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 3e5w_1_A DATA FIRST_RESID 3 DATA SEQUENCE SLIKENMRMM VVMEGSVNGY QFKCTGEGDG NPYMGTQTMR IKVVEGGPLP DATA SEQUENCE FAFDILATSF XXXSKTFIKH TKGIPDFFKQ SFPEGFTWER VTRYEDGGVF DATA SEQUENCE TVMQDTSLED GCLVYHAKVT GVNFPSNGAV MQKKTKGWEP STEMLYPADG DATA SEQUENCE GLRGYCQMAL NVDGGGYLFC SFETTYRSKK TDENFKMPGF HFVDHRLERL DATA SEQUENCE EESDKEMFVV QHEHAVAKFC DLPSKLGRL 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 3 S HA 0.000 nan 4.470 nan 0.000 0.327 3 S C 0.000 174.613 174.600 0.022 0.000 1.055 3 S CA 0.000 58.212 58.200 0.020 0.000 1.107 3 S CB 0.000 63.222 63.200 0.036 0.000 0.593 4 L N 0.077 121.318 121.223 0.030 0.000 2.109 4 L HA 0.155 4.496 4.340 0.001 0.000 0.207 4 L C 0.160 176.991 176.870 -0.064 0.000 1.086 4 L CA 0.989 55.827 54.840 -0.004 0.000 0.760 4 L CB -0.195 41.882 42.059 0.029 0.000 0.910 4 L HN 0.585 nan 8.230 nan 0.000 0.437 5 I N 1.743 122.293 120.570 -0.035 0.000 2.291 5 I HA 0.126 4.296 4.170 0.001 0.000 0.290 5 I C 0.306 176.494 176.117 0.117 0.000 1.050 5 I CA -0.057 61.202 61.300 -0.069 0.000 1.245 5 I CB 0.584 38.503 38.000 -0.135 0.000 1.405 5 I HN 0.114 nan 8.210 nan 0.000 0.478 6 K N 4.228 124.667 120.400 0.064 0.000 2.127 6 K HA 0.183 4.504 4.320 0.001 0.000 0.240 6 K C 0.849 177.572 176.600 0.205 0.000 1.024 6 K CA -0.637 55.717 56.287 0.111 0.000 0.918 6 K CB 1.301 33.825 32.500 0.041 0.000 1.108 6 K HN 0.231 nan 8.250 nan 0.000 0.485 7 E N 0.690 120.976 120.200 0.144 0.000 2.160 7 E HA -0.192 4.159 4.350 0.001 0.000 0.195 7 E C -0.162 176.534 176.600 0.161 0.000 0.991 7 E CA 1.376 57.881 56.400 0.175 0.000 0.810 7 E CB 0.005 29.744 29.700 0.066 0.000 0.742 7 E HN 0.490 nan 8.360 nan 0.000 0.466 8 N N -0.648 118.119 118.700 0.113 0.000 2.296 8 N HA 0.302 5.042 4.740 0.001 0.000 0.294 8 N C -1.424 174.146 175.510 0.100 0.000 1.033 8 N CA -0.537 52.581 53.050 0.114 0.000 0.839 8 N CB 0.722 39.259 38.487 0.084 0.000 1.395 8 N HN -0.157 nan 8.380 nan 0.000 0.479 9 M N 1.715 121.407 119.600 0.154 0.000 2.550 9 M HA 0.484 4.965 4.480 0.001 0.000 0.292 9 M C -0.548 175.870 176.300 0.197 0.000 1.221 9 M CA -0.422 54.960 55.300 0.137 0.000 0.873 9 M CB 2.289 34.928 32.600 0.065 0.000 1.727 9 M HN 0.501 nan 8.290 nan 0.000 0.459 10 R N 1.850 122.418 120.500 0.114 0.000 2.873 10 R HA 0.896 5.237 4.340 0.001 0.000 0.264 10 R C -0.582 175.740 176.300 0.036 0.000 1.026 10 R CA -0.790 55.352 56.100 0.071 0.000 1.002 10 R CB 2.519 32.835 30.300 0.025 0.000 1.174 10 R HN 0.743 nan 8.270 nan 0.000 0.488 11 M N 0.317 119.893 119.600 -0.040 0.000 2.531 11 M HA 0.521 5.002 4.480 0.001 0.000 0.286 11 M C -1.536 174.658 176.300 -0.177 0.000 1.232 11 M CA -0.760 54.428 55.300 -0.187 0.000 0.877 11 M CB 2.539 34.940 32.600 -0.331 0.000 1.726 11 M HN 0.477 nan 8.290 nan 0.000 0.463 12 M N 2.125 121.591 119.600 -0.224 0.000 2.393 12 M HA 0.788 5.269 4.480 0.001 0.000 0.299 12 M C -1.346 174.907 176.300 -0.078 0.000 1.103 12 M CA -0.900 54.341 55.300 -0.099 0.000 0.910 12 M CB 2.935 35.505 32.600 -0.051 0.000 1.659 12 M HN 0.607 nan 8.290 nan 0.000 0.445 13 V N 2.506 122.460 119.914 0.067 0.000 2.876 13 V HA 0.700 4.820 4.120 0.001 0.000 0.312 13 V C -0.913 175.319 176.094 0.230 0.000 1.085 13 V CA -0.803 61.628 62.300 0.220 0.000 0.945 13 V CB 2.584 34.667 31.823 0.433 0.000 1.017 13 V HN 0.649 nan 8.190 nan 0.000 0.428 14 V N 4.421 124.477 119.914 0.237 0.000 2.577 14 V HA 0.574 4.695 4.120 0.001 0.000 0.303 14 V C -0.431 175.814 176.094 0.251 0.000 1.042 14 V CA -0.357 62.065 62.300 0.204 0.000 0.872 14 V CB 1.756 33.621 31.823 0.069 0.000 0.998 14 V HN 0.917 nan 8.190 nan 0.000 0.423 15 M N 5.829 125.554 119.600 0.207 0.000 2.259 15 M HA 0.670 5.151 4.480 0.001 0.000 0.304 15 M C -1.191 175.088 176.300 -0.036 0.000 1.019 15 M CA -0.212 55.129 55.300 0.067 0.000 0.922 15 M CB 1.832 34.431 32.600 -0.003 0.000 1.600 15 M HN 0.864 nan 8.290 nan 0.000 0.433 16 E N 3.714 123.818 120.200 -0.161 0.000 2.340 16 E HA 0.888 5.238 4.350 0.001 0.000 0.273 16 E C -0.783 175.559 176.600 -0.429 0.000 0.891 16 E CA -1.069 55.142 56.400 -0.314 0.000 0.757 16 E CB 2.568 32.189 29.700 -0.132 0.000 1.231 16 E HN 0.916 nan 8.360 nan 0.000 0.439 17 G N 0.899 109.327 108.800 -0.619 0.000 2.404 17 G HA2 0.400 4.361 3.960 0.001 0.000 0.253 17 G HA3 0.400 4.361 3.960 0.001 0.000 0.253 17 G C -1.295 173.420 174.900 -0.309 0.000 1.253 17 G CA -0.121 44.732 45.100 -0.412 0.000 0.917 17 G HN 1.049 nan 8.290 nan 0.000 0.480 18 S N -1.886 113.821 115.700 0.011 0.000 2.579 18 S HA 0.799 5.270 4.470 0.001 0.000 0.272 18 S C -1.527 173.226 174.600 0.255 0.000 1.141 18 S CA -0.667 57.687 58.200 0.256 0.000 0.843 18 S CB 2.035 65.299 63.200 0.107 0.000 1.122 18 S HN 1.494 nan 8.310 nan 0.000 0.468 19 V N 2.396 122.430 119.914 0.200 0.000 2.482 19 V HA 0.501 4.621 4.120 0.001 0.000 0.295 19 V C -0.536 175.587 176.094 0.049 0.000 1.026 19 V CA -0.773 61.475 62.300 -0.086 0.000 0.856 19 V CB 0.956 32.243 31.823 -0.893 0.000 1.001 19 V HN 1.044 nan 8.190 nan 0.000 0.424 20 N N 3.870 122.632 118.700 0.103 0.000 2.721 20 N HA -0.212 4.529 4.740 0.001 0.000 0.249 20 N C 1.170 176.766 175.510 0.145 0.000 1.072 20 N CA 1.979 55.108 53.050 0.131 0.000 0.710 20 N CB -1.067 37.494 38.487 0.124 0.000 0.993 20 N HN 1.553 nan 8.380 nan 0.000 0.547 21 G N -1.893 106.990 108.800 0.139 0.000 2.199 21 G HA2 -0.384 3.576 3.960 0.001 0.000 0.254 21 G HA3 -0.384 3.576 3.960 0.001 0.000 0.254 21 G C -0.087 174.921 174.900 0.180 0.000 0.982 21 G CA 0.374 45.552 45.100 0.130 0.000 0.632 21 G HN 0.588 nan 8.290 nan 0.000 0.529 22 Y N 3.495 123.873 120.300 0.130 0.000 2.404 22 Y HA 0.543 5.094 4.550 0.001 0.000 0.344 22 Y C 0.673 176.745 175.900 0.286 0.000 0.995 22 Y CA -0.712 57.501 58.100 0.188 0.000 1.201 22 Y CB 0.608 39.200 38.460 0.219 0.000 1.151 22 Y HN 0.265 nan 8.280 nan 0.000 0.517 23 Q N 7.224 126.939 119.800 -0.142 0.000 2.299 23 Q HA 0.329 4.670 4.340 0.001 0.000 0.246 23 Q C -0.964 175.086 176.000 0.084 0.000 0.935 23 Q CA -0.189 55.603 55.803 -0.017 0.000 0.887 23 Q CB 1.744 30.418 28.738 -0.106 0.000 1.223 23 Q HN 0.747 nan 8.270 nan 0.000 0.439 24 F N -1.764 118.211 119.950 0.043 0.000 2.741 24 F HA 0.724 5.252 4.527 0.001 0.000 0.313 24 F C -1.354 174.522 175.800 0.126 0.000 1.153 24 F CA -1.241 56.836 58.000 0.128 0.000 0.931 24 F CB 1.963 41.150 39.000 0.313 0.000 1.335 24 F HN 0.357 nan 8.300 nan 0.000 0.460 25 K N 1.476 121.973 120.400 0.163 0.000 2.525 25 K HA 0.724 5.044 4.320 0.001 0.000 0.254 25 K C -2.266 174.502 176.600 0.280 0.000 0.934 25 K CA -0.399 55.924 56.287 0.060 0.000 0.802 25 K CB 2.241 34.761 32.500 0.033 0.000 1.295 25 K HN 0.998 nan 8.250 nan 0.000 0.433 26 C N 1.644 121.126 119.300 0.304 0.000 2.707 26 C HA 0.741 5.202 4.460 0.001 0.000 0.313 26 C C -0.443 174.741 174.990 0.324 0.000 1.209 26 C CA -0.480 58.779 59.018 0.401 0.000 1.635 26 C CB 1.580 29.717 27.740 0.661 0.000 2.206 26 C HN 0.894 nan 8.230 nan 0.000 0.485 27 T N -0.439 114.278 114.554 0.272 0.000 2.906 27 T HA 0.917 5.268 4.350 0.001 0.000 0.295 27 T C -0.484 174.327 174.700 0.185 0.000 1.061 27 T CA -0.335 61.893 62.100 0.213 0.000 1.000 27 T CB 2.029 70.979 68.868 0.137 0.000 1.103 27 T HN 1.355 nan 8.240 nan 0.000 0.486 28 G N 0.752 109.646 108.800 0.157 0.000 2.677 28 G HA2 0.650 4.611 3.960 0.001 0.000 0.291 28 G HA3 0.650 4.611 3.960 0.001 0.000 0.291 28 G C -1.948 172.989 174.900 0.060 0.000 1.435 28 G CA -1.046 44.106 45.100 0.086 0.000 0.826 28 G HN 1.036 nan 8.290 nan 0.000 0.491 29 E N -0.828 119.388 120.200 0.027 0.000 2.331 29 E HA 0.788 5.139 4.350 0.001 0.000 0.275 29 E C -0.059 176.533 176.600 -0.014 0.000 0.895 29 E CA -0.671 55.732 56.400 0.004 0.000 0.753 29 E CB 1.829 31.538 29.700 0.014 0.000 1.216 29 E HN 1.094 nan 8.360 nan 