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 3g3z_1_B DATA FIRST_RESID 2 DATA SEQUENCE NQLDQLGTRI NLICNVFDKW IGQQDLNYNL FAVLYTLATE GSRTQKHIGE DATA SEQUENCE KWSLPKQTVS GVCKTLAGQG LIEWQEGEQD RRKRLLSLTE TGKAYAAPLT DATA SEQUENCE ESAQEFSDKV FATFGDKRTT RLFADLDALA EVXEKTISEN K VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 2 N HA 0.000 nan 4.740 nan 0.000 0.220 2 N C 0.000 175.513 175.510 0.005 0.000 1.280 2 N CA 0.000 53.053 53.050 0.004 0.000 0.885 2 N CB 0.000 38.490 38.487 0.004 0.000 1.341 3 Q N 1.499 121.302 119.800 0.005 0.000 2.079 3 Q HA -0.053 4.292 4.340 0.007 0.000 0.200 3 Q C 1.608 177.612 176.000 0.007 0.000 0.974 3 Q CA 0.928 56.735 55.803 0.006 0.000 0.840 3 Q CB 0.248 28.989 28.738 0.006 0.000 0.898 3 Q HN 0.596 nan 8.270 nan 0.000 0.430 4 L N 1.269 122.496 121.223 0.007 0.000 2.042 4 L HA -0.224 4.120 4.340 0.007 0.000 0.210 4 L C 2.264 179.138 176.870 0.008 0.000 1.076 4 L CA 1.614 56.459 54.840 0.007 0.000 0.749 4 L CB -0.405 41.658 42.059 0.007 0.000 0.893 4 L HN 0.340 nan 8.230 nan 0.000 0.432 5 D N -0.797 119.607 120.400 0.007 0.000 2.097 5 D HA -0.228 4.417 4.640 0.007 0.000 0.197 5 D C 1.966 178.271 176.300 0.008 0.000 0.984 5 D CA 1.212 55.217 54.000 0.007 0.000 0.826 5 D CB 0.125 40.929 40.800 0.006 0.000 0.973 5 D HN 0.488 nan 8.370 nan 0.000 0.460 6 Q N -0.042 119.762 119.800 0.008 0.000 2.124 6 Q HA -0.163 4.182 4.340 0.007 0.000 0.202 6 Q C 2.306 178.312 176.000 0.011 0.000 0.977 6 Q CA 0.897 56.705 55.803 0.009 0.000 0.850 6 Q CB -0.013 28.730 28.738 0.008 0.000 0.901 6 Q HN 0.286 nan 8.270 nan 0.000 0.429 7 L N -0.145 121.084 121.223 0.011 0.000 2.049 7 L HA 0.064 4.408 4.340 0.007 0.000 0.203 7 L C 2.107 178.985 176.870 0.013 0.000 1.074 7 L CA 2.142 56.989 54.840 0.013 0.000 0.749 7 L CB -0.967 41.099 42.059 0.012 0.000 0.907 7 L HN 0.098 nan 8.230 nan 0.000 0.439 8 G N -0.955 107.852 108.800 0.011 0.000 2.446 8 G HA2 -0.339 3.626 3.960 0.007 0.000 0.217 8 G HA3 -0.339 3.626 3.960 0.007 0.000 0.217 8 G C 1.514 176.421 174.900 0.011 0.000 1.168 8 G CA 1.711 46.818 45.100 0.010 0.000 0.771 8 G HN 0.552 nan 8.290 nan 0.000 0.551 9 T N -0.712 113.849 114.554 0.011 0.000 2.708 9 T HA -0.088 4.266 4.350 0.007 0.000 0.266 9 T C 2.290 176.999 174.700 0.015 0.000 1.037 9 T CA 1.274 63.381 62.100 0.012 0.000 1.146 9 T CB -0.322 68.553 68.868 0.011 0.000 0.865 9 T HN 0.295 nan 8.240 nan 0.000 0.435 10 R N 1.102 121.612 120.500 0.016 0.000 2.082 10 R HA -0.041 4.304 4.340 0.007 0.000 0.234 10 R C 2.722 179.035 176.300 0.022 0.000 1.136 10 R CA 2.082 58.194 56.100 0.019 0.000 0.935 10 R CB -0.772 29.540 30.300 0.019 0.000 0.842 10 R HN 0.708 nan 8.270 nan 0.000 0.430 11 I N -0.845 119.737 120.570 0.020 0.000 2.286 11 I HA -0.225 3.950 4.170 0.007 0.000 0.248 11 I C 1.787 177.917 176.117 0.022 0.000 1.115 11 I CA 1.561 62.874 61.300 0.021 0.000 1.392 11 I CB -0.510 37.501 38.000 0.017 0.000 1.065 11 I HN 0.065 nan 8.210 nan 0.000 0.418 12 N N 1.177 119.888 118.700 0.018 0.000 2.142 12 N HA -0.134 4.610 4.740 0.007 0.000 0.186 12 N C 1.942 177.467 175.510 0.025 0.000 1.023 12 N CA 1.511 54.571 53.050 0.016 0.000 0.852 12 N CB -0.186 38.307 38.487 0.011 0.000 0.998 12 N HN 0.331 nan 8.380 nan 0.000 0.424 13 L N 1.618 122.857 121.223 0.027 0.000 1.989 13 L HA -0.080 4.265 4.340 0.007 0.000 0.211 13 L C 2.206 179.107 176.870 0.052 0.000 1.071 13 L CA 1.321 56.182 54.840 0.034 0.000 0.749 13 L CB -0.617 41.460 42.059 0.030 0.000 0.890 13 L HN 0.103 nan 8.230 nan 0.000 0.431 14 I N -1.518 119.084 120.570 0.053 0.000 2.315 14 I HA -0.355 3.819 4.170 0.007 0.000 0.248 14 I C 2.308 178.494 176.117 0.114 0.000 1.117 14 I CA 1.346 62.690 61.300 0.074 0.000 1.404 14 I CB -0.054 37.975 38.000 0.048 0.000 1.071 14 I HN 0.427 nan 8.210 nan 0.000 0.419 15 C N 0.813 120.166 119.300 0.089 0.000 2.429 15 C HA -0.140 4.325 4.460 0.007 0.000 0.277 15 C C 2.457 177.526 174.990 0.132 0.000 1.262 15 C CA 1.066 60.154 59.018 0.115 0.000 1.733 15 C CB -1.717 26.047 27.740 0.040 0.000 2.010 15 C HN 0.579 nan 8.230 nan 0.000 0.483 16 N N 0.865 119.612 118.700 0.080 0.000 2.120 16 N HA -0.094 4.651 4.740 0.007 0.000 0.188 16 N C 1.637 177.199 175.510 0.086 0.000 1.024 16 N CA 1.105 54.191 53.050 0.060 0.000 0.852 16 N CB -0.461 38.048 38.487 0.036 0.000 1.003 16 N HN 0.343 nan 8.380 nan 0.000 0.424 17 V N 0.455 120.441 119.914 0.120 0.000 2.295 17 V HA -0.204 3.920 4.120 0.007 