60 S HN 0.533 nan 8.310 nan 0.000 0.529 61 R N -0.063 120.412 120.500 -0.042 0.000 2.280 61 R HA 0.146 4.486 4.340 -0.000 0.000 0.207 61 R C -0.572 175.532 176.300 -0.327 0.000 1.043 61 R CA 0.226 56.201 56.100 -0.209 0.000 1.006 61 R CB -0.512 29.604 30.300 -0.306 0.000 0.885 61 R HN 0.401 nan 8.270 nan 0.000 0.467 62 F N 2.167 122.072 119.950 -0.075 0.000 2.411 62 F HA 0.281 4.808 4.527 -0.000 0.000 0.350 62 F C 0.487 176.222 175.800 -0.108 0.000 1.114 62 F CA -0.258 57.678 58.000 -0.106 0.000 1.135 62 F CB 1.567 40.533 39.000 -0.057 0.000 1.120 62 F HN 0.090 nan 8.300 nan 0.000 0.495 63 S N 1.564 117.262 115.700 -0.002 0.000 2.618 63 S HA 0.957 5.427 4.470 -0.000 0.000 0.277 63 S C -0.680 173.845 174.600 -0.125 0.000 1.138 63 S CA -0.795 57.370 58.200 -0.057 0.000 0.844 63 S CB 1.867 65.014 63.200 -0.088 0.000 1.127 63 S HN 0.904 nan 8.310 nan 0.000 0.474 64 G N 0.030 108.768 108.800 -0.103 0.000 2.619 64 G HA2 0.759 4.719 3.960 -0.000 0.000 0.296 64 G HA3 0.759 4.719 3.960 -0.000 0.000 0.296 64 G C -0.780 174.106 174.900 -0.023 0.000 1.334 64 G CA -0.319 44.734 45.100 -0.079 0.000 0.934 64 G HN 1.615 nan 8.290 nan 0.000 0.476 65 S N -0.963 114.768 115.700 0.052 0.000 2.705 65 S HA 0.959 5.429 4.470 -0.000 0.000 0.280 65 S C 0.034 174.712 174.600 0.131 0.000 1.174 65 S CA 0.355 58.583 58.200 0.047 0.000 0.823 65 S CB 1.588 64.773 63.200 -0.025 0.000 1.162 65 S HN 2.748 nan 8.310 nan 0.000 0.487 66 G N -0.101 108.704 108.800 0.008 0.000 2.541 66 G HA2 0.448 4.408 3.960 -0.000 0.000 0.686 66 G HA3 0.448 4.408 3.960 -0.000 0.000 0.686 66 G C -0.471 174.274 174.900 -0.259 0.000 1.286 66 G CA 0.205 45.186 45.100 -0.199 0.000 0.894 66 G HN 2.557 nan 8.290 nan 0.000 0.575 67 S N -0.979 114.345 115.700 -0.626 0.000 2.614 67 S HA 0.934 5.404 4.470 -0.000 0.000 0.280 67 S C 0.888 175.228 174.600 -0.434 0.000 1.111 67 S CA 0.821 58.797 58.200 -0.374 0.000 0.847 67 S CB 1.181 64.344 63.200 -0.062 0.000 1.079 67 S HN 3.332 nan 8.310 nan 0.000 0.452 68 G N 1.826 110.534 108.800 -0.154 0.000 3.076 68 G HA2 -0.201 3.759 3.960 -0.000 0.000 0.256 68 G HA3 -0.201 3.759 3.960 -0.000 0.000 0.256 68 G C 0.844 175.728 174.900 -0.027 0.000 1.589 68 G CA 1.073 46.107 45.100 -0.109 0.000 1.044 68 G HN 2.288 nan 8.290 nan 0.000 0.563 69 T N -2.110 112.378 114.554 -0.109 0.000 2.959 69 T HA 0.414 4.764 4.350 -0.000 0.000 0.254 69 T C 0.020 174.703 174.700 -0.029 0.000 1.003 69 T CA 1.182 63.302 62.100 0.033 0.000 0.950 69 T CB 0.648 69.530 68.868 0.024 0.000 1.090 69 T HN 0.399 nan 8.240 nan 0.000 0.503 70 D N 1.186 121.387 120.400 -0.331 0.000 2.303 70 D HA 0.611 5.251 4.640 -0.000 0.000 0.236 70 D C -1.183 174.796 176.300 -0.534 0.000 1.068 70 D CA -0.350 53.504 54.000 -0.244 0.000 0.830 70 D CB 1.063 41.775 40.800 -0.146 0.000 1.109 70 D HN 0.252 nan 8.370 nan 0.000 0.496 71 F N 0.123 120.150 119.950 0.128 0.000 2.593 71 F HA 0.547 5.074 4.527 -0.000 0.000 0.320 71 F C 0.545 176.536 175.800 0.317 0.000 1.060 71 F CA -0.676 57.459 58.000 0.225 0.000 0.940 71 F CB 2.336 41.493 39.000 0.261 0.000 1.268 71 F HN -0.103 nan 8.300 nan 0.000 0.475 72 T N 3.130 117.959 114.554 0.459 0.000 2.991 72 T HA 0.379 4.729 4.350 -0.000 0.000 0.303 72 T C -1.349 173.212 174.700 -0.230 0.000 1.015 72 T CA -0.493 61.684 62.100 0.128 0.000 1.007 72 T CB 1.208 70.087 68.868 0.017 0.000 1.034 72 T HN 0.413 nan 8.240 nan 0.000 0.446 73 L N 3.300 124.040 121.223 -0.805 0.000 2.307 73 L HA 0.696 5.036 4.340 -0.000 0.000 0.282 73 L C -0.582 175.960 176.870 -0.546 0.000 1.051 73 L CA -0.219 53.972 54.840 -1.083 0.000 0.804 73 L CB 1.479 42.460 42.059 -1.796 0.000 1.197 73 L HN 0.648 nan 8.230 nan 0.000 0.431 74 T N 5.555 119.869 114.554 -0.401 0.000 2.928 74 T HA 0.508 4.858 4.350 -0.000 0.000 0.296 74 T C -0.393 174.124 174.700 -0.305 0.000 1.000 74 T CA -0.273 61.650 62.100 -0.294 0.000 0.989 74 T CB 1.488 70.229 68.868 -0.211 0.000 1.005 74 T HN 0.359 nan 8.240 nan 0.000 0.442 75 I N 2.918 123.275 120.570 -0.355 0.000 2.328 75 I HA 0.221 4.391 4.170 -0.000 0.000 0.287 75 I C 1.622 177.537 176.117 -0.336 0.000 1.012 75 I CA -0.492 60.525 61.300 -0.472 0.000 1.195 75 I CB 1.695 39.346 38.000 -0.582 0.000 1.350 75 I HN 0.769 nan 8.210 nan 0.000 0.464 76 S N 2.894 118.415 115.700 -0.299 0.000 2.368 76 S HA -0.065 4.405 4.470 -0.000 0.000 0.224 76 S C 1.016 175.505 174.600 -0.185 0.000 1.029 76 S CA 0.557 58.635 58.200 -0.204 0.000 0.988 76 S CB 0.050 63.151 63.200 -0.165 0.000 0.838 76 S HN 0.554 nan 8.310 nan 0.000 0.462 77 S N 0.803 116.373 115.700 -0.217 0.000 2.524 77 S HA 0.490 4.960 4.470 -0.000 0.000 0.227 77 S C -0.876 173.598 174.600 -0.209 0.000 1.304 77 S CA -0.806 57.291 58.200 -0.172 0.000 1.185 77 S CB 0.332 63.457 63.200 -0.126 0.000 1.104 77 S HN 0.446 nan 8.310 nan 0.000 0.475 78 L N 4.973 126.069 121.223 -0.212 0.000 2.584 78 L HA 0.263 4.603 4.340 -0.000 0.000 0.272 78 L C 0.200 176.944 176.870 -0.211 0.000 1.195 78 L CA 1.117 55.799 54.840 -0.264 0.000 0.920 78 L CB 0.365 42.267 42.059 -0.261 0.000 1.173 78 L HN 0.587 nan 8.230 nan 0.000 0.489 79 Q N 6.490 126.157 119.800 -0.222 0.000 2.193 79 Q HA 0.366 4.706 4.340 -0.000 0.000 0.246 79 Q C -1.654 174.268 176.000 -0.131 0.000 0.959 79 Q CA -2.214 53.517 55.803 -0.121 