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 2ns9_1_A DATA FIRST_RESID 5 DATA SEQUENCE AGVWGLKVRY EGSFEVSKTP EEVFEFLTDP KRFSRAFPGF KSVEVEDGSF DATA SEQUENCE TIELRLSLGP LRGDARVRAS FEDLEKPSKA TVKGSGRGAG STLDFTLRFA DATA SEQUENCE VEPSGGGSRV SWVFEGNVGG LAASMGGRVL DSLARRMIND VISGVKRELG DATA SEQUENCE EA 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 5 A HA 0.000 nan 4.320 nan 0.000 0.244 5 A C 0.000 177.616 177.584 0.054 0.000 1.274 5 A CA 0.000 52.054 52.037 0.028 0.000 0.836 5 A CB 0.000 19.008 19.000 0.014 0.000 0.831 6 G N -0.205 108.636 108.800 0.068 0.000 2.734 6 G HA2 0.790 4.751 3.960 0.001 0.000 0.293 6 G HA3 0.790 4.751 3.960 0.001 0.000 0.293 6 G C -0.860 174.112 174.900 0.119 0.000 1.422 6 G CA 0.244 45.429 45.100 0.142 0.000 1.177 6 G HN 2.202 nan 8.290 nan 0.000 0.565 7 V N -0.515 119.488 119.914 0.147 0.000 3.114 7 V HA 1.022 5.143 4.120 0.001 0.000 0.308 7 V C -1.287 174.939 176.094 0.220 0.000 1.168 7 V CA -1.414 60.858 62.300 -0.046 0.000 1.015 7 V CB 1.583 33.346 31.823 -0.100 0.000 1.050 7 V HN 1.530 nan 8.190 nan 0.000 0.433 8 W N 0.863 122.172 121.300 0.015 0.000 3.137 8 W HA 0.993 5.653 4.660 0.001 0.000 0.324 8 W C -0.468 176.064 176.519 0.022 0.000 1.253 8 W CA -0.390 56.966 57.345 0.018 0.000 1.183 8 W CB 0.953 30.424 29.460 0.018 0.000 1.424 8 W HN 1.164 nan 8.180 nan 0.000 0.566 9 G N 0.624 109.589 108.800 0.274 0.000 2.682 9 G HA2 0.731 4.691 3.960 0.001 0.000 0.290 9 G HA3 0.731 4.691 3.960 0.001 0.000 0.290 9 G C -2.374 172.639 174.900 0.188 0.000 1.425 9 G CA -1.283 43.927 45.100 0.183 0.000 0.807 9 G HN 0.691 nan 8.290 nan 0.000 0.482 10 L N 0.183 121.498 121.223 0.155 0.000 2.334 10 L HA 0.605 4.945 4.340 0.001 0.000 0.273 10 L C 0.170 177.112 176.870 0.121 0.000 1.013 10 L CA -0.813 54.109 54.840 0.137 0.000 0.816 10 L CB 2.201 44.346 42.059 0.144 0.000 1.278 10 L HN 0.273 nan 8.230 nan 0.000 0.431 11 K N 1.466 121.931 120.400 0.107 0.000 2.259 11 K HA 0.736 5.057 4.320 0.001 0.000 0.252 11 K C -1.605 175.067 176.600 0.120 0.000 0.936 11 K CA -0.604 55.743 56.287 0.099 0.000 0.810 11 K CB 2.707 35.249 32.500 0.070 0.000 1.143 11 K HN 0.327 nan 8.250 nan 0.000 0.427 12 V N 3.162 123.169 119.914 0.155 0.000 2.888 12 V HA 0.607 4.727 4.120 0.001 0.000 0.309 12 V C -1.728 174.496 176.094 0.217 0.000 1.114 12 V CA -0.751 61.674 62.300 0.209 0.000 0.940 12 V CB 2.066 34.114 31.823 0.375 0.000 1.021 12 V HN 0.853 nan 8.190 nan 0.000 0.426 13 R N 4.403 124.986 120.500 0.137 0.000 2.574 13 R HA 0.602 4.942 4.340 0.001 0.000 0.288 13 R C -2.347 173.983 176.300 0.050 0.000 1.004 13 R CA -0.466 55.735 56.100 0.168 0.000 0.895 13 R CB 2.008 32.345 30.300 0.060 0.000 1.191 13 R HN 0.781 nan 8.270 nan 0.000 0.444 14 Y N 1.788 122.277 120.300 0.314 0.000 2.499 14 Y HA 0.351 4.901 4.550 0.001 0.000 0.347 14 Y C -0.347 175.569 175.900 0.028 0.000 0.987 14 Y CA -0.468 57.767 58.100 0.224 0.000 1.044 14 Y CB 2.274 40.978 38.460 0.407 0.000 1.245 14 Y HN 0.568 nan 8.280 nan 0.000 0.461 15 E N 1.131 121.228 120.200 -0.172 0.000 2.383 15 E HA 0.858 5.208 4.350 0.001 0.000 0.275 15 E C -0.966 175.121 176.600 -0.856 0.000 0.918 15 E CA -1.289 54.757 56.400 -0.590 0.000 0.764 15 E CB 2.908 32.449 29.700 -0.266 0.000 1.252 15 E HN 0.763 nan 8.360 nan 0.000 0.449 16 G N 0.323 108.347 108.800 -1.294 0.000 2.428 16 G HA2 0.555 4.515 3.960 0.001 0.000 0.304 16 G HA3 0.555 4.515 3.960 0.001 0.000 0.304 16 G C -1.346 173.202 174.900 -0.588 0.000 1.303 16 G CA -0.169 44.481 45.100 -0.749 0.000 0.825 16 G HN 1.029 nan 8.290 nan 0.000 0.484 17 S N -1.450 114.222 115.700 -0.047 0.000 2.565 17 S HA 0.881 5.351 4.470 0.001 0.000 0.269 17 S C -1.096 173.693 174.600 0.315 0.000 1.153 17 S CA -0.587 57.679 58.200 0.109 0.000 0.835 17 S CB 1.722 64.912 63.200 -0.016 0.000 1.122 17 S HN 2.089 nan 8.310 nan 0.000 0.462 18 F N -1.155 118.898 119.950 0.172 0.000 2.711 18 F HA 0.870 5.398 4.527 0.000 0.000 0.313 18 F C -0.988 174.858 175.800 0.077 0.000 1.141 18 F CA -1.007 57.060 58.000 0.112 0.000 0.941 18 F CB 1.080 40.145 39.000 0.108 0.000 1.349 18 F HN 0.645 nan 8.300 nan 0.000 0.464 19 E N 1.179 121.508 120.200 0.214 0.000 2.256 19 E HA 0.677 5.028 4.350 0.001 0.000 0.267 19 E C -1.327 175.359 176.600 0.144 0.000 0.892 19 E CA -1.262 55.188 56.400 0.084 0.000 0.775 19 E CB 3.123 32.858 29.700 0.059 0.000 1.207 19 E HN 0.696 nan 8.360 nan 0.000 0.420 20 V N -1.224 118.732 119.914 0.071 0.000 3.130 20 V HA 0.408 4.529 4.120 0.001 0.000 0.310 20 V C 0.693 176.801 176.094 0.024 0.000 1.158 20 V CA -0.435 61.902 62.300 0.062 0.000 1.029 20 V CB 1.622 33.485 31.823 0.067 0.000 1.057 20 V HN 0.794 nan 8.190 nan 0.000 0.436 21 S N -0.067 115.640 115.700 0.010 0.000 2.496 21 S HA 0.148 4.618 4.470 0.001 0.000 0.224 21 S C 0.844 175.445 174.600 0.001 0.000 0.996 21 S CA 0.056 58.258 58.200 0.003 0.000 0.927 21 S CB -0.296 62.902 63.200 -0.004 0.000 0.774 21 S HN 0.763 nan 8.310 nan 0.000 0.524 22 K N 3.176 123.574 120.400 -0.003 0.000 2.168 22 K HA 0.229 4.549 4.320 0.001 0.000 0.258 22 K C 0.615 177.225 176.600 0.017 0.000 1.010 22 K CA 0.140 56.427 56.287 0.001 0.000 0.929 22 K CB 0.323 32.816 32.500 -0.012 0.000 0.998 22 K HN 0.512 nan 8.250 nan 0.000 0.479 23 T N -1.380 113.189 114.554 0.025 0.000 2.898 