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 3hdc_1_A DATA FIRST_RESID 20 DATA SEQUENCE SLAPGKAESD APLVRTGALA PNFKLPTLSG ENKSLAQYRG KIVLVNFWAS DATA SEQUENCE WCPYCRDEXP SXDRLVKSFP KGDLVVLAVN VEKRFPEKYR RAPVSFNFLS DATA SEQUENCE DATGQVQQRY GANRLPDTFI VDRKGIIRQR VTGGIEWDAP KVVSYLKSLE 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 20 S HA 0.000 nan 4.470 nan 0.000 0.327 20 S C 0.000 174.600 174.600 -0.001 0.000 1.055 20 S CA 0.000 58.200 58.200 -0.001 0.000 1.107 20 S CB 0.000 63.200 63.200 -0.001 0.000 0.593 21 L N 3.642 124.864 121.223 -0.001 0.000 2.307 21 L HA 0.744 5.084 4.340 0.001 0.000 0.282 21 L C 0.845 177.715 176.870 -0.001 0.000 1.051 21 L CA -0.791 54.048 54.840 -0.001 0.000 0.804 21 L CB 1.349 43.407 42.059 -0.001 0.000 1.197 21 L HN 0.716 nan 8.230 nan 0.000 0.431 22 A N 4.147 126.966 122.820 -0.000 0.000 2.407 22 A HA 0.586 4.906 4.320 0.001 0.000 0.248 22 A C -2.018 175.566 177.584 -0.000 0.000 1.082 22 A CA -0.902 51.135 52.037 -0.000 0.000 0.785 22 A CB -0.566 18.433 19.000 -0.000 0.000 1.020 22 A HN 0.580 nan 8.150 nan 0.000 0.489 23 P HA 0.537 nan 4.420 nan 0.000 0.274 23 P C 0.375 177.675 177.300 -0.000 0.000 1.246 23 P CA -0.085 63.015 63.100 -0.000 0.000 0.795 23 P CB 0.874 32.574 31.700 -0.000 0.000 1.006 24 G N -0.067 108.732 108.800 -0.000 0.000 3.107 24 G HA2 0.450 4.410 3.960 0.001 0.000 0.232 24 G HA3 0.450 4.410 3.960 0.001 0.000 0.232 24 G C -1.004 173.896 174.900 -0.000 0.000 1.339 24 G CA -0.918 44.182 45.100 -0.000 0.000 1.033 24 G HN 0.378 nan 8.290 nan 0.000 0.567 25 K N -0.137 120.263 120.400 -0.000 0.000 2.270 25 K HA 0.557 4.877 4.320 0.001 0.000 0.276 25 K C -0.172 176.428 176.600 -0.000 0.000 1.023 25 K CA 0.093 56.380 56.287 -0.000 0.000 0.955 25 K CB 1.416 33.916 32.500 -0.000 0.000 0.975 25 K HN 0.561 nan 8.250 nan 0.000 0.471 26 A N 2.785 125.604 122.820 -0.000 0.000 2.515 26 A HA 0.465 4.785 4.320 0.001 0.000 0.296 26 A C -1.263 176.320 177.584 -0.001 0.000 1.094 26 A CA -0.830 51.207 52.037 -0.001 0.000 0.718 26 A CB 1.311 20.311 19.000 -0.001 0.000 1.307 26 A HN 0.719 nan 8.150 nan 0.000 0.408 27 E N 0.293 120.492 120.200 -0.002 0.000 2.256 27 E HA 0.479 4.830 4.350 0.001 0.000 0.267 27 E C -0.631 175.967 176.600 -0.003 0.000 0.892 27 E CA -0.761 55.637 56.400 -0.002 0.000 0.775 27 E CB 2.052 31.750 29.700 -0.002 0.000 1.207 27 E HN 0.562 nan 8.360 nan 0.000 0.420 28 S N 0.708 116.406 115.700 -0.003 0.000 2.560 28 S HA -0.043 4.427 4.470 0.001 0.000 0.284 28 S C 0.114 174.711 174.600 -0.006 0.000 1.327 28 S CA 0.019 58.216 58.200 -0.005 0.000 1.055 28 S CB 0.350 63.546 63.200 -0.006 0.000 0.868 28 S HN 0.532 nan 8.310 nan 0.000 0.506 29 D N 2.355 122.751 120.400 -0.007 0.000 2.559 29 D HA 0.460 5.101 4.640 0.001 0.000 0.234 29 D C -0.290 176.002 176.300 -0.012 0.000 1.226 29 D CA -0.125 53.870 54.000 -0.008 0.000 0.830 29 D CB 0.177 40.973 40.800 -0.007 0.000 1.028 29 D HN 0.581 nan 8.370 nan 0.000 0.492 30 A N 0.929 123.741 122.820 -0.015 0.000 2.350 30 A HA 0.715 5.035 4.320 0.001 0.000 0.324 30 A C -2.255 175.313 177.584 -0.027 0.000 1.118 30 A CA -1.119 50.905 52.037 -0.022 0.000 0.783 30 A CB 0.858 19.845 19.000 -0.022 0.000 1.236 30 A HN 0.139 nan 8.150 nan 0.000 0.457 31 P HA 0.433 nan 4.420 nan 0.000 0.275 31 P C -0.786 176.478 177.300 -0.060 0.000 1.266 31 P CA -0.315 62.759 63.100 -0.045 0.000 0.793 31 P CB 0.405 32.074 31.700 -0.052 0.000 1.074 32 L N -0.096 121.088 121.223 -0.064 0.000 2.343 32 L HA 0.589 4.929 4.340 0.001 0.000 0.275 32 L C 0.207 177.011 176.870 -0.110 0.000 1.056 32 L CA -0.933 53.869 54.840 -0.064 0.000 0.804 32 L CB 1.541 43.575 42.059 -0.041 0.000 1.203 32 L HN 0.101 nan 8.230 nan 0.000 0.440 33 V N 4.151 124.009 119.914 -0.094 0.000 2.567 33 V HA 0.548 4.669 4.120 0.001 0.000 0.298 33 V C -0.990 175.098 176.094 -0.010 0.000 1.047 33 V CA -0.274 61.947 62.300 -0.131 0.000 0.880 33 V CB 1.793 33.464 31.823 -0.252 0.000 1.009 33 V HN 0.819 nan 8.190 nan 0.000 0.429 34 R N 3.903 124.413 120.500 0.015 0.000 2.538 34 R HA 0.515 4.855 4.340 0.001 0.000 0.292 34 R C -0.555 175.802 176.300 0.095 0.000 1.008 34 R CA -0.715 55.419 56.100 0.057 0.000 0.896 34 R CB 2.340 32.659 30.300 0.032 0.000 1.187 34 R HN 0.725 nan 8.270 nan 0.000 0.440 35 T N 1.032 115.658 114.554 0.119 0.000 2.928 35 T HA 0.211 4.561 4.350 0.001 0.000 0.305 35 T C 1.301 176.056 174.700 0.092 0.000 1.035 35 T CA 1.590 63.766 62.100 0.126 0.000 1.145 35 T CB 0.890 69.828 68.868 0.116 0.000 0.963 35 T HN 0.914 nan 8.240 nan 0.000 0.545 36 G N 1.243 110.099 108.800 0.095 0.000 2.195 36 G HA2 -0.005 3.955 3.960 0.001 0.000 0.246 36 G HA3 -0.005 3.955 3.960 0.001 0.000 0.246 36 G C 0.113 175.049 174.900 0.059 0.000 0.984 36 G CA 0.017 45.160 45.100 0.073 0.000 0.633 36 G HN 1.154 nan 8.290 nan 0.000 0.525 37 A N -0.329 122.527 122.820 0.061 0.000 2.386 37 A HA 0.862 5.182 4.320 0.001 0.000 0.308 37 A C 0.268 177.880 177.584 0.048 0.000 1.128 37 A CA -0.694 51.369 52.037 0.043 0.000 0.789 37 A CB 1.017 20.033 19.000 0.027 0.000 1.325 37 A HN 0.793 nan 8.150 nan 0.000 0.437 38 L N 1.300 122.544 121.223 0.035 0.000 2.490 38 L HA 0.295 4.635 4.340 0.001 0.000 0.274 38 L C 1.130 178.020 176.870 0.032 0.000 1.201 38 L CA -0.176 54.687 54.840 0.038 0.000 0.869 38 L CB 0.577 42.651 42.059 0.026 0.000 1.123 38 L HN 0.842 nan 8.230 nan 0.000 0.484 39 A N 5.478 128.337 122.820 0.064 0.000 2.445 39 A HA 0.402 4.722 4.320 0.001 0.000 0.242 39 A C -2.162 175.439 177.584 0.029 0.000 1.075 39 A CA -1.092 50.987 52.037 0.070 0.000 0.777 39 A CB -0.436 18.688 19.000 0.207 0.000 1.013 39 A HN 0.500 nan 8.150 nan 0.000 0.493 40 P HA 0.056 nan 4.420 nan 0.000 0.263 40 P C -0.384 177.044 177.300 0.214 0.000 1.195 40 P CA -0.065 63.003 63.100 -0.054 0.000 0.762 40 P CB 0.306 31.794 31.700 -0.353 0.000 0.799 41 N N 2.842 121.629 118.700 0.145 0.000 2.479 41 N HA 0.309 5.049 4.740 0.001 0.000 0.257 41 N C -0.201 175.489 175.510 0.300 0.000 1.232 41 N CA 0.465 53.595 53.050 0.134 0.000 0.920 41 N CB 0.006 38.523 38.487 0.051 0.000 1.105 41 N HN 0.370 nan 8.380 nan 0.000 0.444 42 F N -1.815 118.203 119.950 0.114 0.000 2.693 42 F HA 0.545 5.072 4.527 0.000 0.000 0.309 42 F C -0.925 174.920 175.800 0.074 0.000 1.129 42 F CA -1.184 56.879 58.000 0.105 0.000 0.948 42 F CB 1.585 40.676 39.000 0.151 0.000 1.315 42 F HN 0.183 nan 8.300 nan 0.000 0.447 43 K N 3.155 123.702 120.400 0.245 0.000 2.535 43 K HA 0.769 5.089 4.320 0.001 0.000 0.250 43 K C -2.301 174.428 176.600 0.215 0.000 0.948 43 K CA -0.533 55.831 56.287 0.129 0.000 0.796 43 K CB 1.975 34.504 32.500 0.048 0.000 1.216 43 K HN 0.904 nan 8.250 nan 0.000 0.432 44 L N 4.106 125.457 121.223 0.214 0.000 2.376 44 L HA 0.605 4.945 4.340 0.001 0.000 0.258 44 L C -2.412 174.530 176.870 0.120 0.000 1.013 44 L CA -2.425 52.524 54.840 0.182 0.000 0.822 44 L CB 2.631 44.828 42.059 0.230 0.000 1.388 44 L HN 0.586 nan 8.230 nan 0.000 0.413 45 P HA 0.117 nan 4.420 nan 0.000 0.276 45 P C -0.475 176.853 177.300 0.048 0.000 1.230 45 P CA -0.189 62.943 63.100 0.055 0.000 0.776 45 P CB 0.886 32.609 31.700 0.038 0.000 0.888 46 T N 0.023 114.597 114.554 0.034 0.000 2.793 46 T HA 0.238 4.588 4.350 0.001 0.000 0.299 46 T C 1.638 176.311 174.700 -0.045 0.000 1.038 46 T CA -0.596 61.515 62.100 0.019 0.000 0.948 46 T CB -0.091 68.797 68.868 0.033 0.000 1.231 46 T HN 0.190 nan 8.240 nan 0.000 0.538 47 L N 0.630 121.810 121.223 -0.072 0.000 2.201 47 L HA -0.000 4.340 4.340 0.001 0.000 0.212 47 L C 2.701 179.534 176.870 -0.062 0.000 1.105 47 L CA 1.257 56.016 54.840 -0.134 0.000 0.775 47 L CB -0.563 41.427 42.059 -0.116 0.000 0.913 47 L HN 0.873 nan 8.230 nan 0.000 0.440 48 S N -1.073 114.613 115.700 -0.024 0.000 2.556 48 S HA 0.233 4.703 4.470 0.001 0.000 0.216 48 S C 1.456 176.053 174.600 -0.005 0.000 0.970 48 S CA 0.219 58.414 58.200 -0.008 0.000 0.912 48 S CB 0.473 63.674 63.200 0.003 0.000 0.790 48 S HN 0.480 nan 8.310 nan 0.000 0.504 49 G N 1.378 110.173 108.800 -0.008 0.000 2.160 49 G HA2 -0.307 3.654 3.960 0.001 0.000 0.251 49 G HA3 -0.307 3.654 3.960 0.001 0.000 0.251 49 G C -0.202 174.702 174.900 0.007 0.000 1.008 49 G CA 0.435 45.535 45.100 0.001 0.000 0.724 49 G HN 0.786 nan 8.290 nan 0.000 0.514 50 E N -0.179 120.026 120.200 0.009 0.000 2.283 50 E HA 0.458 4.808 4.350 0.001 0.000 0.267 50 E C -0.256 176.356 176.600 0.020 0.000 1.045 50 E CA -0.932 55.475 56.400 0.011 0.000 0.884 50 E CB 0.461 30.167 29.700 0.010 0.000 1.106 50 E HN 0.136 nan 8.360 nan 0.000 0.408 51 N N 2.199 120.909 118.700 0.017 0.000 2.430 51 N HA 0.311 5.052 4.740 0.001 0.000 0.292 51 N C -1.276 174.246 175.510 0.019 0.000 1.051 51 N CA -0.348 52.718 53.050 0.027 0.000 0.917 51 N CB 1.506 40.006 38.487 0.020 0.000 1.164 51 N HN 0.324 nan 8.380 nan 0.000 0.484 52 K N 0.141 120.568 120.400 0.045 0.000 2.316 52 K HA 0.544 4.864 4.320 0.001 0.000 0.251 52 K C -0.654 175.946 176.600 -0.001 0.000 0.934 52 K CA -0.759 55.551 56.287 0.038 0.000 0.802 52 K CB 1.647 34.227 32.500 0.134 0.000 1.171 52 K HN 0.678 nan 8.250 nan 0.000 0.426 53 S N 1.521 117.163 115.700 -0.097 0.000 2.607 53 S HA 0.283 4.753 4.470 0.001 0.000 0.303 53 S C 0.538 174.968 174.600 -0.283 0.000 1.086 53 S CA -0.834 57.227 58.200 -0.230 0.000 0.995 53 S CB 1.375 64.462 63.200 -0.188 0.000 1.084 53 S HN 0.569 nan 8.310 nan 0.000 0.507 54 L N 1.794 122.657 121.223 -0.600 0.000 2.056 54 L HA 0.195 4.536 4.340 0.001 0.000 0.207 54 L C 2.517 179.318 176.870 -0.115 0.000 1.078 54 L CA 2.441 57.055 54.840 -0.378 0.000 0.749 54 L CB -1.440 40.286 42.059 -0.556 0.000 0.901 54 L HN 0.963 nan 8.230 nan 0.000 0.433 55 A N -0.438 122.286 122.820 -0.159 0.000 2.019 55 A HA -0.243 4.077 4.320 0.001 0.000 0.219 55 A C 2.165 179.673 177.584 -0.127 0.000 1.164 55 A CA 1.430 53.407 52.037 -0.099 0.000 0.644 55 A CB -0.726 18.220 19.000 -0.089 0.000 0.805 55 A HN 0.779 nan 8.150 nan 0.000 0.449 56 Q N -1.864 117.798 119.800 -0.231 0.000 2.364 56 Q HA -0.147 4.193 4.340 0.001 0.000 0.207 56 Q C 0.776 176.512 176.000 -0.439 0.000 0.970 56 Q CA 1.454 57.040 55.803 -0.362 0.000 0.888 56 Q CB -0.470 27.971 28.738 -0.496 0.000 0.951 56 Q HN 0.701 nan 8.270 nan 0.000 0.469 57 Y N 0.859 121.111 120.300 -0.080 0.000 2.461 57 Y HA 0.270 4.821 4.550 0.001 0.000 0.277 57 Y C 0.326 176.199 175.900 -0.046 0.000 1.182 57 Y CA -0.640 57.422 58.100 -0.063 0.000 1.276 57 Y CB 0.286 38.701 38.460 -0.074 0.000 1.087 57 Y HN -0.063 nan 8.280 nan 0.000 0.519 58 R N 0.683 121.211 120.500 0.047 0.000 2.583 58 R HA 0.092 4.432 4.340 0.001 0.000 0.274 58 R C 1.339 177.659 176.300 0.034 0.000 0.998 58 R CA 1.103 57.223 56.100 0.032 0.000 1.081 58 R CB -0.251 30.051 30.300 0.003 0.000 0.940 58 R HN 0.646 nan 8.270 nan 0.000 0.413 59 G N 1.720 110.542 108.800 0.036 0.000 2.213 59 G HA2 -0.271 3.690 3.960 0.001 0.000 0.226 59 G HA3 -0.271 3.690 3.960 0.001 0.000 0.226 59 G C -0.014 174.912 174.900 0.044 0.000 0.992 59 G CA 0.194 45.314 45.100 0.033 0.000 0.632 59 G HN 0.484 nan 8.290 nan 0.000 0.511 60 K N -0.217 120.218 120.400 0.057 0.000 2.340 60 K HA 0.739 5.060 4.320 0.001 0.000 0.244 60 K C 0.012 176.622 176.600 0.016 0.000 0.973 60 K CA -1.023 55.291 56.287 0.045 0.000 0.828 60 K CB 2.039 34.580 32.500 0.067 0.000 1.226 60 K HN 0.143 nan 8.250 nan 0.000 0.437 61 I N 2.104 122.661 120.570 -0.021 0.000 2.496 61 I HA 0.131 4.301 4.170 0.001 0.000 0.285 61 I C -0.525 175.530 176.117 -0.105 0.000 1.080 61 I CA -0.572 60.697 61.300 -0.051 0.000 1.404 61 I CB 0.876 38.826 38.000 -0.083 0.000 1.403 61 I HN 0.111 nan 8.210 nan 0.000 0.539 62 V N 7.477 127.344 119.914 -0.077 0.000 2.540 62 V HA 0.375 4.496 4.120 0.001 0.000 0.302 62 V C -0.081 175.946 176.094 -0.113 0.000 1.035 62 V CA -0.663 61.558 62.300 -0.132 0.000 0.873 62 V CB 1.918 33.687 31.823 -0.091 0.000 0.992 62 V HN 0.455 nan 8.190 nan 0.000 0.428 63 L N 4.995 126.090 121.223 -0.213 0.000 2.255 63 L HA 0.469 4.809 4.340 0.001 0.000 0.289 63 L C -0.417 176.314 176.870 -0.231 0.000 1.046 63 L CA -0.620 54.077 54.840 -0.239 0.000 0.816 63 L CB 1.493 43.271 42.059 -0.468 0.000 1.197 63 L HN 0.390 nan 8.230 nan 0.000 0.427 64 V N 3.147 122.999 119.914 -0.103 0.000 2.353 64 V HA 0.145 4.265 4.120 0.001 0.000 0.264 64 V C 0.106 176.046 176.094 -0.257 0.000 1.049 64 V CA -0.366 61.819 62.300 -0.192 0.000 0.896 64 V CB 0.902 32.630 31.823 -0.158 0.000 1.025 64 V HN 0.719 nan 8.190 nan 0.000 0.475 65 N N 4.367 122.822 118.700 -0.408 0.000 2.392 65 N HA 0.541 5.281 4.740 0.001 0.000 0.283 65 N C -1.204 174.114 175.510 -0.320 0.000 1.003 65 N CA -0.428 52.450 53.050 -0.288 0.000 0.892 65 N CB 1.012 39.278 38.487 -0.368 0.000 1.193 65 N HN 0.343 nan 8.380 nan 0.000 0.487 66 F N 3.763 123.759 119.950 0.078 0.000 2.420 66 F HA 0.571 5.098 4.527 0.000 0.000 0.342 66 F C -0.082 175.797 175.800 0.132 0.000 1.113 66 F CA -0.445 57.598 58.000 0.073 0.000 1.059 66 F CB 0.887 39.899 39.000 0.020 0.000 1.128 66 F HN 0.390 nan 8.300 nan 0.000 0.475 67 W N 1.750 123.042 121.300 -0.013 0.000 3.074 67 W HA 0.865 5.525 4.660 0.001 0.000 0.332 67 W C -2.153 174.194 176.519 -0.287 0.000 1.253 67 W CA -1.927 55.323 57.345 -0.158 0.000 1.180 67 W CB 1.198 30.550 29.460 -0.181 0.000 1.445 67 W HN 0.735 nan 8.180 nan 0.000 0.573 68 A N 1.068 123.593 122.820 -0.492 0.000 2.475 68 A HA 0.535 4.855 4.320 0.001 0.000 0.301 68 A C 0.671 177.857 177.584 -0.663 0.000 1.059 68 A CA 0.056 51.529 52.037 -0.941 0.000 0.710 68 A CB 1.588 19.743 19.000 -1.408 0.000 1.288 68 A HN 1.025 nan 8.150 nan 0.000 0.408 69 S N 0.832 116.172 115.700 -0.600 0.000 2.447 69 S HA -0.132 4.338 4.470 0.001 0.000 0.233 69 S C 1.314 175.892 174.600 -0.037 0.000 1.006 69 S CA 1.406 59.513 58.200 -0.156 0.000 0.957 69 S CB -0.527 62.630 63.200 -0.073 0.000 0.773 69 S HN 1.054 nan 8.310 nan 0.000 0.507 70 W N 0.474 121.762 121.300 -0.020 0.000 3.047 70 W HA 0.405 5.065 4.660 0.000 0.000 0.250 70 W C 0.580 177.086 176.519 -0.022 0.000 1.314 70 W CA -0.678 56.657 57.345 -0.015 0.000 1.540 70 W CB -1.076 28.359 29.460 -0.040 0.000 1.127 70 W HN 0.314 nan 8.180 nan 0.000 0.679 71 C N 6.043 125.195 119.300 -0.246 0.000 2.303 71 C HA 0.262 4.723 4.460 0.001 0.000 0.341 71 C C 0.092 175.004 174.990 -0.130 0.000 1.244 71 C CA -2.113 56.796 59.018 -0.182 0.000 1.765 71 C CB 0.591 28.056 27.740 -0.457 0.000 2.379 71 C HN 0.001 nan 8.230 nan 0.000 0.530 72 P HA -0.128 nan 4.420 nan 0.000 0.218 72 P C 0.729 177.917 177.300 -0.187 0.000 1.149 72 P CA 1.751 64.704 63.100 -0.244 0.000 0.817 72 P CB -0.053 31.396 31.700 -0.419 0.000 0.785 73 Y N -0.467 119.867 120.300 0.057 0.000 2.314 73 Y HA -0.092 4.459 4.550 0.000 0.000 0.293 73 Y C 2.848 178.779 175.900 0.051 0.000 1.129 73 Y CA -0.022 58.108 58.100 0.050 0.000 1.201 73 Y CB -2.029 36.458 38.460 0.044 0.000 0.999 73 Y HN 0.030 nan 8.280 nan 0.000 0.541 74 C N 0.165 119.546 119.300 0.135 0.000 2.432 74 C HA -0.162 