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 1jre_1_C DATA FIRST_RESID 13 DATA SEQUENCE NLLYTRNDVS DSEKKATVEL LNRQVIQFID LSLITKQAHW NMRGANFIAV DATA SEQUENCE HEMLDGFRTA LICHLATMAE RAVQLGGVAL GTTQVINSKT PLKSYPLDIH DATA SEQUENCE NVQDHLKELA DRYAIVANDV RKAIGEAKDD DTADILTAAS RDLDKFLWFI DATA SEQUENCE ESNIE 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 13 N HA 0.000 nan 4.740 nan 0.000 0.220 13 N C 0.000 175.521 175.510 0.018 0.000 1.280 13 N CA 0.000 53.058 53.050 0.013 0.000 0.885 13 N CB 0.000 38.493 38.487 0.009 0.000 1.341 14 L N 3.453 124.685 121.223 0.015 0.000 3.897 14 L HA -0.186 4.154 4.340 0.001 0.000 0.455 14 L C -0.107 176.783 176.870 0.034 0.000 0.962 14 L CA 0.234 55.084 54.840 0.018 0.000 0.710 14 L CB -0.689 41.381 42.059 0.018 0.000 1.129 14 L HN 0.334 nan 8.230 nan 0.000 0.849 15 L N 3.660 124.899 121.223 0.027 0.000 2.473 15 L HA 0.076 4.416 4.340 0.001 0.000 0.268 15 L C 0.290 177.201 176.870 0.069 0.000 1.215 15 L CA 0.142 55.011 54.840 0.048 0.000 0.823 15 L CB 0.087 42.161 42.059 0.024 0.000 1.099 15 L HN 0.389 nan 8.230 nan 0.000 0.483 16 Y N 1.190 121.488 120.300 -0.003 0.000 2.425 16 Y HA 0.316 4.866 4.550 0.001 0.000 0.331 16 Y C 0.295 176.193 175.900 -0.004 0.000 1.157 16 Y CA 0.078 58.176 58.100 -0.004 0.000 1.372 16 Y CB 0.930 39.389 38.460 -0.003 0.000 1.253 16 Y HN 0.610 nan 8.280 nan 0.000 0.536 17 T N 6.031 119.948 114.554 -1.061 0.000 3.047 17 T HA 0.312 4.662 4.350 0.001 0.000 0.340 17 T C 0.093 174.310 174.700 -0.805 0.000 1.421 17 T CA -0.822 60.771 62.100 -0.845 0.000 1.090 17 T CB 0.917 69.580 68.868 -0.342 0.000 1.292 17 T HN 0.799 nan 8.240 nan 0.000 0.480 18 R N 1.971 122.147 120.500 -0.541 0.000 2.339 18 R HA 0.093 4.433 4.340 0.001 0.000 0.199 18 R C 0.863 177.081 176.300 -0.137 0.000 1.018 18 R CA -0.104 55.857 56.100 -0.231 0.000 1.036 18 R CB -0.102 30.139 30.300 -0.099 0.000 0.899 18 R HN 0.382 nan 8.270 nan 0.000 0.473 19 N N 1.713 120.315 118.700 -0.163 0.000 2.452 19 N HA -0.093 4.647 4.740 0.001 0.000 0.266 19 N C 0.067 175.540 175.510 -0.063 0.000 1.209 19 N CA 0.408 53.400 53.050 -0.096 0.000 0.929 19 N CB 1.058 39.488 38.487 -0.096 0.000 1.063 19 N HN -0.008 nan 8.380 nan 0.000 0.472 20 D N 1.984 122.361 120.400 -0.039 0.000 2.311 20 D HA -0.069 4.571 4.640 0.001 0.000 0.212 20 D C 0.234 176.524 176.300 -0.016 0.000 0.972 20 D CA 0.558 54.546 54.000 -0.020 0.000 0.887 20 D CB 0.301 41.092 40.800 -0.015 0.000 0.915 20 D HN 0.274 nan 8.370 nan 0.000 0.497 21 V N 1.248 121.149 119.914 -0.023 0.000 2.673 21 V HA -0.029 4.092 4.120 0.001 0.000 0.303 21 V C 0.781 176.868 176.094 -0.012 0.000 1.046 21 V CA -0.282 62.007 62.300 -0.018 0.000 1.126 21 V CB 0.898 32.707 31.823 -0.023 0.000 0.934 21 V HN 0.257 nan 8.190 nan 0.000 0.487 22 S N 2.505 118.201 115.700 -0.007 0.000 2.560 22 S HA 0.023 4.493 4.470 0.001 0.000 0.284 22 S C 0.717 175.317 174.600 -0.000 0.000 1.327 22 S CA -0.308 57.891 58.200 -0.001 0.000 1.055 22 S CB 0.517 63.716 63.200 -0.001 0.000 0.868 22 S HN 0.739 nan 8.310 nan 0.000 0.506 23 D N 2.294 122.698 120.400 0.006 0.000 2.203 23 D HA -0.133 4.508 4.640 0.001 0.000 0.199 23 D C 1.970 178.271 176.300 0.002 0.000 0.997 23 D CA 1.708 55.712 54.000 0.007 0.000 0.863 23 D CB -0.339 40.470 40.800 0.014 0.000 0.928 23 D HN 0.600 nan 8.370 nan 0.000 0.458 24 S N 0.055 115.756 115.700 0.002 0.000 2.344 24 S HA -0.258 4.213 4.470 0.001 0.000 0.217 24 S C 1.963 176.561 174.600 -0.004 0.000 1.033 24 S CA 1.616 59.815 58.200 -0.001 0.000 1.017 24 S CB -0.259 62.940 63.200 -0.001 0.000 0.941 24 S HN 0.139 nan 8.310 nan 0.000 0.430 25 E N 0.977 121.173 120.200 -0.006 0.000 2.085 25 E HA -0.121 4.229 4.350 0.001 0.000 0.194 25 E C 2.060 178.652 176.600 -0.012 0.000 0.994 25 E CA 1.526 57.920 56.400 -0.009 0.000 0.801 25 E CB -0.215 29.479 29.700 -0.011 0.000 0.743 25 E HN 0.572 nan 8.360 nan 0.000 0.453 26 K N 0.235 120.628 120.400 -0.012 0.000 1.978 26 K HA -0.182 4.138 4.320 0.001 0.000 0.214 26 K C 2.260 178.853 176.600 -0.013 0.000 1.049 26 K CA 1.898 58.176 56.287 -0.015 0.000 0.939 26 K CB -0.212 32.280 32.500 -0.014 0.000 0.721 26 K HN 0.039 nan 8.250 nan 0.000 0.441 27 K N 0.435 120.830 120.400 -0.008 0.000 2.074 27 K HA -0.174 4.146 4.320 0.001 0.000 0.209 27 K C 2.249 178.844 176.600 -0.008 0.000 1.048 27 K CA 1.385 57.668 56.287 -0.006 0.000 0.926 27 K CB -0.223 32.276 32.500 -0.002 0.000 0.713 27 K HN 0.190 nan 8.250 nan 0.000 0.444 28 A N 0.976 123.791 122.820 -0.008 0.000 1.877 28 A HA -0.173 4.148 4.320 0.001 0.000 0.216 28 A C 2.280 179.856 177.584 -0.013 0.000 1.186 28 A CA 2.151 54.182 52.037 -0.009 0.000 0.620 28 A CB -1.016 17.978 19.000 -0.009 0.000 0.822 28 A HN 0.268 nan 8.150 nan 0.000 0.443 29 T N -0.191 114.353 114.554 -0.016 0.000 2.708 29 T HA -0.118 4.232 4.350 0.001 0.000 0.266 29 T C 1.875 176.561 174.700 -0.023 0.000 1.037 29 T CA 1.575 63.662 62.100 -0.022 0.000 1.146 29 T CB -0.536 68.317 68.868 -0.025 0.000 0.865 29 T HN 0.147 nan 8.240 nan 0.000 0.435 30 V N 1.754 121.656 119.914 -0.020 0.000 2.453 30 V HA -0.172 3.948 4.120 0.001 0.000 0.252 30 V C 2.658 178.742 176.094 -0.017 0.000 1.068 30 V CA 1.676 63.964 62.300 -0.020 0.000 1.070 30 V CB -0.537 31.277 31.823 -0.016 0.000 0.664 30 V HN 0.470 nan 8.190 nan 0.000 0.461 31 E N 0.096 120.288 120.200 -0.013 0.000 2.051 31 E HA -0.169 4.182 4.350 0.001 0.000 0.189 31 E C 2.172 178.766 176.600 -0.011 0.000 0.979 31 E CA 1.124 