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 1r8s_1_A DATA FIRST_RESID 18 DATA SEQUENCE MRILMVGLDA AGKTTILYKL KLGEIVTTIP TIGFNVETVE YKNISFTVWD DATA SEQUENCE VGGQDKIRPL WRHYFQNTQG LIFVVDSNDR ERVNEAREEL MRMLAEDELR DATA SEQUENCE DAVLLVFANK QDLPNAMNAA EITDKLGLHS LRHRNWYIQA TCATSGDGLY DATA SEQUENCE EGLDWLSNQL 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 18 M HA 0.000 nan 4.480 nan 0.000 0.227 18 M C 0.000 176.473 176.300 0.288 0.000 1.140 18 M CA 0.000 55.406 55.300 0.176 0.000 0.988 18 M CB 0.000 32.706 32.600 0.177 0.000 1.302 19 R N 2.435 123.105 120.500 0.284 0.000 2.490 19 R HA 0.790 5.130 4.340 0.001 0.000 0.280 19 R C -1.173 175.417 176.300 0.484 0.000 1.077 19 R CA -0.485 55.876 56.100 0.435 0.000 1.065 19 R CB 0.940 31.445 30.300 0.342 0.000 1.003 19 R HN 0.684 nan 8.270 nan 0.000 0.470 20 I N 4.064 124.951 120.570 0.529 0.000 2.534 20 I HA 0.189 4.360 4.170 0.001 0.000 0.288 20 I C -0.767 175.397 176.117 0.079 0.000 1.077 20 I CA -1.152 60.310 61.300 0.270 0.000 1.051 20 I CB 1.615 39.728 38.000 0.187 0.000 1.234 20 I HN 0.633 nan 8.210 nan 0.000 0.425 21 L N 7.023 128.004 121.223 -0.404 0.000 2.305 21 L HA 0.521 4.862 4.340 0.001 0.000 0.281 21 L C -0.366 176.295 176.870 -0.348 0.000 1.085 21 L CA 0.203 54.593 54.840 -0.749 0.000 0.813 21 L CB 1.017 42.255 42.059 -1.369 0.000 1.157 21 L HN 0.702 nan 8.230 nan 0.000 0.436 22 M N 6.819 126.276 119.600 -0.239 0.000 2.243 22 M HA 0.652 5.133 4.480 0.001 0.000 0.324 22 M C -1.247 174.916 176.300 -0.229 0.000 1.031 22 M CA -0.641 54.562 55.300 -0.162 0.000 0.949 22 M CB 1.288 33.863 32.600 -0.041 0.000 1.615 22 M HN 0.565 nan 8.290 nan 0.000 0.430 23 V N 1.748 121.502 119.914 -0.266 0.000 3.158 23 V HA 1.145 5.265 4.120 0.001 0.000 0.311 23 V C -0.410 175.377 176.094 -0.512 0.000 1.181 23 V CA -0.138 61.971 62.300 -0.319 0.000 1.054 23 V CB 1.506 33.144 31.823 -0.309 0.000 1.085 23 V HN 1.066 nan 8.190 nan 0.000 0.446 24 G N 0.029 108.510 108.800 -0.532 0.000 2.347 24 G HA2 0.372 4.332 3.960 0.001 0.000 0.303 24 G HA3 0.372 4.332 3.960 0.001 0.000 0.303 24 G C -1.304 173.400 174.900 -0.327 0.000 1.481 24 G CA -0.828 43.808 45.100 -0.773 0.000 0.914 24 G HN 1.042 nan 8.290 nan 0.000 0.638 25 L N 1.359 122.446 121.223 -0.225 0.000 2.492 25 L HA 0.169 4.510 4.340 0.001 0.000 0.280 25 L C 1.171 177.993 176.870 -0.080 0.000 1.240 25 L CA -0.353 54.438 54.840 -0.082 0.000 0.831 25 L CB 0.253 42.297 42.059 -0.025 0.000 1.100 25 L HN 0.818 nan 8.230 nan 0.000 0.505 26 D N 1.938 122.314 120.400 -0.040 0.000 2.506 26 D HA 0.035 4.676 4.640 0.001 0.000 0.234 26 D C 0.701 176.979 176.300 -0.036 0.000 1.143 26 D CA 0.515 54.496 54.000 -0.031 0.000 0.871 26 D CB 1.062 41.855 40.800 -0.011 0.000 1.190 26 D HN 0.810 nan 8.370 nan 0.000 0.459 27 A N 1.310 124.108 122.820 -0.037 0.000 3.201 27 A HA -0.195 4.125 4.320 0.001 0.000 0.260 27 A C 1.663 179.219 177.584 -0.047 0.000 1.222 27 A CA 1.375 53.390 52.037 -0.036 0.000 1.124 27 A CB -2.069 16.915 19.000 -0.027 0.000 1.155 27 A HN 1.242 nan 8.150 nan 0.000 0.924 28 A N -1.274 121.506 122.820 -0.066 0.000 1.969 28 A HA 0.430 4.751 4.320 0.001 0.000 0.218 28 A C 2.570 180.113 177.584 -0.069 0.000 1.169 28 A CA 2.311 54.301 52.037 -0.078 0.000 0.635 28 A CB -0.502 18.416 19.000 -0.136 0.000 0.810 28 A HN 2.738 nan 8.150 nan 0.000 0.445 29 G N -1.631 107.129 108.800 -0.067 0.000 2.174 29 G HA2 -0.131 3.830 3.960 0.001 0.000 0.140 29 G HA3 -0.131 3.830 3.960 0.001 0.000 0.140 29 G C 0.718 175.581 174.900 -0.061 0.000 1.031 29 G CA 0.435 45.497 45.100 -0.063 0.000 0.728 29 G HN 0.396 nan 8.290 nan 0.000 0.496 30 K N -0.012 120.355 120.400 -0.056 0.000 2.026 30 K HA -0.051 4.270 4.320 0.001 0.000 0.208 30 K C 2.524 179.116 176.600 -0.013 0.000 1.048 30 K CA 1.854 58.118 56.287 -0.038 0.000 0.929 30 K CB -0.263 32.210 32.500 -0.045 0.000 0.713 30 K HN 0.287 nan 8.250 nan 0.000 0.439 31 T N 0.826 115.376 114.554 -0.007 0.000 2.746 31 T HA -0.122 4.228 4.350 0.001 0.000 0.267 31 T C 1.950 176.665 174.700 0.026 0.000 1.039 31 T CA 1.800 63.908 62.100 0.013 0.000 1.142 31 T CB -0.374 68.493 68.868 -0.000 0.000 0.866 31 T HN 0.278 nan 8.240 nan 0.000 0.444 32 T N 2.131 116.683 114.554 -0.003 0.000 2.746 32 T HA 0.038 4.388 4.350 0.001 0.000 0.267 32 T C 1.987 176.693 174.700 0.010 0.000 1.039 32 T CA 0.859 62.962 62.100 0.006 0.000 1.142 32 T CB -0.404 68.445 68.868 -0.032 0.000 0.866 32 T HN 0.321 nan 8.240 nan 0.000 0.444 33 I N 0.756 121.297 120.570 -0.047 0.000 2.163 33 I HA -0.157 4.014 4.170 0.001 0.000 0.243 33 I C 2.280 178.370 176.117 -0.045 0.000 1.085 33 I CA 1.297 62.536 61.300 -0.102 0.000 1.347 33 I CB -0.415 37.491 38.000 -0.156 0.000 1.044 33 I HN 0.192 nan 8.210 nan 0.000 0.408 34 L N -0.702 120.525 121.223 0.007 0.000 2.083 34 L HA -0.267 4.074 4.340 0.001 0.000 0.209 34 L C 2.651 179.546 176.870 0.042 0.000 1.083 34 L CA 1.468 56.324 54.840 0.027 0.000 0.752 34 L CB -0.716 41.369 42.059 0.044 0.000 0.899 34 L HN 0.268 nan 8.230 nan 0.000 0.433 35 Y N 0.814 121.092 120.300 -0.037 0.000 2.242 35 Y HA -0.202 4.349 4.550 0.001 0.000 0.291 35 Y C 2.547 178.430 175.900 -0.027 0.000 1.137 35 Y CA 1.397 59.479 58.100 -0.029 0.000 1.181 35 Y CB 0.066 38.508 38.460 -0.030 0.000 0.989 35 Y HN -0.054 nan 8.280 nan 0.000 0.527 36 K N 0.440 120.842 120.400 0.004 0.000 2.057 36 K HA -0.131 4.189 4.320 0.001 0.000 0.207 36 K C 2.144 178.680 176.600 -0.106 0.000 1.049 36 K CA 1.475 57.719 56.287 -0.071 0.000 0.931 36 K CB -0.862 31.601 32.500 -0.061 0.000 0.714 36 K HN 0.419 nan 8.250 nan 0.000 0.440 37 L N 0.994 122.159 121.223 -0.096 0.000 