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 2fjh_1_L DATA FIRST_RESID 1 DATA SEQUENCE DIQMTQSPSS LSASVGDRVT ITcRASQVIR RSLAWYQQKP GKAPKLLIYA DATA SEQUENCE ASNLASGVPS RFSGSGSGTD FTLTISSLQP EDFATYYcQQ SNTSPLTFGQ 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 0.000 176.295 176.300 -0.008 0.000 2.045 1 D CA 0.000 53.994 54.000 -0.011 0.000 0.868 1 D CB 0.000 40.795 40.800 -0.009 0.000 0.688 2 I N 1.458 122.018 120.570 -0.016 0.000 2.325 2 I HA 0.161 4.331 4.170 0.000 0.000 0.291 2 I C 0.162 176.275 176.117 -0.007 0.000 1.019 2 I CA -0.268 61.025 61.300 -0.011 0.000 1.302 2 I CB 0.771 38.757 38.000 -0.023 0.000 1.401 2 I HN 0.053 nan 8.210 nan 0.000 0.485 3 Q N 6.289 126.095 119.800 0.009 0.000 2.267 3 Q HA 0.453 4.793 4.340 0.000 0.000 0.255 3 Q C -0.800 175.216 176.000 0.027 0.000 0.923 3 Q CA 0.039 55.854 55.803 0.021 0.000 0.925 3 Q CB 1.165 29.921 28.738 0.030 0.000 1.195 3 Q HN 0.393 nan 8.270 nan 0.000 0.417 4 M N 2.049 121.668 119.600 0.033 0.000 2.167 4 M HA 0.362 4.842 4.480 0.000 0.000 0.333 4 M C -0.758 175.587 176.300 0.074 0.000 1.030 4 M CA -0.306 55.017 55.300 0.039 0.000 0.963 4 M CB 1.281 33.886 32.600 0.009 0.000 1.589 4 M HN 0.406 nan 8.290 nan 0.000 0.431 5 T N 3.446 118.052 114.554 0.086 0.000 2.842 5 T HA 0.403 4.753 4.350 0.000 0.000 0.308 5 T C 0.078 174.854 174.700 0.126 0.000 1.041 5 T CA -0.479 61.680 62.100 0.099 0.000 0.964 5 T CB 1.080 69.999 68.868 0.085 0.000 0.972 5 T HN 0.510 nan 8.240 nan 0.000 0.460 6 Q N 1.948 121.834 119.800 0.144 0.000 2.259 6 Q HA 0.629 4.969 4.340 0.000 0.000 0.246 6 Q C -0.100 175.989 176.000 0.148 0.000 0.920 6 Q CA -0.560 55.352 55.803 0.183 0.000 0.895 6 Q CB 1.235 30.101 28.738 0.214 0.000 1.220 6 Q HN 0.756 nan 8.270 nan 0.000 0.439 7 S N 1.866 117.657 115.700 0.152 0.000 2.536 7 S HA 0.650 5.120 4.470 0.000 0.000 0.271 7 S C -2.853 171.804 174.600 0.095 0.000 1.134 7 S CA -1.365 56.899 58.200 0.108 0.000 0.897 7 S CB 2.054 65.309 63.200 0.091 0.000 1.094 7 S HN 0.339 nan 8.310 nan 0.000 0.473 8 P HA 0.299 nan 4.420 nan 0.000 0.277 8 P C 0.632 177.976 177.300 0.073 0.000 1.271 8 P CA -0.533 62.605 63.100 0.064 0.000 0.795 8 P CB 0.616 32.345 31.700 0.048 0.000 1.101 9 S N -1.158 114.583 115.700 0.067 0.000 2.414 9 S HA 0.036 4.507 4.470 0.000 0.000 0.227 9 S C 0.912 175.550 174.600 0.063 0.000 1.022 9 S CA 0.451 58.692 58.200 0.067 0.000 0.958 9 S CB -0.603 62.635 63.200 0.063 0.000 0.797 9 S HN 0.750 nan 8.310 nan 0.000 0.493 10 S N 0.682 116.420 115.700 0.063 0.000 2.537 10 S HA 0.726 5.196 4.470 0.000 0.000 0.271 10 S C -1.253 173.387 174.600 0.067 0.000 1.148 10 S CA -1.176 57.067 58.200 0.071 0.000 0.868 10 S CB 1.759 65.005 63.200 0.077 0.000 1.115 10 S HN 0.693 nan 8.310 nan 0.000 0.461 11 L N -1.203 120.065 121.223 0.075 0.000 2.465 11 L HA 0.983 5.323 4.340 0.000 0.000 0.257 11 L C -0.869 176.053 176.870 0.087 0.000 0.988 11 L CA -0.569 54.310 54.840 0.065 0.000 0.827 11 L CB 1.963 44.044 42.059 0.036 0.000 1.397 11 L HN 0.729 nan 8.230 nan 0.000 0.410 12 S N 1.223 116.973 115.700 0.083 0.000 2.640 12 S HA 0.934 5.404 4.470 0.000 0.000 0.320 12 S C -0.621 174.024 174.600 0.074 0.000 1.097 12 S CA 0.270 58.535 58.200 0.107 0.000 1.092 12 S CB 0.715 63.991 63.200 0.127 0.000 0.988 12 S HN 1.252 nan 8.310 nan 0.000 0.470 13 A N 3.569 126.425 122.820 0.060 0.000 2.479 13 A HA 0.873 5.193 4.320 0.000 0.000 0.296 13 A C -0.103 177.486 177.584 0.009 0.000 1.121 13 A CA -0.696 51.356 52.037 0.025 0.000 0.743 13 A CB 1.552 20.551 19.000 -0.001 0.000 1.323 13 A HN 0.678 nan 8.150 nan 0.000 0.415 14 S N -0.634 115.060 115.700 -0.010 0.000 2.632 14 S HA 0.427 4.897 4.470 0.000 0.000 0.267 14 S C 0.256 174.832 174.600 -0.040 0.000 1.276 14 S CA -0.474 57.706 58.200 -0.032 0.000 0.998 14 S CB 1.261 64.443 63.200 -0.030 0.000 0.953 14 S HN 0.643 nan 8.310 nan 0.000 0.547 15 V N 1.852 121.735 119.914 -0.052 0.000 2.740 15 V HA 0.415 4.535 4.120 0.000 0.000 0.303 15 V C 1.407 177.471 176.094 -0.049 0.000 1.054 15 V CA 1.674 63.944 62.300 -0.050 0.000 1.106 15 V CB 0.400 32.191 31.823 -0.054 0.000 0.957 15 V HN 1.246 nan 8.190 nan 0.000 0.486 16 G N 3.956 112.723 108.800 -0.055 0.000 2.205 16 G HA2 -0.205 3.755 3.960 0.000 0.000 0.261 16 G HA3 -0.205 3.755 3.960 0.000 0.000 0.261 16 G C 0.039 174.903 174.900 -0.060 0.000 0.980 16 G CA 0.174 45.239 45.100 -0.058 0.000 0.632 16 G HN 0.687 nan 8.290 nan 0.000 0.533 17 D N 0.304 120.669 120.400 -0.057 0.000 2.400 17 D HA 0.357 4.997 4.640 0.000 0.000 0.238 17 D C 1.062 177.314 176.300 -0.079 0.000 1.157 17 D CA -0.003 53.962 54.000 -0.057 0.000 0.889 17 D CB 0.516 41.289 40.800 -0.046 0.000 1.199 17 D HN 0.600 nan 8.370 nan 0.000 0.436 18 R N 1.245 121.699 120.500 -0.077 0.000 2.221 18 R HA 0.397 4.737 4.340 0.000 0.000 0.327 18 R C -1.440 174.801 176.300 -0.099 0.000 1.033 18 R CA -0.473 55.569 56.100 -0.097 0.000 0.887 18 R CB 0.520 30.770 30.300 -0.085 0.000 1.057 18 R HN 0.133 nan 8.270 nan 0.000 0.455 19 V N 3.915 123.749 119.914 -0.132 0.000 2.555 19 V HA 0.412 4.532 4.120 0.000 0.000 0.302 19 V C 0.023 176.021 176.094 -0.160 0.000 1.038 19 V CA -0.522 61.698 62.300 -0.133 0.000 0.887 19 V CB 2.011 33.742 31.823 -0.154 0.000 0.991 19 V HN 1.004 nan 8.190 nan 0.000 0.434 20 T N 3.410 117.886 114.554 -0.130 0.000 2.907 20 T HA 0.818 5.168 4.350 0.000 0.000 0.292 20 T C -1.035 173.588 174.700 -0.128 0.000 1.043 20 T CA -0.568 61.446 62.100 -0.143 0.000 1.003 20 T CB 1.631 70.442 68.868 -0.093 0.000 1.084 20 T HN 0.389 nan 8.240 nan 0.000 0.483 21 I N 2.890 123.361 120.570 -0.165 0.000 2.534 21 I HA 0.407 4.577 4.170 0.000 0.000 0.288 21 I C 0.298 176.436 176.117 0.035 0.000 1.077 21 I CA -0.777 60.468 61.300 -0.091 0.000 1.051 21 I CB 2.554 40.430 38.000 -0.207 0.000 1.234 21 I HN 0.999 nan 8.210 nan 0.000 0.425 22 T N 2.175 116.825 114.554 0.160 0.000 2.943 22 T HA 0.621 4.971 4.350 0.000 0.000 0.284 22 T C -0.697 174.237 174.700 0.389 0.000 1.015 22 T CA -0.660 61.603 62.100 0.270 0.000 1.042 22 T CB 1.878 70.847 68.868 0.168 0.000 1.055 22 T HN 0.650 nan 8.240 nan 0.000 0.500 23 c N 2.413 121.270 118.600 0.427 0.000 2.535 23 c HA 0.788 5.358 4.570 0.000 0.000 0.319 23 c C -0.630 173.630 174.090 0.283 0.000 1.171 23 c CA -0.666 55.846 56.329 0.306 0.000 1.394 23 c CB 0.769 43.369 42.510 0.150 0.000 1.990 23 c HN 1.156 nan 8.230 nan 0.000 0.466 24 R N 3.799 124.416 120.500 0.196 0.000 2.476 24 R HA 0.716 5.056 4.340 0.000 0.000 0.305 24 R C -0.646 175.739 176.300 0.141 0.000 0.965 24 R CA -0.147 56.062 56.100 0.181 0.000 0.867 24 R CB 1.660 32.035 30.300 0.124 0.000 1.176 24 R HN 0.916 nan 8.270 nan 0.000 0.447 25 A N 1.951 124.872 122.820 0.170 0.000 2.301 25 A HA 0.281 4.601 4.320 0.000 0.000 0.312 25 A C 0.970 178.602 177.584 0.080 0.000 1.182 25 A CA -0.428 51.675 52.037 0.109 0.000 0.826 25 A CB 1.207 20.281 19.000 0.123 0.000 1.134 25 A HN 0.936 nan 8.150 nan 0.000 0.501 26 S N 1.319 117.050 115.700 0.051 0.000 2.423 26 S HA -0.069 4.401 4.470 0.000 0.000 0.231 26 S C 0.788 175.409 174.600 0.036 0.000 1.014 26 S CA 1.140 59.364 58.200 0.040 0.000 0.965 26 S CB -0.351 62.867 63.200 0.030 0.000 0.785 26 S HN 0.896 nan 8.310 nan 0.000 0.495 27 Q N 0.641 120.462 119.800 0.036 0.000 2.668 27 Q HA 0.638 4.979 4.340 0.000 0.000 0.298 27 Q C -0.499 175.533 176.000 0.053 0.000 1.071 27 Q CA -1.191 54.633 55.803 0.036 0.000 0.789 27 Q CB 1.588 