57.518 56.400 -0.009 0.000 0.803 31 E CB -0.166 29.531 29.700 -0.006 0.000 0.761 31 E HN 0.469 nan 8.360 nan 0.000 0.451 32 L N 0.957 122.171 121.223 -0.014 0.000 2.042 32 L HA -0.176 4.165 4.340 0.001 0.000 0.210 32 L C 2.267 179.123 176.870 -0.023 0.000 1.076 32 L CA 1.354 56.185 54.840 -0.016 0.000 0.749 32 L CB -0.773 41.274 42.059 -0.019 0.000 0.893 32 L HN 0.121 nan 8.230 nan 0.000 0.432 33 L N 0.062 121.264 121.223 -0.034 0.000 2.005 33 L HA -0.168 4.172 4.340 0.001 0.000 0.207 33 L C 2.423 179.267 176.870 -0.044 0.000 1.072 33 L CA 1.580 56.388 54.840 -0.053 0.000 0.744 33 L CB -1.469 40.556 42.059 -0.056 0.000 0.895 33 L HN 0.388 nan 8.230 nan 0.000 0.433 34 N N -0.562 118.122 118.700 -0.026 0.000 2.272 34 N HA -0.186 4.555 4.740 0.001 0.000 0.185 34 N C 1.971 177.482 175.510 0.001 0.000 1.014 34 N CA 0.823 53.864 53.050 -0.014 0.000 0.870 34 N CB -0.067 38.416 38.487 -0.007 0.000 0.975 34 N HN 0.342 nan 8.380 nan 0.000 0.433 35 R N 0.725 121.227 120.500 0.004 0.000 2.070 35 R HA -0.071 4.270 4.340 0.001 0.000 0.233 35 R C 2.119 178.447 176.300 0.046 0.000 1.137 35 R CA 1.151 57.264 56.100 0.020 0.000 0.945 35 R CB -0.013 30.296 30.300 0.016 0.000 0.845 35 R HN 0.258 nan 8.270 nan 0.000 0.430 36 Q N 0.073 119.896 119.800 0.039 0.000 2.084 36 Q HA -0.117 4.224 4.340 0.001 0.000 0.202 36 Q C 2.304 178.372 176.000 0.113 0.000 0.978 36 Q CA 1.252 57.114 55.803 0.097 0.000 0.844 36 Q CB -0.472 28.236 28.738 -0.050 0.000 0.898 36 Q HN 0.206 nan 8.270 nan 0.000 0.426 37 V N 1.569 121.479 119.914 -0.006 0.000 2.282 37 V HA -0.275 3.845 4.120 0.001 0.000 0.249 37 V C 2.369 178.513 176.094 0.083 0.000 1.057 37 V CA 1.708 64.010 62.300 0.004 0.000 1.032 37 V CB -0.599 31.211 31.823 -0.021 0.000 0.645 37 V HN 0.284 nan 8.190 nan 0.000 0.447 38 I N -0.663 119.948 120.570 0.069 0.000 2.252 38 I HA -0.287 3.883 4.170 0.001 0.000 0.245 38 I C 2.636 178.800 176.117 0.079 0.000 1.102 38 I CA 1.738 63.075 61.300 0.062 0.000 1.385 38 I CB -0.359 37.665 38.000 0.041 0.000 1.064 38 I HN 0.389 nan 8.210 nan 0.000 0.414 39 Q N 0.528 120.394 119.800 0.111 0.000 2.079 39 Q HA -0.198 4.143 4.340 0.001 0.000 0.200 39 Q C 2.192 178.221 176.000 0.048 0.000 0.974 39 Q CA 1.805 57.654 55.803 0.076 0.000 0.840 39 Q CB 0.019 28.816 28.738 0.099 0.000 0.898 39 Q HN 0.336 nan 8.270 nan 0.000 0.430 40 F N 0.289 120.204 119.950 -0.058 0.000 2.128 40 F HA -0.107 4.420 4.527 0.000 0.000 0.295 40 F C 2.051 177.821 175.800 -0.051 0.000 1.100 40 F CA 0.834 58.796 58.000 -0.063 0.000 1.260 40 F CB -0.284 38.697 39.000 -0.031 0.000 1.009 40 F HN 0.069 nan 8.300 nan 0.000 0.476 41 I N -0.011 120.656 120.570 0.162 0.000 2.118 41 I HA -0.350 3.821 4.170 0.001 0.000 0.241 41 I C 2.227 178.358 176.117 0.024 0.000 1.070 41 I CA 2.036 63.383 61.300 0.078 0.000 1.327 41 I CB -0.492 37.545 38.000 0.062 0.000 1.034 41 I HN 0.104 nan 8.210 nan 0.000 0.405 42 D N 0.795 121.202 120.400 0.012 0.000 2.117 42 D HA -0.190 4.451 4.640 0.001 0.000 0.197 42 D C 2.193 178.453 176.300 -0.066 0.000 0.987 42 D CA 0.912 54.903 54.000 -0.015 0.000 0.829 42 D CB -0.054 40.744 40.800 -0.004 0.000 0.961 42 D HN 0.125 nan 8.370 nan 0.000 0.460 43 L N 0.493 121.643 121.223 -0.122 0.000 2.131 43 L HA -0.146 4.195 4.340 0.001 0.000 0.210 43 L C 2.107 178.864 176.870 -0.189 0.000 1.092 43 L CA 2.119 56.819 54.840 -0.233 0.000 0.759 43 L CB -1.011 40.780 42.059 -0.447 0.000 0.903 43 L HN 0.225 nan 8.230 nan 0.000 0.435 44 S N -0.701 114.931 115.700 -0.113 0.000 2.371 44 S HA -0.141 4.330 4.470 0.001 0.000 0.224 44 S C 2.065 176.595 174.600 -0.116 0.000 1.029 44 S CA 0.637 58.791 58.200 -0.077 0.000 0.978 44 S CB -0.631 62.559 63.200 -0.016 0.000 0.833 44 S HN 0.455 nan 8.310 nan 0.000 0.466 45 L N 0.914 122.080 121.223 -0.094 0.000 2.046 45 L HA -0.042 4.298 4.340 0.001 0.000 0.208 45 L C 2.634 179.401 176.870 -0.173 0.000 1.077 45 L CA 1.371 56.148 54.840 -0.105 0.000 0.747 45 L CB -0.629 41.410 42.059 -0.034 0.000 0.896 45 L HN 0.321 nan 8.230 nan 0.000 0.432 46 I N -0.681 119.787 120.570 -0.171 0.000 2.179 46 I HA -0.291 3.880 4.170 0.001 0.000 0.242 46 I C 2.501 178.399 176.117 -0.365 0.000 1.088 46 I CA 1.576 62.702 61.300 -0.290 0.000 1.357 46 I CB -0.590 37.264 38.000 -0.244 0.000 1.051 46 I HN 0.264 nan 8.210 nan 0.000 0.409 47 T N 0.320 114.747 114.554 -0.211 0.000 2.720 47 T HA -0.265 4.085 4.350 0.001 0.000 0.268 47 T C 1.945 176.455 174.700 -0.316 0.000 1.037 47 T CA 1.561 63.568 62.100 -0.156 0.000 1.144 47 T CB -0.208 68.651 68.868 -0.015 0.000 0.864 47 T HN 0.272 nan 8.240 nan 0.000 0.444 48 K N 0.304 120.437 120.400 -0.446 0.000 2.155 48 K HA -0.097 4.224 4.320 0.001 0.000 0.203 48 K C 2.499 178.547 176.600 -0.920 0.000 1.052 48 K CA 0.883 56.690 56.287 -0.800 0.000 0.948 48 K CB -0.030 31.927 32.500 -0.906 0.000 0.728 48 K HN 0.129 nan 8.250 nan 0.000 0.448 49 Q N 0.571 120.062 119.800 -0.515 0.000 2.020 49 Q HA -0.111 4.230 4.340 0.001 0.000 0.202 49 Q C 1.744 177.697 176.000 -0.079 0.000 0.982 49 Q CA 2.216 57.922 55.803 -0.162 0.000 0.838 49 Q CB -0.410 28.273 28.738 -0.092 0.000 0.899 49 Q HN 0.331 nan 8.270 nan 0.000 0.423 50 A N -0.516 122.162 122.820 -0.238 0.000 1.902 50 A HA -0.229 4.091 4.320 0.001 0.000 0.217 50 A C 2.021 179.444 177.584 -0.268 0.000 1.181 50 A CA 1.875 53.742 52.037 -0.283 0.000 0.623 50 A CB -1.208 17.700 19.000 -0.154 0.000 0.818 50 A HN 0.727 nan 8.150 nan 0.000 0.443 51 H N -1.432 117.458 119.070 -0.300 0.000 2.289 51 H HA -0.237 4.319 4.556 0.000 0.000 0.294 51 H C 1.848 177.245 175.328 0.116 0.000 1.095 51 H CA 2.645 58.554 56.048 -0.231 0.000 1.256 51 H CB -0.300 29.168 29.762 -0.490 0.000 1.359 51 H HN 0.614 nan 8.280 nan 0.000 0.487 52 W N 0.723 122.019 121.300 -0.008 0.000 2.379 52 W HA -0.024 4.636 4.660 -0.000 0.000 0.307 52 W C 1.292 177.837 176.519 0.044 0.000 1.200 52 W CA 0.853 58.202 57.345 0.006 0.000 1.297 52 W CB -0.803 28.698 29.460 0.069 0.000 1.140 52 W HN 0.344 nan 8.180 nan 0.000 0.507 53 N N 0.465 119.340 118.700 0.292 0.000 2.322 53 N HA 0.059 4.800 4.740 0.001 0.000 0.216 53 N C 0.295 175.951 175.510 0.243 0.000 1.144 53 N CA 0.252 53.464 53.050 0.271 0.000 0.830 53 N CB -0.215 38.486 38.487 0.357 0.000 1.034 53 N HN 0.240 nan 8.380 nan 0.000 0.484 54 M N -0.665 119.017 119.600 0.137 0.000 2.478 54 M HA 0.563 5.044 4.480 0.001 0.000 0.327 54 M C -0.422 175.999 176.300 0.201 0.000 1.187 54 M CA -0.473 54.961 55.300 0.223 0.000 1.022 54 M CB 1.926 34.623 32.600 0.161 0.000 1.629 54 M HN -0.239 nan 8.290 nan 0.000 0.461 55 R N 0.418 121.018 120.500 0.167 0.000 2.734 55 R HA 0.893 5.234 4.340 0.001 0.000 0.271 55 R C -0.643 175.697 176.300 0.066 0.000 1.021 55 R CA -0.339 55.726 56.100 -0.059 0.000 0.893 55 R CB 2.267 32.498 30.300 -0.115 0.000 1.244 55 R HN 1.183 nan 8.270 nan 0.000 0.464 56 G N 0.198 109.004 108.800 0.010 0.000 2.409 56 G HA2 0.200 4.161 3.960 0.001 0.000 0.421 56 G HA3 0.200 4.161 3.960 0.001 0.000 0.421 56 G C -1.095 173.862 174.900 0.095 0.000 1.259 56 G CA -0.589 44.544 45.100 0.055 0.000 1.011 56 G HN 0.777 nan 8.290 nan 0.000 0.497 57 A N -0.167 122.696 122.820 0.072 0.000 2.540 57 A HA 0.506 4.826 4.320 0.001 0.000 0.239 57 A C 1.292 178.924 177.584 0.081 0.000 1.061 57 A CA 1.788 53.864 52.037 0.065 0.000 0.758 57 A CB -0.233 18.791 19.000 0.041 0.000 0.991 57 A HN 2.630 nan 8.150 nan 0.000 0.502 58 N N 0.159 118.900 118.700 0.068 0.000 2.776 58 N HA -0.243 4.498 4.740 0.001 0.000 0.249 58 N C -0.029 175.512 175.510 0.051 0.000 1.111 58 N CA 1.469 54.540 53.050 0.035 0.000 0.711 58 N CB -1.973 36.515 38.487 0.001 0.000 1.065 58 N HN 0.781 nan 8.380 nan 0.000 0.556 59 F N 0.574 120.512 119.950 -0.021 0.000 2.014 59 F HA -0.077 4.450 4.527 0.000 0.000 0.295 59 F C 2.147 177.938 175.800 -0.014 0.000 1.145 59 F CA 1.815 59.803 58.000 -0.021 0.000 1.178 59 F CB -0.659 38.314 39.000 -0.044 0.000 0.972 59 F HN 0.169 nan 8.300 nan 0.000 0.476 60 I N 1.358 121.666 120.570 -0.435 0.000 2.145 60 I HA -0.335 3.835 4.170 0.001 0.000 0.244 60 I C 2.406 178.320 176.117 -0.339 0.000 1.075 60 I CA 1.882 62.878 61.300 -0.506 0.000 1.332 60 I CB -1.223 36.716 38.000 -0.102 0.000 1.033 60 I HN 0.344 nan 8.210 nan 0.000 0.410 61 A N -0.749 121.940 122.820 -0.219 0.000 1.877 61 A HA -0.139 4.181 4.320 0.001 0.000 0.216 61 A C 2.380 179.814 177.584 -0.249 0.000 1.186 61 A CA 2.115 54.031 52.037 -0.201 0.000 0.620 61 A CB -1.227 17.677 19.000 -0.160 0.000 0.822 61 A HN 0.327 nan 8.150 nan 0.000 0.443 62 V N -0.393 119.380 119.914 -0.235 0.000 2.358 62 V HA -0.264 3.857 4.120 0.001 0.000 0.246 62 V C 2.446 178.383 176.094 -0.261 0.000 1.047 62 V CA 2.455 64.616 62.300 -0.232 0.000 1.035 62 V CB -1.048 30.696 31.823 -0.132 0.000 0.658 62 V HN 0.857 nan 8.190 nan 0.000 0.452 63 H N 0.972 119.778 119.070 -0.440 0.000 2.289 63 H HA -0.208 4.348 4.556 0.000 0.000 0.296 63 H C 2.271 177.495 175.328 -0.173 0.000 1.091 63 H CA 2.499 58.307 56.048 -0.400 0.000 1.274 63 H CB -0.020 29.172 29.762 -0.949 0.000 1.364 63 H HN 0.537 nan 8.280 nan 0.000 0.490 64 E N -0.224 119.829 120.200 -0.245 0.000 2.107 64 E HA -0.163 4.188 4.350 0.001 0.000 0.191 64 E C 2.396 178.753 176.600 -0.404 0.000 0.982 64 E CA 0.919 57.155 56.400 -0.273 0.000 0.809 64 E CB -0.134 29.464 29.700 -0.170 0.000 0.756 64 E HN 0.562 nan 8.360 nan 0.000 0.459 65 M N 1.015 120.338 119.600 -0.462 0.000 2.108 65 M HA -0.200 4.280 4.480 0.001 0.000 0.261 65 M C 2.015 177.657 176.300 -1.097 0.000 1.066 65 M CA 1.513 56.398 55.300 -0.692 0.000 1.107 65 M CB -0.016 32.192 32.600 -0.654 0.000 1.356 65 M HN 0.108 nan 8.290 nan 0.000 0.406 66 L N -0.288 120.418 121.223 -0.862 0.000 2.083 66 L HA -0.244 4.096 4.340 0.001 0.000 0.209 66 L C 2.364 178.826 176.870 -0.681 0.000 1.083 66 L CA 1.340 55.702 54.840 -0.797 0.000 0.752 66 L CB -1.140 40.662 42.059 -0.429 0.000 0.899 66 L HN 0.445 nan 8.230 nan 0.000 0.433 67 D N 0.380 120.366 120.400 -0.691 0.000 2.123 67 D HA -0.162 4.478 4.640 0.001 0.000 0.196 67 D C 2.019 178.079 176.300 -0.399 0.000 0.992 67 D CA 1.554 55.183 54.000 -0.619 0.000 0.833 67 D CB 0.145 40.615 40.800 -0.550 0.000 0.954 67 D HN 0.328 nan 8.370 nan 0.000 0.455 68 G N 0.016 108.566 108.800 -0.416 0.000 2.421 68 G HA2 -0.260 3.700 3.960 0.001 0.000 0.216 68 G HA3 -0.260 3.700 3.960 0.001 0.000 0.216 68 G C 1.486 176.303 174.900 -0.138 0.000 1.171 68 G CA 0.466 45.413 45.100 -0.255 0.000 0.775 68 G HN 0.196 nan 8.290 nan 0.000 0.543 69 F N 1.015 120.713 119.950 -0.419 0.000 2.095 69 F HA -0.012 4.516 4.527 0.001 0.000 0.298 69 F C 2.639 178.341 175.800 -0.164 0.000 1.104 69 F CA 0.957 58.620 58.000 -0.561 0.000 1.232 69 F CB -1.084 37.554 39.000 -0.603 0.000 0.987 69 F HN 0.072 nan 8.300 nan 0.000 0.475 70 R N 0.269 120.779 120.500 0.017 0.000 2.096 70 R HA -0.190 4.151 4.340 0.001 0.000 0.240 70 R C 2.081 178.404 176.300 0.039 0.000 1.139 70 R CA 2.271 58.368 56.100 -0.004 0.000 