0.000 0.904 79 Q CB 0.587 29.285 28.738 -0.066 0.000 1.238 79 Q HN 0.373 nan 8.270 nan 0.000 0.469 80 P HA -0.141 nan 4.420 nan 0.000 0.220 80 P C 0.660 178.077 177.300 0.195 0.000 1.148 80 P CA 1.145 64.364 63.100 0.198 0.000 0.803 80 P CB 0.327 32.129 31.700 0.170 0.000 0.782 81 E N -0.799 119.457 120.200 0.093 0.000 2.476 81 E HA -0.064 4.286 4.350 -0.000 0.000 0.191 81 E C 0.116 176.777 176.600 0.102 0.000 1.064 81 E CA 0.572 57.042 56.400 0.116 0.000 0.866 81 E CB -0.534 29.228 29.700 0.104 0.000 0.952 81 E HN 0.210 nan 8.360 nan 0.000 0.492 82 D N 0.405 120.781 120.400 -0.039 0.000 2.349 82 D HA 0.083 4.723 4.640 -0.000 0.000 0.214 82 D C -0.487 175.791 176.300 -0.037 0.000 1.063 82 D CA -0.017 53.983 54.000 0.000 0.000 0.847 82 D CB -0.169 40.552 40.800 -0.132 0.000 0.933 82 D HN 0.118 nan 8.370 nan 0.000 0.513 83 F N 1.480 121.531 119.950 0.168 0.000 2.466 83 F HA 0.465 4.992 4.527 -0.000 0.000 0.363 83 F C 0.926 176.785 175.800 0.099 0.000 1.109 83 F CA -0.353 57.733 58.000 0.143 0.000 1.161 83 F CB 0.463 39.518 39.000 0.091 0.000 1.117 83 F HN -0.167 nan 8.300 nan 0.000 0.539 84 A N 1.709 124.659 122.820 0.217 0.000 2.483 84 A HA 0.760 5.080 4.320 -0.000 0.000 0.306 84 A C -0.937 176.602 177.584 -0.074 0.000 1.137 84 A CA -0.869 51.167 52.037 -0.003 0.000 0.626 84 A CB 0.687 19.567 19.000 -0.200 0.000 1.352 84 A HN 0.328 nan 8.150 nan 0.000 0.508 85 T N 0.937 115.371 114.554 -0.199 0.000 2.794 85 T HA 0.628 4.978 4.350 -0.000 0.000 0.280 85 T C -1.453 172.996 174.700 -0.418 0.000 0.987 85 T CA 0.318 62.294 62.100 -0.206 0.000 0.993 85 T CB 0.308 69.086 68.868 -0.148 0.000 0.939 85 T HN 0.338 nan 8.240 nan 0.000 0.449 86 Y N 1.598 121.863 120.300 -0.058 0.000 2.377 86 Y HA 0.541 5.091 4.550 -0.000 0.000 0.339 86 Y C -0.523 175.374 175.900 -0.006 0.000 1.011 86 Y CA -1.036 57.124 58.100 0.100 0.000 1.093 86 Y CB 1.127 39.721 38.460 0.224 0.000 1.201 86 Y HN 0.574 nan 8.280 nan 0.000 0.455 87 Y N 1.814 122.405 120.300 0.485 0.000 2.393 87 Y HA 0.505 5.055 4.550 -0.000 0.000 0.341 87 Y C 0.251 176.342 175.900 0.318 0.000 0.988 87 Y CA -1.362 56.962 58.100 0.373 0.000 1.078 87 Y CB 1.306 39.951 38.460 0.308 0.000 1.203 87 Y HN 0.790 nan 8.280 nan 0.000 0.453 88 c N 2.234 120.865 118.600 0.052 0.000 2.362 88 c HA 0.809 5.379 4.570 -0.000 0.000 0.363 88 c C -0.512 173.436 174.090 -0.236 0.000 1.220 88 c CA -0.466 55.488 56.329 -0.625 0.000 2.379 88 c CB 1.247 42.940 42.510 -1.362 0.000 2.351 88 c HN 0.906 nan 8.230 nan 0.000 0.582 89 Q N 1.091 120.653 119.800 -0.397 0.000 2.320 89 Q HA 0.271 4.611 4.340 -0.000 0.000 0.272 89 Q C -1.690 174.067 176.000 -0.404 0.000 1.023 89 Q CA -0.183 55.377 55.803 -0.404 0.000 0.855 89 Q CB 2.010 30.510 28.738 -0.395 0.000 1.367 89 Q HN 0.930 nan 8.270 nan 0.000 0.406 90 Q N 1.969 121.547 119.800 -0.371 0.000 2.303 90 Q HA 0.325 4.665 4.340 -0.000 0.000 0.257 90 Q C -0.998 174.885 176.000 -0.194 0.000 0.941 90 Q CA 0.122 55.766 55.803 -0.265 0.000 0.931 90 Q CB 1.125 29.749 28.738 -0.191 0.000 1.215 90 Q HN 0.706 nan 8.270 nan 0.000 0.437 91 S N 3.623 119.259 115.700 -0.106 0.000 2.809 91 S HA 0.104 4.574 4.470 -0.000 0.000 0.248 91 S C 0.416 175.035 174.600 0.032 0.000 1.071 91 S CA -0.485 57.682 58.200 -0.055 0.000 1.059 91 S CB -0.156 63.011 63.200 -0.054 0.000 0.923 91 S HN 0.652 nan 8.310 nan 0.000 0.516 92 Y N 3.619 123.873 120.300 -0.076 0.000 2.269 92 Y HA 0.145 4.695 4.550 -0.000 0.000 0.294 92 Y C 1.054 176.935 175.900 -0.032 0.000 1.120 92 Y CA 1.426 59.502 58.100 -0.039 0.000 1.159 92 Y CB -0.025 38.420 38.460 -0.024 0.000 1.024 92 Y HN 0.460 nan 8.280 nan 0.000 0.532 93 T N -2.686 111.862 114.554 -0.010 0.000 2.831 93 T HA 0.424 4.774 4.350 -0.000 0.000 0.287 93 T C -0.323 174.348 174.700 -0.050 0.000 1.070 93 T CA -0.490 61.566 62.100 -0.072 0.000 1.010 93 T CB 1.524 70.374 68.868 -0.031 0.000 1.264 93 T HN 0.096 nan 8.240 nan 0.000 0.532 94 T N 1.159 115.682 114.554 -0.051 0.000 2.859 94 T HA 0.664 5.014 4.350 -0.000 0.000 0.281 94 T C -2.561 172.122 174.700 -0.029 0.000 1.005 94 T CA -1.539 60.535 62.100 -0.043 0.000 1.025 94 T CB 0.536 69.378 68.868 -0.043 0.000 0.977 94 T HN 0.626 nan 8.240 nan 0.000 0.458 95 P HA 0.407 nan 4.420 nan 0.000 0.277 95 P C -2.805 174.462 177.300 -0.055 0.000 1.240 95 P CA -1.836 61.246 63.100 -0.031 0.000 0.798 95 P CB -0.074 31.617 31.700 -0.015 0.000 0.979 96 P HA 0.082 nan 4.420 nan 0.000 0.271 96 P C -0.424 176.757 177.300 -0.198 0.000 1.220 96 P CA 0.284 63.279 63.100 -0.175 0.000 0.768 96 P CB 0.306 31.885 31.700 -0.202 0.000 0.848 97 T N 0.382 114.774 114.554 -0.269 0.000 2.863 97 T HA 0.676 5.026 4.350 -0.000 0.000 0.285 97 T C -0.511 173.979 174.700 -0.351 0.000 1.009 97 T CA -0.599 61.395 62.100 -0.178 0.000 0.989 97 T CB 0.801 69.632 68.868 -0.062 0.000 1.004 97 T HN 0.070 nan 8.240 nan 0.000 0.455 98 F N 0.622 120.535 119.950 -0.061 0.000 2.470 98 F HA 0.674 5.201 4.527 -0.000 0.000 0.329 98 F C 1.321 177.131 175.800 0.018 0.000 1.072 98 F CA -0.604 57.370 58.000 -0.043 0.000 0.989 98 F CB 1.405 40.350 39.000 -0.092 0.000 1.193 98 F HN 0.985 nan 8.300 nan 0.000 0.481 99 G N 0.741 109.681 108.800 0.233 0.000 2.667 99 G HA2 0.156 4.116 3.960 -0.000 0.000 0.250 99 G HA3 0.156 4.116 3.960 -0.000 0.000 