30.340 28.738 0.022 0.000 1.497 27 Q HN 0.162 nan 8.270 nan 0.000 0.460 28 V N -0.923 119.021 119.914 0.051 0.000 2.843 28 V HA 0.185 4.305 4.120 0.000 0.000 0.305 28 V C 0.277 176.411 176.094 0.065 0.000 1.065 28 V CA -0.271 62.072 62.300 0.072 0.000 1.116 28 V CB 0.094 31.948 31.823 0.052 0.000 0.968 28 V HN 0.763 nan 8.190 nan 0.000 0.487 29 I N 2.310 122.940 120.570 0.101 0.000 3.658 29 I HA 0.426 4.596 4.170 0.000 0.000 0.328 29 I C 0.871 177.018 176.117 0.051 0.000 1.567 29 I CA -0.127 61.203 61.300 0.050 0.000 1.078 29 I CB -0.597 37.409 38.000 0.010 0.000 1.267 29 I HN 0.866 nan 8.210 nan 0.000 0.495 30 R N 0.874 121.416 120.500 0.069 0.000 3.559 30 R HA -0.274 4.066 4.340 0.000 0.000 0.569 30 R C 0.814 177.187 176.300 0.122 0.000 0.241 30 R CA 1.937 58.080 56.100 0.070 0.000 1.762 30 R CB -0.613 29.709 30.300 0.036 0.000 0.881 30 R HN 0.293 nan 8.270 nan 0.000 0.615 31 R N -0.296 120.260 120.500 0.092 0.000 2.696 31 R HA 0.285 4.625 4.340 0.000 0.000 0.355 31 R C -0.563 175.741 176.300 0.007 0.000 1.138 31 R CA 0.160 56.346 56.100 0.143 0.000 1.059 31 R CB 0.575 30.971 30.300 0.159 0.000 1.380 31 R HN 0.220 nan 8.270 nan 0.000 0.578 32 S N 1.474 117.137 115.700 -0.061 0.000 3.965 32 S HA 0.155 4.625 4.470 0.000 0.000 0.195 32 S C -0.533 173.920 174.600 -0.246 0.000 1.449 32 S CA -0.345 57.789 58.200 -0.109 0.000 0.965 32 S CB -0.038 63.121 63.200 -0.069 0.000 1.459 32 S HN 0.163 nan 8.310 nan 0.000 0.476 33 L N 2.443 123.450 121.223 -0.360 0.000 2.346 33 L HA 0.867 5.207 4.340 0.000 0.000 0.276 33 L C -0.403 176.234 176.870 -0.388 0.000 1.006 33 L CA -0.357 54.153 54.840 -0.550 0.000 0.817 33 L CB 1.371 42.800 42.059 -1.051 0.000 1.272 33 L HN 0.367 nan 8.230 nan 0.000 0.421 34 A N 3.556 126.140 122.820 -0.394 0.000 2.423 34 A HA 0.803 5.123 4.320 0.000 0.000 0.304 34 A C -2.053 175.262 177.584 -0.449 0.000 1.104 34 A CA -0.494 51.352 52.037 -0.318 0.000 0.757 34 A CB 0.899 19.748 19.000 -0.251 0.000 1.313 34 A HN 0.737 nan 8.150 nan 0.000 0.423 35 W N 0.350 121.505 121.300 -0.243 0.000 2.683 35 W HA 0.630 5.290 4.660 0.000 0.000 0.329 35 W C -1.348 175.028 176.519 -0.237 0.000 1.037 35 W CA -0.039 57.256 57.345 -0.084 0.000 1.232 35 W CB 1.685 31.148 29.460 0.006 0.000 1.390 35 W HN 0.625 nan 8.180 nan 0.000 0.465 36 Y N 1.725 122.272 120.300 0.412 0.000 2.468 36 Y HA 0.359 4.910 4.550 0.000 0.000 0.342 36 Y C 0.167 176.155 175.900 0.146 0.000 1.021 36 Y CA -1.175 57.067 58.100 0.237 0.000 1.079 36 Y CB 1.977 40.570 38.460 0.221 0.000 1.226 36 Y HN 0.307 nan 8.280 nan 0.000 0.460 37 Q N 2.771 122.622 119.800 0.084 0.000 2.274 37 Q HA 0.410 4.750 4.340 0.000 0.000 0.260 37 Q C -1.491 174.395 176.000 -0.190 0.000 0.974 37 Q CA -0.844 54.774 55.803 -0.307 0.000 0.876 37 Q CB 1.724 30.195 28.738 -0.446 0.000 1.297 37 Q HN 0.756 nan 8.270 nan 0.000 0.446 38 Q N 3.103 122.735 119.800 -0.280 0.000 2.320 38 Q HA 0.313 4.653 4.340 0.000 0.000 0.268 38 Q C -1.512 174.344 176.000 -0.239 0.000 1.023 38 Q CA -0.523 55.190 55.803 -0.149 0.000 0.744 38 Q CB 1.660 30.413 28.738 0.025 0.000 1.246 38 Q HN 0.519 nan 8.270 nan 0.000 0.462 39 K N 3.828 124.106 120.400 -0.204 0.000 2.144 39 K HA 0.344 4.665 4.320 0.000 0.000 0.270 39 K C -2.325 174.197 176.600 -0.130 0.000 1.005 39 K CA -1.558 54.592 56.287 -0.229 0.000 0.932 39 K CB 0.726 33.134 32.500 -0.153 0.000 1.021 39 K HN 0.349 nan 8.250 nan 0.000 0.462 40 P HA -0.030 nan 4.420 nan 0.000 0.265 40 P C 0.064 177.363 177.300 -0.002 0.000 1.193 40 P CA 0.370 63.459 63.100 -0.019 0.000 0.765 40 P CB 0.546 32.280 31.700 0.057 0.000 0.823 41 G N 2.009 110.805 108.800 -0.005 0.000 2.356 41 G HA2 -0.242 3.718 3.960 0.000 0.000 0.296 41 G HA3 -0.242 3.718 3.960 0.000 0.000 0.296 41 G C -0.055 174.834 174.900 -0.018 0.000 1.022 41 G CA 0.240 45.335 45.100 -0.008 0.000 0.961 41 G HN 0.656 nan 8.290 nan 0.000 0.510 42 K N -1.097 119.283 120.400 -0.032 0.000 2.533 42 K HA 0.712 5.032 4.320 0.000 0.000 0.272 42 K C 0.184 176.753 176.600 -0.051 0.000 0.985 42 K CA -0.380 55.885 56.287 -0.036 0.000 0.876 42 K CB 1.983 34.464 32.500 -0.033 0.000 1.452 42 K HN 0.613 nan 8.250 nan 0.000 0.439 43 A N 2.052 124.843 122.820 -0.049 0.000 2.386 43 A HA 0.419 4.739 4.320 0.000 0.000 0.248 43 A C -2.252 175.299 177.584 -0.056 0.000 1.082 43 A CA -0.804 51.196 52.037 -0.062 0.000 0.789 43 A CB -0.609 18.362 19.000 -0.050 0.000 1.025 43 A HN 0.296 nan 8.150 nan 0.000 0.490 44 P HA 0.149 nan 4.420 nan 0.000 0.269 44 P C -0.558 176.777 177.300 0.058 0.000 1.217 44 P CA -0.057 63.034 63.100 -0.015 0.000 0.783 44 P CB 0.422 32.062 31.700 -0.100 0.000 0.898 45 K N 2.227 122.691 120.400 0.106 0.000 2.376 45 K HA 0.342 4.662 4.320 0.000 0.000 0.257 45 K C -0.945 175.747 176.600 0.154 0.000 0.939 45 K CA -0.979 55.362 56.287 0.090 0.000 0.809 45 K CB 0.987 33.481 32.500 -0.009 0.000 1.121 45 K HN 0.327 nan 8.250 nan 0.000 0.425 46 L N 5.550 126.864 121.223 0.152 0.000 2.410 46 L HA 0.133 4.473 4.340 0.000 0.000 0.273 46 L C 0.113 176.946 176.870 -0.063 0.000 1.152 46 L CA 0.494 55.324 54.840 -0.016 0.000 0.855 46 L CB 0.478 42.523 42.059 -0.023 0.000 1.129 46 L HN 0.843 nan 8.230 nan 0.000 0.463 47 L N 4.634 125.798 121.223 -0.097 0.000 2.541 47 L HA 0.330 4.670 4.340 0.000 0.000 0.187 47 L C -0.169 176.722 176.870 0.035 0.000 1.098 47 L CA -0.128 54.657 54.840 -0.090 0.000 0.846 47 L CB 0.204 42.164 42.059 -0.164 0.000 1.151 47 L HN 0.444 nan 8.230 nan 0.000 0.492 48 I N 0.006 120.634 120.570 0.097 0.000 2.545 48 I HA 0.290 4.460 4.170 0.000 0.000 0.292 48 I C -0.871 175.340 176.117 0.157 0.000 1.040 48 I CA -0.718 60.679 61.300 0.162 0.000 1.068 48 I CB 1.561 39.726 38.000 0.274 0.000 1.251 48 I HN 0.030 nan 8.210 nan 0.000 0.424 49 Y N 2.635 122.926 120.300 -0.016 0.000 2.630 49 Y HA 0.789 5.339 4.550 0.000 0.000 0.337 49 Y C 0.691 176.582 175.900 -0.016 0.000 1.051 49 Y CA -1.959 56.108 58.100 -0.055 0.000 1.121 49 Y CB 0.664 39.087 38.460 -0.062 0.000 1.299 49 Y HN 0.739 nan 8.280 nan 0.000 0.498 50 A N 0.775 123.601 122.820 0.010 0.000 2.596 50 A HA 0.057 4.377 4.320 0.000 0.000 0.300 50 A C 1.595 179.147 177.584 -0.054 0.000 1.495 50 A CA 2.329 54.336 52.037 -0.049 0.000 0.769 50 A CB -2.125 16.840 19.000 -0.058 0.000 1.047 50 A HN 2.732 nan 8.150 nan 0.000 0.436 51 A N -2.608 120.198 122.820 -0.023 0.000 2.617 51 A HA -0.212 4.108 4.320 0.000 0.000 0.236 51 A C 2.268 179.946 177.584 0.157 0.000 0.551 51 A CA 2.770 54.872 52.037 0.109 0.000 1.144 51 A CB -2.124 17.022 19.000 0.244 0.000 1.384 51 A HN 2.615 nan 8.150 nan 0.000 0.694 52 S N -0.400 115.320 115.700 0.033 0.000 2.744 52 S HA 0.219 4.689 4.470 0.000 0.000 0.265 52 S C -0.044 174.514 174.600 -0.071 0.000 1.065 52 S CA 0.519 58.731 58.200 0.020 0.000 1.191 52 S CB -0.212 63.005 63.200 0.028 0.000 1.150 52 S HN 0.880 nan 8.310 nan 0.000 0.646 53 N N 2.301 120.862 118.700 -0.231 0.000 2.456 53 N HA 0.363 5.103 4.740 0.000 0.000 0.288 53 N C -1.197 174.187 175.510 -0.210 0.000 1.059 53 N CA -0.606 52.254 53.050 -0.317 0.000 0.946 53 N CB 1.571 39.669 38.487 -0.648 0.000 1.150 53 N HN 0.200 nan 8.380 nan 0.000 0.479 54 L N 1.914 123.112 121.223 -0.042 0.000 2.418 54 L HA 0.219 4.559 4.340 0.000 0.000 0.274 54 L C 0.295 177.273 176.870 0.180 0.000 1.135 54 L CA -0.209 54.674 54.840 0.072 0.000 0.870 54 L CB -0.013 42.092 42.059 0.075 0.000 1.154 54 L HN 0.694 nan 8.230 nan 0.000 