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 3k2u_1_L DATA FIRST_RESID 1 DATA SEQUENCE DIQMTQSPSS LSASVGDRVT ITcRASQDVS TAVAWYQQKP GKAPKLLIYS DATA SEQUENCE ASFLYSGVPS RFSGSGSGTD FTLTISSLQP EDFATYYcQQ SNRAPATFGQ DATA SEQUENCE GTKVEIKRTV AAPSVFIFPP SDEQLXXXTA SVVcLLNNFY PREAKVQWKV DATA SEQUENCE DNALQSGNSQ ESVTEQDXXX 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 0.000 176.302 176.300 0.003 0.000 2.045 1 D CA 0.000 54.001 54.000 0.001 0.000 0.868 1 D CB 0.000 40.800 40.800 -0.000 0.000 0.688 2 I N 1.027 121.595 120.570 -0.003 0.000 2.752 2 I HA -0.107 4.058 4.170 -0.008 0.000 0.289 2 I C 0.868 176.986 176.117 0.002 0.000 1.197 2 I CA 0.896 62.194 61.300 -0.003 0.000 1.432 2 I CB 0.207 38.196 38.000 -0.018 0.000 1.359 2 I HN 0.101 nan 8.210 nan 0.000 0.571 3 Q N 7.233 127.041 119.800 0.013 0.000 2.322 3 Q HA 0.441 4.776 4.340 -0.008 0.000 0.265 3 Q C -1.244 174.772 176.000 0.027 0.000 0.985 3 Q CA -0.929 54.888 55.803 0.023 0.000 0.849 3 Q CB 1.403 30.159 28.738 0.030 0.000 1.274 3 Q HN 0.512 nan 8.270 nan 0.000 0.449 4 M N 2.951 122.568 119.600 0.028 0.000 2.205 4 M HA 0.335 4.810 4.480 -0.008 0.000 0.344 4 M C -0.874 175.463 176.300 0.061 0.000 1.085 4 M CA -0.395 54.923 55.300 0.030 0.000 1.001 4 M CB 1.461 34.052 32.600 -0.014 0.000 1.626 4 M HN 0.468 nan 8.290 nan 0.000 0.442 5 T N 3.810 118.409 114.554 0.075 0.000 2.809 5 T HA 0.424 4.769 4.350 -0.008 0.000 0.296 5 T C 0.137 174.901 174.700 0.108 0.000 1.015 5 T CA -0.601 61.551 62.100 0.085 0.000 0.954 5 T CB 1.176 70.089 68.868 0.075 0.000 0.950 5 T HN 0.508 nan 8.240 nan 0.000 0.450 6 Q N 1.545 121.417 119.800 0.120 0.000 2.260 6 Q HA 0.715 5.050 4.340 -0.008 0.000 0.238 6 Q C -0.456 175.623 176.000 0.132 0.000 0.948 6 Q CA -0.712 55.185 55.803 0.156 0.000 0.895 6 Q CB 1.241 30.086 28.738 0.178 0.000 1.218 6 Q HN 0.504 nan 8.270 nan 0.000 0.470 7 S N 1.393 117.178 115.700 0.143 0.000 2.566 7 S HA 0.449 4.914 4.470 -0.008 0.000 0.273 7 S C -2.586 172.073 174.600 0.097 0.000 1.157 7 S CA -0.889 57.374 58.200 0.105 0.000 0.938 7 S CB 1.908 65.161 63.200 0.089 0.000 1.087 7 S HN 0.452 nan 8.310 nan 0.000 0.474 8 P HA 0.306 nan 4.420 nan 0.000 0.282 8 P C 0.652 177.997 177.300 0.076 0.000 1.287 8 P CA -0.543 62.599 63.100 0.069 0.000 0.792 8 P CB 0.583 32.317 31.700 0.056 0.000 1.163 9 S N -1.126 114.614 115.700 0.067 0.000 2.402 9 S HA -0.000 4.465 4.470 -0.008 0.000 0.229 9 S C 0.867 175.508 174.600 0.068 0.000 1.021 9 S CA 0.862 59.100 58.200 0.065 0.000 0.974 9 S CB -0.911 62.323 63.200 0.057 0.000 0.800 9 S HN 0.800 nan 8.310 nan 0.000 0.484 10 S N 0.169 115.912 115.700 0.072 0.000 2.586 10 S HA 0.633 5.098 4.470 -0.008 0.000 0.277 10 S C -1.624 173.025 174.600 0.082 0.000 1.131 10 S CA -1.048 57.203 58.200 0.086 0.000 0.848 10 S CB 1.150 64.403 63.200 0.089 0.000 1.091 10 S HN 1.022 nan 8.310 nan 0.000 0.453 11 L N -1.547 119.734 121.223 0.096 0.000 2.545 11 L HA 0.932 5.267 4.340 -0.008 0.000 0.258 11 L C -0.775 176.156 176.870 0.101 0.000 0.942 11 L CA -0.645 54.245 54.840 0.082 0.000 0.855 11 L CB 1.531 43.626 42.059 0.059 0.000 1.374 11 L HN 0.618 nan 8.230 nan 0.000 0.411 12 S N 0.945 116.701 115.700 0.093 0.000 2.565 12 S HA 1.003 5.468 4.470 -0.008 0.000 0.290 12 S C -0.256 174.392 174.600 0.080 0.000 1.150 12 S CA -0.019 58.247 58.200 0.110 0.000 1.058 12 S CB 1.610 64.886 63.200 0.126 0.000 1.032 12 S HN 1.220 nan 8.310 nan 0.000 0.510 13 A N 1.576 124.441 122.820 0.075 0.000 2.605 13 A HA 0.729 5.043 4.320 -0.008 0.000 0.294 13 A C -0.365 177.233 177.584 0.023 0.000 1.062 13 A CA -0.730 51.331 52.037 0.040 0.000 0.682 13 A CB 1.018 20.030 19.000 0.020 0.000 1.278 13 A HN 0.609 nan 8.150 nan 0.000 0.410 14 S N -0.540 115.163 115.700 0.004 0.000 2.661 14 S HA 0.528 4.993 4.470 -0.008 0.000 0.265 14 S C 0.420 175.003 174.600 -0.028 0.000 1.225 14 S CA -0.494 57.694 58.200 -0.020 0.000 0.986 14 S CB 1.039 64.227 63.200 -0.019 0.000 1.008 14 S HN 0.782 nan 8.310 nan 0.000 0.565 15 V N 1.391 121.280 119.914 -0.040 0.000 2.715 15 V HA 0.440 4.555 4.120 -0.008 0.000 0.299 15 V C 1.512 177.581 176.094 -0.041 0.000 1.054 15 V CA 1.228 63.504 62.300 -0.040 0.000 1.077 15 V CB 0.149 31.946 31.823 -0.043 0.000 0.972 15 V HN 1.234 nan 8.190 nan 0.000 0.484 16 G N 3.528 112.299 108.800 -0.048 0.000 2.267 16 G HA2 -0.263 3.692 3.960 -0.008 0.000 0.257 16 G HA3 -0.263 3.692 3.960 -0.008 0.000 0.257 16 G C 0.127 174.993 174.900 -0.057 0.000 0.998 16 G CA 0.418 45.486 45.100 -0.053 0.000 0.620 16 G HN 0.730 nan 8.290 nan 0.000 0.529 17 D N -0.228 120.142 120.400 -0.050 0.000 2.278 17 D HA 0.473 5.108 4.640 -0.008 0.000 0.240 17 D C 0.969 177.227 176.300 -0.069 0.000 1.347 17 D CA 0.375 54.346 54.000 -0.049 0.000 0.945 17 D CB 0.190 40.969 40.800 -0.035 0.000 1.175 17 D HN 0.434 nan 8.370 nan 0.000 0.519 18 R N 0.073 120.533 120.500 -0.066 0.000 2.451 18 R HA 0.486 4.821 4.340 -0.008 0.000 0.307 18 R C -1.740 174.509 176.300 -0.085 0.000 0.965 18 R CA -0.635 55.413 56.100 -0.087 0.000 0.865 18 R CB 0.860 31.114 30.300 -0.077 0.000 1.174 18 R HN 0.154 nan 8.270 nan 0.000 0.455 19 V N 2.914 122.760 119.914 -0.113 0.000 2.612 19 V HA 0.521 4.636 4.120 -0.008 0.000 0.301 19 V C -0.089 175.922 176.094 -0.138 0.000 1.046 19 V CA -0.495 61.737 62.300 -0.112 0.000 0.946 19 V CB 1.965 33.710 31.823 -0.129 0.000 1.003 19 V HN 0.790 nan 8.190 nan 0.000 0.459 20 T N 5.098 119.585 114.554 -0.112 0.000 3.050 20 T HA 0.564 4.909 4.350 -0.008 0.000 0.310 20 T C -0.579 174.066 174.700 -0.092 0.000 0.978 20 T CA -0.127 61.902 62.100 -0.119 0.000 1.013 20 T CB 0.601 69.422 68.868 -0.078 0.000 1.000 20 T HN 0.390 nan 8.240 nan 0.000 0.447 21 I N 3.369 123.854 120.570 -0.142 0.000 2.460 21 I HA 0.533 4.698 4.170 -0.008 0.000 0.298 21 I C 0.886 177.033 176.117 0.050 0.000 0.989 21 I CA -0.775 60.497 61.300 -0.046 0.000 1.173 21 I CB 2.026 39.985 38.000 -0.069 0.000 1.338 21 I HN 0.587 nan 8.210 nan 0.000 0.456 22 T N 1.321 115.972 114.554 0.163 0.000 2.950 22 T HA 0.644 4.989 4.350 -0.008 0.000 0.288 22 T C -0.748 174.159 174.700 0.346 0.000 1.035 22 T CA -0.808 61.435 62.100 0.239 0.000 1.028 22 T CB 1.955 70.910 68.868 0.146 0.000 1.109 22 T HN 0.758 nan 8.240 nan 0.000 0.514 23 c N 1.620 120.435 118.600 0.359 0.000 2.871 23 c HA 0.686 5.251 4.570 -0.008 0.000 0.378 23 c C -1.149 173.113 174.090 0.286 0.000 1.052 23 c CA -0.558 55.945 56.329 0.291 0.000 1.250 23 c CB 0.488 43.144 42.510 0.243 0.000 1.689 23 c HN 1.085 nan 8.230 nan 0.000 0.506 24 R N 3.560 124.179 120.500 0.197 0.000 2.562 24 R HA 0.775 5.110 4.340 -0.008 0.000 0.298 24 R C -0.388 176.001 176.300 0.149 0.000 0.961 24 R CA -0.296 55.914 56.100 0.184 0.000 0.881 24 R CB 2.072 32.443 30.300 0.118 0.000 1.159 24 R HN 0.878 nan 8.270 nan 0.000 0.450 25 A N 0.904 123.828 122.820 0.173 0.000 2.312 25 A HA 0.244 4.559 4.320 -0.008 0.000 0.326 25 A C 1.018 178.652 177.584 0.084 0.000 1.172 25 A CA -0.566 51.536 52.037 0.109 0.000 0.821 25 A CB 1.151 20.221 19.000 0.118 0.000 1.166 25 A HN 0.877 nan 8.150 nan 0.000 0.493 26 S N 1.413 117.146 