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 3ky8_1_B DATA FIRST_RESID 2 DATA SEQUENCE ANIVFIATSL DGYIADKRGK LDWLHSVPNP NNVDTGFVAL XERVDGLVXG DATA SEQUENCE RNTLDXVLSF DCDWPYSKPV FVLSNTXTEV PQGYEDKVFL VKGKLVDIIA DATA SEQUENCE DLNAKGFNEL YIDGGVTIQN FLKEDLIDEX VITRFPILLG GGVPLFGELE DATA SEQUENCE SSLSFNVIKS EVVLDSLTQT TYHRKR 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 2 A HA 0.000 nan 4.320 nan 0.000 0.244 2 A C 0.000 177.642 177.584 0.097 0.000 1.274 2 A CA 0.000 52.070 52.037 0.055 0.000 0.836 2 A CB 0.000 19.011 19.000 0.018 0.000 0.831 3 N N 1.119 119.894 118.700 0.125 0.000 2.444 3 N HA 0.637 5.376 4.740 -0.001 0.000 0.262 3 N C -1.147 174.448 175.510 0.142 0.000 0.974 3 N CA 0.015 53.161 53.050 0.161 0.000 0.933 3 N CB 1.303 39.948 38.487 0.263 0.000 1.137 3 N HN 0.578 nan 8.380 nan 0.000 0.498 4 I N 1.463 122.117 120.570 0.140 0.000 2.436 4 I HA 0.307 4.476 4.170 -0.001 0.000 0.289 4 I C -0.154 176.090 176.117 0.212 0.000 1.010 4 I CA -0.942 60.450 61.300 0.154 0.000 1.098 4 I CB 2.120 40.186 38.000 0.110 0.000 1.266 4 I HN -0.006 nan 8.210 nan 0.000 0.434 5 V N 6.328 126.369 119.914 0.212 0.000 2.439 5 V HA 0.360 4.479 4.120 -0.001 0.000 0.282 5 V C -0.835 175.429 176.094 0.284 0.000 1.039 5 V CA -0.460 61.985 62.300 0.241 0.000 0.913 5 V CB 1.454 33.371 31.823 0.157 0.000 0.983 5 V HN 0.518 nan 8.190 nan 0.000 0.460 6 F N 6.824 126.867 119.950 0.154 0.000 2.828 6 F HA 0.750 5.276 4.527 -0.001 0.000 0.355 6 F C -0.899 175.003 175.800 0.171 0.000 1.200 6 F CA -0.348 57.690 58.000 0.064 0.000 1.062 6 F CB 0.847 39.730 39.000 -0.196 0.000 1.351 6 F HN 0.422 nan 8.300 nan 0.000 0.504 7 I N 3.856 124.334 120.570 -0.153 0.000 2.918 7 I HA 0.783 4.953 4.170 -0.001 0.000 0.301 7 I C -1.422 174.643 176.117 -0.087 0.000 1.312 7 I CA -0.772 60.512 61.300 -0.027 0.000 1.007 7 I CB 2.110 40.131 38.000 0.035 0.000 1.281 7 I HN 0.624 nan 8.210 nan 0.000 0.440 8 A N 3.564 126.390 122.820 0.011 0.000 2.312 8 A HA 0.799 5.119 4.320 -0.001 0.000 0.326 8 A C -0.588 177.137 177.584 0.236 0.000 1.172 8 A CA -0.339 51.779 52.037 0.134 0.000 0.821 8 A CB 1.477 20.565 19.000 0.147 0.000 1.166 8 A HN 0.624 nan 8.150 nan 0.000 0.493 9 T N 0.447 115.195 114.554 0.324 0.000 2.909 9 T HA 0.573 4.923 4.350 -0.001 0.000 0.299 9 T C 0.328 175.180 174.700 0.253 0.000 1.073 9 T CA 0.116 62.362 62.100 0.245 0.000 0.999 9 T CB 0.991 69.896 68.868 0.062 0.000 1.098 9 T HN 1.310 nan 8.240 nan 0.000 0.477 10 S N 3.179 118.819 115.700 -0.100 0.000 2.596 10 S HA 0.182 4.651 4.470 -0.001 0.000 0.260 10 S C 1.495 176.090 174.600 -0.008 0.000 1.336 10 S CA -0.633 57.466 58.200 -0.169 0.000 0.993 10 S CB 0.276 63.216 63.200 -0.433 0.000 0.923 10 S HN 0.601 nan 8.310 nan 0.000 0.567 11 L N 1.057 122.292 121.223 0.021 0.000 2.079 11 L HA -0.071 4.269 4.340 -0.001 0.000 0.210 11 L C 1.538 178.402 176.870 -0.009 0.000 1.081 11 L CA 2.260 57.118 54.840 0.029 0.000 0.752 11 L CB -1.397 40.684 42.059 0.036 0.000 0.896 11 L HN 0.919 nan 8.230 nan 0.000 0.433 12 D N -1.329 119.052 120.400 -0.032 0.000 2.324 12 D HA 0.168 4.807 4.640 -0.001 0.000 0.235 12 D C 1.431 177.558 176.300 -0.288 0.000 1.095 12 D CA 0.609 54.558 54.000 -0.085 0.000 0.871 12 D CB -0.621 40.187 40.800 0.014 0.000 0.906 12 D HN 0.410 nan 8.370 nan 0.000 0.522 13 G N -0.421 108.247 108.800 -0.221 0.000 2.137 13 G HA2 -0.278 3.681 3.960 -0.001 0.000 0.237 13 G HA3 -0.278 3.681 3.960 -0.001 0.000 0.237 13 G C -0.493 174.159 174.900 -0.412 0.000 1.002 13 G CA -0.200 44.740 45.100 -0.267 0.000 0.702 13 G HN 0.366 nan 8.290 nan 0.000 0.515 14 Y N -0.487 119.714 120.300 -0.165 0.000 2.352 14 Y HA 0.571 5.120 4.550 -0.001 0.000 0.326 14 Y C 1.788 177.607 175.900 -0.136 0.000 1.166 14 Y CA -0.641 57.350 58.100 -0.182 0.000 1.182 14 Y CB 0.956 39.261 38.460 -0.259 0.000 1.216 14 Y HN 0.174 nan 8.280 nan 0.000 0.474 15 I N -0.994 119.662 120.570 0.144 0.000 3.941 15 I HA 0.643 4.812 4.170 -0.001 0.000 0.321 15 I C 0.415 176.752 176.117 0.367 0.000 1.284 15 I CA 0.083 61.524 61.300 0.236 0.000 1.226 15 I CB 0.315 38.374 38.000 0.099 0.000 1.045 15 I HN 0.414 nan 8.210 nan 0.000 0.420 16 A N 1.623 124.609 122.820 0.277 0.000 2.587 16 A HA 0.573 4.892 4.320 -0.001 0.000 0.293 16 A C -1.235 176.405 177.584 0.093 0.000 1.087 16 A CA -0.547 51.677 52.037 0.311 0.000 0.692 16 A CB 1.215 20.323 19.000 0.181 0.000 1.291 16 A HN 0.347 nan 8.150 nan 0.000 0.407 17 D N 0.120 120.578 120.400 0.097 0.000 2.447 17 D HA 0.140 4.779 4.640 -0.001 0.000 0.265 17 D C 1.081 177.292 176.300 -0.148 0.000 1.250 17 D CA -0.021 53.891 54.000 -0.147 0.000 1.046 17 D CB 0.396 41.149 40.800 -0.078 0.000 1.095 17 D HN 0.603 nan 8.370 nan 0.000 0.555 18 K N -0.560 119.718 120.400 -0.203 0.000 2.442 18 K HA -0.135 4.185 4.320 -0.001 0.000 0.199 18 K C 1.017 177.570 176.600 -0.078 0.000 1.044 18 K CA 0.887 57.076 56.287 -0.163 0.000 0.941 18 K CB -0.152 32.250 32.500 -0.163 0.000 0.759 18 K HN 0.312 nan 8.250 nan 0.000 0.472 19 R N -0.138 120.338 120.500 -0.041 0.000 2.432 19 R HA 0.125 4.464 4.340 -0.001 0.000 0.260 19 R C 0.594 176.902 176.300 0.012 0.000 0.935 19 R CA 0.353 56.447 56.100 -0.009 0.000 1.080 19 R CB 0.828 31.131 30.300 0.004 0.000 1.155 19 R HN 0.476 nan 8.270 nan 0.000 0.531 20 G N 1.795 110.606 108.800 0.019 0.000 2.159 20 G HA2 -0.310 3.650 3.960 -0.001 0.000 0.256 20 G HA3 -0.310 3.650 3.960 -0.001 0.000 0.256 20 G C 0.006 174.957 174.900 0.085 0.000 0.977 20 G CA 0.173 45.300 45.100 0.044 0.000 0.652 20 G HN 0.255 nan 8.290 nan 0.000 0.531 21 K N -0.845 119.621 120.400 0.110 0.000 2.139 21 K HA 0.784 5.104 4.320 -0.001 0.000 0.243 21 K C 0.844 177.562 176.600 0.196 0.000 0.983 21 K CA -0.832 55.535 56.287 0.132 0.000 0.890 21 K CB 1.211 33.773 32.500 0.104 0.000 1.090 21 K HN 0.056 nan 8.250 nan 0.000 0.445 22 L N 1.427 122.683 121.223 0.054 0.000 3.122 22 L HA 0.099 4.439 4.340 -0.001 0.000 0.274 22 L C 0.225 176.828 176.870 -0.444 0.000 1.222 22 L CA -0.095 54.583 54.840 -0.271 0.000 1.028 22 L CB 0.409 42.313 42.059 -0.259 0.000 1.386 22 L HN 0.600 nan 8.230 nan 0.000 0.578 23 D N 1.101 121.446 120.400 -0.093 0.000 2.182 23 D HA -0.222 4.417 4.640 -0.001 0.000 0.201 23 D C 1.968 178.222 176.300 -0.077 0.000 0.986 23 D CA 1.269 55.276 54.000 0.011 0.000 0.847 23 D CB -0.078 40.779 40.800 0.095 0.000 0.942 23 D HN 0.557 nan 8.370 nan 0.000 0.467 24 W N 1.226 122.456 121.300 -0.117 0.000 2.468 24 W HA -0.016 4.644 4.660 -0.001 0.000 0.262 24 W C 1.378 177.702 176.519 -0.324 0.000 1.241 24 W CA 0.109 57.360 57.345 -0.157 0.000 1.232 24 W CB -1.120 28.241 29.460 -0.165 0.000 1.124 24 W HN -0.001 nan 8.180 nan 0.000 0.597 25 L N 0.912 121.409 121.223 -1.210 0.000 2.201 25 L HA -0.162 4.178 4.340 -0.001 0.000 0.212 25 L C 1.886 178.402 176.870 -0.590 0.000 1.105 25 L CA 1.206 55.312 54.840 -1.223 0.000 0.775 25 L CB -0.900 40.337 42.059 -1.370 0.000 0.913 25 L HN 0.069 nan 8.230 nan 0.000 0.440 26 H N -1.238 117.720 119.070 -0.187 0.000 2.568 26 H HA 0.150 4.706 4.556 -0.000 0.000 0.302 26 H C 1.666 177.006 175.328 0.019 0.000 1.065 26 H CA 0.553 56.563 56.048 -0.063 0.000 1.140 26 H CB 0.216 29.919 29.762 -0.098 0.000 1.474 26 H HN 0.297 nan 8.280 nan 0.000 0.545 27 S N -0.462 115.323 115.700 0.142 0.000 2.575 27 S HA 0.153 4.622 4.470 -0.001 0.000 0.215 27 S C 0.619 175.321 174.600 0.171 0.000 0.966 27 S CA -0.317 57.985 58.200 0.169 0.000 0.911 27 S CB 0.157 63.483 63.200 0.209 0.000 0.780 27 S HN -0.019 nan 8.310 nan 0.000 0.514 28 V N 4.031 124.050 119.914 0.175 0.000 2.483 28 V HA 0.485 4.604 4.120 -0.001 0.000 0.297 28 V C -2.378 173.752 176.094 0.061 0.000 1.027 28 V CA -1.901 60.454 62.300 0.093 0.000 0.855 28 V CB 1.851 33.682 31.823 0.014 0.000 0.995 28 V HN 0.290 nan 8.190 nan 0.000 0.424 29 P HA 0.319 nan 4.420 nan 0.000 0.275 29 P C -0.678 176.631 177.300 0.014 0.000 1.228 29 P CA -0.282 62.836 63.100 0.029 0.000 0.786 29 P CB 0.796 32.508 31.700 0.020 0.000 0.927 30 N N 2.092 120.801 118.700 0.016 0.000 2.666 30 N HA 0.136 4.875 4.740 -0.001 0.000 0.253 30 N C -1.862 173.652 175.510 0.006 0.000 1.621 30 N CA -1.428 51.627 53.050 0.008 0.000 0.785 30 N CB 0.250 38.743 38.487 0.011 0.000 1.332 30 N HN 0.108 nan 8.380 nan 0.000 0.514 31 P HA -0.023 nan 4.420 nan 0.000 0.222 31 P C 0.075 177.374 177.300 -0.001 0.000 1.147 31 P CA 1.085 64.186 63.100 0.000 0.000 0.790 31 P CB 0.367 32.067 31.700 -0.000 0.000 0.780 32 N N -0.703 117.997 118.700 0.000 0.000 2.280 32 N HA 0.054 4.794 4.740 -0.001 0.000 0.192 32 N C -0.467 175.045 175.510 0.002 0.000 1.109 32 N CA -0.174 52.877 53.050 0.001 0.000 0.855 32 N CB -0.517 37.970 38.487 0.001 0.000 0.974 32 N HN 0.015 nan 8.380 nan 0.000 0.482 33 N N 0.014 118.715 118.700 0.003 0.000 2.696 33 N HA -0.156 4.584 4.740 -0.001 0.000 0.256 33 N C -1.190 174.326 175.510 0.011 0.000 1.031 33 N CA -0.043 53.010 53.050 0.005 0.000 0.730 33 N CB -0.984 37.504 38.487 0.001 0.000 0.894 33 N HN -0.035 nan 8.380 nan 0.000 0.544 34 V N 0.296 120.218 119.914 0.012 0.000 2.637 34 V HA 0.028 4.147 4.120 -0.001 0.000 0.296 34 V C 0.891 177.005 176.094 0.033 0.000 1.046 34 V CA -0.096 62.214 62.300 0.018 0.000 1.066 34 V CB 1.147 32.976 31.823 0.011 0.000 0.968 34 V HN 0.329 nan 8.190 nan 0.000 0.483 35 D N 2.979 123.406 120.400 0.043 0.000 2.351 35 D HA 0.225 4.865 4.640 -0.001 0.000 0.251 35 D C 0.861 177.213 176.300 0.087 0.000 1.137 35 D CA 0.076 54.120 54.000 0.072 0.000 0.879 35 D CB 1.210 42.048 40.800 0.063 0.000 1.181 35 D HN 0.725 nan 8.370 nan 0.000 0.448 36 T N 0.754 115.393 114.554 0.142 0.000 3.248 36 T HA 0.490 4.839 4.350 -0.001 0.000 0.271 36 T C 1.137 176.035 174.700 0.330 0.000 1.005 36 T CA 0.009 62.212 62.100 0.172 0.000 0.902 36 T CB 0.265 69.211 68.868 0.129 0.000 1.102 36 T HN 0.591 nan 8.240 nan 0.000 0.548 37 G N 0.739 109.679 108.800 0.233 0.000 2.421 37 G HA2 -0.216 3.743 3.960 -0.001 0.000 0.188 37 G HA3 -0.216 3.743 3.960 -0.001 0.000 0.188 37 G C 0.361 175.085 174.900 -0.294 0.000 1.001 37 G CA 0.011 45.157 45.100 0.077 0.000 0.693 37 G HN 0.353 nan 8.290 nan 0.000 0.479 38 F N 2.043 121.800 119.950 -0.322 0.000 2.126 38 F HA 0.003 4.530 4.527 -0.001 0.000 0.299 38 F C 2.565 178.201 175.800 -0.274 0.000 1.096 38 F CA 2.677 60.416 58.000 -0.436 0.000 1.255 38 F CB -0.208 38.727 39.000 -0.109 0.000 0.997 38 F HN 0.080 nan 8.300 nan 0.000 0.479 39 V N 0.297 120.147 119.914 -0.108 0.000 2.307 39 V HA -0.280 3.840 4.120 -0.001 0.000 0.245 39 V C 2.728 178.695 176.094 -0.213 0.000 1.045 39 V CA 1.817 64.032 62.300 -0.141 0.000 1.024 39 V CB -1.536 30.286 31.823 -0.002 0.000 0.651 39 V HN 0.456 nan 8.190 nan 0.000 0.449 40 A N -0.380 122.335 122.820 -0.176 0.000 1.933 40 A HA -0.081 4.239 4.320 -0.001 0.000 0.218 40 A C 1.430 178.872 177.584 -0.237 0.000 1.175 40 A CA 1.192 53.132 52.037 -0.161 0.000 0.628 40 A CB -0.444 18.491 19.000 -0.108 0.000 0.814 40 A HN 0.425 nan 8.150 nan 0.000 0.444 44 R N 1.761 122.211 120.500 -0.083 0.000 2.075 44 R HA -0.003 4.336 4.340 -0.001 0.000 0.232 44 R C 1.065 177.352 176.300 -0.021 0.000 1.126 44 R CA 1.464 57.532 56.100 -0.053 0.000 0.963 44 R CB 0.029 30.289 30.300 -0.068 0.000 0.858 44 R HN 0.063 nan 8.270 nan 0.000 0.435 45 V N -0.737 119.166 