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 2q3s_1_E DATA FIRST_RESID 1 DATA SEQUENCE SASFDGPKFK XTDGSYVQTK TIDVGSSTDI SPYLSLIRED SILNGNRAVI DATA SEQUENCE FDVYWDVGFX XXXXXTKTSG WSLSSVKLST RNLCLFLRLP KPFHDNLKDL DATA SEQUENCE YRFFASKFVT FVGVQIEEDL DLLRENHGLV IRNAINVGKL AAEARGTLVL DATA SEQUENCE EFLGTRELAH RVLWSDLGQL DSIEAKWEKA GPEEQLEAAA IEGWLIVNVW DATA SEQUENCE DQLSDE 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 S HA 0.000 nan 4.470 nan 0.000 0.327 1 S C 0.000 174.585 174.600 -0.025 0.000 1.055 1 S CA 0.000 58.191 58.200 -0.016 0.000 1.107 1 S CB 0.000 63.191 63.200 -0.015 0.000 0.593 2 A N 2.175 124.952 122.820 -0.071 0.000 2.583 2 A HA 0.462 4.782 4.320 -0.000 0.000 0.249 2 A C 0.668 178.182 177.584 -0.116 0.000 1.035 2 A CA 0.945 52.880 52.037 -0.171 0.000 0.777 2 A CB -0.732 18.095 19.000 -0.288 0.000 0.942 2 A HN 1.786 nan 8.150 nan 0.000 0.516 3 S N 2.235 117.934 115.700 -0.001 0.000 2.550 3 S HA 0.652 5.122 4.470 -0.000 0.000 0.270 3 S C -0.711 174.185 174.600 0.493 0.000 1.145 3 S CA -0.715 57.613 58.200 0.213 0.000 0.852 3 S CB 0.730 64.015 63.200 0.141 0.000 1.119 3 S HN 0.506 nan 8.310 nan 0.000 0.465 4 F N 2.719 122.814 119.950 0.242 0.000 2.509 4 F HA 0.226 4.753 4.527 -0.000 0.000 0.350 4 F C 0.659 176.523 175.800 0.105 0.000 1.220 4 F CA -0.605 57.531 58.000 0.227 0.000 1.151 4 F CB 0.555 39.656 39.000 0.168 0.000 1.379 4 F HN 0.723 nan 8.300 nan 0.000 0.610 5 D N 1.012 121.497 120.400 0.141 0.000 2.587 5 D HA 0.178 4.818 4.640 -0.000 0.000 0.233 5 D C 0.686 176.991 176.300 0.010 0.000 1.213 5 D CA -0.159 53.881 54.000 0.067 0.000 0.827 5 D CB 0.062 40.891 40.800 0.047 0.000 1.006 5 D HN 0.394 nan 8.370 nan 0.000 0.490 6 G N 0.231 109.040 108.800 0.014 0.000 2.613 6 G HA2 0.538 4.498 3.960 -0.000 0.000 0.303 6 G HA3 0.538 4.498 3.960 -0.000 0.000 0.303 6 G C -2.554 172.322 174.900 -0.040 0.000 1.312 6 G CA -1.625 43.465 45.100 -0.017 0.000 1.036 6 G HN -0.031 nan 8.290 nan 0.000 0.513 7 P HA 0.133 nan 4.420 nan 0.000 0.266 7 P C -0.409 176.653 177.300 -0.396 0.000 1.193 7 P CA 0.212 63.151 63.100 -0.269 0.000 0.770 7 P CB 0.587 32.111 31.700 -0.293 0.000 0.836 8 K N 2.164 122.251 120.400 -0.521 0.000 2.203 8 K HA 0.573 4.893 4.320 -0.000 0.000 0.251 8 K C -1.290 174.934 176.600 -0.626 0.000 0.944 8 K CA -0.546 55.525 56.287 -0.360 0.000 0.829 8 K CB 0.664 33.071 32.500 -0.155 0.000 1.125 8 K HN 0.215 nan 8.250 nan 0.000 0.430 9 F N 1.446 121.500 119.950 0.174 0.000 2.577 9 F HA 0.462 4.989 4.527 -0.000 0.000 0.318 9 F C 0.316 176.110 175.800 -0.009 0.000 1.065 9 F CA -0.793 57.269 58.000 0.103 0.000 0.929 9 F CB 1.860 40.879 39.000 0.032 0.000 1.237 9 F HN 0.387 nan 8.300 nan 0.000 0.468 13 D N -0.230 120.070 120.400 -0.165 0.000 3.285 13 D HA 0.248 4.888 4.640 -0.000 0.000 0.314 13 D C 1.392 177.601 176.300 -0.151 0.000 1.601 13 D CA 0.180 54.136 54.000 -0.073 0.000 0.772 13 D CB -0.202 40.641 40.800 0.071 0.000 1.312 13 D HN 0.744 nan 8.370 nan 0.000 0.550 14 G N 1.295 109.966 108.800 -0.215 0.000 2.391 14 G HA2 -0.411 3.548 3.960 -0.000 0.000 0.261 14 G HA3 -0.411 3.548 3.960 -0.000 0.000 0.261 14 G C 0.719 175.364 174.900 -0.425 0.000 0.985 14 G CA 1.365 46.311 45.100 -0.257 0.000 0.638 14 G HN 1.234 nan 8.290 nan 0.000 0.562 15 S N -0.603 114.880 115.700 -0.362 0.000 2.572 15 S HA 0.460 4.930 4.470 -0.000 0.000 0.267 15 S C -0.322 173.959 174.600 -0.532 0.000 1.361 15 S CA 0.126 58.147 58.200 -0.298 0.000 1.009 15 S CB 0.874 63.943 63.200 -0.218 0.000 0.888 15 S HN 0.575 nan 8.310 nan 0.000 0.553 16 Y N -0.218 120.033 120.300 -0.083 0.000 2.346 16 Y HA 0.457 5.007 4.550 -0.000 0.000 0.332 16 Y C -0.341 175.548 175.900 -0.019 0.000 0.985 16 Y CA -0.967 57.098 58.100 -0.057 0.000 1.112 16 Y CB 1.859 40.292 38.460 -0.044 0.000 1.170 16 Y HN 0.577 nan 8.280 nan 0.000 0.447 17 V N 4.349 124.358 119.914 0.158 0.000 2.432 17 V HA 0.257 4.377 4.120 -0.000 0.000 0.275 17 V C -0.472 175.743 176.094 0.201 0.000 1.043 17 V CA -0.813 61.592 62.300 0.175 0.000 0.925 17 V CB 1.127 33.081 31.823 0.217 0.000 0.985 17 V HN 0.613 nan 8.190 nan 0.000 0.466 18 Q N 3.136 123.037 119.800 0.168 0.000 2.294 18 Q HA 0.500 4.840 4.340 -0.000 0.000 0.257 18 Q C 0.306 176.551 176.000 0.408 0.000 0.955 18 Q CA -0.026 55.899 55.803 0.204 0.000 0.936 18 Q CB 1.361 30.166 28.738 0.112 0.000 1.188 18 Q HN 0.972 nan 8.270 nan 0.000 0.420 19 T N -0.783 114.008 114.554 0.395 0.000 2.942 19 T HA 0.845 5.194 4.350 -0.000 0.000 0.289 19 T C -0.761 174.034 174.700 0.158 0.000 1.044 19 T CA -0.910 61.437 62.100 0.412 0.000 1.023 19 T CB 1.749 70.796 68.868 0.299 0.000 1.123 19 T HN 0.350 nan 8.240 nan 0.000 0.512 20 K N 0.258 120.585 120.400 -0.121 0.000 2.543 20 K HA 0.576 4.895 4.320 -0.000 0.000 0.255 20 K C -1.649 174.763 176.600 -0.315 0.000 0.934 20 K CA -0.335 55.672 56.287 -0.468 0.000 0.810 20 K CB 2.163 33.923 32.500 -1.233 0.000 1.315 20 K HN 0.782 nan 8.250 nan 0.000 0.433 21 T N 4.700 119.095 114.554 -0.265 0.000 2.864 21 T HA 0.524 4.873 4.350 -0.000 0.000 0.299 21 T C -0.544 174.038 174.700 -0.197 0.000 1.011 21 T CA -0.501 61.514 62.100 -0.141 0.000 0.975 21 T CB 0.156 69.002 68.868 -0.037 0.000 0.962 21 T HN 0.429 nan 8.240 nan 0.000 0.448 22 I N 2.709 123.158 120.570 -0.201 0.000 2.339 22 I HA 0.287 4.457 4.170 -0.000 0.000 0.290 22 I C -0.068 175.987 176.117 -0.103 0.000 0.994 22 I CA -0.764 60.424 61.300 -0.187 0.000 1.191 22 I CB 1.348 39.212 38.000 -0.226 0.000 1.343 22 I HN 0.453 nan 8.210 nan 0.000 0.458 23 D N 7.130 127.484 120.400 -0.076 0.000 2.468 23 D HA 0.159 4.799 4.640 -0.000 0.000 0.218 23 D C -0.210 176.063 176.300 -0.044 0.000 1.155 23 D CA -0.261 53.714 54.000 -0.041 0.000 0.924 23 D CB 0.783 41.565 40.800 -0.029 0.000 1.029 23 D HN 0.110 nan 8.370 nan 0.000 0.515 24 V N 3.065 122.952 119.914 -0.046 0.000 2.599 24 V HA 0.371 4.490 4.120 -0.000 0.000 0.300 24 V C 1.506 177.594 176.094 -0.009 0.000 1.034 24 V CA 0.022 62.297 62.300 -0.042 0.000 1.115 24 V CB 0.931 32.716 31.823 -0.065 0.000 0.934 24 V HN 0.503 nan 8.190 nan 0.000 0.485 25 G N 3.116 111.900 108.800 -0.026 0.000 3.227 25 G HA2 0.424 4.383 3.960 -0.000 0.000 0.171 25 G HA3 0.424 4.383 3.960 -0.000 0.000 0.171 25 G C 0.466 175.309 174.900 -0.096 0.000 1.463 25 G CA 0.340 45.409 45.100 -0.051 0.000 1.016 25 G HN 0.977 nan 8.290 nan 0.000 0.594 26 S N -1.509 114.045 115.700 -0.244 0.000 2.809 26 S HA 0.441 4.910 4.470 -0.000 0.000 0.248 26 S C 0.257 174.774 174.600 -0.138 0.000 1.071 26 S CA 0.605 58.595 58.200 -0.349 0.000 1.059 26 S CB 0.291 62.919 63.200 -0.953 0.000 0.923 26 S HN 1.142 nan 8.310 nan 0.000 0.516 27 S N -1.315 114.338 115.700 -0.078 0.000 2.599 27 S HA 0.123 4.593 4.470 -0.000 0.000 0.217 27 S C 0.030 174.611 174.600 -0.031 0.000 0.852 27 S CA -0.371 57.801 58.200 -0.046 0.000 1.521 27 S CB -0.600 62.568 63.200 -0.054 0.000 