0.462 55 A N 3.862 126.820 122.820 0.230 0.000 2.407 55 A HA 0.384 4.704 4.320 0.000 0.000 0.248 55 A C 0.464 178.126 177.584 0.130 0.000 1.082 55 A CA 0.176 52.361 52.037 0.246 0.000 0.785 55 A CB 0.052 19.134 19.000 0.136 0.000 1.020 55 A HN 0.877 nan 8.150 nan 0.000 0.489 56 S N 1.483 117.241 115.700 0.096 0.000 2.552 56 S HA 0.378 4.848 4.470 0.000 0.000 0.289 56 S C 1.393 176.023 174.600 0.050 0.000 1.304 56 S CA 0.734 58.975 58.200 0.067 0.000 1.063 56 S CB -0.239 62.986 63.200 0.042 0.000 0.848 56 S HN 2.550 nan 8.310 nan 0.000 0.499 57 G N 2.582 111.413 108.800 0.052 0.000 2.187 57 G HA2 -0.220 3.740 3.960 0.000 0.000 0.261 57 G HA3 -0.220 3.740 3.960 0.000 0.000 0.261 57 G C 0.118 175.051 174.900 0.056 0.000 1.000 57 G CA 0.344 45.472 45.100 0.048 0.000 0.718 57 G HN 1.095 nan 8.290 nan 0.000 0.519 58 V N 2.577 122.531 119.914 0.067 0.000 2.465 58 V HA 0.415 4.535 4.120 0.000 0.000 0.279 58 V C -1.052 175.128 176.094 0.144 0.000 1.045 58 V CA -1.492 60.856 62.300 0.081 0.000 0.938 58 V CB 1.453 33.302 31.823 0.043 0.000 0.986 58 V HN 0.229 nan 8.190 nan 0.000 0.467 59 P HA 0.012 nan 4.420 nan 0.000 0.264 59 P C 0.758 178.186 177.300 0.214 0.000 1.183 59 P CA 0.199 63.420 63.100 0.202 0.000 0.763 59 P CB 0.576 32.415 31.700 0.231 0.000 0.807 60 S N 3.220 118.984 115.700 0.106 0.000 2.481 60 S HA -0.159 4.311 4.470 0.000 0.000 0.231 60 S C 1.560 176.174 174.600 0.023 0.000 0.996 60 S CA 0.358 58.602 58.200 0.074 0.000 0.942 60 S CB -0.701 62.522 63.200 0.038 0.000 0.768 60 S HN 0.565 nan 8.310 nan 0.000 0.520 61 R N 0.145 120.616 120.500 -0.048 0.000 2.249 61 R HA 0.061 4.401 4.340 0.000 0.000 0.230 61 R C -0.350 175.769 176.300 -0.301 0.000 1.121 61 R CA 0.582 56.566 56.100 -0.194 0.000 0.997 61 R CB -0.833 29.303 30.300 -0.274 0.000 0.867 61 R HN 0.370 nan 8.270 nan 0.000 0.465 62 F N 1.244 121.175 119.950 -0.031 0.000 2.420 62 F HA 0.320 4.847 4.527 0.000 0.000 0.352 62 F C 0.448 176.215 175.800 -0.054 0.000 1.108 62 F CA -0.245 57.724 58.000 -0.051 0.000 1.162 62 F CB 1.619 40.611 39.000 -0.013 0.000 1.118 62 F HN -0.011 nan 8.300 nan 0.000 0.510 63 S N 2.445 118.196 115.700 0.085 0.000 2.548 63 S HA 0.823 5.293 4.470 0.000 0.000 0.276 63 S C -0.655 173.940 174.600 -0.007 0.000 1.129 63 S CA -0.513 57.704 58.200 0.029 0.000 0.931 63 S CB 1.385 64.577 63.200 -0.013 0.000 1.068 63 S HN 0.921 nan 8.310 nan 0.000 0.480 64 G N 1.515 110.338 108.800 0.039 0.000 2.452 64 G HA2 0.709 4.669 3.960 0.000 0.000 0.324 64 G HA3 0.709 4.669 3.960 0.000 0.000 0.324 64 G C -0.529 174.447 174.900 0.127 0.000 1.214 64 G CA -0.244 44.913 45.100 0.094 0.000 0.947 64 G HN 1.363 nan 8.290 nan 0.000 0.478 65 S N -0.076 115.736 115.700 0.186 0.000 2.705 65 S HA 0.948 5.418 4.470 0.000 0.000 0.280 65 S C -0.204 174.536 174.600 0.235 0.000 1.174 65 S CA 0.261 58.559 58.200 0.163 0.000 0.823 65 S CB 1.612 64.856 63.200 0.073 0.000 1.162 65 S HN 2.635 nan 8.310 nan 0.000 0.487 66 G N -0.079 108.780 108.800 0.098 0.000 2.465 66 G HA2 0.396 4.356 3.960 0.000 0.000 0.681 66 G HA3 0.396 4.356 3.960 0.000 0.000 0.681 66 G C -0.755 174.022 174.900 -0.206 0.000 1.340 66 G CA -0.142 44.895 45.100 -0.106 0.000 0.884 66 G HN 1.570 nan 8.290 nan 0.000 0.650 67 S N 0.039 115.511 115.700 -0.380 0.000 2.546 67 S HA 0.969 5.439 4.470 0.000 0.000 0.272 67 S C 0.779 175.166 174.600 -0.354 0.000 1.140 67 S CA 1.395 59.435 58.200 -0.266 0.000 0.920 67 S CB 1.209 64.356 63.200 -0.088 0.000 1.083 67 S HN 2.877 nan 8.310 nan 0.000 0.476 68 G N 2.674 111.336 108.800 -0.229 0.000 2.955 68 G HA2 -0.186 3.774 3.960 0.000 0.000 0.230 68 G HA3 -0.186 3.774 3.960 0.000 0.000 0.230 68 G C 0.588 175.450 174.900 -0.063 0.000 1.587 68 G CA 0.966 45.988 45.100 -0.130 0.000 1.216 68 G HN 1.723 nan 8.290 nan 0.000 0.527 69 T N -1.410 113.066 114.554 -0.129 0.000 3.058 69 T HA 0.517 4.867 4.350 0.000 0.000 0.278 69 T C -0.254 174.454 174.700 0.013 0.000 0.974 69 T CA 1.044 63.188 62.100 0.072 0.000 0.893 69 T CB 0.720 69.628 68.868 0.067 0.000 1.138 69 T HN 0.438 nan 8.240 nan 0.000 0.529 70 D N 0.696 120.863 120.400 -0.388 0.000 2.502 70 D HA 0.658 5.298 4.640 0.000 0.000 0.249 70 D C -1.232 174.732 176.300 -0.559 0.000 1.092 70 D CA -0.328 53.527 54.000 -0.242 0.000 0.839 70 D CB 1.287 42.002 40.800 -0.142 0.000 1.264 70 D HN 0.197 nan 8.370 nan 0.000 0.511 71 F N 0.196 120.219 119.950 0.121 0.000 2.629 71 F HA 0.688 5.215 4.527 0.000 0.000 0.316 71 F C -0.127 175.858 175.800 0.310 0.000 1.081 71 F CA -0.821 57.297 58.000 0.197 0.000 0.954 71 F CB 2.336 41.450 39.000 0.191 0.000 1.337 71 F HN 0.051 nan 8.300 nan 0.000 0.474 72 T N 1.231 116.096 114.554 0.518 0.000 3.071 72 T HA 0.431 4.781 4.350 0.000 0.000 0.311 72 T C -1.290 173.434 174.700 0.039 0.000 1.042 72 T CA -0.550 61.712 62.100 0.269 0.000 1.028 72 T CB 1.453 70.382 68.868 0.102 0.000 1.068 72 T HN 0.607 nan 8.240 nan 0.000 0.451 73 L N 3.073 123.980 121.223 -0.526 0.000 2.312 73 L HA 0.596 4.936 4.340 0.000 0.000 0.281 73 L C -0.524 176.083 176.870 -0.439 0.000 1.070 73 L CA -0.241 54.084 54.840 -0.859 0.000 0.805 73 L CB 1.250 42.309 42.059 -1.667 0.000 1.174 73 L HN 0.850 nan 8.230 nan 0.000 0.434 74 T N 5.535 119.921 114.554 -0.279 0.000 2.840 74 T HA 0.491 4.842 4.350 0.000 0.000 0.287 74 T C -0.110 174.457 174.700 -0.221 0.000 0.991 74 T CA -0.347 61.627 62.100 -0.210 0.000 0.964 74 T CB 1.336 70.123 68.868 -0.136 0.000 0.954 74 T HN 0.328 nan 8.240 nan 0.000 0.438 75 I N 3.081 123.484 120.570 -0.280 0.000 2.315 75 I HA 0.202 4.372 4.170 0.000 0.000 0.291 75 I C 1.495 177.441 176.117 -0.285 0.000 1.006 75 I CA -0.478 60.585 61.300 -0.395 0.000 1.265 75 I CB 1.669 39.400 38.000 -0.448 0.000 1.387 75 I HN 0.768 nan 8.210 nan 0.000 0.475 76 S N 2.869 118.408 115.700 -0.269 0.000 2.528 76 S HA 0.019 4.489 4.470 0.000 0.000 0.219 76 S C 0.740 175.248 174.600 -0.153 0.000 0.985 76 S CA 0.046 58.141 58.200 -0.174 0.000 0.914 76 S CB 0.194 63.311 63.200 -0.139 0.000 0.776 76 S HN 0.642 nan 8.310 nan 0.000 0.526 77 S N 0.575 116.163 115.700 -0.186 0.000 2.417 77 S HA 0.349 4.819 4.470 0.000 0.000 0.189 77 S C -0.916 173.592 174.600 -0.153 0.000 1.005 77 S CA -0.789 57.328 58.200 -0.140 0.000 1.116 77 S CB -0.077 63.056 63.200 -0.112 0.000 1.343 77 S HN 0.438 nan 8.310 nan 0.000 0.406 78 L N 4.080 125.222 121.223 -0.135 0.000 2.499 78 L HA 0.424 4.764 4.340 0.000 0.000 0.273 78 L C -0.045 176.783 176.870 -0.069 0.000 1.195 78 L CA 1.263 56.035 54.840 -0.114 0.000 0.882 78 L CB 0.519 42.530 42.059 -0.080 0.000 1.133 78 L HN 0.618 nan 8.230 nan 0.000 0.483 79 Q N 5.460 125.235 119.800 -0.042 0.000 2.348 79 Q HA 0.379 4.719 4.340 0.000 0.000 0.271 79 Q C -1.935 174.084 176.000 0.032 0.000 1.067 79 Q CA -1.948 53.848 55.803 -0.011 0.000 0.839 79 Q CB 1.462 30.195 28.738 -0.007 0.000 1.354 79 Q HN 0.378 nan 8.270 nan 0.000 0.447 80 P HA -0.196 nan 4.420 nan 0.000 0.217 80 P C 0.649 178.006 177.300 0.096 0.000 1.148 80 P CA 1.426 64.541 63.100 0.025 0.000 0.828 80 P CB 0.389 32.085 31.700 -0.007 0.000 0.783 81 E N -1.508 118.761 120.200 0.114 0.000 2.444 81 E HA 0.001 4.351 4.350 0.000 0.000 0.191 81 E C 0.203 176.923 176.600 0.200 0.000 1.041 81 E CA 0.357 56.855 56.400 0.163 0.000 0.883 81 E CB -0.476 29.294 29.700 0.117 0.000 1.024 81 E HN 0.229 nan 8.360 nan 0.000 0.470 82 D N 0.874 121.407 120.400 0.221 0.000 2.350 82 D HA 0.009 4.649 4.640 0.000 0.000 