119.914 -0.018 0.000 2.953 45 V HA 0.137 4.257 4.120 -0.001 0.000 0.304 45 V C 0.254 176.402 176.094 0.089 0.000 1.073 45 V CA -0.373 61.956 62.300 0.049 0.000 1.064 45 V CB 1.582 33.456 31.823 0.084 0.000 1.047 45 V HN 0.128 nan 8.190 nan 0.000 0.478 46 D N 1.729 122.222 120.400 0.155 0.000 2.346 46 D HA 0.345 4.984 4.640 -0.001 0.000 0.206 46 D C 0.727 177.291 176.300 0.440 0.000 1.001 46 D CA 1.523 55.658 54.000 0.225 0.000 0.871 46 D CB 1.045 41.953 40.800 0.181 0.000 0.943 46 D HN 1.014 nan 8.370 nan 0.000 0.518 47 G N -0.217 108.805 108.800 0.370 0.000 2.441 47 G HA2 0.439 4.398 3.960 -0.001 0.000 0.294 47 G HA3 0.439 4.398 3.960 -0.001 0.000 0.294 47 G C -2.085 172.939 174.900 0.206 0.000 1.393 47 G CA -0.765 44.527 45.100 0.320 0.000 0.796 47 G HN -0.033 nan 8.290 nan 0.000 0.494 48 L N -0.117 121.149 121.223 0.071 0.000 2.334 48 L HA 0.804 5.143 4.340 -0.001 0.000 0.273 48 L C 0.430 177.333 176.870 0.054 0.000 1.013 48 L CA -0.729 54.073 54.840 -0.064 0.000 0.816 48 L CB 1.896 43.716 42.059 -0.398 0.000 1.278 48 L HN 0.481 nan 8.230 nan 0.000 0.431 52 R N -0.129 120.367 120.500 -0.006 0.000 2.096 52 R HA -0.030 4.309 4.340 -0.001 0.000 0.235 52 R C 2.244 178.526 176.300 -0.031 0.000 1.127 52 R CA 1.945 58.034 56.100 -0.019 0.000 0.968 52 R CB -0.266 30.026 30.300 -0.012 0.000 0.861 52 R HN 0.550 nan 8.270 nan 0.000 0.440 53 N N -0.763 117.923 118.700 -0.024 0.000 2.142 53 N HA -0.104 4.635 4.740 -0.001 0.000 0.186 53 N C 1.372 176.853 175.510 -0.048 0.000 1.023 53 N CA 1.669 54.701 53.050 -0.031 0.000 0.852 53 N CB -0.043 38.435 38.487 -0.014 0.000 0.998 53 N HN 0.095 nan 8.380 nan 0.000 0.424 54 T N 0.930 115.458 114.554 -0.044 0.000 2.857 54 T HA -0.013 4.336 4.350 -0.001 0.000 0.266 54 T C 1.791 176.450 174.700 -0.068 0.000 1.048 54 T CA 0.304 62.372 62.100 -0.053 0.000 1.139 54 T CB -0.235 68.604 68.868 -0.047 0.000 0.874 54 T HN 0.079 nan 8.240 nan 0.000 0.455 55 L N 1.768 122.960 121.223 -0.051 0.000 1.970 55 L HA -0.018 4.321 4.340 -0.001 0.000 0.212 55 L C 0.603 177.416 176.870 -0.095 0.000 1.071 55 L CA 1.746 56.562 54.840 -0.040 0.000 0.751 55 L CB -0.839 41.194 42.059 -0.043 0.000 0.889 55 L HN 0.071 nan 8.230 nan 0.000 0.432 59 L N 1.889 122.992 121.223 -0.200 0.000 2.127 59 L HA -0.139 4.200 4.340 -0.001 0.000 0.211 59 L C 2.597 179.394 176.870 -0.123 0.000 1.089 59 L CA 2.272 57.042 54.840 -0.116 0.000 0.757 59 L CB -0.559 41.405 42.059 -0.158 0.000 0.899 59 L HN 0.667 nan 8.230 nan 0.000 0.434 60 S N -0.352 115.196 115.700 -0.253 0.000 2.474 60 S HA -0.128 4.341 4.470 -0.001 0.000 0.235 60 S C 1.664 176.252 174.600 -0.020 0.000 0.997 60 S CA 0.631 58.732 58.200 -0.166 0.000 0.949 60 S CB -0.488 62.587 63.200 -0.209 0.000 0.766 60 S HN 0.294 nan 8.310 nan 0.000 0.517 61 F N 1.911 121.864 119.950 0.005 0.000 2.604 61 F HA 0.222 4.749 4.527 -0.001 0.000 0.298 61 F C 1.062 176.867 175.800 0.007 0.000 1.131 61 F CA -0.393 57.604 58.000 -0.005 0.000 1.457 61 F CB -1.496 37.490 39.000 -0.024 0.000 1.095 61 F HN 0.213 nan 8.300 nan 0.000 0.574 62 D N 0.033 120.549 120.400 0.193 0.000 2.735 62 D HA -0.234 4.406 4.640 -0.001 0.000 0.235 62 D C -0.263 176.118 176.300 0.135 0.000 1.175 62 D CA 0.687 54.770 54.000 0.138 0.000 0.683 62 D CB -0.957 39.901 40.800 0.097 0.000 1.008 62 D HN 0.384 nan 8.370 nan 0.000 0.416 63 C N -0.864 118.535 119.300 0.166 0.000 3.318 63 C HA 0.749 5.209 4.460 -0.001 0.000 0.329 63 C C -0.123 174.963 174.990 0.161 0.000 1.449 63 C CA -1.190 57.904 59.018 0.126 0.000 1.397 63 C CB 1.446 29.241 27.740 0.091 0.000 1.810 63 C HN 0.255 nan 8.230 nan 0.000 0.449 64 D N 1.202 121.676 120.400 0.123 0.000 2.455 64 D HA 0.040 4.679 4.640 -0.001 0.000 0.241 64 D C 0.128 176.562 176.300 0.223 0.000 1.138 64 D CA 0.278 54.375 54.000 0.162 0.000 0.877 64 D CB 0.447 41.309 40.800 0.104 0.000 1.187 64 D HN 0.694 nan 8.370 nan 0.000 0.451 65 W N 4.410 125.766 121.300 0.094 0.000 2.476 65 W HA -0.047 4.611 4.660 -0.002 0.000 0.338 65 W C -1.493 175.026 176.519 0.001 0.000 1.328 65 W CA -1.119 56.292 57.345 0.110 0.000 1.300 65 W CB 0.592 30.167 29.460 0.191 0.000 1.252 65 W HN 0.359 nan 8.180 nan 0.000 0.568 66 P HA -0.019 nan 4.420 nan 0.000 0.255 66 P C -0.902 176.084 177.300 -0.523 0.000 1.248 66 P CA 0.638 63.400 63.100 -0.564 0.000 0.807 66 P CB 0.184 31.428 31.700 -0.759 0.000 1.150 67 Y N 0.819 120.873 120.300 -0.411 0.000 2.331 67 Y HA 0.223 4.773 4.550 -0.001 0.000 0.338 67 Y C 1.857 177.804 175.900 0.079 0.000 0.976 67 Y CA -0.739 57.265 58.100 -0.160 0.000 1.137 67 Y CB 1.278 39.569 38.460 -0.281 0.000 1.172 67 Y HN -0.116 nan 8.280 nan 0.000 0.478 68 S N 0.935 116.773 115.700 0.229 0.000 2.562 68 S HA 0.153 4.622 4.470 -0.001 0.000 0.221 68 S C 0.377 175.103 174.600 0.210 0.000 0.975 68 S CA 0.100 58.417 58.200 0.195 0.000 0.918 68 S CB 0.024 63.288 63.200 0.107 0.000 0.772 68 S HN 0.352 nan 8.310 nan 0.000 0.531 69 K N 1.606 122.146 120.400 0.233 0.000 2.340 69 K HA 0.573 4.892 4.320 -0.001 0.000 0.244 69 K C -3.230 173.497 176.600 0.213 0.000 0.973 69 K CA -2.594 53.816 56.287 0.205 0.000 0.828 69 K CB 0.644 33.245 32.500 0.168 0.000 1.226 69 K HN -0.050 nan 8.250 nan 0.000 0.437 70 P HA 0.067 nan 4.420 nan 0.000 0.266 70 P C -0.602 176.566 177.300 -0.220 0.000 1.195 70 P CA -0.263 62.834 63.100 -0.004 0.000 0.768 70 P CB 0.425 31.964 31.700 -0.269 0.000 0.838 71 V N 4.411 124.214 119.914 -0.185 0.000 2.378 71 V HA 0.317 4.436 4.120 -0.001 0.000 0.288 71 V C -0.316 175.594 176.094 -0.307 0.000 1.016 71 V CA -0.352 61.822 62.300 -0.209 0.000 0.840 71 V CB 0.328 32.158 31.823 0.011 0.000 0.994 71 