0.000 0.246 17 V C 1.942 178.165 176.094 0.215 0.000 1.049 17 V CA 1.342 63.731 62.300 0.148 0.000 1.024 17 V CB -0.707 31.209 31.823 0.154 0.000 0.648 17 V HN 0.201 nan 8.190 nan 0.000 0.447 18 F N 1.579 121.593 119.950 0.106 0.000 2.126 18 F HA -0.198 4.332 4.527 0.004 0.000 0.299 18 F C 2.172 178.032 175.800 0.100 0.000 1.096 18 F CA 1.966 60.047 58.000 0.134 0.000 1.255 18 F CB -0.432 38.655 39.000 0.146 0.000 0.997 18 F HN 0.211 nan 8.300 nan 0.000 0.479 19 D N 0.112 120.559 120.400 0.079 0.000 2.144 19 D HA -0.190 4.455 4.640 0.007 0.000 0.199 19 D C 2.194 178.419 176.300 -0.125 0.000 0.984 19 D CA 1.180 55.149 54.000 -0.051 0.000 0.834 19 D CB -0.284 40.518 40.800 0.003 0.000 0.955 19 D HN 0.270 nan 8.370 nan 0.000 0.465 20 K N -0.592 119.772 120.400 -0.061 0.000 2.057 20 K HA -0.145 4.179 4.320 0.007 0.000 0.206 20 K C 1.959 178.460 176.600 -0.165 0.000 1.050 20 K CA 0.889 57.127 56.287 -0.082 0.000 0.935 20 K CB -0.196 32.296 32.500 -0.013 0.000 0.715 20 K HN 0.157 nan 8.250 nan 0.000 0.439 21 W N 1.136 122.212 121.300 -0.373 0.000 2.358 21 W HA -0.130 4.532 4.660 0.002 0.000 0.303 21 W C 1.295 177.445 176.519 -0.614 0.000 1.208 21 W CA 1.456 58.448 57.345 -0.587 0.000 1.274 21 W CB -0.112 28.798 29.460 -0.917 0.000 1.138 21 W HN -0.001 nan 8.180 nan 0.000 0.515 22 I N 0.725 120.867 120.570 -0.713 0.000 2.226 22 I HA -0.226 3.948 4.170 0.007 0.000 0.245 22 I C 2.656 178.392 176.117 -0.634 0.000 1.100 22 I CA 1.567 62.334 61.300 -0.890 0.000 1.374 22 I CB -1.320 36.232 38.000 -0.747 0.000 1.057 22 I HN 0.191 nan 8.210 nan 0.000 0.413 23 G N 0.130 108.672 108.800 -0.430 0.000 2.442 23 G HA2 -0.236 3.728 3.960 0.007 0.000 0.219 23 G HA3 -0.236 3.728 3.960 0.007 0.000 0.219 23 G C 1.547 176.243 174.900 -0.340 0.000 1.141 23 G CA 0.333 45.252 45.100 -0.301 0.000 0.763 23 G HN 0.363 nan 8.290 nan 0.000 0.554 24 Q N -0.124 119.409 119.800 -0.446 0.000 2.226 24 Q HA -0.089 4.256 4.340 0.007 0.000 0.204 24 Q C 2.187 177.891 176.000 -0.493 0.000 0.975 24 Q CA 0.854 56.395 55.803 -0.436 0.000 0.866 24 Q CB -0.097 28.354 28.738 -0.478 0.000 0.915 24 Q HN 0.463 nan 8.270 nan 0.000 0.440 25 Q N 0.375 119.775 119.800 -0.666 0.000 2.415 25 Q HA 0.013 4.357 4.340 0.007 0.000 0.206 25 Q C -0.418 175.384 176.000 -0.330 0.000 0.946 25 Q CA 0.208 55.677 55.803 -0.556 0.000 0.951 25 Q CB -0.004 28.292 28.738 -0.738 0.000 1.026 25 Q HN 0.290 nan 8.270 nan 0.000 0.510 26 D N -0.139 120.099 120.400 -0.271 0.000 2.746 26 D HA -0.163 4.481 4.640 0.007 0.000 0.236 26 D C -1.077 175.158 176.300 -0.107 0.000 1.129 26 D CA 0.471 54.376 54.000 -0.159 0.000 0.691 26 D CB -0.925 39.808 40.800 -0.112 0.000 1.077 26 D HN 0.206 nan 8.370 nan 0.000 0.432 27 L N -0.640 120.497 121.223 -0.144 0.000 2.397 27 L HA 0.600 4.944 4.340 0.007 0.000 0.251 27 L C 0.328 177.139 176.870 -0.099 0.000 1.064 27 L CA -1.273 53.520 54.840 -0.080 0.000 0.859 27 L CB 1.575 43.606 42.059 -0.046 0.000 1.468 27 L HN 0.061 nan 8.230 nan 0.000 0.411 28 N N -1.797 116.877 118.700 -0.044 0.000 2.525 28 N HA 0.215 4.959 4.740 0.007 0.000 0.288 28 N C 0.337 175.859 175.510 0.020 0.000 1.242 28 N CA -0.794 52.245 53.050 -0.019 0.000 0.905 28 N CB 0.540 39.036 38.487 0.016 0.000 1.258 28 N HN 0.597 nan 8.380 nan 0.000 0.551 29 Y N 0.302 120.560 120.300 -0.070 0.000 2.128 29 Y HA -0.187 4.368 4.550 0.008 0.000 0.284 29 Y C 1.341 177.246 175.900 0.009 0.000 1.154 29 Y CA 1.975 60.048 58.100 -0.046 0.000 1.149 29 Y CB -0.370 38.093 38.460 0.004 0.000 0.976 29 Y HN 0.658 nan 8.280 nan 0.000 0.505 30 N N -0.051 118.726 118.700 0.128 0.000 2.104 30 N HA -0.226 4.519 4.740 0.007 0.000 0.190 30 N C 1.770 177.257 175.510 -0.038 0.000 1.024 30 N CA 1.522 54.602 53.050 0.050 0.000 0.853 30 N CB -0.284 38.264 38.487 0.103 0.000 1.008 30 N HN 0.331 nan 8.380 nan 0.000 0.424 31 L N -0.232 120.982 121.223 -0.015 0.000 2.027 31 L HA -0.126 4.218 4.340 0.007 0.000 0.206 31 L C 2.187 179.022 176.870 -0.059 0.000 1.074 31 L CA 0.906 55.732 54.840 -0.024 0.000 0.745 31 L CB -0.422 41.642 42.059 0.007 0.000 0.898 31 L HN 0.170 nan 8.230 nan 0.000 0.433 32 F N 0.976 120.783 119.950 -0.238 0.000 2.095 32 F HA -0.301 4.233 4.527 0.011 0.000 0.298 32 F C 2.482 178.011 175.800 -0.452 0.000 1.104 32 F CA 1.420 59.230 58.000 -0.317 0.000 1.232 32 F CB -0.317 38.426 39.000 -0.429 0.000 0.987 32 F HN 0.022 nan 8.300 nan 0.000 0.475 33 A N -0.287 122.190 122.820 -0.571 0.000 1.927 33 A HA -0.207 4.117 4.320 0.007 0.000 0.220 33 A C 2.272 179.631 177.584 -0.376 0.000 1.185 33 A CA 2.429 53.948 52.037 -0.863 0.000 0.639 33 A CB -1.395 17.240 19.000 -0.607 0.000 0.820 33 A HN 0.317 nan 8.150 nan 0.000 0.451 34 V N -0.517 119.266 119.914 -0.218 0.000 2.379 34 V HA -0.134 3.990 4.120 0.007 0.000 0.243 34 V C 2.523 178.534 176.094 -0.138 0.000 1.035 34 V CA 1.565 63.798 62.300 -0.112 0.000 1.035 34 V CB -0.670 31.105 31.823 -0.080 0.000 0.673 34 V HN 0.538 nan 8.190 nan 0.000 0.457 35 L N -1.282 119.839 121.223 -0.170 0.000 2.027 35 L HA -0.185 4.159 4.340 0.007 0.000 0.206 35 L C 2.528 179.292 176.870 -0.178 0.000 1.074 35 L CA 1.997 56.759 54.840 -0.130 0.000 0.745 35 L CB -0.609 41.421 42.059 -0.049 0.000 0.898 35 L HN 0.371 nan 8.230 nan 0.000 0.433 36 Y N 0.769 120.754 120.300 -0.525 0.000 2.200 36 Y HA -0.245 4.311 4.550 0.010 0.000 0.290 36 Y C 2.676 178.448 175.900 -0.212 0.000 1.137 36 Y CA 1.956 59.728 58.100 -0.547 0.000 1.163 36 Y CB -0.444 37.228 38.460 -1.312 0.000 0.988 36 Y HN 0.086 nan 8.280 nan 0.000 0.518 37 T N 0.997 115.493 114.554 -0.096 0.000 2.708 37 T HA -0.208 4.146 4.350 0.007 0.000 0.266 37 T C 2.040 176.697 174.700 -0.072 0.000 1.037 37 T CA 1.923 64.048 62.100 0.042 0.000 1.146 37 T CB -0.597 68.419 68.868 0.247 0.000 0.865 37 T HN 0.291 nan 8.240 nan 0.000 0.435 38 L N 0.630 121.801 121.223 -0.087 0.000 2.141 38 L HA -0.028 4.316 4.340 0.007 0.000 0.209 38 L C 3.001 179.795 176.870 -0.126 0.000 1.094 38 L CA 0.997 55.779 54.840 -0.096 0.000 0.763 38 L CB -0.620 41.378 42.059 -0.100 0.000 0.908 38 L HN 0.249 nan 8.230 nan 0.000 0.437 39 A N 0.034 122.752 122.820 -0.169 0.000 1.930 39 A HA -0.173 4.151 4.320 0.007 0.000 0.217 39 A C 2.404 179.861 177.584 -0.212 0.000 1.175 39 A CA 2.145 54.079 52.037 -0.173 0.000 0.627 39 A CB -0.665 18.234 19.000 -0.170 0.000 0.815 39 A HN 0.506 nan 8.150 nan 0.000 0.443 40 T N -3.276 111.087 114.554 -0.318 0.000 3.033 40 T HA 0.114 4.468 4.350 0.007 0.000 0.248 40 T C 1.464 176.070 174.700 -0.157 0.000 1.040 40 T CA 0.966 62.893 62.100 -0.288 0.000 1.133 40 T CB -0.118 68.459 68.868 -0.485 0.000 0.895 40 T HN 0.524 nan 8.240 nan 0.000 0.465 41 E N 1.075 121.200 120.200 -0.125 0.000 2.400 41 E HA 0.409 4.764 4.350 0.007 0.000 0.195 41 E C 1.346 177.896 176.600 -0.083 0.000 1.012 41 E CA 0.134 56.488 56.400 -0.077 0.000 0.875 41 E CB 0.249 29.931 29.700 -0.031 0.000 0.859 41 E HN 0.689 nan 8.360 nan 0.000 0.498 42 G N 1.466 110.212 108.800 -0.089 0.000 2.568 42 G HA2 -0.252 3.713 3.960 0.007 0.000 0.222 42 G HA3 -0.252 3.713 3.960 0.007 0.000 0.222 42 G C -0.221 174.628 174.900 -0.085 0.000 1.321 42 G CA -0.335 44.717 45.100 -0.081 0.000 0.893 42 G HN 0.164 nan 8.290 nan 0.000 0.569 43 S N 1.675 117.326 115.700 -0.081 0.000 2.525 43 S HA 0.525 4.999 4.470 0.007 0.000 0.285 43 S C 0.516 175.055 174.600 -0.100 0.000 1.283 43 S CA 0.146 58.297 58.200 -0.081 0.000 1.072 43 S CB 0.495 63.657 63.200 -0.062 0.000 0.867 43 S HN 0.680 nan 8.310 nan 0.000 0.492 44 R N 1.181 121.629 120.500 -0.086 0.000 2.774 44 R HA 0.442 4.786 4.340 0.007 0.000 0.272 44 R C -0.173 176.126 176.300 -0.003 0.000 1.000 44 R CA -0.744 55.297 56.100 -0.099 0.000 0.906 44 R CB 1.098 31.343 30.300 -0.092 0.000 1.227 44 R HN 0.719 nan 8.270 nan 0.000 0.468 45 T N -1.512 113.069 114.554 0.046 0.000 2.882 45 T HA 0.136 4.491 4.350 0.007 0.000 0.287 45 T C 1.208 176.003 174.700 0.159 0.000 1.014 45 T CA -0.481 61.688 62.100 0.116 0.000 1.049 45 T CB 1.053 69.991 68.868 0.117 0.000 1.001 45 T HN 0.438 nan 8.240 nan 0.000 0.525 46 Q N 0.214 120.119 119.800 0.176 0.000 2.135 46 Q HA -0.177 4.167 4.340 0.007 0.000 0.204 46 Q C 2.240 178.333 176.000 0.154 0.000 0.981 46 Q CA 1.832 57.738 55.803 0.173 0.000 0.856 46 Q CB -0.225 28.637 28.738 0.208 0.000 0.902 46 Q HN 0.819 nan 8.270 nan 0.000 0.425 47 K N 0.029 120.516 120.400 0.145 0.000 2.026 47 K HA -0.255 4.069 4.320 0.007 0.000 0.208 47 K C 1.872 178.548 176.600 0.126 0.000 1.048 47 K CA 1.801 58.160 56.287 0.120 0.000 0.929 47 K CB -0.250 32.313 32.500 0.104 0.000 0.713 47 K HN 0.268 nan 8.250 nan 0.000 0.439 48 H N -0.044 119.063 119.070 0.062 0.000 2.321 48 H HA -0.026 4.535 4.556 0.008 0.000 0.300 48 H C 1.769 177.142 175.328 0.075 0.000 1.087 48 H CA 2.411 58.489 56.048 0.050 0.000 1.319 48 H CB -0.091 29.692 29.762 0.036 0.000 1.379 48 H HN 0.229 nan 8.280 nan 