115.700 0.055 0.000 2.537 26 S HA -0.047 4.418 4.470 -0.008 0.000 0.240 26 S C 0.602 175.227 174.600 0.043 0.000 0.981 26 S CA 1.235 59.462 58.200 0.045 0.000 0.948 26 S CB -0.333 62.887 63.200 0.033 0.000 0.759 26 S HN 0.757 nan 8.310 nan 0.000 0.531 27 Q N -0.463 119.368 119.800 0.052 0.000 2.857 27 Q HA 0.365 4.700 4.340 -0.008 0.000 0.319 27 Q C -1.796 174.249 176.000 0.075 0.000 0.963 27 Q CA -0.978 54.854 55.803 0.049 0.000 0.770 27 Q CB 0.825 29.583 28.738 0.033 0.000 1.492 27 Q HN 0.191 nan 8.270 nan 0.000 0.493 28 D N 1.303 121.744 120.400 0.068 0.000 2.277 28 D HA 0.202 4.837 4.640 -0.008 0.000 0.249 28 D C 0.028 176.387 176.300 0.097 0.000 1.134 28 D CA 0.025 54.081 54.000 0.094 0.000 0.863 28 D CB 1.617 42.456 40.800 0.065 0.000 1.143 28 D HN 0.416 nan 8.370 nan 0.000 0.458 29 V N 0.747 120.756 119.914 0.160 0.000 3.159 29 V HA 0.249 4.364 4.120 -0.008 0.000 0.333 29 V C 1.088 177.266 176.094 0.140 0.000 1.424 29 V CA 0.144 62.500 62.300 0.093 0.000 1.125 29 V CB -0.142 31.671 31.823 -0.016 0.000 1.075 29 V HN 0.634 nan 8.190 nan 0.000 0.482 30 S N 2.297 118.118 115.700 0.201 0.000 4.150 30 S HA -0.334 4.131 4.470 -0.008 0.000 0.551 30 S C 1.408 176.196 174.600 0.313 0.000 1.874 30 S CA 3.328 61.644 58.200 0.193 0.000 4.241 30 S CB -1.550 61.713 63.200 0.105 0.000 0.292 30 S HN 1.614 nan 8.310 nan 0.000 0.469 31 T N -1.041 113.632 114.554 0.198 0.000 3.084 31 T HA 0.676 5.021 4.350 -0.008 0.000 0.270 31 T C 0.160 174.889 174.700 0.048 0.000 1.008 31 T CA 0.744 62.972 62.100 0.214 0.000 0.900 31 T CB 0.614 69.597 68.868 0.192 0.000 1.084 31 T HN 0.988 nan 8.240 nan 0.000 0.538 32 A N 1.612 124.415 122.820 -0.029 0.000 3.052 32 A HA 0.589 4.904 4.320 -0.008 0.000 0.266 32 A C -0.010 177.429 177.584 -0.241 0.000 1.855 32 A CA -0.247 51.730 52.037 -0.099 0.000 1.473 32 A CB -0.847 18.105 19.000 -0.080 0.000 1.038 32 A HN 0.422 nan 8.150 nan 0.000 0.619 33 V N 0.566 120.312 119.914 -0.281 0.000 2.638 33 V HA 0.735 4.850 4.120 -0.008 0.000 0.306 33 V C 0.135 176.042 176.094 -0.313 0.000 1.052 33 V CA -0.158 61.870 62.300 -0.454 0.000 0.885 33 V CB 1.788 33.114 31.823 -0.829 0.000 0.999 33 V HN 0.850 nan 8.190 nan 0.000 0.424 34 A N 3.849 126.430 122.820 -0.399 0.000 2.413 34 A HA 0.926 5.241 4.320 -0.008 0.000 0.307 34 A C -1.863 175.392 177.584 -0.547 0.000 1.087 34 A CA -0.564 51.262 52.037 -0.351 0.000 0.750 34 A CB 1.272 20.068 19.000 -0.340 0.000 1.296 34 A HN 0.786 nan 8.150 nan 0.000 0.423 35 W N 0.185 121.301 121.300 -0.306 0.000 2.632 35 W HA 0.677 5.331 4.660 -0.009 0.000 0.328 35 W C -1.179 175.147 176.519 -0.321 0.000 1.044 35 W CA 0.115 57.373 57.345 -0.144 0.000 1.225 35 W CB 1.597 31.054 29.460 -0.005 0.000 1.396 35 W HN 0.616 nan 8.180 nan 0.000 0.499 36 Y N 0.922 121.466 120.300 0.406 0.000 2.536 36 Y HA 0.405 4.950 4.550 -0.008 0.000 0.347 36 Y C -0.212 175.839 175.900 0.252 0.000 1.000 36 Y CA -1.466 56.800 58.100 0.276 0.000 1.051 36 Y CB 2.100 40.707 38.460 0.244 0.000 1.259 36 Y HN 0.291 nan 8.280 nan 0.000 0.468 37 Q N 2.556 122.470 119.800 0.190 0.000 2.325 37 Q HA 0.338 4.673 4.340 -0.008 0.000 0.270 37 Q C -1.533 174.398 176.000 -0.114 0.000 1.020 37 Q CA -0.824 54.863 55.803 -0.193 0.000 0.785 37 Q CB 1.780 30.363 28.738 -0.259 0.000 1.259 37 Q HN 0.819 nan 8.270 nan 0.000 0.452 38 Q N 4.536 124.233 119.800 -0.171 0.000 2.401 38 Q HA 0.274 4.609 4.340 -0.008 0.000 0.260 38 Q C -0.928 174.957 176.000 -0.192 0.000 1.034 38 Q CA -0.744 55.005 55.803 -0.089 0.000 0.737 38 Q CB 0.966 29.736 28.738 0.053 0.000 1.227 38 Q HN 0.443 nan 8.270 nan 0.000 0.488 39 K N 3.180 123.471 120.400 -0.182 0.000 2.286 39 K HA 0.220 4.535 4.320 -0.008 0.000 0.256 39 K C -2.410 174.090 176.600 -0.167 0.000 0.999 39 K CA -1.616 54.536 56.287 -0.225 0.000 0.908 39 K CB -0.112 32.313 32.500 -0.125 0.000 0.981 39 K HN 0.502 nan 8.250 nan 0.000 0.500 40 P HA -0.051 nan 4.420 nan 0.000 0.261 40 P C 0.350 177.643 177.300 -0.012 0.000 1.183 40 P CA 0.877 63.947 63.100 -0.052 0.000 0.761 40 P CB 0.196 31.927 31.700 0.052 0.000 0.785 41 G N 1.630 110.427 108.800 -0.006 0.000 2.258 41 G HA2 -0.253 3.702 3.960 -0.008 0.000 0.274 41 G HA3 -0.253 3.702 3.960 -0.008 0.000 0.274 41 G C 0.218 175.108 174.900 -0.017 0.000 1.021 41 G CA 0.241 45.338 45.100 -0.004 0.000 0.798 41 G HN 0.467 nan 8.290 nan 0.000 0.507 42 K N -0.655 119.726 120.400 -0.032 0.000 2.352 42 K HA 0.825 5.140 4.320 -0.008 0.000 0.240 42 K C 0.343 176.914 176.600 -0.048 0.000 1.017 42 K CA -0.146 56.121 56.287 -0.034 0.000 0.851 42 K CB 1.758 34.238 32.500 -0.033 0.000 1.261 42 K HN 0.529 nan 8.250 nan 0.000 0.451 43 A N 1.878 124.671 122.820 -0.045 0.000 2.354 43 A HA 0.503 4.818 4.320 -0.008 0.000 0.269 43 A C -2.251 175.302 177.584 -0.051 0.000 1.109 43 A CA -1.237 50.764 52.037 -0.061 0.000 0.800 43 A CB -0.294 18.676 19.000 -0.050 0.000 1.045 43 A HN 0.292 nan 8.150 nan 0.000 0.489 44 P HA 0.165 nan 4.420 nan 0.000 0.266 44 P C -0.681 176.647 177.300 0.048 0.000 1.195 44 P CA 0.402 63.482 63.100 -0.034 0.000 0.768 44 P CB 0.395 31.997 31.700 -0.163 0.000 0.838 45 K N 1.936 122.409 120.400 0.122 0.000 2.324 45 K HA 0.433 4.748 4.320 -0.008 0.000 0.253 45 K C -0.791 175.942 176.600 0.221 0.000 0.932 45 K CA -1.130 55.240 56.287 0.139 0.000 0.799 45 K CB 1.719 34.265 32.500 0.077 0.000 1.154 45 K HN 0.260 nan 8.250 nan 0.000 0.425 46 L N 4.262 125.575 121.223 0.150 0.000 2.360 46 L HA 0.130 4.465 4.340 -0.008 0.000 0.276 46 L C 0.064 176.938 176.870 0.008 0.000 1.121 46 L CA 0.522 55.331 54.840 -0.051 0.000 0.845 46 L CB 0.179 42.026 42.059 -0.352 0.000 1.143 46 L HN 0.762 nan 8.230 nan 0.000 0.452 47 L N 4.765 125.965 121.223 -0.038 0.000 2.453 47 L HA 0.310 4.645 4.340 -0.008 0.000 0.190 47 L C -0.012 176.940 176.870 0.137 0.000 1.093 47 L CA 0.001 54.862 54.840 0.034 0.000 0.834 47 L CB 0.222 42.229 42.059 -0.088 0.000 1.090 47 L HN 0.455 nan 8.230 nan 0.000 0.489 48 I N -0.462 120.181 120.570 0.121 0.000 2.689 48 I HA 0.327 4.492 4.170 -0.008 0.000 0.299 48 I C -0.920 175.292 176.117 0.158 0.000 1.059 48 I CA -0.660 60.751 61.300 0.185 0.000 1.055 48 I CB 1.679 39.851 38.000 0.288 0.000 1.243 48 I HN 0.061 nan 8.210 nan 0.000 0.425 49 Y N 1.247 121.600 120.300 0.088 0.000 2.615 49 Y HA 0.533 5.078 4.550 -0.009 0.000 0.341 49 Y C 0.613 176.572 175.900 0.097 0.000 1.089 49 Y CA -1.422 56.677 58.100 -0.003 0.000 1.049 49 Y CB 1.230 39.653 38.460 -0.061 0.000 1.296 49 Y HN 0.625 nan 8.280 nan 0.000 0.470 50 S N 0.839 116.638 115.700 0.165 0.000 3.581 50 S HA -0.155 4.310 4.470 -0.008 0.000 0.354 50 S C 1.043 175.737 174.600 0.157 0.000 1.059 50 S CA 1.682 59.941 58.200 0.099 0.000 1.060 50 S CB -1.707 61.489 63.200 -0.007 0.000 0.908 50 S HN 2.675 nan 8.310 nan 0.000 0.475 51 A N -1.203 121.691 122.820 0.125 0.000 2.079 51 A HA -0.278 4.037 4.320 -0.008 0.000 0.230 51 A C 1.495 179.222 177.584 0.239 0.000 0.537 51 A CA 2.083 54.250 52.037 0.218 0.000 1.134 51 A CB -2.486 16.687 19.000 0.287 0.000 1.423 51 A HN 2.237 nan 8.150 nan 0.000 0.706 52 S N -2.141 113.661 115.700 0.170 0.000 