1.269 27 S HN 0.374 nan 8.310 nan 0.000 0.607 28 T N 2.836 117.371 114.554 -0.031 0.000 2.913 28 T HA 0.550 4.900 4.350 -0.000 0.000 0.287 28 T C -0.977 173.715 174.700 -0.015 0.000 1.008 28 T CA -0.185 61.900 62.100 -0.025 0.000 1.067 28 T CB 1.153 70.000 68.868 -0.034 0.000 0.996 28 T HN 0.163 nan 8.240 nan 0.000 0.513 29 D N 1.717 122.114 120.400 -0.005 0.000 2.446 29 D HA 0.226 4.865 4.640 -0.000 0.000 0.251 29 D C 1.007 177.318 176.300 0.019 0.000 1.137 29 D CA -0.832 53.169 54.000 0.002 0.000 0.890 29 D CB 0.394 41.197 40.800 0.004 0.000 1.071 29 D HN 0.588 nan 8.370 nan 0.000 0.528 30 I N 0.511 121.082 120.570 0.001 0.000 3.578 30 I HA 0.057 4.227 4.170 -0.000 0.000 0.295 30 I C 1.698 177.832 176.117 0.027 0.000 1.280 30 I CA -0.101 61.210 61.300 0.018 0.000 1.347 30 I CB 0.151 38.119 38.000 -0.053 0.000 1.051 30 I HN 0.111 nan 8.210 nan 0.000 0.460 31 S N 2.336 118.031 115.700 -0.008 0.000 2.420 31 S HA -0.050 4.419 4.470 -0.000 0.000 0.237 31 S C -0.297 174.274 174.600 -0.049 0.000 1.023 31 S CA 1.691 59.869 58.200 -0.036 0.000 0.991 31 S CB -0.922 62.264 63.200 -0.024 0.000 0.792 31 S HN 0.403 nan 8.310 nan 0.000 0.488 32 P HA 0.015 nan 4.420 nan 0.000 0.221 32 P C 0.385 177.528 177.300 -0.261 0.000 1.150 32 P CA 0.902 63.904 63.100 -0.163 0.000 0.800 32 P CB -0.049 31.519 31.700 -0.221 0.000 0.787 33 Y N -1.131 119.148 120.300 -0.034 0.000 2.269 33 Y HA 0.017 4.566 4.550 -0.000 0.000 0.294 33 Y C 2.224 178.114 175.900 -0.017 0.000 1.120 33 Y CA 0.726 58.850 58.100 0.040 0.000 1.159 33 Y CB -1.069 37.312 38.460 -0.133 0.000 1.024 33 Y HN -0.219 nan 8.280 nan 0.000 0.532 34 L N -1.085 120.082 121.223 -0.094 0.000 2.083 34 L HA -0.242 4.098 4.340 -0.000 0.000 0.209 34 L C 2.333 178.963 176.870 -0.400 0.000 1.083 34 L CA 1.317 55.855 54.840 -0.503 0.000 0.752 34 L CB -0.594 41.018 42.059 -0.745 0.000 0.899 34 L HN 0.130 nan 8.230 nan 0.000 0.433 35 S N -0.110 115.485 115.700 -0.176 0.000 2.402 35 S HA -0.070 4.399 4.470 -0.000 0.000 0.229 35 S C 1.923 176.503 174.600 -0.034 0.000 1.021 35 S CA 1.005 59.164 58.200 -0.069 0.000 0.974 35 S CB -0.141 63.036 63.200 -0.039 0.000 0.800 35 S HN 0.304 nan 8.310 nan 0.000 0.484 36 L N 0.710 121.915 121.223 -0.030 0.000 2.240 36 L HA 0.011 4.351 4.340 -0.000 0.000 0.211 36 L C 1.993 178.844 176.870 -0.033 0.000 1.106 36 L CA 0.464 55.292 54.840 -0.019 0.000 0.793 36 L CB -0.334 41.748 42.059 0.039 0.000 0.927 36 L HN 0.292 nan 8.230 nan 0.000 0.446 37 I N -0.017 120.555 120.570 0.003 0.000 2.202 37 I HA -0.252 3.918 4.170 -0.000 0.000 0.242 37 I C 2.705 178.875 176.117 0.088 0.000 1.091 37 I CA 1.358 62.673 61.300 0.026 0.000 1.368 37 I CB -0.876 37.123 38.000 -0.002 0.000 1.058 37 I HN 0.342 nan 8.210 nan 0.000 0.410 38 R N 1.070 121.649 120.500 0.131 0.000 2.081 38 R HA -0.219 4.121 4.340 -0.000 0.000 0.235 38 R C 2.246 178.617 176.300 0.118 0.000 1.131 38 R CA 1.839 58.091 56.100 0.252 0.000 0.960 38 R CB -0.212 30.323 30.300 0.393 0.000 0.856 38 R HN 0.417 nan 8.270 nan 0.000 0.436 39 E N 0.391 120.628 120.200 0.062 0.000 2.038 39 E HA -0.262 4.088 4.350 -0.000 0.000 0.195 39 E C 1.444 178.044 176.600 -0.000 0.000 1.000 39 E CA 1.977 58.389 56.400 0.020 0.000 0.803 39 E CB -0.283 29.416 29.700 -0.003 0.000 0.750 39 E HN 0.330 nan 8.360 nan 0.000 0.448 40 D N -0.237 120.154 120.400 -0.016 0.000 2.218 40 D HA -0.131 4.509 4.640 -0.000 0.000 0.204 40 D C 1.980 178.281 176.300 0.001 0.000 0.976 40 D CA 1.238 55.224 54.000 -0.023 0.000 0.853 40 D CB -0.151 40.614 40.800 -0.057 0.000 0.939 40 D HN 0.127 nan 8.370 nan 0.000 0.481 41 S N -1.067 114.643 115.700 0.017 0.000 2.345 41 S HA -0.087 4.383 4.470 -0.000 0.000 0.220 41 S C 2.017 176.615 174.600 -0.004 0.000 1.031 41 S CA 0.967 59.173 58.200 0.011 0.000 0.996 41 S CB -0.341 62.870 63.200 0.018 0.000 0.882 41 S HN 0.312 nan 8.310 nan 0.000 0.445 42 I N 1.337 121.902 120.570 -0.008 0.000 2.072 42 I HA -0.173 3.996 4.170 -0.000 0.000 0.235 42 I C 2.348 178.448 176.117 -0.027 0.000 1.058 42 I CA 1.294 62.572 61.300 -0.037 0.000 1.320 42 I CB -0.471 37.486 38.000 -0.072 0.000 1.047 42 I HN 0.296 nan 8.210 nan 0.000 0.397 43 L N 0.678 121.887 121.223 -0.023 0.000 2.081 43 L HA -0.243 4.097 4.340 -0.000 0.000 0.212 43 L C 1.204 178.072 176.870 -0.004 0.000 1.080 43 L CA 1.465 56.295 54.840 -0.017 0.000 0.754 43 L CB -0.479 41.570 42.059 -0.016 0.000 0.893 43 L HN 0.496 nan 8.230 nan 0.000 0.433 44 N N -1.792 116.911 118.700 0.005 0.000 2.116 44 N HA 0.095 4.834 4.740 -0.000 0.000 0.230 44 N C 1.037 176.567 175.510 0.034 0.000 1.326 44 N CA 0.664 53.725 53.050 0.019 0.000 0.867 44 N CB 0.955 39.454 38.487 0.020 0.000 1.174 44 N HN 0.161 nan 8.380 nan 0.000 0.506 45 G N 0.644 109.462 108.800 0.031 0.000 3.774 45 G HA2 0.119 4.078 3.960 -0.000 0.000 0.287 45 G HA3 0.119 4.078 3.960 -0.000 0.000 0.287 45 G C 0.054 174.994 174.900 0.065 0.000 1.030 45 G CA -0.493 44.636 45.100 0.048 0.000 0.824 45 G HN 0.200 nan 8.290 nan 0.000 0.518 46 N N 0.448 119.187 118.700 0.065 0.000 2.678 46 N HA -0.244 4.496 4.740 -0.000 0.000 0.249 46 N C 0.719 176.285 175.510 0.093 0.000 1.119 46 N CA 0.568 53.676 53.050 0.097 0.000 0.718 46 N CB -0.742 37.842 38.487 0.161 0.000 1.060 46 N HN 0.523 nan 8.380 nan 0.000 0.552 47 R N -3.152 117.358 120.500 0.016 0.000 3.516 47 R HA -0.214 4.126 4.340 -0.000 0.000 0.271 47 R C -0.455 175.755 176.300 -0.150 0.000 1.098 47 R CA 0.869 56.940 56.100 -0.048 0.000 0.732 47 R CB -1.888 28.393 30.300 -0.032 0.000 1.152 47 R HN 0.478 nan 8.270 nan 0.000 0.455 48 A N 0.080 122.789 122.820 -0.186 0.000 2.330 48 A HA 0.726 5.045 4.320 -0.000 0.000 0.327 48 A C -0.230 177.171 177.584 -0.305 0.000 1.155 48 A CA -0.498 51.274 52.037 -0.442 0.000 0.803 48 A CB 1.638 20.226 19.000 -0.686 0.000 1.208 48 A HN 0.033 nan 8.150 nan 0.000 0.477 49 V N 3.541 123.238 119.914 -0.362 0.000 2.577 49 V HA 0.353 4.473 4.120 -0.000 0.000 0.303 49 V C -0.869 175.231 176.094 0.010 0.000 1.042 49 V CA -0.369 61.842 62.300 -0.148 0.000 0.872 49 V CB 1.458 33.157 31.823 -0.206 0.000 0.998 49 V HN 0.782 nan 8.190 nan 0.000 0.423 50 I N 5.931 126.575 120.570 0.123 0.000 2.499 50 I HA 0.649 4.819 4.170 -0.000 0.000 0.296 50 I C -0.190 176.164 176.117 0.394 0.000 0.992 50 I CA -0.147 61.270 61.300 0.196 0.000 1.297 50 I CB 1.131 39.194 38.000 0.106 0.000 1.410 50 I HN 0.652 nan 8.210 nan 0.000 0.507 51 F N 2.401 122.457 119.950 0.176 0.000 2.715 51 F HA 0.839 5.366 4.527 -0.000 0.000 0.318 51 F C -1.451 174.427 175.800 0.130 0.000 1.141 51 F CA -0.867 57.266 58.000 0.221 0.000 0.950 51 F CB 1.820 41.053 39.000 0.387 0.000 1.374 51 F HN 0.334 nan 8.300 nan 0.000 0.477 52 D N 0.479 120.945 120.400 0.110 0.000 2.654 52 D HA 0.568 5.208 4.640 -0.000 0.000 0.231 52 D C -1.639 174.631 176.300 -0.049 0.000 1.239 52 D CA -0.205 53.683 54.000 -0.186 0.000 0.790 52 D CB 