4.298 4.460 0.001 0.000 0.277 74 C C 2.736 177.773 174.990 0.078 0.000 1.249 74 C CA 0.937 60.015 59.018 0.100 0.000 1.725 74 C CB -0.958 26.836 27.740 0.089 0.000 2.028 74 C HN 0.507 nan 8.230 nan 0.000 0.477 75 R N 0.848 121.398 120.500 0.085 0.000 2.075 75 R HA -0.107 4.234 4.340 0.001 0.000 0.232 75 R C 1.663 178.028 176.300 0.108 0.000 1.126 75 R CA 1.521 57.688 56.100 0.112 0.000 0.963 75 R CB -0.473 29.901 30.300 0.122 0.000 0.858 75 R HN 0.536 nan 8.270 nan 0.000 0.435 76 D N 0.872 121.340 120.400 0.113 0.000 2.178 76 D HA -0.114 4.527 4.640 0.001 0.000 0.201 76 D C 0.860 177.241 176.300 0.135 0.000 0.980 76 D CA 1.064 55.138 54.000 0.124 0.000 0.842 76 D CB -0.091 40.803 40.800 0.157 0.000 0.948 76 D HN 0.505 nan 8.370 nan 0.000 0.472 83 R N 0.504 121.052 120.500 0.080 0.000 2.081 83 R HA -0.006 4.334 4.340 0.001 0.000 0.235 83 R C 2.177 178.547 176.300 0.117 0.000 1.131 83 R CA 1.409 57.557 56.100 0.080 0.000 0.960 83 R CB -0.348 30.004 30.300 0.086 0.000 0.856 83 R HN 0.250 nan 8.270 nan 0.000 0.436 84 L N 0.875 122.188 121.223 0.150 0.000 1.989 84 L HA -0.177 4.164 4.340 0.001 0.000 0.211 84 L C 2.135 179.108 176.870 0.172 0.000 1.071 84 L CA 1.681 56.636 54.840 0.192 0.000 0.749 84 L CB -0.444 41.724 42.059 0.181 0.000 0.890 84 L HN -0.099 nan 8.230 nan 0.000 0.431 85 V N -0.330 119.626 119.914 0.070 0.000 2.343 85 V HA -0.296 3.824 4.120 0.001 0.000 0.247 85 V C 2.542 178.684 176.094 0.080 0.000 1.051 85 V CA 2.159 64.469 62.300 0.016 0.000 1.036 85 V CB -0.685 31.135 31.823 -0.006 0.000 0.654 85 V HN 0.462 nan 8.190 nan 0.000 0.451 86 K N 0.647 121.085 120.400 0.063 0.000 2.362 86 K HA -0.089 4.231 4.320 0.001 0.000 0.200 86 K C 2.223 178.876 176.600 0.088 0.000 1.046 86 K CA 1.370 57.687 56.287 0.049 0.000 0.952 86 K CB -0.189 32.316 32.500 0.007 0.000 0.753 86 K HN 0.640 nan 8.250 nan 0.000 0.466 87 S N -0.105 115.682 115.700 0.145 0.000 2.470 87 S HA 0.037 4.508 4.470 0.001 0.000 0.225 87 S C 0.556 175.231 174.600 0.125 0.000 1.006 87 S CA -0.150 58.125 58.200 0.124 0.000 0.934 87 S CB -0.123 63.154 63.200 0.129 0.000 0.778 87 S HN -0.025 nan 8.310 nan 0.000 0.517 88 F N 2.966 122.920 119.950 0.007 0.000 2.380 88 F HA 0.526 5.054 4.527 0.001 0.000 0.325 88 F C -2.124 173.675 175.800 -0.002 0.000 1.136 88 F CA -2.248 55.755 58.000 0.005 0.000 1.171 88 F CB -0.081 38.921 39.000 0.004 0.000 1.230 88 F HN -0.031 nan 8.300 nan 0.000 0.554 89 P HA -0.056 nan 4.420 nan 0.000 0.265 89 P C -0.933 176.428 177.300 0.102 0.000 1.187 89 P CA -0.159 62.992 63.100 0.085 0.000 0.766 89 P CB 0.332 32.068 31.700 0.060 0.000 0.820 90 K N 2.359 122.796 120.400 0.061 0.000 2.504 90 K HA 0.126 4.447 4.320 0.001 0.000 0.278 90 K C 1.290 177.918 176.600 0.047 0.000 1.025 90 K CA 1.215 57.530 56.287 0.046 0.000 1.093 90 K CB -0.830 31.686 32.500 0.027 0.000 0.873 90 K HN 0.746 nan 8.250 nan 0.000 0.483 91 G N 3.709 112.530 108.800 0.035 0.000 2.184 91 G HA2 -0.292 3.669 3.960 0.001 0.000 0.264 91 G HA3 -0.292 3.669 3.960 0.001 0.000 0.264 91 G C 0.560 175.480 174.900 0.034 0.000 0.975 91 G CA 0.503 45.622 45.100 0.030 0.000 0.642 91 G HN 0.794 nan 8.290 nan 0.000 0.536 92 D N -0.721 119.718 120.400 0.065 0.000 2.183 92 D HA 0.149 4.789 4.640 0.001 0.000 0.203 92 D C 1.048 177.346 176.300 -0.004 0.000 0.969 92 D CA 0.906 54.958 54.000 0.087 0.000 0.842 92 D CB 0.160 41.087 40.800 0.211 0.000 0.957 92 D HN 0.492 nan 8.370 nan 0.000 0.484 93 L N 0.563 121.721 121.223 -0.108 0.000 2.333 93 L HA 0.423 4.763 4.340 0.001 0.000 0.280 93 L C -1.218 175.508 176.870 -0.240 0.000 1.004 93 L CA -0.710 53.953 54.840 -0.294 0.000 0.820 93 L CB 2.048 43.708 42.059 -0.664 0.000 1.247 93 L HN -0.335 nan 8.230 nan 0.000 0.416 94 V N 5.661 125.410 119.914 -0.276 0.000 2.495 94 V HA 0.529 4.650 4.120 0.001 0.000 0.298 94 V C -0.466 175.410 176.094 -0.364 0.000 1.031 94 V CA -0.739 61.352 62.300 -0.349 0.000 0.871 94 V CB 1.969 33.453 31.823 -0.565 0.000 0.988 94 V HN 0.506 nan 8.190 nan 0.000 0.432 95 V N 6.379 126.094 119.914 -0.332 0.000 2.370 95 V HA 0.427 4.547 4.120 0.001 0.000 0.279 95 V C -0.123 175.764 176.094 -0.345 0.000 1.029 95 V CA -0.421 61.654 62.300 -0.376 0.000 0.870 95 V CB 1.550 33.110 31.823 -0.439 0.000 0.984 95 V HN 0.627 nan 8.190 nan 0.000 0.451 96 L N 5.058 126.093 121.223 -0.312 0.000 2.283 96 L HA 0.590 4.931 4.340 0.001 0.000 0.281 96 L C 0.548 177.289 176.870 -0.215 0.000 1.033 96 L CA -0.392 54.332 54.840 -0.194 0.000 0.848 96 L CB 1.241 43.265 42.059 -0.060 0.000 1.226 96 L HN 0.711 nan 8.230 nan 0.000 0.429 97 A N 4.324 127.053 122.820 -0.153 0.000 2.798 97 A HA 0.470 4.790 4.320 0.001 0.000 0.316 97 A C 0.018 177.847 177.584 0.409 0.000 1.506 97 A CA -0.376 51.645 52.037 -0.026 0.000 1.162 97 A CB 0.073 18.938 19.000 -0.225 0.000 1.138 97 A HN 0.416 nan 8.150 nan 0.000 0.532 98 V N 3.602 123.587 119.914 0.119 0.000 2.387 98 V HA 0.037 4.157 4.120 0.001 0.000 0.260 98 V C 0.617 176.699 176.094 -0.020 0.000 1.054 98 V CA -0.331 61.975 62.300 0.010 0.000 0.967 98 V CB 0.032 31.602 31.823 -0.422 0.000 1.036 98 V HN 0.897 nan 8.190 nan 0.000 0.481 99 N N 3.612 122.248 118.700 -0.106 0.000 2.488 99 N HA 0.220 4.960 4.740 0.001 0.000 0.274 99 N C 0.716 175.995 175.510 -0.384 0.000 1.111 99 N CA -0.331 52.246 53.050 -0.788 0.000 0.974 99 N CB 1.692 39.664 38.487 -0.857 0.000 1.089 99 N HN 0.465 nan 8.380 nan 0.000 0.465 100 V N -0.477 119.185 119.914 -0.420 0.000 3.647 100 V HA 0.274 4.394 4.120 0.001 0.000 0.279 100 V C 0.281 176.297 176.094 -0.130 0.000 1.314 100 V CA 0.097 62.298 62.300 -0.165 0.000 1.125 100 V CB -0.996 30.774 31.823 -0.090 0.000 0.907 100 V HN 0.580 nan 8.190 nan 0.000 0.434 101 E N 0.966 121.036 120.200 -0.215 0.000 2.373 101 E HA 0.186 4.536 4.350 0.001 0.000 0.263 101 E C 0.743 177.312 176.600 -0.052 0.000 1.073 101 E CA -0.127 56.209 56.400 -0.106 0.000 0.894 101 E CB 1.500 31.099 29.700 -0.168 0.000 1.008 101 E HN 0.297 nan 8.360 nan 0.000 0.420 102 K N 2.024 122.418 120.400 -0.010 0.000 2.032 102 K HA -0.189 4.131 4.320 0.001 0.000 0.209 102 K C 0.699 177.308 176.600 0.014 0.000 1.048 102 K CA 1.347 57.637 56.287 0.004 0.000 0.927 102 K CB 0.206 32.710 32.500 0.007 0.000 0.712 102 K HN 0.338 nan 8.250 nan 0.000 0.441 103 R N -0.068 120.436 120.500 0.008 0.000 2.562 103 R HA 0.157 4.497 4.340 0.001 0.000 0.298 103 R C -1.260 175.054 176.300 0.024 0.000 0.961 103 R CA -0.730 55.393 56.100 0.037 0.000 0.881 103 R CB 0.720 31.041 30.300 0.036 0.000 1.159 103 R HN 0.009 nan 8.270 nan 0.000 0.450 104 F N 6.217 126.135 119.950 -0.053 0.000 2.538 104 F HA 0.248 4.776 4.527 0.000 0.000 0.371 104 F C -1.675 174.101 175.800 -0.041 0.000 1.087 104 F CA -1.748 56.202 58.000 -0.084 0.000 1.250 104 F CB 0.743 39.714 39.000 -0.049 0.000 1.110 104 F HN 0.473 nan 8.300 nan 0.000 0.570 105 P HA -0.028 nan 4.420 nan 0.000 0.269 105 P C 0.414 177.764 177.300 0.082 0.000 1.263 105 P CA 0.213 63.183 63.100 -0.217 0.000 0.813 105 P CB 0.829 32.386 31.700 -0.238 0.000 0.868 106 E N 4.647 124.949 120.200 0.170 0.000 2.147 106 E HA -0.244 4.106 4.350 0.001 0.000 0.199 106 E C 1.004 177.714 176.600 0.183 0.000 1.005 106 E CA 1.674 58.201 56.400 0.213 0.000 0.810 106 E CB 0.047 29.822 29.700 0.125 0.000 0.736 106 E HN 0.389 nan 8.360 nan 0.000 0.460 107 K N -0.689 119.777 120.400 0.109 0.000 2.152 107 K HA -0.168 4.152 4.320 0.001 0.000 0.206 107 K C 2.028 178.593 176.600 -0.058 0.000 1.048 107 K CA 1.426 57.705 56.287 -0.014 0.000 0.933 107 K CB -0.264 32.161 32.500 -0.125 0.000 0.721 107 K HN 0.249 nan 8.250 nan 0.000 0.447 108 Y N 0.748 121.080 120.300 0.053 0.000 2.583 108 Y HA -0.018 4.532 4.550 0.001 0.000 0.293 108 Y C 1.844 177.814 175.900 0.117 0.000 1.157 108 Y CA 0.552 58.663 58.100 0.017 0.000 1.315 108 Y CB -0.026 38.313 38.460 -0.201 0.000 1.021 108 Y HN -0.017 nan 8.280 nan 0.000 0.536 109 R N -0.017 120.669 120.500 0.309 0.000 2.148 109 R HA -0.059 4.281 4.340 0.001 0.000 0.227 109 R C 1.273 177.667 176.300 0.158 0.000 1.103 109 R CA 1.043 57.271 56.100 0.214 0.000 0.983 109 R CB -0.120 30.269 30.300 0.149 0.000 0.874 109 R HN 0.251 nan 8.270 nan 0.000 0.451 110 R N 0.170 120.738 120.500 0.113 0.000 2.546 110 R HA 0.279 4.619 4.340 0.001 0.000 0.320 110 R C -0.495 175.839 176.300 0.056 0.000 1.021 110 R CA -0.297 55.845 56.100 0.070 0.000 1.088 110 R CB 1.321 31.642 30.300 0.034 0.000 1.278 110 R HN 0.023 nan 8.270 nan 0.000 0.557 111 A N 2.558 125.441 122.820 0.105 0.000 2.450 111 A HA 0.234 4.554 4.320 0.001 0.000 0.255 111 A C -1.765 175.848 177.584 0.047 0.000 1.096 111 A CA -1.034 51.050 52.037 0.079 0.000 0.778 111 A CB -0.006 19.104 19.000 0.183 0.000 1.031 111 A HN 0.054 nan 8.150 nan 0.000 0.494 112 P HA 0.189 nan 4.420 nan 0.000 0.220 112 P C -0.380 176.828 177.300 -0.153 0.000 1.778 112 P CA 0.143 63.204 63.100 -0.065 0.000 0.912 112 P CB -0.772 30.894 31.700 -0.055 0.000 1.861 113 V N -3.383 116.387 119.914 -0.240 0.000 2.919 113 V HA 0.540 4.660 4.120 0.001 0.000 0.316 113 V C 0.535 176.272 176.094 -0.595 0.000 1.077 113 V CA -0.796 61.168 62.300 -0.560 0.000 0.977 113 V CB 1.824 33.049 31.823 -0.997 0.000 1.039 113 V HN -0.099 nan 8.190 nan 0.000 0.441 114 S N 3.260 118.561 115.700 -0.666 0.000 3.513 114 S HA 0.540 5.010 4.470 0.001 0.000 0.209 114 S C -0.736 173.700 174.600 -0.273 0.000 1.446 114 S CA -0.128 57.850 58.200 -0.371 0.000 1.150 114 S CB -1.219 61.860 63.200 -0.200 0.000 1.266 114 S HN 0.516 nan 8.310 nan 0.000 0.502 115 F N 1.262 120.972 119.950 -0.399 0.000 2.522 115 F HA 0.445 4.972 4.527 0.000 0.000 0.324 115 F C 0.516 175.982 175.800 -0.557 0.000 1.077 115 F CA -2.351 55.306 58.000 -0.572 0.000 0.944 115 F CB 0.698 39.144 39.000 -0.923 0.000 1.175 115 F HN 0.028 nan 8.300 nan 0.000 0.468 116 N N 2.326 120.896 118.700 -0.216 0.000 2.500 116 N HA 0.188 4.928 4.740 0.001 0.000 0.236 116 N C -1.157 174.308 175.510 -0.075 0.000 1.022 116 N CA -0.133 52.838 