V HN 0.313 nan 8.190 nan 0.000 0.431 72 F N 4.006 123.980 119.950 0.040 0.000 2.405 72 F HA 0.477 5.004 4.527 -0.001 0.000 0.355 72 F C 0.306 176.112 175.800 0.010 0.000 1.121 72 F CA -0.722 57.302 58.000 0.040 0.000 1.112 72 F CB 1.372 40.358 39.000 -0.023 0.000 1.126 72 F HN 0.154 nan 8.300 nan 0.000 0.481 73 V N 5.432 125.447 119.914 0.169 0.000 2.364 73 V HA 0.160 4.279 4.120 -0.001 0.000 0.272 73 V C 0.121 176.281 176.094 0.111 0.000 1.036 73 V CA -0.756 61.600 62.300 0.093 0.000 0.880 73 V CB 1.460 33.306 31.823 0.038 0.000 0.991 73 V HN 0.604 nan 8.190 nan 0.000 0.460 74 L N 5.323 126.608 121.223 0.103 0.000 2.407 74 L HA 0.466 4.805 4.340 -0.001 0.000 0.282 74 L C 0.119 177.030 176.870 0.069 0.000 1.110 74 L CA 0.700 55.600 54.840 0.100 0.000 0.863 74 L CB 0.843 42.986 42.059 0.139 0.000 1.207 74 L HN 0.778 nan 8.230 nan 0.000 0.454 75 S N 4.303 120.037 115.700 0.056 0.000 2.566 75 S HA 0.373 4.843 4.470 -0.001 0.000 0.273 75 S C -0.007 174.612 174.600 0.032 0.000 1.157 75 S CA -0.792 57.431 58.200 0.038 0.000 0.938 75 S CB 1.250 64.467 63.200 0.028 0.000 1.087 75 S HN 0.726 nan 8.310 nan 0.000 0.474 76 N N 2.354 121.069 118.700 0.025 0.000 2.270 76 N HA 0.120 4.860 4.740 -0.001 0.000 0.198 76 N C 0.378 175.897 175.510 0.015 0.000 1.117 76 N CA 0.309 53.371 53.050 0.019 0.000 0.845 76 N CB 0.852 39.349 38.487 0.016 0.000 0.980 76 N HN 0.814 nan 8.380 nan 0.000 0.486 80 E N 1.473 121.669 120.200 -0.006 0.000 2.288 80 E HA 0.725 5.075 4.350 -0.001 0.000 0.268 80 E C -1.171 175.411 176.600 -0.031 0.000 0.885 80 E CA -1.076 55.315 56.400 -0.015 0.000 0.767 80 E CB 2.720 32.412 29.700 -0.014 0.000 1.220 80 E HN 0.083 nan 8.360 nan 0.000 0.427 81 V N 2.924 122.809 119.914 -0.048 0.000 2.732 81 V HA 0.237 4.356 4.120 -0.001 0.000 0.297 81 V C -1.971 174.089 176.094 -0.057 0.000 1.060 81 V CA -1.566 60.688 62.300 -0.076 0.000 1.038 81 V CB 0.928 32.673 31.823 -0.130 0.000 1.003 81 V HN 0.747 nan 8.190 nan 0.000 0.481 82 P HA 0.044 nan 4.420 nan 0.000 0.265 82 P C -0.375 176.968 177.300 0.071 0.000 1.193 82 P CA 0.045 63.141 63.100 -0.007 0.000 0.765 82 P CB 0.234 31.890 31.700 -0.072 0.000 0.823 83 Q N 1.739 121.565 119.800 0.043 0.000 2.304 83 Q HA 0.184 4.524 4.340 -0.001 0.000 0.301 83 Q C 1.247 177.243 176.000 -0.006 0.000 1.063 83 Q CA 1.331 57.138 55.803 0.007 0.000 0.947 83 Q CB -0.332 28.402 28.738 -0.006 0.000 1.201 83 Q HN 0.823 nan 8.270 nan 0.000 0.389 84 G N 2.932 111.652 108.800 -0.134 0.000 2.241 84 G HA2 -0.309 3.650 3.960 -0.001 0.000 0.244 84 G HA3 -0.309 3.650 3.960 -0.001 0.000 0.244 84 G C 0.102 174.626 174.900 -0.626 0.000 0.998 84 G CA 0.350 45.238 45.100 -0.353 0.000 0.621 84 G HN 0.711 nan 8.290 nan 0.000 0.519 85 Y N 1.142 121.270 120.300 -0.287 0.000 2.607 85 Y HA 0.447 4.996 4.550 -0.001 0.000 0.266 85 Y C 1.976 177.608 175.900 -0.447 0.000 1.178 85 Y CA 0.529 58.363 58.100 -0.443 0.000 1.226 85 Y CB 0.496 38.649 38.460 -0.511 0.000 1.144 85 Y HN 0.335 nan 8.280 nan 0.000 0.528 86 E N 0.355 120.402 120.200 -0.254 0.000 2.204 86 E HA -0.172 4.177 4.350 -0.001 0.000 0.194 86 E C 1.428 177.849 176.600 -0.299 0.000 0.989 86 E CA 1.468 57.713 56.400 -0.258 0.000 0.824 86 E CB -0.053 29.562 29.700 -0.141 0.000 0.756 86 E HN 0.504 nan 8.360 nan 0.000 0.477 87 D N -0.397 119.860 120.400 -0.237 0.000 2.339 87 D HA -0.010 4.630 4.640 -0.001 0.000 0.217 87 D C 0.984 177.229 176.300 -0.093 0.000 1.050 87 D CA 0.326 54.272 54.000 -0.090 0.000 0.856 87 D CB 0.238 41.008 40.800 -0.048 0.000 0.922 87 D HN 0.077 nan 8.370 nan 0.000 0.518 88 K N -0.590 119.587 120.400 -0.372 0.000 2.511 88 K HA 0.226 4.546 4.320 -0.001 0.000 0.206 88 K C -0.308 176.077 176.600 -0.359 0.000 1.333 88 K CA 0.077 56.203 56.287 -0.269 0.000 0.957 88 K CB 2.353 34.531 32.500 -0.537 0.000 1.172 88 K HN -0.107 nan 8.250 nan 0.000 0.547 89 V N 2.082 121.521 119.914 -0.791 0.000 2.577 89 V HA 0.452 4.571 4.120 -0.001 0.000 0.303 89 V C -1.503 174.019 176.094 -0.952 0.000 1.042 89 V CA -0.773 61.173 62.300 -0.591 0.000 0.872 89 V CB 1.412 33.041 31.823 -0.323 0.000 0.998 89 V HN 0.012 nan 8.190 nan 0.000 0.423 90 F N 4.089 123.973 119.950 -0.110 0.000 2.556 90 F HA 0.640 5.166 4.527 -0.001 0.000 0.314 90 F C -0.136 175.712 175.800 0.080 0.000 1.106 90 F CA -0.757 57.239 58.000 -0.007 0.000 0.911 90 F CB 1.676 40.688 39.000 0.021 0.000 1.190 90 F HN 0.169 nan 8.300 nan 0.000 0.448 91 L N 3.947 125.291 121.223 0.203 0.000 2.326 91 L HA 0.711 5.050 4.340 -0.001 0.000 0.278 91 L C -0.408 176.563 176.870 0.169 0.000 1.092 91 L CA -1.033 53.896 54.840 0.147 0.000 0.810 91 L CB 1.285 43.391 42.059 0.079 0.000 1.153 91 L HN 0.505 nan 8.230 nan 0.000 0.439 92 V N -0.526 119.470 119.914 0.136 0.000 2.588 92 V HA 0.893 5.013 4.120 -0.001 0.000 0.304 92 V C -0.266 175.859 176.094 0.053 0.000 1.042 92 V CA -0.722 61.626 62.300 0.079 0.000 0.877 92 V CB 1.151 33.002 31.823 0.045 0.000 0.996 92 V HN 0.753 nan 8.190 nan 0.000 0.425 93 K N 1.918 122.337 120.400 0.031 0.000 2.259 93 K HA 1.010 5.329 4.320 -0.001 0.000 0.249 93 K C 0.514 177.118 176.600 0.007 0.000 0.942 93 K CA 0.023 56.323 56.287 0.022 0.000 0.816 93 K CB 1.232 33.744 32.500 0.020 0.000 1.155 93 K HN 2.722 nan 8.250 nan 0.000 0.428 94 G N 0.510 109.312 108.800 0.004 0.000 2.384 94 G HA2 -0.050 3.909 3.960 -0.001 0.000 0.204 94 G HA3 -0.050 3.909 3.960 -0.001 0.000 0.204 94 G C -0.827 174.061 174.900 -0.019 0.000 1.237 94 G CA -0.349 44.746 45.100 -0.007 0.000 1.060 94 G HN 0.798 nan 8.290 nan 0.000 0.514 95 K N 0.343 120.725 120.400 -0.030 0.000 2.401 95 K HA 0.431 4.751 4.320 -0.001 0.000 0.278 