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 1dl3_1_A DATA FIRST_RESID 1 DATA SEQUENCE MVRVKICGIT NLEDALFSVE SGADYVGFVF YPKSKRYISP EDARRISVEL DATA SEQUENCE PXXVERVGVF VNEEPEKILD VASYVQLNAV QLHGEEPIEL CRKIAERILV DATA SEQUENCE WKAVGVSNER DMERALNYRE FPILLDTXXX XXXXXXXXXD WSLILPYRDR DATA SEQUENCE FRYLVLSGGL NPENVRSAID VVRPFAVDVS SGVEAFPGKK DHDSIKMFIK DATA SEQUENCE NAKGL 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 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.241 176.300 -0.099 0.000 1.140 1 M CA 0.000 55.262 55.300 -0.063 0.000 0.988 1 M CB 0.000 32.569 32.600 -0.051 0.000 1.302 2 V N 4.761 124.603 119.914 -0.120 0.000 2.577 2 V HA 0.690 4.810 4.120 0.001 0.000 0.303 2 V C -0.718 175.284 176.094 -0.155 0.000 1.042 2 V CA -0.454 61.756 62.300 -0.149 0.000 0.872 2 V CB 2.284 34.039 31.823 -0.112 0.000 0.998 2 V HN 0.908 nan 8.190 nan 0.000 0.423 3 R N 3.534 123.905 120.500 -0.214 0.000 2.531 3 R HA 0.728 5.069 4.340 0.001 0.000 0.273 3 R C -0.891 175.431 176.300 0.036 0.000 1.070 3 R CA -0.165 55.871 56.100 -0.107 0.000 1.112 3 R CB 1.739 31.978 30.300 -0.101 0.000 1.049 3 R HN 0.603 nan 8.270 nan 0.000 0.508 4 V N 2.076 122.054 119.914 0.106 0.000 2.495 4 V HA 0.402 4.522 4.120 0.001 0.000 0.298 4 V C -0.470 175.775 176.094 0.252 0.000 1.031 4 V CA -0.791 61.620 62.300 0.184 0.000 0.871 4 V CB 1.739 33.671 31.823 0.181 0.000 0.988 4 V HN 0.600 nan 8.190 nan 0.000 0.432 5 K N 4.757 125.302 120.400 0.241 0.000 2.323 5 K HA 0.578 4.899 4.320 0.001 0.000 0.259 5 K C -1.391 175.236 176.600 0.046 0.000 0.947 5 K CA -0.684 55.735 56.287 0.220 0.000 0.819 5 K CB 1.337 33.982 32.500 0.241 0.000 1.109 5 K HN 0.497 nan 8.250 nan 0.000 0.429 6 I N 4.698 125.256 120.570 -0.020 0.000 2.307 6 I HA 0.179 4.350 4.170 0.001 0.000 0.289 6 I C 0.172 176.201 176.117 -0.146 0.000 1.021 6 I CA -0.645 60.587 61.300 -0.114 0.000 1.224 6 I CB 0.609 38.540 38.000 -0.114 0.000 1.376 6 I HN 0.690 nan 8.210 nan 0.000 0.470 7 C N 4.202 123.415 119.300 -0.144 0.000 2.358 7 C HA 0.713 5.174 4.460 0.001 0.000 0.354 7 C C 1.263 176.161 174.990 -0.152 0.000 1.183 7 C CA 0.767 59.692 59.018 -0.155 0.000 2.150 7 C CB 0.900 28.582 27.740 -0.097 0.000 2.361 7 C HN 1.071 nan 8.230 nan 0.000 0.535 8 G N 3.813 112.516 108.800 -0.162 0.000 2.212 8 G HA2 -0.164 3.797 3.960 0.001 0.000 0.255 8 G HA3 -0.164 3.797 3.960 0.001 0.000 0.255 8 G C -0.204 174.637 174.900 -0.098 0.000 1.062 8 G CA -0.210 44.819 45.100 -0.118 0.000 0.815 8 G HN 0.593 nan 8.290 nan 0.000 0.497 9 I N 1.297 121.801 120.570 -0.110 0.000 2.441 9 I HA 0.322 4.493 4.170 0.001 0.000 0.287 9 I C 1.703 177.868 176.117 0.080 0.000 1.049 9 I CA 1.035 62.318 61.300 -0.029 0.000 1.381 9 I CB 1.090 39.048 38.000 -0.070 0.000 1.409 9 I HN 0.387 nan 8.210 nan 0.000 0.523 10 T N 1.673 116.250 114.554 0.038 0.000 2.975 10 T HA 0.183 4.534 4.350 0.001 0.000 0.261 10 T C 0.183 174.894 174.700 0.019 0.000 0.984 10 T CA -0.356 61.754 62.100 0.016 0.000 0.911 10 T CB -0.083 68.777 68.868 -0.013 0.000 1.127 10 T HN 0.639 nan 8.240 nan 0.000 0.514 11 N N -0.269 118.455 118.700 0.040 0.000 2.284 11 N HA 0.536 5.276 4.740 0.001 0.000 0.289 11 N C 0.312 175.859 175.510 0.062 0.000 1.179 11 N CA -1.043 52.029 53.050 0.037 0.000 0.774 11 N CB 1.446 39.948 38.487 0.025 0.000 1.548 11 N HN -0.098 nan 8.380 nan 0.000 0.473 12 L N 0.604 121.858 121.223 0.052 0.000 2.012 12 L HA -0.113 4.227 4.340 0.001 0.000 0.210 12 L C 1.908 178.825 176.870 0.077 0.000 1.073 12 L CA 1.898 56.775 54.840 0.062 0.000 0.748 12 L CB -0.723 41.361 42.059 0.042 0.000 0.891 12 L HN 0.672 nan 8.230 nan 0.000 0.431 13 E N -0.132 120.118 120.200 0.083 0.000 2.086 13 E HA -0.286 4.065 4.350 0.001 0.000 0.205 13 E C 1.896 178.593 176.600 0.162 0.000 1.027 13 E CA 1.908 58.385 56.400 0.130 0.000 0.830 13 E CB -0.708 29.063 29.700 0.118 0.000 0.751 13 E HN 0.592 nan 8.360 nan 0.000 0.456 14 D N 0.633 121.113 120.400 0.135 0.000 2.097 14 D HA -0.078 4.562 4.640 0.001 0.000 0.195 14 D C 1.928 178.249 176.300 0.036 0.000 0.989 14 D CA 1.571 55.616 54.000 0.074 0.000 0.827 14 D CB -0.456 40.374 40.800 0.050 0.000 0.966 14 D HN 0.204 nan 8.370 nan 0.000 0.456 15 A N 0.958 123.808 122.820 0.050 0.000 1.851 15 A HA -0.179 4.141 4.320 0.001 0.000 0.216 15 A C 2.416 180.012 177.584 0.020 0.000 1.195 15 A CA 1.304 53.360 52.037 0.032 0.000 0.622 15 A CB -1.049 18.003 19.000 0.086 0.000 0.831 15 A HN 0.216 nan 8.150 nan 0.000 0.444 16 L N -2.302 118.950 121.223 0.048 0.000 2.013 16 L HA -0.212 4.129 4.340 0.001 0.000 0.212 16 L C 2.532 179.414 176.870 0.019 0.000 1.073 16 L CA 1.886 56.748 54.840 0.036 0.000 0.753 16 L CB -0.603 41.494 42.059 0.063 0.000 0.890 16 L HN 0.488 nan 8.230 nan 0.000 0.432 17 F N 0.488 120.367 119.950 -0.119 0.000 2.161 17 F HA -0.242 4.286 4.527 0.001 0.000 0.300 17 F C 2.630 178.322 175.800 -0.181 0.000 1.089 17 F CA 1.701 59.582 58.000 -0.200 0.000 1.282 17 F CB -0.157 38.546 39.000 -0.494 0.000 1.010 17 F HN -0.039 nan 8.300 nan 0.000 0.485 18 S N -0.400 115.257 115.700 -0.071 0.000 2.368 18 S HA -0.165 4.306 4.470 0.001 0.000 0.225 18 S C 2.212 176.717 174.600 -0.159 0.000 1.030 18 S CA 1.284 59.417 58.200 -0.112 0.000 0.999 18 S CB -0.603 62.557 63.200 -0.067 0.000 0.844 18 S HN 0.236 nan 8.310 nan 0.000 0.459 19 V N 2.400 122.235 119.914 -0.133 0.000 2.261 19 V HA -0.154 3.967 4.120 0.001 0.000 0.246 19 V C 2.541 178.532 176.094 -0.171 0.000 1.047 19 V CA 1.591 63.815 62.300 -0.127 0.000 1.015 19 V CB -0.652 31.120 31.823 -0.085 0.000 0.642 19 V HN 0.388 nan 8.190 nan 0.000 0.446 20 E N 0.449 120.515 120.200 -0.224 0.000 2.097 20 E HA -0.193 4.157 4.350 0.001 0.000 0.196 20 E C 2.313 178.724 176.600 -0.317 0.000 1.000 20 E CA 1.752 57.993 56.400 -0.265 0.000 0.804 20 E CB -0.597 28.901 29.700 -0.337 0.000 0.740 20 E HN 0.553 nan 8.360 nan 0.000 0.454 21 S N -0.759 114.677 115.700 -0.440 0.000 2.603 21 S HA 0.109 4.580 4.470 0.001 0.000 0.229 21 S C 1.312 175.799 174.600 -0.188 0.000 0.972 21 S CA 0.763 58.751 58.200 -0.354 0.000 0.935 21 S CB 0.151 63.103 63.200 -0.413 0.000 0.769 21 S HN 0.525 nan 8.310 nan 0.000 0.536 22 G N 0.810 109.512 108.800 -0.162 0.000 2.134 22 G HA2 -0.092 3.869 3.960 0.001 0.000 0.209 22 G HA3 -0.092 3.869 3.960 0.001 0.000 0.209 22 G C 0.067 174.912 174.900 -0.092 0.000 0.993 22 G CA -0.242 44.789 45.100 -0.114 0.000 0.669 22 G HN 0.786 nan 8.290 nan 0.000 0.519 23 A N -0.085 122.680 122.820 -0.092 0.000 2.425 23 A HA 0.589 4.910 4.320 0.001 