2.717 43.378 40.800 -0.231 0.000 1.480 52 D HN 0.885 nan 8.370 nan 0.000 0.442 53 V N -0.463 119.305 119.914 -0.244 0.000 2.914 53 V HA 0.841 4.960 4.120 -0.000 0.000 0.314 53 V C -1.488 174.380 176.094 -0.377 0.000 1.084 53 V CA -0.626 61.580 62.300 -0.157 0.000 0.963 53 V CB 1.826 33.590 31.823 -0.099 0.000 1.025 53 V HN 0.474 nan 8.190 nan 0.000 0.432 54 Y N 0.673 120.920 120.300 -0.088 0.000 2.354 54 Y HA 0.718 5.268 4.550 -0.000 0.000 0.330 54 Y C -0.891 174.996 175.900 -0.021 0.000 1.011 54 Y CA -0.997 57.145 58.100 0.070 0.000 1.099 54 Y CB 1.427 39.968 38.460 0.134 0.000 1.179 54 Y HN 0.776 nan 8.280 nan 0.000 0.442 55 W N 1.546 122.973 121.300 0.212 0.000 2.509 55 W HA 0.441 5.101 4.660 -0.000 0.000 0.351 55 W C -0.366 176.149 176.519 -0.007 0.000 1.107 55 W CA -0.658 56.773 57.345 0.143 0.000 1.264 55 W CB 0.979 30.559 29.460 0.200 0.000 1.312 55 W HN 0.438 nan 8.180 nan 0.000 0.608 56 D N 1.236 121.794 120.400 0.263 0.000 2.396 56 D HA 0.284 4.923 4.640 -0.000 0.000 0.225 56 D C -0.478 175.791 176.300 -0.052 0.000 1.121 56 D CA -0.213 53.832 54.000 0.076 0.000 0.853 56 D CB 0.782 41.635 40.800 0.088 0.000 1.043 56 D HN 0.053 nan 8.370 nan 0.000 0.500 57 V N 3.130 122.849 119.914 -0.325 0.000 3.139 57 V HA 0.551 4.671 4.120 -0.000 0.000 0.307 57 V C 1.305 177.208 176.094 -0.319 0.000 1.095 57 V CA 0.646 62.546 62.300 -0.667 0.000 1.160 57 V CB 1.077 32.495 31.823 -0.675 0.000 1.003 57 V HN 0.782 nan 8.190 nan 0.000 0.489 58 G N 1.737 110.451 108.800 -0.143 0.000 2.692 58 G HA2 0.667 4.627 3.960 -0.000 0.000 0.291 58 G HA3 0.667 4.627 3.960 -0.000 0.000 0.291 58 G C -1.582 173.555 174.900 0.395 0.000 1.423 58 G CA -0.583 44.517 45.100 0.000 0.000 0.843 58 G HN 0.266 nan 8.290 nan 0.000 0.486 67 K N 1.815 122.207 120.400 -0.013 0.000 2.195 67 K HA -0.198 4.122 4.320 -0.000 0.000 0.216 67 K C 1.927 178.529 176.600 0.003 0.000 1.039 67 K CA 2.821 59.107 56.287 -0.002 0.000 0.940 67 K CB -0.806 31.680 32.500 -0.023 0.000 0.778 67 K HN 0.856 nan 8.250 nan 0.000 0.475 68 T N -1.725 112.780 114.554 -0.081 0.000 3.380 68 T HA 0.084 4.434 4.350 -0.000 0.000 0.250 68 T C 1.184 175.839 174.700 -0.075 0.000 1.082 68 T CA 0.483 62.481 62.100 -0.169 0.000 0.968 68 T CB -0.316 68.312 68.868 -0.399 0.000 1.027 68 T HN 0.172 nan 8.240 nan 0.000 0.575 69 S N 0.590 116.295 115.700 0.009 0.000 2.515 69 S HA 0.105 4.575 4.470 -0.000 0.000 0.231 69 S C 2.125 176.788 174.600 0.104 0.000 0.987 69 S CA 0.337 58.555 58.200 0.031 0.000 0.936 69 S CB -0.536 62.678 63.200 0.023 0.000 0.766 69 S HN 0.637 nan 8.310 nan 0.000 0.528 70 G N 0.017 108.939 108.800 0.203 0.000 2.813 70 G HA2 0.118 4.078 3.960 -0.000 0.000 0.209 70 G HA3 0.118 4.078 3.960 -0.000 0.000 0.209 70 G C -0.200 174.876 174.900 0.293 0.000 1.150 70 G CA -0.526 44.707 45.100 0.223 0.000 0.785 70 G HN 0.395 nan 8.290 nan 0.000 0.535 71 W N 1.055 122.355 121.300 -0.000 0.000 2.272 71 W HA 0.654 5.314 4.660 -0.000 0.000 0.318 71 W C 0.034 176.767 176.519 0.356 0.000 1.255 71 W CA -0.730 56.663 57.345 0.080 0.000 1.200 71 W CB 1.046 30.317 29.460 -0.315 0.000 1.170 71 W HN -0.187 nan 8.180 nan 0.000 0.549 72 S N 2.880 119.069 115.700 0.815 0.000 2.619 72 S HA 0.235 4.705 4.470 -0.000 0.000 0.280 72 S C -1.129 173.791 174.600 0.533 0.000 1.150 72 S CA -0.870 57.732 58.200 0.671 0.000 0.978 72 S CB 1.266 64.642 63.200 0.293 0.000 1.041 72 S HN 0.354 nan 8.310 nan 0.000 0.485 73 L N 4.288 125.696 121.223 0.308 0.000 2.737 73 L HA 0.062 4.402 4.340 -0.000 0.000 0.275 73 L C 1.201 178.058 176.870 -0.022 0.000 1.179 73 L CA 1.005 55.628 54.840 -0.363 0.000 0.970 73 L CB -0.141 41.556 42.059 -0.604 0.000 1.268 73 L HN 0.835 nan 8.230 nan 0.000 0.485 74 S N 0.797 116.499 115.700 0.004 0.000 2.514 74 S HA 0.319 4.789 4.470 -0.000 0.000 0.223 74 S C 0.667 175.293 174.600 0.043 0.000 1.046 74 S CA -0.013 58.237 58.200 0.083 0.000 0.914 74 S CB 0.247 63.517 63.200 0.117 0.000 0.807 74 S HN 0.554 nan 8.310 nan 0.000 0.497 75 S N 0.065 115.777 115.700 0.021 0.000 2.556 75 S HA 0.728 5.198 4.470 -0.000 0.000 0.271 75 S C -1.488 173.106 174.600 -0.011 0.000 1.135 75 S CA -0.608 57.538 58.200 -0.090 0.000 0.858 75 S CB 2.252 65.291 63.200 -0.269 0.000 1.114 75 S HN 0.166 nan 8.310 nan 0.000 0.468 76 V N 2.352 122.136 119.914 -0.215 0.000 2.686 76 V HA 0.535 4.655 4.120 -0.000 0.000 0.306 76 V C -0.531 175.436 176.094 -0.211 0.000 1.065 76 V CA -0.687 61.589 62.300 -0.040 0.000 0.894 76 V CB 1.985 33.822 31.823 0.023 0.000 1.004 76 V HN 0.748 nan 8.190 nan 0.000 0.424 77 K N 4.702 125.144 120.400 0.071 0.000 2.244 77 K HA 0.768 5.087 4.320 -0.000 0.000 0.260 77 K C -1.654 175.108 176.600 0.270 0.000 0.951 77 K CA -0.638 55.707 56.287 0.096 0.000 0.826 77 K CB 1.425 34.124 32.500 0.333 0.000 1.108 77 K HN 0.592 nan 8.250 nan 0.000 0.433 78 L N 2.703 124.071 121.223 0.241 0.000 2.372 78 L HA 0.386 4.725 4.340 -0.000 0.000 0.274 78 L C -0.750 176.288 176.870 0.279 0.000 0.988 78 L CA -0.633 54.382 54.840 0.290 0.000 0.833 78 L CB 2.082 44.275 42.059 0.222 0.000 1.236 78 L HN 0.535 nan 8.230 nan 0.000 0.410 79 S N 0.881 116.744 115.700 0.271 0.000 2.500 79 S HA 0.784 5.254 4.470 -0.000 0.000 0.301 79 S C -0.095 174.614 174.600 0.181 0.000 1.092 79 S CA -0.686 57.656 58.200 0.236 0.000 1.030 79 S CB 2.119 65.465 63.200 0.242 0.000 1.031 79 S HN 0.702 nan 8.310 nan 0.000 0.483 80 T N -0.525 114.123 114.554 0.156 0.000 2.910 80 T HA 0.546 4.896 4.350 -0.000 0.000 0.287 80 T C 0.948 175.737 174.700 0.148 0.000 1.050 80 T CA -0.874 61.292 62.100 0.111 0.000 1.011 80 T CB 1.233 70.140 68.868 0.065 0.000 1.195 80 T HN 0.309 nan 8.240 nan 0.000 0.540 81 R N 0.978 121.563 120.500 0.142 0.000 2.103 81 R HA -0.080 4.259 4.340 -0.000 0.000 0.242 81 R C 1.680 178.114 176.300 0.223 0.000 1.142 81 R CA 2.059 58.290 56.100 0.218 0.000 0.960 81 R CB -1.138 29.271 30.300 0.181 0.000 0.858 81 R HN 0.702 nan 8.270 nan 0.000 0.439 82 N N -0.563 118.211 118.700 0.123 0.000 2.395 82 N HA 0.064 4.804 4.740 -0.000 0.000 0.175 82 N C 0.033 175.574 175.510 0.052 0.000 1.029 82 N CA 0.636 53.732 53.050 0.078 0.000 0.897 82 N CB 0.390 38.888 38.487 0.019 0.000 0.991 82 N HN 0.195 nan 8.380 nan 0.000 0.441 83 L N -0.578 120.665 121.223 0.033 0.000 2.323 83 L HA 0.543 4.883 4.340 -0.000 0.000 0.265 83 L C -0.679 176.302 176.870 0.184 0.000 1.012 83 L CA -0.931 53.917 54.840 0.014 0.000 0.820 83 L CB 2.785 44.658 42.059 -0.310 0.000 1.334 83 L HN -0.153 nan 8.230 nan 0.000 0.427 84 C N 2.893 122.385 119.300 0.320 0.000 2.571 84 C HA 0.565 5.024 4.460 -0.000 0.000 0.343 84 C C -0.855 174.412 174.990 0.461 0.000 1.082 84 C CA -0.495 58.742 59.018 0.365 0.000 1.339 84 C CB 0.575 28.519 27.740 0.340 0.000 1.893 84 C HN 0.666 nan 8.230 nan 0.000 0.445 85 L N 6.473 127.952 121.223 0.427 0.000 2.264 85 L HA 0.608 4.947 4.340 -0.000 0.000 0.287 85 