0.000 0.501 49 I N 0.059 120.742 120.570 0.190 0.000 2.163 49 I HA -0.238 3.937 4.170 0.007 0.000 0.243 49 I C 2.761 178.989 176.117 0.185 0.000 1.085 49 I CA 1.417 62.840 61.300 0.205 0.000 1.347 49 I CB -0.606 37.512 38.000 0.196 0.000 1.044 49 I HN 0.497 nan 8.210 nan 0.000 0.408 50 G N 0.015 108.898 108.800 0.137 0.000 2.408 50 G HA2 -0.193 3.771 3.960 0.007 0.000 0.217 50 G HA3 -0.193 3.771 3.960 0.007 0.000 0.217 50 G C 1.553 176.510 174.900 0.095 0.000 1.150 50 G CA 0.501 45.684 45.100 0.138 0.000 0.776 50 G HN 0.404 nan 8.290 nan 0.000 0.542 51 E N -0.029 120.178 120.200 0.013 0.000 2.072 51 E HA -0.045 4.309 4.350 0.007 0.000 0.190 51 E C 2.328 178.854 176.600 -0.123 0.000 0.982 51 E CA 0.773 57.145 56.400 -0.046 0.000 0.803 51 E CB -0.058 29.600 29.700 -0.071 0.000 0.755 51 E HN 0.408 nan 8.360 nan 0.000 0.453 52 K N 0.177 120.431 120.400 -0.242 0.000 2.009 52 K HA -0.175 4.150 4.320 0.007 0.000 0.210 52 K C 1.034 177.373 176.600 -0.436 0.000 1.049 52 K CA 1.529 57.566 56.287 -0.418 0.000 0.929 52 K CB -0.074 32.116 32.500 -0.516 0.000 0.714 52 K HN 0.150 nan 8.250 nan 0.000 0.440 53 W N 0.864 122.182 121.300 0.030 0.000 3.330 53 W HA 0.250 4.913 4.660 0.005 0.000 0.348 53 W C -0.076 176.582 176.519 0.231 0.000 1.205 53 W CA -0.144 57.288 57.345 0.145 0.000 1.841 53 W CB 0.389 29.893 29.460 0.073 0.000 1.084 53 W HN -0.081 nan 8.180 nan 0.000 0.665 54 S N 1.125 116.969 115.700 0.240 0.000 3.706 54 S HA -0.192 4.282 4.470 0.007 0.000 0.363 54 S C -0.297 174.442 174.600 0.231 0.000 0.999 54 S CA 0.454 58.765 58.200 0.185 0.000 1.143 54 S CB -1.932 61.359 63.200 0.152 0.000 0.902 54 S HN 0.201 nan 8.310 nan 0.000 0.476 55 L N 1.403 122.769 121.223 0.237 0.000 2.346 55 L HA 0.578 4.922 4.340 0.007 0.000 0.274 55 L C -1.854 175.101 176.870 0.142 0.000 1.007 55 L CA -2.431 52.537 54.840 0.214 0.000 0.818 55 L CB 1.394 43.608 42.059 0.258 0.000 1.284 55 L HN -0.014 nan 8.230 nan 0.000 0.424 56 P HA 0.130 nan 4.420 nan 0.000 0.272 56 P C -0.157 177.196 177.300 0.089 0.000 1.240 56 P CA -0.426 62.727 63.100 0.088 0.000 0.791 56 P CB 0.920 32.664 31.700 0.073 0.000 0.978 57 K N 0.687 121.133 120.400 0.076 0.000 2.103 57 K HA -0.210 4.115 4.320 0.007 0.000 0.207 57 K C 2.038 178.685 176.600 0.079 0.000 1.048 57 K CA 1.754 58.088 56.287 0.078 0.000 0.930 57 K CB -0.192 32.346 32.500 0.064 0.000 0.716 57 K HN 0.418 nan 8.250 nan 0.000 0.444 58 Q N -0.003 119.838 119.800 0.068 0.000 2.119 58 Q HA -0.073 4.271 4.340 0.007 0.000 0.201 58 Q C 2.087 178.130 176.000 0.071 0.000 0.972 58 Q CA 1.649 57.490 55.803 0.062 0.000 0.847 58 Q CB -0.321 28.447 28.738 0.050 0.000 0.903 58 Q HN 0.232 nan 8.270 nan 0.000 0.433 59 T N 0.195 114.798 114.554 0.080 0.000 2.652 59 T HA -0.152 4.202 4.350 0.007 0.000 0.267 59 T C 1.928 176.683 174.700 0.092 0.000 1.039 59 T CA 1.619 63.772 62.100 0.089 0.000 1.153 59 T CB -0.443 68.491 68.868 0.111 0.000 0.863 59 T HN 0.057 nan 8.240 nan 0.000 0.428 60 V N 1.462 121.438 119.914 0.103 0.000 2.332 60 V HA -0.188 3.936 4.120 0.007 0.000 0.248 60 V C 2.731 178.895 176.094 0.117 0.000 1.055 60 V CA 1.889 64.253 62.300 0.107 0.000 1.038 60 V CB -0.934 30.962 31.823 0.120 0.000 0.651 60 V HN 0.428 nan 8.190 nan 0.000 0.450 61 S N 0.511 116.282 115.700 0.118 0.000 2.359 61 S HA -0.149 4.326 4.470 0.007 0.000 0.224 61 S C 2.095 176.768 174.600 0.121 0.000 1.035 61 S CA 1.498 59.777 58.200 0.132 0.000 1.018 61 S CB -0.786 62.470 63.200 0.093 0.000 0.876 61 S HN 0.709 nan 8.310 nan 0.000 0.448 62 G N 1.295 110.148 108.800 0.089 0.000 2.433 62 G HA2 -0.176 3.789 3.960 0.007 0.000 0.216 62 G HA3 -0.176 3.789 3.960 0.007 0.000 0.216 62 G C 1.470 176.411 174.900 0.068 0.000 1.186 62 G CA 1.109 46.252 45.100 0.071 0.000 0.779 62 G HN 0.423 nan 8.290 nan 0.000 0.543 63 V N 0.438 120.389 119.914 0.062 0.000 2.407 63 V HA -0.218 3.906 4.120 0.007 0.000 0.248 63 V C 3.017 179.130 176.094 0.033 0.000 1.055 63 V CA 1.748 64.070 62.300 0.037 0.000 1.049 63 V CB -0.617 31.221 31.823 0.025 0.000 0.662 63 V HN 0.511 nan 8.190 nan 0.000 0.455 64 C N -0.691 118.654 119.300 0.075 0.000 2.435 64 C HA -0.105 4.359 4.460 0.007 0.000 0.279 64 C C 2.736 177.826 174.990 0.167 0.000 1.321 64 C CA 0.910 59.977 59.018 0.081 0.000 1.752 64 C CB -0.851 27.010 27.740 0.203 0.000 1.959 64 C HN 0.568 nan 8.230 nan 0.000 0.500 65 K N 0.801 121.317 120.400 0.195 0.000 2.009 65 K HA -0.170 4.154 4.320 