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 3eob_1_L DATA FIRST_RESID 1 DATA SEQUENCE DIQMTQSPSS LSASVGDRVT ITcRASKTIS KYLAWYQQKP GKAPKLLIYS DATA SEQUENCE GSTLQSGVPS RFSGSGSGTD FTLTISSLQP EDFATYYcQQ HNEYPLTFGQ DATA SEQUENCE GTKVEIKRTV AAPSVFIFPP SDEQLKSGTA SVVcLLNNFY PREAKVQWKV DATA SEQUENCE DNALQSGNSQ ESVTEQDSKD STYSLSSTLT LSKADYEKHK VYAcEVTHQG DATA SEQUENCE LSSPVTKSFN RGEC VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 D HA 0.000 nan 4.640 nan 0.000 0.175 1 D C 0.000 176.306 176.300 0.010 0.000 2.045 1 D CA 0.000 54.011 54.000 0.018 0.000 0.868 1 D CB 0.000 40.810 40.800 0.017 0.000 0.688 2 I N 2.557 123.132 120.570 0.009 0.000 2.751 2 I HA -0.017 4.158 4.170 0.008 0.000 0.268 2 I C -1.352 174.768 176.117 0.005 0.000 1.536 2 I CA -0.320 60.980 61.300 -0.000 0.000 1.249 2 I CB 1.528 39.514 38.000 -0.023 0.000 1.625 2 I HN 0.225 nan 8.210 nan 0.000 0.405 3 Q N 5.869 125.678 119.800 0.015 0.000 2.303 3 Q HA 0.570 4.915 4.340 0.008 0.000 0.257 3 Q C -0.642 175.372 176.000 0.022 0.000 0.941 3 Q CA -0.148 55.671 55.803 0.025 0.000 0.931 3 Q CB 1.432 30.189 28.738 0.031 0.000 1.215 3 Q HN 0.329 nan 8.270 nan 0.000 0.437 4 M N 2.274 121.888 119.600 0.023 0.000 2.129 4 M HA 0.370 4.855 4.480 0.008 0.000 0.348 4 M C -0.683 175.644 176.300 0.045 0.000 1.116 4 M CA -0.257 55.052 55.300 0.014 0.000 1.022 4 M CB 1.220 33.807 32.600 -0.023 0.000 1.599 4 M HN 0.445 nan 8.290 nan 0.000 0.449 5 T N 3.450 118.038 114.554 0.056 0.000 2.797 5 T HA 0.524 4.878 4.350 0.008 0.000 0.279 5 T C -0.112 174.643 174.700 0.092 0.000 0.991 5 T CA -0.587 61.556 62.100 0.071 0.000 0.979 5 T CB 1.836 70.744 68.868 0.067 0.000 0.943 5 T HN 0.514 nan 8.240 nan 0.000 0.444 6 Q N 1.263 121.124 119.800 0.102 0.000 2.301 6 Q HA 0.727 5.072 4.340 0.008 0.000 0.267 6 Q C -0.979 175.093 176.000 0.120 0.000 1.035 6 Q CA -0.739 55.146 55.803 0.137 0.000 0.856 6 Q CB 1.677 30.504 28.738 0.148 0.000 1.337 6 Q HN 0.690 nan 8.270 nan 0.000 0.450 7 S N 2.373 118.153 115.700 0.133 0.000 2.572 7 S HA 0.541 5.016 4.470 0.008 0.000 0.274 7 S C -2.658 171.996 174.600 0.090 0.000 1.150 7 S CA -1.012 57.246 58.200 0.097 0.000 0.944 7 S CB 1.843 65.092 63.200 0.082 0.000 1.071 7 S HN 0.463 nan 8.310 nan 0.000 0.479 8 P HA 0.425 nan 4.420 nan 0.000 0.284 8 P C -0.076 177.268 177.300 0.072 0.000 1.287 8 P CA -0.746 62.394 63.100 0.067 0.000 0.824 8 P CB 0.867 32.601 31.700 0.057 0.000 1.180 9 S N -0.955 114.783 115.700 0.065 0.000 2.660 9 S HA 0.114 4.589 4.470 0.008 0.000 0.228 9 S C 0.634 175.272 174.600 0.064 0.000 0.966 9 S CA 0.357 58.593 58.200 0.061 0.000 0.940 9 S CB -0.965 62.269 63.200 0.056 0.000 0.773 9 S HN 0.742 nan 8.310 nan 0.000 0.535 10 S N 0.138 115.882 115.700 0.074 0.000 2.744 10 S HA 0.484 4.959 4.470 0.008 0.000 0.284 10 S C -1.702 172.952 174.600 0.091 0.000 0.979 10 S CA -1.401 56.853 58.200 0.090 0.000 0.870 10 S CB 0.243 63.499 63.200 0.093 0.000 1.094 10 S HN 0.521 nan 8.310 nan 0.000 0.458 11 L N -2.182 119.108 121.223 0.111 0.000 2.794 11 L HA 0.990 5.335 4.340 0.008 0.000 0.261 11 L C -0.927 176.018 176.870 0.124 0.000 0.989 11 L CA -0.668 54.231 54.840 0.099 0.000 0.900 11 L CB 1.337 43.439 42.059 0.071 0.000 1.473 11 L HN 0.705 nan 8.230 nan 0.000 0.414 12 S N 0.292 116.059 115.700 0.112 0.000 2.502 12 S HA 0.980 5.455 4.470 0.008 0.000 0.304 12 S C -0.664 173.991 174.600 0.092 0.000 1.097 12 S CA -0.054 58.224 58.200 0.131 0.000 1.045 12 S CB 1.652 64.948 63.200 0.160 0.000 1.019 12 S HN 1.143 nan 8.310 nan 0.000 0.481 13 A N 1.991 124.858 122.820 0.078 0.000 2.455 13 A HA 0.767 5.091 4.320 0.008 0.000 0.300 13 A C -0.171 177.429 177.584 0.026 0.000 1.040 13 A CA -0.631 51.430 52.037 0.041 0.000 0.697 13 A CB 1.549 20.559 19.000 0.017 0.000 1.265 13 A HN 0.608 nan 8.150 nan 0.000 0.407 14 S N 0.721 116.429 115.700 0.014 0.000 2.562 14 S HA 0.327 4.801 4.470 0.008 0.000 0.281 14 S C 0.465 175.054 174.600 -0.018 0.000 1.333 14 S CA -0.332 57.865 58.200 -0.004 0.000 1.052 14 S CB 0.124 63.323 63.200 -0.001 0.000 0.884 14 S HN 0.978 nan 8.310 nan 0.000 0.506 15 V N 5.173 125.070 119.914 -0.029 0.000 2.625 15 V HA 0.293 4.417 4.120 0.008 0.000 0.305 15 V C 1.684 177.758 176.094 -0.033 0.000 1.055 15 V CA 1.617 63.898 62.300 -0.031 0.000 1.209 15 V CB -0.241 31.560 31.823 -0.036 0.000 0.877 15 V HN 1.297 nan 8.190 nan 0.000 0.489 16 G N 3.866 112.640 108.800 -0.042 0.000 2.259 16 G HA2 -0.177 3.788 3.960 0.008 0.000 0.217 16 G HA3 -0.177 3.788 3.960 0.008 0.000 0.217 16 G C -0.069 174.799 174.900 -0.053 0.000 1.001 16 G CA -0.033 45.039 45.100 -0.047 0.000 0.627 16 G HN 0.675 nan 8.290 nan 0.000 0.501 17 D N 0.340 120.712 120.400 -0.048 0.000 2.382 17 D HA 0.431 5.076 4.640 0.008 0.000 0.240 17 D C 0.817 177.073 176.300 -0.072 0.000 1.146 17 D CA -0.032 53.939 54.000 -0.049 0.000 0.897 17 D CB 0.592 41.372 40.800 -0.034 0.000 1.197 17 D HN 0.447 nan 8.370 nan 0.000 0.432 18 R N 1.238 121.695 120.500 -0.072 0.000 2.205 18 R HA 0.347 4.692 4.340 0.008 0.000 0.342 18 R C -1.046 175.196 176.300 -0.097 0.000 1.058 18 R CA -0.480 55.563 56.100 -0.094 0.000 0.904 18 R CB 0.140 30.390 30.300 -0.082 0.000 1.089 18 R HN 0.141 nan 8.270 nan 0.000 0.471 19 V N 3.444 123.280 119.914 -0.129 0.000 2.743 19 V HA 0.470 4.594 4.120 0.008 0.000 0.301 19 V C 0.096 176.099 176.094 -0.153 0.000 1.057 19 V CA -0.489 61.733 62.300 -0.129 0.000 1.006 19 V CB 1.781 33.511 31.823 -0.155 0.000 1.024 19 V HN 0.965 nan 8.190 nan 0.000 0.473 20 T N 1.202 115.680 114.554 -0.128 0.000 3.109 20 T HA 0.697 5.052 4.350 0.008 0.000 0.311 20 T C -1.053 173.583 174.700 -0.108 0.000 1.011 20 T CA -0.405 61.613 62.100 -0.136 0.000 1.026 20 T CB 0.839 69.651 68.868 -0.094 0.000 1.047 20 T HN 0.336 nan 8.240 nan 0.000 0.448 21 I N 3.271 123.749 120.570 -0.154 0.000 2.493 21 I HA 0.603 4.778 4.170 0.008 0.000 0.298 21 I C 0.470 176.592 176.117 0.009 0.000 0.998 21 I CA -0.847 60.416 61.300 -0.061 0.000 1.137 21 I CB 2.352 40.308 38.000 -0.073 0.000 1.310 21 I HN 0.910 nan 8.210 nan 0.000 0.445 22 T N 1.716 116.351 114.554 0.135 0.000 2.829 22 T HA 0.490 4.845 4.350 0.008 0.000 0.280 22 T C -0.884 174.013 174.700 0.328 0.000 0.999 22 T CA -0.714 61.514 62.100 0.213 0.000 0.983 22 T CB 1.505 70.451 68.868 0.129 0.000 0.968 22 T HN 0.648 nan 8.240 nan 0.000 0.446 23 c N 5.072 123.931 118.600 0.432 0.000 2.344 23 c HA 0.736 5.311 4.570 0.008 0.000 0.326 23 c C 0.139 174.386 174.090 0.261 0.000 1.201 23 c CA -0.791 55.722 56.329 0.306 0.000 1.410 23 c CB -0.436 42.183 42.510 0.182 0.000 2.070 23 c HN 1.179 nan 8.230 nan 0.000 0.445 24 R N 4.717 125.324 120.500 0.180 0.000 2.474 24 R HA 0.850 5.195 4.340 0.008 0.000 0.295 24 R C -0.331 176.043 176.300 0.122 0.000 0.980 24 R CA -0.268 55.935 56.100 0.172 0.000 0.934 24 R CB 1.273 31.645 30.300 0.121 0.000 1.101 24 R HN 0.673 nan 8.270 nan 0.000 0.469 25 A N 1.809 124.713 122.820 0.140 0.000 2.269 25 A HA 0.311 4.635 4.320 0.008 0.000 0.319 25 A C 0.933 178.554 177.584 0.062 0.000 1.110 25 A CA -0.508 51.577 52.037 0.080 0.000 0.847 25 A CB 1.479 20.534 19.000 0.091 0.000 1.161 25 A HN 0.926 nan 8.150 nan 0.000 0.497 26 S N -0.273 115.450 115.700 0.037 0.000 2.344 26 S HA -0.028 4.447 4.470 0.008 0.000 0.217 26 S C 0.774 175.394 174.600 0.034 0.000 1.033 26 S CA 1.621 59.840 58.200 0.032 0.000 1.017 26 S CB -0.326 62.886 63.200 0.021 0.000 0.941 26 S HN 0.609 nan 8.310 nan 0.000 0.430 27 K N 