L C -0.896 176.087 176.870 0.187 0.000 1.039 85 L CA -0.014 55.005 54.840 0.298 0.000 0.829 85 L CB 0.417 42.643 42.059 0.278 0.000 1.211 85 L HN 0.653 nan 8.230 nan 0.000 0.427 86 F N 5.988 125.957 119.950 0.032 0.000 2.404 86 F HA 0.571 5.097 4.527 -0.000 0.000 0.354 86 F C -0.870 174.889 175.800 -0.068 0.000 1.122 86 F CA -0.495 57.508 58.000 0.006 0.000 1.080 86 F CB 0.836 39.829 39.000 -0.010 0.000 1.131 86 F HN 0.321 nan 8.300 nan 0.000 0.471 87 L N 7.036 128.059 121.223 -0.334 0.000 2.305 87 L HA 0.547 4.887 4.340 -0.000 0.000 0.284 87 L C -0.313 176.438 176.870 -0.198 0.000 1.013 87 L CA -0.757 53.964 54.840 -0.199 0.000 0.819 87 L CB 1.543 43.481 42.059 -0.201 0.000 1.227 87 L HN 0.492 nan 8.230 nan 0.000 0.417 88 R N 4.309 124.792 120.500 -0.029 0.000 2.229 88 R HA 0.631 4.971 4.340 -0.000 0.000 0.328 88 R C -0.943 175.349 176.300 -0.012 0.000 1.009 88 R CA -0.554 55.558 56.100 0.021 0.000 0.864 88 R CB 1.271 31.623 30.300 0.086 0.000 1.085 88 R HN 0.509 nan 8.270 nan 0.000 0.453 89 L N 4.654 125.878 121.223 0.003 0.000 2.334 89 L HA 0.581 4.920 4.340 -0.000 0.000 0.272 89 L C -1.751 175.203 176.870 0.141 0.000 1.020 89 L CA -2.125 52.737 54.840 0.038 0.000 0.812 89 L CB 1.455 43.523 42.059 0.017 0.000 1.264 89 L HN 0.416 nan 8.230 nan 0.000 0.439 90 P HA 0.251 nan 4.420 nan 0.000 0.302 90 P C -1.565 175.894 177.300 0.265 0.000 1.307 90 P CA -0.636 62.595 63.100 0.218 0.000 0.754 90 P CB 1.209 33.053 31.700 0.240 0.000 1.298 91 K N 0.636 121.139 120.400 0.172 0.000 2.652 91 K HA 0.370 4.690 4.320 -0.000 0.000 0.249 91 K C -2.361 174.274 176.600 0.058 0.000 0.986 91 K CA -1.288 55.050 56.287 0.086 0.000 0.867 91 K CB 1.047 33.588 32.500 0.068 0.000 1.201 91 K HN 0.378 nan 8.250 nan 0.000 0.450 92 P HA 0.356 nan 4.420 nan 0.000 0.278 92 P C -0.499 176.782 177.300 -0.032 0.000 1.266 92 P CA -0.560 62.485 63.100 -0.091 0.000 0.807 92 P CB 0.462 32.085 31.700 -0.129 0.000 1.094 93 F N -0.092 119.822 119.950 -0.059 0.000 2.490 93 F HA 0.187 4.714 4.527 -0.000 0.000 0.336 93 F C 1.620 177.246 175.800 -0.289 0.000 1.178 93 F CA 0.041 58.006 58.000 -0.058 0.000 1.301 93 F CB -0.280 38.756 39.000 0.060 0.000 1.175 93 F HN 0.240 nan 8.300 nan 0.000 0.593 94 H N 0.142 119.356 119.070 0.240 0.000 2.754 94 H HA 0.177 4.733 4.556 -0.000 0.000 0.352 94 H C 0.412 175.785 175.328 0.074 0.000 1.213 94 H CA -0.619 55.501 56.048 0.119 0.000 1.244 94 H CB 1.222 31.029 29.762 0.074 0.000 1.843 94 H HN 0.405 nan 8.280 nan 0.000 0.587 95 D N 0.064 120.554 120.400 0.151 0.000 2.158 95 D HA -0.184 4.456 4.640 -0.000 0.000 0.197 95 D C 1.489 177.811 176.300 0.037 0.000 0.995 95 D CA 1.495 55.529 54.000 0.058 0.000 0.846 95 D CB -0.373 40.453 40.800 0.043 0.000 0.941 95 D HN 0.666 nan 8.370 nan 0.000 0.456 96 N N 0.499 119.234 118.700 0.057 0.000 2.334 96 N HA -0.158 4.582 4.740 -0.000 0.000 0.187 96 N C 1.699 177.209 175.510 -0.000 0.000 1.016 96 N CA 0.466 53.529 53.050 0.022 0.000 0.879 96 N CB -0.413 38.084 38.487 0.017 0.000 0.965 96 N HN 0.183 nan 8.380 nan 0.000 0.438 97 L N 0.179 121.399 121.223 -0.005 0.000 2.610 97 L HA 0.074 4.414 4.340 -0.000 0.000 0.232 97 L C 2.095 178.995 176.870 0.050 0.000 1.149 97 L CA 0.371 55.182 54.840 -0.048 0.000 0.872 97 L CB -0.106 41.827 42.059 -0.210 0.000 0.992 97 L HN 0.176 nan 8.230 nan 0.000 0.447 98 K N -0.041 120.359 120.400 -0.001 0.000 2.218 98 K HA -0.217 4.103 4.320 -0.000 0.000 0.205 98 K C 1.400 178.049 176.600 0.081 0.000 1.046 98 K CA 1.287 57.563 56.287 -0.019 0.000 0.933 98 K CB -0.050 32.414 32.500 -0.060 0.000 0.728 98 K HN 0.288 nan 8.250 nan 0.000 0.454 99 D N 0.763 121.194 120.400 0.051 0.000 2.117 99 D HA -0.151 4.488 4.640 -0.000 0.000 0.197 99 D C 1.774 178.122 176.300 0.081 0.000 0.987 99 D CA 0.773 54.801 54.000 0.047 0.000 0.829 99 D CB -0.064 40.734 40.800 -0.002 0.000 0.961 99 D HN 0.046 nan 8.370 nan 0.000 0.460 100 L N -0.075 121.188 121.223 0.066 0.000 2.056 100 L HA -0.176 4.164 4.340 -0.000 0.000 0.207 100 L C 2.004 178.961 176.870 0.144 0.000 1.078 100 L CA 1.501 56.364 54.840 0.038 0.000 0.749 100 L CB -0.664 41.353 42.059 -0.069 0.000 0.901 100 L HN 0.001 nan 8.230 nan 0.000 0.433 101 Y N 0.029 120.347 120.300 0.030 0.000 2.114 101 Y HA -0.204 4.345 4.550 -0.000 0.000 0.284 101 Y C 2.777 178.703 175.900 0.044 0.000 1.143 101 Y CA 1.761 59.892 58.100 0.052 0.000 1.135 101 Y CB -0.570 37.913 38.460 0.038 0.000 0.980 101 Y HN 0.115 nan 8.280 nan 0.000 0.499 102 R N -0.992 119.641 120.500 0.221 0.000 2.091 102 R HA -0.221 4.119 4.340 -0.000 0.000 0.238 102 R C 2.279 178.649 176.300 0.117 0.000 1.136 102 R CA 1.947 58.123 56.100 0.126 0.000 0.959 102 R CB -0.938 29.419 30.300 0.095 0.000 0.856 102 R HN 0.347 nan 8.270 nan 0.000 0.437 103 F N 0.499 120.431 119.950 -0.030 0.000 2.046 103 F HA -0.229 4.298 4.527 -0.000 0.000 0.297 103 F C 1.955 177.731 175.800 -0.040 0.000 1.123 103 F CA 1.528 59.495 58.000 -0.055 0.000 1.199 103 F CB -0.321 38.586 39.000 -0.155 0.000 0.972 103 F HN -0.093 nan 8.300 nan 0.000 0.474 104 F N 0.096 119.827 119.950 -0.366 0.000 2.307 104 F HA -0.201 4.325 4.527 -0.000 0.000 0.301 104 F C 2.270 177.696 175.800 -0.623 0.000 1.076 104 F CA 0.498 57.894 58.000 -1.007 0.000 1.383 104 F CB -0.352 38.128 39.000 -0.866 0.000 1.055 104 F HN 0.075 nan 8.300 nan 0.000 0.526 105 A N -1.055 121.712 122.820 -0.089 0.000 2.238 105 A HA 0.030 4.350 4.320 -0.000 0.000 0.208 105 A C 1.195 178.767 177.584 -0.021 0.000 1.177 105 A CA 0.197 52.207 52.037 -0.044 0.000 0.804 105 A CB -0.456 18.540 19.000 -0.007 0.000 0.823 105 A HN 0.147 nan 8.150 nan 0.000 0.482 106 S N -0.276 115.416 115.700 -0.014 0.000 2.562 106 S HA 0.201 4.671 4.470 -0.000 0.000 0.281 106 S C 0.874 175.464 174.600 -0.016 0.000 1.333 106 S CA -0.156 57.992 58.200 -0.087 0.000 1.052 106 S CB 0.530 63.603 63.200 -0.212 0.000 0.884 106 S HN 0.468 nan 8.310 nan 0.000 0.506 107 K N 3.774 124.138 120.400 -0.060 0.000 2.374 107 K HA 0.199 4.519 4.320 -0.000 0.000 0.196 107 K C 1.157 177.850 176.600 0.155 0.000 1.023 107 K CA 0.144 56.453 56.287 0.036 0.000 1.103 107 K CB 0.093 32.618 32.500 0.043 0.000 0.848 107 K HN 0.690 nan 8.250 nan 0.000 0.528 108 F N 1.247 121.156 119.950 -0.068 0.000 2.234 108 F HA -0.129 4.398 4.527 -0.000 0.000 0.299 108 F C 1.288 177.010 175.800 -0.132 0.000 1.087 108 F CA 0.084 58.038 58.000 -0.076 0.000 1.340 108 F CB 0.370 39.336 39.000 -0.057 0.000 1.031 108 F HN -0.127 nan 8.300 nan 0.000 0.500 109 V N -3.186 116.701 119.914 -0.045 0.000 3.130 109 V HA 0.508 4.628 4.120 -0.000 0.000 0.310 109 V C -0.516 175.333 176.094 -0.408 0.000 1.158 109 V CA -0.744 61.401 62.300 -0.258 0.000 1.029 109 V CB 1.532 33.110 31.823 -0.409 0.000 1.057 109 V HN -0.217 nan 8.190 nan 0.000 0.436 110 T N 2.633 116.921 114.554 -0.444 0.000 2.767 110 T HA 0.629 4.979 4.350 -0.000 0.000 0.284 110 T C -0.764 173.602 174.700 -0.557 0.000 0.973 110 T CA 0.222 62.077 62.100 -0.407 0.000 0.996 110 T CB 0.547 69.184 68.868 -0.384 0.000 0.927 110 T HN 0.478 nan 8.240 nan 0.000 0.456 111 F N 2.822 122.690 119.950 -0.136 0.000 2.404 111 F HA 0.322 4.849 4.527 -0.000 0.000 0.359 111 F C 0.369 176.278 175.800 0.182 0.000 1.134 111 F CA -0.763 57.230 58.000 -0.012 0.000 1.160 111 F CB 0.461 39.362 39.000 -0.164 0.000 1.186 111 F HN 0.188 nan 8.300 nan 0.000 0.526 112 V N 4.085 124.148 119.914 0.249 0.000 2.368 112 V HA 0.624 4.744 4.120 -0.000 0.000 0.266 112 V C 0.560 176.718 176.094 0.107 0.000 1.045 112 V CA -0.465 61.890 62.300 0.092 0.000 0.899 112 V CB 0.553 32.263 31.823 -0.188 0.000 1.006 112 V HN 0.846 nan 8.190 nan 0.000 0.470 113 G N 3.295 112.057 108.800 -0.062 0.000 2.600 113 G HA2 0.690 4.650 3.960 -0.000 0.000 0.303 113 G HA3 0.690 4.650 3.960 -0.000 0.000 0.303 113 G C -1.371 173.376 174.900 -0.255 0.000 1.253 113 G CA -0.660 44.126 45.100 -0.524 0.000 0.974 113 G HN 0.462 nan 8.290 nan 0.000 0.483 114 V N 1.489 121.235 119.914 -0.279 0.000 2.444 114 V HA 0.344 4.464 4.120 -0.000 0.000 0.294 114 V C -0.459 175.544 176.094 -0.152 0.000 1.022 114 V CA -0.576 61.628 62.300 -0.160 0.000 0.850 114 V CB 1.397 33.144 31.823 -0.127 0.000 0.992 114 V HN 0.816 nan 8.190 nan 0.000 0.426 115 Q N 3.407 123.143 119.800 -0.105 0.000 2.453 115 Q HA -0.213 4.127 4.340 -0.000 0.000 0.330 115 Q C 0.494 176.452 176.000 -0.069 0.000 1.417 115 Q CA 1.127 56.886 55.803 -0.073 0.000 0.902 115 Q CB -1.220 27.488 28.738 -0.050 0.000 1.154 115 Q HN 1.000 nan 8.270 nan 0.000 0.395 116 I N -4.110 116.418 120.570 -0.070 0.000 3.928 116 I HA 0.142 4.311 4.170 -0.000 0.000 0.335 116 I C 1.595 177.720 176.117 0.012 0.000 1.325 116 I CA -0.175 61.109 61.300 -0.027 0.000 1.107 116 I CB 0.132 38.126 38.000 -0.010 0.000 1.014 116 I HN 0.071 nan 8.210 nan 0.000 0.400 117 E N 2.026 122.220 120.200 -0.010 0.000 2.058 117 E HA -0.210 4.140 4.350 -0.000 0.000 0.194 117 E C 1.744 178.325 176.600 -0.033 0.000 0.997 117 E CA 1.685 58.076 56.400 -0.014 0.000 0.801 117 E CB 0.200 29.888 29.700 -0.020 0.000 0.746 117 E HN 0.544 nan 8.360 nan 0.000 0.450 118 E N 0.449 120.615 120.200 -0.057 0.000 2.112 118 E HA -0.127 4.223 4.350 -0.000 0.000 0.190 118 E C 1.677 178.206 176.600 -0.118 0.000 0.979 118 E CA 0.632 56.956 56.400 -0.127 0.000 0.814 118 E CB -0.077 29.511 29.700 -0.187 0.000 0.762 118 E HN 0.353 nan 8.360 nan 0.000 0.460 119 D N 1.023 121.428 120.400 0.008 0.000 2.149 119 D HA -0.061 4.579 4.640 -0.000 0.000 0.201 119 D C 2.243 178.667 176.300 0.207 0.000 0.972 119 D CA 0.482 54.605 54.000 0.205 0.000 0.835 119 D CB 0.021 41.039 40.800 0.364 0.000 0.966 119 D HN 0.148 nan 8.370 nan 0.000 0.476 120 L N 1.192 122.475 121.223 0.101 0.000 2.079 120 L HA -0.184 4.155 4.340 -0.000 0.000 0.210 120 L C 1.992 178.880 176.870 0.031 0.000 1.081 120 L CA 1.044 55.916 54.840 0.053 0.000 0.752 120 L CB -0.269 41.807 42.059 0.028 0.000 0.896 120 L HN -0.064 nan 8.230 nan 0.000 0.433 121 D N -0.049 120.351 120.400 0.001 0.000 2.137 121 D HA -0.078 4.562 4.640 -0.000 0.000 0.202 121 D C 2.404 178.683 176.300 -0.034 0.000 0.970 121 D CA 1.017 54.997 54.000 -0.033 0.000 0.837 121 D CB -0.122 40.633 40.800 -0.076 0.000 0.981 121 D HN 0.291 nan 8.370 nan 0.000 0.475 122 L N 0.495 121.668 121.223 -0.084 0.000 2.131 122 L HA -0.110 4.230 4.340 -0.000 0.000 0.210 122 L C 2.579 179.598 176.870 0.248 0.000 1.092 122 L CA 0.559 55.296 54.840 -0.172 0.000 0.759 122 L CB -0.391 41.238 42.059 -0.717 0.000 0.903 122 L HN -0.032 nan 8.230 nan 0.000 0.435 123 L N -0.459 121.033 121.223 0.448 0.000 2.027 123 L HA -0.190 4.150 4.340 -0.000 0.000 0.206 123 L C 2.910 179.909 176.870 0.215 0.000 1.074 123 L CA 1.278 56.395 54.840 0.463 0.000 0.745 123 L CB -0.429 41.743 42.059 0.188 0.000 0.898 123 L HN 0.223 nan 8.230 nan 0.000 0.433 124 R N 0.419 120.978 120.500 0.098 0.000 2.070 124 R HA -0.196 4.143 4.340 -0.000 0.000 0.233 124 R C 2.116 178.452 176.300 0.060 0.000 1.137 124 R CA 1.910 58.041 56.100 0.052 0.000 0.945 124 R CB -0.154 30.153 30.300 0.013 0.000 0.845 124 R HN 0.380 nan 8.270 nan 0.000 0.430 125 E N -0.185 120.033 120.200 0.031 0.000 2.106 125 E HA -0.136 4.214 4.350 -0.000 0.000 0.192 125 E C 1.601 178.196 176.600 -0.008 0.000 0.984 125 E CA 1.273 57.671 56.400 -0.002 0.000 0.806 125 E CB 0.005 29.677 29.700 -0.047 0.000 0.750 125 E HN 0.393 nan 8.360 nan 0.000 0.458 126 N N -0.803 117.900 118.700 0.006 0.000 2.405 126 N HA -0.007 4.733 4.740 -0.000 0.000 0.175 126 N C 1.017 176.328 175.510 -0.333 0.000 1.051 126 N CA 0.794 53.774 53.050 -0.117 0.000 0.899 126 N CB 0.400 38.865 38.487 -0.036 0.000 1.000 126 N HN 0.228 nan 8.380 nan 0.000 0.451 127 H N -2.122 117.035 119.070 0.146 0.000 3.400 127 H HA 0.297 4.853 4.556 -0.000 0.000 0.251 127 H C 0.749 176.245 175.328 0.280 0.000 1.040 127 H CA 0.783 56.931 56.048 0.167 0.000 1.175 127 H CB 0.892 30.750 29.762 0.160 0.000 1.487 127 H HN 0.145 nan 8.280 nan 0.000 0.505 128 G N 1.891 110.861 108.800 0.283 0.000 2.160 128 G HA2 -0.262 3.698 3.960 -0.000 0.000 0.244 128 G HA3 -0.262 3.698 3.960 -0.000 0.000 0.244 128 G C 0.132 175.232 174.900 0.334 0.000 1.022 128 G CA 0.412 45.691 45.100 0.297 0.000 0.741 128 G HN 0.363 nan 8.290 nan 0.000 0.508 129 L N 1.410 122.641 121.223 0.014 0.000 2.352 129 L HA 0.618 4.958 4.340 -0.000 0.000 0.272 129 L C 0.413 177.151 176.870 -0.221 0.000 1.109 129 L CA -0.838 53.774 54.840 -0.380 0.000 0.952 129 L CB 0.701 42.401 42.059 -0.598 0.000 1.314 129 L HN -0.009 nan 8.230 nan 0.000 0.427 130 V N 6.033 125.893 119.914 -0.090 0.000 2.488 130 V HA 0.136 4.255 4.120 -0.000 0.000 0.277 130 V C 0.658 176.647 176.094 -0.174 0.000 1.046 130 V CA 0.056 62.298 62.300 -0.098 0.000 0.986 130 V CB 1.260 33.073 31.823 -0.016 0.000 0.989 130 V HN 0.564 nan 8.190 nan 0.000 0.475 131 I N 6.149 126.568 120.570 -0.251 0.000 2.517 131 I HA 0.293 4.462 4.170 -0.000 0.000 0.289 131 I C 1.598 177.644 176.117 -0.118 0.000 1.149 131 I CA -0.214 60.898 61.300 -0.314 0.000 1.189 131 I CB -0.046 37.604 38.000 -0.583 0.000 1.641 131 I HN 0.605 nan 8.210 nan 0.000 0.560 132 R N 1.309 121.775 120.500 -0.056 0.000 2.198 132 R HA -0.233 4.107 4.340 -0.000 0.000 0.258 132 R C 0.924 177.239 176.300 0.025 0.000 1.173 132 R CA 1.386 57.481 56.100 -0.009 0.000 0.991 132 R CB -0.302 29.999 30.300 0.001 0.000 0.879 132 R HN 0.393 nan 8.270 nan 0.000 0.460 133 N N 0.106 118.849 118.700 0.072 0.000 2.806 133 N HA 0.208 4.948 4.740 -0.000 0.000 0.315 133 N C -1.502 174.108 175.510 0.166 0.000 1.738 133 N CA -0.185 52.927 53.050 0.104 0.000 0.993 133 N CB 0.740 39.282 38.487 0.091 0.000 1.324 133 N HN 0.188 nan 8.380 nan 0.000 0.493 134 A N 0.896 123.784 122.820 0.114 0.000 2.282 134 A HA 0.679 4.998 4.320 -0.000 0.000 0.319 134 A C -0.479 177.185 