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 1qgw_1_C DATA FIRST_RESID 3 DATA SEQUENCE DAFSRVVXXX XXXAAYVGGA DLQALKKFIS EGNKRLDSVN SIVSNASCIV DATA SEQUENCE SDAVSGMICE NPSLISPSGX CYTNRRMAAC LRDGEIILRY VSYALLSGDA DATA SEQUENCE SVLEDRCLNG LKETYSSLGV PANSNARAVS IMKACAVAFV NNTASQKKLS DATA SEQUENCE TPQGDCSGLA SEVGGYFDKV TAAIS 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 3 D HA 0.000 nan 4.640 nan 0.000 0.175 3 D C 0.000 176.257 176.300 -0.072 0.000 2.045 3 D CA 0.000 53.939 54.000 -0.102 0.000 0.868 3 D CB 0.000 40.732 40.800 -0.114 0.000 0.688 4 A N 0.993 123.730 122.820 -0.139 0.000 1.883 4 A HA -0.117 4.205 4.320 0.002 0.000 0.217 4 A C 1.811 179.437 177.584 0.071 0.000 1.186 4 A CA 1.433 53.420 52.037 -0.083 0.000 0.624 4 A CB -0.857 18.037 19.000 -0.176 0.000 0.822 4 A HN 0.168 nan 8.150 nan 0.000 0.444 5 F N 0.743 120.701 119.950 0.015 0.000 2.186 5 F HA -0.058 4.470 4.527 0.002 0.000 0.299 5 F C 2.806 178.626 175.800 0.033 0.000 1.090 5 F CA 0.709 58.738 58.000 0.048 0.000 1.307 5 F CB -1.239 37.866 39.000 0.176 0.000 1.019 5 F HN 0.139 nan 8.300 nan 0.000 0.489 6 S N 0.208 116.041 115.700 0.221 0.000 2.359 6 S HA -0.219 4.253 4.470 0.002 0.000 0.224 6 S C 2.137 176.770 174.600 0.054 0.000 1.035 6 S CA 1.360 59.632 58.200 0.121 0.000 1.018 6 S CB -0.290 62.954 63.200 0.074 0.000 0.876 6 S HN 0.337 nan 8.310 nan 0.000 0.448 7 R N 0.419 120.943 120.500 0.041 0.000 2.083 7 R HA -0.090 4.251 4.340 0.002 0.000 0.237 7 R C 2.272 178.574 176.300 0.004 0.000 1.137 7 R CA 1.538 57.648 56.100 0.017 0.000 0.951 7 R CB -0.886 29.422 30.300 0.014 0.000 0.851 7 R HN 0.261 nan 8.270 nan 0.000 0.434 8 V N 1.649 121.570 119.914 0.013 0.000 2.255 8 V HA -0.172 3.949 4.120 0.002 0.000 0.247 8 V C 1.643 177.685 176.094 -0.087 0.000 1.051 8 V CA 1.683 63.963 62.300 -0.033 0.000 1.018 8 V CB -0.577 31.229 31.823 -0.030 0.000 0.641 8 V HN 0.238 nan 8.190 nan 0.000 0.445 17 A N 0.511 123.245 122.820 -0.142 0.000 2.274 17 A HA 0.711 5.032 4.320 0.002 0.000 0.309 17 A C -1.317 176.211 177.584 -0.093 0.000 1.226 17 A CA -0.154 51.897 52.037 0.022 0.000 0.853 17 A CB -0.012 19.151 19.000 0.272 0.000 1.146 17 A HN 1.036 nan 8.150 nan 0.000 0.518 18 Y N 2.050 122.424 120.300 0.125 0.000 2.464 18 Y HA 0.413 4.964 4.550 0.002 0.000 0.326 18 Y C -0.145 175.812 175.900 0.096 0.000 0.969 18 Y CA -0.527 57.634 58.100 0.103 0.000 1.270 18 Y CB 1.766 40.259 38.460 0.055 0.000 1.103 18 Y HN 0.332 nan 8.280 nan 0.000 0.491 19 V N 3.827 123.885 119.914 0.240 0.000 2.277 19 V HA 0.736 4.857 4.120 0.002 0.000 0.269 19 V C 0.361 176.535 176.094 0.134 0.000 1.036 19 V CA -0.331 62.058 62.300 0.148 0.000 0.821 19 V CB 0.665 32.554 31.823 0.110 0.000 1.052 19 V HN 0.869 nan 8.190 nan 0.000 0.462 20 G N 2.072 110.934 108.800 0.104 0.000 2.730 20 G HA2 0.752 4.713 3.960 0.002 0.000 0.289 20 G HA3 0.752 4.713 3.960 0.002 0.000 0.289 20 G C 0.242 175.176 174.900 0.056 0.000 1.341 20 G CA 0.123 45.273 45.100 0.083 0.000 0.932 20 G HN 1.163 nan 8.290 nan 0.000 0.481 21 G N -0.126 108.702 108.800 0.047 0.000 2.574 21 G HA2 0.103 4.065 3.960 0.002 0.000 0.286 21 G HA3 0.103 4.065 3.960 0.002 0.000 0.286 21 G C 1.629 176.550 174.900 0.034 0.000 1.212 21 G CA 1.798 46.918 45.100 0.035 0.000 0.979 21 G HN 1.973 nan 8.290 nan 0.000 0.557 22 A N -1.067 121.770 122.820 0.028 0.000 1.972 22 A HA 0.022 4.344 4.320 0.002 0.000 0.219 22 A C 2.017 179.621 177.584 0.034 0.000 1.169 22 A CA 2.556 54.611 52.037 0.029 0.000 0.635 22 A CB -0.533 18.482 19.000 0.024 0.000 0.810 22 A HN 0.656 nan 8.150 nan 0.000 0.446 23 D N -0.545 119.871 120.400 0.027 0.000 2.144 23 D HA -0.117 4.525 4.640 0.002 0.000 0.199 23 D C 1.803 178.116 176.300 0.023 0.000 0.984 23 D CA 1.206 55.213 54.000 0.013 0.000 0.834 23 D CB -0.288 40.509 40.800 -0.004 0.000 0.955 23 D HN 0.416 nan 8.370 nan 0.000 0.465 24 L N 0.771 122.019 121.223 0.042 0.000 2.072 24 L HA -0.102 4.239 4.340 0.002 0.000 0.205 24 L C 2.235 179.143 176.870 0.063 0.000 1.079 24 L CA 1.595 56.470 54.840 0.059 0.000 0.752 24 L CB -0.617 41.483 42.059 0.068 0.000 0.906 24 L HN -0.055 nan 8.230 nan 0.000 0.436 25 Q N -0.419 119.413 119.800 0.054 0.000 2.077 25 Q HA -0.270 4.072 4.340 0.002 0.000 0.206 25 Q C 2.107 178.151 176.000 0.072 0.000 0.989 25 Q CA 2.237 58.069 55.803 0.048 0.000 0.853 25 Q CB -0.261 28.498 28.738 0.035 0.000 0.907 25 Q HN 0.664 nan 8.270 nan 0.000 0.418 26 A N 0.654 123.541 122.820 0.112 0.000 1.902 26 A HA -0.177 4.144 4.320 0.002 0.000 0.217 26 A C 1.998 179.815 177.584 0.388 0.000 1.181 26 A CA 1.342 53.531 52.037 0.253 0.000 0.623 26 A CB -0.748 18.389 19.000 0.228 0.000 0.818 26 A HN 0.504 nan 8.150 nan 0.000 0.443 27 L N -0.179 121.164 121.223 0.200 0.000 2.042 27 L HA -0.136 4.205 4.340 0.002 0.000 0.210 27 L C 2.073 179.070 176.870 0.213 0.000 1.076 27 L CA 2.192 57.139 54.840 0.179 0.000 0.749 27 L CB -0.342 41.749 42.059 0.053 0.000 0.893 27 L HN 0.310 nan 8.230 nan 0.000 0.432 28 K N -0.737 119.738 120.400 0.125 0.000 2.432 28 K HA -0.066 4.256 4.320 0.002 0.000 0.196 28 K C 1.800 178.400 176.600 -0.001 0.000 1.038 28 K CA 0.503 56.830 56.287 0.067 0.000 0.986 28 K CB 0.042 32.568 32.500 0.044 0.000 0.782 28 K HN 0.367 nan 8.250 nan 0.000 0.485 29 K N -0.200 120.156 120.400 -0.073 0.000 2.288 29 K HA -0.034 4.287 4.320 0.002 0.000 0.201 29 K C 0.819 177.118 176.600 -0.502 0.000 1.048 29 K CA 0.928 56.996 56.287 -0.365 0.000 0.956 29 K CB 0.178 32.279 32.500 -0.666 0.000 0.746 29 K HN 0.116 nan 8.250 nan 0.000 0.461 30 F N 0.555 120.501 119.950 -0.007 0.000 2.682 30 F HA 0.268 4.796 4.527 0.002 0.000 0.308 30 F C 0.768 176.568 175.800 -0.001 0.000 1.093 30 F CA -0.711 57.285 58.000 -0.007 0.000 1.244 30 F CB 0.349 