95 K C 1.684 178.240 176.600 -0.074 0.000 1.018 95 K CA -0.367 55.892 56.287 -0.047 0.000 0.981 95 K CB 1.034 33.508 32.500 -0.044 0.000 0.933 95 K HN 0.409 nan 8.250 nan 0.000 0.477 96 L N 2.514 123.670 121.223 -0.112 0.000 2.012 96 L HA -0.258 4.082 4.340 -0.001 0.000 0.210 96 L C 2.039 178.790 176.870 -0.197 0.000 1.073 96 L CA 1.355 56.075 54.840 -0.201 0.000 0.748 96 L CB -0.231 41.621 42.059 -0.344 0.000 0.891 96 L HN 0.539 nan 8.230 nan 0.000 0.431 97 V N -0.204 119.615 119.914 -0.158 0.000 2.469 97 V HA -0.309 3.810 4.120 -0.001 0.000 0.251 97 V C 2.057 178.099 176.094 -0.087 0.000 1.064 97 V CA 1.860 64.088 62.300 -0.122 0.000 1.066 97 V CB -0.540 31.230 31.823 -0.088 0.000 0.667 97 V HN 0.477 nan 8.190 nan 0.000 0.461 98 D N -0.099 120.256 120.400 -0.075 0.000 2.103 98 D HA -0.068 4.572 4.640 -0.001 0.000 0.199 98 D C 2.118 178.381 176.300 -0.062 0.000 0.978 98 D CA 1.190 55.156 54.000 -0.057 0.000 0.829 98 D CB -0.173 40.599 40.800 -0.045 0.000 0.981 98 D HN 0.374 nan 8.370 nan 0.000 0.464 99 I N 1.135 121.662 120.570 -0.072 0.000 2.151 99 I HA -0.257 3.912 4.170 -0.001 0.000 0.243 99 I C 2.212 178.278 176.117 -0.084 0.000 1.080 99 I CA 0.711 61.965 61.300 -0.078 0.000 1.339 99 I CB -0.150 37.814 38.000 -0.060 0.000 1.039 99 I HN -0.005 nan 8.210 nan 0.000 0.409 100 I N 1.001 121.527 120.570 -0.073 0.000 2.286 100 I HA -0.251 3.918 4.170 -0.001 0.000 0.248 100 I C 2.839 178.937 176.117 -0.031 0.000 1.115 100 I CA 1.671 62.949 61.300 -0.036 0.000 1.392 100 I CB -1.715 36.266 38.000 -0.032 0.000 1.065 100 I HN 0.193 nan 8.210 nan 0.000 0.418 101 A N 0.757 123.553 122.820 -0.040 0.000 1.877 101 A HA -0.277 4.042 4.320 -0.001 0.000 0.216 101 A C 2.130 179.698 177.584 -0.026 0.000 1.186 101 A CA 2.115 54.136 52.037 -0.027 0.000 0.620 101 A CB -0.854 18.128 19.000 -0.030 0.000 0.822 101 A HN 0.450 nan 8.150 nan 0.000 0.443 102 D N -0.047 120.327 120.400 -0.043 0.000 2.103 102 D HA -0.178 4.461 4.640 -0.001 0.000 0.190 102 D C 1.825 178.098 176.300 -0.044 0.000 0.997 102 D CA 1.785 55.757 54.000 -0.048 0.000 0.833 102 D CB -0.302 40.454 40.800 -0.074 0.000 0.961 102 D HN 0.395 nan 8.370 nan 0.000 0.447 103 L N -0.025 121.145 121.223 -0.088 0.000 2.017 103 L HA -0.163 4.177 4.340 -0.001 0.000 0.208 103 L C 2.392 179.315 176.870 0.089 0.000 1.073 103 L CA 1.644 56.437 54.840 -0.077 0.000 0.745 103 L CB -0.686 41.241 42.059 -0.220 0.000 0.894 103 L HN 0.196 nan 8.230 nan 0.000 0.432 104 N N -0.088 118.643 118.700 0.051 0.000 2.069 104 N HA -0.220 4.520 4.740 -0.001 0.000 0.191 104 N C 1.901 177.433 175.510 0.036 0.000 1.031 104 N CA 1.106 54.189 53.050 0.055 0.000 0.852 104 N CB -0.250 38.256 38.487 0.031 0.000 1.018 104 N HN 0.344 nan 8.380 nan 0.000 0.423 105 A N 1.512 124.346 122.820 0.024 0.000 1.978 105 A HA -0.147 4.173 4.320 -0.001 0.000 0.220 105 A C 1.797 179.395 177.584 0.022 0.000 1.170 105 A CA 1.380 53.425 52.037 0.014 0.000 0.636 105 A CB -0.209 18.794 19.000 0.006 0.000 0.810 105 A HN 0.229 nan 8.150 nan 0.000 0.448 106 K N -1.392 119.045 120.400 0.062 0.000 2.458 106 K HA 0.260 4.580 4.320 -0.001 0.000 0.194 106 K C 0.951 177.550 176.600 -0.001 0.000 1.024 106 K CA 0.435 56.776 56.287 0.091 0.000 1.108 106 K CB -0.051 32.576 32.500 0.213 0.000 0.846 106 K HN 0.652 nan 8.250 nan 0.000 0.518 107 G N 1.009 109.781 108.800 -0.047 0.000 2.175 107 G HA2 -0.249 3.710 3.960 -0.001 0.000 0.244 107 G HA3 -0.249 3.710 3.960 -0.001 0.000 0.244 107 G C -0.159 174.568 174.900 -0.288 0.000 0.982 107 G CA -0.535 44.457 45.100 -0.181 0.000 0.641 107 G HN 0.240 nan 8.290 nan 0.000 0.527 108 F N 1.880 121.835 119.950 0.007 0.000 2.451 108 F HA 0.431 4.958 4.527 -0.001 0.000 0.356 108 F C 1.224 177.038 175.800 0.023 0.000 1.178 108 F CA -0.257 57.763 58.000 0.032 0.000 1.210 108 F CB 0.333 39.344 39.000 0.019 0.000 1.504 108 F HN 0.124 nan 8.300 nan 0.000 0.598 109 N N 0.480 119.249 118.700 0.115 0.000 2.463 109 N HA 0.046 4.785 4.740 -0.001 0.000 0.183 109 N C -0.206 175.360 175.510 0.093 0.000 1.064 109 N CA 0.038 53.136 53.050 0.080 0.000 0.879 109 N CB 0.460 38.964 38.487 0.027 0.000 1.148 109 N HN 0.369 nan 8.380 nan 0.000 0.451 110 E N 1.481 121.742 120.200 0.103 0.000 2.114 110 E HA 0.337 4.686 4.350 -0.001 0.000 0.266 110 E C -1.066 175.625 176.600 0.151 0.000 0.896 110 E CA -0.178 56.283 56.400 0.102 0.000 0.750 110 E CB 1.962 31.700 29.700 0.063 0.000 1.121 110 E HN 0.137 nan 8.360 nan 0.000 0.413 111 L N 3.125 124.444 121.223 0.160 0.000 2.365 111 L HA 0.334 4.673 4.340 -0.001 0.000 0.273 111 L C -0.851 176.136 176.870 0.195 0.000 1.000 111 L CA -1.270 53.685 54.840 0.191 0.000 0.819 111 L CB 1.401 43.572 42.059 0.188 0.000 1.284 111 L HN 0.497 nan 8.230 nan 0.000 0.418 112 Y N 5.161 125.482 120.300 0.035 0.000 2.425 112 Y HA 0.424 4.973 4.550 -0.001 0.000 0.347 112 Y C -0.563 175.312 175.900 -0.041 0.000 0.976 112 Y CA -1.470 56.635 58.100 0.007 0.000 1.190 112 Y CB 0.446 38.903 38.460 -0.004 0.000 1.136 112 Y HN 0.237 nan 8.280 nan 0.000 0.517 113 I N 6.593 127.223 120.570 0.100 0.000 2.315 113 I HA 0.265 4.435 4.170 -0.001 0.000 0.291 113 I C -0.095 175.945 176.117 -0.128 0.000 1.006 113 I CA -0.489 60.687 61.300 -0.207 0.000 1.265 113 I CB 0.777 38.485 38.000 -0.487 0.000 1.387 113 I HN 0.553 nan 8.210 nan 0.000 0.475 114 D N 3.565 123.820 120.400 -0.241 0.000 2.547 114 D HA 0.750 5.389 4.640 -0.001 0.000 0.231 114 D C -0.382 175.847 176.300 -0.118 0.000 1.099 114 D CA 0.094 53.998 54.000 -0.160 0.000 0.901 114 D CB 2.414 43.027 40.800 -0.310 0.000 1.478 114 D HN 0.842 nan 8.370 nan 0.000 0.471 115 G N 0.196 108.962 