0.000 0.434 30 G N 0.850 109.627 108.800 -0.038 0.000 2.788 30 G HA2 0.696 4.656 3.960 0.001 0.000 0.293 30 G HA3 0.696 4.656 3.960 0.001 0.000 0.293 30 G C -1.697 173.169 174.900 -0.056 0.000 1.392 30 G CA -0.473 44.593 45.100 -0.057 0.000 0.810 30 G HN 0.849 nan 8.290 nan 0.000 0.508 31 D N -1.413 118.939 120.400 -0.081 0.000 2.655 31 D HA 0.618 5.259 4.640 0.001 0.000 0.229 31 D C -0.237 176.005 176.300 -0.096 0.000 1.229 31 D CA -0.370 53.611 54.000 -0.032 0.000 0.807 31 D CB 1.888 42.696 40.800 0.013 0.000 1.514 31 D HN 1.182 nan 8.370 nan 0.000 0.444 32 G N 0.048 108.875 108.800 0.046 0.000 2.548 32 G HA2 0.337 4.297 3.960 0.001 0.000 0.301 32 G HA3 0.337 4.297 3.960 0.001 0.000 0.301 32 G C -1.703 173.413 174.900 0.360 0.000 1.349 32 G CA -0.849 44.298 45.100 0.079 0.000 0.792 32 G HN 0.427 nan 8.290 nan 0.000 0.481 33 N N 1.133 120.028 118.700 0.325 0.000 2.696 33 N HA 0.302 5.042 4.740 0.001 0.000 0.246 33 N C -2.072 173.574 175.510 0.227 0.000 1.057 33 N CA -1.196 52.002 53.050 0.246 0.000 0.867 33 N CB 2.530 41.111 38.487 0.156 0.000 1.141 33 N HN 0.039 nan 8.380 nan 0.000 0.517 34 P HA -0.144 nan 4.420 nan 0.000 0.217 34 P C 0.718 177.805 177.300 -0.354 0.000 1.151 34 P CA 1.466 64.331 63.100 -0.391 0.000 0.849 34 P CB 0.100 31.318 31.700 -0.804 0.000 0.787 35 Y N -2.500 117.807 120.300 0.012 0.000 2.519 35 Y HA 0.066 4.617 4.550 0.001 0.000 0.287 35 Y C 2.234 178.162 175.900 0.047 0.000 1.128 35 Y CA 0.472 58.592 58.100 0.034 0.000 1.282 35 Y CB -0.567 37.903 38.460 0.017 0.000 1.027 35 Y HN -0.106 nan 8.280 nan 0.000 0.551 36 M N -1.167 118.518 119.600 0.140 0.000 2.509 36 M HA 0.299 4.780 4.480 0.001 0.000 0.250 36 M C 1.519 177.801 176.300 -0.029 0.000 1.132 36 M CA 0.896 56.240 55.300 0.073 0.000 1.080 36 M CB -0.794 31.843 32.600 0.061 0.000 1.408 36 M HN 0.373 nan 8.290 nan 0.000 0.484 37 G N 2.386 111.178 108.800 -0.013 0.000 2.176 37 G HA2 -0.216 3.745 3.960 0.001 0.000 0.252 37 G HA3 -0.216 3.745 3.960 0.001 0.000 0.252 37 G C 0.212 174.996 174.900 -0.195 0.000 1.024 37 G CA 0.648 45.715 45.100 -0.056 0.000 0.755 37 G HN 0.572 nan 8.290 nan 0.000 0.507 38 T N -2.542 111.927 114.554 -0.142 0.000 2.887 38 T HA 0.804 5.155 4.350 0.001 0.000 0.288 38 T C -0.610 173.969 174.700 -0.203 0.000 1.021 38 T CA 0.150 62.105 62.100 -0.242 0.000 1.000 38 T CB 2.509 71.282 68.868 -0.158 0.000 1.034 38 T HN 1.393 nan 8.240 nan 0.000 0.467 39 Q N 0.114 119.644 119.800 -0.449 0.000 2.527 39 Q HA 0.610 4.951 4.340 0.001 0.000 0.280 39 Q C -1.816 173.943 176.000 -0.401 0.000 0.977 39 Q CA -1.070 54.444 55.803 -0.481 0.000 0.837 39 Q CB 1.528 29.770 28.738 -0.825 0.000 1.454 39 Q HN 0.610 nan 8.270 nan 0.000 0.387 40 T N 1.833 116.257 114.554 -0.217 0.000 2.886 40 T HA 0.690 5.040 4.350 0.001 0.000 0.292 40 T C -1.211 173.430 174.700 -0.098 0.000 1.012 40 T CA -0.588 61.469 62.100 -0.071 0.000 0.982 40 T CB 1.417 70.316 68.868 0.053 0.000 1.018 40 T HN 0.659 nan 8.240 nan 0.000 0.451 41 M N 2.603 122.154 119.600 -0.082 0.000 2.327 41 M HA 0.538 5.019 4.480 0.001 0.000 0.298 41 M C -1.357 174.861 176.300 -0.137 0.000 1.065 41 M CA -0.445 54.802 55.300 -0.089 0.000 0.916 41 M CB 1.678 34.240 32.600 -0.063 0.000 1.630 41 M HN 0.404 nan 8.290 nan 0.000 0.442 42 R N 4.986 125.420 120.500 -0.110 0.000 2.246 42 R HA 0.692 5.032 4.340 0.001 0.000 0.332 42 R C -1.285 174.930 176.300 -0.142 0.000 0.974 42 R CA -0.270 55.740 56.100 -0.149 0.000 0.837 42 R CB 0.759 31.100 30.300 0.068 0.000 1.145 42 R HN 0.675 nan 8.270 nan 0.000 0.467 43 I N 2.438 122.812 120.570 -0.327 0.000 2.493 43 I HA 0.386 4.557 4.170 0.001 0.000 0.298 43 I C -0.227 175.852 176.117 -0.064 0.000 0.998 43 I CA -0.763 60.405 61.300 -0.220 0.000 1.137 43 I CB 1.872 39.617 38.000 -0.424 0.000 1.310 43 I HN 0.299 nan 8.210 nan 0.000 0.445 44 K N 4.290 124.759 120.400 0.116 0.000 2.378 44 K HA 0.593 4.914 4.320 0.001 0.000 0.252 44 K C -1.336 175.398 176.600 0.222 0.000 0.931 44 K CA -0.845 55.560 56.287 0.196 0.000 0.794 44 K CB 2.744 35.368 32.500 0.206 0.000 1.181 44 K HN 0.224 nan 8.250 nan 0.000 0.425 45 V N 3.787 123.835 119.914 0.224 0.000 2.389 45 V HA 0.003 4.124 4.120 0.001 0.000 0.264 45 V C 1.120 177.335 176.094 0.203 0.000 1.049 45 V CA -0.223 62.239 62.300 0.269 0.000 0.932 45 V CB 0.773 32.745 31.823 0.249 0.000 1.011 45 V HN 0.763 nan 8.190 nan 0.000 0.475 46 V N 1.542 121.576 119.914 0.200 0.000 3.354 46 V HA 0.359 4.480 4.120 0.001 0.000 0.258 46 V C 0.576 176.745 176.094 0.126 0.000 1.159 46 V CA 0.618 63.003 62.300 0.141 0.000 1.125 46 V CB -0.290 31.604 31.823 0.117 0.000 0.774 46 V HN 0.815 nan 8.190 nan 0.000 0.464 47 E N -0.203 120.094 120.200 0.162 0.000 2.290 47 E HA 0.575 4.925 4.350 0.001 0.000 0.274 47 E C 0.437 177.161 176.600 0.207 0.000 0.889 47 E CA -0.250 56.232 56.400 0.137 0.000 0.760 47 E CB 1.734 31.487 29.700 0.089 0.000 1.206 47 E HN 0.310 nan 8.360 nan 0.000 0.419 48 G N 2.110 111.016 108.800 0.177 0.000 2.176 48 G HA2 -0.237 3.724 3.960 0.001 0.000 0.253 48 G HA3 -0.237 3.724 3.960 0.001 0.000 0.253 48 G C 0.468 175.561 174.900 0.322 0.000 0.979 48 G CA -0.217 45.045 45.100 0.269 0.000 0.641 48 G HN 0.735 nan 8.290 nan 0.000 0.530 49 G N 0.684 109.603 108.800 0.198 0.000 2.444 49 G HA2 0.644 4.605 3.960 0.001 0.000 0.268 49 G HA3 0.644 4.605 3.960 0.001 0.000 0.268 49 G C -1.359 173.589 174.900 0.080 0.000 1.203 49 G CA -0.403 44.766 45.100 0.116 0.000 0.835 49 G HN 0.306 nan 8.290 nan 0.000 0.543 50 P HA 0.197 nan 4.420 nan 0.000 0.276 50 P C 0.011 177.239 177.300 -0.121 0.000 1.230 50 P CA -0.303 62.772 63.100 -0.041 0.000 0.776 50 P CB 1.176 32.842 31.700 -0.057 0.000 0.888 51 L N 5.487 126.565 121.223 -0.241 0.000 2.456 51 L HA 0.118 4.458 4.340 0.001 0.000 0.272 51 L C -0.938 175.572 176.870 -0.598 0.000 1.189 51 L CA -1.355 53.153 54.840 -0.553 0.000 0.846 51 L CB 0.053 41.475 42.059 -1.060 0.000 1.111 51 L HN 0.319 nan 8.230 nan 0.000 0.475 52 P HA 0.037 nan 4.420 nan 0.000 0.253 52 P C -0.640 176.514 177.300 -0.243 0.000 1.260 52 P CA 0.371 63.228 63.100 -0.405 0.000 0.800 52 P CB -0.125 31.306 31.700 -0.448 0.000 1.162 53 F N -2.026 117.756 119.950 -0.279 0.000 2.603 53 F HA 0.810 5.338 4.527 0.001 0.000 0.317 53 F C -0.447 175.217 175.800 -0.226 0.000 1.066 53 F CA -2.465 55.371 58.000 -0.273 0.000 0.941 53 F CB 0.467 39.247 39.000 -0.367 0.000 1.291 53 F HN -0.220 nan 8.300 nan 0.000 0.472 54 A N 2.001 124.825 122.820 0.008 0.000 2.524 54 A HA 0.154 4.475 4.320 0.001 0.000 0.250 54 A C 0.592 178.219 177.584 0.071 0.000 1.078 54 A CA -0.214 51.813 52.037 -0.016 0.000 0.761 54 A CB -0.677 18.294 19.000 -0.049 0.000 1.012 54 A HN 0.982 nan 8.150 nan 0.000 0.500 55 F N 1.898 121.793 119.950 -0.091 0.000 2.250 55 F HA -0.199 4.329 4.527 0.001 0.000 0.301 55 F C 1.587 177.437 175.800 0.083 0.000 1.077 55 F CA 2.171 60.163 58.000 -0.013 0.000 1.348 55 F CB 0.118 39.092 39.000 -0.043 0.000 1.040 55 F HN 0.722 nan 8.300 nan 0.000 0.509 56 D N 0.921 121.460 120.400 0.231 0.000 2.172 56 D HA -0.256 4.385 4.640 0.001 0.000 0.196 56 D C 2.241 178.738 176.300 0.329 0.000 0.999 56 D CA 1.986 56.135 54.000 0.248 0.000 0.856 56 D CB -0.572 40.190 40.800 -0.062 0.000 0.934 56 D HN 0.601 nan 8.370 nan 0.000 0.453 57 I N -2.114 118.493 120.570 0.062 0.000 2.916 57 I HA -0.122 4.049 4.170 0.001 0.000 0.267 57 I C 1.684 177.506 176.117 -0.491 0.000 1.263 57 I CA 0.897 62.128 61.300 -0.116 0.000 1.471 57 I CB -0.231 37.496 38.000 -0.455 0.000 1.089 57 I HN -0.082 nan 8.210 nan 0.000 0.468 58 L N 0.733 121.746 121.223 -0.349 0.000 2.513 58 L HA 0.302 4.643 4.340 0.001 0.000 0.222 58 L C 2.913 179.747 176.870 -0.061 0.000 1.096 58 L CA 0.506 55.137 54.840 -0.349 0.000 0.857 58 L CB -0.532 41.275 42.059 -0.420 0.000 1.026 58 L HN 0.261 nan 8.230 nan 0.000 0.469 59 