0.952 70 R CB -0.734 29.482 30.300 -0.139 0.000 0.854 70 R HN 0.259 nan 8.270 nan 0.000 0.436 71 T N 0.611 115.171 114.554 0.010 0.000 2.684 71 T HA -0.172 4.178 4.350 0.001 0.000 0.267 71 T C 1.804 176.559 174.700 0.091 0.000 1.036 71 T CA 1.702 63.821 62.100 0.031 0.000 1.148 71 T CB -0.332 68.540 68.868 0.007 0.000 0.863 71 T HN 0.488 nan 8.240 nan 0.000 0.436 72 A N 0.923 123.854 122.820 0.186 0.000 1.930 72 A HA 0.021 4.342 4.320 0.001 0.000 0.217 72 A C 2.202 179.989 177.584 0.338 0.000 1.175 72 A CA 1.054 53.252 52.037 0.268 0.000 0.627 72 A CB -0.734 18.616 19.000 0.584 0.000 0.815 72 A HN 0.328 nan 8.150 nan 0.000 0.443 73 L N 0.007 121.471 121.223 0.401 0.000 2.012 73 L HA -0.153 4.187 4.340 0.001 0.000 0.210 73 L C 2.406 179.468 176.870 0.319 0.000 1.073 73 L CA 1.652 56.748 54.840 0.427 0.000 0.748 73 L CB -0.702 41.519 42.059 0.270 0.000 0.891 73 L HN 0.422 nan 8.230 nan 0.000 0.431 74 I N -1.941 118.733 120.570 0.173 0.000 2.315 74 I HA -0.364 3.806 4.170 0.001 0.000 0.248 74 I C 2.755 178.904 176.117 0.054 0.000 1.117 74 I CA 1.066 62.426 61.300 0.100 0.000 1.404 74 I CB -0.452 37.580 38.000 0.053 0.000 1.071 74 I HN 0.430 nan 8.210 nan 0.000 0.419 75 C N 0.848 120.158 119.300 0.017 0.000 2.432 75 C HA -0.203 4.257 4.460 0.001 0.000 0.277 75 C C 2.951 177.880 174.990 -0.101 0.000 1.249 75 C CA 1.119 60.091 59.018 -0.076 0.000 1.725 75 C CB -1.170 26.476 27.740 -0.156 0.000 2.028 75 C HN 0.468 nan 8.230 nan 0.000 0.477 76 H N 0.283 119.363 119.070 0.016 0.000 2.321 76 H HA -0.108 4.449 4.556 0.001 0.000 0.300 76 H C 2.327 177.524 175.328 -0.219 0.000 1.087 76 H CA 1.938 57.934 56.048 -0.088 0.000 1.319 76 H CB -0.995 28.738 29.762 -0.049 0.000 1.379 76 H HN 0.573 nan 8.280 nan 0.000 0.501 77 L N 0.573 121.768 121.223 -0.046 0.000 1.997 77 L HA -0.242 4.098 4.340 0.001 0.000 0.216 77 L C 2.605 179.422 176.870 -0.089 0.000 1.074 77 L CA 1.895 56.659 54.840 -0.127 0.000 0.763 77 L CB -0.514 41.578 42.059 0.055 0.000 0.890 77 L HN 0.224 nan 8.230 nan 0.000 0.434 78 A N -0.928 121.869 122.820 -0.039 0.000 1.933 78 A HA -0.195 4.126 4.320 0.001 0.000 0.218 78 A C 2.197 179.751 177.584 -0.051 0.000 1.175 78 A CA 2.216 54.231 52.037 -0.036 0.000 0.628 78 A CB -1.096 17.891 19.000 -0.023 0.000 0.814 78 A HN 0.581 nan 8.150 nan 0.000 0.444 79 T N 0.276 114.796 114.554 -0.057 0.000 2.708 79 T HA -0.177 4.173 4.350 0.001 0.000 0.266 79 T C 1.961 176.620 174.700 -0.069 0.000 1.037 79 T CA 1.879 63.947 62.100 -0.054 0.000 1.146 79 T CB -0.339 68.505 68.868 -0.040 0.000 0.865 79 T HN 0.480 nan 8.240 nan 0.000 0.435 80 M N 0.968 120.503 119.600 -0.107 0.000 2.086 80 M HA -0.032 4.449 4.480 0.001 0.000 0.261 80 M C 2.912 179.159 176.300 -0.089 0.000 1.067 80 M CA 1.643 56.868 55.300 -0.124 0.000 1.116 80 M CB -0.589 31.884 32.600 -0.212 0.000 1.348 80 M HN 0.299 nan 8.290 nan 0.000 0.407 81 A N 0.446 123.218 122.820 -0.081 0.000 1.892 81 A HA -0.214 4.106 4.320 0.001 0.000 0.218 81 A C 1.944 179.502 177.584 -0.042 0.000 1.188 81 A CA 2.028 54.033 52.037 -0.053 0.000 0.631 81 A CB -0.826 18.151 19.000 -0.039 0.000 0.822 81 A HN 0.557 nan 8.150 nan 0.000 0.447 82 E N -1.294 118.881 120.200 -0.042 0.000 2.150 82 E HA -0.189 4.162 4.350 0.001 0.000 0.193 82 E C 2.239 178.816 176.600 -0.038 0.000 0.985 82 E CA 0.974 57.353 56.400 -0.035 0.000 0.814 82 E CB -0.062 29.619 29.700 -0.033 0.000 0.752 82 E HN 0.447 nan 8.360 nan 0.000 0.466 83 R N 1.138 121.612 120.500 -0.044 0.000 2.092 83 R HA -0.045 4.296 4.340 0.001 0.000 0.231 83 R C 1.843 178.118 176.300 -0.041 0.000 1.119 83 R CA 1.546 57.620 56.100 -0.044 0.000 0.970 83 R CB -0.610 29.660 30.300 -0.049 0.000 0.864 83 R HN 0.129 nan 8.270 nan 0.000 0.440 84 A N -0.257 122.538 122.820 -0.041 0.000 1.873 84 A HA -0.059 4.261 4.320 0.001 0.000 0.215 84 A C 2.285 179.850 177.584 -0.032 0.000 1.186 84 A CA 1.642 53.658 52.037 -0.035 0.000 0.616 84 A CB -0.701 18.279 19.000 -0.033 0.000 0.823 84 A HN 0.158 nan 8.150 nan 0.000 0.442 85 V N -0.030 119.866 119.914 -0.031 0.000 2.490 85 V HA -0.318 3.802 4.120 0.001 0.000 0.250 85 V C 2.577 178.650 176.094 -0.036 0.000 1.061 85 V CA 2.246 64.529 62.300 -0.028 0.000 1.064 85 V CB -0.941 30.868 31.823 -0.025 0.000 0.670 85 V HN 0.638 nan 8.190 nan 0.000 0.461 86 Q N -0.491 119.285 119.800 -0.039 0.000 2.167 86 Q HA -0.048 4.292 4.340 0.001 0.000 0.202 86 Q C 1.929 177.896 176.000 -0.055 0.000 0.970 86 Q CA 1.181 56.956 55.803 -0.047 0.000 0.855 86 Q CB -0.108 28.604 28.738 -0.044 0.000 0.911 86 Q HN 0.552 nan 8.270 nan 0.000 0.438 87 L N -1.158 120.037 121.223 -0.046 0.000 2.612 87 L HA 0.172 4.512 4.340 0.001 0.000 0.230 87 L C 1.051 177.896 176.870 -0.042 0.000 1.140 87 L CA 0.435 55.248 54.840 -0.045 0.000 0.896 87 L CB 0.097 42.135 42.059 -0.035 0.000 1.065 87 L HN 0.443 nan 8.230 nan 0.000 0.447 88 G N -0.634 108.141 108.800 -0.042 0.000 2.195 88 G HA2 -0.213 3.747 3.960 0.001 0.000 0.224 88 G HA3 -0.213 3.747 3.960 0.001 0.000 0.224 88 G C 0.598 175.489 174.900 -0.016 0.000 0.990 88 G CA -0.248 44.834 45.100 -0.031 0.000 0.639 88 G HN 0.489 nan 8.290 nan 0.000 0.514 89 G N -0.995 107.795 108.800 -0.017 0.000 2.553 89 G HA2 0.584 4.545 3.960 0.001 0.000 0.278 89 G HA3 0.584 4.545 3.960 0.001 0.000 0.278 89 G C -0.382 174.512 174.900 -0.010 0.000 1.349 89 G CA 0.213 45.306 45.100 -0.011 0.000 1.037 89 G HN 1.010 nan 8.290 nan 0.000 0.508 90 V N 0.479 120.389 119.914 -0.007 0.000 2.443 90 V HA 