2.083 37 L HA -0.157 4.184 4.340 0.001 0.000 0.209 37 L C 2.668 179.513 176.870 -0.042 0.000 1.083 37 L CA 1.209 56.025 54.840 -0.040 0.000 0.752 37 L CB -0.436 41.613 42.059 -0.017 0.000 0.899 37 L HN 0.217 nan 8.230 nan 0.000 0.433 38 K N 0.863 121.186 120.400 -0.128 0.000 2.063 38 K HA -0.194 4.127 4.320 0.001 0.000 0.208 38 K C 2.111 178.598 176.600 -0.188 0.000 1.048 38 K CA 1.394 57.580 56.287 -0.169 0.000 0.928 38 K CB -0.095 32.250 32.500 -0.258 0.000 0.713 38 K HN 0.266 nan 8.250 nan 0.000 0.442 39 L N -0.172 120.896 121.223 -0.258 0.000 2.141 39 L HA -0.074 4.267 4.340 0.001 0.000 0.209 39 L C 2.473 179.301 176.870 -0.070 0.000 1.094 39 L CA 1.154 55.882 54.840 -0.188 0.000 0.763 39 L CB -0.523 41.420 42.059 -0.193 0.000 0.908 39 L HN 0.406 nan 8.230 nan 0.000 0.437 40 G N -0.858 107.942 108.800 0.001 0.000 2.534 40 G HA2 -0.082 3.878 3.960 0.001 0.000 0.217 40 G HA3 -0.082 3.878 3.960 0.001 0.000 0.217 40 G C 0.700 175.584 174.900 -0.026 0.000 1.128 40 G CA 0.047 45.176 45.100 0.048 0.000 0.784 40 G HN 0.179 nan 8.290 nan 0.000 0.542 41 E N -0.042 120.135 120.200 -0.037 0.000 2.343 41 E HA 0.210 4.561 4.350 0.001 0.000 0.269 41 E C 1.587 178.151 176.600 -0.059 0.000 1.047 41 E CA -0.452 55.912 56.400 -0.060 0.000 0.874 41 E CB 1.596 31.265 29.700 -0.052 0.000 1.033 41 E HN 0.364 nan 8.360 nan 0.000 0.409 42 I N -1.549 118.985 120.570 -0.060 0.000 3.030 42 I HA 0.041 4.211 4.170 0.001 0.000 0.270 42 I C 0.573 176.666 176.117 -0.040 0.000 1.211 42 I CA 0.055 61.326 61.300 -0.048 0.000 1.479 42 I CB 0.325 38.296 38.000 -0.047 0.000 1.105 42 I HN -0.057 nan 8.210 nan 0.000 0.447 43 V N 3.290 123.180 119.914 -0.040 0.000 2.405 43 V HA 0.154 4.275 4.120 0.001 0.000 0.264 43 V C 0.375 176.449 176.094 -0.033 0.000 1.048 43 V CA 0.154 62.434 62.300 -0.032 0.000 0.966 43 V CB 0.332 32.138 31.823 -0.028 0.000 1.015 43 V HN 0.307 nan 8.190 nan 0.000 0.477 44 T N 4.346 118.882 114.554 -0.028 0.000 2.909 44 T HA 0.411 4.762 4.350 0.001 0.000 0.289 44 T C 0.248 174.935 174.700 -0.022 0.000 1.005 44 T CA -0.157 61.926 62.100 -0.028 0.000 1.084 44 T CB 1.081 69.934 68.868 -0.024 0.000 0.975 44 T HN 0.728 nan 8.240 nan 0.000 0.509 45 T N 3.480 118.021 114.554 -0.022 0.000 2.841 45 T HA 0.454 4.805 4.350 0.001 0.000 0.283 45 T C 0.160 174.852 174.700 -0.013 0.000 1.000 45 T CA -0.708 61.381 62.100 -0.018 0.000 0.977 45 T CB 0.771 69.625 68.868 -0.023 0.000 0.979 45 T HN 0.328 nan 8.240 nan 0.000 0.446 46 I N 3.756 124.320 120.570 -0.009 0.000 2.634 46 I HA 0.201 4.372 4.170 0.001 0.000 0.284 46 I C -1.778 174.334 176.117 -0.008 0.000 1.124 46 I CA -2.308 58.988 61.300 -0.006 0.000 1.417 46 I CB -0.197 37.801 38.000 -0.004 0.000 1.396 46 I HN 0.405 nan 8.210 nan 0.000 0.571 47 P HA 0.131 nan 4.420 nan 0.000 0.266 47 P C -0.638 176.655 177.300 -0.011 0.000 1.195 47 P CA 0.224 63.319 63.100 -0.008 0.000 0.768 47 P CB 0.450 32.147 31.700 -0.005 0.000 0.838 48 T N 2.740 117.284 114.554 -0.018 0.000 2.900 48 T HA 0.427 4.778 4.350 0.001 0.000 0.295 48 T C -0.075 174.609 174.700 -0.028 0.000 1.044 48 T CA -0.544 61.545 62.100 -0.018 0.000 0.995 48 T CB 0.874 69.730 68.868 -0.021 0.000 1.072 48 T HN 0.119 nan 8.240 nan 0.000 0.473 49 I N 2.806 123.360 120.570 -0.026 0.000 2.496 49 I HA 0.587 4.758 4.170 0.001 0.000 0.285 49 I C 1.149 177.231 176.117 -0.058 0.000 1.080 49 I CA 0.762 62.035 61.300 -0.045 0.000 1.404 49 I CB 0.065 38.044 38.000 -0.036 0.000 1.403 49 I HN 1.016 nan 8.210 nan 0.000 0.539 50 G N 6.085 114.816 108.800 -0.115 0.000 2.302 50 G HA2 0.042 4.003 3.960 0.001 0.000 0.264 50 G HA3 0.042 4.003 3.960 0.001 0.000 0.264 50 G C -1.046 173.713 174.900 -0.235 0.000 1.335 50 G CA -0.996 43.998 45.100 -0.177 0.000 0.982 50 G HN 0.230 nan 8.290 nan 0.000 0.473 51 F N 1.359 121.306 119.950 -0.004 0.000 2.444 51 F HA 0.364 4.892 4.527 0.001 0.000 0.331 51 F C 1.189 176.929 175.800 -0.100 0.000 1.167 51 F CA -0.372 57.625 58.000 -0.005 0.000 1.262 51 F CB 0.560 39.629 39.000 0.115 0.000 1.196 51 F HN 0.170 nan 8.300 nan 0.000 0.583 52 N N 1.452 120.232 118.700 0.134 0.000 2.431 52 N HA 0.288 5.029 4.740 0.001 0.000 0.265 52 N C -1.015 174.463 175.510 -0.053 0.000 1.184 52 N CA 0.121 53.188 53.050 0.029 0.000 0.943 52 N CB 0.990 39.511 38.487 0.058 0.000 1.080 52 N HN 0.224 nan 8.380 nan 0.000 0.477 53 V N 1.980 121.788 119.914 -0.177 0.000 2.733 53 V HA 0.380 4.501 4.120 0.001 0.000 0.306 53 V C -0.488 175.506 176.094 -0.166 0.000 1.084 53 V CA -0.839 61.268 62.300 -0.321 0.000 0.905 53 V CB 2.576 33.905 31.823 -0.823 0.000 1.010 53 V HN 0.421 nan 8.190 nan 0.000 0.424 54 E N 1.570 121.724 120.200 -0.077 0.000 2.256 54 E HA 0.505 4.856 4.350 0.001 0.000 0.268 54 E C -0.953 175.675 176.600 0.046 0.000 0.877 54 E CA -0.546 55.845 56.400 -0.016 0.000 0.757 54 E CB 2.509 32.211 29.700 0.004 0.000 1.183 54 E HN 0.623 nan 8.360 nan 0.000 0.418 55 T N 1.484 116.065 114.554 0.044 0.000 2.767 55 T HA 0.357 4.708 4.350 0.001 0.000 0.284 55 T C -0.058 174.688 174.700 0.076 0.000 0.973 55 T CA -0.450 61.704 62.100 0.089 0.000 0.996 55 T CB 0.927 69.834 68.868 0.065 0.000 0.927 55 T HN 0.073 nan 8.240 nan 0.000 0.456 56 V N 4.151 124.146 119.914 0.135 0.000 2.347 56 V HA 0.362 4.482 4.120 0.001 0.000 0.280 56 V C 0.288 176.347 176.094 -0.059 0.000 1.021 56 V CA -0.707 61.631 62.300 0.064 0.000 0.847 56 V CB 1.189 33.159 31.823 0.245 0.000 0.990 56 V HN 0.836 nan 8.190 nan 0.000 0.444 57 E N 4.441 124.523 120.200 -0.197 0.000 2.133 57 E HA 0.491 4.842 4.350 0.001 0.000 0.274 57 E C -1.512 174.902 176.600 -0.311 0.000 0.930 57 E CA -0.427 55.875 56.400 -0.164 