39.339 39.000 -0.018 0.000 1.052 30 F HN -0.144 nan 8.300 nan 0.000 0.573 31 I N -1.698 118.958 120.570 0.142 0.000 2.603 31 I HA 0.610 4.782 4.170 0.002 0.000 0.300 31 I C 0.225 176.371 176.117 0.048 0.000 1.017 31 I CA -1.172 60.182 61.300 0.090 0.000 1.098 31 I CB 1.830 39.882 38.000 0.085 0.000 1.279 31 I HN -0.062 nan 8.210 nan 0.000 0.437 32 S N 2.713 118.438 115.700 0.041 0.000 2.576 32 S HA 0.186 4.657 4.470 0.002 0.000 0.276 32 S C 0.288 174.904 174.600 0.026 0.000 1.339 32 S CA -0.212 58.003 58.200 0.025 0.000 1.039 32 S CB 0.599 63.813 63.200 0.024 0.000 0.902 32 S HN 0.872 nan 8.310 nan 0.000 0.516 33 E N 0.670 120.879 120.200 0.015 0.000 2.228 33 E HA -0.207 4.144 4.350 0.002 0.000 0.213 33 E C 1.078 177.692 176.600 0.024 0.000 1.282 33 E CA 0.310 56.720 56.400 0.017 0.000 0.707 33 E CB -1.924 27.788 29.700 0.021 0.000 1.150 33 E HN 0.934 nan 8.360 nan 0.000 0.362 34 G N 1.358 110.172 108.800 0.023 0.000 2.446 34 G HA2 -0.327 3.635 3.960 0.002 0.000 0.217 34 G HA3 -0.327 3.635 3.960 0.002 0.000 0.217 34 G C 1.274 176.196 174.900 0.037 0.000 1.168 34 G CA 0.998 46.119 45.100 0.035 0.000 0.771 34 G HN 0.269 nan 8.290 nan 0.000 0.551 35 N N 0.761 119.478 118.700 0.029 0.000 2.084 35 N HA -0.061 4.681 4.740 0.002 0.000 0.190 35 N C 2.223 177.752 175.510 0.032 0.000 1.030 35 N CA 1.108 54.176 53.050 0.030 0.000 0.849 35 N CB -0.287 38.214 38.487 0.024 0.000 1.012 35 N HN 0.365 nan 8.380 nan 0.000 0.423 36 K N 0.803 121.221 120.400 0.029 0.000 2.097 36 K HA -0.083 4.238 4.320 0.002 0.000 0.206 36 K C 2.143 178.766 176.600 0.039 0.000 1.049 36 K CA 0.775 57.082 56.287 0.033 0.000 0.933 36 K CB -0.054 32.463 32.500 0.029 0.000 0.717 36 K HN 0.119 nan 8.250 nan 0.000 0.442 37 R N 1.205 121.729 120.500 0.040 0.000 2.081 37 R HA -0.109 4.232 4.340 0.002 0.000 0.235 37 R C 2.104 178.430 176.300 0.043 0.000 1.131 37 R CA 1.258 57.385 56.100 0.045 0.000 0.960 37 R CB -0.182 30.145 30.300 0.046 0.000 0.856 37 R HN 0.137 nan 8.270 nan 0.000 0.436 38 L N 0.389 121.637 121.223 0.041 0.000 2.109 38 L HA -0.147 4.195 4.340 0.002 0.000 0.207 38 L C 1.945 178.835 176.870 0.033 0.000 1.086 38 L CA 0.923 55.786 54.840 0.037 0.000 0.760 38 L CB -0.529 41.557 42.059 0.045 0.000 0.910 38 L HN 0.216 nan 8.230 nan 0.000 0.437 39 D N 0.205 120.626 120.400 0.036 0.000 2.116 39 D HA -0.185 4.456 4.640 0.002 0.000 0.193 39 D C 2.394 178.722 176.300 0.046 0.000 0.998 39 D CA 1.947 55.970 54.000 0.038 0.000 0.836 39 D CB -0.076 40.748 40.800 0.040 0.000 0.951 39 D HN 0.377 nan 8.370 nan 0.000 0.449 40 S N 0.328 116.060 115.700 0.053 0.000 2.356 40 S HA -0.128 4.343 4.470 0.002 0.000 0.223 40 S C 2.333 176.971 174.600 0.064 0.000 1.032 40 S CA 1.197 59.440 58.200 0.071 0.000 1.005 40 S CB -0.786 62.460 63.200 0.076 0.000 0.867 40 S HN 0.096 nan 8.310 nan 0.000 0.449 41 V N 3.227 123.167 119.914 0.044 0.000 2.287 41 V HA -0.190 3.931 4.120 0.002 0.000 0.248 41 V C 2.863 178.958 176.094 0.002 0.000 1.053 41 V CA 2.263 64.576 62.300 0.022 0.000 1.027 41 V CB -1.313 30.510 31.823 -0.001 0.000 0.646 41 V HN 0.542 nan 8.190 nan 0.000 0.447 42 N N 0.579 119.279 118.700 -0.000 0.000 2.166 42 N HA -0.157 4.585 4.740 0.002 0.000 0.186 42 N C 2.062 177.545 175.510 -0.044 0.000 1.019 42 N CA 1.764 54.802 53.050 -0.021 0.000 0.856 42 N CB -0.289 38.194 38.487 -0.007 0.000 0.993 42 N HN 0.617 nan 8.380 nan 0.000 0.426 43 S N -0.599 115.094 115.700 -0.012 0.000 2.419 43 S HA -0.057 4.415 4.470 0.002 0.000 0.233 43 S C 2.019 176.514 174.600 -0.175 0.000 1.016 43 S CA 0.752 58.933 58.200 -0.030 0.000 0.974 43 S CB -0.421 62.848 63.200 0.116 0.000 0.786 43 S HN 0.360 nan 8.310 nan 0.000 0.492 44 I N 0.735 121.261 120.570 -0.074 0.000 2.385 44 I HA -0.017 4.155 4.170 0.002 0.000 0.244 44 I C 2.464 178.500 176.117 -0.135 0.000 1.089 44 I CA 0.615 61.862 61.300 -0.088 0.000 1.410 44 I CB -0.377 37.666 38.000 0.071 0.000 1.117 44 I HN 0.166 nan 8.210 nan 0.000 0.429 45 V N 1.019 120.882 119.914 -0.084 0.000 2.343 45 V HA -0.258 3.863 4.120 0.002 0.000 0.247 45 V C 2.628 178.657 176.094 -0.109 0.000 1.051 45 V CA 2.291 64.542 62.300 -0.081 0.000 1.036 45 V CB -0.796 30.988 31.823 -0.065 0.000 0.654 45 V HN 0.605 nan 8.190 nan 0.000 0.451 46 S N -0.049 115.574 115.700 -0.129 0.000 2.481 46 S HA -0.079 4.392 4.470 0.002 0.000 0.231 46 S C 1.344 175.842 174.600 -0.170 0.000 0.996 46 S CA 1.081 59.208 58.200 -0.123 0.000 0.942 46 S CB -0.370 62.771 63.200 -0.099 0.000 0.768 46 S HN 0.644 nan 8.310 nan 0.000 0.520 47 N N 0.930 119.458 118.700 -0.287 0.000 2.238 47 N HA 0.417 5.159 4.740 0.002 0.000 0.222 47 N C 1.243 176.620 175.510 -0.221 0.000 1.133 47 N CA 0.629 53.466 53.050 -0.354 0.000 0.854 47 N CB 0.663 38.603 38.487 -0.911 0.000 1.041 47 N HN 0.524 nan 8.380 nan 0.000 0.510 48 A N 0.400 123.139 122.820 -0.134 0.000 1.933 48 A HA -0.131 4.191 4.320 0.002 0.000 0.218 48 A C 2.390 179.961 177.584 -0.021 0.000 1.175 48 A CA 1.652 53.655 52.037 -0.058 0.000 0.628 48 A CB -0.451 18.524 19.000 -0.041 0.000 0.814 48 A HN 0.282 nan 8.150 nan 0.000 0.444 49 S N -1.338 114.345 115.700 -0.028 0.000 2.370 49 S HA -0.215 4.256 4.470 0.002 0.000 0.226 49 S C 2.037 176.645 174.600 0.013 0.000 1.033 49 S CA 1.632 59.829 58.200 -0.005 0.000 1.011 49 S CB -0.839 62.355 63.200 -0.010 0.000 0.852 49 S HN 0.699 nan 8.310 nan 0.000 0.457 50 C N 0.775 120.084 119.300 0.015 0.000 2.450 50 C HA 0.171 4.632 4.460 0.002 0.000 0.279 50 C C 2.404 177.441 174.990 0.077 0.000 1.335 50 C CA 0.416 59.464 59.018 0.050 0.000 1.749 50 C CB -1.603 26.182 27.740 0.075 0.000 1.963 50 C HN 0.707 nan 8.230 nan 0.000 0.501 51 I N 0.222 120.841 120.570 0.082 0.000 2.179 51 I HA -0.166 4.005 4.170 0.002 0.000 0.242 51 I C 2.453 