23 T HA 0.115 4.466 4.350 0.001 0.000 0.301 23 T C -1.790 172.943 174.700 0.055 0.000 1.049 23 T CA -1.410 60.710 62.100 0.033 0.000 1.095 23 T CB 0.653 69.540 68.868 0.031 0.000 0.976 23 T HN 0.174 nan 8.240 nan 0.000 0.539 24 P HA -0.169 nan 4.420 nan 0.000 0.216 24 P C 1.612 178.990 177.300 0.130 0.000 1.150 24 P CA 1.488 64.639 63.100 0.085 0.000 0.843 24 P CB -0.025 31.705 31.700 0.050 0.000 0.787 25 E N 0.602 120.858 120.200 0.093 0.000 2.058 25 E HA -0.252 4.098 4.350 0.001 0.000 0.194 25 E C 1.701 178.399 176.600 0.163 0.000 0.997 25 E CA 1.348 57.818 56.400 0.118 0.000 0.801 25 E CB -0.943 28.798 29.700 0.067 0.000 0.746 25 E HN 0.263 nan 8.360 nan 0.000 0.450 26 E N 0.626 120.899 120.200 0.122 0.000 2.072 26 E HA -0.127 4.223 4.350 0.001 0.000 0.191 26 E C 2.278 178.975 176.600 0.161 0.000 0.985 26 E CA 1.380 57.850 56.400 0.117 0.000 0.801 26 E CB 0.083 29.823 29.700 0.066 0.000 0.750 26 E HN 0.139 nan 8.360 nan 0.000 0.452 27 V N 0.692 120.700 119.914 0.157 0.000 2.358 27 V HA -0.223 3.897 4.120 0.001 0.000 0.246 27 V C 1.942 178.202 176.094 0.277 0.000 1.047 27 V CA 1.578 63.987 62.300 0.182 0.000 1.035 27 V CB -0.434 31.465 31.823 0.128 0.000 0.658 27 V HN 0.236 nan 8.190 nan 0.000 0.452 28 F N 1.343 121.387 119.950 0.157 0.000 2.134 28 F HA -0.174 4.353 4.527 0.001 0.000 0.299 28 F C 2.428 178.333 175.800 0.174 0.000 1.097 28 F CA 2.103 60.217 58.000 0.191 0.000 1.264 28 F CB -0.141 38.946 39.000 0.145 0.000 1.001 28 F HN 0.199 nan 8.300 nan 0.000 0.479 29 E N 0.075 120.432 120.200 0.263 0.000 2.058 29 E HA -0.295 4.055 4.350 0.001 0.000 0.194 29 E C 2.097 178.763 176.600 0.110 0.000 0.997 29 E CA 1.881 58.372 56.400 0.152 0.000 0.801 29 E CB -0.912 28.884 29.700 0.161 0.000 0.746 29 E HN 0.444 nan 8.360 nan 0.000 0.450 30 F N 0.607 120.578 119.950 0.034 0.000 2.102 30 F HA -0.075 4.452 4.527 0.000 0.000 0.298 30 F C 1.769 177.637 175.800 0.114 0.000 1.105 30 F CA 1.512 59.540 58.000 0.048 0.000 1.239 30 F CB -0.170 38.853 39.000 0.038 0.000 0.991 30 F HN 0.043 nan 8.300 nan 0.000 0.474 31 L N -0.009 121.279 121.223 0.107 0.000 2.551 31 L HA -0.054 4.286 4.340 0.001 0.000 0.228 31 L C 1.570 178.460 176.870 0.034 0.000 1.153 31 L CA 1.255 56.045 54.840 -0.084 0.000 0.851 31 L CB -0.891 41.000 42.059 -0.280 0.000 0.959 31 L HN 0.361 nan 8.230 nan 0.000 0.451 32 T N -5.712 108.807 114.554 -0.057 0.000 3.174 32 T HA 0.089 4.439 4.350 0.001 0.000 0.269 32 T C 0.233 174.857 174.700 -0.127 0.000 1.017 32 T CA -0.447 61.519 62.100 -0.222 0.000 0.899 32 T CB 0.036 68.492 68.868 -0.686 0.000 1.077 32 T HN -0.029 nan 8.240 nan 0.000 0.552 33 D N 1.810 122.170 120.400 -0.066 0.000 2.438 33 D HA 0.345 4.985 4.640 0.001 0.000 0.257 33 D C -2.114 173.744 176.300 -0.737 0.000 1.148 33 D CA -2.363 51.468 54.000 -0.282 0.000 0.902 33 D CB 2.137 42.806 40.800 -0.218 0.000 1.062 33 D HN -0.045 nan 8.370 nan 0.000 0.518 34 P HA -0.145 nan 4.420 nan 0.000 0.218 34 P C 1.304 177.984 177.300 -1.033 0.000 1.148 34 P CA 0.980 63.024 63.100 -1.760 0.000 0.822 34 P CB 0.309 31.339 31.700 -1.118 0.000 0.784 35 K N 0.018 120.081 120.400 -0.561 0.000 2.147 35 K HA -0.144 4.176 4.320 0.001 0.000 0.205 35 K C 1.988 178.350 176.600 -0.397 0.000 1.049 35 K CA 1.234 57.307 56.287 -0.355 0.000 0.936 35 K CB -0.030 32.349 32.500 -0.201 0.000 0.722 35 K HN 0.041 nan 8.250 nan 0.000 0.446 36 R N -0.271 119.949 120.500 -0.467 0.000 2.057 36 R HA -0.027 4.313 4.340 0.001 0.000 0.224 36 R C 2.385 178.375 176.300 -0.516 0.000 1.136 36 R CA 1.335 57.203 56.100 -0.385 0.000 0.968 36 R CB -0.435 29.670 30.300 -0.324 0.000 0.863 36 R HN 0.299 nan 8.270 nan 0.000 0.433 37 F N 1.613 121.093 119.950 -0.784 0.000 2.365 37 F HA -0.020 4.507 4.527 0.001 0.000 0.300 37 F C 2.063 177.752 175.800 -0.186 0.000 1.090 37 F CA 0.773 58.360 58.000 -0.688 0.000 1.408 37 F CB -1.035 37.522 39.000 -0.738 0.000 1.060 37 F HN -0.104 nan 8.300 nan 0.000 0.534 38 S N 0.748 116.307 115.700 -0.235 0.000 2.419 38 S HA -0.163 4.307 4.470 0.001 0.000 0.233 38 S C 1.898 176.379 174.600 -0.197 0.000 1.016 38 S CA 0.630 58.796 58.200 -0.056 0.000 0.974 38 S CB -0.626 62.463 63.200 -0.184 0.000 0.786 38 S HN 0.430 nan 8.310 nan 0.000 0.492 39 R N 1.446 121.693 120.500 -0.421 0.000 2.280 39 R HA 0.265 4.605 4.340 0.001 0.000 0.207 39 R C 2.338 178.604 176.300 -0.057 0.000 1.043 39 R CA 0.912 56.765 56.100 -0.412 0.000 1.006 39 R CB -1.215 28.889 30.300 -0.326 0.000 0.885 39 R HN 0.627 nan 8.270 nan 0.000 0.467 40 A N 0.656 123.521 122.820 0.075 0.000 2.066 40 A HA -0.007 4.313 4.320 0.001 0.000 0.218 40 A C 0.486 178.021 177.584 -0.081 0.000 1.157 40 A CA 0.339 52.384 52.037 0.014 0.000 0.670 40 A CB -0.252 18.755 19.000 0.012 0.000 0.804 40 A HN 0.065 nan 8.150 nan 0.000 0.453 41 F N 1.448 121.402 119.950 0.007 0.000 2.443 41 F HA 0.302 4.829 4.527 0.000 0.000 0.353 41 F C -1.644 174.186 175.800 0.051 0.000 1.101 41 F CA -2.345 55.672 58.000 0.029 0.000 1.226 41 F CB 0.537 39.593 39.000 0.094 0.000 1.140 41 F HN 0.077 nan 8.300 nan 0.000 0.557 42 P HA 0.148 nan 4.420 nan 0.000 0.271 42 P C 0.439 177.833 177.300 0.157 0.000 1.216 42 P CA 0.187 63.347 63.100 0.101 0.000 0.776 42 P CB 1.095 32.807 31.700 0.019 0.000 0.881 43 G N 2.019 110.897 108.800 0.130 0.000 