0.000 0.249 23 A C 1.026 178.545 177.584 -0.108 0.000 1.084 23 A CA 0.670 52.671 52.037 -0.061 0.000 0.781 23 A CB 0.374 19.340 19.000 -0.056 0.000 1.019 23 A HN 0.239 nan 8.150 nan 0.000 0.490 24 D N -0.479 119.847 120.400 -0.122 0.000 2.392 24 D HA 0.137 4.777 4.640 0.001 0.000 0.206 24 D C -0.891 175.065 176.300 -0.573 0.000 1.046 24 D CA 1.209 55.000 54.000 -0.348 0.000 0.865 24 D CB 0.324 40.871 40.800 -0.423 0.000 0.969 24 D HN 0.598 nan 8.370 nan 0.000 0.509 25 Y N 0.168 120.463 120.300 -0.008 0.000 2.504 25 Y HA 0.316 4.866 4.550 0.001 0.000 0.344 25 Y C -0.332 175.499 175.900 -0.114 0.000 1.023 25 Y CA -1.380 56.700 58.100 -0.032 0.000 1.020 25 Y CB 2.100 40.599 38.460 0.064 0.000 1.282 25 Y HN -0.328 nan 8.280 nan 0.000 0.454 26 V N -0.170 119.701 119.914 -0.072 0.000 2.487 26 V HA 1.035 5.156 4.120 0.001 0.000 0.298 26 V C -0.135 175.665 176.094 -0.490 0.000 1.028 26 V CA -0.702 61.435 62.300 -0.272 0.000 0.860 26 V CB 1.371 32.994 31.823 -0.333 0.000 0.991 26 V HN 0.953 nan 8.190 nan 0.000 0.427 27 G N 3.654 112.156 108.800 -0.495 0.000 2.416 27 G HA2 0.696 4.656 3.960 0.001 0.000 0.324 27 G HA3 0.696 4.656 3.960 0.001 0.000 0.324 27 G C -1.331 173.171 174.900 -0.663 0.000 1.194 27 G CA -0.522 44.259 45.100 -0.532 0.000 0.922 27 G HN 0.531 nan 8.290 nan 0.000 0.467 28 F N 1.419 121.170 119.950 -0.331 0.000 2.420 28 F HA 0.375 4.904 4.527 0.002 0.000 0.342 28 F C 0.384 175.703 175.800 -0.802 0.000 1.113 28 F CA -1.046 56.605 58.000 -0.581 0.000 1.059 28 F CB 2.227 40.784 39.000 -0.738 0.000 1.128 28 F HN 0.140 nan 8.300 nan 0.000 0.475 29 V N 4.952 124.582 119.914 -0.473 0.000 2.353 29 V HA 0.084 4.205 4.120 0.001 0.000 0.264 29 V C -0.216 175.607 176.094 -0.452 0.000 1.049 29 V CA -0.262 61.816 62.300 -0.371 0.000 0.896 29 V CB -0.248 31.501 31.823 -0.124 0.000 1.025 29 V HN 0.517 nan 8.190 nan 0.000 0.475 30 F N 5.158 125.007 119.950 -0.169 0.000 2.980 30 F HA 0.328 4.857 4.527 0.002 0.000 0.299 30 F C -0.015 175.943 175.800 0.263 0.000 1.211 30 F CA -0.692 57.252 58.000 -0.094 0.000 1.328 30 F CB -0.188 38.511 39.000 -0.501 0.000 1.154 30 F HN 0.467 nan 8.300 nan 0.000 0.528 31 Y N 1.766 122.273 120.300 0.344 0.000 2.338 31 Y HA 0.444 4.995 4.550 0.001 0.000 0.328 31 Y C -2.121 173.902 175.900 0.205 0.000 0.965 31 Y CA -3.973 54.261 58.100 0.224 0.000 1.208 31 Y CB 1.620 40.134 38.460 0.091 0.000 1.132 31 Y HN -0.046 nan 8.280 nan 0.000 0.469 32 P HA -0.181 nan 4.420 nan 0.000 0.216 32 P C 0.601 177.519 177.300 -0.636 0.000 1.150 32 P CA 2.017 64.613 63.100 -0.841 0.000 0.843 32 P CB 0.328 31.662 31.700 -0.609 0.000 0.787 33 K N -0.897 118.997 120.400 -0.843 0.000 2.487 33 K HA 0.096 4.417 4.320 0.001 0.000 0.192 33 K C 0.770 177.141 176.600 -0.383 0.000 1.027 33 K CA 0.060 55.979 56.287 -0.614 0.000 1.054 33 K CB -0.073 32.055 32.500 -0.621 0.000 0.824 33 K HN 0.048 nan 8.250 nan 0.000 0.510 34 S N 0.929 116.461 115.700 -0.280 0.000 2.537 34 S HA 0.128 4.599 4.470 0.001 0.000 0.275 34 S C 0.810 175.435 174.600 0.042 0.000 1.272 34 S CA -0.574 57.636 58.200 0.017 0.000 1.050 34 S CB 0.889 64.203 63.200 0.189 0.000 0.961 34 S HN 0.108 nan 8.310 nan 0.000 0.496 35 K N 3.087 123.511 120.400 0.040 0.000 2.442 35 K HA -0.013 4.308 4.320 0.001 0.000 0.198 35 K C 1.046 177.684 176.600 0.064 0.000 1.044 35 K CA 0.887 57.203 56.287 0.048 0.000 0.948 35 K CB 0.000 32.526 32.500 0.043 0.000 0.762 35 K HN 0.487 nan 8.250 nan 0.000 0.472 36 R N 0.052 120.588 120.500 0.061 0.000 2.466 36 R HA 0.067 4.408 4.340 0.001 0.000 0.279 36 R C -0.329 175.986 176.300 0.024 0.000 0.976 36 R CA -0.363 55.755 56.100 0.029 0.000 1.081 36 R CB -0.043 30.253 30.300 -0.006 0.000 1.215 36 R HN 0.101 nan 8.270 nan 0.000 0.546 37 Y N 1.189 121.470 120.300 -0.032 0.000 2.597 37 Y HA 0.116 4.667 4.550 0.001 0.000 0.336 37 Y C -0.052 175.830 175.900 -0.030 0.000 1.216 37 Y CA -0.025 58.054 58.100 -0.035 0.000 1.463 37 Y CB 0.366 38.807 38.460 -0.033 0.000 1.303 37 Y HN 0.032 nan 8.280 nan 0.000 0.576 38 I N 5.668 125.626 120.570 -1.021 0.000 2.656 38 I HA 0.326 4.497 4.170 0.001 0.000 0.292 38 I C -0.712 174.910 176.117 -0.825 0.000 1.144 38 I CA -0.598 60.272 61.300 -0.718 0.000 1.038 38 I CB 1.603 39.361 38.000 -0.403 0.000 1.244 38 I HN 0.800 nan 8.210 nan 0.000 0.420 39 S N 6.040 121.501 115.700 -0.398 0.000 2.614 39 S HA 0.427 4.898 4.470 0.001 0.000 0.265 39 S C -2.128 172.519 174.600 0.079 0.000 1.303 39 S CA -0.782 57.375 58.200 -0.071 0.000 1.000 39 S CB 1.155 64.389 63.200 0.057 0.000 0.935 39 S HN 0.505 nan 8.310 nan 0.000 0.551 40 P HA -0.082 nan 4.420 nan 0.000 0.215 40 P C 1.638 179.042 177.300 0.174 0.000 1.157 40 P CA 0.871 64.059 63.100 0.147 0.000 0.868 40 P CB 0.064 31.823 31.700 0.097 0.000 0.788 41 E N -0.133 120.188 120.200 0.202 0.000 2.051 41 E HA -0.190 4.161 4.350 0.001 0.000 0.192 41 E C 1.641 178.247 176.600 0.009 0.000 0.991 41 E CA 1.362 57.864 56.400 0.171 0.000 0.799 41 E CB -0.863 28.930 29.700 0.155 0.000 0.748 41 E HN 0.159 nan 8.360 nan 0.000 0.449 42 D N 0.119 120.509 120.400 -0.018 0.000 2.123 42 D HA -0.138 4.503 4.640 0.001 0.000 0.196 42 D C 1.751 177.940 176.300 -0.185 0.000 0.992 42 D CA 1.549 55.501 54.000 -0.081 0.000 0.833 42 D CB -0.333 40.420 40.800 -0.079 0.000 0.954 42 D HN 0.225 nan 8.370 nan 0.000 0.455 43 A N 0.831 123.496 122.820 -0.258 0.000 1.858 43 A HA -0.188 4.132 4.320 0.001 0.000 0.216 43 A C 2.181 179.484 177.584 -0.468 0.000 1.190 43 A CA 1.583 53.263 52.037 -0.595 0.000 0.617 43 A CB -0.561 18.118 19.000 -0.536 0.000 0.827 43 A HN 0.110 nan 8.150 nan 0.000 0.443 44 R N -0.355 119.989 120.500 -0.261 0.000 2.119 44 R HA -0.191 4.150 4.340 0.001 0.000 0.246 44 R C 2.399 178.584 176.300 -0.192 0.000 1.146 44 R CA 1.783 57.737 56.100 -0.244 0.000 0.962 44 R CB -0.289 29.797 30.300 -0.357 0.000 0.863 44 R HN 0.539 nan 8.270 nan 0.000 0.442 45 R N -0.029 120.376 120.500 -0.158 0.000 2.091 45 R HA -0.136 4.205 4.340 0.001 0.000 0.238 45 R C 2.343 178.593 176.300 -0.084 0.000 1.136 45 R CA 1.805 57.843 56.100 -0.103 0.000 0.959 45 R CB -0.320 29.936 30.300 -0.074 0.000 0.856 45 R HN 0.332 nan 8.270 nan 0.000 0.437 46 I N -0.328 120.172 120.570 -0.118 0.000 2.130 46 I HA -0.256 3.915 4.170 0.001 0.000 0.234 46 I C 2.651 178.790 176.117 0.037 0.000 1.067 46 I CA 1.047 62.328 61.300 -0.033 0.000 1.339 46 I CB -0.650 37.338 38.000 -0.020 0.000 1.073 46 I HN 0.156 nan 8.210 nan 0.000 0.405 47 S N 0.988 116.692 115.700 0.008 0.000 2.390 47 S HA -0.248 4.223 