178.619 176.117 0.082 0.000 1.088 51 I CA 1.546 62.915 61.300 0.115 0.000 1.357 51 I CB -0.501 37.575 38.000 0.126 0.000 1.051 51 I HN 0.150 nan 8.210 nan 0.000 0.409 52 V N -0.184 119.769 119.914 0.065 0.000 2.358 52 V HA -0.273 3.849 4.120 0.002 0.000 0.246 52 V C 2.598 178.719 176.094 0.045 0.000 1.047 52 V CA 2.150 64.486 62.300 0.059 0.000 1.035 52 V CB -0.514 31.339 31.823 0.050 0.000 0.658 52 V HN 0.461 nan 8.190 nan 0.000 0.452 53 S N -0.110 115.613 115.700 0.039 0.000 2.368 53 S HA -0.280 4.191 4.470 0.002 0.000 0.225 53 S C 1.864 176.484 174.600 0.032 0.000 1.030 53 S CA 2.207 60.426 58.200 0.031 0.000 0.999 53 S CB -0.431 62.786 63.200 0.028 0.000 0.844 53 S HN 0.710 nan 8.310 nan 0.000 0.459 54 D N 0.412 120.836 120.400 0.040 0.000 2.144 54 D HA 0.067 4.709 4.640 0.002 0.000 0.200 54 D C 2.013 178.329 176.300 0.026 0.000 0.978 54 D CA 1.252 55.272 54.000 0.034 0.000 0.833 54 D CB -0.382 40.445 40.800 0.044 0.000 0.961 54 D HN 0.449 nan 8.370 nan 0.000 0.470 55 A N -0.297 122.542 122.820 0.031 0.000 1.898 55 A HA -0.076 4.245 4.320 0.002 0.000 0.216 55 A C 2.427 180.022 177.584 0.020 0.000 1.181 55 A CA 1.369 53.420 52.037 0.023 0.000 0.620 55 A CB -0.672 18.349 19.000 0.036 0.000 0.819 55 A HN 0.205 nan 8.150 nan 0.000 0.442 56 V N -0.662 119.267 119.914 0.024 0.000 2.453 56 V HA -0.156 3.965 4.120 0.002 0.000 0.247 56 V C 2.762 178.864 176.094 0.014 0.000 1.048 56 V CA 2.096 64.406 62.300 0.018 0.000 1.049 56 V CB -0.518 31.317 31.823 0.020 0.000 0.672 56 V HN 0.638 nan 8.190 nan 0.000 0.457 57 S N 0.481 116.190 115.700 0.015 0.000 2.368 57 S HA -0.137 4.335 4.470 0.002 0.000 0.225 57 S C 2.034 176.640 174.600 0.009 0.000 1.030 57 S CA 1.833 60.041 58.200 0.013 0.000 0.999 57 S CB -0.493 62.715 63.200 0.014 0.000 0.844 57 S HN 0.643 nan 8.310 nan 0.000 0.459 58 G N 1.079 109.883 108.800 0.007 0.000 2.403 58 G HA2 -0.127 3.835 3.960 0.002 0.000 0.216 58 G HA3 -0.127 3.835 3.960 0.002 0.000 0.216 58 G C 1.441 176.342 174.900 0.000 0.000 1.154 58 G CA 0.771 45.872 45.100 0.002 0.000 0.784 58 G HN 0.534 nan 8.290 nan 0.000 0.538 59 M N 0.067 119.668 119.600 0.001 0.000 2.082 59 M HA -0.072 4.409 4.480 0.002 0.000 0.258 59 M C 2.408 178.708 176.300 -0.000 0.000 1.069 59 M CA 1.647 56.946 55.300 -0.001 0.000 1.102 59 M CB -0.225 32.374 32.600 -0.002 0.000 1.336 59 M HN 0.252 nan 8.290 nan 0.000 0.404 60 I N 0.088 120.661 120.570 0.004 0.000 2.286 60 I HA -0.282 3.889 4.170 0.002 0.000 0.245 60 I C 2.818 178.938 176.117 0.006 0.000 1.104 60 I CA 1.088 62.392 61.300 0.007 0.000 1.397 60 I CB -0.529 37.479 38.000 0.013 0.000 1.072 60 I HN 0.622 nan 8.210 nan 0.000 0.417 61 C N -0.058 119.244 119.300 0.005 0.000 2.448 61 C HA -0.015 4.447 4.460 0.002 0.000 0.280 61 C C 2.246 177.236 174.990 0.000 0.000 1.398 61 C CA 0.164 59.184 59.018 0.003 0.000 1.774 61 C CB -1.173 26.569 27.740 0.003 0.000 1.888 61 C HN 0.446 nan 8.230 nan 0.000 0.519 62 E N 0.994 121.193 120.200 -0.001 0.000 2.285 62 E HA -0.043 4.308 4.350 0.002 0.000 0.194 62 E C 0.223 176.821 176.600 -0.004 0.000 0.997 62 E CA 0.635 57.033 56.400 -0.004 0.000 0.845 62 E CB -0.056 29.641 29.700 -0.005 0.000 0.782 62 E HN 0.682 nan 8.360 nan 0.000 0.491 63 N N -0.280 118.419 118.700 -0.003 0.000 2.710 63 N HA 0.105 4.847 4.740 0.002 0.000 0.244 63 N C -2.489 173.021 175.510 -0.001 0.000 1.321 63 N CA -1.742 51.305 53.050 -0.004 0.000 0.758 63 N CB 1.031 39.515 38.487 -0.006 0.000 1.284 63 N HN -0.241 nan 8.380 nan 0.000 0.530 64 P HA -0.068 nan 4.420 nan 0.000 0.226 64 P C 1.266 178.568 177.300 0.004 0.000 1.153 64 P CA 0.845 63.948 63.100 0.005 0.000 0.777 64 P CB 0.156 31.859 31.700 0.005 0.000 0.794 65 S N -0.503 115.194 115.700 -0.006 0.000 2.465 65 S HA -0.139 4.332 4.470 0.002 0.000 0.241 65 S C 1.841 176.435 174.600 -0.010 0.000 1.000 65 S CA 0.853 59.043 58.200 -0.016 0.000 0.964 65 S CB -1.650 61.537 63.200 -0.022 0.000 0.763 65 S HN 0.106 nan 8.310 nan 0.000 0.512 66 L N 0.880 122.105 121.223 0.003 0.000 2.187 66 L HA 0.020 4.361 4.340 0.002 0.000 0.213 66 L C 2.080 178.979 176.870 0.047 0.000 1.100 66 L CA 1.381 56.230 54.840 0.015 0.000 0.765 66 L CB -0.578 41.488 42.059 0.011 0.000 0.904 66 L HN 0.573 nan 8.230 nan 0.000 0.437 67 I N -4.212 116.394 120.570 0.059 0.000 3.974 67 I HA 0.212 4.383 4.170 0.002 0.000 0.334 67 I C 1.137 177.340 176.117 0.142 0.000 1.437 67 I CA -0.484 60.894 61.300 0.130 0.000 1.113 67 I CB -0.016 38.046 38.000 0.103 0.000 1.063 67 I HN 0.040 nan 8.210 nan 0.000 0.400 68 S N 1.353 117.058 115.700 0.007 0.000 2.608 68 S HA 0.388 4.859 4.470 0.002 0.000 0.261 68 S C -1.562 172.765 174.600 -0.455 0.000 1.314 68 S CA -0.777 57.346 58.200 -0.129 0.000 0.992 68 S CB 0.488 63.620 63.200 -0.113 0.000 0.935 68 S HN -0.038 nan 8.310 nan 0.000 0.564 69 P HA -0.021 nan 4.420 nan 0.000 0.222 69 P C 1.198 178.118 177.300 -0.633 0.000 1.147 69 P CA 1.204 63.464 63.100 -1.401 0.000 0.790 69 P CB -0.164 31.060 31.700 -0.792 0.000 0.780 70 S N -2.343 113.166 115.700 -0.320 0.000 2.575 70 S HA 0.247 4.718 4.470 0.002 0.000 0.215 70 S C 1.197 175.745 174.600 -0.086 0.000 0.966 70 S CA -0.160 57.948 58.200 -0.153 0.000 0.911 70 S CB -0.730 62.408 63.200 -0.103 0.000 0.780 70 S HN 0.086 nan 8.310 nan 0.000 0.514 74 Y N 3.540 123.838 120.300 -0.003 0.000 2.397 74 Y HA 0.460 5.011 4.550 0.002 0.000 0.335 74 Y C 0.992 176.892 175.900 0.001 0.000 1.213 74 Y CA 2.311 60.410 58.100 -0.001 0.000 1.391 74 Y CB 0.568 39.027 38.460 -0.001 0.000 1.293 74 Y HN 0.706 nan 8.280 nan 0.000 0.557 75 T N 1.918 116.191 114.554 -0.468 0.000 0.541 75 T HA -0.207 4.144 4.350 0.002 0.000 0.774 75 T C 0.261 174.863 174.700 -0.164 0.000 0.992 75 T CA -0.056 61.834 62.100 -0.351 0.000 4.077 