0.000 0.770 57 E CB 0.997 30.643 29.700 -0.089 0.000 1.104 57 E HN 0.632 nan 8.360 nan 0.000 0.403 58 Y N 2.339 122.607 120.300 -0.052 0.000 2.654 58 Y HA 0.239 4.790 4.550 0.002 0.000 0.327 58 Y C 1.479 177.344 175.900 -0.058 0.000 1.122 58 Y CA -0.889 57.180 58.100 -0.051 0.000 1.227 58 Y CB 0.765 39.191 38.460 -0.057 0.000 1.370 58 Y HN 0.454 nan 8.280 nan 0.000 0.528 59 K N 0.274 120.752 120.400 0.131 0.000 2.063 59 K HA -0.174 4.147 4.320 0.001 0.000 0.208 59 K C 0.556 177.170 176.600 0.023 0.000 1.048 59 K CA 2.232 58.549 56.287 0.049 0.000 0.928 59 K CB -0.100 32.420 32.500 0.033 0.000 0.713 59 K HN 0.650 nan 8.250 nan 0.000 0.442 60 N N -0.789 117.919 118.700 0.014 0.000 2.184 60 N HA 0.288 5.029 4.740 0.001 0.000 0.206 60 N C -0.972 174.502 175.510 -0.059 0.000 1.151 60 N CA -0.056 52.978 53.050 -0.026 0.000 0.878 60 N CB 1.050 39.513 38.487 -0.040 0.000 1.014 60 N HN 0.125 nan 8.380 nan 0.000 0.512 61 I N -0.957 119.576 120.570 -0.061 0.000 2.908 61 I HA 0.379 4.550 4.170 0.001 0.000 0.300 61 I C -1.485 174.552 176.117 -0.132 0.000 1.385 61 I CA -0.461 60.742 61.300 -0.161 0.000 1.004 61 I CB 1.854 39.667 38.000 -0.310 0.000 1.309 61 I HN -0.241 nan 8.210 nan 0.000 0.449 62 S N 4.583 120.149 115.700 -0.223 0.000 2.548 62 S HA 0.721 5.192 4.470 0.001 0.000 0.286 62 S C -1.459 172.992 174.600 -0.249 0.000 1.098 62 S CA -0.343 57.767 58.200 -0.151 0.000 0.930 62 S CB 1.620 64.806 63.200 -0.024 0.000 1.070 62 S HN 0.347 nan 8.310 nan 0.000 0.480 63 F N 1.171 121.244 119.950 0.205 0.000 2.493 63 F HA 0.429 4.957 4.527 0.001 0.000 0.329 63 F C 0.551 176.462 175.800 0.185 0.000 1.126 63 F CA -0.683 57.437 58.000 0.199 0.000 0.937 63 F CB 1.812 40.947 39.000 0.225 0.000 1.146 63 F HN 0.302 nan 8.300 nan 0.000 0.442 64 T N 3.718 118.513 114.554 0.401 0.000 2.853 64 T HA 0.448 4.799 4.350 0.001 0.000 0.317 64 T C -0.364 174.596 174.700 0.432 0.000 1.059 64 T CA -0.452 61.853 62.100 0.341 0.000 0.954 64 T CB 0.462 69.536 68.868 0.345 0.000 0.994 64 T HN 0.219 nan 8.240 nan 0.000 0.479 65 V N 4.160 124.258 119.914 0.307 0.000 2.383 65 V HA 0.425 4.546 4.120 0.001 0.000 0.275 65 V C -0.642 175.612 176.094 0.267 0.000 1.036 65 V CA -0.968 61.510 62.300 0.295 0.000 0.889 65 V CB 0.719 32.655 31.823 0.188 0.000 0.985 65 V HN 0.778 nan 8.190 nan 0.000 0.459 66 W N 2.325 123.701 121.300 0.126 0.000 2.520 66 W HA 0.482 5.143 4.660 0.001 0.000 0.323 66 W C -0.047 176.466 176.519 -0.010 0.000 1.062 66 W CA -0.815 56.595 57.345 0.108 0.000 1.215 66 W CB 1.182 30.782 29.460 0.235 0.000 1.340 66 W HN 0.555 nan 8.180 nan 0.000 0.516 67 D N 2.389 122.927 120.400 0.230 0.000 2.479 67 D HA 0.244 4.884 4.640 0.001 0.000 0.218 67 D C -0.289 176.106 176.300 0.160 0.000 1.131 67 D CA 0.083 54.161 54.000 0.131 0.000 0.916 67 D CB 0.995 41.862 40.800 0.112 0.000 1.022 67 D HN 0.217 nan 8.370 nan 0.000 0.515 68 V N 2.980 122.903 119.914 0.015 0.000 3.440 68 V HA 0.458 4.578 4.120 0.001 0.000 0.301 68 V C 0.739 176.772 176.094 -0.102 0.000 1.555 68 V CA 0.408 62.605 62.300 -0.172 0.000 1.095 68 V CB 0.391 32.051 31.823 -0.272 0.000 0.936 68 V HN 0.493 nan 8.190 nan 0.000 0.452 69 G N -1.025 107.695 108.800 -0.134 0.000 2.557 69 G HA2 0.574 4.535 3.960 0.001 0.000 0.302 69 G HA3 0.574 4.535 3.960 0.001 0.000 0.302 69 G C 0.840 175.772 174.900 0.054 0.000 1.311 69 G CA 0.057 45.118 45.100 -0.066 0.000 1.030 69 G HN 1.031 nan 8.290 nan 0.000 0.509 70 G N -2.123 106.753 108.800 0.127 0.000 3.033 70 G HA2 -0.048 3.913 3.960 0.001 0.000 0.208 70 G HA3 -0.048 3.913 3.960 0.001 0.000 0.208 70 G C 0.079 175.050 174.900 0.118 0.000 1.006 70 G CA -0.136 45.022 45.100 0.096 0.000 0.808 70 G HN 0.645 nan 8.290 nan 0.000 0.499 71 Q N 0.597 120.486 119.800 0.147 0.000 2.375 71 Q HA 0.425 4.766 4.340 0.001 0.000 0.271 71 Q C -0.168 175.896 176.000 0.108 0.000 1.074 71 Q CA -0.730 55.139 55.803 0.110 0.000 0.808 71 Q CB 2.091 30.883 28.738 0.089 0.000 1.327 71 Q HN 0.073 nan 8.270 nan 0.000 0.441 72 D N 1.217 121.660 120.400 0.071 0.000 2.144 72 D HA -0.135 4.506 4.640 0.001 0.000 0.199 72 D C 1.028 177.320 176.300 -0.013 0.000 0.984 72 D CA 1.414 55.437 54.000 0.038 0.000 0.834 72 D CB 0.405 41.220 40.800 0.026 0.000 0.955 72 D HN 0.412 nan 8.370 nan 0.000 0.465 73 K N 0.045 120.443 120.400 -0.003 0.000 2.283 73 K HA -0.076 4.245 4.320 0.001 0.000 0.202 73 K C 1.659 178.225 176.600 -0.056 0.000 1.048 73 K CA 0.641 56.912 56.287 -0.027 0.000 0.948 73 K CB 0.016 32.514 32.500 -0.003 0.000 0.742 73 K HN 0.285 nan 8.250 nan 0.000 0.458 74 I N -2.222 118.327 120.570 -0.036 0.000 3.883 74 I HA 0.100 4.271 4.170 0.001 0.000 0.326 74 I C 1.314 177.284 176.117 -0.244 0.000 1.283 74 I CA 0.209 61.470 61.300 -0.066 0.000 1.161 74 I CB -0.073 37.954 38.000 0.044 0.000 1.012 74 I HN -0.152 nan 8.210 nan 0.000 0.421 75 R N 1.539 121.825 120.500 -0.355 0.000 2.103 75 R HA -0.091 4.250 4.340 0.001 0.000 0.242 75 R C -0.362 175.285 176.300 -1.089 0.000 1.142 75 R CA 1.886 57.412 56.100 -0.957 0.000 0.960 75 R CB -1.983 27.955 30.300 -0.604 0.000 0.858 75 R HN 0.385 nan 8.270 nan 0.000 0.439 76 P HA -0.158 nan 4.420 nan 0.000 0.218 76 P C 1.073 177.866 177.300 -0.844 0.000 1.148 76 P CA 1.258 63.908 63.100 -0.751 0.000 0.822 76 P CB -0.040 31.370 31.700 -0.482 0.000 0.784 77 L N -1.127 119.808 121.223 -0.480 0.000 2.027 77 L HA -0.102 4.239 4.340 0.001 0.000 0.206 77 L C 2.735 179.554 176.870 -0.085 0.000 1.074 77 L CA 1.461 56.164 54.840 -0.229 0.000 0.745 77 L CB -1.262 40.736 42.059 -0.101 0.000 0.898 77 L HN 0.194 nan 8.230 nan 0.000 0.433 78 W N 0.400 121.673 121.300 -0.045 0.000 2.518 78 W