4.470 0.001 0.000 0.234 47 S C 2.104 176.746 174.600 0.069 0.000 1.063 47 S CA 2.255 60.545 58.200 0.149 0.000 1.108 47 S CB -0.622 62.626 63.200 0.080 0.000 0.975 47 S HN 0.245 nan 8.310 nan 0.000 0.442 48 V N 1.136 121.048 119.914 -0.004 0.000 2.568 48 V HA -0.107 4.014 4.120 0.001 0.000 0.253 48 V C 2.524 178.618 176.094 0.000 0.000 1.072 48 V CA 2.274 64.564 62.300 -0.016 0.000 1.084 48 V CB -0.840 30.951 31.823 -0.053 0.000 0.676 48 V HN 0.501 nan 8.190 nan 0.000 0.469 49 E N -0.506 119.701 120.200 0.011 0.000 2.481 49 E HA 0.098 4.449 4.350 0.001 0.000 0.195 49 E C 0.461 177.073 176.600 0.020 0.000 1.047 49 E CA 0.117 56.525 56.400 0.014 0.000 0.867 49 E CB 0.028 29.738 29.700 0.018 0.000 0.858 49 E HN 0.543 nan 8.360 nan 0.000 0.513 50 L N 2.270 123.514 121.223 0.034 0.000 2.312 50 L HA 0.414 4.755 4.340 0.001 0.000 0.281 50 L C -1.952 174.921 176.870 0.006 0.000 1.070 50 L CA -1.909 52.945 54.840 0.024 0.000 0.805 50 L CB 0.957 43.044 42.059 0.047 0.000 1.174 50 L HN -0.016 nan 8.230 nan 0.000 0.434 55 E N 1.417 121.559 120.200 -0.097 0.000 2.558 55 E HA 0.168 4.519 4.350 0.001 0.000 0.255 55 E C -0.398 176.212 176.600 0.017 0.000 0.968 55 E CA 0.363 56.763 56.400 -0.000 0.000 0.939 55 E CB 0.503 30.260 29.700 0.096 0.000 0.921 55 E HN 0.544 nan 8.360 nan 0.000 0.477 56 R N 1.373 121.887 120.500 0.023 0.000 2.338 56 R HA 0.429 4.770 4.340 0.001 0.000 0.317 56 R C -0.620 175.665 176.300 -0.025 0.000 0.968 56 R CA -0.586 55.515 56.100 0.001 0.000 0.849 56 R CB 1.431 31.818 30.300 0.145 0.000 1.128 56 R HN 0.128 nan 8.270 nan 0.000 0.448 57 V N 1.964 121.791 119.914 -0.146 0.000 2.448 57 V HA 0.600 4.720 4.120 0.001 0.000 0.295 57 V C 0.376 176.414 176.094 -0.093 0.000 1.025 57 V CA -0.912 61.269 62.300 -0.199 0.000 0.859 57 V CB 1.993 33.559 31.823 -0.428 0.000 0.988 57 V HN 0.932 nan 8.190 nan 0.000 0.431 58 G N 3.143 111.992 108.800 0.082 0.000 2.343 58 G HA2 0.566 4.527 3.960 0.001 0.000 0.319 58 G HA3 0.566 4.527 3.960 0.001 0.000 0.319 58 G C -0.812 174.095 174.900 0.011 0.000 1.126 58 G CA -0.406 44.800 45.100 0.178 0.000 0.889 58 G HN 0.550 nan 8.290 nan 0.000 0.457 59 V N 2.711 122.507 119.914 -0.196 0.000 2.383 59 V HA 0.469 4.590 4.120 0.001 0.000 0.275 59 V C -0.701 175.279 176.094 -0.190 0.000 1.036 59 V CA -0.409 61.836 62.300 -0.091 0.000 0.889 59 V CB 0.329 32.118 31.823 -0.057 0.000 0.985 59 V HN 0.539 nan 8.190 nan 0.000 0.459 60 F N 3.270 123.325 119.950 0.175 0.000 2.520 60 F HA 0.643 5.170 4.527 0.001 0.000 0.322 60 F C -0.047 175.797 175.800 0.073 0.000 1.103 60 F CA -0.929 57.172 58.000 0.168 0.000 0.926 60 F CB 2.173 41.253 39.000 0.133 0.000 1.154 60 F HN 0.152 nan 8.300 nan 0.000 0.453 61 V N 2.819 122.841 119.914 0.180 0.000 2.326 61 V HA 0.260 4.381 4.120 0.001 0.000 0.281 61 V C -0.347 175.782 176.094 0.058 0.000 1.015 61 V CA -1.269 61.006 62.300 -0.042 0.000 0.823 61 V CB 0.820 32.284 31.823 -0.599 0.000 1.009 61 V HN 0.906 nan 8.190 nan 0.000 0.436 62 N N 2.300 121.037 118.700 0.061 0.000 2.725 62 N HA -0.201 4.540 4.740 0.001 0.000 0.251 62 N C -0.195 175.371 175.510 0.093 0.000 1.031 62 N CA 0.691 53.779 53.050 0.064 0.000 0.720 62 N CB -0.362 38.157 38.487 0.053 0.000 0.930 62 N HN 0.799 nan 8.380 nan 0.000 0.543 63 E N 1.356 121.619 120.200 0.106 0.000 2.214 63 E HA 0.268 4.619 4.350 0.001 0.000 0.274 63 E C -0.327 176.273 176.600 -0.001 0.000 0.977 63 E CA -0.851 55.602 56.400 0.089 0.000 0.827 63 E CB 0.818 30.618 29.700 0.167 0.000 1.130 63 E HN 0.308 nan 8.360 nan 0.000 0.394 64 E N 4.883 125.077 120.200 -0.010 0.000 2.360 64 E HA 0.143 4.494 4.350 0.001 0.000 0.269 64 E C -1.682 174.865 176.600 -0.088 0.000 1.022 64 E CA -1.387 54.991 56.400 -0.036 0.000 0.887 64 E CB 0.974 30.662 29.700 -0.019 0.000 0.990 64 E HN 0.292 nan 8.360 nan 0.000 0.426 65 P HA -0.285 nan 4.420 nan 0.000 0.218 65 P C 0.662 177.886 177.300 -0.125 0.000 1.154 65 P CA 1.474 64.500 63.100 -0.123 0.000 0.872 65 P CB 0.160 31.812 31.700 -0.079 0.000 0.790 66 E N 0.043 120.191 120.200 -0.086 0.000 2.110 66 E HA -0.186 4.165 4.350 0.001 0.000 0.193 66 E C 2.023 178.566 176.600 -0.095 0.000 0.988 66 E CA 1.166 57.522 56.400 -0.075 0.000 0.804 66 E CB -0.427 29.243 29.700 -0.050 0.000 0.745 66 E HN 0.220 nan 8.360 nan 0.000 0.458 67 K N 1.251 121.587 120.400 -0.106 0.000 1.991 67 K HA 0.002 4.322 4.320 0.001 0.000 0.207 67 K C 2.153 178.630 176.600 -0.205 0.000 1.045 67 K CA 0.747 56.969 56.287 -0.109 0.000 0.937 67 K CB -0.610 31.853 32.500 -0.061 0.000 0.720 67 K HN 0.042 nan 8.250 nan 0.000 0.438 68 I N 0.775 121.119 120.570 -0.377 0.000 2.113 68 I HA -0.363 3.808 4.170 0.001 0.000 0.242 68 I C 2.186 178.068 176.117 -0.392 0.000 1.064 68 I CA 1.444 62.301 61.300 -0.737 0.000 1.320 68 I CB -0.342 37.182 38.000 -0.793 0.000 1.028 68 I HN 0.137 nan 8.210 nan 0.000 0.406 69 L N 0.053 121.137 121.223 -0.231 0.000 2.017 69 L HA -0.252 4.088 4.340 0.001 0.000 0.208 69 L C 2.249 179.073 176.870 -0.078 0.000 1.073 69 L CA 1.414 56.180 54.840 -0.124 0.000 0.745 69 L CB -0.804 41.203 42.059 -0.087 0.000 0.894 69 L HN 0.272 nan 8.230 nan 0.000 0.432 70 D N -0.188 120.163 120.400 -0.082 0.000 2.092 70 D HA -0.163 4.478 4.640 0.001 0.000 0.193 70 D C 2.310 178.600 176.300 -0.018 0.000 0.994 70 D CA 1.178 55.149 54.000 -0.048 0.000 0.828 70 D CB -0.392 40.367 40.800 -0.068 0.000 0.963 70 D HN 0.042 nan 8.370 nan 0.000 0.450 71 V N 1.387 121.271 119.914 -0.051 0.000 2.255 71 V HA -0.280 3.841 4.120 0.001 0.000 0.247 71 V C 2.519 178.633 176.094 0.032 0.000 1.051 71 V CA 1.973 64.253 62.300 -0.034 0.000 1.018 71 V CB -0.979 30.784 31.823 -0.099 0.000 0.641 71 V HN 0.216 nan 8.190 nan 0.000 0.445 72 A N -0.593 122.249 122.820 0.037 0.000 1.892 72 A HA -0.313 4.008 4.320 0.001 0.000 0.218 72 A C 2.570 180.194 177.584 0.066 0.000 1.188 72 A CA 2.659 54.743 52.037 0.079 0.000 0.631 72 A CB -1.044 17.981 19.000 0.042 0.000 0.822 72 A HN 0.496 nan 8.150 nan 0.000 0.447 73 S N -2.272 113.459 115.700 0.052 0.000 2.359 73 S HA -0.210 4.261 4.470 0.001 0.000 0.224 73 S C 1.919 176.574 174.600 0.091 0.000 1.035 73 S CA 1.800 60.036 58.200 0.059 0.000 1.018 73 S CB -0.513 62.717 63.200 0.050 0.000 0.876 73 S HN 0.657 nan 8.310 nan 0.000 0.448 74 Y N 1.612 121.897 120.300 -0.025 0.000 2.220 74 Y HA 0.043 4.593 4.550 -0.000 0.000 0.291 74 Y C 2.060 177.947 175.900 -0.022 0.000 1.129 74 Y CA 1.393 59.476 58.100 -0.028 0.000 1.161 74 Y CB -0.295 38.138 38.460 -0.044 0.000 0.997 74 Y HN 0.137 nan 