53.050 -0.132 0.000 0.935 116 N CB 0.526 38.967 38.487 -0.077 0.000 1.147 116 N HN 0.235 nan 8.380 nan 0.000 0.512 117 F N 2.157 122.186 119.950 0.131 0.000 2.456 117 F HA 0.322 4.850 4.527 0.000 0.000 0.358 117 F C 0.827 176.689 175.800 0.103 0.000 1.095 117 F CA -0.198 57.928 58.000 0.210 0.000 1.216 117 F CB 0.567 39.730 39.000 0.272 0.000 1.125 117 F HN 0.120 nan 8.300 nan 0.000 0.549 118 L N 1.787 123.241 121.223 0.385 0.000 2.333 118 L HA 0.586 4.926 4.340 0.001 0.000 0.263 118 L C -0.272 176.733 176.870 0.224 0.000 1.014 118 L CA -0.907 54.059 54.840 0.211 0.000 0.820 118 L CB 2.264 44.429 42.059 0.177 0.000 1.352 118 L HN 0.480 nan 8.230 nan 0.000 0.421 119 S N -0.342 115.441 115.700 0.137 0.000 2.532 119 S HA 0.399 4.869 4.470 0.001 0.000 0.301 119 S C -1.123 173.528 174.600 0.085 0.000 1.083 119 S CA -0.455 57.825 58.200 0.135 0.000 1.025 119 S CB 1.475 64.751 63.200 0.126 0.000 1.056 119 S HN 0.659 nan 8.310 nan 0.000 0.494 120 D N 3.150 123.585 120.400 0.059 0.000 2.634 120 D HA 0.544 5.185 4.640 0.001 0.000 0.318 120 D C 0.881 177.203 176.300 0.037 0.000 1.226 120 D CA -0.201 53.829 54.000 0.050 0.000 0.899 120 D CB 0.399 41.231 40.800 0.052 0.000 1.025 120 D HN 0.507 nan 8.370 nan 0.000 0.501 121 A N 0.979 123.824 122.820 0.041 0.000 1.933 121 A HA -0.155 4.165 4.320 0.001 0.000 0.218 121 A C 2.128 179.727 177.584 0.025 0.000 1.175 121 A CA 2.043 54.099 52.037 0.032 0.000 0.628 121 A CB -0.787 18.234 19.000 0.036 0.000 0.814 121 A HN 0.513 nan 8.150 nan 0.000 0.444 122 T N -4.256 110.315 114.554 0.028 0.000 3.085 122 T HA 0.323 4.673 4.350 0.001 0.000 0.263 122 T C 1.572 176.281 174.700 0.016 0.000 1.127 122 T CA 1.227 63.340 62.100 0.023 0.000 1.103 122 T CB -0.246 68.638 68.868 0.027 0.000 0.921 122 T HN 1.746 nan 8.240 nan 0.000 0.510 123 G N 0.817 109.626 108.800 0.015 0.000 2.179 123 G HA2 -0.311 3.649 3.960 0.001 0.000 0.260 123 G HA3 -0.311 3.649 3.960 0.001 0.000 0.260 123 G C 1.009 175.907 174.900 -0.004 0.000 0.977 123 G CA 0.458 45.559 45.100 0.002 0.000 0.641 123 G HN 0.494 nan 8.290 nan 0.000 0.533 124 Q N 0.011 119.819 119.800 0.013 0.000 2.079 124 Q HA 0.049 4.389 4.340 0.001 0.000 0.200 124 Q C 2.927 178.939 176.000 0.021 0.000 0.974 124 Q CA 1.716 57.529 55.803 0.017 0.000 0.840 124 Q CB -0.469 28.290 28.738 0.035 0.000 0.898 124 Q HN 0.582 nan 8.270 nan 0.000 0.430 125 V N 1.139 121.073 119.914 0.034 0.000 2.379 125 V HA -0.236 3.884 4.120 0.001 0.000 0.245 125 V C 2.492 178.595 176.094 0.016 0.000 1.044 125 V CA 1.823 64.153 62.300 0.050 0.000 1.036 125 V CB -0.605 31.182 31.823 -0.059 0.000 0.664 125 V HN 0.394 nan 8.190 nan 0.000 0.453 126 Q N -0.045 119.700 119.800 -0.092 0.000 2.096 126 Q HA -0.319 4.022 4.340 0.001 0.000 0.204 126 Q C 2.364 178.183 176.000 -0.302 0.000 0.982 126 Q CA 2.332 57.861 55.803 -0.457 0.000 0.850 126 Q CB -0.118 28.442 28.738 -0.298 0.000 0.901 126 Q HN 0.743 nan 8.270 nan 0.000 0.422 127 Q N -0.046 119.673 119.800 -0.135 0.000 2.079 127 Q HA -0.172 4.168 4.340 0.001 0.000 0.200 127 Q C 2.006 177.960 176.000 -0.078 0.000 0.974 127 Q CA 1.393 57.142 55.803 -0.089 0.000 0.840 127 Q CB 0.093 28.802 28.738 -0.048 0.000 0.898 127 Q HN 0.326 nan 8.270 nan 0.000 0.430 128 R N -1.010 119.459 120.500 -0.052 0.000 2.120 128 R HA -0.136 4.204 4.340 0.001 0.000 0.234 128 R C 1.473 177.661 176.300 -0.186 0.000 1.123 128 R CA 1.274 57.328 56.100 -0.078 0.000 0.975 128 R CB -0.081 30.201 30.300 -0.030 0.000 0.866 128 R HN 0.341 nan 8.270 nan 0.000 0.446 129 Y N -0.097 120.048 120.300 -0.258 0.000 2.529 129 Y HA 0.150 4.701 4.550 0.000 0.000 0.290 129 Y C 1.504 177.274 175.900 -0.217 0.000 1.177 129 Y CA 0.632 58.510 58.100 -0.370 0.000 1.305 129 Y CB 0.316 38.414 38.460 -0.604 0.000 1.047 129 Y HN 0.240 nan 8.280 nan 0.000 0.522 130 G N 0.687 109.447 108.800 -0.068 0.000 2.283 130 G HA2 -0.273 3.687 3.960 0.001 0.000 0.280 130 G HA3 -0.273 3.687 3.960 0.001 0.000 0.280 130 G C 0.409 175.320 174.900 0.019 0.000 1.029 130 G CA 0.266 45.358 45.100 -0.013 0.000 0.840 130 G HN 0.609 nan 8.290 nan 0.000 0.505 131 A N 0.241 122.995 122.820 -0.111 0.000 3.091 131 A HA 0.554 4.874 4.320 0.001 0.000 0.264 131 A C 1.219 178.744 177.584 -0.098 0.000 1.673 131 A CA 0.419 52.390 52.037 -0.111 0.000 1.362 131 A CB -0.423 18.244 19.000 -0.555 0.000 1.137 131 A HN 0.828 nan 8.150 nan 0.000 0.617 132 N N 0.073 118.763 118.700 -0.017 0.000 2.270 132 N HA 0.068 4.808 4.740 0.001 0.000 0.198 132 N C 0.178 175.713 175.510 0.041 0.000 1.117 132 N CA 0.050 53.102 53.050 0.003 0.000 0.845 132 N CB 0.222 38.713 38.487 0.008 0.000 0.980 132 N HN 0.522 nan 8.380 nan 0.000 0.486 133 R N -0.035 120.494 120.500 0.050 0.000 2.686 133 R HA 0.575 4.915 4.340 0.001 0.000 0.283 133 R C -1.108 175.239 176.300 0.079 0.000 0.978 133 R CA -0.724 55.420 56.100 0.073 0.000 0.897 133 R CB 2.015 32.351 30.300 0.059 0.000 1.192 133 R HN 0.024 nan 8.270 nan 0.000 0.457 134 L N 2.768 124.046 121.223 