HA -0.045 4.615 4.660 0.001 0.000 0.273 78 W C 2.065 178.700 176.519 0.193 0.000 1.247 78 W CA -0.100 57.327 57.345 0.137 0.000 1.288 78 W CB -0.727 28.804 29.460 0.119 0.000 1.107 78 W HN 0.045 nan 8.180 nan 0.000 0.586 79 R N 0.469 120.870 120.500 -0.165 0.000 2.091 79 R HA -0.139 4.202 4.340 0.001 0.000 0.238 79 R C 2.156 178.573 176.300 0.195 0.000 1.136 79 R CA 2.285 58.369 56.100 -0.027 0.000 0.959 79 R CB -0.778 29.305 30.300 -0.363 0.000 0.856 79 R HN 0.440 nan 8.270 nan 0.000 0.437 80 H N -2.067 117.022 119.070 0.032 0.000 2.372 80 H HA -0.119 4.438 4.556 0.001 0.000 0.301 80 H C 1.678 177.014 175.328 0.012 0.000 1.065 80 H CA 1.062 57.120 56.048 0.016 0.000 1.364 80 H CB -0.003 29.753 29.762 -0.011 0.000 1.406 80 H HN 0.195 nan 8.280 nan 0.000 0.521 81 Y N 0.497 120.800 120.300 0.005 0.000 2.242 81 Y HA -0.160 4.390 4.550 0.001 0.000 0.291 81 Y C 0.845 176.478 175.900 -0.444 0.000 1.137 81 Y CA 1.159 59.086 58.100 -0.287 0.000 1.181 81 Y CB -0.008 38.136 38.460 -0.526 0.000 0.989 81 Y HN 0.026 nan 8.280 nan 0.000 0.527 82 F N 0.617 120.629 119.950 0.103 0.000 2.668 82 F HA 0.224 4.752 4.527 0.002 0.000 0.297 82 F C 0.766 176.605 175.800 0.065 0.000 1.124 82 F CA -0.366 57.666 58.000 0.054 0.000 1.353 82 F CB -0.557 38.521 39.000 0.130 0.000 0.992 82 F HN -0.095 nan 8.300 nan 0.000 0.524 83 Q N 1.304 121.185 119.800 0.136 0.000 2.330 83 Q HA -0.011 4.330 4.340 0.001 0.000 0.279 83 Q C 0.622 176.666 176.000 0.074 0.000 1.024 83 Q CA 0.461 56.332 55.803 0.114 0.000 0.900 83 Q CB 0.225 29.001 28.738 0.062 0.000 1.221 83 Q HN 0.322 nan 8.270 nan 0.000 0.396 84 N N 1.429 120.181 118.700 0.087 0.000 2.741 84 N HA -0.178 4.563 4.740 0.001 0.000 0.251 84 N C -0.906 174.651 175.510 0.078 0.000 1.112 84 N CA 1.305 54.395 53.050 0.066 0.000 0.750 84 N CB -1.652 36.854 38.487 0.032 0.000 1.119 84 N HN 0.530 nan 8.380 nan 0.000 0.561 85 T N 0.482 115.110 114.554 0.123 0.000 2.860 85 T HA 0.148 4.499 4.350 0.001 0.000 0.299 85 T C 1.662 176.433 174.700 0.118 0.000 1.045 85 T CA 0.076 62.263 62.100 0.145 0.000 1.071 85 T CB 0.903 69.924 68.868 0.254 0.000 0.985 85 T HN 0.147 nan 8.240 nan 0.000 0.537 86 Q N 0.230 120.099 119.800 0.117 0.000 2.384 86 Q HA 0.287 4.628 4.340 0.001 0.000 0.207 86 Q C 0.815 176.868 176.000 0.087 0.000 0.904 86 Q CA -0.261 55.597 55.803 0.091 0.000 0.933 86 Q CB 0.810 29.599 28.738 0.085 0.000 1.077 86 Q HN 0.709 nan 8.270 nan 0.000 0.522 87 G N 0.761 109.618 108.800 0.096 0.000 2.718 87 G HA2 0.555 4.516 3.960 0.001 0.000 0.295 87 G HA3 0.555 4.516 3.960 0.001 0.000 0.295 87 G C -2.286 172.634 174.900 0.033 0.000 1.421 87 G CA -0.493 44.648 45.100 0.068 0.000 0.902 87 G HN -0.003 nan 8.290 nan 0.000 0.501 88 L N 0.971 122.203 121.223 0.016 0.000 2.408 88 L HA 0.774 5.115 4.340 0.001 0.000 0.268 88 L C -1.080 175.768 176.870 -0.037 0.000 0.986 88 L CA -0.791 54.025 54.840 -0.040 0.000 0.820 88 L CB 1.846 43.889 42.059 -0.027 0.000 1.303 88 L HN 0.481 nan 8.230 nan 0.000 0.411 89 I N 4.721 125.244 120.570 -0.079 0.000 2.378 89 I HA 0.356 4.527 4.170 0.001 0.000 0.291 89 I C -1.267 174.834 176.117 -0.026 0.000 0.992 89 I CA -0.422 60.824 61.300 -0.091 0.000 1.154 89 I CB 1.550 39.483 38.000 -0.112 0.000 1.315 89 I HN 0.533 nan 8.210 nan 0.000 0.448 90 F N 7.319 127.191 119.950 -0.129 0.000 2.449 90 F HA 0.583 5.111 4.527 0.002 0.000 0.342 90 F C -0.667 175.113 175.800 -0.033 0.000 1.127 90 F CA -0.599 57.346 58.000 -0.092 0.000 0.975 90 F CB 1.249 40.188 39.000 -0.102 0.000 1.146 90 F HN 0.035 nan 8.300 nan 0.000 0.444 91 V N 7.124 126.768 119.914 -0.450 0.000 2.435 91 V HA 0.565 4.685 4.120 0.001 0.000 0.290 91 V C -0.696 175.216 176.094 -0.304 0.000 1.030 91 V CA -0.838 61.349 62.300 -0.189 0.000 0.881 91 V CB 1.359 33.116 31.823 -0.111 0.000 0.983 91 V HN 0.603 nan 8.190 nan 0.000 0.445 92 V N 3.308 123.200 119.914 -0.036 0.000 2.656 92 V HA 0.505 4.625 4.120 0.001 0.000 0.307 92 V C -0.827 175.270 176.094 0.005 0.000 1.051 92 V CA -0.569 61.740 62.300 0.015 0.000 0.893 92 V CB 2.183 34.105 31.823 0.164 0.000 0.999 92 V HN 0.980 nan 8.190 nan 0.000 0.426 93 D N 3.920 124.315 120.400 -0.008 0.000 2.344 93 D HA 0.195 4.836 4.640 0.001 0.000 0.253 93 D C 1.052 177.353 176.300 0.001 0.000 1.255 93 D CA 0.431 54.425 54.000 -0.010 0.000 0.894 93 D CB 1.526 42.315 40.800 -0.018 0.000 1.067 93 D HN 0.546 nan 8.370 nan 0.000 0.492 94 S N 3.241 118.941 115.700 0.001 0.000 2.474 94 S HA -0.157 4.314 4.470 0.001 0.000 0.235 94 S C 1.529 176.126 174.600 -0.005 0.000 0.997 94 S CA 0.459 58.659 58.200 0.000 0.000 0.949 94 S CB -0.054 63.145 63.200 -0.001 0.000 0.766 94 S HN 0.566 nan 8.310 nan 0.000 0.517 95 N N 1.410 120.106 118.700 -0.007 0.000 2.422 95 N HA -0.022 4.719 4.740 0.001 0.000 0.181 95 N C -0.220 175.286 175.510 -0.007 0.000 1.080 95 N CA 0.282 53.328 53.050 -0.008 0.000 0.893 95 N CB 0.178 38.659 38.487 -0.010 0.000 0.973 95 N HN 0.017 nan 8.380 nan 0.000 0.456 96 D N 0.251 120.648 120.400 -0.005 0.000 2.522 96 D HA 0.160 4.801 4.640 0.001 0.000 0.218 96 D C 0.632 176.931 176.300 -0.002 0.000 1.149 96 D CA -0.096 53.902 54.000 -0.004 0.000 0.981 96 D CB 0.137 40.935 40.800 -0.003 0.000 1.041 96 D HN 0.182 nan 8.370 nan 0.000 0.518 97 R N 1.195 121.692 120.500 -0.004 0.000 2.115 97 R HA -0.064 4.277 4.340 0.001 0.000 0.226 97 R C 1.851 178.149 176.300 -0.005 0.000 1.100 97 R CA 0.634 56.731 56.100 -0.006 0.000 0.980 97 R CB 0.180 30.476 30.300 -0.007 0.000 0.875 97 R HN 0.420 nan 8.270 nan 0.000 0.445 98 E N 1.304 121.502 120.200 -0.003 0.000 2.153 98 E HA -0.183 4.167 4.350 0.001 0.000 0.194 98 E C 1.114 177.714 