8.280 nan 0.000 0.522 75 V N 0.423 120.329 119.914 -0.015 0.000 3.461 75 V HA -0.126 3.995 4.120 0.001 0.000 0.267 75 V C 0.551 176.626 176.094 -0.032 0.000 1.186 75 V CA 1.164 63.422 62.300 -0.070 0.000 1.154 75 V CB -0.824 31.036 31.823 0.062 0.000 0.802 75 V HN 0.449 nan 8.190 nan 0.000 0.474 76 Q N -0.115 119.682 119.800 -0.005 0.000 2.464 76 Q HA -0.191 4.150 4.340 0.001 0.000 0.304 76 Q C -0.301 175.738 176.000 0.065 0.000 1.401 76 Q CA 0.121 55.934 55.803 0.015 0.000 0.806 76 Q CB -1.293 27.434 28.738 -0.017 0.000 1.134 76 Q HN 0.540 nan 8.270 nan 0.000 0.411 77 L N -0.176 121.108 121.223 0.100 0.000 2.453 77 L HA 0.189 4.529 4.340 0.001 0.000 0.261 77 L C 1.438 178.357 176.870 0.082 0.000 1.179 77 L CA -0.386 54.535 54.840 0.136 0.000 0.813 77 L CB 0.370 42.546 42.059 0.195 0.000 1.110 77 L HN 0.265 nan 8.230 nan 0.000 0.466 78 N N 0.108 118.845 118.700 0.062 0.000 2.463 78 N HA 0.217 4.957 4.740 0.001 0.000 0.183 78 N C -0.159 175.354 175.510 0.006 0.000 1.064 78 N CA 0.317 53.390 53.050 0.039 0.000 0.879 78 N CB 0.874 39.389 38.487 0.046 0.000 1.148 78 N HN 0.630 nan 8.380 nan 0.000 0.451 79 A N -0.002 122.784 122.820 -0.057 0.000 2.532 79 A HA 0.758 5.079 4.320 0.001 0.000 0.290 79 A C -1.295 176.199 177.584 -0.149 0.000 1.143 79 A CA -0.472 51.454 52.037 -0.185 0.000 0.728 79 A CB 1.949 20.653 19.000 -0.492 0.000 1.317 79 A HN -0.127 nan 8.150 nan 0.000 0.414 80 V N 0.677 120.486 119.914 -0.175 0.000 2.668 80 V HA 0.428 4.549 4.120 0.001 0.000 0.304 80 V C -0.773 175.286 176.094 -0.057 0.000 1.071 80 V CA -0.338 61.965 62.300 0.004 0.000 0.894 80 V CB 1.809 33.680 31.823 0.080 0.000 1.008 80 V HN 0.937 nan 8.190 nan 0.000 0.425 81 Q N 5.697 125.507 119.800 0.018 0.000 2.466 81 Q HA 0.496 4.837 4.340 0.001 0.000 0.242 81 Q C -1.195 174.871 176.000 0.109 0.000 1.046 81 Q CA -0.572 55.253 55.803 0.037 0.000 0.841 81 Q CB 0.988 29.728 28.738 0.003 0.000 1.193 81 Q HN 0.729 nan 8.270 nan 0.000 0.508 82 L N 4.252 125.502 121.223 0.045 0.000 2.456 82 L HA 0.110 4.451 4.340 0.001 0.000 0.277 82 L C 0.492 177.348 176.870 -0.024 0.000 1.124 82 L CA 0.147 55.003 54.840 0.027 0.000 0.880 82 L CB 0.118 42.133 42.059 -0.072 0.000 1.192 82 L HN 0.716 nan 8.230 nan 0.000 0.463 83 H N 2.072 121.133 119.070 -0.015 0.000 2.488 83 H HA 0.308 4.865 4.556 0.001 0.000 0.294 83 H C 0.666 175.935 175.328 -0.099 0.000 1.088 83 H CA -0.137 55.871 56.048 -0.067 0.000 1.086 83 H CB 0.613 30.328 29.762 -0.078 0.000 1.569 83 H HN 0.770 nan 8.280 nan 0.000 0.548 84 G N -0.519 108.302 108.800 0.034 0.000 3.257 84 G HA2 0.165 4.126 3.960 0.001 0.000 0.205 84 G HA3 0.165 4.126 3.960 0.001 0.000 0.205 84 G C -0.678 174.208 174.900 -0.025 0.000 1.234 84 G CA -0.579 44.524 45.100 0.004 0.000 0.918 84 G HN 0.145 nan 8.290 nan 0.000 0.602 85 E N 0.905 121.104 120.200 -0.002 0.000 2.364 85 E HA 0.329 4.680 4.350 0.001 0.000 0.270 85 E C -0.687 175.937 176.600 0.041 0.000 1.398 85 E CA -0.144 56.265 56.400 0.016 0.000 1.721 85 E CB 0.520 30.241 29.700 0.034 0.000 1.525 85 E HN 0.340 nan 8.360 nan 0.000 0.446 86 E N 2.433 122.644 120.200 0.019 0.000 2.257 86 E HA 0.122 4.473 4.350 0.001 0.000 0.278 86 E C -2.097 174.595 176.600 0.154 0.000 1.049 86 E CA -1.995 54.435 56.400 0.050 0.000 0.876 86 E CB 0.340 30.040 29.700 -0.001 0.000 1.035 86 E HN 0.141 nan 8.360 nan 0.000 0.419 87 P HA -0.046 nan 4.420 nan 0.000 0.266 87 P C 0.458 177.861 177.300 0.171 0.000 1.195 87 P CA -0.071 63.118 63.100 0.149 0.000 0.768 87 P CB 0.744 32.491 31.700 0.079 0.000 0.838 88 I N 2.404 123.055 120.570 0.135 0.000 2.181 88 I HA -0.323 3.848 4.170 0.001 0.000 0.247 88 I C 2.155 178.361 176.117 0.149 0.000 1.081 88 I CA 1.988 63.361 61.300 0.122 0.000 1.340 88 I CB -1.079 36.883 38.000 -0.063 0.000 1.036 88 I HN 0.392 nan 8.210 nan 0.000 0.417 89 E N -0.028 120.226 120.200 0.089 0.000 2.153 89 E HA -0.194 4.157 4.350 0.001 0.000 0.194 89 E C 2.054 178.696 176.600 0.070 0.000 0.988 89 E CA 0.828 57.275 56.400 0.078 0.000 0.811 89 E CB -0.390 29.339 29.700 0.047 0.000 0.746 89 E HN 0.346 nan 8.360 nan 0.000 0.466 90 L N 0.332 121.589 121.223 0.057 0.000 2.017 90 L HA -0.175 4.166 4.340 0.001 0.000 0.208 90 L C 1.904 178.771 176.870 -0.006 0.000 1.073 90 L CA 1.673 56.526 54.840 0.023 0.000 0.745 90 L CB -0.536 41.535 42.059 0.020 0.000 0.894 90 L HN 0.232 nan 8.230 nan 0.000 0.432 91 C N -0.773 118.515 119.300 -0.021 0.000 2.425 91 C HA -0.132 4.329 4.460 0.001 0.000 0.277 91 C C 2.868 177.789 174.990 -0.116 0.000 1.280 91 C CA 0.964 59.865 59.018 -0.195 0.000 1.744 91 C CB -1.188 26.286 27.740 -0.444 0.000 1.989 91 C HN 0.529 nan 8.230 nan 0.000 0.491 92 R N 1.087 121.670 120.500 0.139 0.000 2.115 92 R HA -0.097 4.244 4.340 0.001 0.000 0.226 92 R C 2.251 178.629 176.300 0.129 0.000 1.100 92 R CA 1.113 57.373 56.100 0.266 0.000 0.980 92 R CB -0.224 30.242 30.300 0.277 0.000 0.875 92 R HN 0.504 nan 8.270 nan 0.000 0.445 93 K N 0.209 120.649 120.400 0.066 0.000 2.148 93 K HA -0.076 4.244 4.320 0.001 0.000 0.204 93 K C 1.799 178.408 176.600 0.015 0.000 1.050 93 K CA 0.869 57.177 56.287 0.036 0.000 0.942 93 K CB 0.158 32.668 32.500 0.017 0.000 0.724 93 K HN 0.118 nan 8.250 nan 0.000 0.446 94 I N 1.000 121.563 120.570 -0.011 0.000 2.333 94 I HA -0.121 4.050 4.170 0.001 0.000 0.246 94 I C 2.396 178.513 176.117 0.000 0.000 1.106 94 I CA 1.060 62.339 61.300 -0.037 0.000 1.411 94 I CB -1.365 36.581 38.000 -0.091 0.000 1.082 94 I HN 0.121 nan 8.210 nan 0.000 0.420 95 A N 0.658 123.500 122.820 0.037 0.000 2.076 95 A HA -0.199 4.122 4.320 0.001 0.000 0.220 95 A C 2.094 179.743 177.584 0.109 0.000 1.160 95 A CA 1.342 53.450 52.037 0.117 0.000 0.653 95 A CB -0.663 18.516 19.000 0.300 0.000 0.801 95 A HN 0.515 nan 8.150 nan 0.000 0.455 96 E N -0.971 119.279 120.200 0.084 0.000 2.338 96 E HA -0.118 4.232 4.350 0.001 0.000 0.197 96 E C 1.802 178.430 176.600 0.047 0.000 1.007 96 E CA 0.630 57.069 56.400 0.065 0.000 0.849 96 E CB 0.029 29.759 29.700 0.051 0.000 0.774 96 E HN 0.380 nan 8.360 nan 0.000 0.506 97 R N -0.494 120.028 120.500 0.036 0.000 2.287 97 R HA 0.375 4.716 4.340 0.001 0.000 0.197 97 R C 0.659 176.976 176.300 0.028 0.000 0.900 97 R CA 0.121 56.236 56.100 0.024 0.000 1.052 97 R CB 1.035 31.339 30.300 0.006 0.000 1.117 97 R HN 0.119 nan 8.270 nan 0.000 0.568 98 I N 0.236 120.825 120.570 0.032 0.000 2.908 98 I HA 0.219 4.390 4.170 0.001 0.000 0.300 98 I C -1.208 174.941 176.117 0.054 0.000 1.385 98 I CA -0.903 60.418 61.300 0.035 0.000 1.004 