0.007 0.000 0.210 65 K C 1.981 178.638 176.600 0.096 0.000 1.049 65 K CA 2.058 58.451 56.287 0.176 0.000 0.929 65 K CB -0.269 32.298 32.500 0.112 0.000 0.714 65 K HN 0.449 nan 8.250 nan 0.000 0.440 66 T N 1.725 116.308 114.554 0.048 0.000 2.708 66 T HA -0.131 4.224 4.350 0.007 0.000 0.266 66 T C 1.815 176.498 174.700 -0.028 0.000 1.037 66 T CA 1.381 63.485 62.100 0.006 0.000 1.146 66 T CB -0.203 68.662 68.868 -0.004 0.000 0.865 66 T HN 0.139 nan 8.240 nan 0.000 0.435 67 L N 0.708 121.900 121.223 -0.051 0.000 2.083 67 L HA -0.066 4.278 4.340 0.007 0.000 0.209 67 L C 3.047 179.851 176.870 -0.111 0.000 1.083 67 L CA 1.148 55.923 54.840 -0.108 0.000 0.752 67 L CB -0.665 41.314 42.059 -0.134 0.000 0.899 67 L HN 0.261 nan 8.230 nan 0.000 0.433 68 A N 0.197 122.971 122.820 -0.076 0.000 1.930 68 A HA -0.081 4.243 4.320 0.007 0.000 0.217 68 A C 2.380 179.973 177.584 0.015 0.000 1.175 68 A CA 1.552 53.567 52.037 -0.037 0.000 0.627 68 A CB -1.054 18.006 19.000 0.100 0.000 0.815 68 A HN 0.434 nan 8.150 nan 0.000 0.443 69 G N -0.968 107.846 108.800 0.023 0.000 2.422 69 G HA2 -0.155 3.809 3.960 0.007 0.000 0.218 69 G HA3 -0.155 3.809 3.960 0.007 0.000 0.218 69 G C 1.454 176.341 174.900 -0.022 0.000 1.140 69 G CA 0.763 45.870 45.100 0.013 0.000 0.775 69 G HN 0.630 nan 8.290 nan 0.000 0.545 70 Q N -0.301 119.467 119.800 -0.053 0.000 2.482 70 Q HA 0.214 4.558 4.340 0.007 0.000 0.209 70 Q C 1.728 177.674 176.000 -0.090 0.000 0.961 70 Q CA 0.253 56.005 55.803 -0.086 0.000 0.945 70 Q CB 0.155 28.811 28.738 -0.137 0.000 1.012 70 Q HN 0.484 nan 8.270 nan 0.000 0.515 71 G N 0.704 109.462 108.800 -0.069 0.000 2.153 71 G HA2 -0.281 3.683 3.960 0.007 0.000 0.252 71 G HA3 -0.281 3.683 3.960 0.007 0.000 0.252 71 G C 0.546 175.393 174.900 -0.089 0.000 0.994 71 G CA 0.339 45.402 45.100 -0.062 0.000 0.698 71 G HN 0.374 nan 8.290 nan 0.000 0.521 72 L N -0.471 120.676 121.223 -0.127 0.000 2.249 72 L HA 0.393 4.737 4.340 0.007 0.000 0.207 72 L C 1.751 178.535 176.870 -0.143 0.000 1.090 72 L CA 1.018 55.770 54.840 -0.146 0.000 0.802 72 L CB -0.140 41.791 42.059 -0.214 0.000 0.947 72 L HN 0.603 nan 8.230 nan 0.000 0.453 73 I N -2.320 118.140 120.570 -0.183 0.000 3.067 73 I HA 0.566 4.740 4.170 0.007 0.000 0.312 73 I C -0.973 174.984 176.117 -0.266 0.000 1.073 73 I CA -0.682 60.466 61.300 -0.253 0.000 1.016 73 I CB 2.244 40.020 38.000 -0.374 0.000 1.227 73 I HN -0.036 nan 8.210 nan 0.000 0.456 74 E N 1.978 121.993 120.200 -0.309 0.000 2.372 74 E HA 0.332 4.686 4.350 0.007 0.000 0.279 74 E C -2.167 174.294 176.600 -0.231 0.000 0.946 74 E CA -0.861 55.426 56.400 -0.189 0.000 0.769 74 E CB 1.592 31.266 29.700 -0.043 0.000 1.230 74 E HN 0.628 nan 8.360 nan 0.000 0.442 75 W N 2.220 123.515 121.300 -0.009 0.000 2.351 75 W HA 0.219 4.883 4.660 0.007 0.000 0.311 75 W C 0.503 177.018 176.519 -0.008 0.000 1.168 75 W CA -0.440 56.901 57.345 -0.007 0.000 1.200 75 W CB 1.605 31.063 29.460 -0.004 0.000 1.221 75 W HN 0.662 nan 8.180 nan 0.000 0.519 76 Q N 2.405 122.316 119.800 0.184 0.000 2.315 76 Q HA -0.056 4.288 4.340 0.007 0.000 0.289 76 Q C 0.478 176.549 176.000 0.119 0.000 1.044 76 Q CA 0.258 56.128 55.803 0.112 0.000 0.920 76 Q CB 0.847 29.627 28.738 0.071 0.000 1.214 76 Q HN 0.292 nan 8.270 nan 0.000 0.392 77 E N 1.376 121.622 120.200 0.078 0.000 2.408 77 E HA 0.407 4.761 4.350 0.007 0.000 0.259 77 E C 0.029 176.653 176.600 0.040 0.000 1.110 77 E CA 0.609 57.041 56.400 0.054 0.000 0.929 77 E CB 1.050 30.772 29.700 0.037 0.000 0.971 77 E HN 0.824 nan 8.360 nan 0.000 0.438 78 G N 0.484 109.299 108.800 0.025 0.000 2.316 78 G HA2 -0.002 3.962 3.960 0.007 0.000 0.296 78 G HA3 -0.002 3.962 3.960 0.007 0.000 0.296 78 G C 0.009 174.911 174.900 0.004 0.000 1.399 78 G CA -0.450 44.660 45.100 0.016 0.000 0.833 78 G HN 0.445 nan 8.290 nan 0.000 0.565 79 E N -0.652 119.549 120.200 0.001 0.000 2.230 79 E HA 0.057 4.411 4.350 0.007 0.000 0.192 79 E C 1.042 177.636 176.600 -0.010 0.000 0.987 79 E CA 0.317 56.714 56.400 -0.005 0.000 0.841 79 E CB 0.039 29.737 29.700 -0.003 0.000 0.783 79 E HN 0.545 nan 8.360 nan 0.000 0.481 80 Q N 1.361 121.158 119.800 -0.005 0.000 2.474 80 Q HA -0.004 4.341 4.340 0.007 0.000 0.256 80 Q C -0.482 175.502 176.000 -0.027 0.000 1.048 80 Q CA -0.236 55.562 55.803 -0.008 0.000 0.922 80 Q CB 0.376 29.116 28.738 0.005 0.000 1.288 80 Q HN 0.071 nan 8.270 nan 0.000 0.484 81 D N 1.018 121.397 120.400 -0.034 0.000 