0.250 99 G C 0.573 175.663 174.900 0.316 0.000 1.212 99 G CA -0.450 44.773 45.100 0.205 0.000 0.874 99 G HN 0.701 nan 8.290 nan 0.000 0.561 100 Q N 0.037 119.967 119.800 0.216 0.000 2.472 100 Q HA 0.205 4.545 4.340 -0.000 0.000 0.208 100 Q C 0.841 176.949 176.000 0.180 0.000 0.958 100 Q CA 0.983 56.910 55.803 0.208 0.000 0.932 100 Q CB -0.380 28.434 28.738 0.126 0.000 1.007 100 Q HN 1.855 nan 8.270 nan 0.000 0.508 101 G N 0.128 108.948 108.800 0.034 0.000 2.719 101 G HA2 -0.133 3.827 3.960 -0.000 0.000 0.686 101 G HA3 -0.133 3.827 3.960 -0.000 0.000 0.686 101 G C -0.943 173.877 174.900 -0.133 0.000 1.201 101 G CA -0.255 44.587 45.100 -0.430 0.000 0.768 101 G HN 0.187 nan 8.290 nan 0.000 0.629 102 T N 2.373 116.871 114.554 -0.094 0.000 2.847 102 T HA 0.472 4.822 4.350 -0.000 0.000 0.291 102 T C 0.198 174.950 174.700 0.087 0.000 0.998 102 T CA -0.606 61.528 62.100 0.057 0.000 0.967 102 T CB 1.451 70.411 68.868 0.153 0.000 0.954 102 T HN 0.670 nan 8.240 nan 0.000 0.441 103 K N 3.419 123.867 120.400 0.081 0.000 2.276 103 K HA 0.456 4.776 4.320 -0.000 0.000 0.285 103 K C -0.636 176.077 176.600 0.189 0.000 1.062 103 K CA -0.440 55.918 56.287 0.118 0.000 0.918 103 K CB 0.568 33.126 32.500 0.097 0.000 1.055 103 K HN 0.329 nan 8.250 nan 0.000 0.477 104 V N 5.349 125.423 119.914 0.267 0.000 2.364 104 V HA 0.210 4.330 4.120 -0.000 0.000 0.272 104 V C -0.136 176.214 176.094 0.427 0.000 1.036 104 V CA -0.445 62.050 62.300 0.325 0.000 0.880 104 V CB 0.997 33.034 31.823 0.356 0.000 0.991 104 V HN 0.821 nan 8.190 nan 0.000 0.460 105 E N 4.039 124.464 120.200 0.374 0.000 2.299 105 E HA 0.609 4.959 4.350 -0.000 0.000 0.260 105 E C -1.069 175.624 176.600 0.155 0.000 0.944 105 E CA -1.101 55.458 56.400 0.265 0.000 0.815 105 E CB 2.635 32.481 29.700 0.243 0.000 1.252 105 E HN 0.491 nan 8.360 nan 0.000 0.418 106 I N 1.709 122.155 120.570 -0.207 0.000 2.352 106 I HA 0.153 4.323 4.170 -0.000 0.000 0.290 106 I C 0.371 176.417 176.117 -0.117 0.000 1.036 106 I CA -0.284 60.780 61.300 -0.394 0.000 1.336 106 I CB 0.437 38.017 38.000 -0.701 0.000 1.407 106 I HN 0.244 nan 8.210 nan 0.000 0.497 107 K N 6.516 126.901 120.400 -0.025 0.000 2.295 107 K HA 0.442 4.762 4.320 -0.000 0.000 0.270 107 K C -0.301 176.152 176.600 -0.245 0.000 1.011 107 K CA -0.226 56.043 56.287 -0.030 0.000 0.953 107 K CB 0.731 33.267 32.500 0.061 0.000 0.956 107 K HN 0.565 nan 8.250 nan 0.000 0.477 108 R N 1.078 121.336 120.500 -0.404 0.000 2.687 108 R HA 0.118 4.458 4.340 -0.000 0.000 0.265 108 R C -1.246 174.848 176.300 -0.344 0.000 1.048 108 R CA -0.543 55.241 56.100 -0.526 0.000 0.884 108 R CB 1.341 31.028 30.300 -1.022 0.000 1.258 108 R HN 0.939 nan 8.270 nan 0.000 0.469 109 T N -0.608 113.848 114.554 -0.164 0.000 2.868 109 T HA 0.270 4.620 4.350 -0.000 0.000 0.292 109 T C 0.647 175.412 174.700 0.109 0.000 1.028 109 T CA -0.710 61.389 62.100 -0.001 0.000 1.059 109 T CB 0.989 69.862 68.868 0.008 0.000 0.991 109 T HN 0.229 nan 8.240 nan 0.000 0.531 110 V N 1.476 121.511 119.914 0.202 0.000 2.720 110 V HA 0.392 4.512 4.120 -0.000 0.000 0.307 110 V C 0.722 176.967 176.094 0.252 0.000 1.071 110 V CA 0.251 62.728 62.300 0.294 0.000 1.199 110 V CB -0.268 31.676 31.823 0.203 0.000 0.900 110 V HN 1.232 nan 8.190 nan 0.000 0.494 111 A N 4.692 127.719 122.820 0.345 0.000 2.385 111 A HA 0.808 5.128 4.320 -0.000 0.000 0.290 111 A C 0.026 177.757 177.584 0.245 0.000 1.094 111 A CA -0.154 52.029 52.037 0.245 0.000 0.729 111 A CB 1.147 20.265 19.000 0.195 0.000 1.194 111 A HN 1.364 nan 8.150 nan 0.000 0.442 112 A N 4.149 127.058 122.820 0.149 0.000 2.445 112 A HA 0.647 4.967 4.320 -0.000 0.000 0.242 112 A C -2.249 175.310 177.584 -0.042 0.000 1.075 112 A CA -0.966 51.089 52.037 0.030 0.000 0.777 112 A CB -0.397 18.634 19.000 0.051 0.000 1.013 112 A HN 0.578 nan 8.150 nan 0.000 0.493 113 P HA 0.241 nan 4.420 nan 0.000 0.278 113 P C -0.650 176.604 177.300 -0.076 0.000 1.238 113 P CA -0.280 62.773 63.100 -0.078 0.000 0.794 113 P CB 1.049 32.568 31.700 -0.302 0.000 0.955 114 S N 1.188 116.880 115.700 -0.013 0.000 2.430 114 S HA 0.396 4.866 4.470 -0.000 0.000 0.289 114 S C 0.237 174.674 174.600 -0.271 0.000 1.143 114 S CA -0.733 57.386 58.200 -0.135 0.000 1.067 114 S CB 0.227 63.418 63.200 -0.015 0.000 0.964 114 S HN 0.226 nan 8.310 nan 0.000 0.485 115 V N 3.818 123.447 119.914 -0.476 0.000 2.472 115 V HA 0.594 4.714 4.120 -0.000 0.000 0.290 115 V C -0.722 174.955 176.094 -0.696 0.000 1.037 115 V CA -0.624 61.438 62.300 -0.395 0.000 0.908 115 V CB 0.414 32.080 31.823 -0.262 0.000 0.985 115 V HN 0.827 nan 8.190 nan 0.000 0.454 116 F N 3.825 123.744 119.950 -0.053 0.000 2.565 116 F HA 0.656 5.183 4.527 -0.000 0.000 0.313 116 F C -0.220 175.478 175.800 -0.171 0.000 1.091 116 F CA -0.577 57.329 58.000 -0.157 0.000 0.915 116 F CB 1.952 40.838 39.000 -0.191 0.000 1.208 116 F HN 0.316 nan 8.300 nan 0.000 0.453 117 I N 2.569 123.089 120.570 -0.083 0.000 2.530 117 I HA 0.570 4.740 4.170 -0.000 0.000 0.297 117 I C -1.695 174.293 176.117 -0.214 0.000 1.011 117 I CA -0.750 60.569 61.300 0.031 0.000 1.107 117 I CB 1.459 39.584 38.000 0.208 0.000 1.285 117 I HN 0.457 nan 8.210 nan 0.000 0.436 118 F N 7.678 127.765 119.950 0.228 0.000 2.499 118 F HA 0.499 5.026 4.527 -0.000 