1.112 121.530 120.400 0.031 0.000 2.318 27 K HA 0.430 4.755 4.320 0.008 0.000 0.249 27 K C -0.390 176.237 176.600 0.045 0.000 0.942 27 K CA -0.319 55.987 56.287 0.031 0.000 0.808 27 K CB 1.560 34.072 32.500 0.021 0.000 1.189 27 K HN 0.201 nan 8.250 nan 0.000 0.428 28 T N 1.408 115.992 114.554 0.051 0.000 2.836 28 T HA 0.016 4.371 4.350 0.008 0.000 0.343 28 T C 0.638 175.386 174.700 0.080 0.000 1.081 28 T CA 0.757 62.901 62.100 0.074 0.000 1.126 28 T CB -0.074 68.824 68.868 0.049 0.000 1.060 28 T HN 0.554 nan 8.240 nan 0.000 0.536 29 I N 0.460 121.106 120.570 0.127 0.000 2.841 29 I HA 0.402 4.577 4.170 0.008 0.000 0.324 29 I C 0.579 176.791 176.117 0.158 0.000 1.483 29 I CA -0.913 60.446 61.300 0.098 0.000 0.835 29 I CB -0.265 37.740 38.000 0.009 0.000 1.771 29 I HN 0.659 nan 8.210 nan 0.000 0.590 30 S N 2.720 118.504 115.700 0.141 0.000 3.144 30 S HA -0.296 4.179 4.470 0.008 0.000 0.629 30 S C 1.060 175.722 174.600 0.103 0.000 2.962 30 S CA 2.144 60.392 58.200 0.079 0.000 3.700 30 S CB -0.339 62.913 63.200 0.086 0.000 0.286 30 S HN 0.904 nan 8.310 nan 0.000 1.464 31 K N 0.416 120.719 120.400 -0.162 0.000 2.446 31 K HA 0.233 4.558 4.320 0.008 0.000 0.203 31 K C -0.616 175.798 176.600 -0.311 0.000 1.027 31 K CA 0.208 56.442 56.287 -0.088 0.000 1.166 31 K CB -0.100 32.263 32.500 -0.229 0.000 0.869 31 K HN 0.497 nan 8.250 nan 0.000 0.504 32 Y N 1.775 121.972 120.300 -0.171 0.000 2.627 32 Y HA 0.341 4.896 4.550 0.008 0.000 0.347 32 Y C -0.558 174.871 175.900 -0.784 0.000 1.099 32 Y CA -0.994 56.746 58.100 -0.600 0.000 1.408 32 Y CB 0.543 38.575 38.460 -0.713 0.000 1.247 32 Y HN 0.090 nan 8.280 nan 0.000 0.506 33 L N 2.603 123.504 121.223 -0.536 0.000 2.513 33 L HA 0.867 5.211 4.340 0.008 0.000 0.261 33 L C -1.202 175.504 176.870 -0.274 0.000 0.945 33 L CA -0.550 53.951 54.840 -0.565 0.000 0.848 33 L CB 1.744 43.196 42.059 -1.013 0.000 1.334 33 L HN 0.458 nan 8.230 nan 0.000 0.407 34 A N 2.992 125.642 122.820 -0.284 0.000 2.356 34 A HA 0.861 5.186 4.320 0.008 0.000 0.323 34 A C -2.040 175.181 177.584 -0.603 0.000 1.119 34 A CA -0.392 51.491 52.037 -0.256 0.000 0.790 34 A CB 0.873 19.752 19.000 -0.202 0.000 1.273 34 A HN 0.672 nan 8.150 nan 0.000 0.452 35 W N 0.418 121.499 121.300 -0.365 0.000 2.600 35 W HA 0.638 5.304 4.660 0.010 0.000 0.325 35 W C -1.162 175.170 176.519 -0.312 0.000 1.034 35 W CA 0.043 57.246 57.345 -0.237 0.000 1.226 35 W CB 1.389 30.832 29.460 -0.028 0.000 1.379 35 W HN 0.615 nan 8.180 nan 0.000 0.466 36 Y N 1.091 121.634 120.300 0.405 0.000 2.509 36 Y HA 0.381 4.935 4.550 0.008 0.000 0.341 36 Y C 0.079 176.129 175.900 0.250 0.000 1.038 36 Y CA -1.384 56.880 58.100 0.273 0.000 1.089 36 Y CB 2.027 40.617 38.460 0.217 0.000 1.241 36 Y HN 0.279 nan 8.280 nan 0.000 0.468 37 Q N 3.080 123.023 119.800 0.238 0.000 2.413 37 Q HA 0.209 4.553 4.340 0.008 0.000 0.258 37 Q C -1.310 174.630 176.000 -0.100 0.000 1.037 37 Q CA -0.677 55.071 55.803 -0.092 0.000 0.764 37 Q CB 1.168 29.846 28.738 -0.099 0.000 1.217 37 Q HN 0.797 nan 8.270 nan 0.000 0.490 38 Q N 4.654 124.399 119.800 -0.092 0.000 2.441 38 Q HA 0.177 4.522 4.340 0.008 0.000 0.234 38 Q C -0.726 175.174 176.000 -0.168 0.000 1.078 38 Q CA -0.503 55.262 55.803 -0.063 0.000 0.907 38 Q CB 0.633 29.420 28.738 0.081 0.000 1.269 38 Q HN 0.372 nan 8.270 nan 0.000 0.502 39 K N 4.047 124.351 120.400 -0.159 0.000 2.414 39 K HA 0.176 4.501 4.320 0.008 0.000 0.272 39 K C -2.385 174.129 176.600 -0.144 0.000 0.993 39 K CA -1.555 54.622 56.287 -0.182 0.000 0.964 39 K CB 0.038 32.483 32.500 -0.092 0.000 0.925 39 K HN 0.491 nan 8.250 nan 0.000 0.487 40 P HA -0.094 nan 4.420 nan 0.000 0.264 40 P C 0.706 177.983 177.300 -0.038 0.000 1.183 40 P CA 0.948 64.003 63.100 -0.075 0.000 0.763 40 P CB 0.305 32.000 31.700 -0.008 0.000 0.807 41 G N 1.496 110.277 108.800 -0.033 0.000 2.196 41 G HA2 -0.289 3.676 3.960 0.008 0.000 0.268 41 G HA3 -0.289 3.676 3.960 0.008 0.000 0.268 41 G C 0.220 175.095 174.900 -0.041 0.000 0.975 41 G CA 0.386 45.468 45.100 -0.030 0.000 0.648 41 G HN 0.553 nan 8.290 nan 0.000 0.538 42 K N -0.115 120.254 120.400 -0.051 0.000 2.280 42 K HA 0.778 5.103 4.320 0.008 0.000 0.234 42 K C 0.265 176.821 176.600 -0.073 0.000 1.028 42 K CA -0.295 55.959 56.287 -0.054 0.000 0.882 42 K CB 1.716 34.189 32.500 -0.045 0.000 1.194 42 K HN 0.422 nan 8.250 nan 0.000 0.458 43 A N 1.760 124.534 122.820 -0.077 0.000 2.327 43 A HA 0.411 4.736 4.320 0.008 0.000 0.283 43 A C -2.305 175.218 177.584 -0.101 0.000 1.127 43 A CA -1.313 50.662 52.037 -0.104 0.000 0.810 43 A CB -0.311 18.629 19.000 -0.100 0.000 1.066 43 A HN 0.348 nan 8.150 nan 0.000 0.492 44 P HA 0.071 nan 4.420 nan 0.000 0.264 44 P C -0.541 176.732 177.300 -0.045 0.000 1.179 44 P CA 0.397 63.434 63.100 -0.104 0.000 0.763 44 P CB 0.369 31.915 31.700 -0.258 0.000 0.806 45 K N 3.491 123.930 120.400 0.065 0.000 2.323 45 K HA 0.336 4.660 4.320 0.008 0.000 0.259 45 K C -0.395 176.366 176.600 0.269 0.000 0.947 45 K CA -0.789 55.556 56.287 0.096 0.000 0.819 45 K CB 0.777 33.297 32.500 0.034 0.000 1.109 45 K HN 0.397 nan 8.250 nan 0.000 0.429 46 L N 6.031 127.452 121.223 0.329 0.000 2.483 46 L HA 0.014 4.359 4.340 0.008 0.000 0.276 46 L C -0.104 176.855 176.870 0.148 0.000 1.213 46 L CA 0.501 55.582 54.840 0.402 0.000 0.843 46 L CB 0.492 42.735 42.059 0.307 0.000 1.107 46 L HN 0.914 nan 8.230 nan 0.000 0.487 47 L N 4.162 125.428 121.223 0.072 0.000 2.920 47 L HA 0.297 4.642 4.340 0.008 0.000 0.168 47 L C -0.299 176.619 176.870 0.080 0.000 1.141 47 L CA -0.280 54.558 54.840 -0.004 0.000 0.859 47 L CB 0.395 42.405 42.059 -0.082 0.000 1.398 47 L HN 0.413 nan 8.230 nan 0.000 0.517 48 I N 0.700 121.345 120.570 0.126 0.000 2.465 48 I HA 0.319 4.493 4.170 0.008 0.000 0.291 48 I C -1.038 175.199 176.117 0.200 0.000 1.014 48 I CA -0.622 60.777 61.300 0.164 0.000 1.093 48 I CB 1.321 39.444 38.000 0.205 0.000 1.267 48 I HN 0.095 nan 8.210 nan 0.000 0.431 49 Y N 1.707 122.060 120.300 0.089 0.000 2.570 49 Y HA 0.629 5.184 4.550 0.007 0.000 0.345 49 Y C 0.585 176.604 175.900 0.200 0.000 1.014 49 Y CA -1.898 56.282 58.100 0.133 0.000 1.063 49 Y CB 1.377 39.879 38.460 0.070 0.000 1.272 49 Y HN 0.568 nan 8.280 nan 0.000 0.477 50 S N 1.793 117.740 115.700 0.412 0.000 3.711 50 S HA -0.065 4.409 4.470 0.008 0.000 0.374 50 S C 1.270 175.843 174.600 -0.044 0.000 0.969 50 S CA 1.438 59.727 58.200 0.148 0.000 1.198 50 S CB -1.633 61.650 63.200 0.139 0.000 0.903 50 S HN 2.248 nan 8.310 nan 0.000 0.493 51 G N 0.425 109.230 108.800 0.008 0.000 3.639 51 G HA2 -0.453 3.512 3.960 0.008 0.000 0.224 51 G HA3 -0.453 3.512 3.960 0.008 0.000 0.224 51 G C 0.966 175.948 174.900 0.136 0.000 1.339 51 G CA 1.443 46.624 45.100 0.135 0.000 0.933 51 G HN 1.991 nan 8.290 nan 0.000 0.568 52 S N -1.388 114.316 115.700 0.007 0.000 2.679 52 S HA 0.365 4.840 4.470 0.008 0.000 0.258 52 S C 0.632 175.179 174.600 -0.088 0.000 1.068 52 S CA 1.191 59.382 58.200 -0.015 0.000 1.115 52 S CB 0.399 63.588 63.200 -0.018 0.000 1.078 52 S HN 0.895 nan 8.310 nan 0.000 0.603 53 T N 3.679 118.100 114.554 -0.221 0.000 2.888 53 T HA 0.365 4.720 4.350 0.008 0.000 0.301 53 T C -0.116 174.437 174.700 -0.244 0.000 1.001 53 T CA 0.025 61.934 62.100 -0.319 0.000 1.147 53 T CB 0.421 68.897 68.868 -0.653 0.000 0.931 53 T HN 0.291 nan 8.240 nan 0.000 0.541 54 L N 3.141 124.321 121.223 -0.072 0.000 2.349 54 L HA 0.298 4.643 4.340 0.008 0.000 0.275 54 L C 0.664 177.621 