177.584 0.134 0.000 1.121 134 A CA -0.737 51.393 52.037 0.154 0.000 0.836 134 A CB 0.681 19.731 19.000 0.082 0.000 1.146 134 A HN 0.501 nan 8.150 nan 0.000 0.494 135 I N 1.883 122.557 120.570 0.173 0.000 2.503 135 I HA 0.233 4.403 4.170 -0.000 0.000 0.282 135 I C -0.856 175.338 176.117 0.130 0.000 1.059 135 I CA -0.658 60.719 61.300 0.129 0.000 1.081 135 I CB 1.171 39.234 38.000 0.106 0.000 1.210 135 I HN 0.759 nan 8.210 nan 0.000 0.450 136 N N 5.988 124.740 118.700 0.087 0.000 2.438 136 N HA -0.015 4.724 4.740 -0.000 0.000 0.267 136 N C 0.623 176.155 175.510 0.038 0.000 1.222 136 N CA 0.343 53.415 53.050 0.038 0.000 0.930 136 N CB 1.498 39.987 38.487 0.004 0.000 1.083 136 N HN 0.560 nan 8.380 nan 0.000 0.476 137 V N 4.464 124.398 119.914 0.033 0.000 2.667 137 V HA -0.012 4.107 4.120 -0.000 0.000 0.252 137 V C 1.916 178.024 176.094 0.023 0.000 1.065 137 V CA 2.125 64.472 62.300 0.078 0.000 1.083 137 V CB -1.070 30.830 31.823 0.128 0.000 0.692 137 V HN 0.845 nan 8.190 nan 0.000 0.468 138 G N 0.187 108.964 108.800 -0.038 0.000 2.764 138 G HA2 -0.480 3.479 3.960 -0.000 0.000 0.219 138 G HA3 -0.480 3.479 3.960 -0.000 0.000 0.219 138 G C 1.559 176.393 174.900 -0.110 0.000 1.259 138 G CA 1.563 46.608 45.100 -0.093 0.000 0.793 138 G HN 0.530 nan 8.290 nan 0.000 0.633 139 K N -0.231 120.092 120.400 -0.129 0.000 2.077 139 K HA -0.190 4.129 4.320 -0.000 0.000 0.213 139 K C 2.529 179.086 176.600 -0.072 0.000 1.051 139 K CA 1.785 57.995 56.287 -0.129 0.000 0.929 139 K CB -0.377 32.063 32.500 -0.100 0.000 0.715 139 K HN 0.250 nan 8.250 nan 0.000 0.451 140 L N 0.920 122.125 121.223 -0.029 0.000 2.021 140 L HA -0.237 4.103 4.340 -0.000 0.000 0.215 140 L C 2.214 179.061 176.870 -0.038 0.000 1.074 140 L CA 2.302 57.133 54.840 -0.015 0.000 0.760 140 L CB -0.876 41.200 42.059 0.029 0.000 0.889 140 L HN 0.317 nan 8.230 nan 0.000 0.433 141 A N -0.463 122.332 122.820 -0.043 0.000 1.841 141 A HA -0.203 4.117 4.320 -0.000 0.000 0.216 141 A C 2.497 180.050 177.584 -0.051 0.000 1.199 141 A CA 2.572 54.578 52.037 -0.052 0.000 0.621 141 A CB -1.525 17.440 19.000 -0.058 0.000 0.835 141 A HN 0.626 nan 8.150 nan 0.000 0.445 142 A N -0.448 122.333 122.820 -0.065 0.000 1.903 142 A HA -0.284 4.036 4.320 -0.000 0.000 0.219 142 A C 1.954 179.520 177.584 -0.029 0.000 1.191 142 A CA 2.130 54.138 52.037 -0.049 0.000 0.638 142 A CB -0.723 18.229 19.000 -0.081 0.000 0.823 142 A HN 0.704 nan 8.150 nan 0.000 0.451 143 E N -0.632 119.547 120.200 -0.035 0.000 2.028 143 E HA -0.029 4.321 4.350 -0.000 0.000 0.191 143 E C 2.467 179.053 176.600 -0.024 0.000 0.988 143 E CA 0.816 57.202 56.400 -0.023 0.000 0.799 143 E CB -0.326 29.360 29.700 -0.023 0.000 0.755 143 E HN 0.613 nan 8.360 nan 0.000 0.447 144 A N 1.888 124.687 122.820 -0.034 0.000 1.851 144 A HA -0.182 4.137 4.320 -0.000 0.000 0.216 144 A C 2.081 179.647 177.584 -0.031 0.000 1.195 144 A CA 1.348 53.360 52.037 -0.041 0.000 0.622 144 A CB -0.393 18.570 19.000 -0.062 0.000 0.831 144 A HN 0.025 nan 8.150 nan 0.000 0.444 145 R N -0.884 119.601 120.500 -0.026 0.000 2.316 145 R HA 0.048 4.388 4.340 -0.000 0.000 0.202 145 R C 1.280 177.580 176.300 0.001 0.000 1.029 145 R CA 0.710 56.803 56.100 -0.011 0.000 1.018 145 R CB -1.148 29.150 30.300 -0.003 0.000 0.888 145 R HN 0.982 nan 8.270 nan 0.000 0.471 146 G N 1.555 110.354 108.800 -0.002 0.000 2.246 146 G HA2 -0.250 3.709 3.960 -0.000 0.000 0.273 146 G HA3 -0.250 3.709 3.960 -0.000 0.000 0.273 146 G C -0.307 174.604 174.900 0.019 0.000 1.055 146 G CA 0.798 45.902 45.100 0.007 0.000 0.851 146 G HN 0.270 nan 8.290 nan 0.000 0.500 147 T N 0.471 115.037 114.554 0.020 0.000 2.892 147 T HA 0.479 4.828 4.350 -0.000 0.000 0.311 147 T C 1.683 176.409 174.700 0.043 0.000 1.033 147 T CA -0.593 61.529 62.100 0.036 0.000 0.991 147 T CB 1.440 70.329 68.868 0.036 0.000 0.981 147 T HN 0.155 nan 8.240 nan 0.000 0.457 148 L N 2.214 123.478 121.223 0.068 0.000 2.129 148 L HA -0.087 4.253 4.340 -0.000 0.000 0.212 148 L C 2.544 179.527 176.870 0.188 0.000 1.087 148 L CA 0.952 55.861 54.840 0.116 0.000 0.757 148 L CB -0.480 41.655 42.059 0.126 0.000 0.896 148 L HN 0.461 nan 8.230 nan 0.000 0.434 149 V N 0.340 120.348 119.914 0.157 0.000 3.217 149 V HA -0.130 3.990 4.120 -0.000 0.000 0.264 149 V C 2.219 178.385 176.094 0.119 0.000 1.135 149 V CA 0.852 63.278 62.300 0.209 0.000 1.142 149 V CB -0.066 31.838 31.823 0.134 0.000 0.754 149 V HN 0.319 nan 8.190 nan 0.000 0.484 150 L N -0.157 121.076 121.223 0.016 0.000 2.042 150 L HA -0.193 4.146 4.340 -0.000 0.000 0.210 150 L C 2.429 179.211 176.870 -0.147 0.000 1.076 150 L CA 2.244 57.051 54.840 -0.055 0.000 0.749 150 L CB -0.773 41.248 42.059 -0.062 0.000 0.893 150 L HN 0.398 nan 8.230 nan 0.000 0.432 151 E N 0.174 120.190 120.200 -0.308 0.000 2.515 151 E HA -0.154 4.196 4.350 -0.000 0.000 0.201 151 E C 0.078 176.238 176.600 -0.732 0.000 1.071 151 E CA 0.452 56.517 56.400 -0.558 0.000 0.880 151 E CB 0.199 29.413 29.700 -0.810 0.000 0.828 151 E HN 0.395 nan 8.360 nan 0.000 0.540 152 F N 0.722 120.661 119.950 -0.019 0.000 2.831 152 F HA 0.391 4.918 4.527 -0.000 0.000 0.355 152 F C -0.366 175.420 175.800 -0.024 0.000 1.341 152 F CA -0.298 57.690 58.000 -0.020 0.000 1.201 152 F CB 0.468 39.459 39.000 -0.014 0.000 1.058 152 F HN -0.162 nan 8.300 nan 0.000 0.514 153 L N -0.856 120.410 121.223 0.071 0.000 2.409 153 L HA 0.775 5.115 4.340 -0.000 0.000 0.255 153 L C 0.690 177.557 176.870 -0.005 0.000 1.027 153 L CA -1.282 53.577 54.840 0.031 0.000 0.834 153 L CB 1.924 43.984 42.059 0.002 0.000 1.426 153 L HN 0.231 nan 8.230 nan 0.000 0.411 154 G N -0.514 108.276 108.800 -0.017 0.000 2.588 154 G HA2 0.278 4.237 3.960 -0.000 0.000 0.278 154 G HA3 0.278 4.237 3.960 -0.000 0.000 0.278 154 G C 0.711 175.581 174.900 -0.051 0.000 1.307 154 G CA 0.072 45.149 45.100 -0.038 0.000 1.016 154 G HN 0.652 nan 8.290 nan 0.000 0.503 155 T N -0.346 114.171 114.554 -0.062 0.000 2.833 155 T HA -0.131 4.219 4.350 -0.000 0.000 0.269 155 T C 2.363 177.034 174.700 -0.048 0.000 1.054 155 T CA 1.162 63.227 62.100 -0.058 0.000 1.135 155 T CB -0.076 68.757 68.868 -0.058 0.000 0.869 155 T HN 0.398 nan 8.240 nan 0.000 0.466 156 R N 1.257 121.729 120.500 -0.047 0.000 2.055 156 R HA 0.006 4.345 4.340 -0.000 0.000 0.226 156 R C 2.264 178.543 176.300 -0.036 0.000 1.135 156 R CA 1.524 57.602 56.100 -0.036 0.000 0.959 156 R CB -0.548 29.728 30.300 -0.040 0.000 0.854 156 R HN 0.251 nan 8.270 nan 0.000 0.431 157 E N 0.957 121.134 120.200 -0.039 0.000 2.153 157 E HA -0.157 4.193 4.350 -0.000 0.000 0.194 157 E C 1.913 178.477 176.600 -0.059 0.000 0.988 157 E CA 0.933 57.319 56.400 -0.022 0.000 0.811 157 E CB -0.414 29.275 29.700 -0.019 0.000 0.746 157 E HN 0.249 nan 8.360 nan 0.000 0.466 158 L N -0.024 121.155 121.223 -0.073 0.000 2.046 158 L HA -0.017 4.323 4.340 -0.000 0.000 0.208 158 L C 2.095 