0.000 0.333 118 F C -2.130 173.660 175.800 -0.016 0.000 1.138 118 F CA -2.109 55.931 58.000 0.067 0.000 0.945 118 F CB 1.362 40.393 39.000 0.052 0.000 1.181 118 F HN 0.255 nan 8.300 nan 0.000 0.435 119 P HA 0.173 nan 4.420 nan 0.000 0.272 119 P C -2.667 174.536 177.300 -0.162 0.000 1.230 119 P CA -1.427 61.418 63.100 -0.426 0.000 0.788 119 P CB 0.057 31.209 31.700 -0.914 0.000 0.949 120 P HA 0.042 nan 4.420 nan 0.000 0.268 120 P C -0.059 177.140 177.300 -0.169 0.000 1.204 120 P CA 0.300 63.257 63.100 -0.238 0.000 0.768 120 P CB 0.016 31.425 31.700 -0.485 0.000 0.842 121 S N 1.442 117.069 115.700 -0.122 0.000 2.568 121 S HA 0.008 4.478 4.470 -0.000 0.000 0.282 121 S C 0.718 175.275 174.600 -0.072 0.000 1.338 121 S CA -0.287 57.863 58.200 -0.083 0.000 1.045 121 S CB 0.308 63.465 63.200 -0.071 0.000 0.873 121 S HN 0.401 nan 8.310 nan 0.000 0.516 122 D N 0.913 121.287 120.400 -0.044 0.000 2.178 122 D HA -0.105 4.535 4.640 -0.000 0.000 0.201 122 D C 1.837 178.121 176.300 -0.026 0.000 0.980 122 D CA 1.161 55.147 54.000 -0.023 0.000 0.842 122 D CB 0.023 40.817 40.800 -0.010 0.000 0.948 122 D HN 0.767 nan 8.370 nan 0.000 0.472 123 E N 0.236 120.417 120.200 -0.033 0.000 2.051 123 E HA -0.256 4.094 4.350 -0.000 0.000 0.192 123 E C 1.990 178.566 176.600 -0.039 0.000 0.991 123 E CA 0.890 57.271 56.400 -0.032 0.000 0.799 123 E CB 0.058 29.738 29.700 -0.035 0.000 0.748 123 E HN 0.327 nan 8.360 nan 0.000 0.449 124 Q N -0.054 119.712 119.800 -0.056 0.000 2.046 124 Q HA -0.171 4.169 4.340 -0.000 0.000 0.200 124 Q C 2.252 178.213 176.000 -0.064 0.000 0.975 124 Q CA 0.795 56.557 55.803 -0.068 0.000 0.836 124 Q CB 0.047 28.727 28.738 -0.096 0.000 0.896 124 Q HN 0.204 nan 8.270 nan 0.000 0.428 125 L N 1.491 122.673 121.223 -0.068 0.000 2.081 125 L HA -0.206 4.134 4.340 -0.000 0.000 0.212 125 L C 2.100 178.961 176.870 -0.014 0.000 1.080 125 L CA 1.746 56.559 54.840 -0.046 0.000 0.754 125 L CB -0.686 41.362 42.059 -0.019 0.000 0.893 125 L HN 0.174 nan 8.230 nan 0.000 0.433 126 K N -0.787 119.605 120.400 -0.013 0.000 2.211 126 K HA -0.146 4.174 4.320 -0.000 0.000 0.204 126 K C 1.959 178.555 176.600 -0.007 0.000 1.047 126 K CA 1.577 57.860 56.287 -0.005 0.000 0.935 126 K CB -0.111 32.384 32.500 -0.008 0.000 0.728 126 K HN 0.507 nan 8.250 nan 0.000 0.452 127 S N -1.509 114.182 115.700 -0.016 0.000 2.548 127 S HA 0.134 4.604 4.470 -0.000 0.000 0.215 127 S C 1.292 175.885 174.600 -0.013 0.000 0.976 127 S CA 0.484 58.675 58.200 -0.016 0.000 0.908 127 S CB 0.776 63.963 63.200 -0.023 0.000 0.781 127 S HN 0.407 nan 8.310 nan 0.000 0.519 128 G N 0.627 109.421 108.800 -0.011 0.000 2.184 128 G HA2 -0.161 3.799 3.960 -0.000 0.000 0.206 128 G HA3 -0.161 3.799 3.960 -0.000 0.000 0.206 128 G C 0.133 175.028 174.900 -0.009 0.000 0.995 128 G CA 0.023 45.122 45.100 -0.002 0.000 0.651 128 G HN 1.082 nan 8.290 nan 0.000 0.511 129 T N -1.388 113.145 114.554 -0.034 0.000 2.924 129 T HA 0.878 5.228 4.350 -0.000 0.000 0.291 129 T C -0.312 174.319 174.700 -0.115 0.000 1.045 129 T CA 0.036 62.103 62.100 -0.055 0.000 1.015 129 T CB 2.515 71.352 68.868 -0.051 0.000 1.103 129 T HN 1.712 nan 8.240 nan 0.000 0.496 130 A N 1.077 123.800 122.820 -0.161 0.000 2.353 130 A HA 0.716 5.036 4.320 -0.000 0.000 0.299 130 A C -0.286 177.148 177.584 -0.251 0.000 1.089 130 A CA -0.780 51.069 52.037 -0.314 0.000 0.736 130 A CB 1.344 19.980 19.000 -0.607 0.000 1.195 130 A HN 0.681 nan 8.150 nan 0.000 0.447 131 S N 1.459 117.024 115.700 -0.224 0.000 2.520 131 S HA 0.477 4.947 4.470 -0.000 0.000 0.324 131 S C -0.288 174.231 174.600 -0.135 0.000 1.069 131 S CA -0.385 57.717 58.200 -0.163 0.000 1.121 131 S CB 0.910 64.046 63.200 -0.107 0.000 0.971 131 S HN 0.611 nan 8.310 nan 0.000 0.463 132 V N 4.476 124.303 119.914 -0.144 0.000 2.407 132 V HA 0.461 4.581 4.120 -0.000 0.000 0.278 132 V C -0.032 176.154 176.094 0.153 0.000 1.037 132 V CA -0.644 61.669 62.300 0.022 0.000 0.900 132 V CB 1.281 33.136 31.823 0.053 0.000 0.983 132 V HN 0.579 nan 8.190 nan 0.000 0.459 133 V N 4.045 124.193 119.914 0.390 0.000 2.459 133 V HA 0.395 4.515 4.120 -0.000 0.000 0.295 133 V C -0.069 176.428 176.094 0.670 0.000 1.029 133 V CA -0.480 62.111 62.300 0.484 0.000 0.874 133 V CB 1.714 33.712 31.823 0.293 0.000 0.985 133 V HN 1.020 nan 8.190 nan 0.000 0.438 134 c N 6.763 125.733 118.600 0.618 0.000 2.382 134 c HA 0.700 5.270 4.570 -0.000 0.000 0.327 134 c C -0.465 173.804 174.090 0.298 0.000 1.250 134 c CA -0.535 55.994 56.329 0.334 0.000 1.707 134 c CB 0.439 42.914 42.510 -0.058 0.000 2.272 134 c HN 0.916 nan 8.230 nan 0.000 0.506 135 L N 6.289 127.697 121.223 0.308 0.000 2.356 135 L HA 0.647 4.987 4.340 -0.000 0.000 0.277 135 L C -1.536 175.484 176.870 0.250 0.000 0.996 135 L CA -0.515 54.525 54.840 0.335 0.000 0.822 135 L CB 1.593 43.951 42.059 0.498 0.000 1.256 135 L HN 0.620 nan 8.230 nan 0.000 0.413 136 L N 4.869 126.221 121.223 0.215 0.000 2.280 136 L HA 0.406 4.746 4.340 -0.000 0.000 0.287 136 L C -0.203 176.891 176.870 0.374 0.000 1.023 136 L CA -0.078 54.864 54.840 0.170 0.000 0.819 136 L CB 1.236 43.257 42.059 -0.062 0.000 1.212 136 L HN 0.530 nan 8.230 nan 0.000 0.420 137 N N 2.471 121.375 118.700 0.340 0.000 2.424 137 N HA 0.351 5.091 4.740 -0.000 0.000 0.271 137 N C -0.645 