176.870 0.146 0.000 1.115 54 L CA -0.676 54.189 54.840 0.042 0.000 0.820 54 L CB 1.098 43.194 42.059 0.061 0.000 1.135 54 L HN 0.594 nan 8.230 nan 0.000 0.445 55 Q N 2.119 122.041 119.800 0.203 0.000 2.394 55 Q HA 0.110 4.455 4.340 0.008 0.000 0.248 55 Q C -0.194 175.889 176.000 0.138 0.000 0.992 55 Q CA -0.290 55.659 55.803 0.243 0.000 0.888 55 Q CB 1.155 30.000 28.738 0.177 0.000 1.257 55 Q HN 0.600 nan 8.270 nan 0.000 0.462 56 S N 1.877 117.645 115.700 0.114 0.000 2.443 56 S HA 0.506 4.981 4.470 0.008 0.000 0.284 56 S C 0.797 175.432 174.600 0.059 0.000 1.206 56 S CA 0.044 58.291 58.200 0.078 0.000 1.074 56 S CB 0.180 63.417 63.200 0.062 0.000 0.963 56 S HN 1.165 nan 8.310 nan 0.000 0.501 57 G N 2.045 110.880 108.800 0.059 0.000 2.480 57 G HA2 -0.177 3.787 3.960 0.008 0.000 0.193 57 G HA3 -0.177 3.787 3.960 0.008 0.000 0.193 57 G C -0.120 174.813 174.900 0.056 0.000 1.004 57 G CA -0.262 44.868 45.100 0.050 0.000 0.696 57 G HN 1.020 nan 8.290 nan 0.000 0.478 58 V N 3.162 123.109 119.914 0.055 0.000 2.470 58 V HA 0.397 4.522 4.120 0.008 0.000 0.276 58 V C -1.348 174.833 176.094 0.146 0.000 1.040 58 V CA -1.061 61.269 62.300 0.049 0.000 1.008 58 V CB 0.858 32.678 31.823 -0.004 0.000 0.990 58 V HN 0.171 nan 8.190 nan 0.000 0.477 59 P HA 0.036 nan 4.420 nan 0.000 0.266 59 P C 1.035 178.481 177.300 0.243 0.000 1.193 59 P CA 0.167 63.407 63.100 0.233 0.000 0.770 59 P CB 0.515 32.378 31.700 0.273 0.000 0.836 60 S N 3.415 119.190 115.700 0.126 0.000 2.400 60 S HA -0.251 4.224 4.470 0.008 0.000 0.232 60 S C 1.598 176.228 174.600 0.050 0.000 1.025 60 S CA 1.060 59.312 58.200 0.086 0.000 0.993 60 S CB -0.854 62.369 63.200 0.039 0.000 0.808 60 S HN 0.579 nan 8.310 nan 0.000 0.478 61 R N 0.348 120.837 120.500 -0.018 0.000 2.316 61 R HA -0.007 4.338 4.340 0.008 0.000 0.232 61 R C -0.372 175.744 176.300 -0.308 0.000 1.137 61 R CA 0.737 56.726 56.100 -0.186 0.000 1.012 61 R CB -0.876 29.249 30.300 -0.292 0.000 0.859 61 R HN 0.438 nan 8.270 nan 0.000 0.474 62 F N 0.697 120.621 119.950 -0.044 0.000 2.408 62 F HA 0.383 4.915 4.527 0.008 0.000 0.344 62 F C 0.350 176.100 175.800 -0.083 0.000 1.112 62 F CA -0.474 57.482 58.000 -0.074 0.000 1.096 62 F CB 1.867 40.848 39.000 -0.032 0.000 1.129 62 F HN -0.087 nan 8.300 nan 0.000 0.486 63 S N 1.672 117.385 115.700 0.021 0.000 2.540 63 S HA 0.835 5.310 4.470 0.008 0.000 0.275 63 S C -0.406 174.140 174.600 -0.089 0.000 1.123 63 S CA -0.508 57.676 58.200 -0.027 0.000 0.907 63 S CB 1.396 64.562 63.200 -0.057 0.000 1.081 63 S HN 0.901 nan 8.310 nan 0.000 0.476 64 G N 1.217 109.985 108.800 -0.054 0.000 2.644 64 G HA2 0.833 4.798 3.960 0.008 0.000 0.307 64 G HA3 0.833 4.798 3.960 0.008 0.000 0.307 64 G C -0.837 174.064 174.900 0.003 0.000 1.250 64 G CA -0.298 44.774 45.100 -0.046 0.000 0.996 64 G HN 1.638 nan 8.290 nan 0.000 0.489 65 S N -2.193 113.548 115.700 0.069 0.000 2.686 65 S HA 0.756 5.230 4.470 0.008 0.000 0.273 65 S C -0.322 174.313 174.600 0.058 0.000 1.060 65 S CA 0.327 58.552 58.200 0.041 0.000 0.845 65 S CB 1.062 64.250 63.200 -0.020 0.000 1.086 65 S HN 2.809 nan 8.310 nan 0.000 0.461 66 G N -0.174 108.579 108.800 -0.078 0.000 2.515 66 G HA2 0.464 4.428 3.960 0.008 0.000 0.686 66 G HA3 0.464 4.428 3.960 0.008 0.000 0.686 66 G C -0.568 173.960 174.900 -0.620 0.000 1.274 66 G CA 0.265 45.163 45.100 -0.337 0.000 0.874 66 G HN 2.310 nan 8.290 nan 0.000 0.631 67 S N -0.508 114.683 115.700 -0.848 0.000 2.552 67 S HA 0.876 5.351 4.470 0.008 0.000 0.272 67 S C 1.003 175.290 174.600 -0.523 0.000 1.150 67 S CA 1.218 59.020 58.200 -0.664 0.000 0.849 67 S CB 1.103 64.151 63.200 -0.254 0.000 1.113 67 S HN 3.080 nan 8.310 nan 0.000 0.458 68 G N 2.530 111.204 108.800 -0.211 0.000 5.259 68 G HA2 -0.314 3.651 3.960 0.008 0.000 0.288 68 G HA3 -0.314 3.651 3.960 0.008 0.000 0.288 68 G C 0.837 175.777 174.900 0.068 0.000 1.534 68 G CA 1.269 46.337 45.100 -0.052 0.000 1.031 68 G HN 2.041 nan 8.290 nan 0.000 0.724 69 T N -2.842 111.695 114.554 -0.029 0.000 2.992 69 T HA 0.378 4.733 4.350 0.008 0.000 0.255 69 T C -0.037 174.745 174.700 0.138 0.000 0.938 69 T CA 0.841 63.016 62.100 0.124 0.000 0.895 69 T CB 1.009 69.913 68.868 0.060 0.000 1.221 69 T HN 0.441 nan 8.240 nan 0.000 0.512 70 D N 1.223 121.553 120.400 -0.117 0.000 2.425 70 D HA 0.572 5.216 4.640 0.008 0.000 0.240 70 D C -1.397 174.765 176.300 -0.231 0.000 1.080 70 D CA -0.227 53.750 54.000 -0.038 0.000 0.836 70 D CB 1.421 42.191 40.800 -0.049 0.000 1.125 70 D HN 0.170 nan 8.370 nan 0.000 0.525 71 F N 0.200 120.215 119.950 0.108 0.000 2.598 71 F HA 0.525 5.057 4.527 0.008 0.000 0.327 71 F C 0.537 176.465 175.800 0.213 0.000 1.057 71 F CA -0.585 57.515 58.000 0.166 0.000 0.957 71 F CB 2.142 41.289 39.000 0.246 0.000 1.278 71 F HN -0.080 nan 8.300 nan 0.000 0.484 72 T N 2.183 116.934 114.554 0.329 0.000 3.172 72 T HA 0.394 4.749 4.350 0.008 0.000 0.320 72 T C -1.579 172.973 174.700 -0.246 0.000 1.085 72 T CA -0.456 61.681 62.100 0.061 0.000 1.052 72 T CB 1.661 70.529 68.868 0.000 0.000 1.107 72 T HN 0.501 nan 8.240 nan 0.000 0.458 73 L N 3.477 124.286 121.223 -0.690 0.000 2.276 73 L HA 0.636 4.981 4.340 0.008 0.000 0.286 73 L C -0.300 176.289 176.870 -0.468 0.000 1.061 73 L CA 0.436 54.730 54.840 -0.909 0.000 0.807 73 L CB 0.786 41.914 42.059 -1.551 0.000 1.177 73 L HN 0.726 nan 8.230 nan 0.000 0.429 74 T N 6.655 121.015 114.554 -0.323 0.000 2.842 74 T HA 0.486 4.841 4.350 0.008 0.000 0.308 74 T C 0.028 174.577 174.700 -0.252 0.000 1.041 74 T CA -0.108 61.848 62.100 -0.240 0.000 0.964 74 T CB 0.163 68.931 68.868 -0.168 0.000 0.972 74 T HN 0.413 nan 8.240 nan 0.000 0.460 75 I N 2.597 122.984 120.570 -0.305 0.000 2.291 75 I HA 0.244 4.419 4.170 0.008 0.000 0.292 75 I C 0.680 176.621 176.117 -0.293 0.000 1.064 75 I CA -0.295 60.761 61.300 -0.406 0.000 1.269 75 I CB 0.806 38.522 38.000 -0.474 0.000 1.418 75 I HN 0.465 nan 8.210 nan 0.000 0.485 76 S N 4.267 119.808 115.700 -0.264 0.000 2.410 76 S HA 0.318 4.793 4.470 0.008 0.000 0.304 76 S C 0.220 174.715 174.600 -0.174 0.000 1.095 76 S CA -0.143 57.949 58.200 -0.180 0.000 1.089 76 S CB 0.064 63.182 63.200 -0.137 0.000 0.968 76 S HN 0.695 nan 8.310 nan 0.000 0.480 77 S N 2.830 118.444 115.700 -0.143 0.000 4.195 77 S HA -0.119 4.356 4.470 0.008 0.000 0.407 77 S C -0.243 174.276 174.600 -0.134 0.000 0.916 77 S CA -0.310 57.821 58.200 -0.116 0.000 1.111 77 S CB -1.504 61.638 63.200 -0.097 0.000 0.789 77 S HN 0.825 nan 8.310 nan 0.000 0.541 78 L N 1.812 122.956 121.223 -0.132 0.000 2.510 78 L HA 0.119 4.464 4.340 0.008 0.000 0.300 78 L C 0.749 177.578 176.870 -0.069 0.000 1.283 78 L CA 1.579 56.350 54.840 -0.115 0.000 0.834 78 L CB 0.342 42.358 42.059 -0.073 0.000 1.085 78 L HN 0.554 nan 8.230 nan 0.000 0.545 79 Q N 3.382 123.163 119.800 -0.031 0.000 2.668 79 Q HA 0.438 4.782 4.340 0.008 0.000 0.298 79 Q C -2.088 173.930 176.000 0.030 0.000 1.071 79 Q CA -1.264 54.538 55.803 -0.001 0.000 0.789 79 Q CB 1.315 30.062 28.738 0.014 0.000 1.497 79 Q HN 0.430 nan 8.270 nan 0.000 0.460 80 P HA -0.016 nan 4.420 nan 0.000 0.235 80 P C 0.118 177.461 177.300 0.071 0.000 1.177 80 P CA 0.991 64.102 63.100 0.019 0.000 0.785 80 P CB 0.617 32.309 31.700 -0.013 0.000 0.885 81 E N 0.356 120.612 120.200 0.094 0.000 2.230 81 E HA -0.065 4.290 4.350 0.008 0.000 0.192 81 E C 0.766 177.486 176.600 0.201 0.000 0.987 81 E CA 0.623 57.102 56.400 0.131 0.000 0.841 81 E CB -0.780 28.986 29.700 