0.213 82 D C 0.313 176.800 176.300 0.312 0.000 1.031 82 D CA -0.137 54.041 54.000 0.297 0.000 0.861 82 D CB -0.284 40.666 40.800 0.250 0.000 0.926 82 D HN 0.249 nan 8.370 nan 0.000 0.520 83 F N 2.194 122.228 119.950 0.140 0.000 2.569 83 F HA 0.282 4.809 4.527 0.000 0.000 0.395 83 F C 0.008 175.867 175.800 0.098 0.000 1.028 83 F CA -0.444 57.628 58.000 0.121 0.000 1.158 83 F CB 0.102 39.134 39.000 0.052 0.000 1.023 83 F HN -0.023 nan 8.300 nan 0.000 0.547 84 A N 3.719 126.209 122.820 -0.550 0.000 2.415 84 A HA 0.558 4.878 4.320 0.000 0.000 0.294 84 A C -0.910 176.452 177.584 -0.371 0.000 1.019 84 A CA -0.735 50.879 52.037 -0.706 0.000 0.603 84 A CB 0.432 19.059 19.000 -0.622 0.000 1.382 84 A HN 0.637 nan 8.150 nan 0.000 0.483 85 T N 1.258 115.562 114.554 -0.416 0.000 2.771 85 T HA 0.605 4.955 4.350 0.000 0.000 0.281 85 T C -1.322 173.065 174.700 -0.521 0.000 0.982 85 T CA 0.294 62.194 62.100 -0.333 0.000 0.978 85 T CB 0.175 68.839 68.868 -0.340 0.000 0.930 85 T HN 0.345 nan 8.240 nan 0.000 0.447 86 Y N 2.237 122.398 120.300 -0.232 0.000 2.320 86 Y HA 0.498 5.048 4.550 0.000 0.000 0.334 86 Y C -0.300 175.558 175.900 -0.069 0.000 1.055 86 Y CA -0.899 57.172 58.100 -0.048 0.000 1.143 86 Y CB 0.734 39.222 38.460 0.048 0.000 1.193 86 Y HN 0.567 nan 8.280 nan 0.000 0.477 87 Y N 1.648 122.202 120.300 0.424 0.000 2.429 87 Y HA 0.531 5.081 4.550 0.000 0.000 0.342 87 Y C 0.131 176.285 175.900 0.423 0.000 1.004 87 Y CA -1.486 56.842 58.100 0.380 0.000 1.075 87 Y CB 1.349 39.939 38.460 0.217 0.000 1.214 87 Y HN 0.737 nan 8.280 nan 0.000 0.455 88 c N 1.629 120.389 118.600 0.267 0.000 2.365 88 c HA 0.814 5.384 4.570 0.000 0.000 0.349 88 c C -0.538 173.554 174.090 0.003 0.000 1.191 88 c CA -0.614 55.525 56.329 -0.317 0.000 2.114 88 c CB 1.114 42.996 42.510 -1.047 0.000 2.367 88 c HN 0.898 nan 8.230 nan 0.000 0.530 89 Q N 1.153 120.854 119.800 -0.165 0.000 2.345 89 Q HA 0.375 4.715 4.340 0.000 0.000 0.275 89 Q C -1.578 174.229 176.000 -0.321 0.000 1.063 89 Q CA -0.213 55.435 55.803 -0.259 0.000 0.819 89 Q CB 2.138 30.692 28.738 -0.306 0.000 1.356 89 Q HN 0.923 nan 8.270 nan 0.000 0.418 90 Q N 1.747 121.349 119.800 -0.329 0.000 2.293 90 Q HA 0.361 4.701 4.340 0.000 0.000 0.261 90 Q C -1.142 174.725 176.000 -0.221 0.000 0.960 90 Q CA -0.002 55.639 55.803 -0.269 0.000 0.882 90 Q CB 2.042 30.648 28.738 -0.220 0.000 1.275 90 Q HN 0.733 nan 8.270 nan 0.000 0.445 91 S N 3.247 118.846 115.700 -0.169 0.000 2.603 91 S HA 0.082 4.552 4.470 0.000 0.000 0.232 91 S C 0.981 175.528 174.600 -0.088 0.000 1.016 91 S CA -0.237 57.889 58.200 -0.124 0.000 0.976 91 S CB 0.209 63.353 63.200 -0.092 0.000 0.921 91 S HN 0.709 nan 8.310 nan 0.000 0.516 92 N N 1.390 120.039 118.700 -0.084 0.000 2.331 92 N HA -0.021 4.719 4.740 0.000 0.000 0.180 92 N C -0.582 174.901 175.510 -0.045 0.000 1.019 92 N CA 1.014 54.032 53.050 -0.053 0.000 0.881 92 N CB 0.374 38.836 38.487 -0.042 0.000 0.972 92 N HN 0.238 nan 8.380 nan 0.000 0.435 93 T N 0.115 114.636 114.554 -0.055 0.000 3.172 93 T HA 0.198 4.548 4.350 0.000 0.000 0.320 93 T C -0.947 173.720 174.700 -0.055 0.000 1.085 93 T CA -0.705 61.368 62.100 -0.045 0.000 1.052 93 T CB 1.876 70.724 68.868 -0.033 0.000 1.107 93 T HN -0.047 nan 8.240 nan 0.000 0.458 94 S N 4.561 120.233 115.700 -0.048 0.000 2.564 94 S HA 0.449 4.919 4.470 0.000 0.000 0.278 94 S C -1.822 172.753 174.600 -0.041 0.000 1.333 94 S CA -1.022 57.148 58.200 -0.050 0.000 1.048 94 S CB -0.107 63.068 63.200 -0.041 0.000 0.900 94 S HN 0.601 nan 8.310 nan 0.000 0.505 95 P HA 0.284 nan 4.420 nan 0.000 0.276 95 P C -0.920 176.326 177.300 -0.091 0.000 1.252 95 P CA -0.687 62.378 63.100 -0.058 0.000 0.802 95 P CB 0.499 32.173 31.700 -0.042 0.000 1.035 96 L N 1.527 122.672 121.223 -0.129 0.000 2.356 96 L HA 0.193 4.533 4.340 0.000 0.000 0.282 96 L C 1.056 177.745 176.870 -0.302 0.000 1.132 96 L CA -0.360 54.350 54.840 -0.217 0.000 0.923 96 L CB -0.484 41.424 42.059 -0.251 0.000 1.278 96 L HN 0.445 nan 8.230 nan 0.000 0.436 97 T N -1.321 113.095 114.554 -0.230 0.000 2.909 97 T HA 0.527 4.877 4.350 0.000 0.000 0.289 97 T C -0.247 174.310 174.700 -0.238 0.000 1.005 97 T CA -0.443 61.559 62.100 -0.164 0.000 1.084 97 T CB 1.188 70.017 68.868 -0.064 0.000 0.975 97 T HN 0.071 nan 8.240 nan 0.000 0.509 98 F N 0.340 120.257 119.950 -0.055 0.000 2.450 98 F HA 0.622 5.149 4.527 0.000 0.000 0.328 98 F C 1.480 177.290 175.800 0.017 0.000 1.068 98 F CA -0.565 57.413 58.000 -0.037 0.000 1.007 98 F CB 1.098 40.044 39.000 -0.089 0.000 1.251 98 F HN 0.948 nan 8.300 nan 0.000 0.492 99 G N 0.271 109.248 108.800 0.294 0.000 2.683 99 G HA2 0.193 4.153 3.960 0.000 0.000 0.260 99 G HA3 0.193 4.153 3.960 0.000 0.000 0.260 99 G C 0.217 175.312 174.900 0.326 0.000 1.238 99 G CA -0.435 44.815 45.100 0.250 0.000 0.934 99 G HN 0.600 nan 8.290 nan 0.000 0.534 100 Q N -0.164 119.787 119.800 0.252 0.000 2.320 100 Q HA 0.283 4.623 4.340 0.000 0.000 0.201 100 Q C 0.759 176.910 176.000 0.252 0.000 0.910 100 Q CA 0.615 56.569 55.803 0.252 0.000 0.946 100 Q CB -0.520 28.312 28.738 0.157 0.000 1.062 100 Q HN 1.847 nan 8.270 nan 0.000 0.503 101 G N 0.621 109.537 108.800 0.194 0.000 2.722 101 G HA2 -0.165 3.795 3.960 0.000 0.000 0.686 101 G HA3 -0.165 3.795 3.960 0.000 0.000 0.686 101 G C -0.889 173.975 174.900 -0.060 0.000 1.282 101 G CA -0.198 44.776 45.100 -0.209 0.000 0.817 101 G HN 0.262 nan 8.290 nan 0.000 0.605 102 T N 2.806 117.337 114.554 -0.037 0.000 2.792 102 T HA 0.544 4.894 4.350 0.000 0.000 0.280 102 T C 0.207 174.939 174.700 0.053 0.000 0.990 102 T CA -0.620 61.510 62.100 0.050 0.000 0.960 102 T CB 1.722 70.652 68.868 0.102 0.000 0.939 102 T HN 0.578 nan 8.240 nan 0.000 0.439 103 K N 3.903 124.339 120.400 0.061 0.000 2.300 103 K HA 0.382 4.703 4.320 0.000 0.000 0.264 103 K C -0.821 175.867 176.600 0.145 0.000 1.083 103 K CA -0.359 55.978 56.287 0.083 0.000 0.958 103 K CB 0.563 33.110 32.500 0.079 0.000 1.318 103 K HN 0.384 nan 8.250 nan 0.000 0.448 104 V N 4.229 124.263 119.914 0.200 0.000 2.461 104 V HA 0.159 4.279 4.120 0.000 0.000 0.275 104 V C 0.323 176.600 176.094 0.306 0.000 1.047 104 V CA -0.327 62.103 62.300 0.216 0.000 0.955 104 V CB 1.135 33.095 31.823 0.228 0.000 0.988 104 V HN 0.681 nan 8.190 nan 0.000 0.471 105 E N 5.221 125.578 120.200 0.261 0.000 2.199 105 E HA 0.426 4.776 4.350 0.000 0.000 0.269 105 E C -1.184 175.533 176.600 0.195 0.000 0.899 105 E CA -0.906 55.668 56.400 0.290 0.000 0.772 105 E CB 1.549 31.413 29.700 0.274 0.000 1.155 105 E HN 0.455 nan 8.360 nan 0.000 0.408 106 I N 3.503 124.154 120.570 0.135 0.000 2.395 106 I HA 0.181 4.351 4.170 0.000 0.000 0.289 106 I C 0.250 176.353 176.117 -0.025 0.000 1.023 106 I CA -0.336 60.982 61.300 0.030 0.000 1.350 106 I CB 0.661 38.638 38.000 -0.038 0.000 1.409 106 I HN 0.511 nan 8.210 nan 0.000 0.507 107 K N 7.213 127.588 120.400 -0.042 0.000 2.253 107 K HA 0.492 4.812 4.320 0.000 0.000 0.277 107 K C -0.306 176.123 176.600 -0.285 0.000 1.053 107 K CA -0.480 55.759 56.287 -0.080 0.000 0.892 107 K CB 0.839 33.367 32.500 0.046 0.000 1.102 107 K HN 0.705 nan 8.250 nan 0.000 0.469 108 R N 0.812 120.908 120.500 -0.673 0.000 2.950 108 R HA 0.489 4.829 4.340 0.000 0.000 0.253 108 R C -0.694 175.407 176.300 -0.333 0.000 1.168 108 R CA -0.847 54.969 56.100 -0.473 0.000 1.014 108 R CB -0.126 29.875 30.300 -0.498 0.000 1.228 108 R HN 0.534 nan 8.270 nan 0.000 0.487 109 T N -1.194 113.268 114.554 -0.152 0.000 2.903 109 T HA 0.184 4.534 4.350 0.000 0.000 0.314 109 T C 0.510 175.256 174.700 0.076 0.000 1.078 109 T CA -0.747 61.343 62.100 -0.017 0.000 1.114 109 T CB 0.590 69.455 68.868 -0.005 0.000 0.987 109 T HN 0.321 nan 8.240 nan 0.000 0.548 110 V N 2.228 122.243 119.914 0.167 0.000 2.673 110 V HA 0.464 4.584 4.120 0.000 0.000 0.303 110 V C 0.762 176.997 176.094 0.234 0.000 1.046 110 V CA 0.437 62.900 62.300 0.271 0.000 1.126 110 V CB 0.148 32.085 31.823 0.189 0.000 0.934 110 V HN 1.283 nan 8.190 nan 0.000 0.487 111 A N 4.617 127.635 122.820 0.331 0.000 2.402 111 A HA 0.822 5.142 4.320 0.000 0.000 0.291 111 A C -0.173 177.587 177.584 0.293 0.000 1.051 111 A CA -0.142 52.044 52.037 0.248 0.000 0.716 111 A CB 1.330 20.440 19.000 0.184 0.000 1.223 111 A HN 1.300 nan 8.150 nan 0.000 0.425 112 A N 3.928 126.874 122.820 0.209 0.000 2.351 112 A HA 0.757 5.077 4.320 0.000 0.000 0.257 112 A C -2.257 175.349 177.584 0.037 0.000 1.087 112 A CA -1.261 50.858 52.037 0.136 0.000 0.798 112 A CB -0.262 18.811 19.000 0.123 0.000 1.033 112 A HN 0.593 nan 8.150 nan 0.000 0.488 113 P HA 0.232 nan 4.420 nan 0.000 0.277 113 P C -0.515 176.770 177.300 -0.025 0.000 1.240 113 P CA -0.272 62.808 63.100 -0.034 0.000 0.798 113 P CB 1.032 32.536 31.700 -0.326 0.000 0.979 114 S N 0.690 116.420 115.700 0.050 0.000 2.422 114 S HA 0.321 4.791 4.470 0.000 0.000 0.298 114 S C -0.004 174.515 174.600 -0.136 0.000 1.118 114 S CA -0.535 57.635 58.200 -0.050 0.000 1.083 114 S CB 0.143 63.409 63.200 0.111 0.000 0.971 114 S HN 0.151 nan 8.310 nan 0.000 0.478 115 V N 5.291 124.992 119.914 -0.355 0.000 2.439 115 V HA 0.570 4.690 4.120 0.000 0.000 0.282 115 V C -0.694 175.070 176.094 -0.549 0.000 1.039 115 V CA -0.432 61.695 62.300 -0.287 0.000 0.913 115 V CB 0.538 32.227 31.823 -0.223 0.000 0.983 115 V HN 0.731 nan 8.190 nan 0.000 0.460 116 F N 4.118 124.032 119.950 -0.061 0.000 2.565 116 F HA 0.683 5.210 4.527 0.000 0.000 0.313 116 F C -0.242 175.441 175.800 -0.195 0.000 1.091 116 F CA -0.596 57.305 58.000 -0.166 0.000 0.915 116 F CB 2.038 40.938 39.000 -0.168 0.000 1.208 116 F HN 0.326 nan 8.300 nan 0.000 0.453 117 I N 2.422 122.915 120.570 -0.128 0.000 2.545 117 I HA 0.585 4.755 4.170 0.000 0.000 0.292 117 I C -1.777 174.237 176.117 -0.171 0.000 1.040 117 I CA -0.622 60.683 61.300 0.008 0.000 1.068 117 I CB 1.403 39.492 38.000 0.148 0.000 1.251 117 I HN 0.432 nan 8.210 nan 0.000 0.424 118 F N 7.897 128.048 119.950 0.336 0.000 2.493 118 F HA 0.571 5.098 4.527 0.000 0.000 0.329 118 F C -2.150 173.779 175.800 0.216 0.000 1.126 118 F CA -2.011 56.118 58.000 0.215 0.000 0.937 118 F CB 1.511 40.592 39.000 0.135 0.000 1.146 118 F HN 0.254 nan 8.300 nan 0.000 0.442 119 P HA 0.259 nan 4.420 nan 0.000 0.274 119 P C -2.737 174.517 177.300 -0.076 0.000 1.256 119 P CA -1.616 61.368 63.100 -0.194 0.000 0.795 119 P CB 0.158 31.455 31.700 -0.670 0.000 1.038 120 P HA 0.080 nan 4.420 nan 0.000 0.271 120 P C 0.204 177.402 177.300 -0.171 0.000 1.218 120 P CA 0.013 62.974 63.100 -0.233 0.000 0.780 120 P CB 0.192 31.601 31.700 -0.486 0.000 0.901 121 S N 1.381 117.005 115.700 -0.127 0.000 2.568 121 S HA -0.003 4.467 4.470 0.000 0.000 0.282 121 S C 1.049 175.595 174.600 -0.090 0.000 1.338 121 S CA -0.098 58.048 58.200 -0.091 0.000 1.045 121 S CB -0.011 63.143 63.200 -0.077 0.000 0.873 121 S HN 0.313 nan 8.310 nan 0.000 0.516 122 D N 2.323 122.686 120.400 -0.062 0.000 2.078 122 D HA -0.100 4.540 4.640 0.000 0.000 0.193 122 D C 1.840 178.113 176.300 -0.045 0.000 0.990 122 D CA 1.434 55.406 54.000 -0.046 0.000 0.827 122 D CB -0.377 40.406 40.800 -0.028 0.000 0.975 122 D HN 0.815 nan 8.370 nan 0.000 0.451 123 E N 0.246 120.421 120.200 -0.042 0.000 2.136 123 E HA -0.281 4.069 4.350 0.000 0.000 0.202 123 E C 1.985 178.556 176.600 -0.048 0.000 1.019 123 E CA 1.321 57.697 56.400 -0.040 0.000 0.819 123 E CB -0.034 29.643 29.700 -0.039 0.000 0.739 123 E HN 0.367 nan 8.360 nan 0.000 0.458 124 Q N -0.137 119.624 119.800 -0.064 0.000 2.083 124 Q HA -0.149 4.192 4.340 0.000 0.000 0.198 124 Q C 2.169 178.122 176.000 -0.079 0.000 0.969 124 Q CA 0.592 56.350 55.803 -0.076 0.000 0.838 124 Q CB 0.085 28.764 28.738 -0.097 0.000 0.900 124 Q HN 0.179 nan 8.270 nan 0.000 0.436 125 L N 1.498 122.668 121.223 -0.089 0.000 2.265 125 L HA -0.140 4.200 4.340 0.000 0.000 0.215 125 L C 2.189 179.036 176.870 -0.039 0.000 1.117 125 L CA 1.550 56.345 54.840 -0.076 0.000 0.782 125 L CB -0.632 41.387 42.059 -0.067 0.000 0.914 125 L HN 0.157 nan 8.230 nan 0.000 0.441 126 K N -0.643 119.736 120.400 -0.035 0.000 2.032 126 K HA -0.184 4.136 4.320 0.000 0.000 0.209 126 K C 2.228 178.814 176.600 -0.023 0.000 1.048 126 K CA 1.788 58.062 56.287 -0.023 0.000 0.927 126 K CB -0.065 32.421 32.500 -0.023 0.000 0.712 126 K HN 0.483 nan 8.250 nan 0.000 0.441 127 S N -1.226 114.456 115.700 -0.031 0.000 2.461 127 S HA 0.000 4.471 4.470 0.000 0.000 0.228 127 S C 1.185 175.769 174.600 -0.027 0.000 1.005 127 S CA 1.114 59.296 58.200 -0.029 0.000 0.942 127 S CB 0.363 63.543 63.200 -0.033 0.000 0.776 127 S HN 0.458 nan 8.310 nan 0.000 0.514 128 G N -0.433 108.348 108.800 -0.031 0.000 2.141 128 G HA2 -0.066 3.894 3.960 0.000 0.000 0.164 128 G HA3 -0.066 3.894 3.960 0.000 0.000 0.164 128 G C -0.022 174.860 174.900 -0.031 0.000 1.009 128 G CA -0.109 44.977 45.100 -0.023 0.000 0.677 128 G HN 0.733 nan 8.290 nan 0.000 0.508 129 T N -0.232 114.289 114.554 -0.056 0.000 2.916 129 T HA 0.767 5.117 4.350 0.000 0.000 0.305 129 T C -0.254 174.366 174.700 -0.134 0.000 1.119 129 T CA 0.248 62.305 62.100 -0.072 0.000 1.008 129 T CB 2.075 70.908 68.868 -0.058 0.000 1.129 129 T HN 1.494 nan 8.240 nan 0.000 0.480 130 A N 1.606 124.324 122.820 -0.169 0.000 2.288 130 A HA 0.745 5.065 4.320 0.000 0.000 0.320 130 A C -0.129 177.309 177.584 -0.242 0.000 1.217 130 A CA -0.584 51.266 52.037 -0.312 0.000 0.840 130 A CB 0.710 19.420 19.000 -0.484 0.000 1.179 130 A HN 0.620 nan 8.150 nan 0.000 0.504 131 S N 1.518 117.078 115.700 -0.234 0.000 2.640 131 S HA 0.453 4.924 4.470 0.000 0.000 0.320 131 S C -0.477 174.034 174.600 -0.149 0.000 1.097 131 S CA -0.406 57.692 58.200 -0.169 0.000 1.092 131 S CB 1.042 64.176 63.200 -0.109 0.000 0.988 131 S HN 0.584 nan 8.310 nan 0.000 0.470 132 V N 4.435 124.243 119.914 -0.176 0.000 2.364 132 V HA 0.439 4.559 4.120 0.000 0.000 0.272 132 V C 0.015 176.155 176.094 0.077 0.000 1.036 132 V CA -0.628 61.640 62.300 -0.054 0.000 0.880 132 V CB 1.189 32.888 31.823 -0.208 0.000 0.991 132 V HN 0.567 nan 8.190 nan 0.000 0.460 133 V N 4.689 124.791 119.914 0.313 0.000 2.435 133 V HA 0.442 4.562 4.120 0.000 0.000 0.290 133 V C -0.045 176.421 176.094 0.620 0.000 1.030 133 V CA -0.408 62.147 62.300 0.425 0.000 0.881 133 V CB 1.759 33.755 31.823 0.289 0.000 0.983 133 V HN 1.064 nan 8.190 nan 0.000 0.445 134 c N 7.448 126.402 118.600 0.590 0.000 2.408 134 c HA 0.701 5.271 4.570 0.000 0.000 0.321 134 c C -0.803 173.473 174.090 0.309 0.000 1.245 134 c CA -0.685 55.875 56.329 0.385 0.000 1.523 134 c CB 0.507 43.078 42.510 0.102 0.000 2.178 134 c HN 0.929 nan 8.230 nan 0.000 0.488 135 L N 6.689 128.106 121.223 0.323 0.000 2.319 135 L HA 0.629 4.969 4.340 0.000 0.000 0.281 135 L C -1.579 175.464 176.870 0.288 0.000 1.005 135 L CA -0.414 54.631 54.840 0.342 0.000 0.828 135 L CB 1.375 43.723 42.059 0.481 0.000 1.227 135 L HN 0.707 nan 8.230 nan 0.000 0.415 136 