A N 1.282 124.177 122.820 0.126 0.000 1.884 59 A HA -0.300 4.021 4.320 0.001 0.000 0.219 59 A C 2.375 180.044 177.584 0.142 0.000 1.197 59 A CA 2.792 55.007 52.037 0.297 0.000 0.637 59 A CB -1.154 18.084 19.000 0.398 0.000 0.827 59 A HN 0.495 nan 8.150 nan 0.000 0.450 60 T N -3.452 111.040 114.554 -0.102 0.000 3.163 60 T HA 0.072 4.423 4.350 0.001 0.000 0.260 60 T C 1.441 176.055 174.700 -0.144 0.000 1.156 60 T CA 1.398 63.354 62.100 -0.241 0.000 1.072 60 T CB -0.168 68.384 68.868 -0.527 0.000 0.937 60 T HN 0.258 nan 8.240 nan 0.000 0.528 61 S N -0.049 115.656 115.700 0.008 0.000 2.517 61 S HA 0.381 4.852 4.470 0.001 0.000 0.214 61 S C 0.142 174.792 174.600 0.084 0.000 0.991 61 S CA -0.468 57.836 58.200 0.173 0.000 0.906 61 S CB -0.133 63.144 63.200 0.128 0.000 0.789 61 S HN 0.526 nan 8.310 nan 0.000 0.513 67 K N 0.487 120.845 120.400 -0.070 0.000 2.360 67 K HA -0.009 4.312 4.320 0.001 0.000 0.201 67 K C 1.553 177.979 176.600 -0.290 0.000 1.046 67 K CA 1.119 57.090 56.287 -0.526 0.000 0.945 67 K CB -0.788 30.681 32.500 -1.717 0.000 0.750 67 K HN 0.517 nan 8.250 nan 0.000 0.464 68 T N 0.805 115.449 114.554 0.149 0.000 3.007 68 T HA -0.022 4.329 4.350 0.001 0.000 0.270 68 T C 0.369 174.931 174.700 -0.230 0.000 1.107 68 T CA 0.614 62.758 62.100 0.074 0.000 1.118 68 T CB -0.188 68.752 68.868 0.121 0.000 0.889 68 T HN 0.078 nan 8.240 nan 0.000 0.506 69 F N 1.704 121.656 119.950 0.004 0.000 2.640 69 F HA 0.477 5.005 4.527 0.001 0.000 0.331 69 F C 0.050 175.810 175.800 -0.067 0.000 1.200 69 F CA -0.889 57.084 58.000 -0.046 0.000 1.278 69 F CB -0.440 38.541 39.000 -0.032 0.000 1.571 69 F HN 0.001 nan 8.300 nan 0.000 0.576 70 I N 1.118 121.721 120.570 0.054 0.000 2.465 70 I HA 0.252 4.423 4.170 0.001 0.000 0.291 70 I C -0.107 176.043 176.117 0.055 0.000 1.014 70 I CA -1.101 60.211 61.300 0.020 0.000 1.093 70 I CB 2.145 40.147 38.000 0.003 0.000 1.267 70 I HN 0.098 nan 8.210 nan 0.000 0.431 71 K N 5.191 125.580 120.400 -0.017 0.000 2.322 71 K HA 0.326 4.647 4.320 0.001 0.000 0.283 71 K C -1.182 175.369 176.600 -0.082 0.000 1.042 71 K CA -0.141 56.167 56.287 0.036 0.000 0.958 71 K CB 0.520 33.048 32.500 0.047 0.000 0.984 71 K HN 0.531 nan 8.250 nan 0.000 0.473 72 H N 1.239 120.317 119.070 0.012 0.000 2.538 72 H HA 0.181 4.738 4.556 0.001 0.000 0.353 72 H C 0.481 175.820 175.328 0.018 0.000 1.109 72 H CA -0.410 55.630 56.048 -0.013 0.000 1.192 72 H CB 2.160 31.905 29.762 -0.028 0.000 1.555 72 H HN 0.848 nan 8.280 nan 0.000 0.518 73 T N -0.256 114.351 114.554 0.088 0.000 3.587 73 T HA 0.396 4.747 4.350 0.001 0.000 0.221 73 T C 0.031 174.783 174.700 0.087 0.000 0.921 73 T CA -0.171 61.978 62.100 0.082 0.000 1.426 73 T CB 0.372 69.278 68.868 0.064 0.000 1.340 73 T HN 0.330 nan 8.240 nan 0.000 0.423 74 K N -0.049 120.407 120.400 0.094 0.000 2.435 74 K HA 0.578 4.899 4.320 0.001 0.000 0.251 74 K C 0.425 177.139 176.600 0.189 0.000 0.954 74 K CA -0.430 55.930 56.287 0.122 0.000 0.820 74 K CB 1.861 34.438 32.500 0.128 0.000 1.292 74 K HN 0.627 nan 8.250 nan 0.000 0.436 75 G N 1.002 109.915 108.800 0.189 0.000 2.212 75 G HA2 -0.269 3.692 3.960 0.001 0.000 0.266 75 G HA3 -0.269 3.692 3.960 0.001 0.000 0.266 75 G C -0.017 175.004 174.900 0.203 0.000 0.978 75 G CA 0.286 45.559 45.100 0.289 0.000 0.632 75 G HN 0.482 nan 8.290 nan 0.000 0.537 76 I N 1.798 122.377 120.570 0.015 0.000 2.448 76 I HA 0.316 4.486 4.170 0.001 0.000 0.281 76 I C -2.338 173.736 176.117 -0.072 0.000 1.027 76 I CA -2.228 58.991 61.300 -0.136 0.000 1.111 76 I CB 2.068 39.807 38.000 -0.435 0.000 1.236 76 I HN -0.169 nan 8.210 nan 0.000 0.452 77 P HA 0.006 nan 4.420 nan 0.000 0.269 77 P C -0.581 176.578 177.300 -0.235 0.000 1.209 77 P CA -0.164 62.837 63.100 -0.165 0.000 0.776 77 P CB 0.611 32.211 31.700 -0.166 0.000 0.876 78 D N 2.140 122.308 120.400 -0.387 0.000 2.422 78 D HA 0.029 4.670 4.640 0.001 0.000 0.227 78 D C 0.743 176.842 176.300 -0.333 0.000 1.190 78 D CA -0.266 53.432 54.000 -0.502 0.000 0.905 78 D CB -0.210 40.184 40.800 -0.678 0.000 1.034 78 D HN 0.219 nan 8.370 nan 0.000 0.507 79 F N 3.571 123.250 119.950 -0.452 0.000 2.161 79 F HA -0.220 4.308 4.527 0.001 0.000 0.300 79 F C 1.152 176.631 175.800 -0.535 0.000 1.089 79 F CA 1.613 59.307 58.000 -0.510 0.000 1.282 79 F CB -0.056 38.489 39.000 -0.758 0.000 1.010 79 F HN 0.319 nan 8.300 nan 0.000 0.485 80 F N 0.396 120.291 119.950 -0.092 0.000 2.118 80 F HA -0.036 4.492 4.527 0.001 0.000 0.293 80 F C 2.337 178.126 175.800 -0.018 0.000 1.102 80 F CA 1.211 59.060 58.000 -0.253 0.000 1.247 80 F CB -0.900 37.909 39.000 -0.319 0.000 1.017 80 F HN -0.307 nan 8.300 nan 0.000 0.475 81 K N 0.247 120.755 120.400 0.180 0.000 2.209 81 K HA -0.191 4.129 4.320 0.001 0.000 0.204 81 K C 1.904 178.611 176.600 0.178 0.000 1.048 81 K CA 1.255 57.684 56.287 0.237 0.000 0.940 81 K CB -0.346 32.166 32.500 0.020 0.000 0.729 81 K HN 0.423 nan 8.250 nan 0.000 0.451 82 Q N -0.018 119.748 119.800 -0.057 0.000 2.369 82 Q HA -0.013 4.327 4.340 0.001 0.000 0.206 82 Q C 1.624 177.646 176.000 0.036 0.000 0.963 82 Q CA 0.728 56.450 55.803 -0.134 0.000 0.894 82 Q CB 0.254 28.639 28.738 -0.589 0.000 0.965 82 Q HN 0.159 nan 8.270 nan 0.000 0.475 83 S N 0.039 115.732 115.700 -0.011 0.000 2.522 83 S HA 0.027 4.497 4.470 0.001 0.000 0.227 83 S C 0.132 174.604 174.600 -0.213 0.000 0.986 83 S CA 0.285 58.418 58.200 -0.112 0.000 0.929 83 S CB 0.035 63.096 63.200 -0.231 0.000 0.769 83 S HN 0.167 nan 8.310 nan 0.000 0.529 84 F N 2.037 122.066 119.950 0.133 0.000 2.382 84 F HA 0.286 4.814 4.527 0.001 0.000 0.331 84 F C -1.114 174.727 175.800 0.069 0.000 1.121 84 F CA -2.200 55.862 58.000 0.104 0.000 1.183 84 F CB 0.403 39.462 39.000 0.098 0.000 1.207 84 F HN -0.089 nan 8.300 nan 0.000 0.555 85 P HA -0.053 nan 4.420 nan 0.000 0.231 85 P C 0.666 178.094 177.300 0.213 0.000 1.168 85 P CA 1.000 64.271 63.100 0.283 0.000 0.779 85 P CB 0.241 32.037 31.700 0.160 0.000 0.844 86 E N 0.332 120.580 120.200 0.081 0.000 2.118 86 E HA 0.099 4.450 4.350 0.001 0.000 0.195 86 E C 1.424 178.001 176.600 -0.040 0.000 0.992 86 E CA 1.401 57.810 56.400 0.015 0.000 0.804 86 E CB -0.798 28.889 29.700 -0.021 0.000 0.741 86 E HN 0.341 nan 8.360 nan 0.000 0.458 87 G N -0.618 108.047 108.800 -0.225 0.000 2.587 87 G HA2 -0.048 3.912 3.960 0.001 0.000 0.212 87 G HA3 -0.048 3.912 3.960 0.001 0.000 0.212 87 G C -0.458 174.364 174.900 -0.131 0.000 1.327 87 G CA -0.442 44.419 45.100 -0.398 0.000 0.898 87 G HN 0.406 nan 8.290 nan 0.000 0.551 88 F N -2.518 117.381 119.950 -0.086 0.000 2.779 88 F HA 0.885 5.413 4.527 0.001 0.000 0.316 88 F C -0.016 175.870 175.800 0.143 0.000 1.164 88 F CA -0.275 57.756 58.000 0.052 0.000 0.924 88 F CB 1.308 40.413 39.000 0.175 0.000 1.348 88 F HN 1.337 nan 8.300 nan 0.000 0.467 89 T N -1.285 113.530 114.554 0.435 0.000 2.916 89 T HA 0.731 5.082 4.350 0.001 0.000 0.292 89 T C -1.576 173.448 174.700 0.540 0.000 1.064 89 T CA -0.601 61.660 62.100 0.268 0.000 1.011 89 T CB 2.273 71.184 68.868 0.072 0.000 1.152 89 T HN 1.318 nan 8.240 nan 0.000 0.510 90 W N 1.435 122.859 121.300 0.207 0.000 3.129 90 W HA 0.690 5.350 4.660 0.001 0.000 0.333 90 W C -1.326 175.148 176.519 -0.075 0.000 1.141 90 W CA -0.977 56.422 57.345 0.089 0.000 1.224 90 W CB 1.148 30.730 29.460 0.203 0.000 1.393 90 W HN 1.033 nan 8.180 nan 0.000 0.499 91 E N 3.237 123.518 120.200 0.135 0.000 2.272 91 E HA 0.762 5.113 4.350 0.001 0.000 0.269 91 E C -1.491 175.142 176.600 0.055 0.000 0.877 91 E CA -1.093 55.302 56.400 -0.009 0.000 0.755 91 E CB 3.486 33.143 29.700 -0.072 0.000 1.192 91 E HN 0.597 nan 8.360 nan 0.000 0.422 92 R N 1.584 122.121 120.500 0.062 0.000 2.680 92 R HA 0.547 4.888 4.340 0.001 0.000 0.269 92 R C -2.167 174.141 176.300 0.013 0.000 1.026 92 R CA -0.858 55.270 56.100 0.046 0.000 0.889 92 R CB 2.618 32.986 