0.110 0.000 0.783 81 E HN 0.187 nan 8.360 nan 0.000 0.481 82 D N 0.467 120.998 120.400 0.218 0.000 2.403 82 D HA -0.042 4.603 4.640 0.008 0.000 0.260 82 D C -0.762 175.765 176.300 0.379 0.000 1.243 82 D CA 0.195 54.387 54.000 0.321 0.000 0.918 82 D CB -0.571 40.373 40.800 0.239 0.000 0.939 82 D HN 0.084 nan 8.370 nan 0.000 0.507 83 F N 1.164 121.199 119.950 0.141 0.000 2.411 83 F HA 0.546 5.078 4.527 0.008 0.000 0.355 83 F C 0.066 175.899 175.800 0.054 0.000 1.117 83 F CA -0.795 57.269 58.000 0.106 0.000 1.139 83 F CB 0.313 39.330 39.000 0.029 0.000 1.120 83 F HN 0.011 nan 8.300 nan 0.000 0.493 84 A N 3.258 125.731 122.820 -0.579 0.000 2.343 84 A HA 0.504 4.828 4.320 0.008 0.000 0.296 84 A C -1.162 176.113 177.584 -0.516 0.000 1.020 84 A CA -0.816 50.779 52.037 -0.737 0.000 0.579 84 A CB 0.247 18.904 19.000 -0.572 0.000 1.441 84 A HN 0.548 nan 8.150 nan 0.000 0.552 85 T N 1.453 115.734 114.554 -0.455 0.000 2.743 85 T HA 0.551 4.906 4.350 0.008 0.000 0.292 85 T C -1.195 173.243 174.700 -0.437 0.000 0.972 85 T CA 0.357 62.256 62.100 -0.335 0.000 0.967 85 T CB -0.090 68.615 68.868 -0.271 0.000 0.926 85 T HN 0.346 nan 8.240 nan 0.000 0.459 86 Y N 2.836 123.075 120.300 -0.101 0.000 2.504 86 Y HA 0.346 4.900 4.550 0.008 0.000 0.351 86 Y C 0.139 176.082 175.900 0.072 0.000 0.988 86 Y CA -0.833 57.319 58.100 0.085 0.000 1.239 86 Y CB 0.009 38.579 38.460 0.183 0.000 1.128 86 Y HN 0.586 nan 8.280 nan 0.000 0.525 87 Y N 1.849 122.375 120.300 0.377 0.000 2.335 87 Y HA 0.471 5.025 4.550 0.006 0.000 0.323 87 Y C 0.273 176.288 175.900 0.191 0.000 1.224 87 Y CA -0.830 57.455 58.100 0.309 0.000 1.241 87 Y CB 1.307 39.941 38.460 0.290 0.000 1.235 87 Y HN 0.607 nan 8.280 nan 0.000 0.492 88 c N 4.231 122.871 118.600 0.066 0.000 2.441 88 c HA 0.643 5.217 4.570 0.008 0.000 0.318 88 c C -1.202 172.718 174.090 -0.284 0.000 1.222 88 c CA -0.279 55.679 56.329 -0.618 0.000 1.474 88 c CB 0.811 42.565 42.510 -1.261 0.000 2.125 88 c HN 0.896 nan 8.230 nan 0.000 0.479 89 Q N 3.643 123.206 119.800 -0.395 0.000 2.359 89 Q HA 0.511 4.856 4.340 0.008 0.000 0.274 89 Q C -1.440 174.326 176.000 -0.390 0.000 1.074 89 Q CA -0.186 55.382 55.803 -0.391 0.000 0.810 89 Q CB 2.329 30.716 28.738 -0.584 0.000 1.342 89 Q HN 0.928 nan 8.270 nan 0.000 0.427 90 Q N 1.667 121.254 119.800 -0.355 0.000 2.235 90 Q HA 0.353 4.697 4.340 0.008 0.000 0.250 90 Q C -1.132 174.742 176.000 -0.210 0.000 0.909 90 Q CA -0.116 55.496 55.803 -0.319 0.000 0.910 90 Q CB 0.799 29.371 28.738 -0.278 0.000 1.223 90 Q HN 0.691 nan 8.270 nan 0.000 0.432 91 H N 0.039 118.991 119.070 -0.197 0.000 2.336 91 H HA 0.436 4.997 4.556 0.007 0.000 0.230 91 H C -0.778 174.385 175.328 -0.275 0.000 1.426 91 H CA -0.619 55.291 56.048 -0.229 0.000 1.359 91 H CB 0.121 29.780 29.762 -0.171 0.000 1.555 91 H HN 0.814 nan 8.280 nan 0.000 0.512 92 N N 1.543 120.091 118.700 -0.254 0.000 2.211 92 N HA 0.003 4.748 4.740 0.008 0.000 0.216 92 N C -0.523 174.826 175.510 -0.269 0.000 1.240 92 N CA 0.403 53.293 53.050 -0.267 0.000 0.895 92 N CB 1.407 39.841 38.487 -0.088 0.000 1.102 92 N HN 0.817 nan 8.380 nan 0.000 0.498 93 E N -0.885 119.127 120.200 -0.313 0.000 2.401 93 E HA 0.188 4.542 4.350 0.008 0.000 0.280 93 E C -1.686 174.685 176.600 -0.382 0.000 1.039 93 E CA -0.825 55.383 56.400 -0.320 0.000 0.814 93 E CB 0.538 30.158 29.700 -0.133 0.000 1.275 93 E HN -0.032 nan 8.360 nan 0.000 0.448 94 Y N 0.771 121.050 120.300 -0.036 0.000 2.354 94 Y HA 0.432 4.985 4.550 0.006 0.000 0.322 94 Y C -1.589 174.297 175.900 -0.023 0.000 1.253 94 Y CA -1.537 56.544 58.100 -0.031 0.000 1.272 94 Y CB 0.599 39.043 38.460 -0.026 0.000 1.255 94 Y HN 0.413 nan 8.280 nan 0.000 0.500 95 P HA 0.207 nan 4.420 nan 0.000 0.276 95 P C -1.077 176.269 177.300 0.076 0.000 1.244 95 P CA -0.454 62.754 63.100 0.181 0.000 0.801 95 P CB 1.102 32.868 31.700 0.110 0.000 1.006 96 L N 1.469 122.740 121.223 0.080 0.000 2.455 96 L HA 0.210 4.555 4.340 0.008 0.000 0.272 96 L C 1.058 177.871 176.870 -0.096 0.000 1.174 96 L CA 0.245 55.039 54.840 -0.076 0.000 0.869 96 L CB 0.001 42.009 42.059 -0.086 0.000 1.130 96 L HN 0.523 nan 8.230 nan 0.000 0.474 97 T N -0.585 113.859 114.554 -0.184 0.000 2.887 97 T HA 0.692 5.047 4.350 0.008 0.000 0.288 97 T C -0.460 174.100 174.700 -0.234 0.000 1.021 97 T CA -0.708 61.336 62.100 -0.093 0.000 1.000 97 T CB 1.604 70.454 68.868 -0.030 0.000 1.034 97 T HN 0.118 nan 8.240 nan 0.000 0.467 98 F N 0.008 119.955 119.950 -0.005 0.000 2.585 98 F HA 0.781 5.312 4.527 0.007 0.000 0.350 98 F C 1.282 177.099 175.800 0.027 0.000 1.074 98 F CA -0.537 57.469 58.000 0.010 0.000 1.032 98 F CB 1.087 40.094 39.000 0.011 0.000 1.330 98 F HN 0.952 nan 8.300 nan 0.000 0.495 99 G N -0.527 108.458 108.800 0.309 0.000 2.606 99 G HA2 0.366 4.330 3.960 0.008 0.000 0.262 99 G HA3 0.366 4.330 3.960 0.008 0.000 0.262 99 G C -0.168 174.895 174.900 0.273 0.000 1.394 99 G CA -0.328 44.894 45.100 0.203 0.000 1.044 99 G HN 0.584 nan 8.290 nan 0.000 0.553 100 Q N -0.779 119.141 119.800 0.201 0.000 2.217 100 Q HA 0.368 4.713 4.340 0.008 0.000 0.217 100 Q C 0.771 176.837 176.000 0.111 0.000 0.844 100 Q CA 0.755 56.675 55.803 0.196 0.000 0.957 100 Q CB 0.543 29.354 28.738 0.121 0.000 1.127 100 Q HN 1.646 nan 8.270 nan 0.000 0.503 101 G N 1.577 110.367 108.800 -0.017 0.000 2.796 101 G HA2 -0.175 3.790 3.960 0.008 0.000 0.571 101 G HA3 -0.175 3.790 3.960 0.008 0.000 0.571 101 G C -0.428 174.398 174.900 -0.124 0.000 1.370 101 G CA -0.201 44.674 45.100 -0.375 0.000 0.856 101 G HN 0.809 nan 8.290 nan 0.000 0.538 102 T N -2.273 112.214 114.554 -0.110 0.000 3.578 102 T HA 0.591 4.946 4.350 0.008 0.000 0.329 102 T C -0.638 174.099 174.700 0.062 0.000 0.913 102 T CA -0.728 61.391 62.100 0.032 0.000 1.029 102 T CB 1.452 70.389 68.868 0.115 0.000 1.045 102 T HN 0.709 nan 8.240 nan 0.000 0.460 103 K N 2.473 122.904 120.400 0.051 0.000 2.402 103 K HA 0.449 4.773 4.320 0.008 0.000 0.285 103 K C -0.185 176.519 176.600 0.173 0.000 1.054 103 K CA -0.327 56.011 56.287 0.085 0.000 1.001 103 K CB 0.604 33.166 32.500 0.103 0.000 0.946 103 K HN 0.574 nan 8.250 nan 0.000 0.473 104 V N 3.962 124.020 119.914 0.241 0.000 2.333 104 V HA 0.158 4.283 4.120 0.008 0.000 0.274 104 V C 0.080 176.392 176.094 0.362 0.000 1.028 104 V CA -0.596 61.871 62.300 0.278 0.000 0.851 104 V CB 0.725 32.740 31.823 0.321 0.000 1.000 104 V HN 0.672 nan 8.190 nan 0.000 0.456 105 E N 3.966 124.356 120.200 0.317 0.000 2.204 105 E HA 0.535 4.890 4.350 0.008 0.000 0.276 105 E C -0.690 176.029 176.600 0.199 0.000 0.974 105 E CA -0.652 55.948 56.400 0.333 0.000 0.815 105 E CB 2.307 32.202 29.700 0.325 0.000 1.119 105 E HN 0.569 nan 8.360 nan 0.000 0.393 106 I N 3.260 123.892 120.570 0.102 0.000 2.322 106 I HA 0.103 4.278 4.170 0.008 0.000 0.292 106 I C 0.262 176.349 176.117 -0.051 0.000 1.060 106 I CA -0.158 61.149 61.300 0.011 0.000 1.309 106 I CB 0.347 38.313 38.000 -0.057 0.000 1.415 106 I HN 0.232 nan 8.210 nan 0.000 0.492 107 K N 7.499 127.908 120.400 0.016 0.000 2.322 107 K HA 0.299 4.624 4.320 0.008 0.000 0.283 107 K C 0.098 176.608 176.600 -0.149 0.000 1.042 107 K CA -0.158 56.152 56.287 0.039 0.000 0.958 107 K CB 0.870 33.443 32.500 0.122 0.000 0.984 107 K HN 0.643 nan 8.250 nan 0.000 0.473 108 R N -0.010 120.269 120.500 -0.368 0.000 3.212 108 R HA 0.405 4.749 4.340 0.008 0.000 0.240 108 R C -0.533 175.730 176.300 -0.062 0.000 1.470 108 R CA -0.927 55.002 56.100 -0.286 