2.960 52 S HA 0.620 5.085 4.470 -0.008 0.000 0.256 52 S C -0.158 174.343 174.600 -0.165 0.000 1.017 52 S CA -0.007 58.208 58.200 0.025 0.000 1.144 52 S CB -0.221 62.964 63.200 -0.026 0.000 1.109 52 S HN 0.687 nan 8.310 nan 0.000 0.638 53 F N 2.135 121.897 119.950 -0.315 0.000 2.411 53 F HA 0.565 5.087 4.527 -0.009 0.000 0.350 53 F C 0.057 175.610 175.800 -0.410 0.000 1.114 53 F CA -1.077 56.603 58.000 -0.534 0.000 1.135 53 F CB 1.055 39.327 39.000 -1.214 0.000 1.120 53 F HN 0.127 nan 8.300 nan 0.000 0.495 54 L N 5.883 127.079 121.223 -0.045 0.000 2.290 54 L HA 0.236 4.571 4.340 -0.008 0.000 0.284 54 L C -0.879 176.169 176.870 0.297 0.000 1.078 54 L CA -0.449 54.457 54.840 0.110 0.000 0.815 54 L CB -0.014 42.086 42.059 0.069 0.000 1.162 54 L HN 0.459 nan 8.230 nan 0.000 0.435 55 Y N 4.125 124.575 120.300 0.250 0.000 2.359 55 Y HA 0.194 4.739 4.550 -0.008 0.000 0.330 55 Y C 0.869 176.872 175.900 0.172 0.000 1.143 55 Y CA 0.059 58.338 58.100 0.298 0.000 1.318 55 Y CB 0.831 39.424 38.460 0.223 0.000 1.234 55 Y HN 0.787 nan 8.280 nan 0.000 0.522 56 S N 4.273 119.672 115.700 -0.502 0.000 2.715 56 S HA 0.230 4.695 4.470 -0.008 0.000 0.318 56 S C 1.165 175.571 174.600 -0.323 0.000 1.242 56 S CA 1.429 59.387 58.200 -0.405 0.000 1.044 56 S CB -0.794 62.128 63.200 -0.464 0.000 0.760 56 S HN 1.568 nan 8.310 nan 0.000 0.501 57 G N 3.484 112.216 108.800 -0.114 0.000 2.527 57 G HA2 -0.279 3.676 3.960 -0.008 0.000 0.218 57 G HA3 -0.279 3.676 3.960 -0.008 0.000 0.218 57 G C 0.264 175.190 174.900 0.044 0.000 1.177 57 G CA -0.154 44.927 45.100 -0.032 0.000 0.695 57 G HN 1.343 nan 8.290 nan 0.000 0.517 58 V N 4.195 124.156 119.914 0.078 0.000 2.790 58 V HA 0.231 4.345 4.120 -0.008 0.000 0.304 58 V C -0.941 175.261 176.094 0.179 0.000 1.142 58 V CA 0.290 62.674 62.300 0.140 0.000 1.282 58 V CB 0.335 32.251 31.823 0.154 0.000 0.877 58 V HN 0.402 nan 8.190 nan 0.000 0.504 59 P HA 0.079 nan 4.420 nan 0.000 0.268 59 P C 0.669 178.086 177.300 0.195 0.000 1.208 59 P CA 0.164 63.406 63.100 0.236 0.000 0.777 59 P CB 0.403 32.285 31.700 0.304 0.000 0.875 60 S N 1.489 117.237 115.700 0.080 0.000 2.481 60 S HA -0.121 4.344 4.470 -0.008 0.000 0.231 60 S C 1.572 176.162 174.600 -0.017 0.000 0.996 60 S CA 0.664 58.885 58.200 0.035 0.000 0.942 60 S CB -0.520 62.683 63.200 0.005 0.000 0.768 60 S HN 0.568 nan 8.310 nan 0.000 0.520 61 R N 0.485 120.930 120.500 -0.090 0.000 2.148 61 R HA 0.045 4.380 4.340 -0.008 0.000 0.227 61 R C -0.175 175.945 176.300 -0.300 0.000 1.103 61 R CA 0.613 56.570 56.100 -0.238 0.000 0.983 61 R CB -0.548 29.528 30.300 -0.373 0.000 0.874 61 R HN 0.253 nan 8.270 nan 0.000 0.451 62 F N 1.240 121.164 119.950 -0.044 0.000 2.389 62 F HA 0.377 4.899 4.527 -0.009 0.000 0.337 62 F C 0.594 176.344 175.800 -0.083 0.000 1.112 62 F CA 0.045 58.002 58.000 -0.071 0.000 1.192 62 F CB 1.594 40.584 39.000 -0.016 0.000 1.185 62 F HN 0.017 nan 8.300 nan 0.000 0.552 63 S N 0.839 116.576 115.700 0.062 0.000 2.565 63 S HA 0.759 5.224 4.470 -0.008 0.000 0.274 63 S C -0.902 173.641 174.600 -0.094 0.000 1.144 63 S CA -0.371 57.818 58.200 -0.018 0.000 0.849 63 S CB 1.307 64.477 63.200 -0.050 0.000 1.103 63 S HN 1.060 nan 8.310 nan 0.000 0.455 64 G N 1.043 109.814 108.800 -0.048 0.000 2.574 64 G HA2 0.794 4.749 3.960 -0.008 0.000 0.299 64 G HA3 0.794 4.749 3.960 -0.008 0.000 0.299 64 G C -0.719 174.223 174.900 0.070 0.000 1.298 64 G CA -0.088 45.002 45.100 -0.017 0.000 0.952 64 G HN 1.593 nan 8.290 nan 0.000 0.477 65 S N -1.095 114.693 115.700 0.146 0.000 2.656 65 S HA 0.953 5.418 4.470 -0.008 0.000 0.273 65 S C -0.177 174.562 174.600 0.232 0.000 1.168 65 S CA 0.193 58.477 58.200 0.141 0.000 0.817 65 S CB 1.611 64.837 63.200 0.043 0.000 1.146 65 S HN 2.706 nan 8.310 nan 0.000 0.475 66 G N -0.239 108.627 108.800 0.111 0.000 2.406 66 G HA2 0.434 4.389 3.960 -0.008 0.000 0.680 66 G HA3 0.434 4.389 3.960 -0.008 0.000 0.680 66 G C -0.743 174.026 174.900 -0.217 0.000 1.338 66 G CA -0.105 44.921 45.100 -0.123 0.000 0.941 66 G HN 1.740 nan 8.290 nan 0.000 0.633 67 S N -0.851 114.443 115.700 -0.676 0.000 2.547 67 S HA 0.833 5.298 4.470 -0.008 0.000 0.270 67 S C 1.030 175.387 174.600 -0.405 0.000 1.150 67 S CA 1.388 59.408 58.200 -0.300 0.000 0.850 67 S CB 1.066 64.226 63.200 -0.066 0.000 1.118 67 S HN 2.937 nan 8.310 nan 0.000 0.461 68 G N 2.649 111.467 108.800 0.031 0.000 4.026 68 G HA2 -0.354 3.601 3.960 -0.008 0.000 0.309 68 G HA3 -0.354 3.601 3.960 -0.008 0.000 0.309 68 G C 0.970 175.979 174.900 0.182 0.000 1.411 68 G CA 1.578 46.724 45.100 0.076 0.000 1.037 68 G HN 1.962 nan 8.290 nan 0.000 0.687 69 T N -2.502 112.043 114.554 -0.015 0.000 2.986 69 T HA 0.408 4.753 4.350 -0.008 0.000 0.264 69 T C -0.088 174.637 174.700 0.041 0.000 0.964 69 T CA 1.059 63.246 62.100 0.145 0.000 0.895 69 T CB 0.743 69.660 68.868 0.080 0.000 1.163 69 T HN 0.441 nan 8.240 nan 0.000 0.517 70 D N 1.102 121.266 120.400 -0.394 0.000 2.408 70 D HA 0.592 5.227 4.640 -0.008 0.000 0.243 70 D C -1.285 174.601 176.300 -0.689 0.000 1.075 70 D CA -0.201 53.620 54.000 -0.297 0.000 0.832 70 D CB 1.522 42.221 40.800 -0.167 0.000 1.162 70 D HN 0.249 nan 8.370 nan 0.000 0.515 71 F N 0.073 120.103 119.950 0.133 0.000 2.613 71 F HA 0.538 5.059 4.527 -0.009 0.000 0.314 71 F C 0.546 176.527 175.800 0.301 0.000 1.075 71 F CA -0.805 57.320 58.000 0.209 0.000 0.945 71 F CB 2.262 41.402 39.000 0.234 0.000 1.310 71 F HN 0.080 nan 8.300 nan 0.000 0.467 72 T N -0.267 114.564 114.554 0.462 0.000 2.894 72 T HA 0.692 5.037 4.350 -0.008 0.000 0.309 72 T C -2.030 172.602 174.700 -0.113 0.000 1.208 72 T CA -0.747 61.496 62.100 0.238 0.000 1.016 72 T CB 1.784 70.693 68.868 0.068 0.000 1.192 72 T HN 0.648 nan 8.240 nan 0.000 0.491 73 L N 2.141 122.989 121.223 -0.625 0.000 2.305 73 L HA 0.700 5.035 4.340 -0.008 0.000 0.284 73 L C -0.371 176.197 176.870 -0.503 0.000 1.013 73 L CA 0.085 54.316 54.840 -1.015 0.000 0.819 73 L CB 1.495 42.430 42.059 -1.875 0.000 1.227 73 L HN 0.954 nan 8.230 nan 0.000 0.417 74 T N 6.787 121.137 114.554 -0.339 0.000 2.771 74 T HA 0.550 4.895 4.350 -0.008 0.000 0.281 74 T C 0.102 174.673 174.700 -0.215 0.000 0.982 74 T CA -0.001 61.963 62.100 -0.227 0.000 0.978 74 T CB 0.588 69.363 68.868 -0.155 0.000 0.930 74 T HN 0.434 nan 8.240 nan 0.000 0.447 75 I N 3.518 123.944 120.570 -0.241 0.000 2.503 75 I HA 0.131 4.296 4.170 -0.008 0.000 0.277 75 I C 1.779 177.744 176.117 -0.254 0.000 1.078 75 I CA -0.495 60.613 61.300 -0.320 0.000 1.184 75 I CB 0.915 38.710 38.000 -0.342 0.000 1.353 75 I HN 0.764 nan 8.210 nan 0.000 0.490 76 S N 3.090 118.653 115.700 -0.227 0.000 2.389 76 S HA -0.219 4.246 4.470 -0.008 0.000 0.229 76 S C 1.124 175.631 174.600 -0.154 0.000 1.048 76 S CA 1.402 59.503 58.200 -0.165 0.000 1.117 76 S CB -0.164 62.950 63.200 -0.144 0.000 1.020 76 S HN 0.541 nan 8.310 nan 0.000 0.430 77 S N 0.928 116.519 115.700 -0.182 0.000 2.667 77 S HA 0.541 5.006 4.470 -0.008 0.000 0.304 77 S C -0.814 173.689 174.600 -0.162 0.000 1.135 77 S CA -0.883 57.231 58.200 -0.143 0.000 1.125 77 S CB 0.566 63.698 63.200 -0.114 0.000 0.996 