30.300 0.114 0.000 1.241 92 R HN 0.445 nan 8.270 nan 0.000 0.463 93 V N 2.511 122.442 119.914 0.028 0.000 2.525 93 V HA 0.529 4.649 4.120 0.001 0.000 0.299 93 V C -1.330 174.835 176.094 0.118 0.000 1.034 93 V CA -0.112 62.219 62.300 0.052 0.000 0.863 93 V CB 2.067 33.909 31.823 0.032 0.000 0.999 93 V HN 0.861 nan 8.190 nan 0.000 0.423 94 T N 7.573 122.218 114.554 0.153 0.000 2.771 94 T HA 0.501 4.852 4.350 0.001 0.000 0.281 94 T C -0.374 174.425 174.700 0.164 0.000 0.982 94 T CA -0.299 61.904 62.100 0.172 0.000 0.978 94 T CB 0.880 69.838 68.868 0.151 0.000 0.930 94 T HN 0.773 nan 8.240 nan 0.000 0.447 95 R N 2.855 123.397 120.500 0.070 0.000 2.343 95 R HA 0.414 4.755 4.340 0.001 0.000 0.320 95 R C -1.277 175.029 176.300 0.010 0.000 0.956 95 R CA -0.584 55.567 56.100 0.085 0.000 0.836 95 R CB 0.584 30.935 30.300 0.084 0.000 1.151 95 R HN 0.542 nan 8.270 nan 0.000 0.450 96 Y N 1.930 122.252 120.300 0.037 0.000 2.301 96 Y HA 0.025 4.576 4.550 0.001 0.000 0.325 96 Y C 1.517 177.480 175.900 0.105 0.000 1.203 96 Y CA -0.183 57.964 58.100 0.078 0.000 1.255 96 Y CB 1.460 39.958 38.460 0.064 0.000 1.232 96 Y HN 0.674 nan 8.280 nan 0.000 0.501 97 E N -0.246 120.147 120.200 0.322 0.000 2.331 97 E HA -0.213 4.138 4.350 0.001 0.000 0.199 97 E C 0.135 176.842 176.600 0.180 0.000 1.008 97 E CA 1.578 58.142 56.400 0.274 0.000 0.843 97 E CB -0.160 29.733 29.700 0.321 0.000 0.761 97 E HN 0.729 nan 8.360 nan 0.000 0.507 98 D N -0.810 119.696 120.400 0.177 0.000 2.388 98 D HA 0.167 4.807 4.640 0.001 0.000 0.221 98 D C 1.224 177.548 176.300 0.039 0.000 1.133 98 D CA 0.236 54.298 54.000 0.102 0.000 0.831 98 D CB 0.618 41.481 40.800 0.104 0.000 0.962 98 D HN 0.308 nan 8.370 nan 0.000 0.502 99 G N -0.613 108.201 108.800 0.023 0.000 2.284 99 G HA2 -0.162 3.799 3.960 0.001 0.000 0.216 99 G HA3 -0.162 3.799 3.960 0.001 0.000 0.216 99 G C 0.744 175.527 174.900 -0.194 0.000 1.009 99 G CA -0.172 44.898 45.100 -0.049 0.000 0.625 99 G HN 0.762 nan 8.290 nan 0.000 0.501 100 G N -0.147 108.409 108.800 -0.406 0.000 2.380 100 G HA2 0.542 4.503 3.960 0.001 0.000 0.242 100 G HA3 0.542 4.503 3.960 0.001 0.000 0.242 100 G C -0.325 174.186 174.900 -0.650 0.000 1.298 100 G CA 0.709 45.076 45.100 -1.222 0.000 0.878 100 G HN 1.129 nan 8.290 nan 0.000 0.542 101 V N 2.688 122.277 119.914 -0.542 0.000 2.577 101 V HA 0.477 4.597 4.120 0.001 0.000 0.303 101 V C -1.121 175.130 176.094 0.262 0.000 1.042 101 V CA -0.697 61.600 62.300 -0.004 0.000 0.872 101 V CB 1.776 33.598 31.823 -0.003 0.000 0.998 101 V HN 0.670 nan 8.190 nan 0.000 0.423 102 F N 3.304 123.397 119.950 0.238 0.000 2.460 102 F HA 0.680 5.208 4.527 0.001 0.000 0.341 102 F C 0.260 176.120 175.800 0.100 0.000 1.130 102 F CA -0.029 58.114 58.000 0.239 0.000 0.962 102 F CB 1.739 40.946 39.000 0.344 0.000 1.171 102 F HN 0.476 nan 8.300 nan 0.000 0.436 103 T N 5.390 119.764 114.554 -0.300 0.000 2.823 103 T HA 0.740 5.090 4.350 0.001 0.000 0.279 103 T C -0.944 173.523 174.700 -0.388 0.000 0.998 103 T CA -0.620 61.341 62.100 -0.232 0.000 0.994 103 T CB 1.758 70.533 68.868 -0.155 0.000 0.960 103 T HN 0.296 nan 8.240 nan 0.000 0.448 104 V N 3.209 122.975 119.914 -0.245 0.000 2.925 104 V HA 0.692 4.812 4.120 0.001 0.000 0.311 104 V C -0.849 175.021 176.094 -0.374 0.000 1.104 104 V CA -1.000 61.105 62.300 -0.326 0.000 0.954 104 V CB 2.084 33.775 31.823 -0.220 0.000 1.022 104 V HN 0.860 nan 8.190 nan 0.000 0.427 105 M N 4.198 123.512 119.600 -0.476 0.000 2.142 105 M HA 0.539 5.019 4.480 0.001 0.000 0.299 105 M C -1.139 174.761 176.300 -0.667 0.000 0.960 105 M CA -0.073 54.937 55.300 -0.484 0.000 0.920 105 M CB 1.564 33.965 32.600 -0.332 0.000 1.541 105 M HN 0.744 nan 8.290 nan 0.000 0.429 106 Q N 2.978 122.231 119.800 -0.912 0.000 2.365 106 Q HA 0.390 4.731 4.340 0.001 0.000 0.269 106 Q C -1.854 173.813 176.000 -0.556 0.000 1.061 106 Q CA -0.256 54.978 55.803 -0.948 0.000 0.816 106 Q CB 2.098 29.734 28.738 -1.837 0.000 1.325 106 Q HN 0.878 nan 8.270 nan 0.000 0.446 107 D N 1.977 122.183 120.400 -0.323 0.000 2.375 107 D HA 0.388 5.029 4.640 0.001 0.000 0.247 107 D C -1.242 174.995 176.300 -0.106 0.000 1.061 107 D CA -0.185 53.715 54.000 -0.166 0.000 0.834 107 D CB 1.563 42.323 40.800 -0.067 0.000 1.247 107 D HN 0.371 nan 8.370 nan 0.000 0.489 108 T N 2.082 116.510 114.554 -0.210 0.000 2.786 108 T HA 0.433 4.783 4.350 0.001 0.000 0.283 108 T C -0.200 174.447 174.700 -0.089 0.000 0.992 108 T CA -0.588 61.400 62.100 -0.187 0.000 0.954 108 T CB 1.268 69.682 68.868 -0.757 0.000 0.934 108 T HN 0.441 nan 8.240 nan 0.000 0.440 109 S N 2.784 118.560 115.700 0.127 0.000 2.704 109 S HA 0.868 5.339 4.470 0.001 0.000 0.296 109 S C -1.374 173.380 174.600 0.256 0.000 1.138 109 S CA -1.015 57.287 58.200 0.170 0.000 0.875 109 S CB 1.630 64.888 63.200 0.097 0.000 1.151 109 S HN 0.482 nan 8.310 nan 0.000 0.500 110 L N 0.926 122.291 121.223 0.237 0.000 2.372 110 L HA 0.773 5.113 4.340 0.001 0.000 0.274 110 L C -1.299 175.616 176.870 0.076 0.000 0.988 110 L CA -0.153 54.764 54.840 0.127 0.000 0.833 110 L CB 1.526 43.645 42.059 0.099 0.000 1.236 110 L HN 0.868 nan 8.230 nan 0.000 0.410 111 E N 3.096 123.316 120.200 0.034 0.000 2.218 111 E HA 0.456 4.806 4.350 0.001 0.000 0.263 111 E C -0.919 175.685 176.600 0.006 0.000 0.879 111 E CA -0.101 56.312 56.400 0.023 0.000 0.762 111 E CB 1.067 30.779 29.700 0.018 0.000 1.166 111 E HN 0.560 nan 8.360 nan 0.000 0.415 112 D N 3.484 123.889 120.400 0.007 0.000 2.751 112 D HA -0.215 4.426 4.640 0.001 0.000 0.233 112 D C 0.758 177.054 176.300 -0.007 0.000 1.149 112 D CA 1.682 55.683 54.000 0.001 0.000 0.682 112 D CB -1.193 39.607 40.800 0.000 0.000 1.068 112 D HN 0.896 nan 8.370 nan 0.000 0.429 113 G N -1.181 107.610 108.800 -0.015 0.000 2.162 113 G HA2 -0.350 3.610 3.960 0.001 0.000 0.260 113 G HA3 -0.350 3.610 3.960 0.001 0.000 0.260 113 G C 0.496 175.373 174.900 -0.040 0.000 0.976 113 G CA 0.472 45.554 45.100 -0.031 0.000 0.655 113 G HN 0.886 nan 8.290 nan 0.000 0.533 114 C N 1.076 120.356 119.300 -0.033 0.000 2.382 114 C HA 0.773 5.234 4.460 0.001 0.000 0.327 114 C C 0.893 175.855 174.990 -0.048 0.000 1.250 114 C CA -1.300 57.696 59.018 -0.036 0.000 1.707 114 C CB 0.199 27.922 27.740 -0.028 0.000 2.272 114 C HN 0.428 nan 8.230 nan 0.000 0.506 115 L N 5.733 126.918 121.223 -0.064 0.000 2.367 115 L HA 0.468 4.809 4.340 0.001 0.000 0.275 115 L C -0.224 176.549 176.870 -0.162 0.000 1.129 115 L CA -0.041 54.764 54.840 -0.059 0.000 0.839 115 L CB 1.058 43.120 42.059 0.005 0.000 1.133 115 L HN 0.445 nan 8.230 nan 0.000 0.453 116 V N 3.567 123.462 119.914 -0.033 0.000 2.444 116 V HA 0.374 4.495 4.120 0.001 0.000 0.294 116 V C -0.832 175.381 176.094 0.199 0.000 1.022 116 V CA -0.698 61.591 62.300 -0.017 0.000 0.850 116 V CB 1.309 33.148 31.823 0.026 0.000 0.992 116 V HN 0.335 nan 8.190 nan 0.000 0.426 117 Y N 3.068 123.429 120.300 0.102 0.000 2.377 117 Y HA 0.659 5.210 4.550 0.001 0.000 0.339 117 Y C -0.004 175.975 175.900 0.131 0.000 1.011 117 Y CA -1.520 56.645 58.100 0.108 0.000 1.093 117 Y CB 1.357 39.916 38.460 0.165 0.000 1.201 117 Y HN 0.700 nan 8.280 nan 0.000 0.455 118 H N 1.792 120.923 119.070 0.101 0.000 2.800 118 H HA 0.762 5.319 4.556 0.001 0.000 0.322 118 H C -1.512 173.746 175.328 -0.117 0.000 0.979 118 H CA -1.119 54.928 56.048 -0.003 0.000 1.277 118 H CB 0.923 30.666 29.762 -0.032 0.000 1.484 118 H HN 0.756 nan 8.280 nan 0.000 0.512 119 A N 5.360 128.107 122.820 -0.122 0.000 2.303 119 A HA 0.525 4.846 4.320 0.001 0.000 0.320 119 A C -0.585 176.756 177.584 -0.405 0.000 1.192 119 A CA -0.865 50.963 52.037 -0.349 0.000 0.821 119 A CB 0.526 19.366 19.000 -0.267 0.000 1.188 119 A HN 0.676 nan 8.150 nan 0.000 0.492 120 K N 2.080 122.185 120.400 -0.491 0.000 2.316 120 K HA 0.499 4.819 4.320 0.001 0.000 0.267 120 K C -0.535 