0.000 1.041 108 R CB 0.129 30.157 30.300 -0.453 0.000 1.494 108 R HN 0.508 nan 8.270 nan 0.000 0.502 109 T N -0.945 113.595 114.554 -0.024 0.000 2.874 109 T HA 0.389 4.744 4.350 0.008 0.000 0.281 109 T C 0.608 175.418 174.700 0.183 0.000 0.994 109 T CA -0.846 61.300 62.100 0.077 0.000 1.015 109 T CB 1.174 70.068 68.868 0.043 0.000 1.028 109 T HN 0.301 nan 8.240 nan 0.000 0.523 110 V N 1.295 121.321 119.914 0.187 0.000 2.901 110 V HA 0.447 4.572 4.120 0.008 0.000 0.307 110 V C 0.760 176.990 176.094 0.227 0.000 1.084 110 V CA 0.086 62.518 62.300 0.221 0.000 1.184 110 V CB 0.057 31.937 31.823 0.095 0.000 0.941 110 V HN 1.275 nan 8.190 nan 0.000 0.493 111 A N 3.520 126.532 122.820 0.321 0.000 2.398 111 A HA 0.818 5.143 4.320 0.008 0.000 0.301 111 A C -0.185 177.621 177.584 0.370 0.000 1.041 111 A CA -0.240 51.983 52.037 0.310 0.000 0.711 111 A CB 1.434 20.634 19.000 0.334 0.000 1.240 111 A HN 1.386 nan 8.150 nan 0.000 0.420 112 A N 4.387 127.357 122.820 0.251 0.000 2.320 112 A HA 0.709 5.033 4.320 0.008 0.000 0.287 112 A C -2.244 175.462 177.584 0.204 0.000 1.181 112 A CA -1.383 50.788 52.037 0.222 0.000 0.831 112 A CB -0.222 18.850 19.000 0.120 0.000 1.102 112 A HN 0.597 nan 8.150 nan 0.000 0.513 113 P HA 0.196 nan 4.420 nan 0.000 0.279 113 P C -0.578 176.763 177.300 0.068 0.000 1.239 113 P CA -0.149 63.010 63.100 0.098 0.000 0.789 113 P CB 1.160 32.687 31.700 -0.287 0.000 0.933 114 S N 1.736 117.520 115.700 0.140 0.000 2.404 114 S HA 0.256 4.730 4.470 0.008 0.000 0.309 114 S C 0.439 175.059 174.600 0.034 0.000 1.076 114 S CA -0.644 57.590 58.200 0.056 0.000 1.095 114 S CB 0.241 63.551 63.200 0.183 0.000 0.972 114 S HN 0.208 nan 8.310 nan 0.000 0.484 115 V N 4.458 124.287 119.914 -0.142 0.000 2.775 115 V HA 0.469 4.594 4.120 0.008 0.000 0.299 115 V C -0.371 175.544 176.094 -0.298 0.000 1.062 115 V CA 0.063 62.302 62.300 -0.102 0.000 1.063 115 V CB 0.109 31.855 31.823 -0.129 0.000 0.994 115 V HN 0.718 nan 8.190 nan 0.000 0.483 116 F N 3.217 123.158 119.950 -0.015 0.000 2.645 116 F HA 0.710 5.242 4.527 0.008 0.000 0.310 116 F C -0.411 175.311 175.800 -0.129 0.000 1.102 116 F CA -0.662 57.273 58.000 -0.109 0.000 0.952 116 F CB 2.002 40.929 39.000 -0.122 0.000 1.326 116 F HN 0.336 nan 8.300 nan 0.000 0.456 117 I N 1.714 122.226 120.570 -0.097 0.000 2.569 117 I HA 0.566 4.741 4.170 0.008 0.000 0.290 117 I C -1.954 173.998 176.117 -0.275 0.000 1.088 117 I CA -0.402 60.903 61.300 0.009 0.000 1.047 117 I CB 1.218 39.344 38.000 0.209 0.000 1.237 117 I HN 0.405 nan 8.210 nan 0.000 0.421 118 F N 7.686 127.731 119.950 0.158 0.000 2.426 118 F HA 0.581 5.113 4.527 0.008 0.000 0.348 118 F C -2.316 173.377 175.800 -0.177 0.000 1.124 118 F CA -2.363 55.629 58.000 -0.014 0.000 1.008 118 F CB 1.205 40.203 39.000 -0.003 0.000 1.139 118 F HN 0.227 nan 8.300 nan 0.000 0.452 119 P HA 0.215 nan 4.420 nan 0.000 0.282 119 P C -2.428 174.701 177.300 -0.285 0.000 1.262 119 P CA -1.086 61.582 63.100 -0.720 0.000 0.773 119 P CB 0.298 31.396 31.700 -1.004 0.000 0.879 120 P HA -0.080 nan 4.420 nan 0.000 0.265 120 P C -0.102 177.094 177.300 -0.174 0.000 1.167 120 P CA 0.558 63.497 63.100 -0.268 0.000 0.760 120 P CB 0.126 31.518 31.700 -0.513 0.000 0.783 121 S N 1.217 116.841 115.700 -0.126 0.000 2.580 121 S HA 0.128 4.603 4.470 0.008 0.000 0.274 121 S C 0.706 175.267 174.600 -0.066 0.000 1.329 121 S CA -0.577 57.576 58.200 -0.077 0.000 1.036 121 S CB 0.725 63.886 63.200 -0.065 0.000 0.919 121 S HN 0.346 nan 8.310 nan 0.000 0.515 122 D N 0.890 121.271 120.400 -0.030 0.000 2.310 122 D HA -0.085 4.559 4.640 0.008 0.000 0.212 122 D C 1.550 177.839 176.300 -0.018 0.000 0.965 122 D CA 0.930 54.925 54.000 -0.009 0.000 0.879 122 D CB -0.159 40.648 40.800 0.013 0.000 0.921 122 D HN 0.893 nan 8.370 nan 0.000 0.510 123 E N 0.363 120.546 120.200 -0.028 0.000 2.208 123 E HA -0.153 4.202 4.350 0.008 0.000 0.193 123 E C 1.830 178.408 176.600 -0.037 0.000 0.988 123 E CA 0.563 56.946 56.400 -0.028 0.000 0.828 123 E CB 0.150 29.832 29.700 -0.030 0.000 0.763 123 E HN 0.212 nan 8.360 nan 0.000 0.478 124 Q N -0.298 119.469 119.800 -0.055 0.000 2.398 124 Q HA -0.036 4.309 4.340 0.008 0.000 0.204 124 Q C 1.752 177.714 176.000 -0.065 0.000 0.932 124 Q CA 0.074 55.836 55.803 -0.068 0.000 0.916 124 Q CB 0.309 28.987 28.738 -0.100 0.000 1.024 124 Q HN 0.272 nan 8.270 nan 0.000 0.504 125 L N 0.819 122.011 121.223 -0.051 0.000 2.109 125 L HA -0.088 4.257 4.340 0.008 0.000 0.207 125 L C 1.663 178.531 176.870 -0.004 0.000 1.086 125 L CA 1.559 56.385 54.840 -0.023 0.000 0.760 125 L CB -0.027 42.042 42.059 0.017 0.000 0.910 125 L HN -0.019 nan 8.230 nan 0.000 0.437 126 K N -1.504 118.892 120.400 -0.006 0.000 2.611 126 K HA -0.003 4.321 4.320 0.008 0.000 0.193 126 K C 1.835 178.431 176.600 -0.008 0.000 1.026 126 K CA 0.573 56.859 56.287 -0.002 0.000 1.063 126 K CB -0.000 32.498 32.500 -0.002 0.000 0.839 126 K HN 0.181 nan 8.250 nan 0.000 0.505 127 S N -1.090 114.601 115.700 -0.016 0.000 2.527 127 S HA 0.134 4.609 4.470 0.008 0.000 0.227 127 S C 1.251 175.843 174.600 -0.014 0.000 1.059 127 S CA 0.811 59.000 58.200 -0.019 0.000 0.919 127 S CB 0.493 63.675 63.200 -0.030 0.000 0.805 127 S HN 0.457 nan 8.310 nan 0.000 0.500 128 G N 0.175 108.968 108.800 -0.013 0.000 2.192 128 G HA2 -0.123 3.842 3.960 0.008 0.000 0.193 128 G HA3 -0.123 3.842 3.960 0.008 0.000 0.193 128 G C 0.066 174.958 174.900 -0.013 0.000 0.999 128 G CA 0.141 45.239 45.100 -0.003 0.000 0.659 128 G HN 0.615 nan 8.290 nan 0.000 0.503 129 T N 0.493 115.024 114.554 -0.038 0.000 2.861 129 T HA 0.770 5.125 4.350 0.008 0.000 0.287 129 T C -0.171 174.461 174.700 -0.114 0.000 1.003 129 T CA 0.378 62.442 62.100 -0.059 0.000 0.977 129 T CB 1.998 70.831 68.868 -0.057 0.000 0.996 129 T HN 1.419 nan 8.240 nan 0.000 0.448 130 A N 2.004 124.729 122.820 -0.158 0.000 2.331 130 A HA 0.786 5.111 4.320 0.008 0.000 0.320 130 A C -0.279 177.142 177.584 -0.271 0.000 1.138 130 A CA -0.715 51.141 52.037 -0.303 0.000 0.790 130 A CB 1.062 19.739 19.000 -0.539 0.000 1.206 130 A HN 0.658 nan 8.150 nan 0.000 0.470 131 S N 1.273 116.810 115.700 -0.272 0.000 2.774 131 S HA 0.428 4.903 4.470 0.008 0.000 0.297 131 S C -0.520 173.942 174.600 -0.231 0.000 1.143 131 S CA -0.442 57.619 58.200 -0.231 0.000 1.090 131 S CB 1.222 64.325 63.200 -0.161 0.000 1.019 131 S HN 0.611 nan 8.310 nan 0.000 0.482 132 V N 3.850 123.593 119.914 -0.285 0.000 2.461 132 V HA 0.377 4.502 4.120 0.008 0.000 0.275 132 V C -0.030 176.018 176.094 -0.076 0.000 1.047 132 V CA -0.538 61.657 62.300 -0.174 0.000 0.955 132 V CB 1.144 32.828 31.823 -0.232 0.000 0.988 132 V HN 0.623 nan 8.190 nan 0.000 0.471 133 V N 4.565 124.583 119.914 0.173 0.000 2.357 133 V HA 0.318 4.442 4.120 0.008 0.000 0.284 133 V C 0.006 176.448 176.094 0.581 0.000 1.018 133 V CA -0.454 62.022 62.300 0.294 0.000 0.841 133 V CB 1.498 33.392 31.823 0.118 0.000 0.991 133 V HN 1.010 nan 8.190 nan 0.000 0.437 134 c N 7.053 126.038 118.600 0.643 0.000 2.319 134 c HA 0.813 5.388 4.570 0.008 0.000 0.335 134 c C -0.288 174.040 174.090 0.396 0.000 1.274 134 c CA -0.524 56.116 56.329 0.519 0.000 1.806 134 c CB 0.523 43.240 42.510 0.345 0.000 2.329 134 c HN 0.854 nan 8.230 nan 0.000 0.524 135 L N 6.979 128.448 121.223 0.409 0.000 2.346 135 L HA 0.773 5.118 4.340 0.008 0.000 0.276 135 L C -1.202 175.874 176.870 0.342 0.000 1.006 135 L CA -0.182 54.882 54.840 0.374 0.000 0.817 135 L CB 1.424 