2.160 43 G HA2 -0.297 3.663 3.960 0.001 0.000 0.251 43 G HA3 -0.297 3.663 3.960 0.001 0.000 0.251 43 G C -0.071 174.905 174.900 0.128 0.000 1.008 43 G CA -0.159 45.002 45.100 0.102 0.000 0.724 43 G HN 0.602 nan 8.290 nan 0.000 0.514 44 F N 0.828 120.817 119.950 0.066 0.000 2.629 44 F HA 0.410 4.937 4.527 0.000 0.000 0.377 44 F C 1.247 177.059 175.800 0.020 0.000 1.101 44 F CA 1.078 59.109 58.000 0.051 0.000 1.301 44 F CB 0.594 39.637 39.000 0.071 0.000 1.062 44 F HN 0.092 nan 8.300 nan 0.000 0.583 45 K N 2.401 122.248 120.400 -0.923 0.000 2.362 45 K HA 0.207 4.527 4.320 0.001 0.000 0.203 45 K C -0.330 175.641 176.600 -1.048 0.000 1.198 45 K CA 0.615 56.461 56.287 -0.735 0.000 0.908 45 K CB 0.545 32.834 32.500 -0.352 0.000 1.236 45 K HN 0.678 nan 8.250 nan 0.000 0.487 46 S N -0.485 114.563 115.700 -1.087 0.000 2.587 46 S HA 0.525 4.996 4.470 0.001 0.000 0.269 46 S C -1.603 172.895 174.600 -0.169 0.000 1.154 46 S CA -0.917 56.946 58.200 -0.563 0.000 0.824 46 S CB 2.048 65.104 63.200 -0.241 0.000 1.118 46 S HN -0.085 nan 8.310 nan 0.000 0.462 47 V N 0.534 120.510 119.914 0.103 0.000 2.841 47 V HA 0.760 4.881 4.120 0.001 0.000 0.310 47 V C -1.842 174.301 176.094 0.082 0.000 1.090 47 V CA -0.416 61.971 62.300 0.146 0.000 0.930 47 V CB 2.051 33.999 31.823 0.208 0.000 1.014 47 V HN 1.084 nan 8.190 nan 0.000 0.425 48 E N 3.959 124.208 120.200 0.083 0.000 2.222 48 E HA 0.756 5.106 4.350 0.001 0.000 0.267 48 E C -1.583 175.079 176.600 0.103 0.000 0.884 48 E CA -0.618 55.821 56.400 0.066 0.000 0.764 48 E CB 2.575 32.302 29.700 0.045 0.000 1.169 48 E HN 0.536 nan 8.360 nan 0.000 0.413 49 V N 2.000 121.961 119.914 0.079 0.000 2.686 49 V HA 0.576 4.696 4.120 0.001 0.000 0.306 49 V C -0.609 175.534 176.094 0.082 0.000 1.065 49 V CA -0.707 61.656 62.300 0.106 0.000 0.894 49 V CB 1.794 33.642 31.823 0.042 0.000 1.004 49 V HN 0.764 nan 8.190 nan 0.000 0.424 50 E N 2.503 122.765 120.200 0.103 0.000 2.378 50 E HA 0.366 4.716 4.350 0.001 0.000 0.283 50 E C -1.237 175.416 176.600 0.089 0.000 0.979 50 E CA -0.539 55.905 56.400 0.074 0.000 0.795 50 E CB 1.726 31.456 29.700 0.049 0.000 1.221 50 E HN 0.665 nan 8.360 nan 0.000 0.428 51 D N 2.711 123.156 120.400 0.074 0.000 2.837 51 D HA -0.203 4.437 4.640 0.001 0.000 0.230 51 D C 0.694 177.063 176.300 0.115 0.000 1.152 51 D CA 2.101 56.146 54.000 0.075 0.000 0.736 51 D CB -1.339 39.494 40.800 0.056 0.000 1.084 51 D HN 1.025 nan 8.370 nan 0.000 0.429 52 G N -1.754 107.141 108.800 0.159 0.000 2.179 52 G HA2 -0.290 3.670 3.960 0.001 0.000 0.260 52 G HA3 -0.290 3.670 3.960 0.001 0.000 0.260 52 G C 0.367 175.510 174.900 0.406 0.000 0.977 52 G CA 0.623 45.883 45.100 0.267 0.000 0.641 52 G HN 0.605 nan 8.290 nan 0.000 0.533 53 S N -0.542 115.331 115.700 0.290 0.000 2.566 53 S HA 0.914 5.385 4.470 0.001 0.000 0.298 53 S C -0.540 174.224 174.600 0.274 0.000 1.083 53 S CA -0.154 58.168 58.200 0.204 0.000 0.978 53 S CB 1.849 65.077 63.200 0.047 0.000 1.073 53 S HN 1.226 nan 8.310 nan 0.000 0.491 54 F N -1.323 118.669 119.950 0.069 0.000 2.668 54 F HA 0.800 5.328 4.527 0.001 0.000 0.309 54 F C -0.878 174.939 175.800 0.029 0.000 1.117 54 F CA -0.772 57.256 58.000 0.047 0.000 0.951 54 F CB 1.204 40.238 39.000 0.057 0.000 1.323 54 F HN 0.348 nan 8.300 nan 0.000 0.451 55 T N 3.014 117.654 114.554 0.143 0.000 2.848 55 T HA 0.663 5.013 4.350 0.001 0.000 0.285 55 T C -0.796 173.984 174.700 0.132 0.000 0.995 55 T CA -0.420 61.712 62.100 0.053 0.000 0.970 55 T CB 1.532 70.400 68.868 -0.001 0.000 0.976 55 T HN 0.596 nan 8.240 nan 0.000 0.441 56 I N 2.570 123.205 120.570 0.108 0.000 2.433 56 I HA 0.359 4.530 4.170 0.001 0.000 0.292 56 I C 0.136 176.233 176.117 -0.034 0.000 1.001 56 I CA -0.824 60.513 61.300 0.060 0.000 1.119 56 I CB 1.663 39.679 38.000 0.026 0.000 1.289 56 I HN 0.433 nan 8.210 nan 0.000 0.438 57 E N 7.199 127.344 120.200 -0.090 0.000 2.175 57 E HA 0.621 4.971 4.350 0.001 0.000 0.278 57 E C -1.017 175.486 176.600 -0.162 0.000 0.969 57 E CA -0.564 55.763 56.400 -0.122 0.000 0.796 57 E CB 2.590 32.207 29.700 -0.137 0.000 1.104 57 E HN 0.429 nan 8.360 nan 0.000 0.395 58 L N 1.822 122.987 121.223 -0.097 0.000 2.371 58 L HA 0.512 4.853 4.340 0.001 0.000 0.262 58 L C -0.249 176.598 176.870 -0.039 0.000 1.006 58 L CA -1.180 53.627 54.840 -0.055 0.000 0.818 58 L CB 2.132 44.189 42.059 -0.002 0.000 1.354 58 L HN 0.238 nan 8.230 nan 0.000 0.415 59 R N 2.031 122.520 120.500 -0.019 0.000 2.229 59 R HA 0.543 4.883 4.340 0.001 0.000 0.332 59 R C -1.313 174.992 176.300 0.010 0.000 0.989 59 R CA -0.198 55.896 56.100 -0.010 0.000 0.842 59 R CB 0.346 30.638 30.300 -0.013 0.000 1.119 59 R HN 0.515 nan 8.270 nan 0.000 0.456 60 L N 3.602 124.829 121.223 0.007 0.000 2.349 60 L HA 0.317 4.657 4.340 0.001 0.000 0.275 60 L C 0.241 177.115 176.870 0.007 0.000 1.115 60 L CA -0.315 54.531 54.840 0.011 0.000 0.820 60 L CB 1.646 43.710 42.059 0.008 0.000 1.135 60 L HN 0.897 nan 8.230 nan 0.000 0.445 61 S N 3.264 118.967 115.700 0.005 0.000 2.617 61 S HA 0.353 4.823 4.470 0.001 0.000 0.237 61 S C 0.105 174.703 174.600 -0.003 0.000 1.142 61 S CA -0.553 57.648 58.200 0.001 0.000 1.167 61 S CB 0.185 63.386 63.200 0.002 0.000 1.068 61 S HN 0.641 nan 8.310 nan 0.000 0.470 62 L N 1.158 122.379 121.223 -0.003 0.000 3.333 