108.800 -0.056 0.000 3.209 115 G HA2 0.217 4.176 3.960 -0.001 0.000 0.686 115 G HA3 0.217 4.176 3.960 -0.001 0.000 0.686 115 G C 0.820 175.703 174.900 -0.029 0.000 1.065 115 G CA 0.078 45.156 45.100 -0.037 0.000 0.812 115 G HN 0.755 nan 8.290 nan 0.000 0.573 116 G N 0.192 108.980 108.800 -0.020 0.000 2.529 116 G HA2 -0.066 3.894 3.960 -0.001 0.000 0.219 116 G HA3 -0.066 3.894 3.960 -0.001 0.000 0.219 116 G C 1.948 176.853 174.900 0.008 0.000 1.177 116 G CA 2.535 47.621 45.100 -0.023 0.000 0.773 116 G HN 1.521 nan 8.290 nan 0.000 0.573 117 V N 0.649 120.575 119.914 0.021 0.000 2.427 117 V HA -0.144 3.976 4.120 -0.001 0.000 0.248 117 V C 3.108 179.245 176.094 0.072 0.000 1.051 117 V CA 2.272 64.599 62.300 0.045 0.000 1.048 117 V CB -0.943 30.904 31.823 0.039 0.000 0.666 117 V HN 0.393 nan 8.190 nan 0.000 0.456 118 T N 0.512 115.100 114.554 0.057 0.000 2.701 118 T HA -0.097 4.253 4.350 -0.001 0.000 0.263 118 T C 1.876 176.640 174.700 0.107 0.000 1.040 118 T CA 1.775 63.930 62.100 0.092 0.000 1.147 118 T CB -0.295 68.579 68.868 0.010 0.000 0.865 118 T HN 0.324 nan 8.240 nan 0.000 0.426 119 I N 1.159 121.737 120.570 0.015 0.000 2.151 119 I HA -0.275 3.894 4.170 -0.001 0.000 0.243 119 I C 2.809 179.028 176.117 0.171 0.000 1.080 119 I CA 1.520 62.845 61.300 0.041 0.000 1.339 119 I CB -0.443 37.556 38.000 -0.002 0.000 1.039 119 I HN 0.291 nan 8.210 nan 0.000 0.409 120 Q N 0.310 120.196 119.800 0.143 0.000 2.135 120 Q HA -0.204 4.135 4.340 -0.001 0.000 0.204 120 Q C 2.008 178.117 176.000 0.181 0.000 0.981 120 Q CA 1.502 57.404 55.803 0.164 0.000 0.856 120 Q CB -0.164 28.646 28.738 0.120 0.000 0.902 120 Q HN 0.511 nan 8.270 nan 0.000 0.425 121 N N -0.253 118.569 118.700 0.203 0.000 2.216 121 N HA -0.088 4.651 4.740 -0.001 0.000 0.183 121 N C 1.413 177.053 175.510 0.216 0.000 1.017 121 N CA 0.946 54.107 53.050 0.185 0.000 0.861 121 N CB -0.185 38.407 38.487 0.175 0.000 0.986 121 N HN 0.151 nan 8.380 nan 0.000 0.428 122 F N 1.538 121.528 119.950 0.066 0.000 2.134 122 F HA 0.001 4.527 4.527 -0.001 0.000 0.299 122 F C 2.268 178.119 175.800 0.085 0.000 1.097 122 F CA 0.600 58.644 58.000 0.073 0.000 1.264 122 F CB -0.751 38.301 39.000 0.086 0.000 1.001 122 F HN -0.042 nan 8.300 nan 0.000 0.479 123 L N -0.300 121.103 121.223 0.300 0.000 2.042 123 L HA -0.256 4.083 4.340 -0.001 0.000 0.210 123 L C 2.271 179.223 176.870 0.136 0.000 1.076 123 L CA 1.481 56.454 54.840 0.222 0.000 0.749 123 L CB -0.648 41.555 42.059 0.239 0.000 0.893 123 L HN 0.077 nan 8.230 nan 0.000 0.432 124 K N -0.129 120.338 120.400 0.113 0.000 2.280 124 K HA -0.132 4.187 4.320 -0.001 0.000 0.202 124 K C 1.247 177.866 176.600 0.032 0.000 1.047 124 K CA 0.982 57.308 56.287 0.064 0.000 0.942 124 K CB 0.046 32.580 32.500 0.056 0.000 0.739 124 K HN 0.390 nan 8.250 nan 0.000 0.457 125 E N 0.593 120.806 120.200 0.020 0.000 2.501 125 E HA -0.040 4.310 4.350 -0.001 0.000 0.200 125 E C -0.694 175.902 176.600 -0.007 0.000 1.016 125 E CA -0.097 56.291 56.400 -0.020 0.000 0.921 125 E CB 0.384 30.035 29.700 -0.082 0.000 1.034 125 E HN 0.135 nan 8.360 nan 0.000 0.468 126 D N 0.850 121.271 120.400 0.035 0.000 2.689 126 D HA -0.198 4.441 4.640 -0.001 0.000 0.237 126 D C -0.061 176.271 176.300 0.054 0.000 1.148 126 D CA 0.469 54.495 54.000 0.043 0.000 0.656 126 D CB -1.201 39.601 40.800 0.002 0.000 1.050 126 D HN 0.310 nan 8.370 nan 0.000 0.426 127 L N -0.017 121.265 121.223 0.098 0.000 2.700 127 L HA 0.244 4.584 4.340 -0.001 0.000 0.234 127 L C 0.628 177.670 176.870 0.286 0.000 1.156 127 L CA -0.343 54.572 54.840 0.125 0.000 0.946 127 L CB 0.219 42.256 42.059 -0.037 0.000 1.216 127 L HN 0.128 nan 8.230 nan 0.000 0.493 128 I N 0.311 121.048 120.570 0.278 0.000 2.336 128 I HA 0.129 4.299 4.170 -0.001 0.000 0.292 128 I C 0.450 176.716 176.117 0.248 0.000 0.991 128 I CA 0.156 61.635 61.300 0.298 0.000 1.227 128 I CB 1.576 39.778 38.000 0.338 0.000 1.366 128 I HN 0.113 nan 8.210 nan 0.000 0.466 129 D N 4.261 124.780 120.400 0.198 0.000 2.394 129 D HA 0.117 4.756 4.640 -0.001 0.000 0.226 129 D C 0.346 176.731 176.300 0.143 0.000 0.990 129 D CA 0.652 54.725 54.000 0.122 0.000 0.902 129 D CB 1.283 42.107 40.800 0.040 0.000 1.038 129 D HN 0.606 nan 8.370 nan 0.000 0.499 133 I N 3.227 123.827 120.570 0.049 0.000 2.339 133 I HA 0.494 4.663 4.170 -0.001 0.000 0.290 133 I C 0.251 176.356 176.117 -0.020 0.000 0.994 133 I CA -0.180 61.135 61.300 0.024 0.000 1.191 133 I CB 2.078 40.170 38.000 0.154 0.000 1.343 133 I HN 0.513 nan 8.210 nan 0.000 0.458 134 T N 6.413 120.925 114.554 -0.069 0.000 2.753 134 T HA 0.322 4.672 4.350 -0.001 0.000 0.297 134 T C -0.065 174.700 174.700 0.108 0.000 0.981 134 T CA -0.496 61.581 62.100 -0.039 0.000 0.956 134 T CB 0.572 69.383 68.868 -0.095 0.000 0.936 134 T HN 0.465 nan 8.240 nan 0.000 0.463 135 R N 3.025 123.571 120.500 0.078 0.000 2.255 135 R HA 0.486 4.825 4.340 -0.001 0.000 0.326 135 R C -1.104 175.276 176.300 0.134 0.000 0.986 135 R CA -0.591 55.605 56.100 0.160 0.000 0.847 135 R CB 0.451 30.813 30.300 0.102 0.000 1.111 135 R HN 0.379 nan 8.270 nan 0.000 0.452 136 F N 5.399 125.419 119.950 0.115 0.000 2.385 136 F HA 0.330 4.856 4.527 -0.001 0.000 0.336 136 F C -1.274 174.576 175.800 0.083 0.000 1.100 136 F CA -2.372 55.709 58.000 0.135 0.000 1.116 136 F CB 1.451 40.632 39.000 0.301 0.000 1.166 136 F HN 0.463 nan 8.300 nan 0.000 0.511 137 P HA 0.194 nan 4.420 nan 0.000 0.220 137 P C -0.577 176.795 177.300 0.120 0.000 1.778 137 P CA 0.590 63.759 63.100 0.115 0.000 0.912 137 P CB 0.131 31.869 31.700 0.064 0.000 1.861 138 I N 0.357 121.001 120.570 0.124 0.000 2.571 138 I HA 