43.746 42.059 0.439 0.000 1.272 135 L HN 0.656 nan 8.230 nan 0.000 0.421 136 L N 4.843 126.246 121.223 0.300 0.000 2.372 136 L HA 0.540 4.885 4.340 0.008 0.000 0.273 136 L C -0.495 176.630 176.870 0.426 0.000 0.989 136 L CA -0.480 54.534 54.840 0.290 0.000 0.841 136 L CB 1.303 43.442 42.059 0.133 0.000 1.225 136 L HN 0.690 nan 8.230 nan 0.000 0.414 137 N N 2.873 121.812 118.700 0.399 0.000 2.417 137 N HA 0.233 4.978 4.740 0.008 0.000 0.300 137 N C -0.462 175.227 175.510 0.297 0.000 1.102 137 N CA -0.638 52.598 53.050 0.309 0.000 0.886 137 N CB 0.901 39.539 38.487 0.251 0.000 1.203 137 N HN 0.606 nan 8.380 nan 0.000 0.496 138 N N 1.948 120.735 118.700 0.145 0.000 2.666 138 N HA -0.229 4.515 4.740 0.008 0.000 0.274 138 N C -1.221 174.401 175.510 0.186 0.000 1.043 138 N CA 1.085 54.185 53.050 0.083 0.000 0.782 138 N CB -1.327 37.211 38.487 0.085 0.000 0.912 138 N HN 0.420 nan 8.380 nan 0.000 0.556 139 F N -1.232 118.793 119.950 0.126 0.000 2.631 139 F HA 0.856 5.388 4.527 0.007 0.000 0.328 139 F C -0.528 175.452 175.800 0.300 0.000 1.067 139 F CA -1.458 56.625 58.000 0.138 0.000 0.969 139 F CB 1.440 40.395 39.000 -0.073 0.000 1.332 139 F HN 0.053 nan 8.300 nan 0.000 0.490 140 Y N 1.451 122.057 120.300 0.510 0.000 2.521 140 Y HA 0.424 4.979 4.550 0.008 0.000 0.326 140 Y C -2.868 173.301 175.900 0.449 0.000 1.176 140 Y CA -1.890 56.445 58.100 0.392 0.000 1.079 140 Y CB 2.069 40.676 38.460 0.245 0.000 1.341 140 Y HN 0.582 nan 8.280 nan 0.000 0.456 141 P HA 0.032 nan 4.420 nan 0.000 0.286 141 P C -0.024 177.094 177.300 -0.303 0.000 1.278 141 P CA 0.329 62.889 63.100 -0.900 0.000 0.785 141 P CB 0.873 32.214 31.700 -0.598 0.000 1.269 142 R N -0.648 119.493 120.500 -0.598 0.000 2.210 142 R HA 0.022 4.367 4.340 0.008 0.000 0.203 142 R C 0.483 176.727 176.300 -0.093 0.000 1.010 142 R CA 0.404 56.117 56.100 -0.645 0.000 1.008 142 R CB 0.003 29.570 30.300 -1.222 0.000 0.923 142 R HN 0.462 nan 8.270 nan 0.000 0.469 143 E N 0.715 120.875 120.200 -0.067 0.000 2.299 143 E HA 0.323 4.677 4.350 0.008 0.000 0.272 143 E C -1.085 175.568 176.600 0.089 0.000 1.043 143 E CA 0.056 56.459 56.400 0.004 0.000 0.895 143 E CB 1.470 31.152 29.700 -0.030 0.000 1.011 143 E HN 0.328 nan 8.360 nan 0.000 0.432 144 A N 3.694 126.526 122.820 0.021 0.000 2.530 144 A HA 0.301 4.626 4.320 0.008 0.000 0.297 144 A C -1.020 176.522 177.584 -0.070 0.000 1.059 144 A CA -0.858 51.150 52.037 -0.049 0.000 0.782 144 A CB 1.104 19.843 19.000 -0.434 0.000 1.301 144 A HN 0.506 nan 8.150 nan 0.000 0.394 145 K N 1.531 121.896 120.400 -0.057 0.000 2.144 145 K HA 0.698 5.023 4.320 0.008 0.000 0.270 145 K C -1.077 175.471 176.600 -0.088 0.000 1.005 145 K CA -0.320 55.935 56.287 -0.052 0.000 0.932 145 K CB 1.178 33.656 32.500 -0.038 0.000 1.021 145 K HN 0.492 nan 8.250 nan 0.000 0.462 146 V N 3.460 123.330 119.914 -0.073 0.000 2.588 146 V HA 0.240 4.365 4.120 0.008 0.000 0.304 146 V C -1.082 174.929 176.094 -0.137 0.000 1.042 146 V CA -0.791 61.427 62.300 -0.136 0.000 0.877 146 V CB 1.655 33.418 31.823 -0.101 0.000 0.996 146 V HN 0.781 nan 8.190 nan 0.000 0.425 147 Q N 2.997 122.661 119.800 -0.227 0.000 2.325 147 Q HA 0.484 4.829 4.340 0.008 0.000 0.270 147 Q C -1.741 174.096 176.000 -0.272 0.000 1.020 147 Q CA -0.235 55.477 55.803 -0.152 0.000 0.785 147 Q CB 1.535 30.216 28.738 -0.095 0.000 1.259 147 Q HN 0.663 nan 8.270 nan 0.000 0.452 148 W N 3.646 124.963 121.300 0.029 0.000 2.351 148 W HA 0.492 5.157 4.660 0.007 0.000 0.311 148 W C -0.168 176.363 176.519 0.020 0.000 1.168 148 W CA -0.419 56.953 57.345 0.046 0.000 1.200 148 W CB 1.226 30.729 29.460 0.070 0.000 1.221 148 W HN 0.330 nan 8.180 nan 0.000 0.519 149 K N 3.011 123.547 120.400 0.226 0.000 2.579 149 K HA 0.376 4.700 4.320 0.008 0.000 0.250 149 K C -1.279 175.344 176.600 0.038 0.000 0.952 149 K CA -0.788 55.552 56.287 0.089 0.000 0.857 149 K CB 1.931 34.430 32.500 -0.003 0.000 1.123 149 K HN 0.127 nan 8.250 nan 0.000 0.433 150 V N 4.147 124.028 119.914 -0.054 0.000 2.320 150 V HA 0.057 4.181 4.120 0.008 0.000 0.265 150 V C -0.079 175.805 176.094 -0.350 0.000 1.048 150 V CA -0.365 61.740 62.300 -0.325 0.000 0.865 150 V CB 0.424 32.016 31.823 -0.386 0.000 1.043 150 V HN 0.869 nan 8.190 nan 0.000 0.474 151 D N 4.536 124.747 120.400 -0.315 0.000 2.746 151 D HA -0.226 4.418 4.640 0.008 0.000 0.241 151 D C 0.790 177.004 176.300 -0.143 0.000 1.140 151 D CA 1.088 54.961 54.000 -0.211 0.000 0.707 151 D CB -0.963 39.718 40.800 -0.198 0.000 1.034 151 D HN 0.995 nan 8.370 nan 0.000 0.423 152 N N -2.230 116.402 118.700 -0.112 0.000 2.741 152 N HA -0.248 4.497 4.740 0.008 0.000 0.250 152 N C -0.147 175.325 175.510 -0.065 0.000 1.115 152 N CA 0.705 53.710 53.050 -0.075 0.000 0.724 152 N CB -0.506 37.943 38.487 -0.062 0.000 1.090 152 N HN 0.474 nan 8.380 nan 0.000 0.558 153 A N 0.759 123.532 122.820 -0.078 0.000 2.273 153 A HA 0.605 4.930 4.320 0.008 0.000 0.315 153 A C -0.046 177.532 177.584 -0.010 0.000 1.256 153 A CA -0.430 51.572 52.037 -0.058 0.000 0.851 153 A CB 0.714 19.650 19.000 -0.107 0.000 1.172 153 A HN 0.185 nan 8.150 nan 0.000 0.508 154 L N 3.459 124.687 121.223 0.009 0.000 2.433 154 L HA 0.126 4.471 4.340 0.008 0.000 0.284 154 L C 0.368 177.278 176.870 0.067 0.000 1.120 154 L CA 0.437 55.304 54.840 0.045 0.000 0.879 154 L CB 0.213 42.289 42.059 0.029 0.000 1.232 154 L HN 0.573 nan 8.230 nan 0.000 0.454 155 Q N 2.347 122.219 119.800 0.121 0.000 2.359 155 Q HA 0.105 4.449 4.340 0.008 0.000 0.249 155 Q C 0.192 176.260 176.000 0.114 0.000 1.181 155 Q CA 0.142 56.016 55.803 0.118 0.000 0.897 155 Q CB 0.690 29.523 28.738 0.159 0.000 1.424 155 Q HN 0.523 nan 8.270 nan 0.000 0.478 156 S N 0.442 116.186 115.700 0.073 0.000 2.525 156 S HA 0.595 5.070 4.470 0.008 0.000 0.290 156 S C 1.044 175.673 174.600 0.048 0.000 1.152 156 S CA 0.515 58.753 58.200 0.064 0.000 1.072 156 S CB 0.964 64.194 63.200 0.049 0.000 1.027 156 S HN 0.860 nan 8.310 nan 0.000 0.500 157 G N 3.616 112.445 108.800 0.047 0.000 2.253 157 G HA2 -0.249 3.715 3.960 0.008 0.000 0.251 157 G HA3 -0.249 3.715 3.960 0.008 0.000 0.251 157 G C 0.111 175.025 174.900 0.024 0.000 0.998 157 G CA 0.363 45.483 45.100 0.033 0.000 0.621 157 G HN 1.050 nan 8.290 nan 0.000 0.524 158 N N 0.466 119.178 118.700 0.020 0.000 2.699 158 N HA 0.500 5.245 4.740 0.008 0.000 0.317 158 N C -0.380 175.105 175.510 -0.042 0.000 1.661 158 N CA 0.414 53.458 53.050 -0.010 0.000 0.979 158 N CB 0.575 39.053 38.487 -0.015 0.000 1.329 158 N HN 0.371 nan 8.380 nan 0.000 0.497 159 S N -0.417 115.281 115.700 -0.003 0.000 2.550 159 S HA 0.513 4.988 4.470 0.008 0.000 0.270 159 S C -1.078 173.552 174.600 0.050 0.000 1.145 159 S CA -0.815 57.387 58.200 0.004 0.000 0.852 159 S CB 2.555 65.822 63.200 0.112 0.000 1.119 159 S HN 0.295 nan 8.310 nan 0.000 0.465 160 Q N 0.394 120.233 119.800 0.064 0.000 2.340 160 Q HA 0.420 4.765 4.340 0.008 0.000 0.276 160 Q C -1.636 174.427 176.000 0.104 0.000 1.048 160 Q CA -0.578 55.267 55.803 0.071 0.000 0.832 160 Q CB 2.704 31.465 28.738 0.039 0.000 1.373 160 Q HN 0.670 nan 8.270 nan 0.000 0.409 161 E N 0.613 120.875 120.200 0.103 0.000 2.212 161 E HA 0.535 4.890 4.350 0.008 0.000 0.268 161 E C -1.140 175.519 176.600 0.099 0.000 0.902 161 E CA -0.671 55.800 56.400 0.118 0.000 0.779 161 E CB 2.149 31.924 29.700 0.124 0.000 1.172 161 E HN 0.245 nan 8.360 nan 0.000 0.409 162 S N 1.636 117.400 115.700 0.107 0.000 2.667 162 S HA 0.262 4.737 