175.839 176.600 -0.375 0.000 1.025 120 K CA -0.475 55.563 56.287 -0.415 0.000 0.896 120 K CB 1.701 33.950 32.500 -0.418 0.000 1.124 120 K HN 0.632 nan 8.250 nan 0.000 0.451 121 V N -0.297 119.411 119.914 -0.343 0.000 2.815 121 V HA 0.705 4.826 4.120 0.001 0.000 0.314 121 V C -0.588 175.264 176.094 -0.403 0.000 1.064 121 V CA -0.370 61.668 62.300 -0.436 0.000 0.952 121 V CB 2.052 33.667 31.823 -0.348 0.000 1.020 121 V HN 0.634 nan 8.190 nan 0.000 0.439 122 T N 3.064 117.283 114.554 -0.559 0.000 3.143 122 T HA 0.683 5.033 4.350 0.001 0.000 0.312 122 T C -0.040 174.464 174.700 -0.327 0.000 0.986 122 T CA 0.009 61.915 62.100 -0.323 0.000 1.024 122 T CB 1.105 69.848 68.868 -0.207 0.000 1.030 122 T HN 1.342 nan 8.240 nan 0.000 0.448 123 G N 1.747 110.510 108.800 -0.063 0.000 2.372 123 G HA2 0.697 4.658 3.960 0.001 0.000 0.323 123 G HA3 0.697 4.658 3.960 0.001 0.000 0.323 123 G C -0.384 174.682 174.900 0.277 0.000 1.152 123 G CA -0.761 44.521 45.100 0.303 0.000 0.906 123 G HN 0.920 nan 8.290 nan 0.000 0.460 124 V N 0.191 120.274 119.914 0.283 0.000 3.007 124 V HA 0.658 4.778 4.120 0.001 0.000 0.311 124 V C 0.208 176.324 176.094 0.037 0.000 1.120 124 V CA -1.172 61.214 62.300 0.143 0.000 0.980 124 V CB 1.871 33.723 31.823 0.049 0.000 1.033 124 V HN 0.747 nan 8.190 nan 0.000 0.429 125 N N -0.001 118.728 118.700 0.049 0.000 2.741 125 N HA -0.204 4.537 4.740 0.001 0.000 0.251 125 N C -0.550 174.910 175.510 -0.083 0.000 1.112 125 N CA 1.290 54.327 53.050 -0.022 0.000 0.750 125 N CB -1.716 36.732 38.487 -0.065 0.000 1.119 125 N HN 0.798 nan 8.380 nan 0.000 0.561 126 F N 2.143 122.083 119.950 -0.016 0.000 2.506 126 F HA 0.176 4.704 4.527 0.001 0.000 0.371 126 F C -1.196 174.591 175.800 -0.023 0.000 1.078 126 F CA -1.353 56.620 58.000 -0.046 0.000 1.195 126 F CB 0.308 39.246 39.000 -0.104 0.000 1.099 126 F HN -0.095 nan 8.300 nan 0.000 0.548 127 P HA -0.022 nan 4.420 nan 0.000 0.264 127 P C 0.339 177.686 177.300 0.079 0.000 1.193 127 P CA 0.254 63.396 63.100 0.071 0.000 0.763 127 P CB 0.995 32.725 31.700 0.051 0.000 0.810 128 S N 2.459 118.195 115.700 0.059 0.000 2.387 128 S HA -0.182 4.289 4.470 0.001 0.000 0.230 128 S C 1.265 175.886 174.600 0.035 0.000 1.035 128 S CA 1.763 59.991 58.200 0.047 0.000 1.014 128 S CB -0.586 62.636 63.200 0.037 0.000 0.836 128 S HN 0.592 nan 8.310 nan 0.000 0.466 129 N N 0.564 119.284 118.700 0.033 0.000 2.235 129 N HA 0.257 4.997 4.740 0.001 0.000 0.209 129 N C 0.325 175.851 175.510 0.027 0.000 1.122 129 N CA -0.052 53.013 53.050 0.024 0.000 0.845 129 N CB 0.516 39.015 38.487 0.020 0.000 1.004 129 N HN 0.316 nan 8.380 nan 0.000 0.499 130 G N -0.891 107.933 108.800 0.040 0.000 2.599 130 G HA2 0.406 4.367 3.960 0.001 0.000 0.264 130 G HA3 0.406 4.367 3.960 0.001 0.000 0.264 130 G C 1.014 175.931 174.900 0.028 0.000 1.200 130 G CA -0.122 45.005 45.100 0.046 0.000 0.896 130 G HN 0.192 nan 8.290 nan 0.000 0.536 131 A N 0.058 122.892 122.820 0.023 0.000 1.940 131 A HA -0.049 4.271 4.320 0.001 0.000 0.219 131 A C 2.515 180.084 177.584 -0.026 0.000 1.176 131 A CA 1.998 54.031 52.037 -0.006 0.000 0.631 131 A CB -0.553 18.440 19.000 -0.011 0.000 0.814 131 A HN 0.533 nan 8.150 nan 0.000 0.446 132 V N -0.243 119.659 119.914 -0.020 0.000 2.261 132 V HA -0.267 3.853 4.120 0.001 0.000 0.246 132 V C 2.590 178.651 176.094 -0.056 0.000 1.047 132 V CA 2.047 64.302 62.300 -0.075 0.000 1.015 132 V CB -0.600 31.130 31.823 -0.156 0.000 0.642 132 V HN 0.518 nan 8.190 nan 0.000 0.446 133 M N -0.690 118.900 119.600 -0.017 0.000 2.394 133 M HA -0.032 4.449 4.480 0.001 0.000 0.264 133 M C 1.868 178.156 176.300 -0.020 0.000 1.073 133 M CA 1.187 56.483 55.300 -0.006 0.000 1.111 133 M CB -0.951 31.665 32.600 0.027 0.000 1.401 133 M HN 0.343 nan 8.290 nan 0.000 0.448 134 Q N 0.543 120.331 119.800 -0.021 0.000 2.360 134 Q HA 0.106 4.447 4.340 0.001 0.000 0.202 134 Q C 0.016 175.990 176.000 -0.044 0.000 0.915 134 Q CA 0.062 55.848 55.803 -0.028 0.000 0.943 134 Q CB 0.196 28.923 28.738 -0.018 0.000 1.064 134 Q HN 0.455 nan 8.270 nan 0.000 0.511 135 K N 0.712 121.080 120.400 -0.053 0.000 3.150 135 K HA -0.194 4.127 4.320 0.001 0.000 0.267 135 K C -0.194 176.370 176.600 -0.061 0.000 1.028 135 K CA 0.536 56.784 56.287 -0.065 0.000 0.753 135 K CB -1.055 31.398 32.500 -0.078 0.000 1.288 135 K HN 0.141 nan 8.250 nan 0.000 0.473 136 K N 0.636 121.001 120.400 -0.058 0.000 2.699 136 K HA 0.033 4.353 4.320 0.001 0.000 0.210 136 K C 0.330 176.884 176.600 -0.078 0.000 1.076 136 K CA 0.113 56.364 56.287 -0.060 0.000 1.109 136 K CB 0.814 33.286 32.500 -0.047 0.000 0.862 136 K HN 0.385 nan 8.250 nan 0.000 0.470 137 T N -1.584 112.914 114.554 -0.093 0.000 2.928 137 T HA 0.367 4.717 4.350 0.001 0.000 0.284 137 T C 0.202 174.825 174.700 -0.129 0.000 1.008 137 T CA -0.776 61.244 62.100 -0.133 0.000 1.057 137 T CB 1.526 70.288 68.868 -0.177 0.000 1.018 137 T HN 0.022 nan 8.240 nan 0.000 0.493 138 K N 1.445 121.753 120.400 -0.153 0.000 3.278 138 K HA 0.517 4.838 4.320 0.001 0.000 0.200 138 K C 0.339 176.872 176.600 -0.110 0.000 1.107 138 K CA -0.611 55.607 56.287 -0.114 0.000 0.923 138 K CB 0.669 33.111 32.500 -0.097 0.000 0.787 138 K HN 1.232 nan 8.250 nan 0.000 0.481 139 G N 0.885 109.584 108.800 -0.167 0.000 2.712 139 G HA2 -0.234 3.727 3.960 0.001 0.000 0.686 139 G HA3 -0.234 3.727 3.960 0.001 0.000 0.686 139 G C -1.052 173.754 174.900 -0.156 0.000 1.321 139 G CA -1.074 43.953 45.100 -0.121 0.000 0.813 139 G HN 0.224 nan 8.290 nan 0.000 0.599 140 W N 0.688 122.053 121.300 0.109 0.000 2.303 140 W HA 0.613 5.274 4.660 0.001 0.000 0.334 140 W C 0.830 177.420 176.519 0.118 0.000 1.197 140 W CA -0.592 56.824 57.345 0.118 0.000 1.262 140 W CB 0.824 30.343 29.460 0.097 0.000 1.153 140 W HN 0.525 nan 8.180 nan 0.000 0.596 141 E N 2.441 122.885 120.200 0.407 0.000 2.314 141 E HA 0.277 4.628 4.350 0.001 0.000 0.262 141 E C -1.879 174.853 176.600 0.219 0.000 1.093 141 E CA -1.647 54.907 56.400 0.256 0.000 0.908 141 E CB -0.195 29.611 29.700 0.177 0.000 1.091 141 E HN 0.062 nan 8.360 nan 0.000 0.425 142 P HA 0.063 nan 4.420 nan 0.000 0.273 142 P C -0.498 176.852 177.300 0.083 0.000 1.250 142 P CA -0.154 63.014 63.100 0.114 0.000 0.793 142 P CB 0.693 32.440 31.700 0.079 0.000 1.011 143 S N -1.615 114.130 115.700 0.076 0.000 2.625 143 S HA 0.597 5.067 4.470 0.001 0.000 0.271 143 S C -1.089 173.552 174.600 0.069 0.000 1.161 143 S CA -0.638 57.586 58.200 0.040 0.000 0.820 143 S CB 1.179 64.367 63.200 -0.021 0.000 1.137 143 S HN 0.326 nan 8.310 nan 0.000 0.470 144 T N 1.401 115.976 114.554 0.035 0.000 2.815 144 T HA 0.498 4.849 4.350 0.001 0.000 0.289 144 T C -0.916 173.835 174.700 0.086 0.000 1.000 144 T CA -0.432 61.701 62.100 0.054 0.000 0.958 144 T CB 1.265 70.114 68.868 -0.032 0.000 0.944 144 T HN 0.694 nan 8.240 nan 0.000 0.442 145 E N 3.571 123.858 120.200 0.146 0.000 2.266 145 E HA 0.500 4.851 4.350 0.001 0.000 0.277 145 E C -0.814 175.837 176.600 0.085 0.000 1.018 145 E CA -0.617 55.834 56.400 0.086 0.000 0.840 145 E CB 1.027 30.819 29.700 0.153 0.000 1.082 145 E HN 0.524 nan 8.360 nan 0.000 0.395 146 M N 5.454 125.073 119.600 0.032 0.000 2.227 146 M HA 0.356 4.837 4.480 0.001 0.000 0.335 146 M C -1.950 174.184 176.300 -0.276 0.000 1.053 146 M CA -0.688 54.531 55.300 -0.135 0.000 0.973 146 M CB 0.618 33.291 32.600 0.121 0.000 1.623 146 M HN 0.468 nan 8.290 nan 0.000 0.434 147 L N 6.006 126.838 121.223 -0.650 0.000 2.354 147 L HA 0.765 5.106 4.340 0.001 0.000 0.264 147 L C -1.292 175.335 176.870 -0.404 0.000 1.008 147 L CA -0.573 53.925 54.840 -0.570 0.000 0.819 147 L CB 2.164 43.815 42.059 -0.680 0.000 1.339 147 L HN 0.728 nan 8.230 nan 0.000 0.420 148 Y N -0.199 120.000 120.300 -0.168 0.000 2.620 148 Y HA 0.684 5.235 4.550 0.001 0.000 0.331 148 Y C -3.099 172.803 175.900 0.004 0.000 