62 L HA 0.494 4.834 4.340 0.001 0.000 0.299 62 L C 0.593 177.462 176.870 -0.002 0.000 1.256 62 L CA 0.138 54.973 54.840 -0.008 0.000 1.037 62 L CB 0.911 42.962 42.059 -0.013 0.000 1.423 62 L HN 0.772 nan 8.230 nan 0.000 0.605 63 G N 0.849 109.652 108.800 0.004 0.000 2.599 63 G HA2 -0.041 3.920 3.960 0.001 0.000 0.235 63 G HA3 -0.041 3.920 3.960 0.001 0.000 0.235 63 G C -1.331 173.573 174.900 0.007 0.000 3.235 63 G CA -0.280 44.823 45.100 0.005 0.000 0.824 63 G HN 0.078 nan 8.290 nan 0.000 0.510 64 P HA -0.160 nan 4.420 nan 0.000 0.221 64 P C 0.667 177.977 177.300 0.017 0.000 1.151 64 P CA 0.919 64.029 63.100 0.016 0.000 0.843 64 P CB 0.318 32.030 31.700 0.021 0.000 0.778 65 L N 0.871 122.103 121.223 0.015 0.000 2.264 65 L HA 0.356 4.696 4.340 0.001 0.000 0.287 65 L C 0.895 177.770 176.870 0.010 0.000 1.039 65 L CA -0.637 54.212 54.840 0.015 0.000 0.829 65 L CB 0.763 42.833 42.059 0.018 0.000 1.211 65 L HN 0.061 nan 8.230 nan 0.000 0.427 66 R N 2.306 122.811 120.500 0.009 0.000 2.799 66 R HA 0.943 5.284 4.340 0.001 0.000 0.270 66 R C -0.267 176.034 176.300 0.003 0.000 1.010 66 R CA -0.428 55.675 56.100 0.005 0.000 0.916 66 R CB 2.222 32.524 30.300 0.004 0.000 1.228 66 R HN 0.561 nan 8.270 nan 0.000 0.469 67 G N 0.990 109.790 108.800 -0.000 0.000 2.483 67 G HA2 -0.107 3.853 3.960 0.001 0.000 0.521 67 G HA3 -0.107 3.853 3.960 0.001 0.000 0.521 67 G C -1.639 173.256 174.900 -0.008 0.000 1.278 67 G CA -0.574 44.523 45.100 -0.005 0.000 0.965 67 G HN 0.648 nan 8.290 nan 0.000 0.504 68 D N 0.957 121.348 120.400 -0.014 0.000 2.389 68 D HA 0.604 5.244 4.640 0.001 0.000 0.247 68 D C 0.704 176.994 176.300 -0.017 0.000 1.128 68 D CA 1.346 55.333 54.000 -0.022 0.000 0.884 68 D CB 1.436 42.219 40.800 -0.029 0.000 1.194 68 D HN 1.132 nan 8.370 nan 0.000 0.441 69 A N 2.448 125.256 122.820 -0.020 0.000 2.527 69 A HA 0.780 5.100 4.320 0.001 0.000 0.293 69 A C -0.642 176.928 177.584 -0.024 0.000 1.117 69 A CA -0.800 51.229 52.037 -0.013 0.000 0.723 69 A CB 1.756 20.755 19.000 -0.002 0.000 1.313 69 A HN 0.461 nan 8.150 nan 0.000 0.411 70 R N 0.417 120.908 120.500 -0.014 0.000 2.575 70 R HA 0.646 4.987 4.340 0.001 0.000 0.293 70 R C -2.089 174.211 176.300 0.000 0.000 0.983 70 R CA -0.326 55.763 56.100 -0.019 0.000 0.887 70 R CB 2.058 32.346 30.300 -0.020 0.000 1.184 70 R HN 0.542 nan 8.270 nan 0.000 0.445 71 V N 4.502 124.414 119.914 -0.003 0.000 2.448 71 V HA 0.525 4.645 4.120 0.001 0.000 0.295 71 V C -0.367 175.717 176.094 -0.017 0.000 1.025 71 V CA -0.759 61.564 62.300 0.039 0.000 0.859 71 V CB 1.643 33.499 31.823 0.055 0.000 0.988 71 V HN 0.679 nan 8.190 nan 0.000 0.431 72 R N 3.202 123.669 120.500 -0.055 0.000 2.393 72 R HA 0.821 5.161 4.340 0.001 0.000 0.315 72 R C -0.691 175.419 176.300 -0.318 0.000 0.952 72 R CA -0.101 55.887 56.100 -0.186 0.000 0.842 72 R CB 1.587 31.814 30.300 -0.121 0.000 1.163 72 R HN 0.911 nan 8.270 nan 0.000 0.450 73 A N 2.209 124.638 122.820 -0.652 0.000 2.593 73 A HA 0.739 5.059 4.320 0.001 0.000 0.290 73 A C -1.358 175.805 177.584 -0.701 0.000 1.126 73 A CA -0.691 50.922 52.037 -0.707 0.000 0.695 73 A CB 2.286 20.906 19.000 -0.633 0.000 1.290 73 A HN 0.599 nan 8.150 nan 0.000 0.414 74 S N -0.355 115.111 115.700 -0.390 0.000 2.547 74 S HA 0.659 5.129 4.470 0.001 0.000 0.281 74 S C -1.060 173.496 174.600 -0.072 0.000 1.118 74 S CA -0.334 57.791 58.200 -0.126 0.000 0.947 74 S CB 0.778 63.937 63.200 -0.068 0.000 1.053 74 S HN 0.463 nan 8.310 nan 0.000 0.482 75 F N 2.298 122.363 119.950 0.192 0.000 2.471 75 F HA 0.231 4.758 4.527 0.000 0.000 0.353 75 F C 1.686 177.533 175.800 0.077 0.000 1.113 75 F CA 0.451 58.547 58.000 0.158 0.000 1.262 75 F CB 0.611 39.717 39.000 0.177 0.000 1.146 75 F HN 0.709 nan 8.300 nan 0.000 0.578 76 E N 0.482 120.815 120.200 0.223 0.000 2.513 76 E HA 0.004 4.355 4.350 0.001 0.000 0.225 76 E C -0.388 176.296 176.600 0.140 0.000 1.019 76 E CA -0.331 56.147 56.400 0.130 0.000 1.041 76 E CB -0.133 29.599 29.700 0.053 0.000 2.093 76 E HN 0.468 nan 8.360 nan 0.000 0.551 77 D N 0.680 121.147 120.400 0.111 0.000 2.424 77 D HA 0.173 4.814 4.640 0.001 0.000 0.244 77 D C -1.149 175.238 176.300 0.145 0.000 1.134 77 D CA 0.314 54.370 54.000 0.095 0.000 0.881 77 D CB 0.606 41.437 40.800 0.053 0.000 1.191 77 D HN -0.022 nan 8.370 nan 0.000 0.445 78 L N 3.177 124.480 121.223 0.132 0.000 2.564 78 L HA 0.263 4.604 4.340 0.001 0.000 0.259 78 L C -1.511 175.457 176.870 0.163 0.000 1.101 78 L CA -0.127 54.826 54.840 0.189 0.000 0.900 78 L CB 1.112 43.243 42.059 0.120 0.000 1.110 78 L HN 0.390 nan 8.230 nan 0.000 0.468 79 E N 4.315 124.593 120.200 0.131 0.000 2.149 79 E HA 0.284 4.634 4.350 0.001 0.000 0.255 79 E C -0.863 175.507 176.600 -0.385 0.000 0.888 79 E CA -0.699 55.664 56.400 -0.061 0.000 0.742 79 E CB 1.191 30.854 29.700 -0.062 0.000 1.164 79 E HN 0.457 nan 8.360 nan 0.000 0.422 80 K N 2.591 122.749 120.400 -0.404 0.000 2.350 80 K HA 0.210 4.530 4.320 0.001 0.000 0.279 80 K C -1.900 174.403 176.600 -0.495 0.000 1.027 80 K CA -1.151 54.679 56.287 -0.762 0.000 0.969 80 K CB 0.354 32.711 32.500 -0.237 0.000 0.954 80 K HN 0.175 nan 8.250 nan 0.000 0.474 81 P HA 0.066 nan 4.420 nan 0.000 0.263 81 P C -0.137 176.741 177.300 -0.703 0.000 1.821 81 P CA -0.310 62.308 63.100 -0.803 