4.470 0.008 0.000 0.304 162 S C -0.498 174.168 174.600 0.109 0.000 1.135 162 S CA -0.636 57.619 58.200 0.092 0.000 1.125 162 S CB 0.800 64.043 63.200 0.071 0.000 0.996 162 S HN 0.248 nan 8.310 nan 0.000 0.474 163 V N 2.993 122.975 119.914 0.114 0.000 2.432 163 V HA 0.420 4.545 4.120 0.008 0.000 0.275 163 V C 0.975 177.143 176.094 0.124 0.000 1.043 163 V CA -0.616 61.765 62.300 0.135 0.000 0.925 163 V CB 1.428 33.339 31.823 0.147 0.000 0.985 163 V HN 0.737 nan 8.190 nan 0.000 0.466 164 T N 3.530 118.146 114.554 0.103 0.000 2.849 164 T HA 0.210 4.564 4.350 0.008 0.000 0.284 164 T C 0.205 174.944 174.700 0.065 0.000 1.004 164 T CA -0.502 61.636 62.100 0.063 0.000 1.021 164 T CB 0.592 69.464 68.868 0.007 0.000 1.013 164 T HN 0.775 nan 8.240 nan 0.000 0.527 165 E N 1.930 122.159 120.200 0.047 0.000 2.371 165 E HA 0.134 4.489 4.350 0.008 0.000 0.257 165 E C 0.344 176.786 176.600 -0.263 0.000 1.134 165 E CA -0.255 56.185 56.400 0.067 0.000 0.919 165 E CB 0.464 30.319 29.700 0.258 0.000 1.025 165 E HN 0.636 nan 8.360 nan 0.000 0.438 166 Q N 0.650 120.021 119.800 -0.715 0.000 2.479 166 Q HA -0.061 4.284 4.340 0.008 0.000 0.267 166 Q C -0.554 175.061 176.000 -0.642 0.000 1.071 166 Q CA 0.557 55.664 55.803 -1.159 0.000 0.935 166 Q CB 0.374 28.028 28.738 -1.808 0.000 1.295 166 Q HN 0.333 nan 8.270 nan 0.000 0.476 167 D N -0.735 119.375 120.400 -0.484 0.000 2.304 167 D HA 0.025 4.670 4.640 0.008 0.000 0.250 167 D C 0.635 176.832 176.300 -0.172 0.000 1.107 167 D CA 0.077 53.937 54.000 -0.233 0.000 0.885 167 D CB 0.899 41.594 40.800 -0.174 0.000 1.192 167 D HN 0.481 nan 8.370 nan 0.000 0.436 168 S N 2.742 118.427 115.700 -0.025 0.000 2.469 168 S HA -0.153 4.322 4.470 0.008 0.000 0.238 168 S C 1.090 175.699 174.600 0.015 0.000 0.998 168 S CA 0.901 59.136 58.200 0.057 0.000 0.957 168 S CB 0.025 63.274 63.200 0.083 0.000 0.764 168 S HN 0.481 nan 8.310 nan 0.000 0.514 169 K N 1.019 121.403 120.400 -0.027 0.000 2.378 169 K HA 0.172 4.497 4.320 0.008 0.000 0.222 169 K C 1.729 178.294 176.600 -0.058 0.000 1.178 169 K CA 0.692 56.963 56.287 -0.027 0.000 0.827 169 K CB -0.403 32.087 32.500 -0.016 0.000 1.412 169 K HN 0.287 nan 8.250 nan 0.000 0.443 170 D N 0.502 120.858 120.400 -0.072 0.000 2.264 170 D HA -0.089 4.556 4.640 0.008 0.000 0.208 170 D C 0.110 176.324 176.300 -0.142 0.000 0.966 170 D CA 1.208 55.156 54.000 -0.086 0.000 0.864 170 D CB 0.204 40.966 40.800 -0.063 0.000 0.933 170 D HN 0.141 nan 8.370 nan 0.000 0.499 171 S N -1.931 113.643 115.700 -0.209 0.000 2.857 171 S HA -0.193 4.282 4.470 0.008 0.000 0.268 171 S C 0.461 174.853 174.600 -0.347 0.000 1.297 171 S CA 1.076 59.086 58.200 -0.316 0.000 1.280 171 S CB -2.423 60.594 63.200 -0.306 0.000 1.562 171 S HN 0.778 nan 8.310 nan 0.000 0.661 172 T N -0.378 114.027 114.554 -0.248 0.000 2.943 172 T HA 0.752 5.107 4.350 0.008 0.000 0.284 172 T C -0.030 174.491 174.700 -0.298 0.000 1.015 172 T CA -0.636 61.385 62.100 -0.132 0.000 1.042 172 T CB 1.035 69.890 68.868 -0.023 0.000 1.055 172 T HN 0.145 nan 8.240 nan 0.000 0.500 173 Y N 0.221 120.303 120.300 -0.363 0.000 2.418 173 Y HA 0.682 5.236 4.550 0.007 0.000 0.327 173 Y C 0.982 176.446 175.900 -0.726 0.000 1.309 173 Y CA -0.982 56.804 58.100 -0.524 0.000 1.423 173 Y CB 1.213 39.302 38.460 -0.618 0.000 1.423 173 Y HN 0.805 nan 8.280 nan 0.000 0.532 174 S N 0.363 115.863 115.700 -0.333 0.000 2.550 174 S HA 0.653 5.128 4.470 0.008 0.000 0.270 174 S C -1.745 172.912 174.600 0.095 0.000 1.145 174 S CA -0.792 57.344 58.200 -0.106 0.000 0.852 174 S CB 1.946 65.148 63.200 0.002 0.000 1.119 174 S HN 0.569 nan 8.310 nan 0.000 0.465 175 L N 1.148 122.556 121.223 0.309 0.000 2.359 175 L HA 0.902 5.247 4.340 0.008 0.000 0.256 175 L C -1.251 175.752 176.870 0.221 0.000 1.026 175 L CA -0.286 54.717 54.840 0.273 0.000 0.828 175 L CB 2.188 44.463 42.059 0.360 0.000 1.406 175 L HN 0.711 nan 8.230 nan 0.000 0.413 176 S N 1.322 117.131 115.700 0.181 0.000 2.720 176 S HA 0.508 4.983 4.470 0.008 0.000 0.278 176 S C -1.426 173.286 174.600 0.186 0.000 1.172 176 S CA -0.361 57.944 58.200 0.176 0.000 1.019 176 S CB 1.524 64.795 63.200 0.119 0.000 1.049 176 S HN 0.661 nan 8.310 nan 0.000 0.483 177 S N 3.405 119.260 115.700 0.258 0.000 2.482 177 S HA 0.819 5.294 4.470 0.008 0.000 0.303 177 S C -0.551 174.269 174.600 0.367 0.000 1.091 177 S CA -0.222 58.172 58.200 0.324 0.000 1.057 177 S CB 1.286 64.749 63.200 0.438 0.000 1.031 177 S HN 0.772 nan 8.310 nan 0.000 0.485 178 T N 4.106 118.766 114.554 0.177 0.000 2.908 178 T HA 0.604 4.959 4.350 0.008 0.000 0.290 178 T C -1.374 173.147 174.700 -0.299 0.000 1.034 178 T CA -0.538 61.547 62.100 -0.025 0.000 1.010 178 T CB 1.420 70.266 68.868 -0.035 0.000 1.068 178 T HN 0.512 nan 8.240 nan 0.000 0.481 179 L N 2.305 123.188 121.223 -0.566 0.000 2.343 179 L HA 0.553 4.898 4.340 0.008 0.000 0.278 179 L C -0.521 176.136 176.870 -0.355 0.000 0.996 179 L CA -0.057 54.398 54.840 -0.642 0.000 0.831 179 L CB 1.507 42.875 42.059 -1.153 0.000 1.232 179 L HN 0.663 nan 8.230 nan 0.000 0.413 180 T N 6.033 120.457 114.554 -0.218 0.000 2.749 180 T HA 0.714 5.068 4.350 0.008 0.000 0.287 180 T C -0.299 174.349 174.700 -0.086 0.000 0.970 180 T CA -0.174 61.842 62.100 -0.140 0.000 0.980 180 T CB 0.821 69.633 68.868 -0.094 0.000 0.924 180 T HN 0.326 nan 8.240 nan 0.000 0.456 181 L N 1.381 122.563 121.223 -0.069 0.000 2.170 181 L HA 0.647 4.992 4.340 0.008 0.000 0.247 181 L C 0.169 177.048 176.870 0.014 0.000 1.078 181 L CA -0.884 53.961 54.840 0.008 0.000 0.936 181 L CB 1.341 43.453 42.059 0.088 0.000 1.528 181 L HN 0.464 nan 8.230 nan 0.000 0.455 182 S N -0.458 115.282 115.700 0.066 0.000 2.525 182 S HA 0.286 4.760 4.470 0.008 0.000 0.290 182 S C 0.623 175.287 174.600 0.106 0.000 1.152 182 S CA -0.693 57.544 58.200 0.061 0.000 1.072 182 S CB 1.536 64.773 63.200 0.062 0.000 1.027 182 S HN 0.480 nan 8.310 nan 0.000 0.500 183 K N 1.304 121.754 120.400 0.084 0.000 2.519 183 K HA -0.091 4.234 4.320 0.008 0.000 0.196 183 K C 1.514 178.204 176.600 0.151 0.000 1.041 183 K CA 0.761 57.131 56.287 0.138 0.000 0.954 183 K CB -0.281 32.270 32.500 0.084 0.000 0.774 183 K HN 0.697 nan 8.250 nan 0.000 0.480 184 A N 0.902 123.786 122.820 0.107 0.000 1.878 184 A HA -0.067 4.258 4.320 0.008 0.000 0.213 184 A C 1.406 179.036 177.584 0.075 0.000 1.192 184 A CA 1.201 53.281 52.037 0.072 0.000 0.619 184 A CB -0.125 18.904 19.000 0.049 0.000 0.837 184 A HN 0.244 nan 8.150 nan 0.000 0.446 185 D N -1.938 118.539 120.400 0.128 0.000 2.323 185 D HA 0.002 4.646 4.640 0.008 0.000 0.209 185 D C 1.400 177.893 176.300 0.322 0.000 0.973 185 D CA 0.682 54.788 54.000 0.177 0.000 0.874 185 D CB -0.185 40.753 40.800 0.229 0.000 0.930 185 D HN 0.569 nan 8.370 nan 0.000 0.521 186 Y N 1.771 122.186 120.300 0.191 0.000 2.153 186 Y HA 0.005 4.560 4.550 0.008 0.000 0.289 186 Y C 1.367 177.423 175.900 0.261 0.000 1.119 186 Y CA 1.313 59.587 58.100 0.289 0.000 1.116 186 Y CB -0.107 38.428 38.460 0.124 0.000 1.004 186 Y HN -0.135 nan 8.280 nan 0.000 0.501 187 E N 0.227 120.435 120.200 0.013 0.000 2.505 187 E HA -0.099 4.255 4.350 0.008 0.000 0.197 187 E C 1.220 177.742 176.600 -0.130 0.000 1.111 187 E CA 0.287 56.610 56.400 -0.129 0.000 0.887 187 E CB 0.012 29.719 29.700 0.010 0.000 0.913 187 E HN 0.228 nan 8.360 nan 0.000 0.517 188 K N 0.055 120.343 120.400 -0.187 0.000 2.353 188 K HA 0.082 4.407 4.320 0.008 0.000 0.195 188 K C -0.571 175.643 