0.091 0.000 2.370 134 L HA 0.593 4.934 4.340 0.001 0.000 0.266 134 L C -2.193 174.745 176.870 0.114 0.000 1.002 134 L CA -2.305 52.583 54.840 0.080 0.000 0.818 134 L CB 2.332 44.377 42.059 -0.023 0.000 1.325 134 L HN 0.383 nan 8.230 nan 0.000 0.418 135 P HA 0.179 nan 4.420 nan 0.000 0.274 135 P C -1.482 175.899 177.300 0.134 0.000 1.237 135 P CA -0.154 63.030 63.100 0.141 0.000 0.793 135 P CB 1.256 33.046 31.700 0.151 0.000 0.977 136 D N 0.010 120.520 120.400 0.183 0.000 2.788 136 D HA 0.388 5.028 4.640 0.001 0.000 0.247 136 D C -1.192 175.210 176.300 0.170 0.000 1.236 136 D CA -0.120 53.962 54.000 0.137 0.000 0.898 136 D CB 1.161 42.083 40.800 0.203 0.000 1.401 136 D HN 0.088 nan 8.370 nan 0.000 0.549 137 T N 3.086 117.631 114.554 -0.016 0.000 2.824 137 T HA 0.485 4.835 4.350 0.001 0.000 0.282 137 T C -0.629 173.987 174.700 -0.140 0.000 0.993 137 T CA -0.450 61.664 62.100 0.023 0.000 0.967 137 T CB 0.438 69.375 68.868 0.115 0.000 0.960 137 T HN 0.091 nan 8.240 nan 0.000 0.441 138 F N 2.473 122.499 119.950 0.126 0.000 2.411 138 F HA 0.529 5.056 4.527 0.001 0.000 0.352 138 F C 0.406 176.283 175.800 0.128 0.000 1.123 138 F CA -1.213 56.895 58.000 0.181 0.000 1.044 138 F CB 0.828 39.999 39.000 0.285 0.000 1.135 138 F HN 0.368 nan 8.300 nan 0.000 0.461 139 I N 4.759 125.499 120.570 0.283 0.000 2.301 139 I HA 0.242 4.413 4.170 0.001 0.000 0.292 139 I C -0.657 175.592 176.117 0.220 0.000 1.046 139 I CA -0.541 60.893 61.300 0.224 0.000 1.282 139 I CB 0.607 38.778 38.000 0.286 0.000 1.409 139 I HN 0.208 nan 8.210 nan 0.000 0.484 140 V N 6.056 126.067 119.914 0.161 0.000 2.370 140 V HA 0.159 4.279 4.120 0.001 0.000 0.279 140 V C 0.093 176.239 176.094 0.086 0.000 1.029 140 V CA -0.794 61.593 62.300 0.144 0.000 0.870 140 V CB 1.496 33.405 31.823 0.143 0.000 0.984 140 V HN 0.757 nan 8.190 nan 0.000 0.451 141 D N 4.718 125.166 120.400 0.080 0.000 2.414 141 D HA 0.134 4.774 4.640 0.001 0.000 0.259 141 D C 1.108 177.432 176.300 0.040 0.000 1.269 141 D CA -0.455 53.573 54.000 0.046 0.000 1.028 141 D CB 0.709 41.530 40.800 0.034 0.000 1.093 141 D HN 0.296 nan 8.370 nan 0.000 0.545 142 R N -0.902 119.615 120.500 0.029 0.000 2.152 142 R HA -0.045 4.296 4.340 0.001 0.000 0.232 142 R C 1.492 177.810 176.300 0.031 0.000 1.117 142 R CA 1.055 57.173 56.100 0.030 0.000 0.981 142 R CB -0.100 30.215 30.300 0.025 0.000 0.870 142 R HN 0.431 nan 8.270 nan 0.000 0.451 143 K N -0.703 119.715 120.400 0.031 0.000 2.374 143 K HA 0.122 4.442 4.320 0.001 0.000 0.196 143 K C 0.675 177.296 176.600 0.035 0.000 1.023 143 K CA 0.537 56.842 56.287 0.029 0.000 1.103 143 K CB 1.172 33.687 32.500 0.025 0.000 0.848 143 K HN 0.354 nan 8.250 nan 0.000 0.528 144 G N 1.538 110.367 108.800 0.047 0.000 2.175 144 G HA2 -0.193 3.767 3.960 0.001 0.000 0.244 144 G HA3 -0.193 3.767 3.960 0.001 0.000 0.244 144 G C 0.119 175.064 174.900 0.075 0.000 0.982 144 G CA -0.468 44.668 45.100 0.059 0.000 0.641 144 G HN 0.144 nan 8.290 nan 0.000 0.527 145 I N 1.706 122.320 120.570 0.073 0.000 2.496 145 I HA 0.279 4.449 4.170 0.001 0.000 0.285 145 I C 1.270 177.461 176.117 0.123 0.000 1.080 145 I CA -0.729 60.623 61.300 0.085 0.000 1.404 145 I CB 0.884 38.926 38.000 0.071 0.000 1.403 145 I HN 0.043 nan 8.210 nan 0.000 0.539 146 I N 7.291 127.950 120.570 0.149 0.000 2.494 146 I HA 0.038 4.209 4.170 0.001 0.000 0.289 146 I C 1.458 177.690 176.117 0.191 0.000 1.106 146 I CA -0.093 61.336 61.300 0.215 0.000 1.369 146 I CB 0.434 38.596 38.000 0.270 0.000 1.410 146 I HN 0.484 nan 8.210 nan 0.000 0.523 147 R N 4.174 124.796 120.500 0.203 0.000 2.189 147 R HA 0.184 4.525 4.340 0.001 0.000 0.203 147 R C 0.327 176.766 176.300 0.231 0.000 1.012 147 R CA 0.463 56.688 56.100 0.208 0.000 1.015 147 R CB 0.171 30.600 30.300 0.214 0.000 0.938 147 R HN 0.649 nan 8.270 nan 0.000 0.472 148 Q N -0.217 119.716 119.800 0.223 0.000 2.479 148 Q HA 0.277 4.618 4.340 0.001 0.000 0.276 148 Q C -1.515 174.541 176.000 0.094 0.000 0.989 148 Q CA -0.618 55.263 55.803 0.130 0.000 0.864 148 Q CB 2.489 31.253 28.738 0.044 0.000 1.444 148 Q HN -0.045 nan 8.270 nan 0.000 0.388 149 R N 2.204 122.699 120.500 -0.008 0.000 2.346 149 R HA 0.603 4.944 4.340 0.001 0.000 0.311 149 R C -1.575 174.617 176.300 -0.180 0.000 0.983 149 R CA -0.317 55.652 56.100 -0.218 0.000 0.880 149 R CB 1.314 31.454 30.300 -0.266 0.000 1.100 149 R HN 0.375 nan 8.270 nan 0.000 0.453 150 V N 4.309 124.115 119.914 -0.181 0.000 2.350 150 V HA 0.246 4.366 4.120 0.001 0.000 0.285 150 V C -0.334 175.698 176.094 -0.104 0.000 1.014 150 V CA -0.591 61.640 62.300 -0.114 0.000 0.831 150 V CB 1.720 33.520 31.823 -0.039 0.000 1.000 150 V HN 0.824 nan 8.190 nan 0.000 0.433 151 T N 4.198 118.687 114.554 -0.109 0.000 2.767 151 T HA 0.701 5.051 4.350 0.001 0.000 0.288 151 T C 0.432 175.101 174.700 -0.052 0.000 0.963 151 T CA 0.527 62.586 62.100 -0.068 0.000 1.019 151 T CB 1.090 69.921 68.868 -0.062 0.000 0.923 151 T HN 1.421 nan 8.240 nan 0.000 0.468 