1.173 148 Y CA -2.535 55.561 58.100 -0.006 0.000 1.076 148 Y CB 0.922 39.490 38.460 0.180 0.000 1.336 148 Y HN 0.280 nan 8.280 nan 0.000 0.459 149 P HA 0.469 nan 4.420 nan 0.000 0.271 149 P C -0.771 176.640 177.300 0.184 0.000 1.216 149 P CA 0.450 63.632 63.100 0.137 0.000 0.776 149 P CB 1.284 33.076 31.700 0.153 0.000 0.881 150 A N 1.916 124.778 122.820 0.070 0.000 2.599 150 A HA 0.448 4.769 4.320 0.001 0.000 0.294 150 A C -0.568 177.031 177.584 0.024 0.000 1.055 150 A CA -0.541 51.543 52.037 0.079 0.000 0.683 150 A CB 0.412 19.465 19.000 0.089 0.000 1.278 150 A HN 0.492 nan 8.150 nan 0.000 0.412 151 D N 0.390 120.812 120.400 0.036 0.000 2.751 151 D HA -0.186 4.455 4.640 0.001 0.000 0.233 151 D C 1.159 177.470 176.300 0.017 0.000 1.149 151 D CA 3.015 57.026 54.000 0.018 0.000 0.682 151 D CB -1.239 39.560 40.800 -0.003 0.000 1.068 151 D HN 2.327 nan 8.370 nan 0.000 0.429 152 G N -1.745 107.073 108.800 0.029 0.000 2.148 152 G HA2 -0.121 3.840 3.960 0.001 0.000 0.254 152 G HA3 -0.121 3.840 3.960 0.001 0.000 0.254 152 G C 0.651 175.581 174.900 0.050 0.000 0.981 152 G CA 0.770 45.889 45.100 0.031 0.000 0.670 152 G HN 1.042 nan 8.290 nan 0.000 0.528 153 G N -1.485 107.342 108.800 0.046 0.000 3.003 153 G HA2 0.710 4.671 3.960 0.001 0.000 0.243 153 G HA3 0.710 4.671 3.960 0.001 0.000 0.243 153 G C -1.403 173.430 174.900 -0.112 0.000 1.176 153 G CA -0.063 45.072 45.100 0.058 0.000 0.812 153 G HN 1.101 nan 8.290 nan 0.000 0.584 154 L N 0.675 121.685 121.223 -0.355 0.000 2.356 154 L HA 0.737 5.078 4.340 0.001 0.000 0.277 154 L C 0.121 176.857 176.870 -0.225 0.000 0.996 154 L CA -0.791 53.798 54.840 -0.418 0.000 0.822 154 L CB 1.765 43.255 42.059 -0.949 0.000 1.256 154 L HN 0.570 nan 8.230 nan 0.000 0.413 155 R N 3.027 123.353 120.500 -0.291 0.000 2.368 155 R HA 0.789 5.130 4.340 0.001 0.000 0.302 155 R C -0.629 175.408 176.300 -0.440 0.000 1.002 155 R CA -0.363 55.485 56.100 -0.421 0.000 0.929 155 R CB 1.346 31.303 30.300 -0.572 0.000 1.073 155 R HN 0.880 nan 8.270 nan 0.000 0.464 156 G N 2.703 111.254 108.800 -0.414 0.000 2.591 156 G HA2 0.500 4.461 3.960 0.001 0.000 0.306 156 G HA3 0.500 4.461 3.960 0.001 0.000 0.306 156 G C -1.904 172.741 174.900 -0.424 0.000 1.334 156 G CA -0.391 44.557 45.100 -0.253 0.000 0.981 156 G HN 0.505 nan 8.290 nan 0.000 0.491 157 Y N -0.160 120.040 120.300 -0.167 0.000 2.391 157 Y HA 0.614 5.165 4.550 0.001 0.000 0.341 157 Y C 0.109 175.824 175.900 -0.308 0.000 0.965 157 Y CA -0.679 57.304 58.100 -0.195 0.000 1.067 157 Y CB 2.613 41.010 38.460 -0.105 0.000 1.199 157 Y HN 0.703 nan 8.280 nan 0.000 0.450 158 C N 2.583 121.599 119.300 -0.472 0.000 2.994 158 C HA 0.596 5.057 4.460 0.001 0.000 0.305 158 C C -1.487 173.102 174.990 -0.668 0.000 1.251 158 C CA -0.448 58.149 59.018 -0.701 0.000 1.478 158 C CB 1.860 28.863 27.740 -1.228 0.000 1.922 158 C HN 0.894 nan 8.230 nan 0.000 0.472 159 Q N 3.496 123.053 119.800 -0.406 0.000 2.304 159 Q HA 0.675 5.016 4.340 0.001 0.000 0.270 159 Q C -1.189 174.654 176.000 -0.261 0.000 1.035 159 Q CA -0.187 55.443 55.803 -0.289 0.000 0.781 159 Q CB 2.209 30.976 28.738 0.049 0.000 1.261 159 Q HN 0.669 nan 8.270 nan 0.000 0.444 160 M N 1.195 120.583 119.600 -0.353 0.000 2.572 160 M HA 0.772 5.253 4.480 0.001 0.000 0.299 160 M C -1.197 175.156 176.300 0.087 0.000 1.205 160 M CA -0.895 54.341 55.300 -0.107 0.000 0.876 160 M CB 2.439 34.913 32.600 -0.210 0.000 1.728 160 M HN 0.659 nan 8.290 nan 0.000 0.458 161 A N 2.398 125.398 122.820 0.301 0.000 2.330 161 A HA 0.775 5.096 4.320 0.001 0.000 0.313 161 A C -1.597 176.250 177.584 0.438 0.000 1.124 161 A CA -0.583 51.648 52.037 0.323 0.000 0.774 161 A CB 1.024 20.063 19.000 0.065 0.000 1.198 161 A HN 0.715 nan 8.150 nan 0.000 0.465 162 L N 3.101 124.466 121.223 0.236 0.000 2.272 162 L HA 0.368 4.709 4.340 0.001 0.000 0.289 162 L C -0.272 176.598 176.870 -0.000 0.000 1.032 162 L CA -0.392 54.314 54.840 -0.224 0.000 0.810 162 L CB 0.845 42.471 42.059 -0.722 0.000 1.205 162 L HN 0.698 nan 8.230 nan 0.000 0.422 163 N N 3.764 122.434 118.700 -0.050 0.000 2.492 163 N HA 0.311 5.052 4.740 0.001 0.000 0.262 163 N C -0.626 174.762 175.510 -0.203 0.000 1.202 163 N CA 0.191 53.127 53.050 -0.190 0.000 0.926 163 N CB 1.513 39.914 38.487 -0.142 0.000 1.078 163 N HN 0.529 nan 8.380 nan 0.000 0.454 164 V N -1.105 118.673 119.914 -0.226 0.000 3.001 164 V HA 0.401 4.522 4.120 0.001 0.000 0.314 164 V C -0.332 175.679 176.094 -0.138 0.000 1.099 164 V CA -1.237 60.975 62.300 -0.147 0.000 0.989 164 V CB 1.870 33.639 31.823 -0.091 0.000 1.040 164 V HN 0.352 nan 8.190 nan 0.000 0.434 165 D N 1.911 122.252 120.400 -0.098 0.000 2.533 165 D HA 0.434 5.075 4.640 0.001 0.000 0.236 165 D C 1.218 177.472 176.300 -0.077 0.000 1.137 165 D CA 2.223 56.175 54.000 -0.080 0.000 0.867 165 D CB 0.836 41.600 40.800 -0.059 0.000 1.170 165 D HN 1.496 nan 8.370 nan 0.000 0.474 166 G N 1.210 109.965 108.800 -0.075 0.000 2.218 166 G HA2 -0.077 3.884 3.960 0.001 0.000 0.216 166 G HA3 -0.077 3.884 3.960 0.001 0.000 0.216 166 G C 0.984 175.835 174.900 -0.081 0.000 0.994 166 G CA 0.202 45.263 45.100 -0.064 0.000 0.637 166 G HN 1.350 nan 8.290 nan 0.000 0.505 167 G N -0.971 107.751 108.800 -0.128 0.000 2.179 167 G HA2 0.262 4.222 3.960 0.001 0.000 0.220 167 G HA3 0.262 4.222 3.960 0.001 0.000 0.220 167 G C 1.378 176.121 174.900 -0.262 0.000 0.990 167 G CA 0.988 45.987 45.100 -0.167 0.000 0.646 167 G HN 2.013 nan 8.290 nan 0.000 0.517 168 G N -1.062 107.596 108.800 -0.238 0.000 2.525 168 G HA2 0.644 4.605 3.960 0.001 0.000 0.287 168 G HA3 0.644 4.605 3.960 0.001 0.000 0.287 168 G C -0.695 173.933 174.900 -0.452 0.000 1.350 168 G CA -0.856 44.114 45.100 -0.216 0.000 1.039 168 G HN 0.371 nan 8.290 nan 0.000 0.513 169 Y N -1.937 118.391 120.300 0.046 0.000 2.545 169 Y HA 0.533 5.084 4.550 0.001 0.000 0.348 169 Y C -0.480 175.478 175.900 0.097 0.000 1.002 169 Y CA -0.819 57.319 58.100 0.065 0.000 1.039 169 Y CB 2.558 41.075 38.460 0.095 0.000 1.271 169 Y HN 0.440 nan 8.280 nan 0.000 0.467 170 L N 3.373 124.763 121.223 0.278 0.000 2.325 170 L HA 0.536 4.877 4.340 0.001 0.000 0.281 170 L C -1.414 175.662 176.870 0.345 0.000 1.004 170 L CA -0.645 54.359 54.840 0.273 0.000 0.823 170 L CB 0.589 42.777 42.059 0.215 0.000 1.236 170 L HN 0.539 nan 8.230 nan 0.000 0.415 171 F N 6.022 126.091 119.950 0.199 0.000 2.379 171 F HA 0.663 5.191 4.527 0.001 0.000 0.332 171 F C 0.052 175.911 175.800 0.099 0.000 1.096 171 F CA -0.189 57.901 58.000 0.150 0.000 1.105 171 F CB 0.938 39.993 39.000 0.091 0.000 1.189 171 F HN 0.848 nan 8.300 nan 0.000 0.515 172 C N 3.057 121.701 119.300 -1.093 0.000 3.239 172 C HA 0.899 5.360 4.460 0.001 0.000 0.317 172 C C -0.985 173.307 174.990 -1.165 0.000 1.310 172 C CA -0.158 58.285 59.018 -0.958 0.000 1.371 172 C CB 1.081 28.222 27.740 -0.999 0.000 1.714 172 C HN 1.191 nan 8.230 nan 0.000 0.473 173 S N 0.808 116.162 115.700 -0.576 0.000 2.564 173 S HA 0.947 5.418 4.470 0.001 0.000 0.274 173 S C -1.012 173.541 174.600 -0.078 0.000 1.124 173 S CA -0.577 57.406 58.200 -0.361 0.000 0.869 173 S CB 1.539 64.682 63.200 -0.094 0.000 1.105 173 S HN 2.076 nan 8.310 nan 0.000 0.472 174 F N -1.031 118.845 119.950 -0.124 0.000 2.626 174 F HA 0.835 5.362 4.527 0.001 0.000 0.311 174 F C -0.745 175.011 175.800 -0.074 0.000 1.088 174 F CA -0.906 57.037 58.000 -0.095 0.000 0.949 174 F CB 1.532 40.450 39.000 -0.138 0.000 1.322 174 F HN 0.773 nan 8.300 nan 0.000 0.461 175 E N 1.143 121.424 120.200 0.134 0.000 2.210 175 E HA 0.612 4.963 4.350 0.001 0.000 0.266 175 E C -1.578 174.942 176.600 -0.135 0.000 0.883 175 E CA -0.681 55.631 56.400 -0.146 0.000 0.761 175 E CB 2.214 31.804 29.700 -0.183 0.000 1.156 175 E HN 0.829 nan 8.360 nan 0.000 0.412 176 T N 2.223 116.604 114.554 -0.288 0.000 2.908 176 T HA 0.455 4.806 