176.600 -0.643 0.000 1.031 188 K CA 0.434 56.476 56.287 -0.409 0.000 1.079 188 K CB 0.414 32.602 32.500 -0.519 0.000 0.857 188 K HN 0.100 nan 8.250 nan 0.000 0.535 189 H N -1.860 117.162 119.070 -0.081 0.000 2.980 189 H HA 0.290 4.851 4.556 0.008 0.000 0.367 189 H C -0.018 175.180 175.328 -0.218 0.000 1.206 189 H CA -0.932 55.009 56.048 -0.178 0.000 1.126 189 H CB 2.105 31.694 29.762 -0.288 0.000 1.838 189 H HN -0.132 nan 8.280 nan 0.000 0.552 190 K N 0.848 121.178 120.400 -0.117 0.000 2.273 190 K HA 0.233 4.558 4.320 0.008 0.000 0.206 190 K C -0.243 176.235 176.600 -0.204 0.000 1.072 190 K CA 0.287 56.511 56.287 -0.105 0.000 0.953 190 K CB 0.653 33.118 32.500 -0.058 0.000 1.043 190 K HN 0.287 nan 8.250 nan 0.000 0.477 191 V N 2.651 122.395 119.914 -0.284 0.000 2.521 191 V HA 0.051 4.176 4.120 0.008 0.000 0.286 191 V C -0.990 174.775 176.094 -0.547 0.000 1.034 191 V CA 0.294 62.406 62.300 -0.313 0.000 1.045 191 V CB 0.166 31.863 31.823 -0.210 0.000 0.974 191 V HN 0.208 nan 8.190 nan 0.000 0.480 192 Y N 3.265 123.341 120.300 -0.373 0.000 2.445 192 Y HA 0.633 5.188 4.550 0.008 0.000 0.332 192 Y C 0.246 176.040 175.900 -0.177 0.000 1.037 192 Y CA -0.401 57.519 58.100 -0.301 0.000 1.296 192 Y CB 1.649 39.754 38.460 -0.592 0.000 1.099 192 Y HN 0.700 nan 8.280 nan 0.000 0.496 193 A N 1.845 124.708 122.820 0.071 0.000 2.330 193 A HA 0.642 4.967 4.320 0.008 0.000 0.327 193 A C -1.004 176.525 177.584 -0.092 0.000 1.155 193 A CA -0.649 51.389 52.037 0.002 0.000 0.803 193 A CB 0.817 19.784 19.000 -0.055 0.000 1.208 193 A HN 0.801 nan 8.150 nan 0.000 0.477 194 c N 2.567 121.010 118.600 -0.262 0.000 2.264 194 c HA 0.602 5.177 4.570 0.008 0.000 0.324 194 c C -0.034 173.818 174.090 -0.396 0.000 1.267 194 c CA -0.425 55.513 56.329 -0.652 0.000 1.618 194 c CB -0.597 41.468 42.510 -0.743 0.000 2.278 194 c HN 0.894 nan 8.230 nan 0.000 0.499 195 E N 4.139 124.108 120.200 -0.386 0.000 2.146 195 E HA 0.558 4.912 4.350 0.008 0.000 0.282 195 E C -1.201 175.264 176.600 -0.226 0.000 0.989 195 E CA -0.272 55.985 56.400 -0.238 0.000 0.799 195 E CB 1.371 30.967 29.700 -0.173 0.000 1.088 195 E HN 0.668 nan 8.360 nan 0.000 0.397 196 V N 4.085 123.893 119.914 -0.177 0.000 2.407 196 V HA 0.249 4.374 4.120 0.008 0.000 0.291 196 V C -0.344 175.679 176.094 -0.117 0.000 1.018 196 V CA -0.722 61.482 62.300 -0.161 0.000 0.842 196 V CB 1.861 33.580 31.823 -0.173 0.000 0.996 196 V HN 0.672 nan 8.190 nan 0.000 0.426 197 T N 4.874 119.370 114.554 -0.098 0.000 2.853 197 T HA 0.391 4.746 4.350 0.008 0.000 0.317 197 T C -0.449 174.239 174.700 -0.019 0.000 1.059 197 T CA -0.141 61.922 62.100 -0.061 0.000 0.954 197 T CB -0.137 68.697 68.868 -0.057 0.000 0.994 197 T HN 0.724 nan 8.240 nan 0.000 0.479 198 H N 1.959 120.938 119.070 -0.152 0.000 2.621 198 H HA 0.258 4.819 4.556 0.008 0.000 0.360 198 H C 1.088 176.356 175.328 -0.100 0.000 1.163 198 H CA -0.747 55.203 56.048 -0.163 0.000 1.194 198 H CB 1.765 31.385 29.762 -0.238 0.000 1.649 198 H HN 0.604 nan 8.280 nan 0.000 0.532 199 Q N 2.715 122.076 119.800 -0.731 0.000 2.045 199 Q HA -0.153 4.192 4.340 0.008 0.000 0.206 199 Q C 1.793 177.560 176.000 -0.388 0.000 0.991 199 Q CA 2.187 57.690 55.803 -0.500 0.000 0.851 199 Q CB -0.571 27.870 28.738 -0.496 0.000 0.911 199 Q HN 0.967 nan 8.270 nan 0.000 0.418 200 G N 1.240 109.728 108.800 -0.521 0.000 2.475 200 G HA2 -0.179 3.786 3.960 0.008 0.000 0.220 200 G HA3 -0.179 3.786 3.960 0.008 0.000 0.220 200 G C 0.656 175.532 174.900 -0.040 0.000 1.125 200 G CA 0.469 45.499 45.100 -0.116 0.000 0.755 200 G HN 0.309 nan 8.290 nan 0.000 0.565 201 L N 1.684 122.883 121.223 -0.040 0.000 2.385 201 L HA 0.130 4.474 4.340 0.008 0.000 0.281 201 L C 1.911 178.755 176.870 -0.044 0.000 1.106 201 L CA -0.392 54.434 54.840 -0.023 0.000 0.856 201 L CB 1.387 43.437 42.059 -0.015 0.000 1.186 201 L HN 0.166 nan 8.230 nan 0.000 0.453 202 S N 2.211 117.891 115.700 -0.033 0.000 2.402 202 S HA -0.114 4.361 4.470 0.008 0.000 0.233 202 S C 0.723 175.301 174.600 -0.037 0.000 1.030 202 S CA 1.413 59.592 58.200 -0.034 0.000 1.003 202 S CB 0.090 63.274 63.200 -0.025 0.000 0.813 202 S HN 0.819 nan 8.310 nan 0.000 0.477 203 S N 0.080 115.757 115.700 -0.038 0.000 2.543 203 S HA 0.564 5.039 4.470 0.008 0.000 0.271 203 S C -3.275 171.297 174.600 -0.046 0.000 1.148 203 S CA -1.530 56.645 58.200 -0.040 0.000 0.914 203 S CB 1.242 64.420 63.200 -0.036 0.000 1.096 203 S HN -0.001 nan 8.310 nan 0.000 0.471 204 P HA 0.017 nan 4.420 nan 0.000 0.252 204 P C -0.835 176.424 177.300 -0.068 0.000 1.136 204 P CA 0.228 63.291 63.100 -0.061 0.000 0.778 204 P CB 0.036 31.700 31.700 -0.060 0.000 0.722 205 V N 4.878 124.745 119.914 -0.078 0.000 2.407 205 V HA 0.286 4.410 4.120 0.008 0.000 0.278 205 V C 0.621 176.652 176.094 -0.105 0.000 1.037 205 V CA 0.082 62.331 62.300 -0.085 0.000 0.900 205 V CB 1.565 33.336 31.823 -0.087 0.000 0.983 205 V HN 0.446 nan 8.190 nan 0.000 0.459 206 T N 5.390 119.885 114.554 -0.098 0.000 2.856 206 T HA 0.558 4.913 4.350 0.008 0.000 0.283 206 T C -0.460 174.184 174.700 -0.094 0.000 1.008 206 T CA -0.807 61.228 62.100 -0.108 0.000 0.997 206 T CB 1.618 70.428 68.868 -0.096 0.000 0.992 206 T HN 0.423 nan 8.240 nan 0.000 0.454 207 K N 1.713 122.057 120.400 -0.093 0.000 2.385 207 K HA 0.839 5.164 4.320 0.008 0.000 0.248 207 K C -0.657 175.942 176.600 -0.002 0.000 0.955 207 K CA -0.700 55.555 56.287 -0.053 0.000 0.816 207 K CB 2.209 34.670 32.500 -0.064 0.000 1.250 207 K HN 0.910 nan 8.250 nan 0.000 0.434 208 S N 0.225 115.961 115.700 0.060 0.000 2.636 208 S HA 0.745 5.219 4.470 0.008 0.000 0.266 208 S C -1.192 173.525 174.600 0.194 0.000 1.147 208 S CA -1.034 57.228 58.200 0.104 0.000 0.815 208 S CB 0.976 64.170 63.200 -0.009 0.000 1.119 208 S HN 0.506 nan 8.310 nan 0.000 0.470 209 F N -0.701 119.336 119.950 0.146 0.000 2.664 209 F HA 0.814 5.346 4.527 0.007 0.000 0.317 209 F C -1.314 174.587 175.800 0.169 0.000 1.108 209 F CA -1.038 57.044 58.000 0.135 0.000 0.957 209 F CB 0.899 39.984 39.000 0.141 0.000 1.365 209 F HN 0.530 nan 8.300 nan 0.000 0.475 210 N N 1.378 120.241 118.700 0.273 0.000 2.400 210 N HA 0.297 5.042 4.740 0.008 0.000 0.288 210 N C -1.051 174.655 175.510 0.327 0.000 1.024 210 N CA -0.659 52.489 53.050 0.163 0.000 0.894 210 N CB 2.072 40.622 38.487 0.104 0.000 1.173 210 N HN 0.604 nan 8.380 nan 0.000 0.487 211 R N 0.821 121.464 120.500 0.238 0.000 2.458 211 R HA 0.191 4.536 4.340 0.008 0.000 0.303 211 R C 0.633 177.014 176.300 0.136 0.000 1.013 211 R CA 0.846 57.083 56.100 0.229 0.000 1.026 211 R CB -0.187 30.116 30.300 0.004 0.000 0.948 211 R HN 0.895 nan 8.270 nan 0.000 0.417 212 G N 2.912 111.811 108.800 0.164 0.000 2.131 212 G HA2 -0.240 3.725 3.960 0.008 0.000 0.201 212 G HA3 -0.240 3.725 3.960 0.008 0.000 0.201 212 G C 0.260 175.223 174.900 0.105 0.000 1.000 212 G CA 0.304 45.468 45.100 0.107 0.000 0.680 212 G HN 0.715 nan 8.290 nan 0.000 0.514 213 E N -1.901 118.383 120.200 0.140 0.000 2.895 213 E HA 0.221 4.575 4.350 0.008 0.000 0.254 213 E C 1.377 178.051 176.600 0.123 0.000 1.139 213 E CA 0.451 56.921 56.400 0.116 0.000 1.832 213 E CB -0.237 29.530 29.700 0.111 0.000 2.683 213 E HN 0.997 nan 8.360 nan 0.000 1.040 214 C N 0.000 119.416 119.300 0.193 0.000 2.653 214 C HA 0.000 4.465 4.460 0.008 0.000 0.325 214 C CA 0.000 59.102 59.018 0.139 0.000 1.963 214 C CB 0.000 27.733 27.740 -0.012 0.000 2.134 214 C HN 0.000 nan 8.230 nan 0.000 0.568