2.472 81 D HA -0.074 4.571 4.640 0.007 0.000 0.237 81 D C 1.032 177.274 176.300 -0.097 0.000 1.141 81 D CA 0.325 54.286 54.000 -0.065 0.000 0.875 81 D CB 0.551 41.319 40.800 -0.054 0.000 1.192 81 D HN 0.456 nan 8.370 nan 0.000 0.450 82 R N 2.814 123.202 120.500 -0.187 0.000 2.134 82 R HA -0.272 4.073 4.340 0.007 0.000 0.248 82 R C 1.986 178.102 176.300 -0.307 0.000 1.143 82 R CA 1.941 57.824 56.100 -0.362 0.000 0.957 82 R CB -0.070 29.851 30.300 -0.632 0.000 0.867 82 R HN 0.565 nan 8.270 nan 0.000 0.441 83 R N 0.363 120.753 120.500 -0.184 0.000 2.193 83 R HA -0.105 4.240 4.340 0.007 0.000 0.229 83 R C 1.340 177.689 176.300 0.081 0.000 1.110 83 R CA 1.671 57.765 56.100 -0.009 0.000 0.988 83 R CB -0.139 30.160 30.300 -0.002 0.000 0.871 83 R HN 0.213 nan 8.270 nan 0.000 0.458 84 K N 0.347 120.773 120.400 0.044 0.000 2.379 84 K HA 0.130 4.454 4.320 0.007 0.000 0.194 84 K C 0.304 176.960 176.600 0.092 0.000 1.031 84 K CA -0.032 56.295 56.287 0.066 0.000 1.037 84 K CB 0.376 32.896 32.500 0.034 0.000 0.824 84 K HN 0.146 nan 8.250 nan 0.000 0.516 85 R N 1.210 121.782 120.500 0.119 0.000 2.531 85 R HA 0.221 4.565 4.340 0.007 0.000 0.273 85 R C -0.034 176.404 176.300 0.230 0.000 1.070 85 R CA -0.468 55.724 56.100 0.154 0.000 1.112 85 R CB 0.589 30.976 30.300 0.145 0.000 1.049 85 R HN -0.003 nan 8.270 nan 0.000 0.508 86 L N 2.743 124.050 121.223 0.141 0.000 2.462 86 L HA 0.020 4.365 4.340 0.007 0.000 0.272 86 L C 0.033 176.934 176.870 0.053 0.000 1.166 86 L CA -0.225 54.663 54.840 0.081 0.000 0.880 86 L CB 0.129 42.204 42.059 0.026 0.000 1.142 86 L HN 0.226 nan 8.230 nan 0.000 0.473 87 L N 3.256 124.452 121.223 -0.046 0.000 2.357 87 L HA 0.514 4.858 4.340 0.007 0.000 0.273 87 L C 0.078 176.842 176.870 -0.176 0.000 1.080 87 L CA 0.489 55.181 54.840 -0.246 0.000 0.803 87 L CB 1.612 43.486 42.059 -0.307 0.000 1.174 87 L HN 0.647 nan 8.230 nan 0.000 0.443 88 S N 3.144 118.718 115.700 -0.210 0.000 2.536 88 S HA 0.584 5.058 4.470 0.007 0.000 0.271 88 S C -1.218 173.289 174.600 -0.155 0.000 1.134 88 S CA -0.710 57.405 58.200 -0.142 0.000 0.897 88 S CB 0.868 64.013 63.200 -0.092 0.000 1.094 88 S HN 0.360 nan 8.310 nan 0.000 0.473 89 L N 4.325 125.477 121.223 -0.119 0.000 2.490 89 L HA 0.284 4.628 4.340 0.007 0.000 0.274 89 L C 1.495 178.318 176.870 -0.079 0.000 1.201 89 L CA 0.717 55.497 54.840 -0.099 0.000 0.869 89 L CB 0.456 42.473 42.059 -0.070 0.000 1.123 89 L HN 0.957 nan 8.230 nan 0.000 0.484 90 T N -0.120 114.388 114.554 -0.077 0.000 2.732 90 T HA 0.149 4.503 4.350 0.007 0.000 0.287 90 T C 1.126 175.806 174.700 -0.034 0.000 0.993 90 T CA -0.602 61.466 62.100 -0.053 0.000 0.966 90 T CB 0.639 69.474 68.868 -0.054 0.000 1.047 90 T HN 0.540 nan 8.240 nan 0.000 0.527 91 E N 0.631 120.817 120.200 -0.023 0.000 2.085 91 E HA -0.146 4.209 4.350 0.007 0.000 0.194 91 E C 2.518 179.117 176.600 -0.002 0.000 0.994 91 E CA 2.114 58.507 56.400 -0.012 0.000 0.801 91 E CB -1.072 28.622 29.700 -0.009 0.000 0.743 91 E HN 0.958 nan 8.360 nan 0.000 0.453 92 T N -1.850 112.700 114.554 -0.007 0.000 2.867 92 T HA -0.053 4.302 4.350 0.007 0.000 0.268 92 T C 2.063 176.780 174.700 0.028 0.000 1.057 92 T CA 1.303 63.406 62.100 0.007 0.000 1.136 92 T CB -0.564 68.294 68.868 -0.016 0.000 0.874 92 T HN 0.175 nan 8.240 nan 0.000 0.466 93 G N 1.754 110.553 108.800 -0.002 0.000 2.402 93 G HA2 -0.119 3.845 3.960 0.007 0.000 0.216 93 G HA3 -0.119 3.845 3.960 0.007 0.000 0.216 93 G C 1.690 176.626 174.900 0.059 0.000 1.162 93 G CA 0.587 45.696 45.100 0.015 0.000 0.777 93 G HN 0.538 nan 8.290 nan 0.000 0.539 94 K N 0.656 121.068 120.400 0.020 0.000 2.057 94 K HA 0.013 4.338 4.320 0.007 0.000 0.207 94 K C 2.934 179.552 176.600 0.030 0.000 1.049 94 K CA 1.083 57.378 56.287 0.013 0.000 0.931 94 K CB -0.241 32.256 32.500 -0.005 0.000 0.714 94 K HN 0.265 nan 8.250 nan 0.000 0.440 95 A N 0.753 123.599 122.820 0.043 0.000 1.902 95 A HA -0.204 4.121 4.320 0.007 0.000 0.217 95 A C 2.073 179.694 177.584 0.062 0.000 1.181 95 A CA 1.279 53.343 52.037 0.044 0.000 0.623 95 A CB -0.806 18.221 19.000 0.044 0.000 0.818 95 A HN 0.437 nan 8.150 nan 0.000 0.443 96 Y N 0.320 120.605 120.300 -0.026 0.000 2.274 96 Y HA -0.053 4.502 4.550 0.007 0.000 0.290 96 Y C 2.425 178.312 175.900 -0.022 0.000 1.145 96 Y CA 1.349 59.432 58.100 -0.027 0.000 1.203 96 Y CB -0.126 38.312 38.460 -0.037 0.000 0.984 96 Y HN 0.305 nan 8.280 nan 0.000 0.533 97 A N -0.381 