98 I CB 2.301 40.309 38.000 0.015 0.000 1.309 98 I HN -0.135 nan 8.210 nan 0.000 0.449 99 L N 7.211 128.474 121.223 0.067 0.000 2.513 99 L HA 0.292 4.633 4.340 0.001 0.000 0.272 99 L C -0.756 176.161 176.870 0.078 0.000 1.187 99 L CA 0.108 55.014 54.840 0.109 0.000 0.895 99 L CB 0.836 42.966 42.059 0.118 0.000 1.147 99 L HN 0.504 nan 8.230 nan 0.000 0.483 100 V N 2.981 122.981 119.914 0.144 0.000 2.680 100 V HA 0.621 4.741 4.120 0.001 0.000 0.309 100 V C -1.226 175.048 176.094 0.301 0.000 1.052 100 V CA -0.776 61.574 62.300 0.083 0.000 0.908 100 V CB 1.952 33.724 31.823 -0.087 0.000 1.001 100 V HN 0.716 nan 8.190 nan 0.000 0.431 101 W N 2.748 124.017 121.300 -0.051 0.000 2.573 101 W HA 0.782 5.444 4.660 0.002 0.000 0.326 101 W C -0.168 176.272 176.519 -0.131 0.000 1.049 101 W CA -1.202 56.108 57.345 -0.058 0.000 1.220 101 W CB 1.967 31.375 29.460 -0.087 0.000 1.373 101 W HN 0.695 nan 8.180 nan 0.000 0.507 102 K N 2.097 122.533 120.400 0.060 0.000 2.206 102 K HA 0.757 5.078 4.320 0.001 0.000 0.264 102 K C -0.658 175.824 176.600 -0.197 0.000 0.967 102 K CA -0.361 55.847 56.287 -0.132 0.000 0.844 102 K CB 1.216 33.581 32.500 -0.224 0.000 1.099 102 K HN 0.428 nan 8.250 nan 0.000 0.441 103 A N 3.472 126.112 122.820 -0.300 0.000 2.290 103 A HA 0.649 4.970 4.320 0.001 0.000 0.310 103 A C -1.044 176.339 177.584 -0.335 0.000 1.202 103 A CA -0.647 51.138 52.037 -0.421 0.000 0.837 103 A CB 0.933 19.346 19.000 -0.978 0.000 1.139 103 A HN 0.483 nan 8.150 nan 0.000 0.509 104 V N 1.999 121.764 119.914 -0.247 0.000 2.588 104 V HA 0.592 4.713 4.120 0.001 0.000 0.304 104 V C 0.861 176.905 176.094 -0.084 0.000 1.042 104 V CA -0.297 61.903 62.300 -0.167 0.000 0.877 104 V CB 1.938 33.661 31.823 -0.166 0.000 0.996 104 V HN 1.204 nan 8.190 nan 0.000 0.425 105 G N 3.261 112.042 108.800 -0.031 0.000 2.406 105 G HA2 0.477 4.438 3.960 0.001 0.000 0.251 105 G HA3 0.477 4.438 3.960 0.001 0.000 0.251 105 G C -0.752 174.147 174.900 -0.003 0.000 1.271 105 G CA -0.072 45.033 45.100 0.008 0.000 0.859 105 G HN 0.587 nan 8.290 nan 0.000 0.540 106 V N 1.860 121.780 119.914 0.011 0.000 2.483 106 V HA 0.443 4.564 4.120 0.001 0.000 0.297 106 V C 0.516 176.617 176.094 0.011 0.000 1.027 106 V CA 0.077 62.382 62.300 0.008 0.000 0.855 106 V CB 1.572 33.406 31.823 0.017 0.000 0.995 106 V HN 1.022 nan 8.190 nan 0.000 0.424 107 S N 2.476 118.179 115.700 0.004 0.000 2.769 107 S HA 0.269 4.740 4.470 0.001 0.000 0.258 107 S C 0.295 174.893 174.600 -0.003 0.000 1.080 107 S CA -0.100 58.098 58.200 -0.004 0.000 0.943 107 S CB 0.322 63.522 63.200 -0.001 0.000 0.893 107 S HN 0.804 nan 8.310 nan 0.000 0.490 108 N N -0.037 118.666 118.700 0.006 0.000 3.106 108 N HA 0.269 5.010 4.740 0.001 0.000 0.253 108 N C -0.451 175.072 175.510 0.020 0.000 1.506 108 N CA -0.629 52.429 53.050 0.014 0.000 0.876 108 N CB 0.607 39.102 38.487 0.014 0.000 1.452 108 N HN -0.237 nan 8.380 nan 0.000 0.542 109 E N 0.712 120.936 120.200 0.039 0.000 2.130 109 E HA -0.215 4.136 4.350 0.001 0.000 0.196 109 E C 1.885 178.495 176.600 0.016 0.000 0.998 109 E CA 1.527 57.958 56.400 0.052 0.000 0.806 109 E CB -0.281 29.481 29.700 0.103 0.000 0.738 109 E HN 0.626 nan 8.360 nan 0.000 0.459 110 R N 0.945 121.457 120.500 0.020 0.000 2.152 110 R HA -0.106 4.234 4.340 0.001 0.000 0.232 110 R C 1.289 177.586 176.300 -0.005 0.000 1.117 110 R CA 1.508 57.616 56.100 0.014 0.000 0.981 110 R CB -0.253 30.061 30.300 0.023 0.000 0.870 110 R HN 0.001 nan 8.270 nan 0.000 0.451 111 D N 0.842 121.236 120.400 -0.011 0.000 2.219 111 D HA -0.102 4.539 4.640 0.001 0.000 0.205 111 D C 1.970 178.243 176.300 -0.046 0.000 0.970 111 D CA 1.088 55.080 54.000 -0.014 0.000 0.851 111 D CB -0.004 40.789 40.800 -0.011 0.000 0.943 111 D HN 0.282 nan 8.370 nan 0.000 0.488 112 M N 0.580 120.108 119.600 -0.120 0.000 2.132 112 M HA -0.065 4.416 4.480 0.001 0.000 0.263 112 M C 1.978 178.133 176.300 -0.241 0.000 1.065 112 M CA 1.132 56.273 55.300 -0.263 0.000 1.122 112 M CB -0.863 31.352 32.600 -0.642 0.000 1.365 112 M HN 0.043 nan 8.290 nan 0.000 0.411 113 E N -0.143 119.949 120.200 -0.179 0.000 2.106 113 E HA -0.168 4.183 4.350 0.001 0.000 0.192 113 E C 2.181 178.797 176.600 0.027 0.000 0.984 113 E CA 0.716 57.085 56.400 -0.052 0.000 0.806 113 E CB -0.161 29.545 29.700 0.009 0.000 0.750 113 E HN 0.391 nan 8.360 nan 0.000 0.458 114 R N 0.910 121.434 120.500 0.039 0.000 2.091 114 R HA -0.168 4.172 4.340 0.001 0.000 0.238 114 R C 2.203 178.619 176.300 0.193 0.000 1.136 114 R CA 1.413 57.574 56.100 0.102 0.000 0.959 114 R CB -0.211 30.141 30.300 0.088 0.000 0.856 114 R HN 0.141 nan 8.270 nan 0.000 0.437 115 A N 1.208 124.117 122.820 0.149 0.000 1.933 115 A HA -0.108 4.212 4.320 0.001 0.000 0.218 115 A C 2.212 180.009 177.584 0.354 0.000 1.175 115 A CA 1.177 53.342 52.037 0.213 0.000 0.628 115 A CB -0.508 18.526 19.000 0.058 0.000 0.814 115 A HN 0.366 nan 8.150 nan 0.000 0.444 116 L N 0.179 121.569 121.223 0.279 0.000 2.261 116 L HA -0.210 4.131 4.340 0.001 0.000 0.216 116 L C 1.790 178.744 176.870 0.139 0.000 1.114 116 L CA 0.920 55.892 54.840 0.219 0.000 0.777 116 L CB -0.686 41.423 42.059 0.085 0.000 0.910 116 L HN 0.410 nan 8.230 nan 0.000 0.440 117 N N -0.612 118.149 118.700 0.102 0.000 2.520 117 N HA -0.147 4.594 4.740 0.001 0.000 0.185 117 N C 0.604 175.987 175.510 -0.212 0.000 1.068 117 N CA 1.177 54.170 53.050 -0.095 0.000 0.911 117 N CB 0.066 38.428 38.487 -0.209 0.000 0.961 117 N HN 0.466 nan 8.380 nan 0.000 0.446 118 Y N 0.056 120.444 120.300 0.146 0.000 2.706 118 Y HA 0.237 4.788 4.550 0.001 0.000 0.255 118 Y C 1.558 177.573 175.900 0.192 0.000 1.163 118 Y CA -0.608 57.630 58.100 0.230 0.000 1.174 118 Y CB 0.219 38.831 38.460 0.253 0.000 1.200 118 Y HN -0.005 nan 8.280 nan 0.000 0.544 119 R N 0.903 121.547 120.500 0.240 0.000 2.159 119 R HA -0.212 4.129 4.340 0.001 0.000 0.237 119 R C 1.340 177.671 176.300 0.051 0.000 1.131 119 R CA 2.007 58.231 56.100 0.207 0.000 0.982 119 R CB -0.645 29.710 30.300 0.091 0.000 0.868 119 R HN 0.544 nan 8.270 nan 0.000 0.453 120 E N 0.506 120.630 120.200 -0.127 0.000 2.409 120 E HA -0.071 4.280 4.350 0.001 0.000 0.198 120 E C -0.490 175.873 176.600 -0.396 0.000 1.024 120 E CA 0.273 56.470 56.400 -0.339 0.000 0.861 120 E CB -0.038 29.336 29.700 -0.543 0.000 0.788 120 E HN 0.307 nan 8.360 nan 0.000 0.521 121 F N 0.882 120.903 119.950 0.119 0.000 2.538 121 F HA 0.437 4.964 4.527 0.001 0.000 0.325 121 F C -2.276 173.567 175.800 0.071 0.000 1.066 121 F CA -3.444 54.627 