0.577 4.697 4.120 0.001 0.000 0.293 90 V C 0.512 176.602 176.094 -0.006 0.000 1.021 90 V CA -0.783 61.514 62.300 -0.005 0.000 0.848 90 V CB 1.027 32.850 31.823 0.000 0.000 0.998 90 V HN 1.046 nan 8.190 nan 0.000 0.424 91 A N 6.598 129.413 122.820 -0.009 0.000 2.450 91 A HA 0.681 5.001 4.320 0.001 0.000 0.255 91 A C -0.400 177.182 177.584 -0.003 0.000 1.096 91 A CA -0.050 51.981 52.037 -0.010 0.000 0.778 91 A CB 0.029 19.020 19.000 -0.015 0.000 1.031 91 A HN 0.814 nan 8.150 nan 0.000 0.494 92 L N 2.938 124.161 121.223 -0.001 0.000 2.280 92 L HA 0.609 4.950 4.340 0.001 0.000 0.287 92 L C 0.968 177.844 176.870 0.010 0.000 1.023 92 L CA -0.081 54.762 54.840 0.005 0.000 0.819 92 L CB 1.821 43.884 42.059 0.007 0.000 1.212 92 L HN 0.870 nan 8.230 nan 0.000 0.420 93 G N 0.632 109.440 108.800 0.013 0.000 4.765 93 G HA2 0.092 4.053 3.960 0.001 0.000 0.276 93 G HA3 0.092 4.053 3.960 0.001 0.000 0.276 93 G C 0.231 175.144 174.900 0.021 0.000 0.986 93 G CA -0.044 45.067 45.100 0.018 0.000 0.755 93 G HN 0.519 nan 8.290 nan 0.000 0.391 94 T N -2.930 111.636 114.554 0.020 0.000 2.904 94 T HA 0.339 4.689 4.350 0.001 0.000 0.290 94 T C 1.498 176.213 174.700 0.025 0.000 1.018 94 T CA 0.600 62.713 62.100 0.022 0.000 1.075 94 T CB 1.938 70.817 68.868 0.019 0.000 0.986 94 T HN -0.064 nan 8.240 nan 0.000 0.523 95 T N 1.111 115.682 114.554 0.028 0.000 2.699 95 T HA -0.199 4.152 4.350 0.001 0.000 0.268 95 T C 2.036 176.753 174.700 0.029 0.000 1.036 95 T CA 2.027 64.146 62.100 0.031 0.000 1.147 95 T CB -0.513 68.376 68.868 0.035 0.000 0.862 95 T HN 0.742 nan 8.240 nan 0.000 0.446 96 Q N 0.541 120.357 119.800 0.025 0.000 2.050 96 Q HA -0.050 4.291 4.340 0.001 0.000 0.202 96 Q C 2.463 178.476 176.000 0.022 0.000 0.980 96 Q CA 1.381 57.198 55.803 0.023 0.000 0.840 96 Q CB -1.281 27.469 28.738 0.020 0.000 0.898 96 Q HN 0.509 nan 8.270 nan 0.000 0.424 97 V N 1.728 121.655 119.914 0.021 0.000 2.407 97 V HA -0.223 3.898 4.120 0.001 0.000 0.248 97 V C 2.504 178.611 176.094 0.022 0.000 1.055 97 V CA 1.243 63.555 62.300 0.020 0.000 1.049 97 V CB -0.521 31.312 31.823 0.018 0.000 0.662 97 V HN 0.232 nan 8.190 nan 0.000 0.455 98 I N 1.199 121.784 120.570 0.025 0.000 2.133 98 I HA -0.210 3.960 4.170 0.001 0.000 0.238 98 I C 2.415 178.549 176.117 0.028 0.000 1.074 98 I CA 2.275 63.591 61.300 0.027 0.000 1.342 98 I CB -1.709 36.309 38.000 0.030 0.000 1.053 98 I HN 0.494 nan 8.210 nan 0.000 0.404 99 N N 0.535 119.253 118.700 0.029 0.000 2.348 99 N HA -0.198 4.543 4.740 0.001 0.000 0.185 99 N C 1.800 177.326 175.510 0.027 0.000 1.019 99 N CA 1.613 54.681 53.050 0.031 0.000 0.880 99 N CB -0.074 38.433 38.487 0.033 0.000 0.965 99 N HN 0.188 nan 8.380 nan 0.000 0.437 100 S N -1.387 114.328 115.700 0.024 0.000 2.503 100 S HA 0.201 4.672 4.470 0.001 0.000 0.217 100 S C 1.033 175.644 174.600 0.019 0.000 0.999 100 S CA 0.299 58.511 58.200 0.020 0.000 0.914 100 S CB 0.054 63.265 63.200 0.019 0.000 0.782 100 S HN 0.385 nan 8.310 nan 0.000 0.520 101 K N 0.540 120.952 120.400 0.020 0.000 2.554 101 K HA 0.118 4.439 4.320 0.001 0.000 0.211 101 K C 0.091 176.702 176.600 0.019 0.000 1.226 101 K CA -0.018 56.280 56.287 0.018 0.000 1.025 101 K CB 0.915 33.425 32.500 0.017 0.000 1.021 101 K HN 0.209 nan 8.250 nan 0.000 0.600 102 T N 3.296 117.862 114.554 0.021 0.000 2.908 102 T HA 0.066 4.417 4.350 0.001 0.000 0.301 102 T C -1.489 173.222 174.700 0.017 0.000 1.019 102 T CA -0.985 61.127 62.100 0.020 0.000 1.152 102 T CB 0.702 69.583 68.868 0.022 0.000 0.966 102 T HN 0.022 nan 8.240 nan 0.000 0.540 103 P HA 0.217 nan 4.420 nan 0.000 0.255 103 P C -0.136 177.170 177.300 0.011 0.000 1.248 103 P CA 0.055 63.161 63.100 0.010 0.000 0.807 103 P CB 0.206 31.910 31.700 0.006 0.000 1.150 104 L N 0.685 121.916 121.223 0.012 0.000 2.264 104 L HA 0.329 4.669 4.340 0.001 0.000 0.289 104 L C 0.991 177.887 176.870 0.044 0.000 1.044 104 L CA -0.895 53.959 54.840 0.023 0.000 0.807 104 L CB 1.140 43.206 42.059 0.011 0.000 1.192 104 L HN -0.124 nan 8.230 nan 0.000 0.425 105 K N 1.769 122.198 120.400 0.050 0.000 2.542 105 K HA -0.051 4.269 4.320 0.001 0.000 0.276 105 K C 0.356 177.003 176.600 0.078 0.000 0.963 105 K CA 0.050 56.368 56.287 0.052 0.000 0.975 105 K CB 0.613 33.139 32.500 0.043 0.000 0.901 105 K HN 0.572 nan 8.250 nan 0.000 0.506 106 S N 2.679 118.419 115.700 0.067 0.000 2.516 106 S HA -0.042 4.428 4.470 0.001 0.000 0.282 106 S C -0.718 173.955 174.600 0.123 0.000 1.286 106 S CA -0.384 57.871 58.200 0.092 0.000 1.066 106 S CB 0.033 63.270 63.200 0.063 0.000 0.884 106 S HN 0.423 nan 8.310 nan 0.000 0.491 107 Y N 7.221 127.543 120.300 0.038 0.000 2.425 107 Y HA 0.306 4.857 4.550 0.001 0.000 0.331 107 Y C -1.675 174.249 175.900 0.040 0.000 1.157 107 Y CA -1.770 56.358 58.100 0.047 0.000 1.372 107 Y CB 0.516 39.018 38.460 0.070 0.000 1.253 107 Y HN 0.541 nan 8.280 nan 0.000 0.536 108 P HA 0.012 nan 4.420 nan 0.000 0.267 108 P C -0.199 177.033 177.300 -0.113 0.000 1.205 108 P CA 0.381 63.327 63.100 -0.256 0.000 0.765 108 P CB 0.851 32.319 31.700 -0.386 0.000 0.828 109 L N 2.055 123.270 121.223 -0.012 0.000 2.628 109 L HA 0.099 4.439 4.340 0.001 0.000 0.229 109 L C 1.264 178.123 176.870 -0.019 0.000 1.137 109 L CA 0.292 55.168 54.840 0.060 0.000 0.909 109 L CB -0.389 41.724 42.059 0.090 0.000 1.137 109 L HN 0.400 nan 8.230 nan 0.000 0.470 110 D N 0.658 120.987 120.400 -0.119 0.000 2.469 110 D HA 0.070 4.710 4.640 0.001 0.000 0.213 110 D C 0.701 