77 S HN 0.523 nan 8.310 nan 0.000 0.474 78 L N 5.873 127.020 121.223 -0.127 0.000 2.562 78 L HA 0.302 4.637 4.340 -0.008 0.000 0.271 78 L C 0.056 176.891 176.870 -0.058 0.000 1.167 78 L CA 0.965 55.748 54.840 -0.096 0.000 0.917 78 L CB 0.329 42.358 42.059 -0.051 0.000 1.187 78 L HN 0.609 nan 8.230 nan 0.000 0.482 79 Q N 6.260 126.036 119.800 -0.040 0.000 2.193 79 Q HA 0.390 4.725 4.340 -0.008 0.000 0.246 79 Q C -1.758 174.266 176.000 0.040 0.000 0.959 79 Q CA -2.127 53.672 55.803 -0.006 0.000 0.904 79 Q CB 0.368 29.107 28.738 0.001 0.000 1.238 79 Q HN 0.368 nan 8.270 nan 0.000 0.469 80 P HA -0.217 nan 4.420 nan 0.000 0.215 80 P C 1.030 178.398 177.300 0.113 0.000 1.157 80 P CA 1.635 64.758 63.100 0.038 0.000 0.874 80 P CB 0.268 31.970 31.700 0.004 0.000 0.790 81 E N -0.409 119.864 120.200 0.122 0.000 2.338 81 E HA -0.174 4.171 4.350 -0.008 0.000 0.197 81 E C 0.606 177.340 176.600 0.223 0.000 1.007 81 E CA 1.100 57.602 56.400 0.170 0.000 0.849 81 E CB -1.176 28.602 29.700 0.130 0.000 0.774 81 E HN 0.228 nan 8.360 nan 0.000 0.506 82 D N 1.014 121.556 120.400 0.237 0.000 2.407 82 D HA -0.056 4.579 4.640 -0.008 0.000 0.234 82 D C -0.041 176.481 176.300 0.369 0.000 1.029 82 D CA 0.236 54.441 54.000 0.343 0.000 0.937 82 D CB -0.827 40.124 40.800 0.251 0.000 0.882 82 D HN 0.228 nan 8.370 nan 0.000 0.531 83 F N 1.182 121.229 119.950 0.162 0.000 2.472 83 F HA 0.441 4.962 4.527 -0.009 0.000 0.364 83 F C 0.057 175.913 175.800 0.093 0.000 1.090 83 F CA -0.793 57.285 58.000 0.129 0.000 1.188 83 F CB 0.244 39.273 39.000 0.049 0.000 1.105 83 F HN -0.035 nan 8.300 nan 0.000 0.536 84 A N 3.522 126.052 122.820 -0.483 0.000 2.361 84 A HA 0.535 4.850 4.320 -0.008 0.000 0.297 84 A C -1.063 176.293 177.584 -0.381 0.000 1.036 84 A CA -0.816 50.817 52.037 -0.674 0.000 0.589 84 A CB 0.343 18.975 19.000 -0.614 0.000 1.418 84 A HN 0.598 nan 8.150 nan 0.000 0.539 85 T N 1.122 115.435 114.554 -0.401 0.000 2.795 85 T HA 0.629 4.974 4.350 -0.008 0.000 0.282 85 T C -1.341 173.090 174.700 -0.449 0.000 0.980 85 T CA 0.341 62.268 62.100 -0.289 0.000 1.012 85 T CB 0.202 68.924 68.868 -0.243 0.000 0.936 85 T HN 0.352 nan 8.240 nan 0.000 0.457 86 Y N 1.866 122.072 120.300 -0.157 0.000 2.360 86 Y HA 0.554 5.099 4.550 -0.008 0.000 0.337 86 Y C -0.392 175.496 175.900 -0.021 0.000 1.039 86 Y CA -0.995 57.129 58.100 0.040 0.000 1.109 86 Y CB 1.077 39.644 38.460 0.178 0.000 1.201 86 Y HN 0.580 nan 8.280 nan 0.000 0.458 87 Y N 1.250 121.844 120.300 0.490 0.000 2.485 87 Y HA 0.582 5.127 4.550 -0.009 0.000 0.345 87 Y C -0.050 175.978 175.900 0.214 0.000 0.998 87 Y CA -1.350 56.975 58.100 0.377 0.000 1.059 87 Y CB 1.493 40.175 38.460 0.370 0.000 1.234 87 Y HN 0.722 nan 8.280 nan 0.000 0.461 88 c N 1.555 120.127 118.600 -0.047 0.000 2.397 88 c HA 0.814 5.379 4.570 -0.008 0.000 0.343 88 c C -0.753 173.112 174.090 -0.375 0.000 1.188 88 c CA -0.667 55.199 56.329 -0.771 0.000 1.992 88 c CB 1.409 43.192 42.510 -1.212 0.000 2.358 88 c HN 0.848 nan 8.230 nan 0.000 0.518 89 Q N 1.902 121.402 119.800 -0.501 0.000 2.284 89 Q HA 0.398 4.733 4.340 -0.008 0.000 0.269 89 Q C -1.491 174.240 176.000 -0.449 0.000 1.026 89 Q CA 0.014 55.516 55.803 -0.501 0.000 0.831 89 Q CB 2.324 30.625 28.738 -0.729 0.000 1.322 89 Q HN 1.011 nan 8.270 nan 0.000 0.419 90 Q N 1.019 120.594 119.800 -0.376 0.000 2.243 90 Q HA 0.530 4.865 4.340 -0.008 0.000 0.252 90 Q C -0.786 175.071 176.000 -0.239 0.000 0.909 90 Q CA -0.168 55.449 55.803 -0.311 0.000 0.922 90 Q CB 1.745 30.338 28.738 -0.241 0.000 1.215 90 Q HN 0.405 nan 8.270 nan 0.000 0.427 91 S N 2.234 117.816 115.700 -0.196 0.000 2.711 91 S HA 0.135 4.600 4.470 -0.008 0.000 0.247 91 S C 0.219 174.760 174.600 -0.098 0.000 1.079 91 S CA -0.333 57.783 58.200 -0.140 0.000 1.050 91 S CB -0.174 62.951 63.200 -0.124 0.000 0.885 91 S HN 0.772 nan 8.310 nan 0.000 0.498 92 N N 1.959 120.603 118.700 -0.093 0.000 2.409 92 N HA 0.115 4.850 4.740 -0.008 0.000 0.174 92 N C 0.062 175.547 175.510 -0.042 0.000 1.037 92 N CA 0.599 53.615 53.050 -0.056 0.000 0.898 92 N CB 0.383 38.844 38.487 -0.043 0.000 1.010 92 N HN 0.068 nan 8.380 nan 0.000 0.445 93 R N 0.227 120.698 120.500 -0.048 0.000 2.548 93 R HA 0.451 4.786 4.340 -0.008 0.000 0.280 93 R C -1.289 174.987 176.300 -0.040 0.000 1.061 93 R CA -0.736 55.343 56.100 -0.035 0.000 0.915 93 R CB 1.460 31.746 30.300 -0.024 0.000 1.210 93 R HN 0.102 nan 8.270 nan 0.000 0.442 94 A N 4.603 127.404 122.820 -0.033 0.000 2.425 94 A HA 0.472 4.787 4.320 -0.008 0.000 0.249 94 A C -1.665 175.905 177.584 -0.023 0.000 1.084 94 A CA -0.797 51.221 52.037 -0.031 0.000 0.781 94 A CB -0.264 18.721 19.000 -0.026 0.000 1.019 94 A HN 0.421 nan 8.150 nan 0.000 0.490 95 P HA 0.428 nan 4.420 nan 0.000 0.281 95 P C -0.396 176.883 177.300 -0.036 0.000 1.249 95 P CA -0.237 62.850 63.100 -0.022 0.000 0.810 95 P CB 1.132 32.826 31.700 -0.010 0.000 1.008 96 A N 2.293 125.085 122.820 -0.047 0.000 2.492 96 A HA 0.453 4.768 4.320 -0.008 0.000 0.254 96 A C 0.706 178.246 177.584 -0.073 0.000 1.091 96 A CA 0.133 52.111 52.037 -0.097 0.000 0.768 96 A CB -0.758 18.171 19.000 -0.119 0.000 1.028 96 A HN 0.634 nan 8.150 nan 0.000 0.498 97 T N 0.036 114.519 114.554 -0.118 0.000 2.918 97 T HA 0.751 5.096 4.350 -0.008 0.000 0.286 97 T C -0.478 174.150 174.700 -0.120 0.000 1.026 97 T CA -0.478 61.602 62.100 -0.032 0.000 1.031 97 T CB 1.009 69.867 68.868 -0.017 0.000 1.046 97 T HN 0.278 nan 8.240 nan 0.000 0.479 98 F N 0.037 119.944 119.950 -0.071 0.000 2.523 98 F HA 0.677 5.200 4.527 -0.007 0.000 0.329 98 F C 1.195 177.006 175.800 0.019 0.000 1.061 98 F CA -0.543 57.425 58.000 -0.053 0.000 0.967 98 F CB 1.549 40.476 39.000 -0.123 0.000 1.218 98 F HN 0.955 nan 8.300 nan 0.000 0.480 99 G N 0.405 109.377 108.800 0.286 0.000 2.572 99 G HA2 0.259 4.214 3.960 -0.008 0.000 0.261 99 G HA3 0.259 4.214 3.960 -0.008 0.000 0.261 99 G C 0.301 175.408 174.900 0.344 0.000 1.197 99 G CA -0.471 44.763 45.100 0.224 0.000 0.870 99 G HN 0.634 nan 8.290 nan 0.000 0.548 100 Q N 0.261 120.195 119.800 0.224 0.000 2.482 100 Q HA 0.215 4.550 4.340 -0.008 0.000 0.209 100 Q C 0.809 176.904 176.000 0.158 0.000 0.961 100 Q CA 0.836 56.767 55.803 0.213 0.000 0.945 100 Q CB -0.487 28.328 28.738 0.128 0.000 1.012 100 Q HN 1.775 nan 8.270 nan 0.000 0.515 101 G N 0.203 109.018 108.800 0.025 0.000 2.705 101 G HA2 -0.145 3.810 3.960 -0.008 0.000 0.686 101 G HA3 -0.145 3.810 3.960 -0.008 0.000 0.686 101 G C -0.913 173.909 174.900 -0.129 0.000 1.285 101 G CA -0.261 44.585 45.100 -0.424 0.000 0.800 101 G HN 0.241 nan 8.290 nan 0.000 0.611 102 T N 1.654 116.156 114.554 -0.087 0.000 2.890 102 T HA 0.505 4.850 4.350 -0.008 0.000 0.295 102 T C 0.135 174.887 174.700 0.087 0.000 0.993 102 T CA -0.638 61.497 62.100 0.058 0.000 0.979 102 T CB 1.676 70.629 68.868 0.143 0.000 0.967 102 T HN 0.696 nan 8.240 nan 0.000 0.441 103 K N 2.834 123.283 120.400 0.081 0.000 2.297 103 K HA 0.520 4.835 4.320 -0.008 0.000 0.286 103 K C -0.870 175.844 176.600 0.191 0.000 1.053 103 K CA -0.424 55.934 56.287 0.119 0.000 0.940 103 K CB 0.510 33.080 32.500 