58.000 0.119 0.000 0.946 121 F CB 1.037 40.124 39.000 0.147 0.000 1.199 121 F HN -0.295 nan 8.300 nan 0.000 0.473 122 P HA 0.046 nan 4.420 nan 0.000 0.263 122 P C -0.590 176.657 177.300 -0.089 0.000 1.195 122 P CA 0.358 63.435 63.100 -0.037 0.000 0.762 122 P CB 0.270 31.775 31.700 -0.326 0.000 0.799 123 I N 4.543 125.011 120.570 -0.170 0.000 2.359 123 I HA 0.307 4.478 4.170 0.001 0.000 0.294 123 I C 0.252 176.185 176.117 -0.307 0.000 0.987 123 I CA -0.499 60.659 61.300 -0.237 0.000 1.225 123 I CB 1.259 39.013 38.000 -0.411 0.000 1.366 123 I HN 0.277 nan 8.210 nan 0.000 0.466 124 L N 7.437 128.513 121.223 -0.246 0.000 2.294 124 L HA 0.461 4.802 4.340 0.001 0.000 0.283 124 L C -0.923 175.829 176.870 -0.198 0.000 1.015 124 L CA -0.488 54.227 54.840 -0.208 0.000 0.831 124 L CB 0.840 42.833 42.059 -0.110 0.000 1.217 124 L HN 0.420 nan 8.230 nan 0.000 0.420 125 L N 4.591 125.711 121.223 -0.172 0.000 2.281 125 L HA 0.246 4.587 4.340 0.001 0.000 0.285 125 L C -0.403 176.457 176.870 -0.016 0.000 1.074 125 L CA -0.277 54.494 54.840 -0.115 0.000 0.817 125 L CB 0.834 42.830 42.059 -0.104 0.000 1.168 125 L HN 0.583 nan 8.230 nan 0.000 0.434 126 D N 2.403 122.805 120.400 0.004 0.000 2.522 126 D HA 0.153 4.794 4.640 0.001 0.000 0.218 126 D C 0.228 176.589 176.300 0.101 0.000 1.149 126 D CA 0.066 54.113 54.000 0.079 0.000 0.981 126 D CB 0.567 41.439 40.800 0.121 0.000 1.041 126 D HN 0.428 nan 8.370 nan 0.000 0.518 141 W N 1.430 122.751 121.300 0.035 0.000 2.812 141 W HA 0.060 4.721 4.660 0.001 0.000 0.263 141 W C 2.064 178.613 176.519 0.050 0.000 1.284 141 W CA 0.149 57.519 57.345 0.041 0.000 1.430 141 W CB -0.197 29.286 29.460 0.037 0.000 1.088 141 W HN 0.392 nan 8.180 nan 0.000 0.623 142 S N 2.595 118.362 115.700 0.112 0.000 2.393 142 S HA -0.339 4.132 4.470 0.001 0.000 0.234 142 S C 1.680 176.345 174.600 0.109 0.000 1.064 142 S CA 2.060 60.312 58.200 0.086 0.000 1.088 142 S CB -1.208 61.998 63.200 0.009 0.000 0.939 142 S HN 0.391 nan 8.310 nan 0.000 0.448 143 L N -0.343 120.945 121.223 0.108 0.000 2.591 143 L HA 0.459 4.800 4.340 0.001 0.000 0.228 143 L C 1.740 178.744 176.870 0.222 0.000 1.133 143 L CA 0.594 55.520 54.840 0.143 0.000 0.880 143 L CB -0.845 41.282 42.059 0.114 0.000 1.033 143 L HN 0.218 nan 8.230 nan 0.000 0.450 144 I N -0.351 120.356 120.570 0.229 0.000 2.500 144 I HA -0.180 3.991 4.170 0.001 0.000 0.252 144 I C 2.258 178.550 176.117 0.293 0.000 1.142 144 I CA 0.743 62.212 61.300 0.281 0.000 1.451 144 I CB -0.342 37.808 38.000 0.249 0.000 1.093 144 I HN 0.278 nan 8.210 nan 0.000 0.430 145 L N 1.670 123.016 121.223 0.205 0.000 1.991 145 L HA -0.204 4.137 4.340 0.001 0.000 0.221 145 L C -0.202 176.717 176.870 0.081 0.000 1.079 145 L CA 1.729 56.650 54.840 0.134 0.000 0.778 145 L CB -2.688 39.429 42.059 0.096 0.000 0.893 145 L HN 0.259 nan 8.230 nan 0.000 0.437 146 P HA -0.167 nan 4.420 nan 0.000 0.236 146 P C 0.516 177.584 177.300 -0.386 0.000 1.172 146 P CA 1.566 64.559 63.100 -0.179 0.000 0.759 146 P CB -0.008 31.544 31.700 -0.247 0.000 0.843 147 Y N -1.863 118.452 120.300 0.024 0.000 2.452 147 Y HA 0.236 4.787 4.550 0.001 0.000 0.262 147 Y C 2.505 178.355 175.900 -0.084 0.000 1.089 147 Y CA -0.493 57.580 58.100 -0.044 0.000 1.262 147 Y CB -0.339 38.147 38.460 0.043 0.000 1.236 147 Y HN -0.295 nan 8.280 nan 0.000 0.512 148 R N 1.436 122.057 120.500 0.202 0.000 2.227 148 R HA -0.249 4.092 4.340 0.001 0.000 0.259 148 R C 0.075 176.416 176.300 0.069 0.000 1.139 148 R CA 2.342 58.554 56.100 0.187 0.000 0.969 148 R CB -0.677 29.703 30.300 0.134 0.000 0.903 148 R HN 0.412 nan 8.270 nan 0.000 0.452 149 D N 0.042 120.426 120.400 -0.026 0.000 2.344 149 D HA -0.011 4.630 4.640 0.001 0.000 0.242 149 D C 1.184 177.390 176.300 -0.156 0.000 1.159 149 D CA 0.063 54.021 54.000 -0.070 0.000 0.859 149 D CB 0.242 41.007 40.800 -0.059 0.000 0.925 149 D HN 0.143 nan 8.370 nan 0.000 0.510 150 R N -0.163 120.153 120.500 -0.306 0.000 2.279 150 R HA 0.124 4.465 4.340 0.001 0.000 0.195 150 R C 0.332 176.340 176.300 -0.487 0.000 0.905 150 R CA 0.038 55.868 56.100 -0.448 0.000 1.044 150 R CB 0.086 30.015 30.300 -0.618 0.000 1.056 150 R HN 0.052 nan 8.270 nan 0.000 0.535 151 F N 1.068 120.997 119.950 -0.035 0.000 2.394 151 F HA 0.386 4.913 4.527 0.001 0.000 0.340 151 F C 1.908 177.599 175.800 -0.182 0.000 1.105 151 F CA -0.800 57.150 58.000 -0.082 0.000 1.124 151 F CB 0.764 39.732 39.000 -0.053 0.000 1.145 151 F HN -0.309 nan 8.300 nan 0.000 0.505 152 R N 1.438 121.900 120.500 -0.064 0.000 2.126 152 R HA -0.123 4.218 4.340 0.001 0.000 0.224 152 R C -0.545 175.336 176.300 -0.699 0.000 1.128 152 R CA 1.598 57.433 56.100 -0.443 0.000 0.895 152 R CB -0.312 29.746 30.300 -0.402 0.000 0.817 152 R HN 0.505 nan 8.270 nan 0.000 0.435 153 Y N 0.516 120.676 120.300 -0.233 0.000 2.526 153 Y HA 0.252 4.803 4.550 0.002 0.000 0.328 153 Y C -0.639 175.053 175.900 -0.346 0.000 0.995 153 Y CA -1.031 56.785 58.100 -0.474 0.000 1.304 153 Y CB 1.092 38.953 38.460 -0.998 0.000 1.096 153 Y HN 0.077 nan 8.280 nan 0.000 0.499 154 L N 4.047 125.246 121.223 -0.040 0.000 2.349 154 L HA 0.690 5.031 4.340 0.001 0.000 0.275 154 L C -0.900 175.918 176.870 -0.086 0.000 1.115 154 L CA -0.336 54.449 54.840 -0.091 0.000 0.820 154 L CB 0.744 42.801 42.059 -0.004 0.000 1.135 154 L HN 0.293 nan 8.230 nan 0.000 0.445 155 V N 6.124 125.920 119.914 -0.197 0.000 2.540 155 V HA 0.461 4.581 4.120 0.001 0.000 0.302 155 V C -0.409 175.610 176.094 -0.124 0.000 1.035 155 V CA -0.648 61.548 62.300 -0.175 0.000 0.873 155 V CB 1.523 33.147 31.823 -0.331 0.000 0.992 155 V HN 0.760 nan 8.190 nan 0.000 0.428 156 L N 3.925 125.096 121.223 -0.086 0.000 2.317 156 L HA 0.843 5.184 4.340 0.001 0.000 0.281 156 L C -0.050 176.792 176.870 -0.047 0.000 1.024 156 L CA 0.749 55.536 54.840 -0.087 0.000 0.810 156 L CB 1.791 43.748 42.059 -0.170 0.000 1.240 156 L HN 0.763 nan 8.230 nan 0.000 0.427 157 S N 2.627 118.331 115.700 0.006 0.000 2.579 157 S HA 0.911 5.382 4.470 0.001 0.000 0.272 157 S C -0.826 173.859 174.600 0.142 0.000 1.141 157 S CA 0.012 58.247 58.200 0.058 0.000 0.843 157 S CB 1.566 64.805 63.200 0.065 0.000 1.122 157 S HN 1.407 nan 8.310 nan 0.000 0.468 158 G N 0.942 109.832 108.800 0.150 0.000 3.220 158 G HA2 0.447 4.407 3.960 0.001 0.000 0.636 158 G HA3 0.447 4.407 3.960 0.001 0.000 0.636 158 G C 0.799 175.850 174.900 0.251 0.000 1.226 158 G CA 0.233 45.454 45.100 0.202 0.000 1.177 158 G HN 2.014 nan 8.290 nan 0.000 0.527 159 G N 0.239 109.138 108.800 0.164 