175.034 175.510 0.280 0.000 0.985 137 N CA -0.316 52.926 53.050 0.319 0.000 0.921 137 N CB 0.472 39.170 38.487 0.352 0.000 1.149 137 N HN 0.473 nan 8.380 nan 0.000 0.492 138 N N 1.690 120.506 118.700 0.192 0.000 2.641 138 N HA -0.212 4.528 4.740 -0.000 0.000 0.267 138 N C -1.569 174.028 175.510 0.144 0.000 1.087 138 N CA 1.126 54.228 53.050 0.087 0.000 0.731 138 N CB -1.302 37.228 38.487 0.071 0.000 0.886 138 N HN 0.488 nan 8.380 nan 0.000 0.547 139 F N -1.482 118.516 119.950 0.081 0.000 2.594 139 F HA 0.856 5.383 4.527 -0.000 0.000 0.335 139 F C -0.332 175.644 175.800 0.293 0.000 1.058 139 F CA -1.433 56.596 58.000 0.048 0.000 0.981 139 F CB 1.323 40.175 39.000 -0.247 0.000 1.289 139 F HN 0.058 nan 8.300 nan 0.000 0.490 140 Y N 1.314 121.847 120.300 0.388 0.000 2.436 140 Y HA 0.557 5.107 4.550 -0.000 0.000 0.327 140 Y C -3.107 173.100 175.900 0.511 0.000 1.138 140 Y CA -2.277 56.067 58.100 0.407 0.000 1.042 140 Y CB 2.486 41.063 38.460 0.195 0.000 1.302 140 Y HN 0.456 nan 8.280 nan 0.000 0.439 141 P HA 0.321 nan 4.420 nan 0.000 0.284 141 P C -0.033 177.226 177.300 -0.068 0.000 1.292 141 P CA -0.410 62.287 63.100 -0.671 0.000 0.800 141 P CB 1.011 32.333 31.700 -0.630 0.000 1.188 142 R N 0.927 121.182 120.500 -0.409 0.000 2.117 142 R HA -0.158 4.182 4.340 -0.000 0.000 0.243 142 R C 0.387 176.677 176.300 -0.017 0.000 1.143 142 R CA 1.653 57.392 56.100 -0.600 0.000 0.968 142 R CB -1.150 28.547 30.300 -1.005 0.000 0.863 142 R HN 0.447 nan 8.270 nan 0.000 0.444 143 E N 1.006 121.172 120.200 -0.056 0.000 2.406 143 E HA 0.304 4.654 4.350 -0.000 0.000 0.258 143 E C -0.752 175.869 176.600 0.034 0.000 1.043 143 E CA 0.585 56.968 56.400 -0.028 0.000 0.929 143 E CB 0.620 30.270 29.700 -0.083 0.000 0.969 143 E HN 0.418 nan 8.360 nan 0.000 0.462 144 A N 3.076 125.908 122.820 0.020 0.000 2.520 144 A HA 0.550 4.870 4.320 -0.000 0.000 0.298 144 A C -0.938 176.607 177.584 -0.064 0.000 1.051 144 A CA -0.983 51.028 52.037 -0.044 0.000 0.690 144 A CB 1.547 20.401 19.000 -0.243 0.000 1.281 144 A HN 0.316 nan 8.150 nan 0.000 0.402 145 K N 1.210 121.561 120.400 -0.080 0.000 2.425 145 K HA 0.600 4.920 4.320 -0.000 0.000 0.259 145 K C -1.116 175.423 176.600 -0.103 0.000 0.978 145 K CA -0.130 56.115 56.287 -0.070 0.000 0.883 145 K CB 1.341 33.806 32.500 -0.057 0.000 1.110 145 K HN 0.505 nan 8.250 nan 0.000 0.436 146 V N 3.498 123.351 119.914 -0.102 0.000 2.547 146 V HA 0.509 4.629 4.120 -0.000 0.000 0.299 146 V C -0.357 175.646 176.094 -0.151 0.000 1.040 146 V CA -0.822 61.379 62.300 -0.165 0.000 0.913 146 V CB 1.684 33.399 31.823 -0.179 0.000 0.992 146 V HN 0.658 nan 8.190 nan 0.000 0.449 147 Q N 1.752 121.406 119.800 -0.244 0.000 2.315 147 Q HA 0.417 4.757 4.340 -0.000 0.000 0.273 147 Q C -1.957 173.901 176.000 -0.237 0.000 1.053 147 Q CA -0.493 55.221 55.803 -0.148 0.000 0.817 147 Q CB 2.711 31.401 28.738 -0.081 0.000 1.326 147 Q HN 0.757 nan 8.270 nan 0.000 0.423 148 W N 2.900 124.197 121.300 -0.005 0.000 2.390 148 W HA 0.445 5.105 4.660 -0.000 0.000 0.312 148 W C -0.138 176.356 176.519 -0.041 0.000 1.123 148 W CA -0.462 56.881 57.345 -0.004 0.000 1.202 148 W CB 1.141 30.614 29.460 0.021 0.000 1.251 148 W HN 0.082 nan 8.180 nan 0.000 0.511 149 K N 3.204 123.704 120.400 0.167 0.000 2.345 149 K HA 0.605 4.925 4.320 -0.000 0.000 0.255 149 K C -1.354 175.225 176.600 -0.035 0.000 0.934 149 K CA -1.086 55.219 56.287 0.031 0.000 0.801 149 K CB 2.480 34.963 32.500 -0.028 0.000 1.137 149 K HN 0.208 nan 8.250 nan 0.000 0.424 150 V N 2.997 122.813 119.914 -0.162 0.000 2.398 150 V HA 0.097 4.217 4.120 -0.000 0.000 0.282 150 V C -0.459 175.419 176.094 -0.360 0.000 1.014 150 V CA -0.673 61.380 62.300 -0.411 0.000 0.838 150 V CB 0.972 32.463 31.823 -0.553 0.000 1.018 150 V HN 0.829 nan 8.190 nan 0.000 0.432 151 D N 3.788 124.018 120.400 -0.285 0.000 2.870 151 D HA -0.192 4.448 4.640 -0.000 0.000 0.228 151 D C 0.932 177.170 176.300 -0.103 0.000 1.147 151 D CA 1.350 55.261 54.000 -0.149 0.000 0.757 151 D CB -0.901 39.862 40.800 -0.061 0.000 1.091 151 D HN 0.791 nan 8.370 nan 0.000 0.429 152 N N -2.736 115.900 118.700 -0.105 0.000 2.979 152 N HA -0.190 4.550 4.740 -0.000 0.000 0.234 152 N C -0.117 175.357 175.510 -0.060 0.000 0.938 152 N CA 1.227 54.236 53.050 -0.069 0.000 0.961 152 N CB -1.217 37.240 38.487 -0.051 0.000 1.089 152 N HN 0.583 nan 8.380 nan 0.000 0.576 153 A N 0.788 123.559 122.820 -0.081 0.000 2.289 153 A HA 0.498 4.818 4.320 -0.000 0.000 0.298 153 A C 0.579 178.136 177.584 -0.044 0.000 1.208 153 A CA -0.400 51.599 52.037 -0.064 0.000 0.845 153 A CB 0.533 19.483 19.000 -0.085 0.000 1.125 153 A HN 0.284 nan 8.150 nan 0.000 0.517 154 L N 3.205 124.417 121.223 -0.019 0.000 2.530 154 L HA 0.064 4.404 4.340 -0.000 0.000 0.273 154 L C -0.154 176.725 176.870 0.016 0.000 1.141 154 L CA -0.052 54.793 54.840 0.007 0.000 0.905 154 L CB 0.415 42.477 42.059 0.006 0.000 1.202 154 L HN 0.719 nan 8.230 nan 0.000 0.473 155 Q N 2.858 122.686 119.800 0.047 0.000 2.299 155 Q HA 0.313 4.653 4.340 -0.000 0.000 0.246 155 Q C -0.593 175.441 176.000 0.057 0.000 0.935 155 Q CA 0.038 55.866 55.803 0.042 0.000 0.887 155 Q CB 1.785 30.555 28.738 0.053 0.000 1.223 155 Q HN 0.582 nan 8.270 nan 0.000 0.439 156 S N -0.671 115.049 115.700 0.033 