176.760 176.300 -0.402 0.000 1.135 110 D CA -0.190 53.702 54.000 -0.181 0.000 0.834 110 D CB 0.268 41.017 40.800 -0.084 0.000 1.009 110 D HN 0.380 nan 8.370 nan 0.000 0.507 111 I N -1.829 118.475 120.570 -0.442 0.000 2.612 111 I HA 0.348 4.518 4.170 0.001 0.000 0.295 111 I C 0.475 176.235 176.117 -0.595 0.000 1.011 111 I CA -0.553 60.449 61.300 -0.496 0.000 1.326 111 I CB 1.169 38.858 38.000 -0.518 0.000 1.427 111 I HN -0.226 nan 8.210 nan 0.000 0.537 112 H N 1.476 120.549 119.070 0.004 0.000 2.998 112 H HA 0.174 4.731 4.556 0.001 0.000 0.223 112 H C 0.216 175.677 175.328 0.222 0.000 0.906 112 H CA -0.233 55.928 56.048 0.188 0.000 1.014 112 H CB 0.053 29.876 29.762 0.101 0.000 1.389 112 H HN 0.652 nan 8.280 nan 0.000 0.467 113 N N 2.368 121.195 118.700 0.212 0.000 2.458 113 N HA -0.055 4.685 4.740 0.001 0.000 0.258 113 N C 1.454 177.105 175.510 0.234 0.000 1.219 113 N CA 0.169 53.325 53.050 0.175 0.000 0.902 113 N CB 1.632 40.173 38.487 0.090 0.000 1.076 113 N HN -0.135 nan 8.380 nan 0.000 0.455 114 V N 3.601 123.653 119.914 0.231 0.000 2.278 114 V HA -0.283 3.837 4.120 0.001 0.000 0.251 114 V C 2.413 178.613 176.094 0.177 0.000 1.062 114 V CA 1.680 64.119 62.300 0.232 0.000 1.038 114 V CB -0.483 31.444 31.823 0.173 0.000 0.646 114 V HN 0.688 nan 8.190 nan 0.000 0.447 115 Q N -0.471 119.397 119.800 0.114 0.000 2.135 115 Q HA -0.208 4.132 4.340 0.001 0.000 0.204 115 Q C 2.056 178.096 176.000 0.067 0.000 0.981 115 Q CA 1.676 57.525 55.803 0.078 0.000 0.856 115 Q CB -0.596 28.173 28.738 0.052 0.000 0.902 115 Q HN 0.680 nan 8.270 nan 0.000 0.425 116 D N -0.201 120.224 120.400 0.041 0.000 2.084 116 D HA -0.147 4.494 4.640 0.001 0.000 0.194 116 D C 1.902 178.191 176.300 -0.020 0.000 0.990 116 D CA 0.989 54.967 54.000 -0.037 0.000 0.826 116 D CB -0.293 40.427 40.800 -0.132 0.000 0.971 116 D HN 0.368 nan 8.370 nan 0.000 0.453 117 H N 0.119 119.249 119.070 0.100 0.000 2.352 117 H HA -0.088 4.469 4.556 0.001 0.000 0.299 117 H C 2.269 177.696 175.328 0.164 0.000 1.097 117 H CA 0.582 56.745 56.048 0.191 0.000 1.311 117 H CB -0.276 29.612 29.762 0.211 0.000 1.377 117 H HN 0.072 nan 8.280 nan 0.000 0.504 118 L N 1.447 122.806 121.223 0.227 0.000 1.990 118 L HA -0.204 4.137 4.340 0.001 0.000 0.213 118 L C 2.407 179.345 176.870 0.113 0.000 1.072 118 L CA 1.734 56.654 54.840 0.132 0.000 0.755 118 L CB -0.547 41.565 42.059 0.088 0.000 0.889 118 L HN 0.142 nan 8.230 nan 0.000 0.432 119 K N -1.127 119.329 120.400 0.093 0.000 2.026 119 K HA -0.216 4.104 4.320 0.001 0.000 0.208 119 K C 2.068 178.725 176.600 0.096 0.000 1.048 119 K CA 1.375 57.706 56.287 0.073 0.000 0.929 119 K CB -0.140 32.384 32.500 0.040 0.000 0.713 119 K HN 0.136 nan 8.250 nan 0.000 0.439 120 E N 1.215 121.480 120.200 0.108 0.000 2.085 120 E HA -0.124 4.227 4.350 0.001 0.000 0.194 120 E C 1.839 178.622 176.600 0.306 0.000 0.994 120 E CA 1.051 57.537 56.400 0.144 0.000 0.801 120 E CB -0.106 29.610 29.700 0.027 0.000 0.743 120 E HN 0.182 nan 8.360 nan 0.000 0.453 121 L N -0.527 120.897 121.223 0.336 0.000 2.027 121 L HA -0.123 4.218 4.340 0.001 0.000 0.206 121 L C 2.443 179.460 176.870 0.246 0.000 1.074 121 L CA 1.020 56.043 54.840 0.305 0.000 0.745 121 L CB -0.590 41.569 42.059 0.168 0.000 0.898 121 L HN 0.174 nan 8.230 nan 0.000 0.433 122 A N 0.147 123.052 122.820 0.142 0.000 1.903 122 A HA -0.292 4.028 4.320 0.001 0.000 0.219 122 A C 1.915 179.589 177.584 0.150 0.000 1.191 122 A CA 2.318 54.425 52.037 0.116 0.000 0.638 122 A CB -0.662 18.388 19.000 0.083 0.000 0.823 122 A HN 0.389 nan 8.150 nan 0.000 0.451 123 D N -0.637 119.845 120.400 0.137 0.000 2.087 123 D HA -0.140 4.500 4.640 0.001 0.000 0.192 123 D C 2.219 178.591 176.300 0.120 0.000 0.993 123 D CA 1.493 55.559 54.000 0.110 0.000 0.828 123 D CB -0.411 40.443 40.800 0.090 0.000 0.968 123 D HN 0.479 nan 8.370 nan 0.000 0.448 124 R N -0.672 119.923 120.500 0.159 0.000 2.120 124 R HA -0.128 4.212 4.340 0.001 0.000 0.234 124 R C 2.375 178.717 176.300 0.070 0.000 1.123 124 R CA 0.770 56.939 56.100 0.115 0.000 0.975 124 R CB -0.312 30.076 30.300 0.148 0.000 0.866 124 R HN 0.285 nan 8.270 nan 0.000 0.446 125 Y N 0.566 120.864 120.300 -0.004 0.000 2.200 125 Y HA -0.132 4.418 4.550 0.001 0.000 0.290 125 Y C 2.512 178.380 175.900 -0.054 0.000 1.137 125 Y CA 1.204 59.277 58.100 -0.045 0.000 1.163 125 Y CB -0.436 38.012 38.460 -0.020 0.000 0.988 125 Y HN 0.086 nan 8.280 nan 0.000 0.518 126 A N 0.182 123.082 122.820 0.134 0.000 1.908 126 A HA -0.199 4.122 4.320 0.001 0.000 0.218 126 A C 2.278 179.868 177.584 0.010 0.000 1.181 126 A CA 1.856 53.931 52.037 0.062 0.000 0.627 126 A CB -1.079 17.959 19.000 0.065 0.000 0.818 126 A HN 0.473 nan 8.150 nan 0.000 0.445 127 I N -0.444 120.128 120.570 0.003 0.000 2.099 127 I HA -0.267 3.904 4.170 0.001 0.000 0.239 127 I C 2.405 178.488 176.117 -0.057 0.000 1.066 127 I CA 1.690 62.978 61.300 -0.020 0.000 1.324 127 I CB -0.500 37.492 38.000 -0.015 0.000 1.037 127 I HN 0.183 nan 8.210 nan 0.000 0.401 128 V N 1.034 120.877 119.914 -0.118 0.000 2.343 128 V HA -0.311 3.810 4.120 0.001 0.000 0.247 128 V C 2.671 178.664 176.094 -0.168 0.000 1.051 128 V CA 1.962 64.144 62.300 -0.196 0.000 1.036 128 V CB -1.198 30.377 31.823 -0.414 0.000 0.654 128 V HN 0.519 nan 8.190 nan 0.000 0.451 129 A N 0.893 123.625 122.820 -0.145 0.000 1.851 129 A HA -0.263 4.058 4.320 0.001 0.000 0.216 129 A C 2.096 179.642 177.584 -0.063 0.000 1.195 129 A CA 2.237 54.212 52.037 -0.104 0.000 0.622 129 A CB -0.827 18.142 19.000 -0.052 0.000 0.831 129 A HN 0.597 nan 8.150 nan 0.000 0.444 130 N N 0.190 118.866 118.700 -0.040 0.000 2.149 130 N HA -0.169 4.571 4.740 0.001 0.000 0.188 130 N C 1.493 176.989 175.510 -0.024 0.000 1.019 130 N CA 1.581 54.614 53.050 -0.028 0.000 0.857 130 N CB -0.514 37.963 38.487 -0.016 0.000 0.997 130 N HN 0.619 nan 8.380 nan 0.000 0.426 131 D N 1.034 121.420 120.400 -0.023 0.000 2.084 131 D HA -0.097 4.543 4.640 0.001 0.000 0.194 131 D C 1.925 178.225 176.300 0.001 0.000 0.990 131 D CA 0.584 54.578 54.000 -0.010 0.000 0.826 131 D CB -0.365 40.432 40.800 -0.006 0.000 0.971 131 D HN -0.009 nan 8.370 nan 0.000 0.453 132 V N 0.716 120.638 119.914 0.013 0.000 2.490 132 V HA -0.177 3.943 4.120 0.001 0.000 0.250 132 V C 2.627 178.719 176.094 -0.004 0.000 1.061 132 V CA 2.198 64.520 62.300 0.037 0.000 1.064 132 V CB -0.486 31.407 31.823 0.117 0.000 0.670 132 V HN 0.183 nan 8.190 nan 0.000 0.461 133 R N -0.546 119.940 120.500 -0.024 0.000 2.115 133 R HA -0.174 4.166 4.340 0.001 0.000 0.230 133 R C 2.270 178.553 176.300 -0.029 0.000 1.111 133 R CA 1.650 57.728 56.100 -0.036 0.000 0.976 133 R CB -0.137 30.137 30.300 -0.044 0.000 0.870 133 R HN 0.352 nan 8.270 nan 0.000 0.445 134 K N 0.157 120.544 120.400 -0.021 0.000 2.062 134 K HA 0.099 4.420 4.320 0.001 0.000 0.205 134 K C 1.781 178.372 176.600 -0.016 0.000 1.051 134 K CA 1.351 57.627 56.287 -0.017 0.000 0.941 134 K CB -0.279 32.214 32.500 -0.013 0.000 0.719 134 K HN 0.248 nan 8.250 nan 0.000 0.440 135 A N 0.828 123.641 122.820 -0.012 0.000 2.084 135 A HA -0.183 4.137 4.320 0.001 0.000 0.221 135 A C 2.037 179.608 177.584 -0.021 0.000 1.161 135 A CA 1.425 53.454 52.037 -0.013 0.000 0.653 135 A CB -0.832 18.164 19.000 -0.006 0.000 0.802 135 A HN 0.279 nan 8.150 nan 0.000 0.457 136 I N -0.503 120.052 120.570 -0.026 0.000 2.099 136 I HA -0.242 3.929 4.170 0.001 0.000 0.239 136 I C 2.707 178.808 176.117 -0.026 0.000 1.066 136 I CA 1.448 62.729 61.300 -0.030 0.000 1.324 136 I CB -0.814 37.165 38.000 -0.035 0.000 1.037 136 I HN 0.397 nan 8.210 nan 0.000 0.401 137 G N -0.324 108.462 108.800 -0.024 0.000 2.471 137 G HA2 -0.239 3.721 3.960 0.001 0.000 0.219 137 G HA3 -0.239 3.721 3.960 0.001 0.000 0.219 137 G C 1.534 176.423 174.900 -0.018 0.000 1.125 137 G CA 0.497 45.585 45.100 -0.021 0.000 0.775 137 G HN 0.470 nan 8.290 nan 0.000 0.548 138 E N 0.141 120.330 120.200 -0.018 0.000 2.299 138 E HA 0.290 4.640 4.350 0.001 0.000 0.193 138 E C 1.319 177.909 176.600 -0.017 0.000 0.998 138 E CA -0.051 56.340 56.400 -0.015 0.000 0.851 138 E CB 0.028 29.720 29.700 -0.013 0.000 0.795 138 E HN 0.297 nan 8.360 nan 0.000 0.492 139 A N 1.321 124.129 122.820 -0.020 0.000 2.396 139 A HA 0.117 4.437 4.320 0.001 0.000 0.279 139 A C 0.525 178.097 177.584 -0.021 0.000 1.165 139 A CA -0.251 51.773 52.037 -0.022 0.000 0.824 139 A CB 0.391 19.374 19.000 -0.028 0.000 1.100 139 A HN 0.160 nan 8.150 nan 0.000 0.516 140 K N 1.523 121.912 120.400 -0.019 0.000 2.116 140 K HA -0.048 4.273 4.320 0.001 0.000 0.203 140 K C 0.171 176.760 176.600 -0.018 0.000 1.052 140 K CA 0.758 57.035 56.287 -0.017 0.000 0.952 140 K CB 0.029 32.521 32.500 -0.014 0.000 0.729 140 K HN 0.754 nan 8.250 nan 0.000 0.446 141 D N 1.775 122.163 120.400 -0.020 0.000 2.358 141 D HA -0.040 4.600 4.640 0.001 0.000 0.258 141 D C 0.406 176.692 176.300 -0.023 0.000 1.223 141 D CA 0.092 54.079 54.000 -0.022 0.000 0.886 141 D CB 0.603 41.388 40.800 -0.024 0.000 1.120 141 D HN 0.009 nan 8.370 nan 0.000 0.482 142 D N 3.403 123.791 120.400 -0.021 0.000 2.127 142 D HA -0.209 4.431 4.640 0.001 0.000 0.190 142 D C 1.059 177.345 176.300 -0.023 0.000 1.000 142 D CA 1.240 55.227 54.000 -0.021 0.000 0.839 142 D CB 0.092 40.880 40.800 -0.019 0.000 0.955 142 D HN 0.562 nan 8.370 nan 0.000 0.446 143 D N 0.137 120.523 120.400 -0.024 0.000 2.106 143 D HA -0.129 4.512 4.640 0.001 0.000 0.191 143 D C 2.094 178.376 176.300 -0.029 0.000 0.997 143 D CA 1.492 55.477 54.000 -0.025 0.000 0.834 143 D CB -0.778 40.006 40.800 -0.026 0.000 0.956 143 D HN 0.169 nan 8.370 nan 0.000 0.448 144 T N 0.548 115.082 114.554 -0.032 0.000 2.803 144 T HA -0.138 4.213 4.350 0.001 0.000 0.269 144 T C 1.923 176.598 174.700 -0.041 0.000 1.052 144 T CA 1.464 63.540 62.100 -0.039 0.000 1.136 144 T CB -0.278 68.567 68.868 -0.039 0.000 0.864 144 T HN 0.238 nan 8.240 nan 0.000 0.467 145 A N 1.378 124.178 122.820 -0.034 0.000 1.930 145 A HA -0.106 4.215 4.320 0.001 0.000 0.217 145 A C 2.078 179.640 177.584 -0.036 0.000 1.175 145 A CA 1.927 53.943 52.037 -0.035 0.000 0.627 145 A CB -0.763 18.220 19.000 -0.029 0.000 0.815 145 A HN 0.512 nan 8.150 nan 0.000 0.443 146 D N -0.012 120.369 120.400 -0.031 0.000 2.092 146 D HA -0.152 4.489 4.640 0.001 0.000 0.193 146 D C 1.755 178.038 176.300 -0.027 0.000 0.994 146 D CA 1.631 55.615 54.000 -0.027 0.000 0.828 146 D CB -0.229 40.559 40.800 -0.020 0.000 0.963 146 D HN 0.457 nan 8.370 nan 0.000 0.450 147 I N 0.115 120.667 120.570 -0.030 0.000 2.151 147 I HA -0.295 3.876 4.170 0.001 0.000 0.243 147 I C 2.366 178.449 176.117 -0.058 0.000 1.080 147 I CA 0.914 62.196 61.300 -0.029 0.000 1.339 147 I CB -0.328 37.645 38.000 -0.044 0.000 1.039 147 I HN 0.177 nan 8.210 nan 0.000 0.409 148 L N -0.186 120.992 121.223 -0.074 0.000 2.141 148 L HA -0.167 4.173 4.340 0.001 0.000 0.209 148 L C 2.574 179.390 176.870 -0.090 0.000 1.094 148 L CA 1.308 56.093 54.840 -0.093 0.000 0.763 148 L