0.117 0.000 1.019 103 K HN 0.328 nan 8.250 nan 0.000 0.475 104 V N 4.774 124.845 119.914 0.261 0.000 2.378 104 V HA 0.235 4.350 4.120 -0.008 0.000 0.288 104 V C -0.100 176.228 176.094 0.391 0.000 1.016 104 V CA -0.708 61.767 62.300 0.291 0.000 0.840 104 V CB 1.256 33.277 31.823 0.331 0.000 0.994 104 V HN 0.815 nan 8.190 nan 0.000 0.431 105 E N 4.357 124.744 120.200 0.312 0.000 2.232 105 E HA 0.469 4.814 4.350 -0.008 0.000 0.264 105 E C -1.283 175.430 176.600 0.188 0.000 0.973 105 E CA -0.855 55.725 56.400 0.300 0.000 0.849 105 E CB 1.785 31.643 29.700 0.263 0.000 1.198 105 E HN 0.430 nan 8.360 nan 0.000 0.407 106 I N 3.536 124.160 120.570 0.089 0.000 2.306 106 I HA 0.195 4.360 4.170 -0.008 0.000 0.288 106 I C 0.324 176.393 176.117 -0.080 0.000 1.036 106 I CA -0.355 60.947 61.300 0.002 0.000 1.221 106 I CB 0.577 38.539 38.000 -0.063 0.000 1.385 106 I HN 0.426 nan 8.210 nan 0.000 0.472 107 K N 8.049 128.436 120.400 -0.023 0.000 2.339 107 K HA 0.336 4.651 4.320 -0.008 0.000 0.286 107 K C 0.104 176.561 176.600 -0.238 0.000 1.050 107 K CA -0.246 56.022 56.287 -0.032 0.000 0.956 107 K CB 0.893 33.459 32.500 0.109 0.000 0.990 107 K HN 0.740 nan 8.250 nan 0.000 0.475 108 R N 0.744 120.881 120.500 -0.604 0.000 2.987 108 R HA 0.396 4.731 4.340 -0.008 0.000 0.248 108 R C -0.841 175.366 176.300 -0.154 0.000 1.264 108 R CA -0.978 54.878 56.100 -0.405 0.000 1.026 108 R CB 0.163 30.167 30.300 -0.493 0.000 1.286 108 R HN 0.485 nan 8.270 nan 0.000 0.483 109 T N -0.551 113.972 114.554 -0.051 0.000 2.918 109 T HA 0.253 4.598 4.350 -0.008 0.000 0.302 109 T C 0.620 175.435 174.700 0.191 0.000 1.045 109 T CA -0.833 61.310 62.100 0.072 0.000 1.114 109 T CB 0.863 69.755 68.868 0.039 0.000 0.965 109 T HN 0.304 nan 8.240 nan 0.000 0.540 110 V N 1.828 121.872 119.914 0.216 0.000 2.585 110 V HA 0.456 4.571 4.120 -0.008 0.000 0.296 110 V C 0.689 176.911 176.094 0.213 0.000 1.035 110 V CA -0.233 62.216 62.300 0.248 0.000 1.084 110 V CB -0.102 31.794 31.823 0.122 0.000 0.953 110 V HN 1.222 nan 8.190 nan 0.000 0.483 111 A N 4.604 127.595 122.820 0.286 0.000 2.357 111 A HA 0.809 5.124 4.320 -0.008 0.000 0.295 111 A C 0.128 177.883 177.584 0.286 0.000 1.121 111 A CA -0.274 51.902 52.037 0.231 0.000 0.742 111 A CB 1.069 20.188 19.000 0.198 0.000 1.181 111 A HN 1.351 nan 8.150 nan 0.000 0.454 112 A N 4.828 127.775 122.820 0.211 0.000 2.511 112 A HA 0.563 4.878 4.320 -0.008 0.000 0.242 112 A C -1.878 175.772 177.584 0.110 0.000 1.069 112 A CA -0.698 51.455 52.037 0.193 0.000 0.763 112 A CB -0.445 18.616 19.000 0.102 0.000 1.001 112 A HN 0.632 nan 8.150 nan 0.000 0.498 113 P HA 0.200 nan 4.420 nan 0.000 0.274 113 P C -0.552 176.657 177.300 -0.152 0.000 1.237 113 P CA -0.307 62.713 63.100 -0.133 0.000 0.793 113 P CB 0.939 32.305 31.700 -0.558 0.000 0.977 114 S N 0.627 116.234 115.700 -0.156 0.000 2.474 114 S HA 0.271 4.736 4.470 -0.008 0.000 0.320 114 S C 0.142 174.500 174.600 -0.403 0.000 1.067 114 S CA -0.604 57.439 58.200 -0.261 0.000 1.127 114 S CB 0.025 63.131 63.200 -0.157 0.000 0.971 114 S HN 0.166 nan 8.310 nan 0.000 0.472 115 V N 4.639 124.283 119.914 -0.450 0.000 2.614 115 V HA 0.429 4.544 4.120 -0.008 0.000 0.291 115 V C -0.499 175.241 176.094 -0.590 0.000 1.049 115 V CA 0.042 62.098 62.300 -0.406 0.000 1.038 115 V CB 0.091 31.729 31.823 -0.309 0.000 0.980 115 V HN 0.654 nan 8.190 nan 0.000 0.481 116 F N 4.066 123.891 119.950 -0.208 0.000 2.569 116 F HA 0.637 5.157 4.527 -0.011 0.000 0.312 116 F C -0.244 175.271 175.800 -0.474 0.000 1.109 116 F CA -0.700 57.087 58.000 -0.354 0.000 0.919 116 F CB 1.874 40.639 39.000 -0.393 0.000 1.211 116 F HN 0.318 nan 8.300 nan 0.000 0.446 117 I N 3.283 123.668 120.570 -0.309 0.000 2.465 117 I HA 0.589 4.754 4.170 -0.008 0.000 0.291 117 I C -1.795 174.059 176.117 -0.440 0.000 1.014 117 I CA -0.597 60.579 61.300 -0.206 0.000 1.093 117 I CB 1.104 39.170 38.000 0.110 0.000 1.267 117 I HN 0.380 nan 8.210 nan 0.000 0.431 118 F N 8.229 128.235 119.950 0.093 0.000 2.477 118 F HA 0.565 5.085 4.527 -0.012 0.000 0.335 118 F C -2.173 173.508 175.800 -0.198 0.000 1.130 118 F CA -2.441 55.513 58.000 -0.076 0.000 0.948 118 F CB 1.304 40.277 39.000 -0.046 0.000 1.154 118 F HN 0.257 nan 8.300 nan 0.000 0.439 119 P HA 0.259 nan 4.420 nan 0.000 0.276 119 P C -2.697 174.468 177.300 -0.224 0.000 1.244 119 P CA -1.588 61.197 63.100 -0.524 0.000 0.801 119 P CB 0.413 31.553 31.700 -0.934 0.000 1.006 120 P HA 0.000 nan 4.420 nan 0.000 0.266 120 P C 0.112 177.312 177.300 -0.167 0.000 1.193 120 P CA 0.424 63.355 63.100 -0.282 0.000 0.770 120 P CB 0.076 31.438 31.700 -0.565 0.000 0.836 121 S N 0.893 116.513 115.700 -0.133 0.000 2.565 121 S HA 0.157 4.622 4.470 -0.008 0.000 0.274 121 S C 0.775 175.335 174.600 -0.065 0.000 1.309 121 S CA -0.590 57.557 58.200 -0.089 0.000 1.043 121 S CB 0.777 63.925 63.200 -0.087 0.000 0.939 121 S HN 0.366 nan 8.310 nan 0.000 0.504 122 D N 2.044 122.423 120.400 -0.035 0.000 2.092 122 D HA -0.199 4.436 4.640 -0.008 0.000 0.193 122 D C 1.979 178.268 176.300 -0.017 0.000 0.994 122 D CA 1.992 55.986 54.000 -0.010 0.000 0.828 122 D CB -0.326 40.474 40.800 0.001 0.000 0.963 122 D HN 0.980 nan 8.370 nan 0.000 0.450 123 E N 0.863 121.048 120.200 -0.026 0.000 2.331 123 E HA -0.230 4.115 4.350 -0.008 0.000 0.199 123 E C 1.950 178.531 176.600 -0.032 0.000 1.008 123 E CA 0.878 57.263 56.400 -0.025 0.000 0.843 123 E CB -0.261 29.421 29.700 -0.029 0.000 0.761 123 E HN 0.327 nan 8.360 nan 0.000 0.507 124 Q N 0.082 119.854 119.800 -0.047 0.000 2.137 124 Q HA -0.026 4.309 4.340 -0.008 0.000 0.198 124 Q C 0.474 176.446 176.000 -0.048 0.000 0.960 124 Q CA 0.227 55.995 55.803 -0.058 0.000 0.847 124 Q CB 0.206 28.890 28.738 -0.089 0.000 0.915 124 Q HN 0.200 nan 8.270 nan 0.000 0.448 130 A N 2.298 125.041 122.820 -0.128 0.000 2.359 130 A HA 0.861 5.175 4.320 -0.008 0.000 0.303 130 A C -0.314 177.094 177.584 -0.294 0.000 1.066 130 A CA -0.730 51.137 52.037 -0.283 0.000 0.730 130 A CB 1.306 20.010 19.000 -0.494 0.000 1.211 130 A HN 0.647 nan 8.150 nan 0.000 0.439 131 S N 0.913 116.443 115.700 -0.282 0.000 2.473 131 S HA 0.625 5.090 4.470 -0.008 0.000 0.307 131 S C -0.401 174.052 174.600 -0.246 0.000 1.094 131 S CA -0.538 57.523 58.200 -0.232 0.000 1.070 131 S CB 1.542 64.655 63.200 -0.145 0.000 1.019 131 S HN 0.656 nan 8.310 nan 0.000 0.480 132 V N 3.257 123.016 119.914 -0.258 0.000 2.459 132 V HA 0.550 4.665 4.120 -0.008 0.000 0.295 132 V C -0.366 175.727 176.094 -0.002 0.000 1.029 132 V CA -0.724 61.485 62.300 -0.151 0.000 0.874 132 V CB 1.573 33.260 31.823 -0.226 0.000 0.985 132 V HN 0.669 nan 8.190 nan 0.000 0.438 133 V N 3.524 123.563 119.914 0.210 0.000 2.459 133 V HA 0.426 4.541 4.120 -0.008 0.000 0.295 133 V C -0.142 176.233 176.094 0.469 0.000 1.029 133 V CA -0.473 62.029 62.300 0.338 0.000 0.874 133 V CB 1.784 33.777 31.823 0.284 0.000 0.985 133 V HN 1.041 nan 8.190 nan 0.000 0.438 134 c N 6.984 125.878 118.600 0.490 0.000 2.382 134 c HA 0.739 5.304 4.570 -0.008 0.000 0.327 134 c C -0.649 173.552 174.090 0.185 0.000 1.250 134 c CA -0.551 55.939 