L N 5.293 126.646 121.223 0.217 0.000 2.265 136 L HA 0.413 4.753 4.340 0.000 0.000 0.289 136 L C -0.136 176.952 176.870 0.362 0.000 1.033 136 L CA 0.028 54.968 54.840 0.167 0.000 0.814 136 L CB 1.069 43.081 42.059 -0.078 0.000 1.203 136 L HN 0.537 nan 8.230 nan 0.000 0.423 137 N N 3.084 121.998 118.700 0.356 0.000 2.443 137 N HA 0.360 5.100 4.740 0.000 0.000 0.269 137 N C -1.011 174.675 175.510 0.293 0.000 0.985 137 N CA -0.534 52.719 53.050 0.338 0.000 0.921 137 N CB 0.417 39.112 38.487 0.348 0.000 1.195 137 N HN 0.532 nan 8.380 nan 0.000 0.492 138 N N 1.810 120.628 118.700 0.198 0.000 2.573 138 N HA -0.195 4.545 4.740 0.000 0.000 0.275 138 N C -1.483 174.103 175.510 0.128 0.000 1.208 138 N CA 0.864 53.954 53.050 0.067 0.000 0.688 138 N CB -1.314 37.209 38.487 0.060 0.000 0.882 138 N HN 0.477 nan 8.380 nan 0.000 0.548 139 F N -1.100 118.881 119.950 0.052 0.000 2.664 139 F HA 0.880 5.408 4.527 0.000 0.000 0.329 139 F C -0.711 175.221 175.800 0.220 0.000 1.090 139 F CA -1.355 56.653 58.000 0.014 0.000 0.978 139 F CB 1.341 40.172 39.000 -0.282 0.000 1.378 139 F HN 0.048 nan 8.300 nan 0.000 0.495 140 Y N 0.709 121.230 120.300 0.368 0.000 2.521 140 Y HA 0.564 5.114 4.550 0.000 0.000 0.328 140 Y C -3.161 173.052 175.900 0.521 0.000 1.151 140 Y CA -2.116 56.217 58.100 0.388 0.000 1.054 140 Y CB 2.481 41.041 38.460 0.166 0.000 1.338 140 Y HN 0.433 nan 8.280 nan 0.000 0.453 141 P HA 0.319 nan 4.420 nan 0.000 0.293 141 P C -0.102 177.189 177.300 -0.015 0.000 1.304 141 P CA -0.295 62.336 63.100 -0.782 0.000 0.767 141 P CB 0.713 32.033 31.700 -0.633 0.000 1.247 142 R N -0.594 119.759 120.500 -0.246 0.000 2.148 142 R HA -0.011 4.330 4.340 0.000 0.000 0.223 142 R C -0.162 176.207 176.300 0.115 0.000 1.088 142 R CA 0.921 56.910 56.100 -0.184 0.000 0.985 142 R CB -0.857 28.851 30.300 -0.987 0.000 0.880 142 R HN 0.247 nan 8.270 nan 0.000 0.451 143 E N 1.629 121.837 120.200 0.014 0.000 2.757 143 E HA 0.117 4.467 4.350 0.000 0.000 0.238 143 E C -0.845 175.802 176.600 0.079 0.000 1.057 143 E CA 0.877 57.286 56.400 0.015 0.000 0.952 143 E CB 0.795 30.472 29.700 -0.038 0.000 0.934 143 E HN 0.475 nan 8.360 nan 0.000 0.518 144 A N 4.055 126.888 122.820 0.021 0.000 2.422 144 A HA 0.530 4.850 4.320 0.000 0.000 0.302 144 A C -0.681 176.866 177.584 -0.062 0.000 1.041 144 A CA -0.905 51.101 52.037 -0.052 0.000 0.708 144 A CB 1.402 20.252 19.000 -0.249 0.000 1.257 144 A HN 0.247 nan 8.150 nan 0.000 0.414 145 K N 1.991 122.347 120.400 -0.074 0.000 2.263 145 K HA 0.531 4.851 4.320 0.000 0.000 0.272 145 K C -1.265 175.276 176.600 -0.099 0.000 1.033 145 K CA -0.209 56.038 56.287 -0.068 0.000 0.884 145 K CB 1.479 33.943 32.500 -0.060 0.000 1.107 145 K HN 0.473 nan 8.250 nan 0.000 0.460 146 V N 4.209 124.068 119.914 -0.091 0.000 2.495 146 V HA 0.341 4.461 4.120 0.000 0.000 0.298 146 V C -0.387 175.625 176.094 -0.137 0.000 1.031 146 V CA -0.718 61.494 62.300 -0.147 0.000 0.871 146 V CB 1.836 33.577 31.823 -0.137 0.000 0.988 146 V HN 0.653 nan 8.190 nan 0.000 0.432 147 Q N 3.159 122.825 119.800 -0.224 0.000 2.323 147 Q HA 0.392 4.732 4.340 0.000 0.000 0.271 147 Q C -1.728 174.136 176.000 -0.228 0.000 1.048 147 Q CA -0.523 55.196 55.803 -0.139 0.000 0.792 147 Q CB 2.804 31.492 28.738 -0.082 0.000 1.280 147 Q HN 0.724 nan 8.270 nan 0.000 0.441 148 W N 2.248 123.541 121.300 -0.011 0.000 2.361 148 W HA 0.389 5.049 4.660 0.000 0.000 0.309 148 W C -0.080 176.416 176.519 -0.039 0.000 1.122 148 W CA -0.358 56.982 57.345 -0.009 0.000 1.208 148 W CB 1.127 30.603 29.460 0.027 0.000 1.246 148 W HN 0.230 nan 8.180 nan 0.000 0.490 149 K N 2.382 122.876 120.400 0.157 0.000 2.394 149 K HA 0.466 4.786 4.320 0.000 0.000 0.260 149 K C -1.127 175.451 176.600 -0.036 0.000 0.967 149 K CA -0.595 55.708 56.287 0.027 0.000 0.855 149 K CB 1.618 34.090 32.500 -0.047 0.000 1.101 149 K HN 0.178 nan 8.250 nan 0.000 0.433 150 V N 4.225 124.057 119.914 -0.137 0.000 2.333 150 V HA 0.097 4.217 4.120 0.000 0.000 0.274 150 V C -0.115 175.675 176.094 -0.507 0.000 1.028 150 V CA -0.390 61.667 62.300 -0.404 0.000 0.851 150 V CB 1.064 32.648 31.823 -0.398 0.000 1.000 150 V HN 0.875 nan 8.190 nan 0.000 0.456 151 D N 4.230 124.341 120.400 -0.481 0.000 2.811 151 D HA -0.232 4.409 4.640 0.000 0.000 0.231 151 D C 1.020 177.198 176.300 -0.205 0.000 1.157 151 D CA 1.529 55.340 54.000 -0.315 0.000 0.716 151 D CB -0.903 39.721 40.800 -0.293 0.000 1.077 151 D HN 0.913 nan 8.370 nan 0.000 0.428 152 N N -2.716 115.877 118.700 -0.179 0.000 2.994 152 N HA -0.209 4.531 4.740 0.000 0.000 0.221 152 N C -0.164 175.287 175.510 -0.097 0.000 0.900 152 N CA 1.364 54.344 53.050 -0.116 0.000 1.008 152 N CB -1.022 37.412 38.487 -0.088 0.000 1.053 152 N HN 0.513 nan 8.380 nan 0.000 0.580 153 A N 0.657 123.402 122.820 -0.125 0.000 2.362 153 A HA 0.533 4.853 4.320 0.000 0.000 0.276 153 A C 0.441 177.991 177.584 -0.056 0.000 1.153 153 A CA -0.318 51.668 52.037 -0.086 0.000 0.813 153 A CB 0.300 19.240 19.000 -0.100 0.000 1.081 153 A HN 0.487 nan 8.150 nan 0.000 0.507 154 L N 2.641 123.851 121.223 -0.023 0.000 2.380 154 L HA 0.322 4.662 4.340 0.000 0.000 0.273 154 L C -0.027 176.863 176.870 0.034 0.000 1.138 154 L CA -0.182 54.664 54.840 0.011 0.000 0.832 154 L CB 0.695 42.758 42.059 0.007 0.000 1.124 154 L HN 0.678 nan 8.230 nan 0.000 0.454 155 Q N 3.486 123.336 119.800 0.083 0.000 2.222 155 Q HA 0.519 4.859 4.340 0.000 0.000 0.252 155 Q C -0.810 175.244 176.000 0.089 0.000 0.926 155 Q CA -0.398 55.458 55.803 0.089 0.000 0.899 155 Q CB 1.662 30.476 28.738 0.126 0.000 1.250 155 Q HN 0.813 nan 8.270 nan 0.000 0.441 156 S N -1.611 114.128 115.700 0.064 0.000 2.614 156 S HA 0.692 5.162 4.470 0.000 0.000 0.275 156 S C 0.396 175.023 174.600 0.045 0.000 1.161 156 S CA -0.053 58.182 58.200 0.058 0.000 0.969 156 S CB 1.622 64.848 63.200 0.043 0.000 1.059 156 S HN 0.949 nan 8.310 nan 0.000 0.482 157 G N 3.271 112.098 108.800 0.045 0.000 2.238 157 G HA2 -0.275 3.685 3.960 0.000 0.000 0.217 157 G HA3 -0.275 3.685 3.960 0.000 0.000 0.217 157 G C 0.553 175.466 174.900 0.022 0.000 0.996 157 G CA 0.239 45.358 45.100 0.031 0.000 0.632 157 G HN 0.852 nan 8.290 nan 0.000 0.503 158 N N 0.428 119.137 118.700 0.015 0.000 2.415 158 N HA 0.154 4.894 4.740 0.000 0.000 0.174 158 N C 1.400 176.885 175.510 -0.042 0.000 1.048 158 N CA 0.677 53.715 53.050 -0.019 0.000 0.895 158 N CB 0.203 38.667 38.487 -0.038 0.000 1.036 158 N HN 0.689 nan 8.380 nan 0.000 0.449 159 S N 0.204 115.902 115.700 -0.004 0.000 2.614 159 S HA 0.212 4.682 4.470 0.000 0.000 0.265 159 S C -0.318 174.324 174.600 0.069 0.000 1.303 159 S CA -0.298 57.923 58.200 0.035 0.000 1.000 159 S CB 1.702 65.037 63.200 0.224 0.000 0.935 159 S HN 0.272 nan 8.310 nan 0.000 0.551 160 Q N 0.458 120.315 119.800 0.096 0.000 2.327 160 Q HA 0.320 4.660 4.340 0.000 0.000 0.265 160 Q C -1.772 174.293 176.000 0.109 0.000 0.993 160 Q CA -0.369 55.485 55.803 0.085 0.000 0.885 160 Q CB 2.211 30.980 28.738 0.051 0.000 1.379 160 Q HN 0.851 nan 8.270 nan 0.000 0.408 161 E N 0.636 120.894 120.200 0.097 0.000 2.202 161 E HA 0.577 4.927 4.350 0.000 0.000 0.272 161 E C -1.174 175.476 176.600 0.083 0.000 0.951 161 E CA -0.503 55.959 56.400 0.102 0.000 0.813 161 E CB 2.049 31.806 29.700 0.096 0.000 1.151 161 E HN 0.315 nan 8.360 nan 0.000 0.398 162 S N 1.143 116.898 115.700 0.091 0.000 2.500 162 S HA 0.478 4.948 4.470 0.000 0.000 0.301 162 S C -0.750 