CB -0.855 41.163 42.059 -0.069 0.000 0.908 148 L HN 0.267 nan 8.230 nan 0.000 0.437 149 T N -0.105 114.407 114.554 -0.070 0.000 2.777 149 T HA -0.123 4.228 4.350 0.001 0.000 0.266 149 T C 2.069 176.716 174.700 -0.087 0.000 1.040 149 T CA 1.225 63.284 62.100 -0.070 0.000 1.141 149 T CB -0.181 68.657 68.868 -0.049 0.000 0.868 149 T HN 0.432 nan 8.240 nan 0.000 0.444 150 A N 1.697 124.480 122.820 -0.062 0.000 1.858 150 A HA 0.126 4.446 4.320 0.001 0.000 0.216 150 A C 2.681 180.144 177.584 -0.201 0.000 1.190 150 A CA 1.920 53.943 52.037 -0.023 0.000 0.617 150 A CB -1.262 17.798 19.000 0.099 0.000 0.827 150 A HN 0.499 nan 8.150 nan 0.000 0.443 151 A N -0.824 121.741 122.820 -0.424 0.000 1.908 151 A HA -0.141 4.180 4.320 0.001 0.000 0.218 151 A C 2.506 179.837 177.584 -0.422 0.000 1.181 151 A CA 2.361 53.853 52.037 -0.908 0.000 0.627 151 A CB -1.012 17.683 19.000 -0.508 0.000 0.818 151 A HN 0.613 nan 8.150 nan 0.000 0.445 152 S N -0.820 114.745 115.700 -0.224 0.000 2.356 152 S HA -0.218 4.252 4.470 0.001 0.000 0.223 152 S C 2.191 176.665 174.600 -0.210 0.000 1.032 152 S CA 1.683 59.785 58.200 -0.164 0.000 1.005 152 S CB -0.351 62.785 63.200 -0.106 0.000 0.867 152 S HN 0.577 nan 8.310 nan 0.000 0.449 153 R N 0.714 121.098 120.500 -0.193 0.000 2.103 153 R HA -0.110 4.231 4.340 0.001 0.000 0.242 153 R C 1.786 177.924 176.300 -0.271 0.000 1.142 153 R CA 2.102 58.094 56.100 -0.180 0.000 0.960 153 R CB -0.408 29.822 30.300 -0.117 0.000 0.858 153 R HN 0.382 nan 8.270 nan 0.000 0.439 154 D N -0.387 119.788 120.400 -0.374 0.000 2.123 154 D HA -0.088 4.552 4.640 0.001 0.000 0.200 154 D C 1.795 177.429 176.300 -1.110 0.000 0.976 154 D CA 0.910 54.488 54.000 -0.705 0.000 0.831 154 D CB -0.010 40.460 40.800 -0.550 0.000 0.974 154 D HN 0.177 nan 8.370 nan 0.000 0.469 155 L N 0.704 121.527 121.223 -0.667 0.000 2.093 155 L HA -0.149 4.192 4.340 0.001 0.000 0.208 155 L C 1.753 178.474 176.870 -0.248 0.000 1.085 155 L CA 1.129 55.708 54.840 -0.436 0.000 0.755 155 L CB -0.102 41.790 42.059 -0.280 0.000 0.904 155 L HN -0.103 nan 8.230 nan 0.000 0.435 156 D N -0.602 119.664 120.400 -0.224 0.000 2.178 156 D HA -0.178 4.463 4.640 0.001 0.000 0.202 156 D C 2.098 178.351 176.300 -0.078 0.000 0.974 156 D CA 0.839 54.768 54.000 -0.118 0.000 0.841 156 D CB 0.021 40.748 40.800 -0.122 0.000 0.953 156 D HN 0.232 nan 8.370 nan 0.000 0.478 157 K N -0.180 120.109 120.400 -0.184 0.000 2.025 157 K HA -0.119 4.201 4.320 0.001 0.000 0.207 157 K C 1.860 178.407 176.600 -0.088 0.000 1.049 157 K CA 0.829 57.050 56.287 -0.110 0.000 0.933 157 K CB -0.084 32.284 32.500 -0.220 0.000 0.714 157 K HN -0.059 nan 8.250 nan 0.000 0.438 158 F N 1.522 121.269 119.950 -0.340 0.000 2.102 158 F HA -0.184 4.343 4.527 0.001 0.000 0.298 158 F C 2.284 177.880 175.800 -0.339 0.000 1.105 158 F CA 0.621 58.244 58.000 -0.628 0.000 1.239 158 F CB -1.353 37.112 39.000 -0.892 0.000 0.991 158 F HN 0.079 nan 8.300 nan 0.000 0.474 159 L N -0.238 121.022 121.223 0.062 0.000 2.013 159 L HA -0.243 4.097 4.340 0.001 0.000 0.212 159 L C 2.311 179.267 176.870 0.143 0.000 1.073 159 L CA 1.928 56.817 54.840 0.082 0.000 0.753 159 L CB -1.221 40.904 42.059 0.109 0.000 0.890 159 L HN 0.335 nan 8.230 nan 0.000 0.432 160 W N -0.019 121.267 121.300 -0.024 0.000 2.335 160 W HA -0.261 4.399 4.660 0.001 0.000 0.311 160 W C 2.294 178.916 176.519 0.172 0.000 1.213 160 W CA 1.928 59.284 57.345 0.019 0.000 1.274 160 W CB -0.967 28.453 29.460 -0.066 0.000 1.148 160 W HN 0.215 nan 8.180 nan 0.000 0.498 161 F N 0.191 120.008 119.950 -0.221 0.000 2.134 161 F HA -0.263 4.265 4.527 0.001 0.000 0.299 161 F C 2.383 178.084 175.800 -0.164 0.000 1.097 161 F CA 1.350 59.138 58.000 -0.354 0.000 1.264 161 F CB -0.495 38.484 39.000 -0.035 0.000 1.001 161 F HN -0.164 nan 8.300 nan 0.000 0.479 162 I N 0.210 120.863 120.570 0.137 0.000 2.113 162 I HA -0.300 3.871 4.170 0.001 0.000 0.238 162 I C 2.216 178.352 176.117 0.031 0.000 1.070 162 I CA 1.530 62.858 61.300 0.047 0.000 1.332 162 I CB -0.592 37.378 38.000 -0.051 0.000 1.044 162 I HN 0.140 nan 8.210 nan 0.000 0.402 163 E N 0.532 120.765 120.200 0.056 0.000 2.118 163 E HA -0.186 4.164 4.350 0.001 0.000 0.195 163 E C 2.216 178.851 176.600 0.058 0.000 0.992 163 E CA 1.490 57.934 56.400 0.073 0.000 0.804 163 E CB -0.082 29.690 29.700 0.121 0.000 0.741 163 E HN 0.376 nan 8.360 nan 0.000 0.458 164 S N 0.809 116.522 115.700 0.020 0.000 2.515 164 S HA -0.018 4.453 4.470 0.001 0.000 0.231 164 S C 1.321 175.903 174.600 -0.030 0.000 0.987 164 S CA 0.357 58.552 58.200 -0.008 0.000 0.936 164 S CB -0.003 63.119 63.200 -0.129 0.000 0.766 164 S HN 0.254 nan 8.310 nan 0.000 0.528 165 N N 0.837 119.516 118.700 -0.035 0.000 2.353 165 N HA 0.213 4.954 4.740 0.001 0.000 0.185 165 N C -0.018 175.489 175.510 -0.004 0.000 1.098 165 N CA 0.168 53.194 53.050 -0.039 0.000 0.872 165 N CB 0.307 38.756 38.487 -0.062 0.000 0.970 165 N HN 0.398 nan 8.380 nan 0.000 0.467 166 I N 1.979 122.558 120.570 0.015 0.000 2.416 166 I HA 0.027 4.197 4.170 0.001 0.000 0.288 166 I C 0.911 177.044 176.117 0.027 0.000 1.051 166 I CA -0.154 61.163 61.300 0.028 0.000 1.375 166 I CB 0.762 38.786 38.000 0.039 0.000 1.407 166 I HN -0.096 nan 8.210 nan 0.000 0.516 167 E N 0.000 120.215 120.200 0.025 0.000 2.725 167 E HA 0.000 4.350 4.350 0.001 0.000 0.291 167 E CA 0.000 56.414 56.400 0.023 0.000 0.976 167 E CB 0.000 29.713 29.700 0.021 0.000 0.812 167 E HN 0.000 nan 8.360 nan 0.000 0.440