0.000 1.186 81 P CB 0.392 31.957 31.700 -0.225 0.000 1.623 82 S N -0.820 114.471 115.700 -0.682 0.000 2.575 82 S HA 0.185 4.655 4.470 0.001 0.000 0.230 82 S C 0.565 175.181 174.600 0.026 0.000 1.062 82 S CA -0.141 57.947 58.200 -0.187 0.000 0.913 82 S CB -0.009 63.114 63.200 -0.128 0.000 0.837 82 S HN 0.282 nan 8.310 nan 0.000 0.487 83 K N 0.110 120.537 120.400 0.044 0.000 2.542 83 K HA 0.810 5.130 4.320 0.001 0.000 0.259 83 K C -1.582 175.103 176.600 0.142 0.000 0.932 83 K CA -0.801 55.552 56.287 0.110 0.000 0.820 83 K CB 1.763 34.279 32.500 0.026 0.000 1.345 83 K HN 0.270 nan 8.250 nan 0.000 0.432 84 A N 1.366 124.059 122.820 -0.212 0.000 2.594 84 A HA 0.739 5.060 4.320 0.001 0.000 0.295 84 A C -1.338 176.056 177.584 -0.318 0.000 1.071 84 A CA -0.689 51.181 52.037 -0.278 0.000 0.685 84 A CB 2.261 20.990 19.000 -0.452 0.000 1.285 84 A HN 0.615 nan 8.150 nan 0.000 0.405 85 T N 0.767 115.308 114.554 -0.022 0.000 2.886 85 T HA 0.618 4.969 4.350 0.001 0.000 0.292 85 T C -1.058 173.671 174.700 0.048 0.000 1.012 85 T CA -0.362 61.747 62.100 0.015 0.000 0.982 85 T CB 1.542 70.426 68.868 0.028 0.000 1.018 85 T HN 0.714 nan 8.240 nan 0.000 0.451 86 V N 3.660 123.579 119.914 0.009 0.000 2.540 86 V HA 0.545 4.665 4.120 0.001 0.000 0.302 86 V C -0.395 175.623 176.094 -0.126 0.000 1.035 86 V CA -0.875 61.361 62.300 -0.108 0.000 0.873 86 V CB 1.969 33.764 31.823 -0.047 0.000 0.992 86 V HN 0.706 nan 8.190 nan 0.000 0.428 87 K N 2.729 122.964 120.400 -0.274 0.000 2.345 87 K HA 0.830 5.150 4.320 0.001 0.000 0.255 87 K C 0.005 176.210 176.600 -0.659 0.000 0.934 87 K CA -0.447 55.564 56.287 -0.460 0.000 0.801 87 K CB 2.519 34.853 32.500 -0.276 0.000 1.137 87 K HN 0.951 nan 8.250 nan 0.000 0.424 88 G N 0.315 108.435 108.800 -1.133 0.000 2.570 88 G HA2 0.442 4.402 3.960 0.001 0.000 0.310 88 G HA3 0.442 4.402 3.960 0.001 0.000 0.310 88 G C -1.468 173.050 174.900 -0.636 0.000 1.266 88 G CA -0.538 44.075 45.100 -0.811 0.000 0.825 88 G HN 0.538 nan 8.290 nan 0.000 0.483 89 S N -1.776 113.821 115.700 -0.172 0.000 2.588 89 S HA 0.887 5.357 4.470 0.001 0.000 0.275 89 S C -0.314 174.409 174.600 0.205 0.000 1.130 89 S CA -0.030 58.204 58.200 0.058 0.000 0.855 89 S CB 1.885 65.073 63.200 -0.019 0.000 1.116 89 S HN 2.007 nan 8.310 nan 0.000 0.472 90 G N 0.690 109.615 108.800 0.209 0.000 2.571 90 G HA2 0.715 4.675 3.960 0.001 0.000 0.304 90 G HA3 0.715 4.675 3.960 0.001 0.000 0.304 90 G C -1.428 173.523 174.900 0.085 0.000 1.314 90 G CA -0.848 44.339 45.100 0.146 0.000 0.975 90 G HN 0.579 nan 8.290 nan 0.000 0.485 91 R N 0.110 120.640 120.500 0.049 0.000 2.564 91 R HA 0.607 4.948 4.340 0.001 0.000 0.284 91 R C 0.068 176.380 176.300 0.020 0.000 1.031 91 R CA -0.473 55.645 56.100 0.031 0.000 0.904 91 R CB 2.090 32.399 30.300 0.016 0.000 1.199 91 R HN 0.767 nan 8.270 nan 0.000 0.443 92 G N 0.116 108.928 108.800 0.020 0.000 2.857 92 G HA2 0.452 4.413 3.960 0.001 0.000 0.217 92 G HA3 0.452 4.413 3.960 0.001 0.000 0.217 92 G C 0.541 175.445 174.900 0.006 0.000 1.357 92 G CA 0.173 45.279 45.100 0.011 0.000 1.033 92 G HN 0.487 nan 8.290 nan 0.000 0.571 93 A N -1.688 121.135 122.820 0.004 0.000 2.125 93 A HA 0.339 4.659 4.320 0.001 0.000 0.219 93 A C 1.762 179.347 177.584 0.003 0.000 1.156 93 A CA 2.178 54.215 52.037 0.001 0.000 0.671 93 A CB -0.298 18.702 19.000 0.001 0.000 0.794 93 A HN 1.611 nan 8.150 nan 0.000 0.459 94 G N -2.636 106.169 108.800 0.008 0.000 3.934 94 G HA2 0.392 4.352 3.960 0.001 0.000 0.212 94 G HA3 0.392 4.352 3.960 0.001 0.000 0.212 94 G C -0.009 174.898 174.900 0.012 0.000 1.126 94 G CA 0.674 45.778 45.100 0.007 0.000 0.877 94 G HN 0.280 nan 8.290 nan 0.000 0.556 95 S N 0.169 115.882 115.700 0.020 0.000 2.638 95 S HA 0.813 5.284 4.470 0.001 0.000 0.302 95 S C -0.369 174.253 174.600 0.037 0.000 1.096 95 S CA -0.313 57.906 58.200 0.031 0.000 0.953 95 S CB 2.079 65.305 63.200 0.043 0.000 1.107 95 S HN 0.577 nan 8.310 nan 0.000 0.503 96 T N -0.230 114.353 114.554 0.048 0.000 2.900 96 T HA 0.769 5.120 4.350 0.001 0.000 0.295 96 T C -1.243 173.511 174.700 0.091 0.000 1.044 96 T CA -0.754 61.380 62.100 0.057 0.000 0.995 96 T CB 1.342 70.233 68.868 0.038 0.000 1.072 96 T HN 0.387 nan 8.240 nan 0.000 0.473 97 L N 1.425 122.721 121.223 0.122 0.000 2.436 97 L HA 0.725 5.066 4.340 0.001 0.000 0.268 97 L C -1.799 175.190 176.870 0.200 0.000 0.974 97 L CA -0.346 54.605 54.840 0.186 0.000 0.826 97 L CB 2.102 44.307 42.059 0.243 0.000 1.291 97 L HN 0.769 nan 8.230 nan 0.000 0.406 98 D N 4.841 125.341 120.400 0.166 0.000 2.498 98 D HA 0.611 5.251 4.640 0.001 0.000 0.247 98 D C -1.149 175.215 176.300 0.107 0.000 1.070 98 D CA 0.330 54.380 54.000 0.084 0.000 0.842 98 D CB 2.097 42.897 40.800 -0.000 0.000 1.361 98 D HN 0.414 nan 8.370 nan 0.000 0.484 99 F N -1.503 118.388 119.950 -0.098 0.000 2.662 99 F HA 0.678 5.206 4.527 0.001 0.000 0.312 99 F C -1.184 174.488 175.800 -0.213 0.000 1.113 99 F CA -0.739 57.109 58.000 -0.253 0.000 0.951 99 F CB 1.692 40.480 39.000 -0.353 0.000 1.344 99 F HN -0.022 nan 8.300 nan 0.000 0.462 100 T N 3.100 117.571 114.554 -0.139 0.000 2.848 100 T HA 0.625 4.975 4.350 0.001 0.000 0.285 100 T C -1.764 173.020 174.700 0.140 0.000 0.995 100 T CA -0.421 61.637 62.100 -0.070 0.000 0.970 100 T CB 1.631 70.455 68.868 -0.073 0.000 0.976 100 T HN 0.803 nan 8.240 nan 0.000 0.441 101 L N 3.747 125.151 121.223 0.302 0.000 2.349 101 L HA 0.648 4.989 4.340 0.001 0.000 0.278 101 L C -0.729 176.341 176.870 0.333 0.000 0.996 101 L CA -0.391 54.708 54.840 0.432 0.000 0.825 101 L CB 0.996 43.406 42.059 0.586 0.000 1.243 101 L HN 0.522 nan 8.230 nan 0.000 0.412 102 R N 5.396 126.098 120.500 0.337 0.000 2.494 102 R HA 0.695 5.035 4.340 0.001 0.000 0.305 102 R C -1.407 175.114 176.300 0.367 0.000 0.959 102 R CA -0.558 55.673 56.100 0.218 0.000 0.864 102 R CB 1.768 32.154 30.300 0.144 0.000 1.159 102 R HN 0.657 nan 8.270 nan 0.000 0.446 103 F N -0.499 119.604 119.950 0.255 0.000 2.613 103 F HA 0.898 5.425 4.527 0.001 0.000 0.314 103 F C -1.236 174.698 175.800 0.223 0.000 1.075 103 F CA -1.297 56.859 58.000 0.261 0.000 0.945 103 F CB 1.779 40.940 39.000 0.267 0.000 1.310 103 F HN 0.507 nan 8.300 nan 0.000 0.467 104 A N 1.654 124.722 122.820 0.414 0.000 2.414 104 A HA 0.800 5.120 4.320 0.001 0.000 0.306 104 A C -1.813 175.948 177.584 0.294 0.000 1.054 104 A CA -0.884 51.316 52.037 0.271 0.000 0.724 104 A CB 1.734 20.824 19.000 0.150 0.000 1.267 104 A HN 0.836 nan 8.150 nan 0.000 0.418 105 V N 2.341 122.416 119.914 0.268 0.000 2.409 105 V HA 0.467 4.587 4.120 0.001 0.000 0.291 105 V C -0.376 175.774 176.094 0.092 0.000 1.020 105 V CA -0.386 62.028 62.300 0.190 0.000 0.848 105 V CB 1.168 33.169 31.823 0.295 0.000 0.990 105 V HN 0.981 nan 8.190 nan 0.000 0.430 106 E N 5.401 125.630 120.200 0.049 0.000 2.256 106 E HA 0.497 4.848 4.350 0.001 0.000 0.267 106 E C -2.836 173.773 176.600 0.014 0.000 0.892 106 E CA -2.331 54.083 56.400 0.023 0.000 0.775 106 E CB 2.157 31.866 29.700 0.015 0.000 1.207 106 E HN 0.397 nan 8.360 nan 0.000 0.420 107 P HA -0.022 nan 4.420 nan 0.000 0.265 107 P C -0.725 176.578 177.300 0.004 0.000 1.193 107 P CA 0.133 63.237 63.100 0.007 0.000 0.765 107 P CB 0.522 32.224 31.700 0.003 0.000 0.823 108 S N 2.786 118.489 115.700 0.004 0.000 2.381 108 S HA 0.482 4.952 4.470 0.001 0.000 0.193 108 S C 0.483 175.086 174.600 0.005 0.000 1.287 108 S CA 0.117 58.319 58.200 0.003 0.000 1.199 108 S CB -0.867 62.333 63.200 0.000 0.000 1.214 108 S HN 0.827 nan 8.310 nan 0.000 0.444 109 G N 2.157 110.959 108.800 0.004 0.000 2.295 109 G HA2 -0.047 3.914 3.960 0.001 0.000 0.287 109 G HA3 -0.047 3.914 3.960 0.001 0.000 0.287 109 G C 1.320 176.223 174.900 0.005 0.000 1.055 109 G CA 0.807 45.909 45.100 0.004 0.000 0.922 109 G HN 2.076 nan 8.290 nan 0.000 0.503 110 G N -2.117 106.686 108.800 0.005 0.000 2.284 110 G HA2 0.058 4.018 3.960 0.001 0.000 0.261 110 G HA3 0.058 4.018 3.960 0.001 0.000 0.261 110 G C 1.638 176.543 174.900 0.008 0.000 0.997 110 G CA 1.263 46.366 45.100 0.006 0.000 0.621 110 G HN 2.155 nan 8.290 nan 0.000 0.534 111 G N -0.606 108.199 108.800 0.008 0.000 2.509 111 G HA2 0.597 4.558 3.960 0.001 0.000 0.269 111 G HA3 0.597 4.558 3.960 0.001 0.000 0.269 111 G C -0.089 174.817 174.900 0.009 0.000 1.416 111 G CA 0.686 45.791 45.100 0.009 0.000 1.052 111 G HN 0.993 nan 8.290 nan 0.000 0.542 112 S N -1.301 114.402 115.700 0.006 0.000 2.526 112 S HA 0.553 5.023 4.470 0.001 0.000 0.293 112 S C -0.464 174.118 174.600 -0.030 0.000 1.092 112 S CA -0.624 57.575 58.200 -0.001 0.000 0.980 112 S CB 2.120 65.326 63.200 0.010 0.000 1.048 112 S HN 0.625 nan 8.310 nan 0.000 0.483 113 R N 1.985 122.461 120.500 -0.040 0.000 2.338 113 R HA 0.610 4.950 4.340 0.001 0.000 0.317 113 R C -1.536 174.685 176.300 -0.131 0.000 0.968 113 R CA -0.427 55.619 56.100 -0.090 0.000 0.849 113 R CB 0.739 31.010 30.300 -0.047 0.000 1.128 113 R HN 0.465 nan 8.270 nan 0.000 0.448 114 V N 3.988 123.696 119.914 -0.343 0.000 2.350 114 V HA 0.289 4.410 4.120 0.001 0.000 0.276 114 V C -0.370 175.621 176.094 -0.171 0.000 1.028 114 V CA -0.383 61.711 62.300 -0.342 0.000 0.860 114 V CB 1.379 32.720 31.823 -0.803 0.000 0.990 114 V HN 0.805 nan 8.190 nan 0.000 0.453 115 S N 5.750 121.488 115.700 0.063 0.000 2.501 115 S HA 0.771 5.242 4.470 0.001 0.000 0.301 115 S C -0.841 173.941 174.600 0.302 0.000 1.096 115 S CA -0.673 57.589 58.200 0.104 0.000 1.063 115 S CB 1.452 64.674 63.200 0.036 0.000 1.042 115 S HN 0.869 nan 8.310 nan 0.000 0.494 116 W N 0.017 121.414 121.300 0.161 0.000 3.213 116 W HA 0.747 5.407 4.660 0.001 0.000 0.318 116 W C -2.502 174.152 176.519 0.225 0.000 1.248 116 W CA -1.020 56.469 57.345 0.240 0.000 1.187 116 W CB 0.529 30.151 29.460 0.270 0.000 1.403 116 W HN 0.375 nan 8.180 nan 0.000 0.556 117 V N 3.040 123.260 119.914 0.511 0.000 2.668 117 V HA 0.423 4.543 4.120 0.001 0.000 0.304 117 V C -1.330 175.117 176.094 0.588 0.000 1.071 117 V CA -0.562 61.956 62.300 0.364 0.000 0.894 117 V CB 1.984 33.916 31.823 0.182 0.000 1.008 117 V HN 0.481 nan 8.190 nan 0.000 0.425 118 F N 3.736 123.984 119.950 0.497 0.000 2.482 118 F HA 0.708 5.236 4.527 0.001 0.000 0.331 118 F C -0.019 175.984 175.800 0.338 0.000 1.115 118 F CA -0.011 58.254 58.000 0.442 0.000 0.955 118 F CB 1.451 40.739 39.000 0.479 0.000 1.136 118 F HN 0.537 nan 8.300 nan 0.000 0.452 119 E N 3.681 123.736 120.200 -0.242 0.000 2.266 119 E HA 0.666 5.017 4.350 0.001 0.000 0.268 119 E C -0.834 175.539 176.600 -0.378 0.000 0.879 119 E CA -1.176 55.129 56.400 -0.158 0.000 0.762 119 E CB 2.270 