0.000 2.571 156 S HA 0.544 5.014 4.470 -0.000 0.000 0.284 156 S C 0.172 174.787 174.600 0.025 0.000 1.128 156 S CA 0.213 58.434 58.200 0.035 0.000 0.970 156 S CB 0.960 64.175 63.200 0.025 0.000 1.039 156 S HN 0.835 nan 8.310 nan 0.000 0.485 157 G N 3.663 112.483 108.800 0.032 0.000 2.203 157 G HA2 -0.261 3.699 3.960 -0.000 0.000 0.263 157 G HA3 -0.261 3.699 3.960 -0.000 0.000 0.263 157 G C 0.125 175.031 174.900 0.009 0.000 1.012 157 G CA 0.728 45.842 45.100 0.023 0.000 0.749 157 G HN 0.984 nan 8.290 nan 0.000 0.512 158 N N -0.579 118.120 118.700 -0.003 0.000 2.299 158 N HA 0.318 5.058 4.740 -0.000 0.000 0.246 158 N C 0.192 175.658 175.510 -0.073 0.000 1.254 158 N CA 0.549 53.578 53.050 -0.036 0.000 0.879 158 N CB 0.363 38.822 38.487 -0.047 0.000 1.214 158 N HN 0.822 nan 8.380 nan 0.000 0.510 159 S N -0.577 115.111 115.700 -0.021 0.000 2.599 159 S HA 0.633 5.103 4.470 -0.000 0.000 0.294 159 S C -0.991 173.645 174.600 0.060 0.000 1.094 159 S CA -0.466 57.737 58.200 0.005 0.000 0.931 159 S CB 2.582 65.857 63.200 0.125 0.000 1.093 159 S HN 0.173 nan 8.310 nan 0.000 0.488 160 Q N 0.598 120.448 119.800 0.084 0.000 2.315 160 Q HA 0.442 4.782 4.340 -0.000 0.000 0.273 160 Q C -1.607 174.463 176.000 0.117 0.000 1.053 160 Q CA -0.471 55.381 55.803 0.081 0.000 0.817 160 Q CB 2.461 31.228 28.738 0.049 0.000 1.326 160 Q HN 0.802 nan 8.270 nan 0.000 0.423 161 E N 0.587 120.850 120.200 0.106 0.000 2.195 161 E HA 0.552 4.902 4.350 -0.000 0.000 0.271 161 E C -1.368 175.289 176.600 0.095 0.000 0.923 161 E CA -0.475 55.995 56.400 0.116 0.000 0.790 161 E CB 2.252 32.019 29.700 0.111 0.000 1.155 161 E HN 0.276 nan 8.360 nan 0.000 0.402 162 S N 1.613 117.376 115.700 0.105 0.000 2.521 162 S HA 0.566 5.036 4.470 -0.000 0.000 0.295 162 S C -1.189 173.478 174.600 0.111 0.000 1.098 162 S CA -0.632 57.623 58.200 0.091 0.000 0.999 162 S CB 1.056 64.302 63.200 0.078 0.000 1.034 162 S HN 0.249 nan 8.310 nan 0.000 0.483 163 V N 3.185 123.159 119.914 0.100 0.000 2.680 163 V HA 0.522 4.642 4.120 -0.000 0.000 0.309 163 V C 0.572 176.731 176.094 0.108 0.000 1.052 163 V CA -0.847 61.524 62.300 0.117 0.000 0.908 163 V CB 1.782 33.665 31.823 0.100 0.000 1.001 163 V HN 0.841 nan 8.190 nan 0.000 0.431 164 T N 2.990 117.616 114.554 0.120 0.000 2.899 164 T HA 0.229 4.579 4.350 -0.000 0.000 0.295 164 T C 0.094 174.879 174.700 0.142 0.000 1.033 164 T CA -0.268 61.890 62.100 0.097 0.000 1.084 164 T CB 0.506 69.412 68.868 0.063 0.000 0.979 164 T HN 0.704 nan 8.240 nan 0.000 0.532 165 E N 2.163 122.412 120.200 0.080 0.000 2.349 165 E HA 0.116 4.466 4.350 -0.000 0.000 0.262 165 E C 0.235 176.789 176.600 -0.076 0.000 1.088 165 E CA -0.297 56.142 56.400 0.066 0.000 0.899 165 E CB 0.498 30.221 29.700 0.038 0.000 1.044 165 E HN 0.570 nan 8.360 nan 0.000 0.420 166 Q N 1.243 120.916 119.800 -0.211 0.000 2.308 166 Q HA -0.112 4.228 4.340 -0.000 0.000 0.313 166 Q C -0.354 175.489 176.000 -0.261 0.000 1.075 166 Q CA 0.568 56.103 55.803 -0.448 0.000 0.995 166 Q CB 0.162 28.645 28.738 -0.425 0.000 1.107 166 Q HN 0.334 nan 8.270 nan 0.000 0.380 167 D N 0.694 120.938 120.400 -0.260 0.000 2.488 167 D HA -0.063 4.577 4.640 -0.000 0.000 0.238 167 D C 1.019 177.231 176.300 -0.146 0.000 1.138 167 D CA 0.544 54.449 54.000 -0.160 0.000 0.873 167 D CB 0.846 41.564 40.800 -0.136 0.000 1.183 167 D HN 0.499 nan 8.370 nan 0.000 0.458 168 S N 3.669 119.309 115.700 -0.100 0.000 2.402 168 S HA -0.162 4.308 4.470 -0.000 0.000 0.229 168 S C 1.702 176.252 174.600 -0.084 0.000 1.021 168 S CA 0.569 58.718 58.200 -0.086 0.000 0.974 168 S CB -0.109 63.059 63.200 -0.053 0.000 0.800 168 S HN 0.479 nan 8.310 nan 0.000 0.484 169 K N 1.406 121.760 120.400 -0.076 0.000 2.137 169 K HA -0.050 4.270 4.320 -0.000 0.000 0.202 169 K C 0.613 177.164 176.600 -0.082 0.000 1.052 169 K CA 1.681 57.929 56.287 -0.065 0.000 0.961 169 K CB -0.064 32.408 32.500 -0.047 0.000 0.741 169 K HN 0.700 nan 8.250 nan 0.000 0.452 170 D N -2.452 117.886 120.400 -0.103 0.000 2.562 170 D HA 0.076 4.716 4.640 -0.000 0.000 0.246 170 D C -0.257 175.941 176.300 -0.169 0.000 1.347 170 D CA -0.031 53.900 54.000 -0.115 0.000 0.800 170 D CB 0.359 41.112 40.800 -0.079 0.000 1.111 170 D HN -0.082 nan 8.370 nan 0.000 0.508 171 S N -0.805 114.769 115.700 -0.211 0.000 3.380 171 S HA -0.202 4.268 4.470 -0.000 0.000 0.300 171 S C 0.720 175.115 174.600 -0.342 0.000 1.255 171 S CA 1.304 59.325 58.200 -0.297 0.000 0.963 171 S CB -2.560 60.444 63.200 -0.328 0.000 1.106 171 S HN 0.879 nan 8.310 nan 0.000 0.629 172 T N -1.244 113.145 114.554 -0.276 0.000 2.862 172 T HA 0.709 5.059 4.350 -0.000 0.000 0.276 172 T C -0.149 174.254 174.700 -0.496 0.000 0.974 172 T CA -0.600 61.347 62.100 -0.255 0.000 0.966 172 T CB 0.785 69.597 68.868 -0.093 0.000 1.072 172 T HN 0.184 nan 8.240 nan 0.000 0.538 173 Y N -0.740 119.334 120.300 -0.377 0.000 2.528 173 Y HA 0.634 5.184 4.550 -0.000 0.000 0.335 173 Y C 0.548 176.058 175.900 -0.649 0.000 1.093 173 Y CA -0.899 56.876 58.100 -0.541 0.000 1.134 173 Y CB 2.349 40.346 38.460 -0.771 0.000 1.253 173 Y HN 0.709 nan 8.280 nan 0.000 0.478 174 S N 1.951 117.581 115.700 -0.116 0.000 2.568 174 S HA 0.723 5.193 4.470 -0.000 0.000 0.293 174 S C -1.613 173.142 174.600 0.259 0.000 1.089 174 S CA -0.779 