4.350 0.001 0.000 0.290 176 T C -0.831 173.570 174.700 -0.498 0.000 1.034 176 T CA -0.680 61.198 62.100 -0.370 0.000 1.010 176 T CB 1.827 70.366 68.868 -0.549 0.000 1.068 176 T HN 0.328 nan 8.240 nan 0.000 0.481 177 T N 2.583 116.879 114.554 -0.430 0.000 2.815 177 T HA 0.471 4.821 4.350 0.001 0.000 0.289 177 T C -1.231 173.298 174.700 -0.284 0.000 1.000 177 T CA -0.512 61.394 62.100 -0.324 0.000 0.958 177 T CB 0.200 68.970 68.868 -0.164 0.000 0.944 177 T HN 0.406 nan 8.240 nan 0.000 0.442 178 Y N 2.397 122.688 120.300 -0.014 0.000 2.326 178 Y HA 0.555 5.106 4.550 0.001 0.000 0.337 178 Y C 0.975 176.962 175.900 0.145 0.000 1.023 178 Y CA -0.989 57.188 58.100 0.129 0.000 1.143 178 Y CB 1.005 39.462 38.460 -0.004 0.000 1.183 178 Y HN 0.306 nan 8.280 nan 0.000 0.485 179 R N 1.583 122.357 120.500 0.457 0.000 2.439 179 R HA 0.425 4.766 4.340 0.001 0.000 0.310 179 R C -0.610 175.907 176.300 0.362 0.000 0.955 179 R CA -0.783 55.533 56.100 0.360 0.000 0.853 179 R CB 2.059 32.466 30.300 0.179 0.000 1.171 179 R HN 0.600 nan 8.270 nan 0.000 0.449 180 S N 1.370 117.182 115.700 0.187 0.000 2.565 180 S HA 0.110 4.581 4.470 0.001 0.000 0.276 180 S C 0.734 175.279 174.600 -0.092 0.000 1.326 180 S CA -0.339 57.784 58.200 -0.128 0.000 1.045 180 S CB 0.684 63.466 63.200 -0.697 0.000 0.918 180 S HN 0.565 nan 8.310 nan 0.000 0.505 181 K N 2.087 122.449 120.400 -0.063 0.000 2.404 181 K HA 0.116 4.436 4.320 0.001 0.000 0.194 181 K C 0.469 177.012 176.600 -0.095 0.000 1.023 181 K CA 0.132 56.385 56.287 -0.057 0.000 1.094 181 K CB 0.200 32.683 32.500 -0.029 0.000 0.841 181 K HN 0.448 nan 8.250 nan 0.000 0.523 182 K N 1.324 121.628 120.400 -0.160 0.000 2.143 182 K HA 0.134 4.454 4.320 0.001 0.000 0.272 182 K C -0.983 175.499 176.600 -0.197 0.000 1.001 182 K CA -0.059 56.141 56.287 -0.145 0.000 0.915 182 K CB 1.312 33.749 32.500 -0.106 0.000 1.047 182 K HN -0.258 nan 8.250 nan 0.000 0.458 183 T N 3.645 118.132 114.554 -0.112 0.000 2.842 183 T HA 0.192 4.543 4.350 0.001 0.000 0.308 183 T C -1.490 173.183 174.700 -0.046 0.000 1.041 183 T CA -0.581 61.459 62.100 -0.101 0.000 0.964 183 T CB 0.512 69.341 68.868 -0.065 0.000 0.972 183 T HN 0.524 nan 8.240 nan 0.000 0.460 184 D N 2.333 122.715 120.400 -0.029 0.000 2.763 184 D HA 0.090 4.731 4.640 0.001 0.000 0.235 184 D C 0.781 177.124 176.300 0.073 0.000 1.334 184 D CA -0.399 53.628 54.000 0.045 0.000 0.950 184 D CB 1.901 42.764 40.800 0.105 0.000 1.433 184 D HN 0.465 nan 8.370 nan 0.000 0.580 185 E N 3.025 123.254 120.200 0.049 0.000 2.333 185 E HA -0.179 4.171 4.350 0.001 0.000 0.198 185 E C 0.128 176.770 176.600 0.070 0.000 1.007 185 E CA 0.855 57.285 56.400 0.051 0.000 0.845 185 E CB 0.306 30.025 29.700 0.032 0.000 0.766 185 E HN 0.281 nan 8.360 nan 0.000 0.507 186 N N -0.193 118.553 118.700 0.075 0.000 2.336 186 N HA 0.028 4.769 4.740 0.001 0.000 0.189 186 N C -0.485 175.066 175.510 0.069 0.000 1.113 186 N CA -0.133 52.951 53.050 0.057 0.000 0.858 186 N CB -0.197 38.308 38.487 0.030 0.000 0.970 186 N HN 0.080 nan 8.380 nan 0.000 0.471 187 F N 1.972 121.899 119.950 -0.040 0.000 2.578 187 F HA 0.078 4.606 4.527 0.001 0.000 0.376 187 F C 0.305 176.080 175.800 -0.042 0.000 1.085 187 F CA -0.127 57.834 58.000 -0.064 0.000 1.260 187 F CB 0.558 39.503 39.000 -0.092 0.000 1.095 187 F HN -0.298 nan 8.300 nan 0.000 0.573 188 K N 7.781 127.964 120.400 -0.362 0.000 2.281 188 K HA 0.243 4.564 4.320 0.001 0.000 0.272 188 K C -0.601 175.919 176.600 -0.132 0.000 1.048 188 K CA -0.709 55.480 56.287 -0.164 0.000 0.898 188 K CB 1.429 33.827 32.500 -0.170 0.000 1.128 188 K HN 0.683 nan 8.250 nan 0.000 0.460 189 M N 5.936 125.614 119.600 0.129 0.000 2.185 189 M HA 0.237 4.718 4.480 0.001 0.000 0.357 189 M C -2.140 174.235 176.300 0.124 0.000 1.260 189 M CA -1.398 54.042 55.300 0.233 0.000 1.124 189 M CB 0.658 33.426 32.600 0.279 0.000 1.600 189 M HN 0.305 nan 8.290 nan 0.000 0.467 190 P HA 0.352 nan 4.420 nan 0.000 0.274 190 P C -0.377 177.011 177.300 0.147 0.000 1.256 190 P CA -0.398 62.738 63.100 0.060 0.000 0.795 190 P CB 0.526 32.198 31.700 -0.048 0.000 1.038 191 G N -0.428 108.481 108.800 0.182 0.000 2.641 191 G HA2 0.357 4.318 3.960 0.001 0.000 0.239 191 G HA3 0.357 4.318 3.960 0.001 0.000 0.239 191 G C -1.027 174.082 174.900 0.347 0.000 1.402 191 G CA -0.778 44.471 45.100 0.249 0.000 1.046 191 G HN 0.463 nan 8.290 nan 0.000 0.565 192 F N 2.347 122.412 119.950 0.192 0.000 2.578 192 F HA 0.382 4.910 4.527 0.001 0.000 0.376 192 F C 0.749 176.629 175.800 0.133 0.000 1.085 192 F CA 0.290 58.363 58.000 0.121 0.000 1.260 192 F CB 0.301 39.317 39.000 0.028 0.000 1.095 192 F HN 0.693 nan 8.300 nan 0.000 0.573 193 H N 3.474 121.985 119.070 -0.931 0.000 2.902 193 H HA 0.398 4.955 4.556 0.001 0.000 0.297 193 H C -2.000 172.663 175.328 -1.109 0.000 1.406 193 H CA -1.220 54.332 56.048 -0.825 0.000 1.134 193 H CB 0.576 30.038 29.762 -0.500 0.000 1.833 193 H HN 0.516 nan 8.280 nan 0.000 0.527 194 F N -0.416 119.349 119.950 -0.308 0.000 2.598 194 F HA 0.610 5.138 4.527 0.001 0.000 0.327 194 F C -0.236 175.460 175.800 -0.173 0.000 1.057 194 F CA -1.089 56.745 58.000 -0.278 0.000 0.957 194 F CB 2.462 41.378 39.000 -0.140 0.000 1.278 194 F HN 0.269 nan 8.300 nan 0.000 0.484 195 V N 1.297 121.227 119.914 0.025 0.000 2.482 195 V HA 0.292 4.412 4.120 0.001 0.000 0.295 195 V C -1.195 174.790 176.094 -0.182 0.000 1.026 195 V CA -0.812 61.406 62.300 -0.136 0.000 0.856 195 V CB 1.604 33.293 31.823 -0.223 0.000 1.001 195 V HN 0.576 nan 8.190 nan 0.000 0.424 196 D N 3.453 123.738 120.400 -0.192 0.000 2.264 196 D HA 0.425 5.066 4.640 0.001 0.000 0.250 196 D C -0.240 175.925 176.300 -0.225 0.000 1.113 196 D CA 0.141 54.066 54.000 -0.125 0.000 0.871 196 D CB 0.600 41.352 40.800 -0.081 0.000 1.167 196 D HN 0.518 nan 8.370 nan 0.000 0.447 197 H N 1.673 120.743 119.070 0.000 0.000 2.690 197 H HA 0.499 5.056 4.556 0.001 0.000 0.368 197 H C -0.275 175.074 175.328 0.035 0.000 1.150 197 H CA -0.694 55.364 56.048 0.017 0.000 1.174 197 H CB 2.425 32.182 29.762 -0.008 0.000 1.684 197 H HN 0.204 nan 8.280 nan 0.000 0.538 198 R N 2.889 123.509 120.500 0.201 0.000 2.625 198 R HA 0.235 4.575 4.340 0.001 0.000 0.286 198 R C -1.687 174.728 176.300 0.191 0.000 1.406 198 R CA -0.510 55.691 56.100 0.170 0.000 1.052 198 R CB 0.877 31.256 30.300 0.131 0.000 1.203 198 R HN 0.528 nan 8.270 nan 0.000 0.502 199 L N 3.875 125.201 121.223 0.173 0.000 2.272 199 L HA 0.491 4.832 4.340 0.001 0.000 0.289 199 L C -0.854 176.144 176.870 0.214 0.000 1.032 199 L CA -0.165 54.777 54.840 0.170 0.000 0.810 199 L CB 1.133 43.259 42.059 0.111 0.000 1.205 199 L HN 0.621 nan 8.230 nan 0.000 0.422 200 E N 3.886 124.210 120.200 0.207 0.000 2.266 200 E HA 0.378 4.729 4.350 0.001 0.000 0.268 200 E C -1.293 175.392 176.600 0.142 0.000 0.879 200 E CA -1.033 55.474 56.400 0.178 0.000 0.762 200 E CB 2.447 32.236 29.700 0.148 0.000 1.199 200 E HN 0.420 nan 8.360 nan 0.000 0.422 201 R N 2.698 123.260 120.500 0.103 0.000 2.234 201 R HA 0.209 4.550 4.340 0.001 0.000 0.324 201 R C 0.445 176.748 176.300 0.006 0.000 1.054 201 R CA 0.101 56.224 56.100 0.039 0.000 0.912 201 R CB 0.303 30.613 30.300 0.016 0.000 1.030 201 R HN 0.608 nan 8.270 nan 0.000 0.455 202 L N 2.651 123.863 121.223 -0.019 0.000 2.298 202 L HA 0.206 4.547 4.340 0.001 0.000 0.209 202 L C 0.224 177.069 176.870 -0.042 0.000 1.084 202 L CA 0.644 55.469 54.840 -0.025 0.000 0.816 202 L CB -0.057 41.989 42.059 -0.021 0.000 0.967 202 L HN 0.623 nan 8.230 nan 0.000 0.460 203 E N 0.217 120.368 120.200 -0.083 0.000 2.423 203 E HA 0.443 4.794 4.350 0.001 0.000 0.280 203 E C -1.329 175.180 176.600 -0.152 0.000 1.030 203 E CA -0.570 55.785 56.400 -0.075 0.000 0.812 203 E CB 2.413 32.106 29.700 -0.013 0.000 1.313 203 E HN 0.164 nan 8.360 nan 0.000 0.456 204 E N -0.549 119.598 