176.600 -0.000 0.000 0.988 98 E CA 1.081 57.479 56.400 -0.002 0.000 0.811 98 E CB 0.229 29.927 29.700 -0.002 0.000 0.746 98 E HN 0.285 nan 8.360 nan 0.000 0.466 99 R N -0.298 120.204 120.500 0.003 0.000 2.472 99 R HA 0.129 4.470 4.340 0.001 0.000 0.279 99 R C 1.828 178.137 176.300 0.016 0.000 0.953 99 R CA -0.132 55.974 56.100 0.010 0.000 1.088 99 R CB 0.680 30.987 30.300 0.012 0.000 1.197 99 R HN 0.011 nan 8.270 nan 0.000 0.536 100 V N 1.469 121.388 119.914 0.008 0.000 2.407 100 V HA -0.260 3.861 4.120 0.001 0.000 0.248 100 V C 1.770 177.862 176.094 -0.004 0.000 1.055 100 V CA 2.231 64.535 62.300 0.007 0.000 1.049 100 V CB -0.250 31.568 31.823 -0.007 0.000 0.662 100 V HN 0.345 nan 8.190 nan 0.000 0.455 101 N N 0.263 118.956 118.700 -0.011 0.000 2.120 101 N HA -0.224 4.517 4.740 0.001 0.000 0.188 101 N C 1.914 177.417 175.510 -0.012 0.000 1.024 101 N CA 2.038 55.076 53.050 -0.021 0.000 0.852 101 N CB -0.305 38.171 38.487 -0.019 0.000 1.003 101 N HN 0.675 nan 8.380 nan 0.000 0.424 102 E N -0.433 119.770 120.200 0.006 0.000 2.077 102 E HA -0.183 4.168 4.350 0.001 0.000 0.193 102 E C 1.771 178.400 176.600 0.047 0.000 0.989 102 E CA 1.106 57.519 56.400 0.021 0.000 0.800 102 E CB -0.234 29.482 29.700 0.026 0.000 0.746 102 E HN 0.473 nan 8.360 nan 0.000 0.452 103 A N 1.689 124.553 122.820 0.072 0.000 1.902 103 A HA -0.219 4.102 4.320 0.001 0.000 0.217 103 A C 2.234 179.830 177.584 0.021 0.000 1.181 103 A CA 1.641 53.780 52.037 0.170 0.000 0.623 103 A CB -0.636 18.498 19.000 0.223 0.000 0.818 103 A HN 0.269 nan 8.150 nan 0.000 0.443 104 R N -0.085 120.376 120.500 -0.065 0.000 2.083 104 R HA -0.176 4.165 4.340 0.001 0.000 0.237 104 R C 2.016 178.227 176.300 -0.149 0.000 1.137 104 R CA 1.862 57.864 56.100 -0.164 0.000 0.951 104 R CB -0.324 29.898 30.300 -0.131 0.000 0.851 104 R HN 0.690 nan 8.270 nan 0.000 0.434 105 E N -0.136 120.020 120.200 -0.073 0.000 2.077 105 E HA -0.182 4.168 4.350 0.001 0.000 0.193 105 E C 1.966 178.544 176.600 -0.036 0.000 0.989 105 E CA 1.005 57.374 56.400 -0.050 0.000 0.800 105 E CB 0.041 29.729 29.700 -0.020 0.000 0.746 105 E HN 0.358 nan 8.360 nan 0.000 0.452 106 E N 0.747 120.949 120.200 0.002 0.000 2.106 106 E HA -0.157 4.193 4.350 0.001 0.000 0.192 106 E C 2.174 178.771 176.600 -0.005 0.000 0.984 106 E CA 0.453 56.892 56.400 0.064 0.000 0.806 106 E CB -0.276 29.532 29.700 0.180 0.000 0.750 106 E HN 0.160 nan 8.360 nan 0.000 0.458 107 L N 0.636 121.706 121.223 -0.255 0.000 2.017 107 L HA -0.154 4.187 4.340 0.001 0.000 0.208 107 L C 2.101 178.812 176.870 -0.266 0.000 1.073 107 L CA 1.644 56.153 54.840 -0.551 0.000 0.745 107 L CB -0.467 40.945 42.059 -1.079 0.000 0.894 107 L HN 0.034 nan 8.230 nan 0.000 0.432 108 M N -0.709 118.770 119.600 -0.202 0.000 2.213 108 M HA -0.151 4.330 4.480 0.001 0.000 0.263 108 M C 2.393 178.660 176.300 -0.055 0.000 1.062 108 M CA 1.466 56.689 55.300 -0.129 0.000 1.105 108 M CB -1.206 31.325 32.600 -0.115 0.000 1.385 108 M HN 0.307 nan 8.290 nan 0.000 0.417 109 R N -0.572 119.915 120.500 -0.021 0.000 2.081 109 R HA -0.087 4.254 4.340 0.001 0.000 0.235 109 R C 2.219 178.565 176.300 0.077 0.000 1.131 109 R CA 1.162 57.283 56.100 0.035 0.000 0.960 109 R CB -0.241 30.097 30.300 0.063 0.000 0.856 109 R HN 0.288 nan 8.270 nan 0.000 0.436 110 M N 0.527 120.171 119.600 0.074 0.000 2.117 110 M HA -0.137 4.344 4.480 0.001 0.000 0.262 110 M C 2.179 178.525 176.300 0.077 0.000 1.065 110 M CA 1.596 56.961 55.300 0.109 0.000 1.114 110 M CB -0.725 31.900 32.600 0.041 0.000 1.361 110 M HN 0.173 nan 8.290 nan 0.000 0.408 111 L N -0.695 120.534 121.223 0.011 0.000 2.552 111 L HA -0.014 4.327 4.340 0.001 0.000 0.227 111 L C 2.264 179.153 176.870 0.032 0.000 1.146 111 L CA 0.250 55.095 54.840 0.009 0.000 0.858 111 L CB -0.722 41.309 42.059 -0.046 0.000 0.969 111 L HN 0.208 nan 8.230 nan 0.000 0.451 112 A N -1.265 121.577 122.820 0.038 0.000 2.195 112 A HA 0.044 4.365 4.320 0.001 0.000 0.210 112 A C 0.831 178.452 177.584 0.061 0.000 1.165 112 A CA 0.047 52.109 52.037 0.042 0.000 0.806 112 A CB 0.011 19.028 19.000 0.028 0.000 0.847 112 A HN 0.159 nan 8.150 nan 0.000 0.482 113 E N 0.763 121.018 120.200 0.091 0.000 2.366 113 E HA 0.011 4.362 4.350 0.001 0.000 0.266 113 E C 0.045 176.702 176.600 0.095 0.000 1.015 113 E CA 0.044 56.506 56.400 0.104 0.000 0.906 113 E CB 0.938 30.746 29.700 0.180 0.000 0.979 113 E HN 0.403 nan 8.360 nan 0.000 0.443 114 D N 3.049 123.493 120.400 0.073 0.000 2.149 114 D HA -0.193 4.448 4.640 0.001 0.000 0.198 114 D C 0.984 177.336 176.300 0.085 0.000 0.990 114 D CA 1.441 55.482 54.000 0.068 0.000 0.839 114 D CB 0.400 41.230 40.800 0.051 0.000 0.948 114 D HN 0.355 nan 8.370 nan 0.000 0.460 115 E N -0.768 119.497 120.200 0.109 0.000 2.274 115 E HA 0.040 4.391 4.350 0.001 0.000 0.194 115 E C 1.155 177.846 176.600 0.151 0.000 0.996 115 E CA 0.497 56.977 56.400 0.133 0.000 0.840 115 E CB 0.116 29.919 29.700 0.171 0.000 0.772 115 E HN 0.384 nan 8.360 nan 0.000 0.491 116 L N -0.208 121.107 121.223 0.154 0.000 2.910 116 L HA 0.312 4.653 4.340 0.001 0.000 0.252 116 L C 1.838 178.772 176.870 0.108 0.000 1.195 116 L CA -0.202 54.722 54.840 0.141 0.000 1.003 116 L CB 0.178 42.330 42.059 0.155 0.000 1.328 116 L HN -0.009 nan 8.230 nan 0.000 0.540 117 R N 0.708 121.266 120.500 0.096 0.000 2.127 117 R HA -0.152 4.189 4.340 0.001 0.000 0.238 117 R C 0.866 177.217 176.300 0.085 0.000 1.134 117 R CA 1.519 57.670 56.100 0.086 0.000 0.975 117 R CB 0.204 30.547 30.300 0.073 0.000 0.865 117 R HN 0.303 nan 8.270 nan 0.000 0.447 118 D N -0.160 120.287 120.400 0.078 0.000 2.340 118 D HA 0.115 4.756 4.640 