178.874 176.870 -0.152 0.000 1.077 158 L CA 2.203 56.980 54.840 -0.106 0.000 0.747 158 L CB -0.997 41.014 42.059 -0.081 0.000 0.896 158 L HN 0.137 nan 8.230 nan 0.000 0.432 159 A N -1.026 121.724 122.820 -0.117 0.000 1.877 159 A HA -0.308 4.011 4.320 -0.000 0.000 0.216 159 A C 2.311 179.764 177.584 -0.217 0.000 1.186 159 A CA 1.793 53.750 52.037 -0.133 0.000 0.620 159 A CB -1.185 17.771 19.000 -0.073 0.000 0.822 159 A HN 0.752 nan 8.150 nan 0.000 0.443 160 H N -0.096 118.793 119.070 -0.302 0.000 2.319 160 H HA -0.101 4.455 4.556 -0.000 0.000 0.297 160 H C 1.970 176.679 175.328 -1.032 0.000 1.097 160 H CA 2.181 57.951 56.048 -0.462 0.000 1.285 160 H CB -0.037 29.522 29.762 -0.339 0.000 1.368 160 H HN 0.264 nan 8.280 nan 0.000 0.495 161 R N -0.118 119.782 120.500 -1.001 0.000 2.236 161 R HA 0.030 4.370 4.340 -0.000 0.000 0.208 161 R C 2.016 177.855 176.300 -0.770 0.000 1.036 161 R CA 0.831 56.236 56.100 -1.159 0.000 1.001 161 R CB -0.074 29.939 30.300 -0.478 0.000 0.896 161 R HN 0.356 nan 8.270 nan 0.000 0.464 162 V N -0.027 119.570 119.914 -0.529 0.000 2.788 162 V HA 0.043 4.163 4.120 -0.000 0.000 0.241 162 V C 1.876 177.903 176.094 -0.112 0.000 1.083 162 V CA 0.860 63.030 62.300 -0.217 0.000 1.103 162 V CB 0.114 31.852 31.823 -0.142 0.000 0.800 162 V HN 0.095 nan 8.190 nan 0.000 0.476 163 L N -2.645 118.464 121.223 -0.190 0.000 2.672 163 L HA 0.224 4.564 4.340 -0.000 0.000 0.236 163 L C 0.607 177.568 176.870 0.152 0.000 1.092 163 L CA 0.046 54.883 54.840 -0.005 0.000 0.887 163 L CB 0.002 42.020 42.059 -0.068 0.000 1.168 163 L HN 0.369 nan 8.230 nan 0.000 0.502 164 W N 1.215 122.476 121.300 -0.065 0.000 5.950 164 W HA -0.273 4.387 4.660 -0.000 0.000 0.383 164 W C 1.339 177.886 176.519 0.047 0.000 1.418 164 W CA 0.475 57.800 57.345 -0.033 0.000 0.994 164 W CB -2.225 27.193 29.460 -0.071 0.000 2.552 164 W HN 0.319 nan 8.180 nan 0.000 1.551 165 S N -1.215 114.600 115.700 0.192 0.000 2.646 165 S HA 0.291 4.761 4.470 -0.000 0.000 0.273 165 S C 0.239 174.951 174.600 0.187 0.000 1.168 165 S CA -0.534 57.775 58.200 0.181 0.000 1.013 165 S CB 1.409 64.701 63.200 0.153 0.000 1.098 165 S HN 0.178 nan 8.310 nan 0.000 0.544 166 D N 0.213 120.715 120.400 0.170 0.000 2.316 166 D HA 0.222 4.862 4.640 -0.000 0.000 0.245 166 D C -0.091 176.287 176.300 0.131 0.000 1.171 166 D CA -0.211 53.874 54.000 0.142 0.000 0.856 166 D CB 0.453 41.324 40.800 0.118 0.000 1.090 166 D HN 0.539 nan 8.370 nan 0.000 0.476 167 L N 3.591 124.876 121.223 0.103 0.000 2.818 167 L HA 0.261 4.600 4.340 -0.000 0.000 0.243 167 L C 2.207 179.110 176.870 0.055 0.000 1.185 167 L CA -0.442 54.444 54.840 0.077 0.000 0.988 167 L CB 0.676 42.763 42.059 0.045 0.000 1.292 167 L HN 0.463 nan 8.230 nan 0.000 0.519 168 G N 0.419 109.255 108.800 0.059 0.000 2.514 168 G HA2 -0.370 3.589 3.960 -0.000 0.000 0.217 168 G HA3 -0.370 3.589 3.960 -0.000 0.000 0.217 168 G C 1.403 176.330 174.900 0.044 0.000 1.198 168 G CA 0.921 46.049 45.100 0.046 0.000 0.780 168 G HN 0.350 nan 8.290 nan 0.000 0.565 169 Q N -0.274 119.555 119.800 0.048 0.000 2.170 169 Q HA -0.007 4.332 4.340 -0.000 0.000 0.203 169 Q C 2.300 178.330 176.000 0.049 0.000 0.976 169 Q CA 1.104 56.934 55.803 0.045 0.000 0.858 169 Q CB -0.405 28.358 28.738 0.041 0.000 0.907 169 Q HN 0.423 nan 8.270 nan 0.000 0.433 170 L N 0.237 121.492 121.223 0.053 0.000 2.005 170 L HA -0.110 4.230 4.340 -0.000 0.000 0.207 170 L C 1.541 178.440 176.870 0.048 0.000 1.072 170 L CA 2.134 57.007 54.840 0.055 0.000 0.744 170 L CB -0.813 41.278 42.059 0.054 0.000 0.895 170 L HN 0.171 nan 8.230 nan 0.000 0.433 171 D N -0.736 119.682 120.400 0.031 0.000 2.182 171 D HA -0.172 4.468 4.640 -0.000 0.000 0.201 171 D C 2.354 178.679 176.300 0.041 0.000 0.986 171 D CA 1.500 55.513 54.000 0.021 0.000 0.847 171 D CB -0.038 40.763 40.800 0.000 0.000 0.942 171 D HN 0.589 nan 8.370 nan 0.000 0.467 172 S N 0.599 116.327 115.700 0.046 0.000 2.345 172 S HA -0.127 4.343 4.470 -0.000 0.000 0.220 172 S C 2.293 176.938 174.600 0.076 0.000 1.031 172 S CA 0.626 58.857 58.200 0.052 0.000 0.996 172 S CB -0.757 62.469 63.200 0.043 0.000 0.882 172 S HN 0.239 nan 8.310 nan 0.000 0.445 173 I N 2.278 122.903 120.570 0.091 0.000 2.264 173 I HA -0.172 3.998 4.170 -0.000 0.000 0.248 173 I C 2.789 179.054 176.117 0.247 0.000 1.111 173 I CA 1.699 63.080 61.300 0.136 0.000 1.382 173 I CB -0.435 37.649 38.000 0.139 0.000 1.060 173 I HN 0.453 nan 8.210 nan 0.000 0.418 174 E N 0.845 121.173 120.200 0.214 0.000 2.158 174 E HA -0.114 4.236 4.350 -0.000 0.000 0.191 174 E C 2.380 179.088 176.600 0.180 0.000 0.982 174 E CA 0.975 57.509 56.400 0.224 0.000 0.823 174 E CB -0.144 29.572 29.700 0.028 0.000 0.766 174 E HN 0.496 nan 8.360 nan 0.000 0.468 175 A N 2.272 125.161 122.820 0.116 0.000 1.940 175 A HA -0.203 4.116 4.320 -0.000 0.000 0.219 175 A C 1.599 179.252 177.584 0.115 0.000 1.176 175 A CA 1.650 53.740 52.037 0.087 0.000 0.631 175 A CB -0.312 18.723 19.000 0.057 0.000 0.814 175 A HN 0.137 nan 8.150 nan 0.000 0.446 176 K N -1.183 119.298 120.400 0.135 0.000 3.174 176 K HA 0.174 4.494 4.320 -0.000 0.000 0.207 176 K C 0.512 177.203 176.600 0.153 0.000 1.190 176 K CA -0.641 55.716 56.287 0.116 0.000 1.054 176 K CB -0.363 32.174 32.500 0.061 0.000 1.154 176 K HN 0.497 nan 8.250 nan 0.000 0.495 177 W N 2.698 124.001 121.300 0.004 0.000 2.335 177 W HA -0.222 4.437 4.660 -0.000 0.000 0.311 177 W C 1.232 177.752 176.519 0.002 0.000 1.213 177 W CA 2.260 59.608 57.345 0.004 0.000 1.274 177 W CB 0.361 29.830 29.460 0.014 0.000 1.148 177 W HN 0.650 nan 8.180 nan 0.000 0.498 178 E N 0.896 121.154 120.200 0.097 0.000 2.472 178 E HA -0.190 4.160 4.350 -0.000 0.000 0.200 178 E C 1.090 177.635 176.600 -0.091 0.000 1.046 178 E CA 1.174 57.565 56.400 -0.016 0.000 0.871 178 E CB -0.525 29.213 29.700 0.063 0.000 0.806 178 E HN 0.330 nan 8.360 nan 0.000 0.533 179 K N 0.149 120.496 120.400 -0.089 0.000 2.374 179 K HA 0.336 4.656 4.320 -0.000 0.000 0.202 179 K C 0.256 176.775 176.600 -0.136 0.000 1.040 179 K CA 0.237 56.470 56.287 -0.090 0.000 1.085 179 K CB 1.171 33.648 32.500 -0.038 0.000 0.873 179 K HN 0.087 nan 8.250 nan 0.000 0.539 180 A N 1.540 124.224 122.820 -0.226 0.000 2.440 180 A HA 0.459 4.779 4.320 -0.000 0.000 0.251 180 A C 0.693 178.105 177.584 -0.286 0.000 1.089 180 A CA -0.127 51.754 52.037 -0.260 0.000 0.779 180 A CB 0.213 18.988 19.000 -0.375 0.000 1.022 180 A HN 0.268 nan 8.150 nan 0.000 0.492 181 G N 1.985 110.670 108.800 -0.193 0.000 2.716 181 G HA2 0.369 4.329 3.960 -0.000 0.000 0.251 181 G HA3 0.369 4.329 3.960 -0.000 0.000 0.251 181 G C -1.433 173.340 174.900 -0.212 0.000 1.224 181 G CA -0.569 44.431 45.100 -0.166 0.000 0.891 181 G HN 0.484 nan 8.290 nan 0.000 0.561 182 P HA -0.077 nan 4.420 nan 0.000 0.216 182 P C 1.448 178.650 177.300 -0.163 0.000 1.153 182 P CA 1.344 64.329 63.100 -0.191 0.000 0.848 