173.906 174.600 0.093 0.000 1.092 162 S CA -0.773 57.474 58.200 0.079 0.000 1.030 162 S CB 1.539 64.782 63.200 0.072 0.000 1.031 162 S HN 0.225 nan 8.310 nan 0.000 0.483 163 V N 2.096 122.058 119.914 0.079 0.000 2.513 163 V HA 0.460 4.581 4.120 0.000 0.000 0.299 163 V C 0.763 176.909 176.094 0.087 0.000 1.035 163 V CA -0.712 61.637 62.300 0.082 0.000 0.889 163 V CB 1.836 33.673 31.823 0.023 0.000 0.988 163 V HN 0.883 nan 8.190 nan 0.000 0.440 164 T N 2.433 117.048 114.554 0.102 0.000 2.802 164 T HA 0.133 4.483 4.350 0.000 0.000 0.305 164 T C 0.047 174.833 174.700 0.143 0.000 1.053 164 T CA -0.048 62.112 62.100 0.101 0.000 1.058 164 T CB 0.661 69.571 68.868 0.069 0.000 0.988 164 T HN 0.777 nan 8.240 nan 0.000 0.539 165 E N 1.772 122.042 120.200 0.117 0.000 2.338 165 E HA 0.150 4.500 4.350 0.000 0.000 0.272 165 E C -0.159 176.383 176.600 -0.097 0.000 1.029 165 E CA -0.089 56.395 56.400 0.140 0.000 0.872 165 E CB 0.704 30.549 29.700 0.242 0.000 1.015 165 E HN 0.574 nan 8.360 nan 0.000 0.417 166 Q N 3.134 122.666 119.800 -0.447 0.000 2.283 166 Q HA -0.103 4.237 4.340 0.000 0.000 0.301 166 Q C -0.229 175.291 176.000 -0.799 0.000 1.063 166 Q CA 0.011 55.224 55.803 -0.982 0.000 0.952 166 Q CB 0.545 28.476 28.738 -1.345 0.000 1.166 166 Q HN 0.461 nan 8.270 nan 0.000 0.381 167 D N 2.045 122.135 120.400 -0.517 0.000 2.414 167 D HA -0.051 4.589 4.640 0.000 0.000 0.242 167 D C 0.566 176.756 176.300 -0.182 0.000 1.129 167 D CA 0.584 54.428 54.000 -0.260 0.000 0.885 167 D CB 1.138 41.821 40.800 -0.194 0.000 1.198 167 D HN 0.688 nan 8.370 nan 0.000 0.437 168 S N 3.149 118.830 115.700 -0.031 0.000 2.481 168 S HA -0.057 4.414 4.470 0.000 0.000 0.231 168 S C 1.309 175.916 174.600 0.012 0.000 0.996 168 S CA 0.653 58.887 58.200 0.057 0.000 0.942 168 S CB 0.213 63.472 63.200 0.097 0.000 0.768 168 S HN 0.525 nan 8.310 nan 0.000 0.520 169 K N 0.773 121.156 120.400 -0.028 0.000 2.325 169 K HA 0.089 4.409 4.320 0.000 0.000 0.203 169 K C 1.104 177.669 176.600 -0.059 0.000 1.128 169 K CA 0.987 57.256 56.287 -0.030 0.000 0.931 169 K CB 0.058 32.547 32.500 -0.019 0.000 1.125 169 K HN 0.476 nan 8.250 nan 0.000 0.487 170 D N -0.734 119.614 120.400 -0.087 0.000 2.398 170 D HA 0.064 4.704 4.640 0.000 0.000 0.210 170 D C -0.098 176.106 176.300 -0.161 0.000 1.094 170 D CA 0.076 54.016 54.000 -0.101 0.000 0.839 170 D CB 0.623 41.378 40.800 -0.074 0.000 0.963 170 D HN -0.106 nan 8.370 nan 0.000 0.506 171 S N -0.736 114.836 115.700 -0.213 0.000 3.586 171 S HA -0.156 4.314 4.470 0.000 0.000 0.309 171 S C 0.458 174.810 174.600 -0.413 0.000 1.195 171 S CA 0.988 58.993 58.200 -0.324 0.000 0.895 171 S CB -2.389 60.634 63.200 -0.294 0.000 0.983 171 S HN 0.867 nan 8.310 nan 0.000 0.563 172 T N -1.645 112.685 114.554 -0.372 0.000 2.922 172 T HA 0.803 5.153 4.350 0.000 0.000 0.281 172 T C -0.356 173.986 174.700 -0.597 0.000 1.005 172 T CA -0.680 61.195 62.100 -0.375 0.000 0.982 172 T CB 1.235 69.999 68.868 -0.174 0.000 1.158 172 T HN 0.184 nan 8.240 nan 0.000 0.566 173 Y N -0.977 119.055 120.300 -0.445 0.000 2.562 173 Y HA 0.668 5.218 4.550 0.000 0.000 0.343 173 Y C 0.434 175.948 175.900 -0.644 0.000 1.025 173 Y CA -0.933 56.824 58.100 -0.573 0.000 1.082 173 Y CB 2.751 40.736 38.460 -0.790 0.000 1.264 173 Y HN 0.716 nan 8.280 nan 0.000 0.478 174 S N 1.706 117.335 115.700 -0.118 0.000 2.570 174 S HA 0.719 5.189 4.470 0.000 0.000 0.286 174 S C -1.770 172.960 174.600 0.217 0.000 1.099 174 S CA -0.748 57.501 58.200 0.082 0.000 0.913 174 S CB 1.771 65.035 63.200 0.107 0.000 1.085 174 S HN 0.547 nan 8.310 nan 0.000 0.480 175 L N 2.343 123.789 121.223 0.372 0.000 2.422 175 L HA 0.778 5.118 4.340 0.000 0.000 0.264 175 L C -1.006 175.996 176.870 0.220 0.000 0.984 175 L CA -0.241 54.772 54.840 0.289 0.000 0.819 175 L CB 1.992 44.267 42.059 0.360 0.000 1.330 175 L HN 0.769 nan 8.230 nan 0.000 0.410 176 S N 1.899 117.704 115.700 0.176 0.000 2.532 176 S HA 0.642 5.112 4.470 0.000 0.000 0.299 176 S C -0.802 173.909 174.600 0.185 0.000 1.105 176 S CA -0.608 57.702 58.200 0.182 0.000 1.018 176 S CB 1.827 65.123 63.200 0.160 0.000 1.021 176 S HN 0.585 nan 8.310 nan 0.000 0.483 177 S N 2.046 117.891 115.700 0.242 0.000 2.456 177 S HA 0.624 5.094 4.470 0.000 0.000 0.316 177 S C -0.765 174.084 174.600 0.414 0.000 1.089 177 S CA -0.457 57.934 58.200 0.319 0.000 1.101 177 S CB 0.615 64.028 63.200 0.355 0.000 0.995 177 S HN 0.797 nan 8.310 nan 0.000 0.468 178 T N 5.669 120.372 114.554 0.249 0.000 2.821 178 T HA 0.332 4.682 4.350 0.000 0.000 0.307 178 T C -0.505 174.155 174.700 -0.066 0.000 1.034 178 T CA -0.400 61.767 62.100 0.112 0.000 0.953 178 T CB 0.656 69.561 68.868 0.061 0.000 0.968 178 T HN 0.505 nan 8.240 nan 0.000 0.462 179 L N 4.561 125.582 121.223 -0.337 0.000 2.295 179 L HA 0.381 4.721 4.340 0.000 0.000 0.288 179 L C 0.058 176.733 176.870 -0.324 0.000 1.079 179 L CA 0.335 54.821 54.840 -0.589 0.000 0.830 179 L CB 0.233 41.452 42.059 -1.400 0.000 1.200 179 L HN 0.515 nan 8.230 nan 0.000 0.438 180 T N 6.401 120.838 114.554 -0.194 0.000 2.744 180 T HA 0.577 4.927 4.350 0.000 0.000 0.291 180 T C -0.736 173.912 174.700 -0.085 0.000 0.957 180 T CA -0.298 61.730 62.100 -0.120 0.000 1.002 180 T CB 0.714 69.538 68.868 -0.073 0.000 0.919 180 T HN 0.264 nan 8.240 nan 0.000 0.468 181 L N 3.237 124.419 121.223 -0.067 0.000 2.445 181 L HA 0.508 4.848 4.340 0.000 0.000 0.262 181 L C 0.368 177.239 176.870 0.001 0.000 0.974 181 L CA -0.712 54.127 54.840 -0.003 0.000 0.822 181 L CB 2.203 44.297 42.059 0.058 0.000 1.339 181 L HN 0.771 nan 8.230 nan 0.000 0.409 182 S N 2.988 118.705 115.700 0.029 0.000 2.549 182 S HA 0.107 4.577 4.470 0.000 0.000 0.283 182 S C 1.226 175.860 174.600 0.057 0.000 1.320 182 S CA -0.076 58.140 58.200 0.026 0.000 1.058 182 S CB 0.773 63.990 63.200 0.028 0.000 0.882 182 S HN 0.719 nan 8.310 nan 0.000 0.498 183 K N 3.109 123.529 120.400 0.033 0.000 2.077 183 K HA -0.257 4.064 4.320 0.000 0.000 0.213 183 K C 2.108 178.783 176.600 0.125 0.000 1.051 183 K CA 2.004 58.331 56.287 0.067 0.000 0.929 183 K CB -1.180 31.337 32.500 0.028 0.000 0.715 183 K HN 0.896 nan 8.250 nan 0.000 0.451 184 A N 1.031 123.897 122.820 0.076 0.000 1.978 184 A HA -0.211 4.109 4.320 0.000 0.000 0.220 184 A C 1.798 179.422 177.584 0.065 0.000 1.170 184 A CA 2.210 54.283 52.037 0.060 0.000 0.636 184 A CB -0.578 18.441 19.000 0.032 0.000 0.810 184 A HN 0.499 nan 8.150 nan 0.000 0.448 185 D N -2.369 118.088 120.400 0.094 0.000 2.123 185 D HA -0.082 4.558 4.640 0.000 0.000 0.200 185 D C 1.692 178.112 176.300 0.200 0.000 0.976 185 D CA 1.257 55.323 54.000 0.110 0.000 0.831 185 D CB -0.264 40.615 40.800 0.132 0.000 0.974 185 D HN 0.578 nan 8.370 nan 0.000 0.469 186 Y N 1.677 122.055 120.300 0.131 0.000 2.114 186 Y HA -0.183 4.367 4.550 0.000 0.000 0.284 186 Y C 2.039 178.064 175.900 0.208 0.000 1.143 186 Y CA 1.518 59.746 58.100 0.213 0.000 1.135 186 Y CB 0.045 38.536 38.460 0.053 0.000 0.980 186 Y HN -0.124 nan 8.280 nan 0.000 0.499 187 E N 0.278 120.593 120.200 0.193 0.000 2.233 187 E HA -0.202 4.148 4.350 0.000 0.000 0.199 187 E C 0.767 177.351 176.600 -0.026 0.000 1.004 187 E CA 1.184 57.628 56.400 0.072 0.000 0.819 187 E CB -0.131 29.624 29.700 0.093 0.000 0.738 187 E HN 0.357 nan 8.360 nan 0.000 0.478 188 K N 0.647 121.005 120.400 -0.071 0.000 2.965 188 K HA 0.250 4.570 4.320 0.000 0.000 0.216 188 K C -0.676 175.679 176.600 -0.408 0.000 