75 T CB -0.773 67.977 68.868 -0.197 0.000 2.303 75 T HN 0.801 nan 8.240 nan 0.000 0.398 76 N N 1.338 119.955 118.700 -0.139 0.000 2.166 76 N HA -0.093 4.649 4.740 0.002 0.000 0.186 76 N C 1.992 177.474 175.510 -0.046 0.000 1.019 76 N CA 1.697 54.701 53.050 -0.077 0.000 0.856 76 N CB -0.486 37.962 38.487 -0.065 0.000 0.993 76 N HN 0.699 nan 8.380 nan 0.000 0.426 77 R N 1.202 121.676 120.500 -0.044 0.000 2.083 77 R HA -0.011 4.330 4.340 0.002 0.000 0.237 77 R C 2.082 178.379 176.300 -0.006 0.000 1.137 77 R CA 1.278 57.367 56.100 -0.020 0.000 0.951 77 R CB 0.068 30.360 30.300 -0.015 0.000 0.851 77 R HN 0.197 nan 8.270 nan 0.000 0.434 78 R N -0.355 120.142 120.500 -0.005 0.000 2.073 78 R HA -0.103 4.239 4.340 0.002 0.000 0.229 78 R C 2.329 178.636 176.300 0.012 0.000 1.120 78 R CA 1.517 57.626 56.100 0.014 0.000 0.967 78 R CB -0.335 29.984 30.300 0.032 0.000 0.862 78 R HN 0.207 nan 8.270 nan 0.000 0.436 79 M N 1.032 120.632 119.600 0.001 0.000 2.108 79 M HA -0.136 4.346 4.480 0.002 0.000 0.261 79 M C 2.111 178.415 176.300 0.006 0.000 1.066 79 M CA 1.908 57.210 55.300 0.003 0.000 1.107 79 M CB -0.306 32.290 32.600 -0.007 0.000 1.356 79 M HN 0.139 nan 8.290 nan 0.000 0.406 80 A N -0.266 122.555 122.820 0.001 0.000 1.908 80 A HA 0.010 4.332 4.320 0.002 0.000 0.218 80 A C 2.387 179.982 177.584 0.017 0.000 1.181 80 A CA 2.161 54.202 52.037 0.006 0.000 0.627 80 A CB -1.476 17.525 19.000 0.001 0.000 0.818 80 A HN 0.680 nan 8.150 nan 0.000 0.445 81 A N -1.259 121.575 122.820 0.022 0.000 1.933 81 A HA -0.186 4.136 4.320 0.002 0.000 0.218 81 A C 2.397 180.009 177.584 0.046 0.000 1.175 81 A CA 1.667 53.727 52.037 0.038 0.000 0.628 81 A CB -1.353 17.674 19.000 0.045 0.000 0.814 81 A HN 0.775 nan 8.150 nan 0.000 0.444 82 C N -0.514 118.805 119.300 0.031 0.000 2.453 82 C HA -0.012 4.450 4.460 0.002 0.000 0.277 82 C C 2.623 177.632 174.990 0.031 0.000 1.262 82 C CA 1.128 60.160 59.018 0.023 0.000 1.718 82 C CB -1.579 26.165 27.740 0.006 0.000 2.031 82 C HN 0.591 nan 8.230 nan 0.000 0.480 83 L N 0.746 121.985 121.223 0.027 0.000 2.042 83 L HA -0.178 4.163 4.340 0.002 0.000 0.210 83 L C 2.990 179.882 176.870 0.037 0.000 1.076 83 L CA 2.103 56.960 54.840 0.029 0.000 0.749 83 L CB -0.849 41.222 42.059 0.020 0.000 0.893 83 L HN 0.431 nan 8.230 nan 0.000 0.432 84 R N 0.310 120.832 120.500 0.037 0.000 2.080 84 R HA -0.203 4.138 4.340 0.002 0.000 0.236 84 R C 1.854 178.192 176.300 0.063 0.000 1.137 84 R CA 2.230 58.355 56.100 0.042 0.000 0.943 84 R CB -0.249 30.075 30.300 0.039 0.000 0.846 84 R HN 0.294 nan 8.270 nan 0.000 0.431 85 D N -0.563 119.886 120.400 0.082 0.000 2.144 85 D HA -0.093 4.549 4.640 0.002 0.000 0.199 85 D C 1.714 178.083 176.300 0.116 0.000 0.984 85 D CA 1.486 55.558 54.000 0.120 0.000 0.834 85 D CB -0.557 40.342 40.800 0.165 0.000 0.955 85 D HN 0.518 nan 8.370 nan 0.000 0.465 86 G N 0.493 109.347 108.800 0.090 0.000 2.446 86 G HA2 -0.322 3.640 3.960 0.002 0.000 0.217 86 G HA3 -0.322 3.640 3.960 0.002 0.000 0.217 86 G C 1.467 176.425 174.900 0.098 0.000 1.168 86 G CA 0.921 46.079 45.100 0.095 0.000 0.771 86 G HN 0.353 nan 8.290 nan 0.000 0.551 87 E N 0.007 120.250 120.200 0.072 0.000 2.077 87 E HA -0.089 4.263 4.350 0.002 0.000 0.193 87 E C 2.511 179.145 176.600 0.057 0.000 0.989 87 E CA 0.654 57.086 56.400 0.053 0.000 0.800 87 E CB -0.187 29.530 29.700 0.029 0.000 0.746 87 E HN 0.529 nan 8.360 nan 0.000 0.452 88 I N 0.779 121.397 120.570 0.080 0.000 2.163 88 I HA -0.302 3.869 4.170 0.002 0.000 0.243 88 I C 2.402 178.634 176.117 0.193 0.000 1.085 88 I CA 1.055 62.427 61.300 0.120 0.000 1.347 88 I CB -0.219 37.874 38.000 0.155 0.000 1.044 88 I HN 0.210 nan 8.210 nan 0.000 0.408 89 I N 0.025 120.697 120.570 0.171 0.000 2.179 89 I HA -0.310 3.861 4.170 0.002 0.000 0.242 89 I C 2.498 178.687 176.117 0.119 0.000 1.088 89 I CA 1.239 62.638 61.300 0.164 0.000 1.357 89 I CB -0.288 37.804 38.000 0.154 0.000 1.051 89 I HN 0.226 nan 8.210 nan 0.000 0.409 90 L N 0.817 122.110 121.223 0.116 0.000 2.079 90 L HA -0.195 4.147 4.340 0.002 0.000 0.210 90 L C 2.592 179.476 176.870 0.024 0.000 1.081 90 L CA 1.758 56.654 54.840 0.093 0.000 0.752 90 L CB -0.573 41.567 42.059 0.134 0.000 0.896 90 L HN 0.081 nan 8.230 nan 0.000 0.433 91 R N -2.013 118.486 120.500 -0.002 0.000 2.073 91 R HA -0.185 4.156 4.340 0.002 0.000 0.234 91 R C 2.263 178.488 176.300 -0.125 0.000 1.134 91 R CA 1.913 57.954 56.100 -0.098 0.000 0.952 91 R CB -0.601 29.585 30.300 -0.191 0.000 0.850 91 R HN 0.361 nan 8.270 nan 0.000 0.433 92 Y N 0.236 120.505 120.300 -0.052 0.000 2.224 92 Y HA -0.201 4.351 4.550 0.003 0.000 0.289 92 Y C 2.399 178.234 175.900 -0.108 0.000 1.146 92 Y CA 1.058 59.125 58.100 -0.055 0.000 1.182 92 Y CB -0.360 38.062 38.460 -0.063 0.000 0.983 92 Y HN -0.174 nan 8.280 nan 0.000 0.524 93 V N -1.186 118.706 119.914 -0.037 0.000 2.343 93 V HA -0.297 3.824 4.120 0.002 0.000 0.247 93 V C 2.240 178.239 176.094 -0.158 0.000 1.051 93 V CA 2.121 64.292 62.300 -0.215 0.000 1.036 93 V CB -0.849 30.650 31.823 -0.540 0.000 0.654 93 V HN 0.338 nan 8.190 nan 0.000 0.451 94 S N -1.201 114.451 115.700 -0.080 0.000 2.368 94 S HA -0.239 4.232 4.470 0.002 0.000 0.225 94 S C 1.873 176.431 174.600 -0.070 0.000 1.030 94 S CA 1.878 60.052 58.200 -0.044 0.000 0.999 94 S CB -0.456 62.727 63.200 -0.028 0.000 0.844 94 S HN 0.697 nan 8.310 nan 0.000 0.459 95 Y N 2.228 122.419 120.300 -0.183 0.000 2.293 95 Y HA 0.005 4.556 4.550 0.002 0.000 0.291 95 Y C 2.340 178.119 175.900 -0.201 0.000 1.137 95 Y CA 0.604 58.586 58.100 -0.198 0.000 1.202 95 Y CB -0.678 37.643 38.460 -0.232 0.000 0.990 95 Y HN 0.213 nan 8.280 nan 0.000 0.537 96 A N -0.066 122.549 122.820 -0.341 0.000 1.902 96 A HA -0.204 4.118 4.320 0.002 