57.490 58.200 0.115 0.000 0.945 174 S CB 1.836 65.112 63.200 0.128 0.000 1.077 174 S HN 0.570 nan 8.310 nan 0.000 0.485 175 L N 2.164 123.651 121.223 0.440 0.000 2.422 175 L HA 0.781 5.121 4.340 -0.000 0.000 0.264 175 L C -0.814 176.203 176.870 0.244 0.000 0.984 175 L CA -0.278 54.763 54.840 0.335 0.000 0.819 175 L CB 2.063 44.370 42.059 0.414 0.000 1.330 175 L HN 0.772 nan 8.230 nan 0.000 0.410 176 S N 2.080 117.896 115.700 0.193 0.000 2.473 176 S HA 0.671 5.141 4.470 -0.000 0.000 0.307 176 S C -0.814 173.905 174.600 0.199 0.000 1.094 176 S CA -0.537 57.778 58.200 0.191 0.000 1.070 176 S CB 1.813 65.108 63.200 0.157 0.000 1.019 176 S HN 0.606 nan 8.310 nan 0.000 0.480 177 S N 2.103 117.959 115.700 0.259 0.000 2.478 177 S HA 0.690 5.160 4.470 -0.000 0.000 0.312 177 S C -0.926 173.973 174.600 0.498 0.000 1.094 177 S CA -0.426 57.991 58.200 0.362 0.000 1.081 177 S CB 0.996 64.423 63.200 0.379 0.000 1.007 177 S HN 0.827 nan 8.310 nan 0.000 0.475 178 T N 5.162 119.905 114.554 0.315 0.000 2.833 178 T HA 0.370 4.720 4.350 -0.000 0.000 0.297 178 T C -0.717 173.916 174.700 -0.111 0.000 1.015 178 T CA -0.388 61.792 62.100 0.133 0.000 0.963 178 T CB 0.835 69.746 68.868 0.072 0.000 0.955 178 T HN 0.545 nan 8.240 nan 0.000 0.449 179 L N 3.941 124.864 121.223 -0.499 0.000 2.290 179 L HA 0.611 4.951 4.340 -0.000 0.000 0.284 179 L C -0.240 176.412 176.870 -0.364 0.000 1.078 179 L CA 0.442 54.857 54.840 -0.708 0.000 0.815 179 L CB 0.939 42.093 42.059 -1.509 0.000 1.162 179 L HN 0.520 nan 8.230 nan 0.000 0.435 180 T N 6.786 121.203 114.554 -0.227 0.000 2.809 180 T HA 0.722 5.072 4.350 -0.000 0.000 0.284 180 T C -0.984 173.665 174.700 -0.084 0.000 0.992 180 T CA -0.340 61.680 62.100 -0.133 0.000 0.957 180 T CB 0.905 69.720 68.868 -0.089 0.000 0.942 180 T HN 0.481 nan 8.240 nan 0.000 0.439 181 L N 0.627 121.817 121.223 -0.055 0.000 2.491 181 L HA 0.838 5.178 4.340 -0.000 0.000 0.254 181 L C 0.219 177.100 176.870 0.019 0.000 1.048 181 L CA -1.339 53.505 54.840 0.007 0.000 0.855 181 L CB 0.549 42.649 42.059 0.068 0.000 1.466 181 L HN 0.516 nan 8.230 nan 0.000 0.409 182 S N -0.868 114.862 115.700 0.050 0.000 2.614 182 S HA 0.330 4.800 4.470 -0.000 0.000 0.265 182 S C 0.902 175.559 174.600 0.095 0.000 1.303 182 S CA -0.570 57.660 58.200 0.050 0.000 1.000 182 S CB 0.941 64.169 63.200 0.048 0.000 0.935 182 S HN 0.698 nan 8.310 nan 0.000 0.551 183 K N 1.137 121.582 120.400 0.075 0.000 2.034 183 K HA -0.230 4.090 4.320 -0.000 0.000 0.214 183 K C 2.328 179.022 176.600 0.156 0.000 1.051 183 K CA 1.858 58.214 56.287 0.115 0.000 0.931 183 K CB -1.145 31.398 32.500 0.071 0.000 0.715 183 K HN 0.816 nan 8.250 nan 0.000 0.446 184 A N 1.079 123.962 122.820 0.105 0.000 1.883 184 A HA -0.220 4.100 4.320 -0.000 0.000 0.217 184 A C 1.900 179.552 177.584 0.114 0.000 1.186 184 A CA 2.263 54.353 52.037 0.087 0.000 0.624 184 A CB -0.730 18.304 19.000 0.057 0.000 0.822 184 A HN 0.424 nan 8.150 nan 0.000 0.444 185 D N -2.293 118.195 120.400 0.148 0.000 2.117 185 D HA -0.172 4.468 4.640 -0.000 0.000 0.197 185 D C 1.728 178.230 176.300 0.337 0.000 0.987 185 D CA 1.680 55.805 54.000 0.207 0.000 0.829 185 D CB -0.191 40.713 40.800 0.174 0.000 0.961 185 D HN 0.571 nan 8.370 nan 0.000 0.460 186 Y N 1.639 122.052 120.300 0.189 0.000 2.163 186 Y HA -0.081 4.469 4.550 -0.000 0.000 0.288 186 Y C 1.537 177.587 175.900 0.250 0.000 1.136 186 Y CA 1.331 59.579 58.100 0.247 0.000 1.147 186 Y CB -0.002 38.511 38.460 0.087 0.000 0.987 186 Y HN -0.037 nan 8.280 nan 0.000 0.509 187 E N 0.558 120.816 120.200 0.098 0.000 2.511 187 E HA -0.094 4.256 4.350 -0.000 0.000 0.196 187 E C 0.815 177.374 176.600 -0.068 0.000 1.066 187 E CA 0.663 57.043 56.400 -0.033 0.000 0.871 187 E CB -0.147 29.582 29.700 0.049 0.000 0.863 187 E HN 0.638 nan 8.360 nan 0.000 0.520 188 K N -0.065 120.279 120.400 -0.094 0.000 2.514 188 K HA 0.193 4.513 4.320 -0.000 0.000 0.207 188 K C -0.486 175.725 176.600 -0.648 0.000 1.035 188 K CA -0.162 55.945 56.287 -0.301 0.000 1.113 188 K CB 0.269 32.584 32.500 -0.307 0.000 0.846 188 K HN 0.004 nan 8.250 nan 0.000 0.491 189 H N -0.629 118.414 119.070 -0.045 0.000 2.974 189 H HA 0.241 4.797 4.556 -0.000 0.000 0.366 189 H C -0.226 175.063 175.328 -0.066 0.000 1.155 189 H CA -1.004 54.983 56.048 -0.102 0.000 1.186 189 H CB 2.498 32.131 29.762 -0.215 0.000 1.799 189 H HN -0.080 nan 8.280 nan 0.000 0.541 190 K N 1.111 121.518 120.400 0.012 0.000 2.102 190 K HA 0.227 4.547 4.320 -0.000 0.000 0.206 190 K C -0.101 176.507 176.600 0.014 0.000 1.031 190 K CA 0.392 56.696 56.287 0.028 0.000 0.962 190 K CB 0.544 33.045 32.500 0.001 0.000 0.811 190 K HN 0.262 nan 8.250 nan 0.000 0.453 191 V N 2.450 122.283 119.914 -0.135 0.000 2.432 191 V HA 0.121 4.241 4.120 -0.000 0.000 0.271 191 V C -1.140 174.709 176.094 -0.408 0.000 1.046 191 V CA -0.262 61.929 62.300 -0.181 0.000 0.945 191 V CB 0.574 32.322 31.823 -0.124 0.000 0.992 191 V HN 0.178 nan 8.190 nan 0.000 0.471 192 Y N 3.733 123.768 120.300 -0.442 0.000 2.388 192 Y HA 0.685 5.235 4.550 -0.000 0.000 0.328 192 Y C 0.426 176.190 175.900 -0.227 0.000 0.963 192 Y CA -0.387 57.482 58.100 -0.386 0.000 1.240 192 Y CB 1.597 39.645 38.460 -0.688 0.000 1.118 192 Y HN 0.687 nan 8.280 nan 0.000 0.484 193 A N 1.962 