152 G N 2.114 110.910 108.800 -0.006 0.000 2.612 152 G HA2 0.254 4.214 3.960 0.001 0.000 0.686 152 G HA3 0.254 4.214 3.960 0.001 0.000 0.686 152 G C -0.060 174.845 174.900 0.008 0.000 1.274 152 G CA -0.712 44.375 45.100 -0.022 0.000 0.849 152 G HN 0.965 nan 8.290 nan 0.000 0.595 153 G N -0.397 108.406 108.800 0.005 0.000 2.364 153 G HA2 0.715 4.676 3.960 0.001 0.000 0.267 153 G HA3 0.715 4.676 3.960 0.001 0.000 0.267 153 G C 0.436 175.300 174.900 -0.061 0.000 1.233 153 G CA 0.395 45.533 45.100 0.063 0.000 0.885 153 G HN 1.731 nan 8.290 nan 0.000 0.490 154 I N -1.240 119.242 120.570 -0.146 0.000 3.206 154 I HA 0.732 4.902 4.170 0.001 0.000 0.313 154 I C -0.524 175.395 176.117 -0.331 0.000 1.103 154 I CA -1.547 59.543 61.300 -0.350 0.000 0.985 154 I CB 2.471 40.091 38.000 -0.633 0.000 1.240 154 I HN 0.336 nan 8.210 nan 0.000 0.464 155 E N 1.779 121.811 120.200 -0.279 0.000 1.941 155 E HA 0.185 4.535 4.350 0.001 0.000 0.275 155 E C -0.503 175.995 176.600 -0.170 0.000 1.113 155 E CA -0.058 56.264 56.400 -0.130 0.000 0.878 155 E CB 0.228 29.883 29.700 -0.074 0.000 1.070 155 E HN 0.633 nan 8.360 nan 0.000 0.399 156 W N 2.535 123.838 121.300 0.004 0.000 2.699 156 W HA -0.035 4.626 4.660 0.001 0.000 0.249 156 W C 1.120 177.661 176.519 0.037 0.000 1.280 156 W CA 0.705 58.054 57.345 0.007 0.000 1.345 156 W CB 0.423 29.875 29.460 -0.014 0.000 1.128 156 W HN 0.606 nan 8.180 nan 0.000 0.642 157 D N -0.768 119.756 120.400 0.206 0.000 2.368 157 D HA 0.174 4.814 4.640 0.001 0.000 0.218 157 D C 0.676 177.034 176.300 0.097 0.000 1.112 157 D CA -0.107 53.992 54.000 0.164 0.000 0.834 157 D CB -0.739 40.146 40.800 0.142 0.000 0.953 157 D HN -0.094 nan 8.370 nan 0.000 0.505 158 A N 1.709 124.559 122.820 0.050 0.000 2.498 158 A HA 0.311 4.632 4.320 0.001 0.000 0.239 158 A C -1.290 176.316 177.584 0.037 0.000 1.068 158 A CA -0.803 51.244 52.037 0.016 0.000 0.766 158 A CB 0.436 19.413 19.000 -0.038 0.000 1.003 158 A HN -0.040 nan 8.150 nan 0.000 0.497 159 P HA -0.195 nan 4.420 nan 0.000 0.216 159 P C 1.480 178.809 177.300 0.048 0.000 1.153 159 P CA 1.750 64.873 63.100 0.039 0.000 0.858 159 P CB 0.139 31.853 31.700 0.023 0.000 0.789 160 K N -0.201 120.215 120.400 0.026 0.000 2.097 160 K HA -0.105 4.215 4.320 0.001 0.000 0.206 160 K C 1.731 178.372 176.600 0.070 0.000 1.049 160 K CA 1.242 57.548 56.287 0.032 0.000 0.933 160 K CB -0.395 32.098 32.500 -0.013 0.000 0.717 160 K HN -0.073 nan 8.250 nan 0.000 0.442 161 V N 0.487 120.430 119.914 0.049 0.000 2.323 161 V HA -0.194 3.926 4.120 0.001 0.000 0.244 161 V C 2.290 178.517 176.094 0.222 0.000 1.041 161 V CA 1.358 63.715 62.300 0.096 0.000 1.025 161 V CB -0.093 31.734 31.823 0.007 0.000 0.656 161 V HN 0.137 nan 8.190 nan 0.000 0.451 162 V N -0.173 119.861 119.914 0.199 0.000 2.343 162 V HA -0.267 3.853 4.120 0.001 0.000 0.247 162 V C 2.703 178.924 176.094 0.211 0.000 1.051 162 V CA 2.386 64.837 62.300 0.252 0.000 1.036 162 V CB -0.742 31.194 31.823 0.188 0.000 0.654 162 V HN 0.618 nan 8.190 nan 0.000 0.451 163 S N -1.058 114.732 115.700 0.149 0.000 2.359 163 S HA -0.287 4.183 4.470 0.001 0.000 0.224 163 S C 2.025 176.714 174.600 0.150 0.000 1.035 163 S CA 2.122 60.393 58.200 0.118 0.000 1.018 163 S CB -0.492 62.764 63.200 0.093 0.000 0.876 163 S HN 0.669 nan 8.310 nan 0.000 0.448 164 Y N 1.883 122.227 120.300 0.074 0.000 2.128 164 Y HA -0.077 4.473 4.550 0.000 0.000 0.284 164 Y C 1.943 177.906 175.900 0.105 0.000 1.154 164 Y CA 1.880 60.023 58.100 0.072 0.000 1.149 164 Y CB -0.489 38.002 38.460 0.052 0.000 0.976 164 Y HN 0.271 nan 8.280 nan 0.000 0.505 165 L N 0.002 121.320 121.223 0.158 0.000 2.046 165 L HA -0.234 4.106 4.340 0.001 0.000 0.208 165 L C 2.402 179.346 176.870 0.124 0.000 1.077 165 L CA 1.673 56.580 54.840 0.111 0.000 0.747 165 L CB -0.555 41.647 42.059 0.238 0.000 0.896 165 L HN 0.123 nan 8.230 nan 0.000 0.432 166 K N -0.002 120.505 120.400 0.178 0.000 2.209 166 K HA -0.136 4.184 4.320 0.001 0.000 0.204 166 K C 2.217 178.826 176.600 0.016 0.000 1.048 166 K CA 1.556 57.907 56.287 0.106 0.000 0.940 166 K CB -0.168 32.355 32.500 0.039 0.000 0.729 166 K HN 0.360 nan 8.250 nan 0.000 0.451 167 S N 0.595 116.266 115.700 -0.048 0.000 2.555 167 S HA -0.019 4.452 4.470 0.001 0.000 0.230 167 S C 1.568 176.101 174.600 -0.113 0.000 0.978 167 S CA 0.558 58.708 58.200 -0.084 0.000 0.934 167 S CB -0.262 62.876 63.200 -0.104 0.000 0.766 167 S HN 0.222 nan 8.310 nan 0.000 0.533 168 L N 0.043 121.192 121.223 -0.123 0.000 2.616 168 L HA 0.435 4.775 4.340 0.001 0.000 0.229 168 L C 0.119 176.982 176.870 -0.011 0.000 1.110 168 L CA -0.260 54.529 54.840 -0.085 0.000 0.884 168 L CB -0.623 41.364 42.059 -0.119 0.000 1.115 168 L HN 0.223 nan 8.230 nan 0.000 0.481 169 E N 0.000 120.213 120.200 0.022 0.000 2.725 169 E HA 0.000 4.350 4.350 0.001 0.000 0.291 169 E CA 0.000 56.429 56.400 0.049 0.000 0.976 169 E CB 0.000 29.716 29.700 0.027 0.000 0.812 169 E HN 0.000 nan 8.360 nan 0.000 0.440