1.164 188 K CA 0.005 56.172 56.287 -0.200 0.000 1.153 188 K CB 0.125 32.492 32.500 -0.222 0.000 1.045 188 K HN 0.220 nan 8.250 nan 0.000 0.460 189 H N -1.676 117.366 119.070 -0.047 0.000 3.094 189 H HA 0.187 4.744 4.556 0.000 0.000 0.346 189 H C 0.413 175.668 175.328 -0.122 0.000 1.238 189 H CA -0.589 55.387 56.048 -0.119 0.000 1.209 189 H CB 2.277 31.919 29.762 -0.199 0.000 1.911 189 H HN -0.181 nan 8.280 nan 0.000 0.540 190 K N 0.949 121.341 120.400 -0.013 0.000 2.266 190 K HA 0.215 4.535 4.320 0.000 0.000 0.209 190 K C -0.037 176.551 176.600 -0.020 0.000 1.065 190 K CA 0.394 56.691 56.287 0.016 0.000 0.946 190 K CB 0.758 33.272 32.500 0.023 0.000 1.069 190 K HN 0.230 nan 8.250 nan 0.000 0.472 191 V N 2.697 122.496 119.914 -0.191 0.000 2.508 191 V HA 0.020 4.141 4.120 0.000 0.000 0.281 191 V C -0.932 174.853 176.094 -0.516 0.000 1.041 191 V CA 0.180 62.346 62.300 -0.224 0.000 1.016 191 V CB 0.103 31.815 31.823 -0.185 0.000 0.984 191 V HN 0.150 nan 8.190 nan 0.000 0.478 192 Y N 3.490 123.604 120.300 -0.311 0.000 2.376 192 Y HA 0.664 5.214 4.550 0.000 0.000 0.326 192 Y C 0.348 176.041 175.900 -0.346 0.000 0.970 192 Y CA -0.395 57.489 58.100 -0.359 0.000 1.248 192 Y CB 1.659 39.770 38.460 -0.582 0.000 1.117 192 Y HN 0.693 nan 8.280 nan 0.000 0.476 193 A N 2.125 124.929 122.820 -0.026 0.000 2.324 193 A HA 0.701 5.021 4.320 0.000 0.000 0.330 193 A C -0.919 176.558 177.584 -0.178 0.000 1.165 193 A CA -0.679 51.301 52.037 -0.096 0.000 0.813 193 A CB 0.752 19.682 19.000 -0.117 0.000 1.197 193 A HN 0.861 nan 8.150 nan 0.000 0.484 194 c N 2.036 120.393 118.600 -0.404 0.000 2.369 194 c HA 0.756 5.326 4.570 0.000 0.000 0.322 194 c C -0.473 173.349 174.090 -0.447 0.000 1.258 194 c CA -0.386 55.476 56.329 -0.777 0.000 1.487 194 c CB 0.104 42.032 42.510 -0.970 0.000 2.165 194 c HN 0.929 nan 8.230 nan 0.000 0.483 195 E N 4.327 124.284 120.200 -0.404 0.000 2.155 195 E HA 0.585 4.935 4.350 0.000 0.000 0.264 195 E C -1.333 175.129 176.600 -0.230 0.000 0.886 195 E CA -0.382 55.866 56.400 -0.254 0.000 0.752 195 E CB 1.729 31.318 29.700 -0.185 0.000 1.133 195 E HN 0.705 nan 8.360 nan 0.000 0.414 196 V N 3.934 123.729 119.914 -0.199 0.000 2.370 196 V HA 0.331 4.451 4.120 0.000 0.000 0.283 196 V C -0.093 175.924 176.094 -0.128 0.000 1.023 196 V CA -0.494 61.698 62.300 -0.180 0.000 0.857 196 V CB 1.760 33.462 31.823 -0.203 0.000 0.985 196 V HN 0.685 nan 8.190 nan 0.000 0.443 197 T N 4.576 119.066 114.554 -0.107 0.000 2.770 197 T HA 0.579 4.929 4.350 0.000 0.000 0.283 197 T C -0.889 173.792 174.700 -0.032 0.000 0.988 197 T CA -0.292 61.766 62.100 -0.070 0.000 0.957 197 T CB 0.568 69.393 68.868 -0.071 0.000 0.930 197 T HN 0.870 nan 8.240 nan 0.000 0.443 198 H N 1.073 120.065 119.070 -0.131 0.000 2.996 198 H HA 0.328 4.884 4.556 0.000 0.000 0.368 198 H C 1.001 176.289 175.328 -0.068 0.000 1.185 198 H CA -0.543 55.428 56.048 -0.128 0.000 1.160 198 H CB 1.456 31.102 29.762 -0.194 0.000 1.820 198 H HN 0.400 nan 8.280 nan 0.000 0.547 199 Q N 2.288 121.581 119.800 -0.845 0.000 2.156 199 Q HA -0.149 4.191 4.340 0.000 0.000 0.211 199 Q C 1.408 177.270 176.000 -0.230 0.000 0.995 199 Q CA 2.200 57.699 55.803 -0.507 0.000 0.877 199 Q CB -0.264 28.158 28.738 -0.526 0.000 0.920 199 Q HN 0.901 nan 8.270 nan 0.000 0.416 200 G N -0.876 107.883 108.800 -0.069 0.000 2.880 200 G HA2 0.072 4.032 3.960 0.000 0.000 0.209 200 G HA3 0.072 4.032 3.960 0.000 0.000 0.209 200 G C 0.222 175.191 174.900 0.115 0.000 1.157 200 G CA -0.221 44.965 45.100 0.143 0.000 0.779 200 G HN 0.050 nan 8.290 nan 0.000 0.539 201 L N 2.057 123.340 121.223 0.099 0.000 2.281 201 L HA 0.256 4.596 4.340 0.000 0.000 0.285 201 L C 1.923 178.793 176.870 0.000 0.000 1.074 201 L CA -0.195 54.667 54.840 0.037 0.000 0.817 201 L CB 1.281 43.353 42.059 0.021 0.000 1.168 201 L HN 0.177 nan 8.230 nan 0.000 0.434 202 S N 1.778 117.475 115.700 -0.004 0.000 2.370 202 S HA -0.052 4.418 4.470 0.000 0.000 0.226 202 S C 0.691 175.277 174.600 -0.024 0.000 1.033 202 S CA 0.958 59.150 58.200 -0.014 0.000 1.011 202 S CB -0.096 63.097 63.200 -0.011 0.000 0.852 202 S HN 0.664 nan 8.310 nan 0.000 0.457 203 S N 1.056 116.740 115.700 -0.028 0.000 2.595 203 S HA 0.730 5.200 4.470 0.000 0.000 0.281 203 S C -3.271 171.302 174.600 -0.045 0.000 1.117 203 S CA -1.678 56.501 58.200 -0.036 0.000 0.873 203 S CB 1.190 64.369 63.200 -0.035 0.000 1.108 203 S HN 0.147 nan 8.310 nan 0.000 0.477 204 P HA 0.329 nan 4.420 nan 0.000 0.269 204 P C -1.155 176.098 177.300 -0.079 0.000 1.209 204 P CA -0.401 62.658 63.100 -0.068 0.000 0.776 204 P CB 0.375 32.031 31.700 -0.073 0.000 0.876 205 V N 2.742 122.597 119.914 -0.098 0.000 2.459 205 V HA 0.389 4.509 4.120 0.000 0.000 0.295 205 V C -0.002 176.010 176.094 -0.136 0.000 1.029 205 V CA -0.245 61.989 62.300 -0.111 0.000 0.874 205 V CB 1.843 33.593 31.823 -0.121 0.000 0.985 205 V HN 0.576 nan 8.190 nan 0.000 0.438 206 T N 4.168 118.646 114.554 -0.127 0.000 2.807 206 T HA 0.645 4.995 4.350 0.000 0.000 0.279 206 T C -0.550 174.068 174.700 -0.137 0.000 0.993 206 T CA -0.845 61.170 62.100 -0.141 0.000 0.970 206 T CB 1.713 70.510 68.868 -0.118 0.000 0.950 206 T HN 0.482 nan 8.240 nan 0.000 0.441 207 K N 1.776 122.083 120.400 -0.155 0.000 2.397 207 K HA 0.750 5.070 4.320 0.000 0.000 0.253 207 K C -0.890 175.650 176.600 -0.101 0.000 0.932 207 K CA -0.401 55.812 56.287 -0.123 0.000 0.795 207 K CB 1.474 33.887 32.500 -0.144 0.000 1.159 207 K HN 0.846 nan 8.250 nan 0.000 0.424 208 S N 1.424 117.095 115.700 -0.048 0.000 2.643 208 S HA 0.762 5.232 4.470 0.000 0.000 0.270 208 S C -1.371 173.271 174.600 0.071 0.000 1.166 208 S CA -1.081 57.078 58.200 -0.069 0.000 0.815 208 S CB 0.813 63.947 63.200 -0.110 0.000 1.139 208 S HN 0.477 nan 8.310 nan 0.000 0.472 209 F N -1.334 118.694 119.950 0.129 0.000 2.685 209 F HA 0.788 5.315 4.527 0.000 0.000 0.315 209 F C -1.565 174.326 175.800 0.152 0.000 1.126 209 F CA -1.129 56.947 58.000 0.125 0.000 0.950 209 F CB 0.763 39.846 39.000 0.138 0.000 1.360 209 F HN 0.497 nan 8.300 nan 0.000 0.469 210 N N 1.037 120.040 118.700 0.506 0.000 2.314 210 N HA 0.308 5.048 4.740 0.000 0.000 0.304 210 N C -1.201 174.556 175.510 0.413 0.000 1.073 210 N CA -0.803 52.487 53.050 0.401 0.000 0.822 210 N CB 2.472 41.072 38.487 0.188 0.000 1.280 210 N HN 0.690 nan 8.380 nan 0.000 0.489 211 R N 0.527 121.247 120.500 0.367 0.000 2.449 211 R HA 0.183 4.524 4.340 0.000 0.000 0.296 211 R C 1.060 177.434 176.300 0.123 0.000 1.047 211 R CA 1.284 57.523 56.100 0.233 0.000 1.018 211 R CB -0.187 30.194 30.300 0.135 0.000 0.962 211 R HN 0.873 nan 8.270 nan 0.000 0.428 212 G N 3.327 112.172 108.800 0.075 0.000 2.609 212 G HA2 -0.373 3.587 3.960 0.000 0.000 0.235 212 G HA3 -0.373 3.587 3.960 0.000 0.000 0.235 212 G C 0.178 175.105 174.900 0.045 0.000 1.177 212 G CA 0.525 45.655 45.100 0.050 0.000 0.707 212 G HN 0.677 nan 8.290 nan 0.000 0.513 213 E N 1.602 121.843 120.200 0.068 0.000 2.238 213 E HA 0.365 4.715 4.350 0.000 0.000 0.264 213 E C 0.809 177.447 176.600 0.062 0.000 1.136 213 E CA -0.313 56.125 56.400 0.064 0.000 0.929 213 E CB -0.309 29.437 29.700 0.077 0.000 1.010 213 E HN 0.448 nan 8.360 nan 0.000 0.440 214 C N 0.000 119.326 119.300 0.043 0.000 2.653 214 C HA 0.000 4.460 4.460 0.000 0.000 0.325 214 C CA 0.000 59.041 59.018 0.038 0.000 1.963 214 C CB 0.000 27.755 27.740 0.026 0.000 2.134 214 C HN 0.000 nan 8.230 nan 0.000 0.568