122.457 122.820 0.031 0.000 2.132 97 A HA 0.213 4.538 4.320 0.007 0.000 0.213 97 A C 2.265 179.829 177.584 -0.032 0.000 1.154 97 A CA 0.776 52.799 52.037 -0.023 0.000 0.753 97 A CB -1.017 17.998 19.000 0.024 0.000 0.826 97 A HN 0.518 nan 8.150 nan 0.000 0.469 98 A N 1.285 124.090 122.820 -0.025 0.000 1.873 98 A HA -0.110 4.215 4.320 0.007 0.000 0.218 98 A C 0.189 177.771 177.584 -0.004 0.000 1.193 98 A CA 2.126 54.158 52.037 -0.007 0.000 0.629 98 A CB -1.718 17.279 19.000 -0.005 0.000 0.826 98 A HN 0.439 nan 8.150 nan 0.000 0.447 99 P HA -0.122 nan 4.420 nan 0.000 0.217 99 P C 1.640 178.940 177.300 -0.000 0.000 1.150 99 P CA 0.875 63.951 63.100 -0.039 0.000 0.832 99 P CB -0.090 31.545 31.700 -0.109 0.000 0.787 100 L N -0.787 120.424 121.223 -0.020 0.000 2.046 100 L HA -0.116 4.228 4.340 0.007 0.000 0.208 100 L C 2.003 179.027 176.870 0.257 0.000 1.077 100 L CA 2.198 57.083 54.840 0.074 0.000 0.747 100 L CB -1.600 40.485 42.059 0.044 0.000 0.896 100 L HN -0.071 nan 8.230 nan 0.000 0.432 101 T N -0.592 114.098 114.554 0.227 0.000 2.821 101 T HA -0.153 4.201 4.350 0.007 0.000 0.267 101 T C 1.684 176.539 174.700 0.259 0.000 1.046 101 T CA 1.646 63.925 62.100 0.298 0.000 1.139 101 T CB -0.189 68.759 68.868 0.133 0.000 0.871 101 T HN 0.469 nan 8.240 nan 0.000 0.454 102 E N 1.180 121.483 120.200 0.172 0.000 2.028 102 E HA -0.112 4.242 4.350 0.007 0.000 0.191 102 E C 2.540 179.260 176.600 0.200 0.000 0.988 102 E CA 1.449 57.939 56.400 0.151 0.000 0.799 102 E CB -0.194 29.564 29.700 0.096 0.000 0.755 102 E HN 0.504 nan 8.360 nan 0.000 0.447 103 S N 0.712 116.543 115.700 0.218 0.000 2.447 103 S HA -0.050 4.424 4.470 0.007 0.000 0.233 103 S C 2.088 176.981 174.600 0.487 0.000 1.006 103 S CA 0.890 59.264 58.200 0.290 0.000 0.957 103 S CB 0.003 63.322 63.200 0.198 0.000 0.773 103 S HN 0.268 nan 8.310 nan 0.000 0.507 104 A N 0.937 124.059 122.820 0.503 0.000 1.897 104 A HA -0.012 4.313 4.320 0.007 0.000 0.215 104 A C 2.253 180.011 177.584 0.289 0.000 1.181 104 A CA 1.645 53.945 52.037 0.438 0.000 0.620 104 A CB -0.985 18.303 19.000 0.479 0.000 0.821 104 A HN 0.582 nan 8.150 nan 0.000 0.443 105 Q N 0.024 119.990 119.800 0.276 0.000 2.079 105 Q HA -0.160 4.184 4.340 0.007 0.000 0.200 105 Q C 1.895 178.000 176.000 0.176 0.000 0.974 105 Q CA 2.162 58.085 55.803 0.200 0.000 0.840 105 Q CB -0.310 28.527 28.738 0.166 0.000 0.898 105 Q HN 0.757 nan 8.270 nan 0.000 0.430 106 E N -1.129 119.193 120.200 0.203 0.000 2.023 106 E HA -0.206 4.149 4.350 0.007 0.000 0.196 106 E C 1.627 178.352 176.600 0.207 0.000 1.003 106 E CA 1.337 57.852 56.400 0.191 0.000 0.809 106 E CB -0.363 29.462 29.700 0.207 0.000 0.755 106 E HN 0.424 nan 8.360 nan 0.000 0.449 107 F N 0.866 120.858 119.950 0.071 0.000 2.126 107 F HA -0.208 4.320 4.527 0.002 0.000 0.299 107 F C 2.588 178.359 175.800 -0.048 0.000 1.096 107 F CA 1.756 59.726 58.000 -0.051 0.000 1.255 107 F CB -0.766 38.030 39.000 -0.340 0.000 0.997 107 F HN 0.014 nan 8.300 nan 0.000 0.479 108 S N -0.237 115.484 115.700 0.036 0.000 2.383 108 S HA -0.202 4.273 4.470 0.007 0.000 0.229 108 S C 1.784 176.473 174.600 0.149 0.000 1.030 108 S CA 1.848 60.108 58.200 0.100 0.000 1.002 108 S CB -0.505 62.780 63.200 0.141 0.000 0.829 108 S HN 0.471 nan 8.310 nan 0.000 0.467 109 D N 0.945 121.400 120.400 0.092 0.000 2.103 109 D HA -0.008 4.637 4.640 0.007 0.000 0.199 109 D C 2.136 178.468 176.300 0.054 0.000 0.978 109 D CA 0.995 55.050 54.000 0.091 0.000 0.829 109 D CB -0.265 40.583 40.800 0.081 0.000 0.981 109 D HN 0.465 nan 8.370 nan 0.000 0.464 110 K N 0.501 120.901 120.400 0.001 0.000 2.063 110 K HA -0.080 4.244 4.320 0.007 0.000 0.208 110 K C 2.169 178.698 176.600 -0.120 0.000 1.048 110 K CA 0.748 57.011 56.287 -0.040 0.000 0.928 110 K CB -0.263 32.215 32.500 -0.037 0.000 0.713 110 K HN 0.009 nan 8.250 nan 0.000 0.442 111 V N 0.564 120.313 119.914 -0.274 0.000 2.358 111 V HA -0.175 3.949 4.120 0.007 0.000 0.246 111 V C 1.544 177.372 176.094 -0.444 0.000 1.047 111 V CA 1.603 63.609 62.300 -0.490 0.000 1.035 111 V CB -0.364 30.925 31.823 -0.890 0.000 0.658 111 V HN 0.183 nan 8.190 nan 0.000 0.452 112 F N -0.210 119.673 119.950 -0.112 0.000 2.693 112 F HA 0.391 4.926 4.527 0.013 0.000 0.303 112 F C 2.006 177.882 175.800 0.126 0.000 1.097 112 F CA 0.383 58.378 58.000 -0.009 0.000 1.330 112 F CB -0.618 38.326 39.000 -0.094 0.000 1.067 112 F HN 0.041 nan 8.300 nan 0.000 0.565 113 