120.200 -0.088 0.000 2.388 204 E HA 0.644 4.995 4.350 0.001 0.000 0.280 204 E C -1.325 175.277 176.600 0.004 0.000 1.019 204 E CA -0.835 55.493 56.400 -0.120 0.000 0.806 204 E CB 1.855 31.452 29.700 -0.172 0.000 1.246 204 E HN 0.534 nan 8.360 nan 0.000 0.443 205 S N 1.104 116.833 115.700 0.048 0.000 2.588 205 S HA 0.429 4.900 4.470 0.001 0.000 0.269 205 S C -0.970 173.651 174.600 0.036 0.000 1.157 205 S CA -0.410 57.825 58.200 0.059 0.000 0.824 205 S CB 1.304 64.566 63.200 0.102 0.000 1.126 205 S HN 0.696 nan 8.310 nan 0.000 0.464 206 D N 1.421 121.827 120.400 0.010 0.000 2.705 206 D HA -0.125 4.516 4.640 0.001 0.000 0.240 206 D C -0.555 175.735 176.300 -0.016 0.000 1.137 206 D CA 1.301 55.301 54.000 -0.000 0.000 0.677 206 D CB -1.184 39.624 40.800 0.014 0.000 1.049 206 D HN 0.871 nan 8.370 nan 0.000 0.427 207 K N -0.166 120.214 120.400 -0.033 0.000 3.148 207 K HA -0.261 4.060 4.320 0.001 0.000 0.267 207 K C 0.279 176.837 176.600 -0.071 0.000 0.996 207 K CA 1.196 57.451 56.287 -0.053 0.000 0.737 207 K CB -1.043 31.426 32.500 -0.051 0.000 1.308 207 K HN 0.597 nan 8.250 nan 0.000 0.470 208 E N -2.071 118.076 120.200 -0.089 0.000 3.070 208 E HA -0.281 4.069 4.350 0.001 0.000 0.285 208 E C 0.604 177.126 176.600 -0.129 0.000 0.972 208 E CA 1.179 57.485 56.400 -0.157 0.000 0.915 208 E CB -0.866 28.751 29.700 -0.139 0.000 1.466 208 E HN 0.515 nan 8.360 nan 0.000 0.432 209 M N -0.487 119.090 119.600 -0.038 0.000 2.558 209 M HA 0.089 4.570 4.480 0.001 0.000 0.255 209 M C 0.341 176.694 176.300 0.088 0.000 1.113 209 M CA 0.629 55.950 55.300 0.034 0.000 1.097 209 M CB 0.383 33.014 32.600 0.052 0.000 1.426 209 M HN 0.140 nan 8.290 nan 0.000 0.488 210 F N 0.527 120.388 119.950 -0.148 0.000 2.557 210 F HA 0.572 5.099 4.527 0.001 0.000 0.316 210 F C -1.443 174.196 175.800 -0.269 0.000 1.141 210 F CA -1.233 56.668 58.000 -0.165 0.000 0.922 210 F CB 1.124 40.060 39.000 -0.107 0.000 1.194 210 F HN -0.415 nan 8.300 nan 0.000 0.443 211 V N 6.140 125.422 119.914 -1.053 0.000 2.760 211 V HA 0.562 4.683 4.120 0.001 0.000 0.309 211 V C -1.170 174.373 176.094 -0.918 0.000 1.077 211 V CA -0.898 60.830 62.300 -0.953 0.000 0.910 211 V CB 2.091 33.218 31.823 -1.161 0.000 1.008 211 V HN 0.561 nan 8.190 nan 0.000 0.424 212 V N 4.740 124.278 119.914 -0.628 0.000 2.409 212 V HA 0.509 4.629 4.120 0.001 0.000 0.291 212 V C -0.294 175.683 176.094 -0.195 0.000 1.020 212 V CA -0.506 61.561 62.300 -0.389 0.000 0.848 212 V CB 1.497 33.161 31.823 -0.264 0.000 0.990 212 V HN 0.928 nan 8.190 nan 0.000 0.430 213 Q N 2.588 122.314 119.800 -0.122 0.000 2.348 213 Q HA 0.652 4.993 4.340 0.001 0.000 0.271 213 Q C -1.235 174.801 176.000 0.061 0.000 1.067 213 Q CA -0.864 54.939 55.803 0.000 0.000 0.839 213 Q CB 3.088 31.849 28.738 0.039 0.000 1.354 213 Q HN 0.856 nan 8.270 nan 0.000 0.447 214 H N 0.046 119.120 119.070 0.007 0.000 2.806 214 H HA 0.426 4.983 4.556 0.001 0.000 0.367 214 H C -1.732 173.624 175.328 0.047 0.000 1.136 214 H CA -0.445 55.608 56.048 0.008 0.000 1.178 214 H CB 1.911 31.682 29.762 0.015 0.000 1.718 214 H HN 0.614 nan 8.280 nan 0.000 0.540 215 E N 2.978 122.909 120.200 -0.449 0.000 2.314 215 E HA 0.217 4.568 4.350 0.001 0.000 0.272 215 E C -1.683 174.794 176.600 -0.205 0.000 0.884 215 E CA -0.888 55.419 56.400 -0.154 0.000 0.753 215 E CB 1.714 31.385 29.700 -0.048 0.000 1.213 215 E HN 0.761 nan 8.360 nan 0.000 0.432 216 H N 1.379 120.437 119.070 -0.020 0.000 2.547 216 H HA 0.723 5.280 4.556 0.001 0.000 0.342 216 H C -1.556 173.773 175.328 0.000 0.000 1.048 216 H CA -0.506 55.553 56.048 0.019 0.000 1.204 216 H CB 1.641 31.467 29.762 0.107 0.000 1.493 216 H HN 0.503 nan 8.280 nan 0.000 0.511 217 A N 4.245 127.157 122.820 0.153 0.000 2.455 217 A HA 0.631 4.952 4.320 0.001 0.000 0.300 217 A C -1.598 175.968 177.584 -0.031 0.000 1.040 217 A CA -0.573 51.444 52.037 -0.032 0.000 0.697 217 A CB 1.467 20.380 19.000 -0.144 0.000 1.265 217 A HN 0.464 nan 8.150 nan 0.000 0.407 218 V N 1.163 121.003 119.914 -0.123 0.000 2.623 218 V HA 0.693 4.814 4.120 0.001 0.000 0.304 218 V C 0.366 176.332 176.094 -0.213 0.000 1.054 218 V CA -0.424 61.801 62.300 -0.125 0.000 0.882 218 V CB 1.633 33.437 31.823 -0.032 0.000 1.002 218 V HN 1.436 nan 8.190 nan 0.000 0.424 219 A N 4.904 127.522 122.820 -0.337 0.000 2.328 219 A HA 0.861 5.182 4.320 0.001 0.000 0.284 219 A C -0.102 177.324 177.584 -0.264 0.000 1.160 219 A CA -0.185 51.650 52.037 -0.337 0.000 0.818 219 A CB 0.475 19.058 19.000 -0.694 0.000 1.087 219 A HN 1.041 nan 8.150 nan 0.000 0.504 220 K N 1.125 121.421 120.400 -0.174 0.000 2.571 220 K HA 0.732 5.053 4.320 0.001 0.000 0.289 220 K C -1.243 175.278 176.600 -0.132 0.000 1.028 220 K CA -0.677 55.506 56.287 -0.173 0.000 0.895 220 K CB 0.661 33.147 32.500 -0.023 0.000 1.534 220 K HN 0.306 nan 8.250 nan 0.000 0.421 221 F N -0.208 119.862 119.950 0.201 0.000 2.457 221 F HA 0.473 5.001 4.527 0.001 0.000 0.330 221 F C 0.645 176.615 175.800 0.283 0.000 1.069 221 F CA -0.916 57.262 58.000 0.296 0.000 1.009 221 F CB 1.372 40.489 39.000 0.195 0.000 1.276 221 F HN 0.585 nan 8.300 nan 0.000 0.492 222 C N 2.299 121.935 119.300 0.559 0.000 2.642 222 C HA -0.014 4.447 4.460 0.001 0.000 0.420 222 C C 1.531 176.619 174.990 0.163 0.000 1.349 222 C CA -0.432 58.723 59.018 0.229 0.000 1.821 222 C CB -0.484 27.402 27.740 0.244 0.000 2.637 222 C HN 0.800 nan 8.230 nan 0.000 0.605 223 D N 2.726 123.164 120.400 0.064 0.000 2.219 223 D HA -0.005 4.635 4.640 0.001 0.000 0.205 223 D C 0.813 177.142 176.300 0.048 0.000 0.970 223 D CA 0.900 54.933 54.000 0.055 0.000 0.851 223 D CB -0.176 40.633 40.800 0.015 0.000 0.943 223 D HN 0.624 nan 8.370 nan 0.000 0.488 224 L N 2.911 124.157 121.223 0.039 0.000 2.490 224 L HA 0.120 4.460 4.340 0.001 0.000 0.274 224 L C -1.568 175.324 176.870 0.036 0.000 1.201 224 L CA -1.342 53.516 54.840 0.030 0.000 0.869 224 L CB -0.315 41.758 42.059 0.023 0.000 1.123 224 L HN -0.071 nan 8.230 nan 0.000 0.484 225 P HA 0.078 nan 4.420 nan 0.000 0.272 225 P C -0.760 176.549 177.300 0.015 0.000 1.240 225 P CA -0.431 62.679 63.100 0.017 0.000 0.791 225 P CB 1.173 32.880 31.700 0.011 0.000 0.978 226 S N 0.163 115.867 115.700 0.007 0.000 2.503 226 S HA 0.280 4.751 4.470 0.001 0.000 0.301 226 S C 0.809 175.406 174.600 -0.004 0.000 1.087 226 S CA -0.736 57.464 58.200 0.002 0.000 1.042 226 S CB 0.842 64.039 63.200 -0.005 0.000 1.043 226 S HN 0.195 nan 8.310 nan 0.000 0.489 227 K N 3.281 123.677 120.400 -0.005 0.000 2.365 227 K HA 0.228 4.549 4.320 0.001 0.000 0.197 227 K C 1.006 177.600 176.600 -0.011 0.000 1.042 227 K CA 0.782 57.065 56.287 -0.007 0.000 0.987 227 K CB -0.228 32.268 32.500 -0.007 0.000 0.779 227 K HN 0.637 nan 8.250 nan 0.000 0.484 228 L N -0.616 120.599 121.223 -0.014 0.000 2.693 228 L HA 0.232 4.572 4.340 0.001 0.000 0.235 228 L C 0.845 177.702 176.870 -0.022 0.000 1.127 228 L CA 0.134 54.963 54.840 -0.018 0.000 0.914 228 L CB 0.272 42.318 42.059 -0.021 0.000 1.193 228 L HN 0.213 nan 8.230 nan 0.000 0.502 229 G N 0.986 109.773 108.800 -0.023 0.000 2.147 229 G HA2 -0.274 3.687 3.960 0.001 0.000 0.244 229 G HA3 -0.274 3.687 3.960 0.001 0.000 0.244 229 G C 0.372 175.245 174.900 -0.044 0.000 1.005 229 G CA -0.034 45.048 45.100 -0.030 0.000 0.713 229 G HN 0.362 nan 8.290 nan 0.000 0.515 230 R N -0.937 119.538 120.500 -0.042 0.000 2.577 230 R HA 0.683 5.024 4.340 0.001 0.000 0.269 230 R C 1.134 177.382 176.300 -0.086 0.000 1.084 230 R CA -0.607 55.459 56.100 -0.057 0.000 1.163 230 R CB 0.677 30.953 30.300 -0.038 0.000 1.100 230 R HN 0.236 nan 8.270 nan 0.000 0.547 231 L N 0.000 121.136 121.223 -0.146 0.000 2.949 231 L HA 0.000 4.341 4.340 0.001 0.000 0.249 231 L CA 0.000 54.666 54.840 -0.289 0.000 0.813 231 L CB 0.000 41.631 42.059 -0.713 0.000 0.961 231 L HN 0.000 nan 8.230 nan 0.000 0.502