31.953 29.700 -0.030 0.000 1.199 119 E HN 0.890 nan 8.360 nan 0.000 0.422 120 G N 1.714 110.439 108.800 -0.125 0.000 2.692 120 G HA2 0.457 4.418 3.960 0.001 0.000 0.291 120 G HA3 0.457 4.418 3.960 0.001 0.000 0.291 120 G C -1.356 173.595 174.900 0.086 0.000 1.423 120 G CA -0.782 44.301 45.100 -0.028 0.000 0.843 120 G HN 0.463 nan 8.290 nan 0.000 0.486 121 N N -0.937 117.820 118.700 0.094 0.000 2.342 121 N HA 0.603 5.344 4.740 0.001 0.000 0.293 121 N C -0.963 174.621 175.510 0.122 0.000 1.026 121 N CA -0.570 52.538 53.050 0.097 0.000 0.857 121 N CB 3.059 41.582 38.487 0.061 0.000 1.256 121 N HN 0.308 nan 8.380 nan 0.000 0.484 122 V N 0.927 120.917 119.914 0.126 0.000 2.495 122 V HA 0.841 4.961 4.120 0.001 0.000 0.298 122 V C 0.444 176.596 176.094 0.097 0.000 1.031 122 V CA -0.559 61.816 62.300 0.125 0.000 0.871 122 V CB 1.537 33.447 31.823 0.146 0.000 0.988 122 V HN 0.807 nan 8.190 nan 0.000 0.432 123 G N 1.580 110.423 108.800 0.073 0.000 2.730 123 G HA2 0.819 4.779 3.960 0.001 0.000 0.289 123 G HA3 0.819 4.779 3.960 0.001 0.000 0.289 123 G C -0.006 174.912 174.900 0.029 0.000 1.341 123 G CA 0.030 45.155 45.100 0.042 0.000 0.932 123 G HN 1.496 nan 8.290 nan 0.000 0.481 124 G N -1.221 107.576 108.800 -0.006 0.000 2.527 124 G HA2 -0.166 3.795 3.960 0.001 0.000 0.227 124 G HA3 -0.166 3.795 3.960 0.001 0.000 0.227 124 G C 1.155 176.059 174.900 0.007 0.000 1.291 124 G CA 0.088 45.181 45.100 -0.011 0.000 0.904 124 G HN 1.171 nan 8.290 nan 0.000 0.577 125 L N 0.287 121.519 121.223 0.016 0.000 2.010 125 L HA -0.199 4.141 4.340 0.001 0.000 0.219 125 L C 3.539 180.447 176.870 0.063 0.000 1.077 125 L CA 2.920 57.780 54.840 0.033 0.000 0.773 125 L CB -0.876 41.200 42.059 0.028 0.000 0.892 125 L HN 1.028 nan 8.230 nan 0.000 0.436 126 A N -0.502 122.357 122.820 0.065 0.000 2.076 126 A HA -0.126 4.194 4.320 0.001 0.000 0.220 126 A C 2.366 180.020 177.584 0.116 0.000 1.160 126 A CA 1.492 53.579 52.037 0.083 0.000 0.653 126 A CB -0.620 18.426 19.000 0.077 0.000 0.801 126 A HN 0.471 nan 8.150 nan 0.000 0.455 127 A N 0.222 123.121 122.820 0.132 0.000 2.172 127 A HA 0.032 4.352 4.320 0.001 0.000 0.216 127 A C 2.278 180.052 177.584 0.318 0.000 1.154 127 A CA 1.721 53.880 52.037 0.203 0.000 0.701 127 A CB -0.639 18.468 19.000 0.178 0.000 0.789 127 A HN 0.884 nan 8.150 nan 0.000 0.465 128 S N -0.852 115.015 115.700 0.278 0.000 2.478 128 S HA 0.021 4.491 4.470 0.001 0.000 0.222 128 S C 1.780 176.470 174.600 0.149 0.000 1.008 128 S CA 0.848 59.225 58.200 0.294 0.000 0.928 128 S CB -0.483 62.861 63.200 0.239 0.000 0.781 128 S HN 0.518 nan 8.310 nan 0.000 0.518 129 M N 1.531 121.202 119.600 0.118 0.000 2.394 129 M HA 0.203 4.684 4.480 0.001 0.000 0.264 129 M C 1.287 177.622 176.300 0.058 0.000 1.073 129 M CA 0.752 56.099 55.300 0.078 0.000 1.111 129 M CB -0.904 31.740 32.600 0.072 0.000 1.401 129 M HN 0.569 nan 8.290 nan 0.000 0.448 130 G N -0.203 108.633 108.800 0.059 0.000 2.716 130 G HA2 -0.124 3.837 3.960 0.001 0.000 0.686 130 G HA3 -0.124 3.837 3.960 0.001 0.000 0.686 130 G C 0.405 175.334 174.900 0.048 0.000 1.337 130 G CA -0.537 44.583 45.100 0.034 0.000 0.829 130 G HN 0.412 nan 8.290 nan 0.000 0.599 131 G N 0.164 108.990 108.800 0.042 0.000 2.432 131 G HA2 -0.147 3.813 3.960 0.001 0.000 0.219 131 G HA3 -0.147 3.813 3.960 0.001 0.000 0.219 131 G C 1.638 176.573 174.900 0.058 0.000 1.135 131 G CA 1.678 46.812 45.100 0.056 0.000 0.767 131 G HN 0.946 nan 8.290 nan 0.000 0.550 132 R N -0.182 120.342 120.500 0.040 0.000 2.062 132 R HA -0.022 4.319 4.340 0.001 0.000 0.231 132 R C 2.609 178.937 176.300 0.047 0.000 1.136 132 R CA 1.518 57.641 56.100 0.039 0.000 0.948 132 R CB -0.399 29.915 30.300 0.024 0.000 0.845 132 R HN 0.225 nan 8.270 nan 0.000 0.430 133 V N 1.445 121.385 119.914 0.043 0.000 2.295 133 V HA -0.241 3.880 4.120 0.001 0.000 0.246 133 V C 2.405 178.531 176.094 0.054 0.000 1.049 133 V CA 1.653 63.978 62.300 0.042 0.000 1.024 133 V CB -0.411 31.435 31.823 0.038 0.000 0.648 133 V HN 0.363 nan 8.190 nan 0.000 0.447 134 L N 0.135 121.400 121.223 0.070 0.000 2.131 134 L HA -0.206 4.134 4.340 0.001 0.000 0.210 134 L C 2.365 179.302 176.870 0.112 0.000 1.092 134 L CA 2.077 56.969 54.840 0.087 0.000 0.759 134 L CB -0.657 41.466 42.059 0.107 0.000 0.903 134 L HN 0.471 nan 8.230 nan 0.000 0.435 135 D N -0.371 120.113 120.400 0.139 0.000 2.117 135 D HA -0.172 4.468 4.640 0.001 0.000 0.197 135 D C 2.182 178.552 176.300 0.118 0.000 0.987 135 D CA 1.494 55.615 54.000 0.202 0.000 0.829 135 D CB 0.195 41.103 40.800 0.180 0.000 0.961 135 D HN 0.067 nan 8.370 nan 0.000 0.460 136 S N -0.439 115.304 115.700 0.071 0.000 2.365 136 S HA -0.155 4.315 4.470 0.001 0.000 0.225 136 S C 2.031 176.635 174.600 0.006 0.000 1.039 136 S CA 1.017 59.238 58.200 0.036 0.000 1.033 136 S CB -0.355 62.861 63.200 0.027 0.000 0.887 136 S HN 0.336 nan 8.310 nan 0.000 0.447 137 L N 0.741 121.967 121.223 0.005 0.000 2.072 137 L HA -0.018 4.323 4.340 0.001 0.000 0.205 137 L C 2.813 179.638 176.870 -0.076 0.000 1.079 137 L CA 1.015 55.840 54.840 -0.024 0.000 0.752 137 L CB -0.751 41.305 42.059 -0.005 0.000 0.906 137 L HN 0.314 nan 8.230 nan 0.000 0.436 138 A N 0.407 123.173 122.820 -0.090 0.000 1.877 138 A HA -0.205 4.116 4.320 0.001 0.000 0.216 138 A C 2.389 