0.001 0.000 0.217 118 D C -0.449 175.897 176.300 0.077 0.000 1.081 118 D CA 0.222 54.265 54.000 0.071 0.000 0.842 118 D CB 0.701 41.535 40.800 0.055 0.000 0.934 118 D HN 0.256 nan 8.370 nan 0.000 0.511 119 A N 1.151 124.024 122.820 0.088 0.000 2.409 119 A HA 0.399 4.720 4.320 0.001 0.000 0.262 119 A C 0.753 178.402 177.584 0.108 0.000 1.113 119 A CA -0.546 51.544 52.037 0.090 0.000 0.790 119 A CB 0.555 19.605 19.000 0.084 0.000 1.046 119 A HN 0.058 nan 8.150 nan 0.000 0.496 120 V N 1.353 121.334 119.914 0.111 0.000 3.003 120 V HA 0.612 4.733 4.120 0.001 0.000 0.305 120 V C -0.053 176.176 176.094 0.225 0.000 1.078 120 V CA -0.661 61.749 62.300 0.183 0.000 1.083 120 V CB 0.967 32.866 31.823 0.126 0.000 1.039 120 V HN 0.916 nan 8.190 nan 0.000 0.481 121 L N 4.444 125.861 121.223 0.323 0.000 2.325 121 L HA 0.688 5.029 4.340 0.001 0.000 0.281 121 L C -0.778 176.231 176.870 0.233 0.000 1.004 121 L CA -0.566 54.409 54.840 0.224 0.000 0.823 121 L CB 1.243 43.400 42.059 0.163 0.000 1.236 121 L HN 0.875 nan 8.230 nan 0.000 0.415 122 L N 6.557 127.848 121.223 0.114 0.000 2.287 122 L HA 0.624 4.965 4.340 0.001 0.000 0.287 122 L C -1.076 175.697 176.870 -0.162 0.000 1.022 122 L CA -0.188 54.612 54.840 -0.066 0.000 0.814 122 L CB 1.615 43.594 42.059 -0.132 0.000 1.217 122 L HN 0.415 nan 8.230 nan 0.000 0.420 123 V N 6.081 125.913 119.914 -0.136 0.000 2.370 123 V HA 0.360 4.481 4.120 0.001 0.000 0.279 123 V C -0.417 175.633 176.094 -0.073 0.000 1.029 123 V CA -0.297 61.974 62.300 -0.049 0.000 0.870 123 V CB 0.981 32.802 31.823 -0.004 0.000 0.984 123 V HN 0.492 nan 8.190 nan 0.000 0.451 124 F N 3.502 123.472 119.950 0.035 0.000 2.390 124 F HA 0.553 5.081 4.527 0.001 0.000 0.361 124 F C 0.803 176.599 175.800 -0.007 0.000 1.124 124 F CA -0.988 57.012 58.000 0.000 0.000 1.149 124 F CB 1.141 40.128 39.000 -0.021 0.000 1.160 124 F HN 0.529 nan 8.300 nan 0.000 0.501 125 A N 4.095 127.017 122.820 0.171 0.000 2.807 125 A HA 0.302 4.623 4.320 0.001 0.000 0.307 125 A C 0.268 177.884 177.584 0.054 0.000 1.532 125 A CA -0.408 51.677 52.037 0.080 0.000 1.215 125 A CB -0.687 18.331 19.000 0.030 0.000 1.127 125 A HN 0.663 nan 8.150 nan 0.000 0.543 126 N N 1.249 119.971 118.700 0.037 0.000 2.434 126 N HA 0.286 5.027 4.740 0.001 0.000 0.266 126 N C 0.083 175.583 175.510 -0.017 0.000 1.223 126 N CA -0.087 52.958 53.050 -0.009 0.000 0.972 126 N CB 0.309 38.775 38.487 -0.034 0.000 1.207 126 N HN 0.496 nan 8.380 nan 0.000 0.525 127 K N -0.112 120.270 120.400 -0.030 0.000 3.192 127 K HA -0.179 4.142 4.320 0.001 0.000 0.278 127 K C 0.007 176.597 176.600 -0.017 0.000 1.164 127 K CA 0.207 56.480 56.287 -0.025 0.000 0.816 127 K CB -1.232 31.254 32.500 -0.023 0.000 1.256 127 K HN 0.609 nan 8.250 nan 0.000 0.497 128 Q N 0.878 120.669 119.800 -0.015 0.000 2.437 128 Q HA -0.142 4.199 4.340 0.001 0.000 0.210 128 Q C 1.648 177.643 176.000 -0.008 0.000 0.972 128 Q CA 1.807 57.605 55.803 -0.009 0.000 0.903 128 Q CB -0.047 28.688 28.738 -0.005 0.000 0.967 128 Q HN 0.656 nan 8.270 nan 0.000 0.486 129 D N -0.373 120.021 120.400 -0.011 0.000 2.269 129 D HA -0.119 4.522 4.640 0.001 0.000 0.208 129 D C 0.625 176.920 176.300 -0.009 0.000 0.963 129 D CA 0.159 54.153 54.000 -0.009 0.000 0.864 129 D CB -0.102 40.691 40.800 -0.012 0.000 0.936 129 D HN 0.195 nan 8.370 nan 0.000 0.505 130 L N 1.972 123.189 121.223 -0.010 0.000 2.416 130 L HA 0.112 4.452 4.340 0.001 0.000 0.272 130 L C -0.938 175.928 176.870 -0.007 0.000 1.161 130 L CA -1.484 53.350 54.840 -0.009 0.000 0.845 130 L CB 0.827 42.879 42.059 -0.011 0.000 1.119 130 L HN -0.153 nan 8.230 nan 0.000 0.464 131 P HA -0.156 nan 4.420 nan 0.000 0.218 131 P C 0.668 177.965 177.300 -0.005 0.000 1.149 131 P CA 1.241 64.338 63.100 -0.005 0.000 0.817 131 P CB 0.210 31.907 31.700 -0.005 0.000 0.785 132 N N -0.500 118.196 118.700 -0.006 0.000 2.276 132 N HA 0.201 4.941 4.740 0.001 0.000 0.212 132 N C -0.101 175.405 175.510 -0.007 0.000 1.127 132 N CA -0.308 52.739 53.050 -0.006 0.000 0.834 132 N CB -0.420 38.063 38.487 -0.006 0.000 1.014 132 N HN -0.027 nan 8.380 nan 0.000 0.491 133 A N 0.620 123.436 122.820 -0.007 0.000 2.511 133 A HA 0.157 4.478 4.320 0.001 0.000 0.242 133 A C 0.528 178.107 177.584 -0.008 0.000 1.069 133 A CA -0.088 51.945 52.037 -0.007 0.000 0.763 133 A CB -0.089 18.906 19.000 -0.007 0.000 1.001 133 A HN 0.413 nan 8.150 nan 0.000 0.498 134 M N 2.862 122.457 119.600 -0.009 0.000 2.248 134 M HA 0.019 4.500 4.480 0.001 0.000 0.345 134 M C 0.796 177.089 176.300 -0.012 0.000 1.243 134 M CA -0.091 55.202 55.300 -0.011 0.000 1.090 134 M CB 0.061 32.652 32.600 -0.015 0.000 1.683 134 M HN 0.930 nan 8.290 nan 0.000 0.450 135 N N 2.620 121.312 118.700 -0.012 0.000 2.347 135 N HA 0.307 5.048 4.740 0.001 0.000 0.253 135 N C 0.643 176.140 175.510 -0.021 0.000 1.274 135 N CA 0.000 53.042 53.050 -0.013 0.000 0.941 135 N CB 0.276 38.758 38.487 -0.009 0.000 1.200 135 N HN 0.657 nan 8.380 nan 0.000 0.514 136 A N -0.167 122.639 122.820 -0.024 0.000 1.908 136 A HA -0.069 4.252 4.320 0.001 0.000 0.218 136 A C 2.188 179.747 177.584 -0.043 0.000 1.181 136 A CA 2.321 54.334 52.037 -0.040 0.000 0.627 136 A CB -1.615 17.355 19.000 -0.050 0.000 0.818 136 A HN 0.887 nan 8.150 nan 0.000 0.445 137 A N -0.530 122.275 122.820 -0.024 0.000 1.902 137 A HA -0.176 4.145 4.320 0.001 0.000 0.217 137 A C 2.035 179.601 177.584 -0.029 0.000 1.181 137 A CA 1.837 53.867 52.037 -0.012 0.000 0.623 137 A CB -0.518 18.488 19.000 0.010 0.000 0.818 137 A HN 0.679 nan 8.150 nan 0.000 0.443 138 E N -0.397 119.786 120.200 -0.028 0.000 2.072 138 E HA -0.148 4.203 4.350 0.001 0.000 0.191 