56.329 0.269 0.000 1.707 134 c CB 0.612 43.189 42.510 0.112 0.000 2.272 134 c HN 0.871 nan 8.230 nan 0.000 0.506 135 L N 6.702 127.994 121.223 0.116 0.000 2.381 135 L HA 0.659 4.994 4.340 -0.008 0.000 0.274 135 L C -1.664 175.226 176.870 0.033 0.000 0.988 135 L CA -0.373 54.556 54.840 0.149 0.000 0.824 135 L CB 1.558 43.806 42.059 0.315 0.000 1.263 135 L HN 0.629 nan 8.230 nan 0.000 0.410 136 L N 5.613 126.802 121.223 -0.056 0.000 2.277 136 L HA 0.451 4.786 4.340 -0.008 0.000 0.284 136 L C 0.178 176.985 176.870 -0.104 0.000 1.028 136 L CA 0.140 54.814 54.840 -0.277 0.000 0.835 136 L CB 1.013 42.672 42.059 -0.666 0.000 1.215 136 L HN 0.600 nan 8.230 nan 0.000 0.425 137 N N 3.284 121.989 118.700 0.009 0.000 2.421 137 N HA 0.246 4.981 4.740 -0.008 0.000 0.285 137 N C -0.739 174.910 175.510 0.231 0.000 1.027 137 N CA -0.611 52.544 53.050 0.174 0.000 0.918 137 N CB 0.631 39.256 38.487 0.231 0.000 1.152 137 N HN 0.548 nan 8.380 nan 0.000 0.485 138 N N 2.438 121.334 118.700 0.326 0.000 2.560 138 N HA -0.229 4.506 4.740 -0.008 0.000 0.296 138 N C -1.451 174.289 175.510 0.384 0.000 1.257 138 N CA 1.148 54.375 53.050 0.296 0.000 0.717 138 N CB -1.175 37.415 38.487 0.171 0.000 0.951 138 N HN 0.444 nan 8.380 nan 0.000 0.542 139 F N -0.608 119.396 119.950 0.090 0.000 2.662 139 F HA 0.815 5.337 4.527 -0.009 0.000 0.312 139 F C -1.183 174.752 175.800 0.224 0.000 1.113 139 F CA -1.676 56.361 58.000 0.061 0.000 0.951 139 F CB 1.205 40.083 39.000 -0.203 0.000 1.344 139 F HN 0.122 nan 8.300 nan 0.000 0.462 140 Y N 2.492 122.814 120.300 0.036 0.000 2.519 140 Y HA 0.653 5.198 4.550 -0.008 0.000 0.336 140 Y C -3.024 173.019 175.900 0.238 0.000 1.089 140 Y CA -2.202 55.903 58.100 0.008 0.000 1.025 140 Y CB 2.692 41.192 38.460 0.066 0.000 1.318 140 Y HN 0.576 nan 8.280 nan 0.000 0.452 141 P HA 0.193 nan 4.420 nan 0.000 0.289 141 P C 0.157 177.021 177.300 -0.727 0.000 1.299 141 P CA -0.120 62.213 63.100 -1.277 0.000 0.766 141 P CB 1.245 32.325 31.700 -1.033 0.000 1.226 142 R N -0.338 119.612 120.500 -0.918 0.000 2.096 142 R HA -0.115 4.220 4.340 -0.008 0.000 0.235 142 R C 0.123 176.223 176.300 -0.333 0.000 1.127 142 R CA 1.196 56.745 56.100 -0.919 0.000 0.968 142 R CB -0.421 29.343 30.300 -0.892 0.000 0.861 142 R HN 0.474 nan 8.270 nan 0.000 0.440 143 E N 0.105 120.186 120.200 -0.198 0.000 2.465 143 E HA 0.192 4.537 4.350 -0.008 0.000 0.260 143 E C -0.928 175.771 176.600 0.164 0.000 0.980 143 E CA 0.847 57.229 56.400 -0.029 0.000 0.927 143 E CB 1.163 30.828 29.700 -0.059 0.000 0.934 143 E HN 0.412 nan 8.360 nan 0.000 0.459 144 A N 3.151 126.057 122.820 0.145 0.000 2.582 144 A HA 0.503 4.818 4.320 -0.008 0.000 0.297 144 A C -1.262 176.359 177.584 0.062 0.000 1.059 144 A CA -0.899 51.240 52.037 0.171 0.000 0.705 144 A CB 1.276 20.393 19.000 0.195 0.000 1.279 144 A HN 0.415 nan 8.150 nan 0.000 0.404 145 K N 1.676 122.091 120.400 0.025 0.000 2.323 145 K HA 0.676 4.991 4.320 -0.008 0.000 0.259 145 K C -1.603 174.965 176.600 -0.053 0.000 0.947 145 K CA -0.446 55.838 56.287 -0.006 0.000 0.819 145 K CB 1.674 34.170 32.500 -0.006 0.000 1.109 145 K HN 0.492 nan 8.250 nan 0.000 0.429 146 V N 4.899 124.778 119.914 -0.059 0.000 2.350 146 V HA 0.245 4.360 4.120 -0.008 0.000 0.285 146 V C -0.486 175.530 176.094 -0.131 0.000 1.014 146 V CA -0.723 61.494 62.300 -0.139 0.000 0.831 146 V CB 1.287 33.030 31.823 -0.132 0.000 1.000 146 V HN 0.808 nan 8.190 nan 0.000 0.433 147 Q N 3.126 122.813 119.800 -0.189 0.000 2.256 147 Q HA 0.429 4.764 4.340 -0.008 0.000 0.257 147 Q C -1.499 174.384 176.000 -0.195 0.000 0.936 147 Q CA -0.423 55.314 55.803 -0.110 0.000 0.903 147 Q CB 2.095 30.790 28.738 -0.071 0.000 1.263 147 Q HN 0.727 nan 8.270 nan 0.000 0.440 148 W N 2.901 124.208 121.300 0.011 0.000 2.417 148 W HA 0.418 5.087 4.660 0.016 0.000 0.315 148 W C -0.353 176.167 176.519 0.002 0.000 1.045 148 W CA -0.571 56.787 57.345 0.022 0.000 1.221 148 W CB 1.372 30.858 29.460 0.043 0.000 1.309 148 W HN 0.211 nan 8.180 nan 0.000 0.453 149 K N 3.098 123.671 120.400 0.289 0.000 2.463 149 K HA 0.473 4.788 4.320 -0.008 0.000 0.255 149 K C -1.214 175.423 176.600 0.061 0.000 0.942 149 K CA -0.925 55.435 56.287 0.123 0.000 0.814 149 K CB 2.416 34.938 32.500 0.035 0.000 1.122 149 K HN 0.128 nan 8.250 nan 0.000 0.425 150 V N 3.992 123.876 119.914 -0.050 0.000 2.277 150 V HA 0.086 4.201 4.120 -0.008 0.000 0.269 150 V C -0.365 175.580 176.094 -0.248 0.000 1.036 150 V CA -0.384 61.748 62.300 -0.280 0.000 0.821 150 V CB 0.468 32.112 31.823 -0.297 0.000 1.052 150 V HN 0.865 nan 8.190 nan 0.000 0.462 151 D N 4.463 124.720 120.400 -0.237 0.000 2.778 151 D HA -0.170 4.465 4.640 -0.008 0.000 0.246 151 D C 0.760 177.023 176.300 -0.061 0.000 1.107 151 D CA 0.687 54.617 54.000 -0.116 0.000 0.732 151 D CB -0.925 39.879 40.800 0.006 0.000 1.055 151 D HN 0.807 nan 8.370 nan 0.000 0.429 152 N N -2.553 116.109 118.700 -0.063 0.000 2.714 152 N HA -0.235 4.500 4.740 -0.008 0.000 0.250 152 N C -0.115 175.381 175.510 -0.024 0.000 1.117 152 N CA 1.464 54.492 53.050 -0.036 0.000 0.719 152 N CB -1.041 37.428 38.487 -0.030 0.000 1.081 152 N HN 0.606 nan 8.380 nan 0.000 0.557 153 A N 0.348 123.150 122.820 -0.031 0.000 2.331 153 A HA 0.562 4.877 4.320 -0.008 0.000 0.320 153 A C 0.257 177.839 177.584 -0.003 0.000 1.138 153 A CA -0.593 51.431 52.037 -0.022 0.000 0.790 153 A CB 1.314 20.290 19.000 -0.040 0.000 1.206 153 A HN 0.218 nan 8.150 nan 0.000 0.470 154 L N 3.012 124.241 121.223 0.010 0.000 2.433 154 L HA 0.162 4.497 4.340 -0.008 0.000 0.275 154 L C -0.444 176.450 176.870 0.039 0.000 1.128 154 L CA 0.310 55.170 54.840 0.033 0.000 0.875 154 L CB 0.543 42.617 42.059 0.025 0.000 1.171 154 L HN 0.686 nan 8.230 nan 0.000 0.463 155 Q N 3.811 123.658 119.800 0.078 0.000 2.288 155 Q HA 0.364 4.699 4.340 -0.008 0.000 0.254 155 Q C -0.286 175.756 176.000 0.070 0.000 0.932 155 Q CA -0.161 55.683 55.803 0.069 0.000 0.902 155 Q CB 1.547 30.349 28.738 0.106 0.000 1.203 155 Q HN 0.696 nan 8.270 nan 0.000 0.415 156 S N -1.138 114.586 115.700 0.040 0.000 2.614 156 S HA 0.642 5.107 4.470 -0.008 0.000 0.275 156 S C 0.393 175.008 174.600 0.024 0.000 1.161 156 S CA -0.198 58.026 58.200 0.038 0.000 0.969 156 S CB 1.613 64.832 63.200 0.031 0.000 1.059 156 S HN 0.929 nan 8.310 nan 0.000 0.482 157 G N 2.599 111.415 108.800 0.027 0.000 2.141 157 G HA2 -0.248 3.707 3.960 -0.008 0.000 0.242 157 G HA3 -0.248 3.707 3.960 -0.008 0.000 0.242 157 G C -0.140 174.763 174.900 0.005 0.000 0.982 157 G CA 0.306 45.416 45.100 0.016 0.000 0.662 157 G HN 1.641 nan 8.290 nan 0.000 0.527 158 N N -0.772 117.927 118.700 -0.002 0.000 2.547 158 N HA 0.449 5.184 4.740 -0.008 0.000 0.285 158 N C -0.242 175.234 175.510 -0.057 0.000 1.600 158 N CA 0.424 53.456 53.050 -0.030 0.000 0.872 158 N CB 0.631 39.091 38.487 -0.044 0.000 1.412 158 N HN 0.904 nan 8.380 nan 0.000 0.489 159 S N -0.972 114.720 115.700 -0.014 0.000 2.603 159 S HA 0.489 4.954 4.470 -0.008 0.000 0.274 159 S C -1.284 173.351 174.600 0.058 0.000 1.168 159 S CA -0.727 57.474 58.200 0.001 0.000 0.963 159 S CB 1.881 65.118 