0.000 2.244 159 G HA2 -0.227 3.733 3.960 0.001 0.000 0.274 159 G HA3 -0.227 3.733 3.960 0.001 0.000 0.274 159 G C 0.837 175.855 174.900 0.197 0.000 1.002 159 G CA 0.995 46.191 45.100 0.160 0.000 0.740 159 G HN 1.409 nan 8.290 nan 0.000 0.516 160 L N 0.072 121.413 121.223 0.197 0.000 2.452 160 L HA 0.461 4.801 4.340 0.001 0.000 0.267 160 L C 0.669 177.691 176.870 0.253 0.000 1.188 160 L CA 0.210 55.192 54.840 0.238 0.000 0.821 160 L CB 0.696 42.908 42.059 0.255 0.000 1.102 160 L HN 0.660 nan 8.230 nan 0.000 0.470 161 N N 0.371 119.281 118.700 0.350 0.000 3.116 161 N HA 0.317 5.057 4.740 0.001 0.000 0.244 161 N C -2.692 173.028 175.510 0.350 0.000 1.485 161 N CA -1.395 51.867 53.050 0.353 0.000 0.884 161 N CB 0.933 39.531 38.487 0.185 0.000 1.415 161 N HN -0.021 nan 8.380 nan 0.000 0.524 162 P HA -0.147 nan 4.420 nan 0.000 0.216 162 P C 0.467 177.786 177.300 0.031 0.000 1.157 162 P CA 1.851 65.021 63.100 0.116 0.000 0.880 162 P CB 0.165 31.940 31.700 0.125 0.000 0.791 163 E N -0.528 119.711 120.200 0.066 0.000 2.077 163 E HA -0.182 4.169 4.350 0.001 0.000 0.193 163 E C 1.490 178.116 176.600 0.043 0.000 0.989 163 E CA 1.606 58.035 56.400 0.048 0.000 0.800 163 E CB -0.819 28.918 29.700 0.061 0.000 0.746 163 E HN 0.459 nan 8.360 nan 0.000 0.452 164 N N -0.325 118.417 118.700 0.070 0.000 2.254 164 N HA -0.052 4.689 4.740 0.001 0.000 0.190 164 N C 1.384 176.907 175.510 0.022 0.000 1.107 164 N CA 0.768 53.869 53.050 0.085 0.000 0.869 164 N CB -0.251 38.337 38.487 0.169 0.000 0.983 164 N HN 0.157 nan 8.380 nan 0.000 0.487 165 V N -0.556 119.322 119.914 -0.060 0.000 2.255 165 V HA -0.200 3.921 4.120 0.001 0.000 0.247 165 V C 2.530 178.518 176.094 -0.177 0.000 1.051 165 V CA 1.386 63.574 62.300 -0.186 0.000 1.018 165 V CB -0.740 30.817 31.823 -0.443 0.000 0.641 165 V HN 0.133 nan 8.190 nan 0.000 0.445 166 R N 1.011 121.426 120.500 -0.141 0.000 2.113 166 R HA -0.156 4.185 4.340 0.001 0.000 0.244 166 R C 2.615 178.873 176.300 -0.071 0.000 1.142 166 R CA 2.091 58.129 56.100 -0.104 0.000 0.953 166 R CB -1.166 29.091 30.300 -0.072 0.000 0.860 166 R HN 0.698 nan 8.270 nan 0.000 0.438 167 S N 0.819 116.502 115.700 -0.028 0.000 2.368 167 S HA -0.119 4.352 4.470 0.001 0.000 0.225 167 S C 2.133 176.725 174.600 -0.013 0.000 1.030 167 S CA 1.212 59.429 58.200 0.028 0.000 0.999 167 S CB -0.296 62.969 63.200 0.108 0.000 0.844 167 S HN 0.493 nan 8.310 nan 0.000 0.459 168 A N 1.825 124.555 122.820 -0.150 0.000 1.858 168 A HA -0.044 4.277 4.320 0.001 0.000 0.216 168 A C 2.137 179.497 177.584 -0.373 0.000 1.190 168 A CA 1.326 53.037 52.037 -0.544 0.000 0.617 168 A CB -0.824 17.703 19.000 -0.788 0.000 0.827 168 A HN 0.461 nan 8.150 nan 0.000 0.443 169 I N -0.015 120.406 120.570 -0.248 0.000 2.127 169 I HA -0.265 3.906 4.170 0.001 0.000 0.241 169 I C 1.926 177.984 176.117 -0.098 0.000 1.075 169 I CA 1.640 62.840 61.300 -0.168 0.000 1.334 169 I CB -0.654 37.258 38.000 -0.147 0.000 1.040 169 I HN 0.292 nan 8.210 nan 0.000 0.405 170 D N 0.607 120.965 120.400 -0.070 0.000 2.158 170 D HA -0.147 4.494 4.640 0.001 0.000 0.197 170 D C 2.301 178.600 176.300 -0.002 0.000 0.995 170 D CA 1.268 55.251 54.000 -0.028 0.000 0.846 170 D CB -0.183 40.609 40.800 -0.013 0.000 0.941 170 D HN 0.208 nan 8.370 nan 0.000 0.456 171 V N 0.512 120.432 119.914 0.011 0.000 2.302 171 V HA -0.148 3.973 4.120 0.001 0.000 0.243 171 V C 2.579 178.705 176.094 0.053 0.000 1.036 171 V CA 0.996 63.333 62.300 0.061 0.000 1.020 171 V CB -0.272 31.642 31.823 0.153 0.000 0.657 171 V HN 0.033 nan 8.190 nan 0.000 0.453 172 V N -1.061 118.862 119.914 0.015 0.000 2.725 172 V HA 0.077 4.198 4.120 0.001 0.000 0.247 172 V C 1.008 177.113 176.094 0.017 0.000 1.058 172 V CA 0.338 62.656 62.300 0.029 0.000 1.080 172 V CB -0.769 31.052 31.823 -0.003 0.000 0.713 172 V HN 0.613 nan 8.190 nan 0.000 0.465 173 R N -0.386 120.105 120.500 -0.016 0.000 3.146 173 R HA -0.133 4.208 4.340 0.001 0.000 0.250 173 R C -2.361 173.951 176.300 0.019 0.000 0.912 173 R CA 0.515 56.611 56.100 -0.006 0.000 0.633 173 R CB -2.196 28.110 30.300 0.010 0.000 1.180 173 R HN 0.466 nan 8.270 nan 0.000 0.464 174 P HA 0.064 nan 4.420 nan 0.000 0.281 174 P C 0.593 177.947 177.300 0.091 0.000 1.264 174 P CA -0.708 62.420 63.100 0.045 0.000 0.824 174 P CB 0.487 32.181 31.700 -0.010 0.000 1.092 175 F N 1.502 121.445 119.950 -0.012 0.000 2.095 175 F HA 0.027 4.554 4.527 0.001 0.000 0.298 175 F C 0.712 176.515 175.800 0.005 0.000 1.104 175 F CA 1.855 59.868 58.000 0.022 0.000 1.232 175 F CB -0.313 38.720 39.000 0.055 0.000 0.987 175 F HN 0.505 nan 8.300 nan 0.000 0.475 176 A N -0.526 122.320 122.820 0.043 0.000 2.569 176 A HA 0.665 4.986 4.320 0.001 0.000 0.290 176 A C -1.615 175.962 177.584 -0.012 0.000 1.136 176 A CA -0.467 51.543 52.037 -0.045 0.000 0.710 176 A CB 1.273 20.277 19.000 0.007 0.000 1.303 176 A HN 0.016 nan 8.150 nan 0.000 0.413 177 V N 0.908 120.839 119.914 0.028 0.000 2.680 177 V HA 0.548 4.669 4.120 0.001 0.000 0.309 177 V C -1.292 174.874 176.094 0.121 0.000 1.052 177 V CA -0.477 61.857 62.300 0.057 0.000 0.908 177 V CB 1.773 33.641 31.823 0.074 0.000 1.001 177 V HN 0.959 nan 8.190 nan 0.000 0.431 178 D N 3.533 123.986 120.400 0.088 0.000 2.481 178 D HA 0.646 5.286 4.640 0.001 0.000 0.244 178 D C -1.692 174.600 176.300 -0.013 0.000 1.057 178 D CA -0.157 53.877 54.000 0.056 0.000 0.848 178 D CB 2.438 43.275 40.800 0.060 0.000 1.388 178 D HN 0.430 nan 8.370 nan 0.000 0.475 179 V N 1.989 121.819 119.914 -0.140 0.000 3.178 179 V HA 0.534 4.655 4.120 0.001 0.000 0.302 179 V C -0.399 175.562 176.094 -0.223 0.000 1.262 179 V CA -0.044 62.091 62.300 -0.274 0.000 1.030 179 V CB 2.138 33.477 31.823 -0.807 0.000 1.074 179 V HN 0.743 nan 8.190 nan 0.000 0.438 180 S N 1.078 116.669 115.700 -0.182 0.000 4.948 180 S HA 0.062 4.533 4.470 0.001 0.000 0.154 180 S C 1.678 176.209 174.600 -0.116 0.000 1.026 180 S CA 1.036 59.156 58.200 -0.134 0.000 1.308 180 S CB -0.092 63.060 63.200 -0.081 0.000 1.915 180 S HN 1.502 nan 8.310 nan 0.000 0.680 181 S N 1.245 116.902 115.700 -0.071 0.000 2.481 181 S HA 0.146 4.617 4.470 0.001 0.000 0.231 181 S C 1.906 176.481 174.600 -0.042 0.000 0.996 181 S CA 1.168 59.342 58.200 -0.044 0.000 0.942 181 S CB -0.982 62.212 63.200 -0.010 0.000 0.768 181 S HN 0.723 nan 8.310 nan 0.000 0.520 182 G N 1.477 110.238 108.800 -0.065 0.000 2.498 182 G HA2 0.019 3.980 3.960 0.001 0.000 0.219 182 G HA3 0.019 3.980 3.960 0.001 0.000 0.219 182 G C 0.940 175.813 174.900 -0.044 0.000 