124.804 122.820 0.037 0.000 2.340 193 A HA 0.698 5.018 4.320 -0.000 0.000 0.331 193 A C -1.103 176.458 177.584 -0.038 0.000 1.140 193 A CA -0.686 51.352 52.037 0.002 0.000 0.801 193 A CB 1.006 19.973 19.000 -0.054 0.000 1.234 193 A HN 0.822 nan 8.150 nan 0.000 0.469 194 c N 2.083 120.557 118.600 -0.209 0.000 2.321 194 c HA 0.640 5.210 4.570 -0.000 0.000 0.323 194 c C -0.355 173.525 174.090 -0.350 0.000 1.191 194 c CA -0.398 55.614 56.329 -0.528 0.000 1.455 194 c CB -0.533 41.592 42.510 -0.642 0.000 2.083 194 c HN 0.902 nan 8.230 nan 0.000 0.442 195 E N 4.395 124.400 120.200 -0.324 0.000 2.133 195 E HA 0.590 4.940 4.350 -0.000 0.000 0.274 195 E C -1.133 175.339 176.600 -0.213 0.000 0.930 195 E CA -0.289 55.983 56.400 -0.213 0.000 0.770 195 E CB 1.533 31.145 29.700 -0.146 0.000 1.104 195 E HN 0.655 nan 8.360 nan 0.000 0.403 196 V N 3.641 123.444 119.914 -0.184 0.000 2.513 196 V HA 0.428 4.548 4.120 -0.000 0.000 0.299 196 V C -0.287 175.733 176.094 -0.124 0.000 1.035 196 V CA -0.598 61.597 62.300 -0.175 0.000 0.889 196 V CB 1.973 33.675 31.823 -0.203 0.000 0.988 196 V HN 0.772 nan 8.190 nan 0.000 0.440 197 T N 2.316 116.808 114.554 -0.104 0.000 2.841 197 T HA 0.716 5.066 4.350 -0.000 0.000 0.285 197 T C -0.921 173.763 174.700 -0.026 0.000 0.991 197 T CA -0.651 61.412 62.100 -0.063 0.000 0.966 197 T CB 1.446 70.275 68.868 -0.064 0.000 0.962 197 T HN 0.895 nan 8.240 nan 0.000 0.438 198 H N 0.480 119.477 119.070 -0.122 0.000 3.046 198 H HA 0.366 4.922 4.556 -0.000 0.000 0.361 198 H C 0.805 176.097 175.328 -0.060 0.000 1.235 198 H CA -0.639 55.339 56.048 -0.117 0.000 1.146 198 H CB 2.035 31.692 29.762 -0.176 0.000 1.859 198 H HN 0.550 nan 8.280 nan 0.000 0.548 199 Q N 2.093 121.547 119.800 -0.577 0.000 2.181 199 Q HA -0.076 4.264 4.340 -0.000 0.000 0.205 199 Q C 1.349 177.310 176.000 -0.065 0.000 0.980 199 Q CA 1.701 57.325 55.803 -0.298 0.000 0.862 199 Q CB -0.206 28.321 28.738 -0.351 0.000 0.905 199 Q HN 0.891 nan 8.270 nan 0.000 0.429 200 G N -0.289 108.605 108.800 0.156 0.000 2.920 200 G HA2 0.066 4.026 3.960 -0.000 0.000 0.208 200 G HA3 0.066 4.026 3.960 -0.000 0.000 0.208 200 G C 0.053 175.042 174.900 0.149 0.000 1.159 200 G CA -0.114 45.128 45.100 0.236 0.000 0.784 200 G HN 0.069 nan 8.290 nan 0.000 0.535 201 L N 1.622 122.915 121.223 0.116 0.000 2.287 201 L HA 0.312 4.652 4.340 -0.000 0.000 0.287 201 L C 1.580 178.458 176.870 0.014 0.000 1.022 201 L CA -0.534 54.334 54.840 0.046 0.000 0.814 201 L CB 1.382 43.459 42.059 0.028 0.000 1.217 201 L HN 0.135 nan 8.230 nan 0.000 0.420 202 S N 0.915 116.619 115.700 0.006 0.000 2.402 202 S HA -0.003 4.467 4.470 -0.000 0.000 0.229 202 S C 0.831 175.423 174.600 -0.013 0.000 1.021 202 S CA 0.602 58.799 58.200 -0.004 0.000 0.974 202 S CB 0.003 63.202 63.200 -0.002 0.000 0.800 202 S HN 0.625 nan 8.310 nan 0.000 0.484 203 S N 1.320 117.010 115.700 -0.017 0.000 2.569 203 S HA 0.721 5.191 4.470 -0.000 0.000 0.280 203 S C -3.408 171.171 174.600 -0.035 0.000 1.111 203 S CA -1.585 56.600 58.200 -0.026 0.000 0.887 203 S CB 1.409 64.593 63.200 -0.026 0.000 1.095 203 S HN 0.060 nan 8.310 nan 0.000 0.476 204 P HA 0.329 nan 4.420 nan 0.000 0.275 204 P C -1.191 176.066 177.300 -0.072 0.000 1.228 204 P CA -0.554 62.511 63.100 -0.060 0.000 0.786 204 P CB 0.658 32.320 31.700 -0.062 0.000 0.927 205 V N 3.337 123.195 119.914 -0.093 0.000 2.364 205 V HA 0.224 4.344 4.120 -0.000 0.000 0.272 205 V C 0.247 176.267 176.094 -0.123 0.000 1.036 205 V CA -0.014 62.221 62.300 -0.108 0.000 0.880 205 V CB 0.918 32.663 31.823 -0.130 0.000 0.991 205 V HN 0.539 nan 8.190 nan 0.000 0.460 206 T N 5.459 119.950 114.554 -0.105 0.000 2.749 206 T HA 0.431 4.781 4.350 -0.000 0.000 0.287 206 T C -0.167 174.475 174.700 -0.096 0.000 0.970 206 T CA -0.549 61.487 62.100 -0.106 0.000 0.980 206 T CB 0.975 69.794 68.868 -0.083 0.000 0.924 206 T HN 0.489 nan 8.240 nan 0.000 0.456 207 K N 2.928 123.265 120.400 -0.105 0.000 2.521 207 K HA 0.471 4.791 4.320 -0.000 0.000 0.248 207 K C -0.206 176.391 176.600 -0.005 0.000 0.978 207 K CA -0.398 55.848 56.287 -0.068 0.000 0.947 207 K CB 0.658 33.096 32.500 -0.103 0.000 1.165 207 K HN 0.722 nan 8.250 nan 0.000 0.445 208 S N 1.945 117.663 115.700 0.029 0.000 2.759 208 S HA 0.826 5.296 4.470 -0.000 0.000 0.310 208 S C -0.622 174.086 174.600 0.180 0.000 1.123 208 S CA -0.826 57.406 58.200 0.054 0.000 0.959 208 S CB 0.868 64.058 63.200 -0.017 0.000 1.172 208 S HN 0.387 nan 8.310 nan 0.000 0.539 209 F N -1.371 118.662 119.950 0.138 0.000 2.631 209 F HA 0.690 5.217 4.527 -0.000 0.000 0.308 209 F C -1.302 174.588 175.800 0.150 0.000 1.097 209 F CA -1.227 56.849 58.000 0.126 0.000 0.952 209 F CB 0.706 39.781 39.000 0.124 0.000 1.307 209 F HN 0.456 nan 8.300 nan 0.000 0.450 210 N N 2.856 121.774 118.700 0.363 0.000 2.406 210 N HA 0.262 5.002 4.740 -0.000 0.000 0.251 210 N C -0.223 175.533 175.510 0.410 0.000 1.069 210 N CA -0.455 52.755 53.050 0.267 0.000 0.947 210 N CB 0.761 39.346 38.487 0.164 0.000 1.111 210 N HN 0.748 nan 8.380 nan 0.000 0.497 211 R N 0.000 120.732 120.500 0.386 0.000 2.786 211 R HA 0.000 4.340 4.340 -0.000 0.000 0.208 211 R CA 0.000 56.312 56.100 0.354 0.000 0.921 211 R CB 0.000 30.445 30.300 0.242 0.000 0.687 211 R HN 0.000 nan 8.270 nan 0.000 0.535