63.200 0.061 0.000 1.078 159 S HN 0.177 nan 8.310 nan 0.000 0.477 160 Q N 1.406 121.241 119.800 0.060 0.000 2.348 160 Q HA 0.557 4.892 4.340 -0.008 0.000 0.271 160 Q C -0.830 175.232 176.000 0.104 0.000 1.067 160 Q CA -0.830 55.017 55.803 0.072 0.000 0.839 160 Q CB 2.232 30.998 28.738 0.047 0.000 1.354 160 Q HN 0.765 nan 8.270 nan 0.000 0.447 161 E N 0.411 120.672 120.200 0.101 0.000 2.263 161 E HA 0.611 4.956 4.350 -0.008 0.000 0.264 161 E C -1.200 175.459 176.600 0.099 0.000 0.923 161 E CA -0.685 55.782 56.400 0.112 0.000 0.802 161 E CB 2.291 32.056 29.700 0.109 0.000 1.228 161 E HN 0.339 nan 8.360 nan 0.000 0.417 162 S N 0.810 116.576 115.700 0.110 0.000 2.566 162 S HA 0.430 4.895 4.470 -0.008 0.000 0.273 162 S C -1.556 173.123 174.600 0.131 0.000 1.157 162 S CA -0.641 57.623 58.200 0.107 0.000 0.938 162 S CB 1.175 64.431 63.200 0.095 0.000 1.087 162 S HN 0.239 nan 8.310 nan 0.000 0.474 163 V N 4.057 124.054 119.914 0.139 0.000 2.540 163 V HA 0.585 4.700 4.120 -0.008 0.000 0.302 163 V C 0.908 177.110 176.094 0.179 0.000 1.035 163 V CA -0.642 61.765 62.300 0.179 0.000 0.873 163 V CB 1.459 33.390 31.823 0.180 0.000 0.992 163 V HN 1.032 nan 8.190 nan 0.000 0.428 164 T N 1.282 115.948 114.554 0.187 0.000 2.667 164 T HA 0.314 4.659 4.350 -0.008 0.000 0.305 164 T C 0.103 174.886 174.700 0.138 0.000 1.022 164 T CA -0.460 61.726 62.100 0.143 0.000 0.995 164 T CB 0.756 69.693 68.868 0.115 0.000 1.026 164 T HN 0.601 nan 8.240 nan 0.000 0.527 165 E N 0.201 120.449 120.200 0.079 0.000 2.312 165 E HA 0.189 4.534 4.350 -0.008 0.000 0.259 165 E C 0.047 176.448 176.600 -0.332 0.000 1.122 165 E CA -0.580 55.837 56.400 0.028 0.000 0.922 165 E CB 0.498 30.340 29.700 0.237 0.000 1.109 165 E HN 0.747 nan 8.360 nan 0.000 0.442 166 Q N 1.071 120.364 119.800 -0.846 0.000 2.311 166 Q HA -0.006 4.329 4.340 -0.008 0.000 0.272 166 Q C -0.366 175.286 176.000 -0.580 0.000 1.012 166 Q CA 0.072 55.180 55.803 -1.158 0.000 0.891 166 Q CB 0.607 28.391 28.738 -1.590 0.000 1.201 166 Q HN 0.336 nan 8.270 nan 0.000 0.391 172 T N -0.754 113.698 114.554 -0.170 0.000 2.902 172 T HA 0.788 5.133 4.350 -0.008 0.000 0.280 172 T C -0.103 174.478 174.700 -0.199 0.000 0.992 172 T CA -0.170 61.880 62.100 -0.083 0.000 1.015 172 T CB 0.964 69.846 68.868 0.024 0.000 1.044 172 T HN 0.193 nan 8.240 nan 0.000 0.520 173 Y N -0.323 119.892 120.300 -0.142 0.000 2.782 173 Y HA 0.695 5.240 4.550 -0.008 0.000 0.329 173 Y C 0.684 176.618 175.900 0.057 0.000 1.192 173 Y CA -0.807 57.185 58.100 -0.180 0.000 1.216 173 Y CB 1.981 40.132 38.460 -0.516 0.000 1.447 173 Y HN 0.798 nan 8.280 nan 0.000 0.616 174 S N 0.696 116.648 115.700 0.420 0.000 2.583 174 S HA 0.404 4.869 4.470 -0.008 0.000 0.294 174 S C -2.045 172.817 174.600 0.435 0.000 1.121 174 S CA -0.693 57.804 58.200 0.495 0.000 0.910 174 S CB 0.935 64.299 63.200 0.272 0.000 1.102 174 S HN 0.552 nan 8.310 nan 0.000 0.451 175 L N 2.533 123.985 121.223 0.382 0.000 2.354 175 L HA 0.937 5.272 4.340 -0.008 0.000 0.269 175 L C -0.679 176.279 176.870 0.146 0.000 1.005 175 L CA -0.180 54.804 54.840 0.240 0.000 0.819 175 L CB 2.061 44.258 42.059 0.231 0.000 1.311 175 L HN 0.604 nan 8.230 nan 0.000 0.423 176 S N 2.186 117.974 115.700 0.147 0.000 2.561 176 S HA 0.599 5.064 4.470 -0.008 0.000 0.303 176 S C -1.127 173.570 174.600 0.162 0.000 1.110 176 S CA -0.413 57.878 58.200 0.152 0.000 1.034 176 S CB 1.487 64.773 63.200 0.144 0.000 1.010 176 S HN 0.709 nan 8.310 nan 0.000 0.482 177 S N 3.161 118.989 115.700 0.212 0.000 2.473 177 S HA 0.730 5.195 4.470 -0.008 0.000 0.307 177 S C -0.943 173.869 174.600 0.354 0.000 1.094 177 S CA -0.352 58.025 58.200 0.295 0.000 1.070 177 S CB 1.206 64.629 63.200 0.370 0.000 1.019 177 S HN 0.737 nan 8.310 nan 0.000 0.480 178 T N 4.901 119.585 114.554 0.216 0.000 2.809 178 T HA 0.437 4.781 4.350 -0.008 0.000 0.284 178 T C -1.049 173.569 174.700 -0.137 0.000 0.992 178 T CA -0.412 61.726 62.100 0.063 0.000 0.957 178 T CB 1.100 69.986 68.868 0.031 0.000 0.942 178 T HN 0.489 nan 8.240 nan 0.000 0.439 179 L N 3.949 124.917 121.223 -0.424 0.000 2.265 179 L HA 0.527 4.862 4.340 -0.008 0.000 0.289 179 L C -0.112 176.547 176.870 -0.350 0.000 1.033 179 L CA 0.189 54.656 54.840 -0.622 0.000 0.814 179 L CB 0.903 42.179 42.059 -1.304 0.000 1.203 179 L HN 0.578 nan 8.230 nan 0.000 0.423 180 T N 6.442 120.862 114.554 -0.222 0.000 2.767 180 T HA 0.741 5.086 4.350 -0.008 0.000 0.284 180 T C -0.814 173.822 174.700 -0.107 0.000 0.973 180 T CA -0.196 61.817 62.100 -0.146 0.000 0.996 180 T CB 0.632 69.444 68.868 -0.093 0.000 0.927 180 T HN 0.334 nan 8.240 nan 0.000 0.456 181 L N 2.301 123.472 121.223 -0.085 0.000 2.466 181 L HA 0.538 4.873 4.340 -0.008 0.000 0.258 181 L C 0.446 177.316 176.870 0.001 0.000 0.973 181 L CA -1.014 53.813 54.840 -0.021 0.000 0.826 181 L CB 1.779 43.860 42.059 0.037 0.000 1.372 181 L HN 0.654 nan 8.230 nan 0.000 0.409 182 S N 0.307 116.022 115.700 0.025 0.000 2.568 182 S HA 0.128 4.593 4.470 -0.008 0.000 0.282 182 S C 1.093 175.740 174.600 0.077 0.000 1.338 182 S CA -0.094 58.126 58.200 0.034 0.000 1.045 182 S CB 0.793 64.015 63.200 0.036 0.000 0.873 182 S HN 0.804 nan 8.310 nan 0.000 0.516 183 K N 2.336 122.777 120.400 0.069 0.000 2.034 183 K HA -0.262 4.053 4.320 -0.008 0.000 0.214 183 K C 2.271 178.966 176.600 0.157 0.000 1.051 183 K CA 1.748 58.108 56.287 0.120 0.000 0.931 183 K CB -1.073 31.476 32.500 0.082 0.000 0.715 183 K HN 0.839 nan 8.250 nan 0.000 0.446 184 A N 1.543 124.426 122.820 0.106 0.000 1.896 184 A HA -0.288 4.027 4.320 -0.008 0.000 0.220 184 A C 1.857 179.518 177.584 0.129 0.000 1.206 184 A CA 2.475 54.570 52.037 0.097 0.000 0.647 184 A CB -1.043 17.998 19.000 0.069 0.000 0.828 184 A HN 0.535 nan 8.150 nan 0.000 0.455 185 D N -2.294 118.191 120.400 0.142 0.000 2.097 185 D HA -0.150 4.485 4.640 -0.008 0.000 0.195 185 D C 1.725 178.183 176.300 0.264 0.000 0.989 185 D CA 1.554 55.661 54.000 0.177 0.000 0.827 185 D CB -0.389 40.482 40.800 0.117 0.000 0.966 185 D HN 0.559 nan 8.370 nan 0.000 0.456 186 Y N 1.680 122.066 120.300 0.143 0.000 2.151 186 Y HA -0.164 4.378 4.550 -0.014 0.000 0.284 186 Y C 1.074 177.131 175.900 0.261 0.000 1.166 186 Y CA 1.516 59.737 58.100 0.202 0.000 1.163 186 Y CB -0.118 38.376 38.460 0.058 0.000 0.974 186 Y HN 0.026 nan 8.280 nan 0.000 0.511 187 E N 0.063 120.283 120.200 0.033 0.000 2.311 187 E HA 0.024 4.369 4.350 -0.008 0.000 0.198 187 E C 1.043 177.639 176.600 -0.006 0.000 1.115 187 E CA -0.016 56.341 56.400 -0.072 0.000 1.140 187 E CB 0.096 29.799 29.700 0.006 0.000 1.204 187 E HN 0.385 nan 8.360 nan 0.000 0.446 188 K N 0.157 120.597 120.400 0.067 0.000 2.438 188 K HA 0.099 4.414 4.320 -0.008 0.000 0.206 188 K C -0.443 176.016 176.600 -0.235 0.000 1.081 188 K CA 0.062 56.340 56.287 -0.015 0.000 1.053 188 K CB 0.552 33.096 32.500 0.074 0.000 0.908 188 K HN 0.057 nan 8.250 nan 0.000 0.556 189 H N -0.924 118.098 119.070 -0.080 0.000 2.928 189 H HA 0.265 4.824 4.556 0.005 0.000 0.371 189 H C -0.050 175.166 175.328 -0.186 0.000 1.186 189 H CA -0.850 55.108 56.048 -0.150 0.000 1.134 189 