0.000 0.217 96 A C 2.146 179.378 177.584 -0.587 0.000 1.181 96 A CA 1.829 53.461 52.037 -0.676 0.000 0.623 96 A CB -1.150 17.145 19.000 -1.175 0.000 0.818 96 A HN 0.507 nan 8.150 nan 0.000 0.443 97 L N -0.926 120.124 121.223 -0.288 0.000 2.093 97 L HA -0.053 4.288 4.340 0.002 0.000 0.208 97 L C 2.211 179.044 176.870 -0.062 0.000 1.085 97 L CA 1.683 56.538 54.840 0.025 0.000 0.755 97 L CB -0.499 41.631 42.059 0.119 0.000 0.904 97 L HN 0.384 nan 8.230 nan 0.000 0.435 98 L N -0.817 120.297 121.223 -0.182 0.000 2.046 98 L HA -0.151 4.190 4.340 0.002 0.000 0.208 98 L C 2.543 179.294 176.870 -0.198 0.000 1.077 98 L CA 2.242 56.975 54.840 -0.179 0.000 0.747 98 L CB -0.830 41.081 42.059 -0.247 0.000 0.896 98 L HN 0.502 nan 8.230 nan 0.000 0.432 99 S N -1.128 114.334 115.700 -0.397 0.000 2.470 99 S HA 0.229 4.700 4.470 0.002 0.000 0.225 99 S C 1.561 176.095 174.600 -0.110 0.000 1.006 99 S CA 0.281 58.309 58.200 -0.286 0.000 0.934 99 S CB -0.565 62.357 63.200 -0.464 0.000 0.778 99 S HN 0.841 nan 8.310 nan 0.000 0.517 100 G N 1.119 109.875 108.800 -0.073 0.000 2.176 100 G HA2 -0.196 3.766 3.960 0.002 0.000 0.252 100 G HA3 -0.196 3.766 3.960 0.002 0.000 0.252 100 G C -0.378 174.572 174.900 0.083 0.000 1.024 100 G CA 0.314 45.447 45.100 0.055 0.000 0.755 100 G HN 0.867 nan 8.290 nan 0.000 0.507 101 D N -2.104 118.291 120.400 -0.008 0.000 2.717 101 D HA 0.677 5.318 4.640 0.002 0.000 0.223 101 D C 0.501 176.737 176.300 -0.108 0.000 1.240 101 D CA 0.367 54.375 54.000 0.012 0.000 0.801 101 D CB 0.577 41.374 40.800 -0.005 0.000 1.556 101 D HN 0.624 nan 8.370 nan 0.000 0.462 102 A N 1.472 124.299 122.820 0.012 0.000 2.345 102 A HA 0.207 4.528 4.320 0.002 0.000 0.225 102 A C 1.684 179.263 177.584 -0.008 0.000 1.243 102 A CA 0.788 52.804 52.037 -0.035 0.000 0.875 102 A CB -0.496 18.584 19.000 0.133 0.000 0.929 102 A HN 0.529 nan 8.150 nan 0.000 0.502 103 S N -0.440 115.267 115.700 0.012 0.000 2.368 103 S HA -0.122 4.350 4.470 0.002 0.000 0.224 103 S C 1.665 176.283 174.600 0.031 0.000 1.029 103 S CA 1.546 59.761 58.200 0.025 0.000 0.988 103 S CB -0.773 62.447 63.200 0.033 0.000 0.838 103 S HN 0.208 nan 8.310 nan 0.000 0.462 104 V N 1.941 121.900 119.914 0.074 0.000 2.427 104 V HA -0.056 4.065 4.120 0.002 0.000 0.248 104 V C 2.486 178.617 176.094 0.061 0.000 1.051 104 V CA 1.547 63.914 62.300 0.112 0.000 1.048 104 V CB -0.905 31.064 31.823 0.243 0.000 0.666 104 V HN 0.491 nan 8.190 nan 0.000 0.456 105 L N 0.534 121.788 121.223 0.051 0.000 2.013 105 L HA -0.217 4.124 4.340 0.002 0.000 0.212 105 L C 2.337 179.133 176.870 -0.124 0.000 1.073 105 L CA 2.122 56.935 54.840 -0.045 0.000 0.753 105 L CB -0.700 41.324 42.059 -0.060 0.000 0.890 105 L HN 0.386 nan 8.230 nan 0.000 0.432 106 E N -0.882 119.281 120.200 -0.062 0.000 2.047 106 E HA -0.240 4.112 4.350 0.002 0.000 0.191 106 E C 1.825 178.374 176.600 -0.085 0.000 0.987 106 E CA 1.332 57.696 56.400 -0.059 0.000 0.799 106 E CB -0.158 29.532 29.700 -0.018 0.000 0.752 106 E HN 0.626 nan 8.360 nan 0.000 0.449 107 D N 0.122 120.481 120.400 -0.069 0.000 2.123 107 D HA -0.076 4.565 4.640 0.002 0.000 0.200 107 D C 1.745 177.978 176.300 -0.112 0.000 0.976 107 D CA 1.059 55.020 54.000 -0.066 0.000 0.831 107 D CB 0.236 41.017 40.800 -0.030 0.000 0.974 107 D HN -0.056 nan 8.370 nan 0.000 0.469 108 R N -1.218 119.181 120.500 -0.170 0.000 2.282 108 R HA 0.228 4.570 4.340 0.002 0.000 0.195 108 R C 1.692 177.704 176.300 -0.479 0.000 0.909 108 R CA 0.157 56.122 56.100 -0.225 0.000 1.039 108 R CB 0.194 30.445 30.300 -0.081 0.000 1.015 108 R HN 0.245 nan 8.270 nan 0.000 0.513 109 C N -0.303 118.621 119.300 -0.626 0.000 2.378 109 C HA 0.308 4.770 4.460 0.002 0.000 0.389 109 C C 2.031 176.825 174.990 -0.328 0.000 1.394 109 C CA -0.074 58.540 59.018 -0.673 0.000 2.275 109 C CB -0.320 26.851 27.740 -0.949 0.000 2.567 109 C HN 0.335 nan 8.230 nan 0.000 0.556 110 L N 0.826 121.907 121.223 -0.235 0.000 2.298 110 L HA 0.160 4.501 4.340 0.002 0.000 0.209 110 L C 0.942 177.742 176.870 -0.117 0.000 1.084 110 L CA 0.407 55.164 54.840 -0.139 0.000 0.816 110 L CB -0.643 41.366 42.059 -0.083 0.000 0.967 110 L HN 0.424 nan 8.230 nan 0.000 0.460 111 N N 0.505 119.136 118.700 -0.115 0.000 2.438 111 N HA 0.138 4.880 4.740 0.002 0.000 0.267 111 N C 0.976 176.428 175.510 -0.097 0.000 1.222 111 N CA 0.746 53.745 53.050 -0.085 0.000 0.930 111 N CB 0.468 38.912 38.487 -0.071 0.000 1.083 111 N HN 0.321 nan 8.380 nan 0.000 0.476 112 G N 2.749 111.498 108.800 -0.085 0.000 2.195 112 G HA2 -0.274 3.687 3.960 0.002 0.000 0.246 112 G HA3 -0.274 3.687 3.960 0.002 0.000 0.246 112 G C 0.591 175.408 174.900 -0.138 0.000 0.984 112 G CA 0.254 45.298 45.100 -0.094 0.000 0.633 112 G HN 0.557 nan 8.290 nan 0.000 0.525 113 L N 1.150 122.270 121.223 -0.171 0.000 2.072 113 L HA 0.351 4.693 4.340 0.002 0.000 0.205 113 L C 2.576 179.273 176.870 -0.289 0.000 1.079 113 L CA 3.045 57.703 54.840 -0.304 0.000 0.752 113 L CB -0.522 41.367 42.059 -0.283 0.000 0.906 113 L HN 0.354 nan 8.230 nan 0.000 0.436 114 K N -0.368 119.974 120.400 -0.096 0.000 2.057 114 K HA -0.211 4.110 4.320 0.002 0.000 0.207 114 K C 1.887 178.491 176.600 0.006 0.000 1.049 114 K CA 1.863 58.160 56.287 0.016 0.000 0.931 114 K CB -0.097 32.427 32.500 0.039 0.000 0.714 114 K HN 0.484 nan 8.250 nan 0.000 0.440 115 E N -0.407 119.773 120.200 -0.033 0.000 2.085 115 E HA -0.164 4.187 4.350 0.002 0.000 0.194 115 E C 1.964 178.549 176.600 -0.025 0.000 0.994 115 E CA 1.686 58.074 56.400 -0.021 0.000 0.801 115 E CB -0.102 29.579 29.700 -0.032 0.000 0.743 115 E HN 0.330 nan 8.360 nan 0.000 0.453 116 T N 0.399 114.900 114.554 -0.088 0.000 2.708 116 T HA -0.157 4.195 4.350 0.002 0.000 0.266 116 T C 1.496 176.203 174.700 0.012 0.000 