0.280 4.450 4.170 -0.001 0.000 0.289 138 I C -1.079 175.035 176.117 -0.004 0.000 1.115 138 I CA -1.478 59.863 61.300 0.068 0.000 1.045 138 I CB 2.015 40.081 38.000 0.110 0.000 1.238 138 I HN -0.197 nan 8.210 nan 0.000 0.424 139 L N 7.890 129.107 121.223 -0.010 0.000 2.283 139 L HA 0.296 4.635 4.340 -0.001 0.000 0.287 139 L C 0.879 177.709 176.870 -0.068 0.000 1.073 139 L CA -0.285 54.543 54.840 -0.021 0.000 0.822 139 L CB 1.096 43.156 42.059 0.001 0.000 1.186 139 L HN 0.715 nan 8.230 nan 0.000 0.436 140 L N 3.020 124.172 121.223 -0.119 0.000 2.240 140 L HA 0.057 4.396 4.340 -0.001 0.000 0.211 140 L C 1.701 178.448 176.870 -0.205 0.000 1.106 140 L CA 0.847 55.544 54.840 -0.237 0.000 0.793 140 L CB -0.324 41.463 42.059 -0.452 0.000 0.927 140 L HN 1.050 nan 8.230 nan 0.000 0.446 141 G N 0.169 108.906 108.800 -0.105 0.000 2.168 141 G HA2 -0.133 3.827 3.960 -0.001 0.000 0.257 141 G HA3 -0.133 3.827 3.960 -0.001 0.000 0.257 141 G C 0.442 175.228 174.900 -0.191 0.000 0.997 141 G CA 0.172 45.227 45.100 -0.075 0.000 0.708 141 G HN 0.783 nan 8.290 nan 0.000 0.520 142 G N -2.748 105.719 108.800 -0.555 0.000 2.358 142 G HA2 0.731 4.690 3.960 -0.001 0.000 0.301 142 G HA3 0.731 4.690 3.960 -0.001 0.000 0.301 142 G C 0.289 174.471 174.900 -1.197 0.000 1.539 142 G CA 1.232 45.918 45.100 -0.689 0.000 0.893 142 G HN 2.417 nan 8.290 nan 0.000 0.636 143 G N -1.950 106.349 108.800 -0.834 0.000 2.302 143 G HA2 0.464 4.423 3.960 -0.001 0.000 0.264 143 G HA3 0.464 4.423 3.960 -0.001 0.000 0.264 143 G C -1.252 173.606 174.900 -0.070 0.000 1.335 143 G CA 0.208 45.018 45.100 -0.482 0.000 0.982 143 G HN 1.679 nan 8.290 nan 0.000 0.473 144 V N 2.862 122.825 119.914 0.082 0.000 2.368 144 V HA 0.449 4.569 4.120 -0.001 0.000 0.266 144 V C -1.859 174.386 176.094 0.250 0.000 1.045 144 V CA -0.904 61.486 62.300 0.150 0.000 0.899 144 V CB 1.219 33.095 31.823 0.088 0.000 1.006 144 V HN 0.513 nan 8.190 nan 0.000 0.470 145 P HA 0.126 nan 4.420 nan 0.000 0.275 145 P C 0.573 177.826 177.300 -0.079 0.000 1.228 145 P CA -0.406 62.691 63.100 -0.005 0.000 0.786 145 P CB 0.921 32.603 31.700 -0.030 0.000 0.927 146 L N 2.816 123.904 121.223 -0.224 0.000 2.027 146 L HA 0.111 4.450 4.340 -0.001 0.000 0.206 146 L C 0.232 176.826 176.870 -0.460 0.000 1.074 146 L CA 1.922 56.498 54.840 -0.439 0.000 0.745 146 L CB -0.649 40.933 42.059 -0.795 0.000 0.898 146 L HN 0.172 nan 8.230 nan 0.000 0.433 147 F N -1.392 118.525 119.950 -0.054 0.000 2.483 147 F HA 0.653 5.180 4.527 -0.001 0.000 0.329 147 F C 0.958 176.741 175.800 -0.030 0.000 1.064 147 F CA -0.375 57.600 58.000 -0.040 0.000 0.986 147 F CB 1.138 40.100 39.000 -0.064 0.000 1.218 147 F HN -0.028 nan 8.300 nan 0.000 0.484 148 G N 0.078 109.006 108.800 0.215 0.000 3.259 148 G HA2 0.442 4.401 3.960 -0.001 0.000 0.178 148 G HA3 0.442 4.401 3.960 -0.001 0.000 0.178 148 G C -1.181 173.771 174.900 0.087 0.000 1.129 148 G CA -0.659 44.510 45.100 0.114 0.000 0.816 148 G HN 0.468 nan 8.290 nan 0.000 0.634 149 E N -0.328 119.910 120.200 0.063 0.000 2.313 149 E HA 0.573 4.922 4.350 -0.001 0.000 0.272 149 E C -0.840 175.786 176.600 0.043 0.000 1.038 149 E CA -0.109 56.316 56.400 0.042 0.000 0.863 149 E CB 1.830 31.549 29.700 0.033 0.000 1.060 149 E HN 0.155 nan 8.360 nan 0.000 0.402 150 L N 1.884 123.122 121.223 0.026 0.000 2.371 150 L HA 0.256 4.595 4.340 -0.001 0.000 0.262 150 L C 0.921 177.798 176.870 0.013 0.000 1.006 150 L CA -0.757 54.097 54.840 0.023 0.000 0.818 150 L CB 1.885 43.953 42.059 0.016 0.000 1.354 150 L HN 0.513 nan 8.230 nan 0.000 0.415 151 E N 0.554 120.761 120.200 0.012 0.000 2.299 151 E HA 0.011 4.360 4.350 -0.001 0.000 0.193 151 E C 0.313 176.913 176.600 0.000 0.000 0.998 151 E CA 0.440 56.844 56.400 0.006 0.000 0.851 151 E CB 0.528 30.232 29.700 0.005 0.000 0.795 151 E HN 0.594 nan 8.360 nan 0.000 0.492 152 S N -0.276 115.423 115.700 -0.001 0.000 2.570 152 S HA 0.355 4.825 4.470 -0.001 0.000 0.270 152 S C -0.196 174.398 174.600 -0.009 0.000 1.149 152 S CA -0.704 57.492 58.200 -0.006 0.000 0.837 152 S CB 1.820 65.015 63.200 -0.009 0.000 1.124 152 S HN 0.032 nan 8.310 nan 0.000 0.465 153 S N 1.480 117.171 115.700 -0.014 0.000 2.584 153 S HA 0.599 5.068 4.470 -0.001 0.000 0.270 153 S C -0.303 174.285 174.600 -0.020 0.000 1.346 153 S CA -0.607 57.583 58.200 -0.017 0.000 1.018 153 S CB -0.290 62.899 63.200 -0.019 0.000 0.899 153 S HN 0.756 nan 8.310 nan 0.000 0.542 154 L N 2.069 123.288 121.223 -0.007 0.000 2.356 154 L HA 0.458 4.797 4.340 -0.001 0.000 0.277 154 L C -0.255 176.586 176.870 -0.049 0.000 0.996 154 L CA -0.591 54.221 54.840 -0.048 0.000 0.822 154 L CB 2.182 44.239 42.059 -0.003 0.000 1.256 154 L HN 0.678 nan 8.230 nan 0.000 0.413 155 S N 2.005 117.597 115.700 -0.181 0.000 2.578 155 S HA 0.771 5.240 4.470 -0.001 0.000 0.283 155 S C -0.752 173.636 174.600 -0.353 0.000 1.195 155 S CA -0.411 57.725 58.200 -0.107 0.000 1.050 155 S CB 1.161 64.326 63.200 -0.059 0.000 1.012 155 S HN 0.243 nan 8.310 nan 0.000 0.511 156 F N 0.889 120.869 119.950 0.050 0.000 2.640 156 F HA 0.505 5.032 4.527 -0.001 0.000 0.324 156 F C 0.274 176.158 175.800 0.140 0.000 1.077 156 F CA -1.105 56.968 58.000 0.121 0.000 0.965 156 F CB 1.334 40.438 39.000 0.174 0.000 1.351 156 F HN 0.328 nan 8.300 nan 0.000 0.487 157 N N 0.203 119.112 118.700 0.348 0.000 2.362 157 N HA 0.404 5.144 4.740 -0.001 0.000 0.298 157 N C -1.269 174.358 175.510 0.194 0.000 1.048 157 N CA -0.443 52.734 53.050 0.212 0.000 0.858 157 N CB 2.293 40.859 38.487 0.131 0.000 1.218 157 N HN 0.206 nan 8.380 nan 0.000 0.488 158 V N 4.041 124.005 119.914 0.083 0.000 2.415 158 V HA 0.048 