H CB 2.109 31.741 29.762 -0.217 0.000 1.824 189 H HN -0.155 nan 8.280 nan 0.000 0.554 190 K N 0.680 121.011 120.400 -0.114 0.000 2.218 190 K HA 0.251 4.566 4.320 -0.008 0.000 0.222 190 K C -0.275 176.203 176.600 -0.204 0.000 1.030 190 K CA 0.176 56.398 56.287 -0.107 0.000 0.946 190 K CB 0.305 32.761 32.500 -0.073 0.000 1.000 190 K HN 0.275 nan 8.250 nan 0.000 0.461 191 V N 2.525 122.306 119.914 -0.222 0.000 2.617 191 V HA -0.055 4.060 4.120 -0.008 0.000 0.304 191 V C -0.727 175.078 176.094 -0.482 0.000 1.040 191 V CA 0.561 62.711 62.300 -0.250 0.000 1.149 191 V CB -0.342 31.390 31.823 -0.152 0.000 0.914 191 V HN 0.255 nan 8.190 nan 0.000 0.487 192 Y N 2.735 122.813 120.300 -0.371 0.000 2.326 192 Y HA 0.680 5.218 4.550 -0.020 0.000 0.329 192 Y C 0.251 176.060 175.900 -0.152 0.000 0.973 192 Y CA -0.289 57.624 58.100 -0.312 0.000 1.162 192 Y CB 1.887 39.931 38.460 -0.694 0.000 1.147 192 Y HN 0.789 nan 8.280 nan 0.000 0.456 193 A N 1.677 124.581 122.820 0.140 0.000 2.423 193 A HA 0.743 5.058 4.320 -0.008 0.000 0.304 193 A C -1.460 176.064 177.584 -0.101 0.000 1.104 193 A CA -0.729 51.337 52.037 0.048 0.000 0.757 193 A CB 1.346 20.329 19.000 -0.028 0.000 1.313 193 A HN 0.801 nan 8.150 nan 0.000 0.423 194 c N 1.485 119.881 118.600 -0.340 0.000 2.356 194 c HA 0.642 5.207 4.570 -0.008 0.000 0.324 194 c C -0.188 173.636 174.090 -0.443 0.000 1.167 194 c CA -0.363 55.500 56.329 -0.777 0.000 1.420 194 c CB -0.680 41.248 42.510 -0.971 0.000 2.036 194 c HN 0.926 nan 8.230 nan 0.000 0.435 195 E N 4.127 124.104 120.200 -0.372 0.000 2.167 195 E HA 0.548 4.893 4.350 -0.008 0.000 0.284 195 E C -0.962 175.498 176.600 -0.233 0.000 1.016 195 E CA -0.238 56.022 56.400 -0.234 0.000 0.817 195 E CB 1.055 30.662 29.700 -0.154 0.000 1.080 195 E HN 0.636 nan 8.360 nan 0.000 0.397 196 V N 4.389 124.184 119.914 -0.198 0.000 2.459 196 V HA 0.338 4.453 4.120 -0.008 0.000 0.295 196 V C -0.208 175.823 176.094 -0.105 0.000 1.029 196 V CA -0.644 61.550 62.300 -0.176 0.000 0.874 196 V CB 1.914 33.605 31.823 -0.220 0.000 0.985 196 V HN 0.740 nan 8.190 nan 0.000 0.438 197 T N 4.127 118.642 114.554 -0.065 0.000 2.792 197 T HA 0.652 4.997 4.350 -0.008 0.000 0.280 197 T C -0.964 173.777 174.700 0.067 0.000 0.990 197 T CA -0.419 61.671 62.100 -0.015 0.000 0.960 197 T CB 0.928 69.783 68.868 -0.022 0.000 0.939 197 T HN 0.844 nan 8.240 nan 0.000 0.439 198 H N 0.756 119.794 119.070 -0.053 0.000 3.085 198 H HA 0.278 4.829 4.556 -0.009 0.000 0.356 198 H C 0.833 176.153 175.328 -0.013 0.000 1.178 198 H CA -0.532 55.504 56.048 -0.021 0.000 1.214 198 H CB 1.462 31.219 29.762 -0.008 0.000 1.881 198 H HN 0.523 nan 8.280 nan 0.000 0.538 199 Q N 2.401 121.800 119.800 -0.669 0.000 2.133 199 Q HA -0.144 4.191 4.340 -0.008 0.000 0.208 199 Q C 1.728 177.552 176.000 -0.293 0.000 0.991 199 Q CA 1.841 57.376 55.803 -0.447 0.000 0.867 199 Q CB -0.177 28.286 28.738 -0.458 0.000 0.911 199 Q HN 0.872 nan 8.270 nan 0.000 0.417 200 G N -0.155 108.459 108.800 -0.310 0.000 2.625 200 G HA2 -0.041 3.914 3.960 -0.008 0.000 0.214 200 G HA3 -0.041 3.914 3.960 -0.008 0.000 0.214 200 G C 0.215 175.148 174.900 0.055 0.000 1.132 200 G CA 0.006 45.121 45.100 0.025 0.000 0.782 200 G HN 0.018 nan 8.290 nan 0.000 0.538 201 L N 1.339 122.583 121.223 0.034 0.000 2.305 201 L HA 0.280 4.615 4.340 -0.008 0.000 0.281 201 L C 1.643 178.506 176.870 -0.011 0.000 1.085 201 L CA 0.012 54.864 54.840 0.020 0.000 0.813 201 L CB 1.799 43.872 42.059 0.024 0.000 1.157 201 L HN 0.094 nan 8.230 nan 0.000 0.436 202 S N 0.323 116.017 115.700 -0.011 0.000 2.593 202 S HA 0.200 4.665 4.470 -0.008 0.000 0.217 202 S C 0.516 175.103 174.600 -0.021 0.000 0.966 202 S CA 0.261 58.451 58.200 -0.017 0.000 0.914 202 S CB -0.042 63.150 63.200 -0.012 0.000 0.776 202 S HN 0.592 nan 8.310 nan 0.000 0.523 203 S N 0.965 116.651 115.700 -0.024 0.000 2.602 203 S HA 0.396 4.861 4.470 -0.008 0.000 0.301 203 S C -3.335 171.245 174.600 -0.035 0.000 1.091 203 S CA -0.917 57.266 58.200 -0.028 0.000 0.895 203 S CB 0.679 63.862 63.200 -0.028 0.000 1.090 203 S HN 0.015 nan 8.310 nan 0.000 0.449 204 P HA 0.063 nan 4.420 nan 0.000 0.247 204 P C -0.402 176.860 177.300 -0.063 0.000 1.147 204 P CA 0.077 63.147 63.100 -0.049 0.000 0.964 204 P CB -0.059 31.613 31.700 -0.048 0.000 0.944 205 V N 4.177 124.047 119.914 -0.075 0.000 2.963 205 V HA 0.154 4.269 4.120 -0.008 0.000 0.306 205 V C 0.862 176.887 176.094 -0.115 0.000 1.077 205 V CA 0.698 62.943 62.300 -0.093 0.000 1.124 205 V CB 0.783 32.540 31.823 -0.110 0.000 0.987 205 V HN 0.443 nan 8.190 nan 0.000 0.487 206 T N 4.646 119.134 114.554 -0.110 0.000 3.109 206 T HA 0.345 4.690 4.350 -0.008 0.000 0.311 206 T C -0.730 173.910 174.700 -0.101 0.000 1.011 206 T CA -0.834 61.195 62.100 -0.119 0.000 1.026 206 T CB 1.143 69.955 68.868 -0.094 0.000 1.047 206 T HN 0.487 nan 8.240 nan 0.000 0.448 207 K N 2.584 122.915 120.400 -0.115 0.000 2.206 207 K HA 0.768 5.083 4.320 -0.008 0.000 0.264 207 K C -0.048 176.553 176.600 0.003 0.000 0.967 207 K CA -0.568 55.680 56.287 -0.065 0.000 0.844 207 K CB 1.976 34.417 32.500 -0.097 0.000 1.099 207 K HN 0.808 nan 8.250 nan 0.000 0.441 208 S N 1.519 117.261 115.700 0.070 0.000 2.732 208 S HA 0.866 5.331 4.470 -0.008 0.000 0.293 208 S C -0.824 173.941 174.600 0.275 0.000 1.159 208 S CA -0.859 57.419 58.200 0.129 0.000 0.847 208 S CB 1.405 64.624 63.200 0.032 0.000 1.169 208 S HN 0.520 nan 8.310 nan 0.000 0.501 209 F N -1.284 118.756 119.950 0.151 0.000 2.725 209 F HA 0.633 5.153 4.527 -0.012 0.000 0.309 209 F C -1.934 173.984 175.800 0.197 0.000 1.132 209 F CA -1.026 57.065 58.000 0.151 0.000 0.957 209 F CB 0.781 39.874 39.000 0.155 0.000 1.286 209 F HN 0.522 nan 8.300 nan 0.000 0.440 210 N N 2.481 121.353 118.700 0.288 0.000 2.421 210 N HA 0.293 5.028 4.740 -0.008 0.000 0.285 210 N C -0.704 175.003 175.510 0.328 0.000 1.027 210 N CA -0.724 52.429 53.050 0.171 0.000 0.918 210 N CB 2.143 40.696 38.487 0.110 0.000 1.152 210 N HN 0.843 nan 8.380 nan 0.000 0.485 211 R N 1.003 121.661 120.500 0.263 0.000 2.566 211 R HA 0.020 4.355 4.340 -0.008 0.000 0.273 211 R C 0.649 177.059 176.300 0.183 0.000 0.981 211 R CA 0.912 57.166 56.100 0.258 0.000 1.091 211 R CB -0.104 30.212 30.300 0.026 0.000 0.924 211 R HN 0.793 nan 8.270 nan 0.000 0.411 212 G N 2.973 111.888 108.800 0.192 0.000 2.370 212 G HA2 -0.267 3.688 3.960 -0.008 0.000 0.293 212 G HA3 -0.267 3.688 3.960 -0.008 0.000 0.293 212 G C -0.385 174.584 174.900 0.115 0.000 0.992 212 G CA 0.665 45.842 45.100 0.128 0.000 1.247 212 G HN 0.711 nan 8.290 nan 0.000 0.505 213 E N -1.513 118.770 120.200 0.137 0.000 2.431 213 E HA 0.683 5.027 4.350 -0.008 0.000 0.240 213 E C -0.040 176.614 176.600 0.091 0.000 0.867 213 E CA -0.399 56.068 56.400 0.112 0.000 0.888 213 E CB 1.525 31.308 29.700 0.137 0.000 1.739 213 E HN 0.328 nan 8.360 nan 0.000 0.413 214 C N 0.000 119.348 119.300 0.080 0.000 2.653 214 C HA 0.000 4.455 4.460 -0.008 0.000 0.325 214 C CA 0.000 59.055 59.018 0.061 0.000 1.963 214 C CB 0.000 27.768 27.740 0.047 0.000 2.134 214 C HN 0.000 nan 8.230 nan 0.000 0.568