182 P CB 0.226 31.841 31.700 -0.141 0.000 0.787 183 E N -0.051 120.102 120.200 -0.078 0.000 2.274 183 E HA -0.168 4.181 4.350 -0.000 0.000 0.194 183 E C 1.713 178.304 176.600 -0.016 0.000 0.996 183 E CA 0.674 57.089 56.400 0.025 0.000 0.840 183 E CB -0.147 29.616 29.700 0.105 0.000 0.772 183 E HN 0.285 nan 8.360 nan 0.000 0.491 184 E N 0.128 120.274 120.200 -0.090 0.000 2.152 184 E HA -0.167 4.183 4.350 -0.000 0.000 0.192 184 E C 2.130 178.625 176.600 -0.174 0.000 0.983 184 E CA 0.774 57.104 56.400 -0.116 0.000 0.818 184 E CB 0.090 29.717 29.700 -0.120 0.000 0.758 184 E HN 0.352 nan 8.360 nan 0.000 0.467 185 Q N 0.327 119.956 119.800 -0.285 0.000 2.083 185 Q HA -0.136 4.204 4.340 -0.000 0.000 0.198 185 Q C 2.363 178.295 176.000 -0.113 0.000 0.969 185 Q CA 0.794 56.415 55.803 -0.305 0.000 0.838 185 Q CB -0.108 28.301 28.738 -0.548 0.000 0.900 185 Q HN 0.188 nan 8.270 nan 0.000 0.436 186 L N 1.223 122.309 121.223 -0.228 0.000 1.994 186 L HA -0.206 4.134 4.340 -0.000 0.000 0.208 186 L C 2.147 178.808 176.870 -0.348 0.000 1.071 186 L CA 2.151 56.847 54.840 -0.241 0.000 0.745 186 L CB -0.836 41.150 42.059 -0.121 0.000 0.892 186 L HN 0.217 nan 8.230 nan 0.000 0.431 187 E N -0.341 119.476 120.200 -0.638 0.000 2.097 187 E HA -0.289 4.061 4.350 -0.000 0.000 0.196 187 E C 2.034 178.414 176.600 -0.367 0.000 1.000 187 E CA 1.500 57.297 56.400 -1.005 0.000 0.804 187 E CB -0.250 28.973 29.700 -0.796 0.000 0.740 187 E HN 0.678 nan 8.360 nan 0.000 0.454 188 A N 1.053 123.816 122.820 -0.096 0.000 1.902 188 A HA -0.089 4.231 4.320 -0.000 0.000 0.217 188 A C 2.400 180.041 177.584 0.094 0.000 1.181 188 A CA 1.811 53.898 52.037 0.084 0.000 0.623 188 A CB -0.752 18.461 19.000 0.355 0.000 0.818 188 A HN 0.436 nan 8.150 nan 0.000 0.443 189 A N -0.194 122.697 122.820 0.119 0.000 1.933 189 A HA 0.184 4.504 4.320 -0.000 0.000 0.218 189 A C 2.469 180.153 177.584 0.167 0.000 1.175 189 A CA 2.017 54.176 52.037 0.203 0.000 0.628 189 A CB -0.932 18.235 19.000 0.280 0.000 0.814 189 A HN 0.964 nan 8.150 nan 0.000 0.444 190 A N 0.258 123.110 122.820 0.054 0.000 1.835 190 A HA -0.088 4.232 4.320 -0.000 0.000 0.215 190 A C 2.074 179.752 177.584 0.158 0.000 1.199 190 A CA 1.538 53.631 52.037 0.094 0.000 0.615 190 A CB -0.781 18.185 19.000 -0.056 0.000 0.838 190 A HN 0.458 nan 8.150 nan 0.000 0.444 191 I N -0.046 120.580 120.570 0.093 0.000 2.248 191 I HA -0.318 3.852 4.170 -0.000 0.000 0.248 191 I C 2.523 178.785 176.117 0.241 0.000 1.107 191 I CA 1.797 63.218 61.300 0.201 0.000 1.373 191 I CB -0.433 37.643 38.000 0.126 0.000 1.055 191 I HN 0.461 nan 8.210 nan 0.000 0.418 192 E N 0.563 120.859 120.200 0.159 0.000 2.072 192 E HA -0.131 4.219 4.350 -0.000 0.000 0.190 192 E C 2.384 179.068 176.600 0.141 0.000 0.982 192 E CA 1.150 57.623 56.400 0.121 0.000 0.803 192 E CB -0.366 29.384 29.700 0.084 0.000 0.755 192 E HN 0.609 nan 8.360 nan 0.000 0.453 193 G N 0.870 109.785 108.800 0.190 0.000 2.446 193 G HA2 -0.283 3.677 3.960 -0.000 0.000 0.217 193 G HA3 -0.283 3.677 3.960 -0.000 0.000 0.217 193 G C 1.251 176.281 174.900 0.217 0.000 1.168 193 G CA 0.766 45.987 45.100 0.202 0.000 0.771 193 G HN 0.344 nan 8.290 nan 0.000 0.551 194 W N 1.175 122.529 121.300 0.089 0.000 2.388 194 W HA 0.103 4.763 4.660 -0.000 0.000 0.294 194 W C 2.316 178.876 176.519 0.068 0.000 1.212 194 W CA 0.902 58.294 57.345 0.080 0.000 1.271 194 W CB -0.303 29.200 29.460 0.072 0.000 1.126 194 W HN 0.122 nan 8.180 nan 0.000 0.535 195 L N 0.181 121.416 121.223 0.019 0.000 2.042 195 L HA -0.280 4.060 4.340 -0.000 0.000 0.210 195 L C 2.237 178.997 176.870 -0.182 0.000 1.076 195 L CA 0.969 55.698 54.840 -0.184 0.000 0.749 195 L CB -0.807 41.246 42.059 -0.011 0.000 0.893 195 L HN -0.003 nan 8.230 nan 0.000 0.432 196 I N -1.135 119.395 120.570 -0.065 0.000 2.584 196 I HA -0.130 4.040 4.170 -0.000 0.000 0.255 196 I C 2.440 178.562 176.117 0.007 0.000 1.145 196 I CA 0.929 62.213 61.300 -0.026 0.000 1.462 196 I CB -0.728 37.274 38.000 0.004 0.000 1.102 196 I HN 0.022 nan 8.210 nan 0.000 0.433 197 V N 1.475 121.380 119.914 -0.015 0.000 2.594 197 V HA -0.236 3.883 4.120 -0.000 0.000 0.253 197 V C 2.035 178.121 176.094 -0.012 0.000 1.069 197 V CA 1.599 63.916 62.300 0.028 0.000 1.082 197 V CB -0.914 30.934 31.823 0.042 0.000 0.680 197 V HN 0.408 nan 8.190 nan 0.000 0.469 198 N N -0.395 118.180 118.700 -0.208 0.000 2.220 198 N HA -0.070 4.670 4.740 -0.000 0.000 0.182 198 N C 1.724 177.162 175.510 -0.119 0.000 1.023 198 N CA 0.996 53.898 53.050 -0.247 0.000 0.856 198 N CB -0.309 37.861 38.487 -0.529 0.000 0.997 198 N HN 0.202 nan 8.380 nan 0.000 0.429 199 V N 0.990 120.841 119.914 -0.106 0.000 2.278 199 V HA -0.279 3.841 4.120 -0.000 0.000 0.251 199 V C 1.949 178.048 176.094 0.009 0.000 1.062 199 V CA 1.673 63.940 62.300 -0.054 0.000 1.038 199 V CB -0.580 31.220 31.823 -0.038 0.000 0.646 199 V HN 0.574 nan 8.190 nan 0.000 0.447 200 W N 1.391 122.641 121.300 -0.083 0.000 2.354 200 W HA -0.200 4.460 4.660 -0.000 0.000 0.315 200 W C 2.126 178.615 176.519 -0.050 0.000 1.206 200 W CA 2.075 59.388 57.345 -0.054 0.000 1.290 200 W CB -0.505 28.935 29.460 -0.034 0.000 1.152 200 W HN 0.360 nan 8.180 nan 0.000 0.489 201 D N 0.168 120.588 120.400 0.033 0.000 2.149 201 D HA -0.251 4.389 4.640 -0.000 0.000 0.198 201 D C 2.113 178.299 176.300 -0.190 0.000 0.990 201 D CA 1.665 55.616 54.000 -0.081 0.000 0.839 201 D CB -0.796 40.035 40.800 0.052 0.000 0.948 201 D HN 0.371 nan 8.370 nan 0.000 0.460 202 Q N -0.479 119.233 119.800 -0.147 0.000 2.230 202 Q HA 0.004 4.344 4.340 -0.000 0.000 0.202 202 Q C 2.124 178.007 176.000 -0.195 0.000 0.963 202 Q CA 0.443 56.163 55.803 -0.138 0.000 0.866 202 Q CB 0.169 28.850 28.738 -0.094 0.000 0.931 202 Q HN 0.325 nan 8.270 nan 0.000 0.452 203 L N -0.455 120.599 121.223 -0.282 0.000 2.168 203 L HA -0.063 4.277 4.340 -0.000 0.000 0.203 203 L C 2.364 178.966 176.870 -0.447 0.000 1.078 203 L CA 0.910 55.560 54.840 -0.316 0.000 0.780 203 L CB -0.259 41.637 42.059 -0.272 0.000 0.939 203 L HN 0.175 nan 8.230 nan 0.000 0.451 204 S N -1.281 113.960 115.700 -0.765 0.000 2.469 204 S HA -0.136 4.334 4.470 -0.000 0.000 0.238 204 S C 1.109 175.497 174.600 -0.354 0.000 0.998 204 S CA 0.993 58.769 58.200 -0.706 0.000 0.957 204 S CB -0.279 62.314 63.200 -1.012 0.000 0.764 204 S HN 0.393 nan 8.310 nan 0.000 0.514 205 D N 1.657 121.890 120.400 -0.278 0.000 2.369 205 D HA 0.135 4.774 4.640 -0.000 0.000 0.211 205 D C 0.747 176.973 176.300 -0.123 0.000 1.077 205 D CA 0.137 54.039 54.000 -0.164 0.000 0.842 205 D CB 0.276 41.000 40.800 -0.128 0.000 0.947 205 D HN 0.822 nan 8.370 nan 0.000 0.509 206 E N 0.000 120.120 120.200 -0.133 0.000 2.725 206 E HA 0.000 4.350 4.350 -0.000 0.000 0.291 206 E CA 0.000 56.344 56.400 -0.094 0.000 0.976 206 E CB 0.000 29.648 29.700 -0.086 0.000 0.812 206 E HN 0.000 nan 8.360 nan 0.000 0.440