4.167 4.120 -0.001 0.000 0.267 158 V C 1.541 177.559 176.094 -0.126 0.000 1.042 158 V CA -0.062 62.174 62.300 -0.105 0.000 1.000 158 V CB 0.151 31.901 31.823 -0.122 0.000 1.015 158 V HN 0.562 nan 8.190 nan 0.000 0.478 159 I N 3.638 124.086 120.570 -0.203 0.000 2.584 159 I HA 0.159 4.328 4.170 -0.001 0.000 0.255 159 I C 0.939 176.955 176.117 -0.168 0.000 1.145 159 I CA 1.072 62.236 61.300 -0.227 0.000 1.462 159 I CB -0.493 37.246 38.000 -0.435 0.000 1.102 159 I HN 0.653 nan 8.210 nan 0.000 0.433 160 K N -0.347 119.947 120.400 -0.177 0.000 2.610 160 K HA 0.315 4.634 4.320 -0.001 0.000 0.267 160 K C -1.393 175.113 176.600 -0.156 0.000 0.943 160 K CA -0.210 55.998 56.287 -0.132 0.000 0.862 160 K CB 1.736 34.176 32.500 -0.099 0.000 1.376 160 K HN -0.151 nan 8.250 nan 0.000 0.412 161 S N 1.953 117.583 115.700 -0.117 0.000 2.548 161 S HA 0.550 5.019 4.470 -0.001 0.000 0.276 161 S C -2.021 172.537 174.600 -0.070 0.000 1.129 161 S CA -0.542 57.592 58.200 -0.110 0.000 0.931 161 S CB 1.134 64.267 63.200 -0.111 0.000 1.068 161 S HN 0.655 nan 8.310 nan 0.000 0.480 162 E N 1.407 121.570 120.200 -0.061 0.000 2.412 162 E HA 0.561 4.910 4.350 -0.001 0.000 0.279 162 E C -1.597 174.974 176.600 -0.047 0.000 0.984 162 E CA -1.105 55.268 56.400 -0.046 0.000 0.788 162 E CB 1.051 30.730 29.700 -0.036 0.000 1.277 162 E HN 0.314 nan 8.360 nan 0.000 0.455 163 V N 1.605 121.493 119.914 -0.043 0.000 2.461 163 V HA 0.346 4.465 4.120 -0.001 0.000 0.275 163 V C 0.176 176.238 176.094 -0.052 0.000 1.047 163 V CA -0.421 61.849 62.300 -0.050 0.000 0.955 163 V CB 0.868 32.666 31.823 -0.042 0.000 0.988 163 V HN 0.541 nan 8.190 nan 0.000 0.471 164 V N 3.841 123.712 119.914 -0.072 0.000 2.680 164 V HA 0.654 4.774 4.120 -0.001 0.000 0.309 164 V C 0.264 176.304 176.094 -0.089 0.000 1.052 164 V CA -1.094 61.166 62.300 -0.066 0.000 0.908 164 V CB 1.427 33.215 31.823 -0.057 0.000 1.001 164 V HN 0.752 nan 8.190 nan 0.000 0.431 165 L N 2.001 123.186 121.223 -0.064 0.000 3.737 165 L HA -0.309 4.031 4.340 -0.001 0.000 0.418 165 L C 0.990 177.822 176.870 -0.065 0.000 1.216 165 L CA 1.004 55.806 54.840 -0.063 0.000 0.915 165 L CB -2.292 39.718 42.059 -0.080 0.000 1.834 165 L HN 1.123 nan 8.230 nan 0.000 0.943 166 D N -2.387 117.981 120.400 -0.054 0.000 2.845 166 D HA -0.306 4.333 4.640 -0.001 0.000 0.167 166 D C 1.252 177.520 176.300 -0.055 0.000 1.672 166 D CA 2.092 56.065 54.000 -0.045 0.000 1.924 166 D CB -0.902 39.880 40.800 -0.031 0.000 1.372 166 D HN 0.750 nan 8.370 nan 0.000 0.423 167 S N -0.931 114.720 115.700 -0.081 0.000 2.578 167 S HA 0.360 4.829 4.470 -0.001 0.000 0.228 167 S C 0.469 174.985 174.600 -0.141 0.000 1.022 167 S CA -0.501 57.648 58.200 -0.085 0.000 0.967 167 S CB 0.654 63.818 63.200 -0.061 0.000 0.914 167 S HN 0.274 nan 8.310 nan 0.000 0.515 168 L N 2.769 123.875 121.223 -0.196 0.000 2.322 168 L HA 0.600 4.939 4.340 -0.001 0.000 0.279 168 L C 0.176 176.961 176.870 -0.142 0.000 1.036 168 L CA -0.703 53.985 54.840 -0.253 0.000 0.807 168 L CB 1.684 43.497 42.059 -0.411 0.000 1.226 168 L HN 0.149 nan 8.230 nan 0.000 0.433 169 T N -0.490 114.002 114.554 -0.104 0.000 2.867 169 T HA 0.403 4.752 4.350 -0.001 0.000 0.282 169 T C -0.546 174.116 174.700 -0.063 0.000 1.000 169 T CA -0.732 61.330 62.100 -0.064 0.000 1.042 169 T CB 1.991 70.841 68.868 -0.030 0.000 0.973 169 T HN 0.650 nan 8.240 nan 0.000 0.465 170 Q N 1.925 121.688 119.800 -0.063 0.000 2.320 170 Q HA 0.455 4.794 4.340 -0.001 0.000 0.268 170 Q C -1.389 174.565 176.000 -0.076 0.000 1.023 170 Q CA -0.551 55.214 55.803 -0.064 0.000 0.744 170 Q CB 1.495 30.197 28.738 -0.060 0.000 1.246 170 Q HN 0.854 nan 8.270 nan 0.000 0.462 171 T N 2.439 116.939 114.554 -0.090 0.000 2.829 171 T HA 0.436 4.786 4.350 -0.001 0.000 0.280 171 T C -0.680 173.857 174.700 -0.272 0.000 0.999 171 T CA -0.465 61.491 62.100 -0.239 0.000 0.983 171 T CB 1.663 70.317 68.868 -0.357 0.000 0.968 171 T HN 0.408 nan 8.240 nan 0.000 0.446 172 T N 3.554 117.921 114.554 -0.311 0.000 2.756 172 T HA 0.468 4.818 4.350 -0.001 0.000 0.290 172 T C -1.022 173.519 174.700 -0.266 0.000 0.985 172 T CA -0.405 61.603 62.100 -0.154 0.000 0.955 172 T CB 0.050 68.877 68.868 -0.069 0.000 0.930 172 T HN 0.402 nan 8.240 nan 0.000 0.451 173 Y N 2.231 122.592 120.300 0.102 0.000 2.352 173 Y HA 0.465 5.014 4.550 -0.001 0.000 0.339 173 Y C 0.511 176.677 175.900 0.445 0.000 0.992 173 Y CA -0.992 57.206 58.100 0.164 0.000 1.100 173 Y CB 1.002 39.442 38.460 -0.034 0.000 1.192 173 Y HN 0.581 nan 8.280 nan 0.000 0.458 174 H N 1.329 120.630 119.070 0.384 0.000 2.472 174 H HA 0.420 4.976 4.556 -0.001 0.000 0.338 174 H C -0.356 175.192 175.328 0.367 0.000 1.133 174 H CA -1.485 54.764 56.048 0.335 0.000 1.216 174 H CB 1.234 31.102 29.762 0.177 0.000 1.497 174 H HN 0.487 nan 8.280 nan 0.000 0.500 175 R N 1.611 122.293 120.500 0.303 0.000 2.489 175 R HA 0.060 4.399 4.340 -0.001 0.000 0.287 175 R C -0.267 175.977 176.300 -0.093 0.000 1.053 175 R CA -0.048 55.938 56.100 -0.189 0.000 1.036 175 R CB 0.254 30.431 30.300 -0.205 0.000 0.966 175 R HN 0.523 nan 8.270 nan 0.000 0.432 176 K N 3.283 123.575 120.400 -0.181 0.000 2.278 176 K HA 0.090 4.409 4.320 -0.001 0.000 0.289 176 K C -0.441 176.114 176.600 -0.075 0.000 1.080 176 K CA -0.179 56.066 56.287 -0.070 0.000 0.934 176 K CB 0.357 32.821 32.500 -0.061 0.000 1.093 176 K HN 0.397 nan 8.250 nan 0.000 0.459 177 R N 0.000 120.481 120.500 -0.032 0.000 2.786 177 R HA 0.000 4.339 4.340 -0.001 0.000 0.208 177 R CA 0.000 56.083 56.100 -0.029 0.000 0.921 177 R CB 0.000 30.293 30.300 -0.012 0.000 0.687 177 R HN 0.000 nan 8.270 nan 0.000 0.535