1.037 116 T CA 1.158 63.203 62.100 -0.093 0.000 1.146 116 T CB -0.304 68.436 68.868 -0.214 0.000 0.865 116 T HN 0.171 nan 8.240 nan 0.000 0.435 117 Y N 1.646 121.946 120.300 0.001 0.000 2.242 117 Y HA -0.009 4.542 4.550 0.002 0.000 0.291 117 Y C 2.974 178.878 175.900 0.006 0.000 1.137 117 Y CA -0.011 58.093 58.100 0.006 0.000 1.181 117 Y CB -1.009 37.456 38.460 0.008 0.000 0.989 117 Y HN 0.156 nan 8.280 nan 0.000 0.527 118 S N -0.857 114.938 115.700 0.158 0.000 2.368 118 S HA -0.222 4.249 4.470 0.002 0.000 0.225 118 S C 2.356 176.996 174.600 0.066 0.000 1.030 118 S CA 1.454 59.707 58.200 0.089 0.000 0.999 118 S CB -0.588 62.647 63.200 0.058 0.000 0.844 118 S HN 0.479 nan 8.310 nan 0.000 0.459 119 S N 1.038 116.772 115.700 0.056 0.000 2.382 119 S HA 0.040 4.511 4.470 0.002 0.000 0.228 119 S C 1.733 176.364 174.600 0.051 0.000 1.027 119 S CA 0.818 59.043 58.200 0.041 0.000 0.991 119 S CB -0.364 62.851 63.200 0.026 0.000 0.823 119 S HN 0.438 nan 8.310 nan 0.000 0.469 120 L N 0.391 121.661 121.223 0.077 0.000 2.217 120 L HA 0.186 4.528 4.340 0.002 0.000 0.211 120 L C 1.821 178.729 176.870 0.064 0.000 1.107 120 L CA 0.650 55.538 54.840 0.080 0.000 0.783 120 L CB -0.543 41.591 42.059 0.124 0.000 0.919 120 L HN 0.581 nan 8.230 nan 0.000 0.442 121 G N 0.024 108.863 108.800 0.064 0.000 2.132 121 G HA2 -0.223 3.739 3.960 0.002 0.000 0.228 121 G HA3 -0.223 3.739 3.960 0.002 0.000 0.228 121 G C 0.082 174.994 174.900 0.019 0.000 1.000 121 G CA -0.080 45.043 45.100 0.038 0.000 0.693 121 G HN 0.073 nan 8.290 nan 0.000 0.515 122 V N 2.658 122.584 119.914 0.020 0.000 2.470 122 V HA 0.357 4.478 4.120 0.002 0.000 0.276 122 V C -1.061 174.969 176.094 -0.107 0.000 1.040 122 V CA -1.022 61.227 62.300 -0.086 0.000 1.008 122 V CB 1.113 32.793 31.823 -0.239 0.000 0.990 122 V HN 0.301 nan 8.190 nan 0.000 0.477 123 P HA 0.198 nan 4.420 nan 0.000 0.276 123 P C 0.394 177.649 177.300 -0.075 0.000 1.253 123 P CA -0.138 62.927 63.100 -0.059 0.000 0.766 123 P CB 1.439 33.114 31.700 -0.043 0.000 0.845 124 A N 4.973 127.769 122.820 -0.040 0.000 1.968 124 A HA -0.181 4.140 4.320 0.002 0.000 0.217 124 A C 1.876 179.450 177.584 -0.018 0.000 1.169 124 A CA 1.443 53.465 52.037 -0.025 0.000 0.638 124 A CB -0.942 18.067 19.000 0.015 0.000 0.812 124 A HN 0.592 nan 8.150 nan 0.000 0.446 125 N N 0.602 119.294 118.700 -0.014 0.000 2.188 125 N HA -0.101 4.640 4.740 0.002 0.000 0.184 125 N C 1.521 177.022 175.510 -0.015 0.000 1.018 125 N CA 1.985 55.030 53.050 -0.009 0.000 0.858 125 N CB -1.040 37.444 38.487 -0.006 0.000 0.989 125 N HN 0.295 nan 8.380 nan 0.000 0.426 126 S N 0.761 116.444 115.700 -0.027 0.000 2.368 126 S HA -0.095 4.376 4.470 0.002 0.000 0.224 126 S C 1.754 176.332 174.600 -0.037 0.000 1.029 126 S CA 0.967 59.149 58.200 -0.030 0.000 0.988 126 S CB -0.635 62.542 63.200 -0.037 0.000 0.838 126 S HN 0.527 nan 8.310 nan 0.000 0.462 127 N N 1.035 119.697 118.700 -0.064 0.000 2.120 127 N HA -0.107 4.634 4.740 0.002 0.000 0.188 127 N C 1.875 177.380 175.510 -0.010 0.000 1.024 127 N CA 0.934 53.941 53.050 -0.071 0.000 0.852 127 N CB -0.213 38.182 38.487 -0.153 0.000 1.003 127 N HN 0.413 nan 8.380 nan 0.000 0.424 128 A N 0.907 123.728 122.820 0.002 0.000 1.933 128 A HA -0.161 4.161 4.320 0.002 0.000 0.218 128 A C 2.110 179.707 177.584 0.021 0.000 1.175 128 A CA 1.295 53.348 52.037 0.027 0.000 0.628 128 A CB -0.473 18.541 19.000 0.024 0.000 0.814 128 A HN 0.190 nan 8.150 nan 0.000 0.444 129 R N 0.132 120.636 120.500 0.006 0.000 2.092 129 R HA 0.038 4.380 4.340 0.002 0.000 0.231 129 R C 2.157 178.459 176.300 0.003 0.000 1.119 129 R CA 1.769 57.869 56.100 0.001 0.000 0.970 129 R CB -0.923 29.374 30.300 -0.005 0.000 0.864 129 R HN 0.384 nan 8.270 nan 0.000 0.440 130 A N -0.247 122.578 122.820 0.009 0.000 1.908 130 A HA -0.123 4.198 4.320 0.002 0.000 0.218 130 A C 2.307 179.915 177.584 0.041 0.000 1.181 130 A CA 1.884 53.933 52.037 0.020 0.000 0.627 130 A CB -0.796 18.217 19.000 0.021 0.000 0.818 130 A HN 0.182 nan 8.150 nan 0.000 0.445 131 V N 0.919 120.872 119.914 0.065 0.000 2.343 131 V HA -0.239 3.883 4.120 0.002 0.000 0.247 131 V C 3.018 179.130 176.094 0.031 0.000 1.051 131 V CA 2.360 64.734 62.300 0.123 0.000 1.036 131 V CB -0.879 31.046 31.823 0.170 0.000 0.654 131 V HN 0.839 nan 8.190 nan 0.000 0.451 132 S N 0.128 115.827 115.700 -0.001 0.000 2.383 132 S HA -0.128 4.344 4.470 0.002 0.000 0.227 132 S C 1.948 176.483 174.600 -0.109 0.000 1.026 132 S CA 1.546 59.712 58.200 -0.058 0.000 0.981 132 S CB -0.616 62.568 63.200 -0.027 0.000 0.818 132 S HN 0.543 nan 8.310 nan 0.000 0.472 133 I N 1.363 121.892 120.570 -0.069 0.000 2.252 133 I HA -0.149 4.023 4.170 0.002 0.000 0.245 133 I C 2.774 178.825 176.117 -0.109 0.000 1.102 133 I CA 1.377 62.634 61.300 -0.072 0.000 1.385 133 I CB -0.429 37.553 38.000 -0.030 0.000 1.064 133 I HN 0.299 nan 8.210 nan 0.000 0.414 134 M N 0.346 119.883 119.600 -0.105 0.000 2.149 134 M HA -0.245 4.236 4.480 0.002 0.000 0.261 134 M C 2.411 178.375 176.300 -0.560 0.000 1.064 134 M CA 1.712 56.928 55.300 -0.140 0.000 1.102 134 M CB -0.519 32.133 32.600 0.087 0.000 1.369 134 M HN 0.166 nan 8.290 nan 0.000 0.408 135 K N 0.781 120.626 120.400 -0.925 0.000 2.026 135 K HA -0.157 4.164 4.320 0.002 0.000 0.208 135 K C 1.988 178.286 176.600 -0.504 0.000 1.048 135 K CA 1.608 57.160 56.287 -1.225 0.000 0.929 135 K CB -0.107 31.959 32.500 -0.724 0.000 0.713 135 K HN 0.269 nan 8.250 nan 0.000 0.439 136 A N 0.945 123.591 122.820 -0.290 0.000 1.902 136 A HA -0.179 4.142 4.320 0.002 0.000 0.217 136 A C 2.466 179.966 177.584 -0.140 0.000 1.181 136 A CA 1.705 53.641 52.037 -0.168 0.000 0.623 136 A CB -1.036 17.890 19.000 -0.122 0.000 0.818 136 A HN 0.590 nan 8.150 nan 0.000 