1.119 182 G CA 0.917 45.996 45.100 -0.036 0.000 0.766 182 G HN 1.072 nan 8.290 nan 0.000 0.552 183 V N -2.545 117.312 119.914 -0.096 0.000 2.838 183 V HA 0.505 4.626 4.120 0.001 0.000 0.363 183 V C -0.414 175.642 176.094 -0.063 0.000 1.324 183 V CA -0.906 61.354 62.300 -0.068 0.000 1.220 183 V CB -0.100 31.655 31.823 -0.113 0.000 1.328 183 V HN 0.125 nan 8.190 nan 0.000 0.595 184 E N 0.453 120.617 120.200 -0.060 0.000 2.212 184 E HA 0.791 5.142 4.350 0.001 0.000 0.270 184 E C 0.790 177.342 176.600 -0.080 0.000 0.956 184 E CA -0.085 56.258 56.400 -0.095 0.000 0.825 184 E CB 2.362 32.008 29.700 -0.089 0.000 1.167 184 E HN 0.316 nan 8.360 nan 0.000 0.400 185 A N 2.715 125.425 122.820 -0.184 0.000 2.044 185 A HA 0.211 4.532 4.320 0.001 0.000 0.213 185 A C 0.052 177.708 177.584 0.120 0.000 1.169 185 A CA 0.736 52.725 52.037 -0.081 0.000 0.724 185 A CB -0.133 18.749 19.000 -0.197 0.000 0.840 185 A HN 0.512 nan 8.150 nan 0.000 0.463 186 F N -5.803 114.144 119.950 -0.006 0.000 2.793 186 F HA 0.543 5.070 4.527 0.001 0.000 0.316 186 F C -3.483 172.315 175.800 -0.004 0.000 1.147 186 F CA -2.614 55.384 58.000 -0.005 0.000 0.930 186 F CB -0.044 38.952 39.000 -0.007 0.000 1.277 186 F HN -0.284 nan 8.300 nan 0.000 0.443 187 P HA 0.156 nan 4.420 nan 0.000 0.259 187 P C 0.863 178.187 177.300 0.039 0.000 1.155 187 P CA 2.821 65.971 63.100 0.083 0.000 0.759 187 P CB 0.285 32.054 31.700 0.115 0.000 0.753 188 G N 1.696 110.477 108.800 -0.033 0.000 2.304 188 G HA2 -0.286 3.674 3.960 0.001 0.000 0.252 188 G HA3 -0.286 3.674 3.960 0.001 0.000 0.252 188 G C 0.232 175.052 174.900 -0.134 0.000 1.014 188 G CA 0.508 45.578 45.100 -0.050 0.000 0.619 188 G HN 0.681 nan 8.290 nan 0.000 0.525 189 K N 1.399 121.611 120.400 -0.312 0.000 2.307 189 K HA 0.594 4.915 4.320 0.001 0.000 0.263 189 K C 0.013 176.388 176.600 -0.375 0.000 0.973 189 K CA -0.839 55.181 56.287 -0.445 0.000 0.846 189 K CB 0.741 32.688 32.500 -0.921 0.000 1.100 189 K HN 0.034 nan 8.250 nan 0.000 0.438 190 K N 2.547 122.833 120.400 -0.190 0.000 2.174 190 K HA 0.120 4.441 4.320 0.001 0.000 0.275 190 K C -0.757 175.819 176.600 -0.041 0.000 1.015 190 K CA -0.536 55.693 56.287 -0.097 0.000 0.933 190 K CB 1.157 33.637 32.500 -0.032 0.000 1.025 190 K HN 0.661 nan 8.250 nan 0.000 0.463 191 D N 1.422 121.802 120.400 -0.034 0.000 2.365 191 D HA 0.047 4.687 4.640 0.001 0.000 0.237 191 D C 1.127 177.470 176.300 0.073 0.000 1.190 191 D CA 0.021 54.016 54.000 -0.009 0.000 0.867 191 D CB 0.282 41.078 40.800 -0.007 0.000 1.050 191 D HN 0.416 nan 8.370 nan 0.000 0.491 192 H N 2.134 121.083 119.070 -0.201 0.000 2.390 192 H HA -0.177 4.380 4.556 0.001 0.000 0.298 192 H C 1.001 176.330 175.328 0.001 0.000 1.106 192 H CA 1.107 56.963 56.048 -0.320 0.000 1.297 192 H CB 0.379 29.589 29.762 -0.921 0.000 1.375 192 H HN 0.520 nan 8.280 nan 0.000 0.509 193 D N -0.115 120.352 120.400 0.112 0.000 2.178 193 D HA -0.084 4.557 4.640 0.001 0.000 0.202 193 D C 2.105 178.486 176.300 0.135 0.000 0.974 193 D CA 0.912 54.989 54.000 0.128 0.000 0.841 193 D CB 0.167 41.011 40.800 0.073 0.000 0.953 193 D HN 0.102 nan 8.370 nan 0.000 0.478 194 S N -0.664 115.105 115.700 0.115 0.000 2.406 194 S HA -0.009 4.462 4.470 0.001 0.000 0.228 194 S C 2.014 176.710 174.600 0.160 0.000 1.020 194 S CA 0.315 58.586 58.200 0.118 0.000 0.965 194 S CB -0.055 63.191 63.200 0.076 0.000 0.798 194 S HN 0.327 nan 8.310 nan 0.000 0.488 195 I N 1.446 122.112 120.570 0.160 0.000 2.252 195 I HA -0.185 3.986 4.170 0.001 0.000 0.245 195 I C 2.548 178.778 176.117 0.189 0.000 1.102 195 I CA 1.127 62.526 61.300 0.166 0.000 1.385 195 I CB -0.277 37.826 38.000 0.172 0.000 1.064 195 I HN 0.232 nan 8.210 nan 0.000 0.414 196 K N 0.703 121.227 120.400 0.207 0.000 2.009 196 K HA -0.201 4.120 4.320 0.001 0.000 0.210 196 K C 2.304 178.964 176.600 0.100 0.000 1.049 196 K CA 1.528 57.893 56.287 0.130 0.000 0.929 196 K CB 0.030 32.637 32.500 0.177 0.000 0.714 196 K HN 0.108 nan 8.250 nan 0.000 0.440 197 M N -0.146 119.525 119.600 0.119 0.000 2.117 197 M HA -0.146 4.335 4.480 0.001 0.000 0.262 197 M C 2.123 178.470 176.300 0.078 0.000 1.065 197 M CA 1.350 56.701 55.300 0.085 0.000 1.114 197 M CB -0.911 31.743 32.600 0.090 0.000 1.361 197 M HN 0.165 nan 8.290 nan 0.000 0.408 198 F N 1.175 121.132 119.950 0.012 0.000 2.102 198 F HA -0.177 4.351 4.527 0.001 0.000 0.298 198 F C 2.149 177.939 175.800 -0.016 0.000 1.105 198 F CA 1.561 59.561 58.000 -0.000 0.000 1.239 198 F CB -0.202 38.800 39.000 0.003 0.000 0.991 198 F HN -0.010 nan 8.300 nan 0.000 0.474 199 I N 0.224 120.876 120.570 0.136 0.000 2.353 199 I HA -0.264 3.907 4.170 0.001 0.000 0.248 199 I C 2.467 178.539 176.117 -0.076 0.000 1.119 199 I CA 1.356 62.671 61.300 0.026 0.000 1.417 199 I CB -0.610 37.424 38.000 0.058 0.000 1.078 199 I HN 0.113 nan 8.210 nan 0.000 0.421 200 K N 1.435 121.804 120.400 -0.051 0.000 1.991 200 K HA -0.247 4.074 4.320 0.001 0.000 0.212 200 K C 1.932 178.472 176.600 -0.100 0.000 1.049 200 K CA 2.248 58.499 56.287 -0.061 0.000 0.932 200 K CB -0.106 32.376 32.500 -0.030 0.000 0.717 200 K HN 0.207 nan 8.250 nan 0.000 0.441 201 N N 0.851 119.471 118.700 -0.134 0.000 2.084 201 N HA -0.153 4.588 4.740 0.001 0.000 0.190 201 N C 1.755 177.136 175.510 -0.216 0.000 1.030 201 N CA 1.594 54.546 53.050 -0.164 0.000 0.849 201 N CB -0.773 37.604 38.487 -0.184 0.000 1.012 201 N HN 0.388 nan 8.380 nan 0.000 0.423 202 A N 1.491 124.109 122.820 -0.336 0.000 1.859 202 A HA -0.192 4.129 4.320 0.001 0.000 0.217 202 A C 1.920 179.389 177.584 -0.192 0.000 1.198 202 A CA 1.839 53.675 52.037 -0.336 0.000 0.629 202 A CB -0.503 18.222 19.000 -0.459 0.000 0.830 202 A HN 0.321 nan 8.150 nan 0.000 0.446 203 K N -1.281 119.031 120.400 -0.146 0.000 2.459 203 K HA 0.244 4.565 4.320 0.001 0.000 0.193 203 K C 0.640 177.187 176.600 -0.089 0.000 1.030 203 K CA 0.431 56.654 56.287 -0.106 0.000 1.026 203 K CB -0.153 32.294 32.500 -0.088 0.000 0.809 203 K HN 0.802 nan 8.250 nan 0.000 0.504 204 G N 2.068 110.812 108.800 -0.093 0.000 2.587 204 G HA2 -0.198 3.763 3.960 0.001 0.000 0.274 204 G HA3 -0.198 3.763 3.960 0.001 0.000 0.274 204 G C -0.645 174.221 174.900 -0.058 0.000 1.046 204 G CA -0.452 44.605 45.100 -0.072 0.000 1.308 204 G HN -0.008 nan 8.290 nan 0.000 0.529 205 L N 0.000 121.190 121.223 -0.056 0.000 2.949 205 L HA 0.000 4.341 4.340 0.001 0.000 0.249 205 L CA 0.000 54.813 54.840 -0.044 0.000 0.813 205 L CB 0.000 42.032 42.059 -0.046 0.000 0.961 205 L HN 0.000 nan 8.230 nan 0.000 0.502