179.778 177.584 -0.324 0.000 1.186 138 A CA 1.460 53.345 52.037 -0.253 0.000 0.620 138 A CB -0.491 18.323 19.000 -0.311 0.000 0.822 138 A HN 0.294 nan 8.150 nan 0.000 0.443 139 R N -0.864 119.521 120.500 -0.192 0.000 2.127 139 R HA -0.097 4.243 4.340 0.001 0.000 0.238 139 R C 2.458 178.681 176.300 -0.129 0.000 1.134 139 R CA 1.509 57.531 56.100 -0.131 0.000 0.975 139 R CB -0.259 30.039 30.300 -0.002 0.000 0.865 139 R HN 0.495 nan 8.270 nan 0.000 0.447 140 R N -0.141 120.293 120.500 -0.110 0.000 2.081 140 R HA -0.118 4.222 4.340 0.001 0.000 0.235 140 R C 2.243 178.453 176.300 -0.150 0.000 1.131 140 R CA 1.612 57.649 56.100 -0.105 0.000 0.960 140 R CB -0.236 30.021 30.300 -0.072 0.000 0.856 140 R HN 0.097 nan 8.270 nan 0.000 0.436 141 M N 0.775 120.266 119.600 -0.182 0.000 2.067 141 M HA -0.118 4.363 4.480 0.001 0.000 0.260 141 M C 1.845 177.951 176.300 -0.324 0.000 1.069 141 M CA 1.703 56.868 55.300 -0.225 0.000 1.117 141 M CB -0.186 32.280 32.600 -0.222 0.000 1.334 141 M HN 0.069 nan 8.290 nan 0.000 0.407 142 I N 0.330 120.680 120.570 -0.368 0.000 2.163 142 I HA -0.364 3.807 4.170 0.001 0.000 0.243 142 I C 2.021 177.925 176.117 -0.354 0.000 1.085 142 I CA 1.322 62.368 61.300 -0.424 0.000 1.347 142 I CB -0.830 36.958 38.000 -0.354 0.000 1.044 142 I HN 0.380 nan 8.210 nan 0.000 0.408 143 N N 0.642 119.196 118.700 -0.243 0.000 2.166 143 N HA -0.175 4.565 4.740 0.001 0.000 0.186 143 N C 1.456 176.821 175.510 -0.241 0.000 1.019 143 N CA 1.358 54.285 53.050 -0.206 0.000 0.856 143 N CB -0.383 38.027 38.487 -0.129 0.000 0.993 143 N HN 0.351 nan 8.380 nan 0.000 0.426 144 D N 0.285 120.544 120.400 -0.236 0.000 2.144 144 D HA -0.047 4.593 4.640 0.001 0.000 0.200 144 D C 2.080 178.195 176.300 -0.308 0.000 0.978 144 D CA 0.431 54.298 54.000 -0.221 0.000 0.833 144 D CB -0.109 40.590 40.800 -0.169 0.000 0.961 144 D HN -0.006 nan 8.370 nan 0.000 0.470 145 V N 1.142 120.792 119.914 -0.439 0.000 2.307 145 V HA -0.189 3.932 4.120 0.001 0.000 0.245 145 V C 2.516 178.291 176.094 -0.532 0.000 1.045 145 V CA 1.052 62.986 62.300 -0.609 0.000 1.024 145 V CB -0.259 31.049 31.823 -0.859 0.000 0.651 145 V HN 0.174 nan 8.190 nan 0.000 0.449 146 I N -0.166 120.064 120.570 -0.566 0.000 2.226 146 I HA -0.208 3.963 4.170 0.001 0.000 0.245 146 I C 2.551 178.369 176.117 -0.497 0.000 1.100 146 I CA 1.473 62.348 61.300 -0.708 0.000 1.374 146 I CB -0.391 37.104 38.000 -0.841 0.000 1.057 146 I HN 0.246 nan 8.210 nan 0.000 0.413 147 S N 0.742 116.233 115.700 -0.348 0.000 2.383 147 S HA -0.137 4.333 4.470 0.001 0.000 0.229 147 S C 2.091 176.568 174.600 -0.205 0.000 1.030 147 S CA 1.395 59.453 58.200 -0.237 0.000 1.002 147 S CB -0.631 62.463 63.200 -0.177 0.000 0.829 147 S HN 0.660 nan 8.310 nan 0.000 0.467 148 G N 1.029 109.698 108.800 -0.218 0.000 2.408 148 G HA2 -0.117 3.844 3.960 0.001 0.000 0.217 148 G HA3 -0.117 3.844 3.960 0.001 0.000 0.217 148 G C 1.436 176.260 174.900 -0.126 0.000 1.150 148 G CA 0.791 45.799 45.100 -0.153 0.000 0.776 148 G HN 0.421 nan 8.290 nan 0.000 0.542 149 V N 0.783 120.589 119.914 -0.180 0.000 2.295 149 V HA -0.164 3.956 4.120 0.001 0.000 0.246 149 V C 2.794 178.727 176.094 -0.269 0.000 1.049 149 V CA 2.242 64.451 62.300 -0.153 0.000 1.024 149 V CB -0.438 31.300 31.823 -0.142 0.000 0.648 149 V HN 0.341 nan 8.190 nan 0.000 0.447 150 K N -0.295 119.972 120.400 -0.222 0.000 2.063 150 K HA -0.218 4.102 4.320 0.001 0.000 0.208 150 K C 2.410 178.912 176.600 -0.164 0.000 1.048 150 K CA 1.633 57.818 56.287 -0.171 0.000 0.928 150 K CB -0.273 32.144 32.500 -0.138 0.000 0.713 150 K HN 0.292 nan 8.250 nan 0.000 0.442 151 R N 1.158 121.571 120.500 -0.146 0.000 2.073 151 R HA -0.140 4.200 4.340 0.001 0.000 0.234 151 R C 1.845 178.073 176.300 -0.119 0.000 1.134 151 R CA 1.449 57.483 56.100 -0.110 0.000 0.952 151 R CB 0.070 30.319 30.300 -0.085 0.000 0.850 151 R HN 0.129 nan 8.270 nan 0.000 0.433 152 E N 0.623 120.739 120.200 -0.139 0.000 2.204 152 E HA -0.146 4.204 4.350 0.001 0.000 0.194 152 E C 1.977 178.420 176.600 -0.263 0.000 0.989 152 E CA 0.785 57.113 56.400 -0.120 0.000 0.824 152 E CB -0.019 29.719 29.700 0.063 0.000 0.756 152 E HN 0.428 nan 8.360 nan 0.000 0.477 153 L N -0.399 120.569 121.223 -0.424 0.000 2.478 153 L HA 0.062 4.403 4.340 0.001 0.000 0.223 153 L C 1.227 177.990 176.870 -0.179 0.000 1.140 153 L CA 0.543 55.162 54.840 -0.368 0.000 0.842 153 L CB -0.139 41.669 42.059 -0.419 0.000 0.953 153 L HN 0.205 nan 8.230 nan 0.000 0.452 154 G N 0.139 108.857 108.800 -0.138 0.000 2.171 154 G HA2 -0.196 3.764 3.960 0.001 0.000 0.238 154 G HA3 -0.196 3.764 3.960 0.001 0.000 0.238 154 G C 0.059 174.917 174.900 -0.070 0.000 1.039 154 G CA -0.338 44.712 45.100 -0.084 0.000 0.759 154 G HN 0.244 nan 8.290 nan 0.000 0.501 155 E N -0.298 119.855 120.200 -0.079 0.000 2.392 155 E HA 0.695 5.046 4.350 0.001 0.000 0.256 155 E C 0.757 177.331 176.600 -0.044 0.000 1.145 155 E CA 0.972 57.338 56.400 -0.056 0.000 0.929 155 E CB 1.504 31.170 29.700 -0.057 0.000 0.998 155 E HN 1.801 nan 8.360 nan 0.000 0.442 156 A N 0.000 122.801 122.820 -0.031 0.000 2.254 156 A HA 0.000 4.320 4.320 0.001 0.000 0.244 156 A CA 0.000 52.022 52.037 -0.025 0.000 0.836 156 A CB 0.000 18.981 19.000 -0.031 0.000 0.831 156 A HN 0.000 nan 8.150 nan 0.000 0.486