0.443 137 C N -0.968 118.264 119.300 -0.113 0.000 2.413 137 C HA -0.023 4.439 4.460 0.002 0.000 0.277 137 C C 3.326 178.371 174.990 0.091 0.000 1.228 137 C CA 0.983 59.994 59.018 -0.012 0.000 1.731 137 C CB -1.444 26.379 27.740 0.139 0.000 2.042 137 C HN 0.711 nan 8.230 nan 0.000 0.468 138 A N 0.116 122.989 122.820 0.088 0.000 1.933 138 A HA -0.074 4.247 4.320 0.002 0.000 0.218 138 A C 2.293 179.973 177.584 0.159 0.000 1.175 138 A CA 2.015 54.192 52.037 0.232 0.000 0.628 138 A CB -0.748 18.448 19.000 0.326 0.000 0.814 138 A HN 0.377 nan 8.150 nan 0.000 0.444 139 V N -0.085 119.850 119.914 0.035 0.000 2.287 139 V HA -0.292 3.830 4.120 0.002 0.000 0.248 139 V C 3.057 179.146 176.094 -0.007 0.000 1.053 139 V CA 2.091 64.403 62.300 0.020 0.000 1.027 139 V CB -1.214 30.593 31.823 -0.027 0.000 0.646 139 V HN 0.620 nan 8.190 nan 0.000 0.447 140 A N -0.794 121.973 122.820 -0.088 0.000 1.930 140 A HA -0.158 4.164 4.320 0.002 0.000 0.217 140 A C 2.014 179.489 177.584 -0.182 0.000 1.175 140 A CA 1.658 53.588 52.037 -0.178 0.000 0.627 140 A CB -0.655 18.158 19.000 -0.312 0.000 0.815 140 A HN 0.458 nan 8.150 nan 0.000 0.443 141 F N -0.156 119.803 119.950 0.014 0.000 2.146 141 F HA -0.120 4.408 4.527 0.002 0.000 0.298 141 F C 2.461 178.278 175.800 0.029 0.000 1.096 141 F CA 1.285 59.300 58.000 0.024 0.000 1.275 141 F CB -0.684 38.336 39.000 0.034 0.000 1.008 141 F HN 0.022 nan 8.300 nan 0.000 0.480 142 V N 0.185 120.222 119.914 0.204 0.000 2.343 142 V HA -0.285 3.836 4.120 0.002 0.000 0.247 142 V C 1.800 177.946 176.094 0.085 0.000 1.051 142 V CA 1.917 64.297 62.300 0.135 0.000 1.036 142 V CB -0.598 31.296 31.823 0.117 0.000 0.654 142 V HN 0.335 nan 8.190 nan 0.000 0.451 143 N N 0.162 118.893 118.700 0.052 0.000 2.461 143 N HA -0.021 4.720 4.740 0.002 0.000 0.188 143 N C 0.742 176.263 175.510 0.019 0.000 1.134 143 N CA 0.334 53.399 53.050 0.025 0.000 0.878 143 N CB -0.511 37.977 38.487 0.000 0.000 0.972 143 N HN 0.525 nan 8.380 nan 0.000 0.456 144 N N 0.092 118.814 118.700 0.036 0.000 2.740 144 N HA -0.162 4.579 4.740 0.002 0.000 0.248 144 N C -0.143 175.358 175.510 -0.015 0.000 1.062 144 N CA 1.166 54.238 53.050 0.036 0.000 0.704 144 N CB -1.378 37.138 38.487 0.049 0.000 0.968 144 N HN 0.397 nan 8.380 nan 0.000 0.547 145 T N -3.686 110.827 114.554 -0.069 0.000 3.132 145 T HA 0.661 5.012 4.350 0.002 0.000 0.274 145 T C 0.710 175.313 174.700 -0.162 0.000 1.011 145 T CA 0.125 62.172 62.100 -0.090 0.000 0.899 145 T CB 0.316 69.139 68.868 -0.075 0.000 1.089 145 T HN 0.499 nan 8.240 nan 0.000 0.543 146 A N 1.784 124.437 122.820 -0.278 0.000 2.327 146 A HA 0.595 4.917 4.320 0.002 0.000 0.255 146 A C 1.914 179.390 177.584 -0.180 0.000 1.099 146 A CA 0.107 51.906 52.037 -0.398 0.000 0.801 146 A CB 0.241 18.642 19.000 -0.999 0.000 1.062 146 A HN 0.544 nan 8.150 nan 0.000 0.496 147 S N -0.385 115.236 115.700 -0.132 0.000 2.383 147 S HA -0.082 4.389 4.470 0.002 0.000 0.227 147 S C 0.618 175.221 174.600 0.004 0.000 1.026 147 S CA 0.918 59.090 58.200 -0.046 0.000 0.981 147 S CB -0.220 62.963 63.200 -0.028 0.000 0.818 147 S HN 0.646 nan 8.310 nan 0.000 0.472 148 Q N 2.051 121.883 119.800 0.054 0.000 2.322 148 Q HA 0.471 4.812 4.340 0.002 0.000 0.256 148 Q C -0.762 175.328 176.000 0.150 0.000 0.960 148 Q CA 0.270 56.142 55.803 0.115 0.000 0.934 148 Q CB 1.326 30.170 28.738 0.177 0.000 1.200 148 Q HN 0.508 nan 8.270 nan 0.000 0.435 149 K N 1.489 121.946 120.400 0.095 0.000 2.208 149 K HA 0.369 4.690 4.320 0.002 0.000 0.247 149 K C -0.265 176.387 176.600 0.087 0.000 0.953 149 K CA -0.824 55.518 56.287 0.092 0.000 0.837 149 K CB 2.059 34.588 32.500 0.047 0.000 1.131 149 K HN 0.254 nan 8.250 nan 0.000 0.431 150 K N 1.942 122.396 120.400 0.090 0.000 2.298 150 K HA 0.025 4.347 4.320 0.002 0.000 0.280 150 K C 0.779 177.406 176.600 0.045 0.000 1.032 150 K CA -0.170 56.154 56.287 0.063 0.000 0.958 150 K CB 0.598 33.136 32.500 0.063 0.000 0.978 150 K HN 0.424 nan 8.250 nan 0.000 0.472 151 L N 2.989 124.233 121.223 0.035 0.000 2.095 151 L HA 0.050 4.392 4.340 0.002 0.000 0.204 151 L C 1.259 178.143 176.870 0.024 0.000 1.080 151 L CA 1.660 56.516 54.840 0.027 0.000 0.759 151 L CB -0.081 41.992 42.059 0.023 0.000 0.914 151 L HN 0.678 nan 8.230 nan 0.000 0.439 152 S N -0.992 114.722 115.700 0.024 0.000 2.661 152 S HA 0.239 4.711 4.470 0.002 0.000 0.245 152 S C -0.032 174.581 174.600 0.021 0.000 1.117 152 S CA -0.506 57.706 58.200 0.020 0.000 1.091 152 S CB -0.551 62.660 63.200 0.018 0.000 0.887 152 S HN 0.405 nan 8.310 nan 0.000 0.491 153 T N 4.371 118.940 114.554 0.025 0.000 2.851 153 T HA 0.336 4.688 4.350 0.002 0.000 0.298 153 T C -2.624 172.088 174.700 0.021 0.000 0.977 153 T CA -0.968 61.147 62.100 0.025 0.000 1.126 153 T CB 0.695 69.582 68.868 0.031 0.000 0.916 153 T HN 0.238 nan 8.240 nan 0.000 0.529 154 P HA 0.034 nan 4.420 nan 0.000 0.261 154 P C -0.115 177.195 177.300 0.016 0.000 1.183 154 P CA -0.148 62.962 63.100 0.016 0.000 0.761 154 P CB 0.332 32.041 31.700 0.015 0.000 0.785 155 Q N 1.872 121.680 119.800 0.014 0.000 2.313 155 Q HA 0.523 4.865 4.340 0.002 0.000 0.266 155 Q C 0.790 176.797 176.000 0.012 0.000 0.989 155 Q CA 0.555 56.365 55.803 0.013 0.000 0.890 155 Q CB 1.018 29.762 28.738 0.010 0.000 1.200 155 Q HN 0.747 nan 8.270 nan 0.000 0.396 156 G N 1.266 110.073 108.800 0.012 0.000 2.342 156 G HA2 0.197 4.158 3.960 0.002 0.000 0.297 156 G HA3 0.197 4.158 3.960 0.002 0.000 0.297 156 G C -1.882 173.025 174.900 0.012 0.000 1.313 156 G CA -0.782 44.324 45.100 0.011 0.000 0.830 156 G HN 0.504 nan 8.290 nan 0.000 0.506 157 D N -1.098 119.309 120.400 0.011 0.000 2.274 157 D HA 0.511 5.152 4.640 0.002 0.000 0.239 157 D C 0.504 176.812 176.300 0.014 0.000 1.104 157 D CA -0.412 53.594 54.000 0.010 0.000 0.840 157 D CB 0.984 41.788 40.800 0.007 0.000 1.100 157 D HN 0.374 nan 8.370 nan 0.000 0.477 158 C N 3.054 122.365 119.300 0.018 0.000 2.760 158 C HA 0.146 4.607 4.460 0.002 0.000 0.293 158 C C 2.115 177.118 174.990 0.021 0.000 1.383 158 C CA 0.102 59.134 59.018 0.023 0.000 1.771 158 C CB -1.629 26.131 27.740 0.033 0.000 2.353 158 C HN 0.762 nan 8.230 nan 0.000 0.578 159 S N 0.932 116.640 115.700 0.013 0.000 2.419 159 S HA -0.078 4.393 4.470 0.002 0.000 0.233 159 S C 1.900 176.504 174.600 0.007 0.000 1.016 159 S CA 1.704 59.909 58.200 0.009 0.000 0.974 159 S CB -0.441 62.761 63.200 0.003 0.000 0.786 159 S HN 0.612 nan 8.310 nan 0.000 0.492 160 G N 1.904 110.709 108.800 0.007 0.000 2.404 160 G HA2 -0.005 3.956 3.960 0.002 0.000 0.215 160 G HA3 -0.005 3.956 3.960 0.002 0.000 0.215 160 G C 1.428 176.330 174.900 0.004 0.000 1.174 160 G CA 0.815 45.916 45.100 0.002 0.000 0.780 160 G HN 0.514 nan 8.290 nan 0.000 0.537 161 L N 0.772 122.006 121.223 0.019 0.000 2.093 161 L HA 0.006 4.347 4.340 0.002 0.000 0.208 161 L C 3.357 180.250 176.870 0.039 0.000 1.085 161 L CA 0.951 55.811 54.840 0.033 0.000 0.755 161 L CB -0.279 41.809 42.059 0.049 0.000 0.904 161 L HN 0.290 nan 8.230 nan 0.000 0.435 162 A N -1.032 121.810 122.820 0.037 0.000 1.933 162 A HA -0.227 4.094 4.320 0.002 0.000 0.218 162 A C 2.546 180.146 177.584 0.027 0.000 1.175 162 A CA 1.960 54.024 52.037 0.045 0.000 0.628 162 A CB -0.664 18.356 19.000 0.033 0.000 0.814 162 A HN 0.373 nan 8.150 nan 0.000 0.444 163 S N -0.622 115.078 115.700 0.001 0.000 2.368 163 S HA -0.218 4.253 4.470 0.002 0.000 0.225 163 S C 2.033 176.590 174.600 -0.071 0.000 1.030 163 S CA 1.676 59.862 58.200 -0.023 0.000 0.999 163 S CB -0.349 62.835 63.200 -0.026 0.000 0.844 163 S HN 0.677 nan 8.310 nan 0.000 0.459 164 E N -0.161 119.983 120.200 -0.094 0.000 2.077 164 E HA -0.119 4.232 4.350 0.002 0.000 0.193 164 E C 2.021 178.394 176.600 -0.378 0.000 0.989 164 E CA 1.411 57.667 56.400 -0.240 0.000 0.800 164 E CB -0.297 29.321 29.700 -0.137 0.000 0.746 164 E HN 0.407 nan 8.360 nan 0.000 0.452 165 V N 0.385 120.255 119.914 -0.073 0.000 2.515 165 V HA -0.111 4.010 4.120 0.002 0.000 0.250 165 V C 2.144 178.355 176.094 0.196 0.000 1.058 165 V CA 2.049 64.415 62.300 0.111 0.000 1.064 165 V CB -0.525 31.456 31.823 0.265 0.000 0.675 165 V HN 0.513 nan 8.190 nan 0.000 0.461 166 G N -0.253 108.632 108.800 0.143 0.000 2.469 166 G HA2 -0.228 3.733 3.960 0.002 0.000 0.219 166 G HA3 -0.228 3.733 3.960 0.002 0.000 0.219 166 G C 1.581 176.544 174.900 0.106 0.000 1.150 166 G CA 0.915 46.114 45.100 0.166 0.000 0.763 166 G HN 0.651 nan 8.290 nan 0.000 0.561 167 G N -0.218 108.537 108.800 -0.075 0.000 2.422 167 G HA2 -0.157 3.805 3.960 0.002 0.000 0.218 167 G HA3 -0.157 3.805 3.960 0.002 0.000 0.218 167 G C 1.594 176.448 174.900 -0.078 0.000 1.146 167 G CA 1.024 46.048 45.100 -0.127 0.000 0.769 167 G HN 0.431 nan 8.290 nan 0.000 0.547 168 Y N 0.059 120.381 120.300 0.036 0.000 2.200 168 Y HA 0.094 4.645 4.550 0.002 0.000 0.290 168 Y C 2.490 178.344 175.900 -0.076 0.000 1.137 168 Y CA 0.114 58.182 58.100 -0.053 0.000 1.163 168 Y CB -0.999 37.377 38.460 -0.140 0.000 0.988 168 Y HN 0.170 nan 8.280 nan 0.000 0.518 169 F N 0.640 120.693 119.950 0.171 0.000 2.126 169 F HA -0.222 4.306 4.527 0.002 0.000 0.299 169 F C 2.031 177.881 175.800 0.082 0.000 1.096 169 F CA 1.675 59.743 58.000 0.114 0.000 1.255 169 F CB -0.561 38.490 39.000 0.085 0.000 0.997 169 F HN 0.039 nan 8.300 nan 0.000 0.479 170 D N 0.057 120.594 120.400 0.229 0.000 2.178 170 D HA -0.129 4.512 4.640 0.002 0.000 0.201 170 D C 2.111 178.476 176.300 0.109 0.000 0.980 170 D CA 1.019 55.101 54.000 0.138 0.000 0.842 170 D CB -0.309 40.543 40.800 0.087 0.000 0.948 170 D HN 0.259 nan 8.370 nan 0.000 0.472 171 K N 0.336 120.802 120.400 0.109 0.000 2.057 171 K HA -0.086 4.236 4.320 0.002 0.000 0.207 171 K C 2.159 178.807 176.600 0.079 0.000 1.049 171 K CA 0.672 57.011 56.287 0.088 0.000 0.931 171 K CB -0.084 32.477 32.500 0.103 0.000 0.714 171 K HN 0.014 nan 8.250 nan 0.000 0.440 172 V N 1.254 121.224 119.914 0.094 0.000 2.255 172 V HA -0.273 3.848 4.120 0.002 0.000 0.247 172 V C 2.201 178.359 176.094 0.107 0.000 1.051 172 V CA 2.224 64.581 62.300 0.094 0.000 1.018 172 V CB -0.822 31.072 31.823 0.119 0.000 0.641 172 V HN 0.393 nan 8.190 nan 0.000 0.445 173 T N 0.543 115.171 114.554 0.123 0.000 2.665 173 T HA -0.249 4.102 4.350 0.002 0.000 0.268 173 T C 2.045 176.790 174.700 0.075 0.000 1.035 173 T CA 1.917 64.077 62.100 0.100 0.000 1.151 173 T CB -0.519 68.408 68.868 0.098 0.000 0.862 173 T HN 0.597 nan 8.240 nan 0.000 0.438 174 A N 1.239 124.100 122.820 0.068 0.000 1.902 174 A HA 0.170 4.491 4.320 0.002 0.000 0.217 174 A C 2.628 180.241 177.584 0.048 0.000 1.181 174 A CA 1.839 53.906 52.037 0.051 0.000 0.623 174 A CB -1.028 18.000 19.000 0.046 0.000 0.818 174 A HN 0.524 nan 8.150 nan 0.000 0.443 175 A N 0.266 123.116 122.820 0.051 0.000 1.930 175 A HA 0.012 4.334 4.320 0.002 0.000 0.217 175 A C 2.027 179.646 177.584 0.058 0.000 1.175 175 A CA 1.494 53.555 52.037 0.040 0.000 0.627 175 A CB -0.592 18.423 19.000 0.026 0.000 0.815 175 A HN 1.014 nan 8.150 nan 0.000 0.443 176 I N -4.424 116.197 120.570 0.086 0.000 3.968 176 I HA 0.241 4.412 4.170 0.002 0.000 0.328 176 I C 0.728 176.902 176.117 0.095 0.000 1.290 176 I CA -0.144 61.232 61.300 0.126 0.000 1.163 176 I CB 0.197 38.317 38.000 0.200 0.000 1.024 176 I HN -0.021 nan 8.210 nan 0.000 0.413 177 S N 0.000 115.740 115.700 0.067 0.000 2.498 177 S HA 0.000 4.471 4.470 0.002 0.000 0.327 177 S CA 0.000 58.229 58.200 0.049 0.000 1.107 177 S CB 0.000 63.225 63.200 0.041 0.000 0.593 177 S HN 0.000 nan 8.310 nan 0.000 0.517