138 E C 1.798 178.364 176.600 -0.056 0.000 0.985 138 E CA 1.132 57.512 56.400 -0.033 0.000 0.801 138 E CB -0.104 29.582 29.700 -0.023 0.000 0.750 138 E HN 0.498 nan 8.360 nan 0.000 0.452 139 I N 1.140 121.674 120.570 -0.060 0.000 2.315 139 I HA -0.196 3.975 4.170 0.001 0.000 0.248 139 I C 2.270 178.304 176.117 -0.139 0.000 1.117 139 I CA 1.250 62.504 61.300 -0.078 0.000 1.404 139 I CB -1.363 36.605 38.000 -0.054 0.000 1.071 139 I HN 0.196 nan 8.210 nan 0.000 0.419 140 T N 0.478 114.935 114.554 -0.161 0.000 2.720 140 T HA -0.219 4.132 4.350 0.001 0.000 0.268 140 T C 1.640 176.152 174.700 -0.313 0.000 1.037 140 T CA 1.922 63.849 62.100 -0.287 0.000 1.144 140 T CB -0.283 68.430 68.868 -0.258 0.000 0.864 140 T HN 0.328 nan 8.240 nan 0.000 0.444 141 D N 0.979 121.270 120.400 -0.180 0.000 2.084 141 D HA -0.084 4.557 4.640 0.001 0.000 0.196 141 D C 2.115 178.338 176.300 -0.128 0.000 0.985 141 D CA 1.113 55.041 54.000 -0.121 0.000 0.826 141 D CB -0.040 40.731 40.800 -0.049 0.000 0.978 141 D HN 0.119 nan 8.370 nan 0.000 0.456 142 K N -0.185 120.147 120.400 -0.113 0.000 2.296 142 K HA 0.050 4.371 4.320 0.001 0.000 0.200 142 K C 1.918 178.441 176.600 -0.128 0.000 1.048 142 K CA 0.221 56.451 56.287 -0.096 0.000 0.966 142 K CB 0.130 32.591 32.500 -0.065 0.000 0.754 142 K HN 0.338 nan 8.250 nan 0.000 0.466 143 L N 0.001 121.116 121.223 -0.181 0.000 2.592 143 L HA 0.107 4.447 4.340 0.001 0.000 0.227 143 L C 0.829 177.521 176.870 -0.297 0.000 1.127 143 L CA 0.222 54.919 54.840 -0.239 0.000 0.884 143 L CB -0.174 41.720 42.059 -0.276 0.000 1.065 143 L HN 0.294 nan 8.230 nan 0.000 0.457 144 G N 0.501 109.136 108.800 -0.275 0.000 2.198 144 G HA2 -0.290 3.671 3.960 0.001 0.000 0.260 144 G HA3 -0.290 3.671 3.960 0.001 0.000 0.260 144 G C 0.809 175.476 174.900 -0.388 0.000 1.025 144 G CA 0.363 45.304 45.100 -0.264 0.000 0.769 144 G HN 0.348 nan 8.290 nan 0.000 0.507 145 L N -0.912 119.948 121.223 -0.606 0.000 2.141 145 L HA -0.027 4.314 4.340 0.001 0.000 0.209 145 L C 2.503 178.900 176.870 -0.787 0.000 1.094 145 L CA 1.147 55.367 54.840 -1.032 0.000 0.763 145 L CB -0.435 40.631 42.059 -1.655 0.000 0.908 145 L HN 0.267 nan 8.230 nan 0.000 0.437 146 H N -0.594 118.289 119.070 -0.312 0.000 2.521 146 H HA -0.022 4.535 4.556 0.001 0.000 0.286 146 H C 2.397 177.697 175.328 -0.048 0.000 1.034 146 H CA 0.743 56.769 56.048 -0.037 0.000 1.278 146 H CB 0.003 29.772 29.762 0.012 0.000 1.386 146 H HN 0.237 nan 8.280 nan 0.000 0.567 147 S N 0.178 115.860 115.700 -0.030 0.000 2.489 147 S HA 0.061 4.532 4.470 0.001 0.000 0.228 147 S C 0.997 175.557 174.600 -0.068 0.000 0.995 147 S CA -0.070 58.101 58.200 -0.049 0.000 0.934 147 S CB 0.065 63.215 63.200 -0.083 0.000 0.771 147 S HN 0.203 nan 8.310 nan 0.000 0.522 148 L N 2.026 123.193 121.223 -0.093 0.000 2.410 148 L HA 0.221 4.562 4.340 0.001 0.000 0.273 148 L C 1.610 178.487 176.870 0.012 0.000 1.152 148 L CA -0.332 54.468 54.840 -0.067 0.000 0.855 148 L CB 0.412 42.405 42.059 -0.110 0.000 1.129 148 L HN 0.057 nan 8.230 nan 0.000 0.463 149 R N 1.063 121.488 120.500 -0.126 0.000 2.121 149 R HA 0.097 4.438 4.340 0.001 0.000 0.206 149 R C 0.612 176.848 176.300 -0.106 0.000 1.094 149 R CA 0.858 56.818 56.100 -0.233 0.000 1.055 149 R CB 0.135 30.052 30.300 -0.639 0.000 0.964 149 R HN 0.694 nan 8.270 nan 0.000 0.473 150 H N -0.537 118.591 119.070 0.096 0.000 2.481 150 H HA 0.341 4.898 4.556 0.001 0.000 0.273 150 H C -0.501 174.893 175.328 0.110 0.000 1.145 150 H CA -0.372 55.728 56.048 0.088 0.000 0.964 150 H CB 0.674 30.473 29.762 0.062 0.000 1.722 150 H HN -0.269 nan 8.280 nan 0.000 0.573 151 R N 1.237 121.876 120.500 0.232 0.000 2.532 151 R HA 0.262 4.603 4.340 0.001 0.000 0.297 151 R C -1.383 175.110 176.300 0.322 0.000 0.984 151 R CA -0.785 55.464 56.100 0.249 0.000 0.884 151 R CB 0.418 30.849 30.300 0.219 0.000 1.182 151 R HN 0.110 nan 8.270 nan 0.000 0.442 152 N N 4.772 123.633 118.700 0.268 0.000 2.470 152 N HA 0.253 4.994 4.740 0.001 0.000 0.268 152 N C -1.005 174.779 175.510 0.457 0.000 1.136 152 N CA 0.101 53.319 53.050 0.280 0.000 0.961 152 N CB 0.474 39.094 38.487 0.222 0.000 1.067 152 N HN 0.506 nan 8.380 nan 0.000 0.468 153 W N 2.191 123.655 121.300 0.273 0.000 3.083 153 W HA 0.571 5.231 4.660 0.001 0.000 0.333 153 W C -1.943 174.469 176.519 -0.178 0.000 1.217 153 W CA -0.935 56.458 57.345 0.081 0.000 1.170 153 W CB 0.625 30.074 29.460 -0.018 0.000 1.437 153 W HN 0.369 nan 8.180 nan 0.000 0.557 154 Y N 2.388 122.439 120.300 -0.415 0.000 2.482 154 Y HA 0.583 5.134 4.550 0.001 0.000 0.334 154 Y C -1.557 174.155 175.900 -0.314 0.000 1.091 154 Y CA -1.429 56.181 58.100 -0.816 0.000 1.027 154 Y CB 1.968 39.126 38.460 -2.169 0.000 1.306 154 Y HN 0.512 nan 8.280 nan 0.000 0.446 155 I N 5.673 125.918 120.570 -0.542 0.000 2.339 155 I HA 0.397 4.567 4.170 0.001 0.000 0.290 155 I C -1.337 174.470 176.117 -0.516 0.000 0.994 155 I CA -0.583 60.513 61.300 -0.340 0.000 1.191 155 I CB 1.035 38.951 38.000 -0.140 0.000 1.343 155 I HN 0.731 nan 8.210 nan 0.000 0.458 156 Q N 6.793 126.492 119.800 -0.168 0.000 2.368 156 Q HA 0.583 4.924 4.340 0.001 0.000 0.263 156 Q C -0.888 175.185 176.000 0.121 0.000 1.009 156 Q CA -0.521 55.308 55.803 0.043 0.000 0.818 156 Q CB 1.768 30.686 28.738 0.301 0.000 1.239 156 Q HN 0.733 nan 8.270 nan 0.000 0.464 157 A N 3.547 126.398 122.820 0.052 0.000 2.477 157 A HA 0.559 4.880 4.320 0.001 0.000 0.246 157 A C -0.001 177.623 177.584 0.067 0.000 1.078 157 A CA 0.559 52.626 52.037 0.050 0.000 0.770 157 A CB -0.025 18.984 19.000 0.016 0.000 1.011 157 A HN 0.861 nan 8.150 nan 0.000 0.494 158 T N -1.475 113.097 114.554 0.030 0.000 2.883 158 T HA 0.518 4.869 4.350 0.001 0.000 0.301 158 T C -0.864 173.804 174.700 -0.053 0.000 1.158 158 T CA -0.594 61.483 62.100 -0.038 0.000 1.007 158 T CB 1.255 70.022 68.868 -0.168 0.000 1.186 158 T HN 1.417 nan 8.240 nan 0.000 0.499 159 C N 2.169 121.425 119.300 -0.073 0.000 2.356 159 C HA 0.813 5.274 4.460 0.001 0.000 0.324 159 C C 1.656 176.589 174.990 -0.096 0.000 1.167 159 C CA 0.103 59.082 59.018 -0.066 0.000 1.420 159 C CB -0.626 27.093 27.740 -0.036 0.000 2.036 159 C HN 1.175 nan 8.230 nan 0.000 0.435 160 A N 3.615 126.366 122.820 -0.115 0.000 2.015 160 A HA -0.042 4.279 4.320 0.001 0.000 0.219 160 A C 2.111 179.652 177.584 -0.072 0.000 1.163 160 A CA 2.239 54.198 52.037 -0.131 0.000 0.646 160 A CB -0.634 18.284 19.000 -0.137 0.000 0.806 160 A HN 1.150 nan 8.150 nan 0.000 0.448 161 T N -1.752 112.773 114.554 -0.049 0.000 2.951 161 T HA -0.112 4.238 4.350 0.001 0.000 0.268 161 T C 1.940 176.633 174.700 -0.011 0.000 1.073 161 T CA 1.742 63.828 62.100 -0.023 0.000 1.134 161 T CB -0.520 68.334 68.868 -0.022 0.000 0.884 161 T HN 0.651 nan 8.240 nan 0.000 0.479 162 S N 0.448 116.136 115.700 -0.019 0.000 2.486 162 S HA 0.447 4.917 4.470 0.001 0.000 0.220 162 S C 2.078 176.674 174.600 -0.007 0.000 1.011 162 S CA 0.583 58.780 58.200 -0.005 0.000 0.921 162 S CB -0.453 62.745 63.200 -0.003 0.000 0.785 162 S HN 1.164 nan 8.310 nan 0.000 0.517 163 G N 0.995 109.770 108.800 -0.042 0.000 2.195 163 G HA2 -0.195 3.766 3.960 0.001 0.000 0.246 163 G HA3 -0.195 3.766 3.960 0.001 0.000 0.246 163 G C -0.469 174.393 174.900 -0.062 0.000 0.984 163 G CA 0.042 45.101 45.100 -0.069 0.000 0.633 163 G HN 0.544 nan 8.290 nan 0.000 0.525 164 D N 0.471 120.853 120.400 -0.031 0.000 2.458 164 D HA 0.453 5.093 4.640 0.001 0.000 0.243 164 D C 1.446 177.731 176.300 -0.026 0.000 1.146 164 D CA 1.876 55.875 54.000 -0.002 0.000 0.877 164 D CB 0.634 41.441 40.800 0.011 0.000 1.176 164 D HN 1.252 nan 8.370 nan 0.000 0.461 165 G N 1.594 110.411 108.800 0.029 0.000 2.268 165 G HA2 -0.315 3.646 3.960 0.001 0.000 0.240 165 G HA3 -0.315 3.646 3.960 0.001 0.000 0.240 165 G C 1.251 176.193 174.900 0.070 0.000 1.010 165 G CA 0.352 45.493 45.100 0.068 0.000 0.618 165 G HN 0.479 nan 8.290 nan 0.000 0.516 166 L N -0.857 120.292 121.223 -0.122 0.000 1.994 166 L HA -0.017 4.324 4.340 0.001 0.000 0.208 166 L C 2.580 179.440 176.870 -0.017 0.000 1.071 166 L CA 1.916 56.596 54.840 -0.266 0.000 0.745 166 L CB -0.616 41.122 42.059 -0.536 0.000 0.892 166 L HN 0.300 nan 8.230 nan 0.000 0.431 167 Y N 0.308 120.709 120.300 0.168 0.000 2.373 167 Y HA -0.170 4.380 4.550 0.001 0.000 0.293 167 Y C 2.516 178.553 175.900 0.229 0.000 1.129 167 Y CA 0.736 58.972 58.100 0.228 0.000 1.226 167 Y CB -0.420 38.158 38.460 0.196 0.000 1.000 167 Y HN 0.178 nan 8.280 nan 0.000 0.549 168 E N -0.403 119.992 120.200 0.325 0.000 2.077 168 E HA -0.129 4.221 4.350 0.001 0.000 0.193 168 E C 2.558 179.329 176.600 0.284 0.000 0.989 168 E CA 1.306 57.867 56.400 0.269 0.000 0.800 168 E CB -0.740 29.101 29.700 0.235 0.000 0.746 168 E HN 0.451 nan 8.360 nan 0.000 0.452 169 G N 0.452 109.470 108.800 0.365 0.000 2.402 169 G HA2 -0.199 3.761 3.960 0.001 0.000 0.216 169 G HA3 -0.199 3.761 3.960 0.001 0.000 0.216 169 G C 1.500 176.543 174.900 0.240 0.000 1.162 169 G CA 0.469 45.769 45.100 0.334 0.000 0.777 169 G HN 0.150 nan 8.290 nan 0.000 0.539 170 L N 0.367 121.757 121.223 0.277 0.000 2.141 170 L HA -0.044 4.297 4.340 0.001 0.000 0.209 170 L C 2.457 179.456 176.870 0.214 0.000 1.094 170 L CA 1.309 56.268 54.840 0.198 0.000 0.763 170 L CB -0.335 41.955 42.059 0.384 0.000 0.908 170 L HN 0.223 nan 8.230 nan 0.000 0.437 171 D N -0.496 120.028 120.400 0.207 0.000 2.117 171 D HA -0.270 4.371 4.640 0.001 0.000 0.197 171 D C 1.974 178.299 176.300 0.042 0.000 0.987 171 D CA 1.162 55.214 54.000 0.087 0.000 0.829 171 D CB -0.104 40.757 40.800 0.103 0.000 0.961 171 D HN 0.322 nan 8.370 nan 0.000 0.460 172 W N 0.386 121.595 121.300 -0.151 0.000 2.355 172 W HA -0.143 4.518 4.660 0.001 0.000 0.309 172 W C 1.920 178.331 176.519 -0.179 0.000 1.206 172 W CA 0.976 58.145 57.345 -0.293 0.000 1.284 172 W CB -0.616 28.444 29.460 -0.667 0.000 1.145 172 W HN 0.109 nan 8.180 nan 0.000 0.502 173 L N 0.882 122.096 121.223 -0.015 0.000 2.079 173 L HA -0.211 4.129 4.340 0.001 0.000 0.210 173 L C 2.464 179.283 176.870 -0.085 0.000 1.081 173 L CA 2.602 57.332 54.840 -0.182 0.000 0.752 173 L CB -1.149 40.802 42.059 -0.180 0.000 0.896 173 L HN -0.064 nan 8.230 nan 0.000 0.433 174 S N -0.003 115.761 115.700 0.106 0.000 2.356 174 S HA -0.133 4.338 4.470 0.001 0.000 0.223 174 S C 1.606 176.116 174.600 -0.149 0.000 1.032 174 S CA 1.346 59.579 58.200 0.054 0.000 1.005 174 S CB -0.539 62.611 63.200 -0.084 0.000 0.867 174 S HN 0.526 nan 8.310 nan 0.000 0.449 175 N N 1.174 119.725 118.700 -0.248 0.000 2.573 175 N HA -0.006 4.735 4.740 0.001 0.000 0.187 175 N C 1.267 176.518 175.510 -0.431 0.000 1.107 175 N CA 0.544 53.412 53.050 -0.303 0.000 0.918 175 N CB -0.102 38.216 38.487 -0.281 0.000 0.966 175 N HN 0.416 nan 8.380 nan 0.000 0.448 176 Q N -0.423 119.039 119.800 -0.563 0.000 2.378 176 Q HA 0.293 4.634 4.340 0.001 0.000 0.216 176 Q C 0.709 176.548 176.000 -0.268 0.000 0.892 176 Q CA 0.239 55.729 55.803 -0.521 0.000 0.931 176 Q CB 1.058 29.298 28.738 -0.830 0.000 1.086 176 Q HN 0.306 nan 8.270 nan 0.000 0.528 177 L N 0.000 121.113 121.223 -0.183 0.000 2.949 177 L HA 0.000 4.341 4.340 0.001 0.000 0.249 177 L CA 0.000 54.796 54.840 -0.073 0.000 0.813 177 L CB 0.000 42.078 42.059 0.032 0.000 0.961 177 L HN 0.000 nan 8.230 nan 0.000 0.502