A N 0.487 123.409 122.820 0.170 0.000 1.915 113 A HA -0.338 3.986 4.320 0.007 0.000 0.220 113 A C 2.363 180.020 177.584 0.122 0.000 1.198 113 A CA 2.775 54.884 52.037 0.119 0.000 0.647 113 A CB -1.405 17.627 19.000 0.053 0.000 0.825 113 A HN 0.411 nan 8.150 nan 0.000 0.456 114 T N -4.050 110.576 114.554 0.121 0.000 3.118 114 T HA 0.270 4.625 4.350 0.007 0.000 0.260 114 T C 0.254 174.898 174.700 -0.093 0.000 1.139 114 T CA -0.005 62.085 62.100 -0.017 0.000 1.085 114 T CB -0.423 68.368 68.868 -0.127 0.000 0.934 114 T HN 0.109 nan 8.240 nan 0.000 0.518 115 F N 1.667 121.630 119.950 0.021 0.000 2.399 115 F HA 0.671 5.201 4.527 0.004 0.000 0.334 115 F C 1.223 177.039 175.800 0.027 0.000 1.097 115 F CA -1.091 56.928 58.000 0.033 0.000 1.076 115 F CB 1.000 40.066 39.000 0.109 0.000 1.162 115 F HN 0.130 nan 8.300 nan 0.000 0.495 116 G N 0.904 109.796 108.800 0.154 0.000 2.528 116 G HA2 0.126 4.090 3.960 0.007 0.000 0.289 116 G HA3 0.126 4.090 3.960 0.007 0.000 0.289 116 G C 0.352 175.300 174.900 0.079 0.000 1.192 116 G CA -0.479 44.674 45.100 0.089 0.000 0.921 116 G HN 0.625 nan 8.290 nan 0.000 0.512 117 D N -0.051 120.368 120.400 0.032 0.000 2.178 117 D HA -0.083 4.561 4.640 0.007 0.000 0.202 117 D C 2.313 178.601 176.300 -0.020 0.000 0.974 117 D CA 0.894 54.890 54.000 -0.007 0.000 0.841 117 D CB 0.242 41.040 40.800 -0.004 0.000 0.953 117 D HN 0.442 nan 8.370 nan 0.000 0.478 118 K N 0.535 120.932 120.400 -0.004 0.000 2.009 118 K HA -0.111 4.213 4.320 0.007 0.000 0.210 118 K C 2.281 178.869 176.600 -0.020 0.000 1.049 118 K CA 0.947 57.228 56.287 -0.010 0.000 0.929 118 K CB -0.030 32.467 32.500 -0.004 0.000 0.714 118 K HN -0.002 nan 8.250 nan 0.000 0.440 119 R N 0.324 120.826 120.500 0.004 0.000 2.081 119 R HA -0.121 4.223 4.340 0.007 0.000 0.235 119 R C 2.682 178.961 176.300 -0.035 0.000 1.131 119 R CA 2.032 58.148 56.100 0.027 0.000 0.960 119 R CB -0.497 29.865 30.300 0.103 0.000 0.856 119 R HN 0.482 nan 8.270 nan 0.000 0.436 120 T N -2.315 112.170 114.554 -0.116 0.000 2.770 120 T HA -0.080 4.275 4.350 0.007 0.000 0.263 120 T C 1.964 176.229 174.700 -0.725 0.000 1.039 120 T CA 1.667 63.444 62.100 -0.538 0.000 1.142 120 T CB -0.564 67.941 68.868 -0.606 0.000 0.868 120 T HN 0.070 nan 8.240 nan 0.000 0.435 121 T N 1.478 115.864 114.554 -0.279 0.000 2.685 121 T HA -0.144 4.210 4.350 0.007 0.000 0.268 121 T C 2.110 176.770 174.700 -0.067 0.000 1.034 121 T CA 1.884 63.941 62.100 -0.071 0.000 1.149 121 T CB -0.361 68.504 68.868 -0.004 0.000 0.860 121 T HN 0.343 nan 8.240 nan 0.000 0.449 122 R N 0.746 121.192 120.500 -0.090 0.000 2.075 122 R HA 0.056 4.401 4.340 0.007 0.000 0.232 122 R C 2.245 178.512 176.300 -0.056 0.000 1.126 122 R CA 1.031 57.103 56.100 -0.046 0.000 0.963 122 R CB -0.988 29.294 30.300 -0.031 0.000 0.858 122 R HN 0.369 nan 8.270 nan 0.000 0.435 123 L N -0.207 120.931 121.223 -0.141 0.000 2.042 123 L HA -0.111 4.233 4.340 0.007 0.000 0.210 123 L C 1.690 178.546 176.870 -0.024 0.000 1.076 123 L CA 1.810 56.572 54.840 -0.129 0.000 0.749 123 L CB -0.582 41.333 42.059 -0.240 0.000 0.893 123 L HN 0.128 nan 8.230 nan 0.000 0.432 124 F N 0.188 120.130 119.950 -0.013 0.000 2.186 124 F HA -0.027 4.504 4.527 0.006 0.000 0.299 124 F C 2.606 178.388 175.800 -0.030 0.000 1.090 124 F CA 0.730 58.708 58.000 -0.037 0.000 1.307 124 F CB -1.744 37.219 39.000 -0.063 0.000 1.019 124 F HN 0.216 nan 8.300 nan 0.000 0.489 125 A N -0.150 122.758 122.820 0.147 0.000 1.969 125 A HA -0.155 4.169 4.320 0.007 0.000 0.218 125 A C 2.017 179.634 177.584 0.054 0.000 1.169 125 A CA 1.816 53.899 52.037 0.077 0.000 0.635 125 A CB -0.742 18.286 19.000 0.047 0.000 0.810 125 A HN 0.232 nan 8.150 nan 0.000 0.445 126 D N 0.101 120.531 120.400 0.049 0.000 2.097 126 D HA -0.105 4.540 4.640 0.007 0.000 0.195 126 D C 1.959 178.285 176.300 0.044 0.000 0.989 126 D CA 1.045 55.067 54.000 0.037 0.000 0.827 126 D CB -0.336 40.481 40.800 0.029 0.000 0.966 126 D HN 0.431 nan 8.370 nan 0.000 0.456 127 L N 0.877 122.141 121.223 0.068 0.000 2.012 127 L HA -0.202 4.142 4.340 0.007 0.000 0.210 127 L C 2.031 178.921 176.870 0.035 0.000 1.073 127 L CA 1.147 56.022 54.840 0.059 0.000 0.748 127 L CB -0.335 41.779 42.059 0.092 0.000 0.891 127 L HN -0.059 nan 8.230 nan 0.000 0.431 128 D N 0.167 120.589 120.400 0.037 0.000 2.092 128 D HA -0.207 4.437 4.640 0.007 0.000 0.193 128 D C 2.233 178.540 176.300 0.012 0.000 0.994 128 D CA 1.649 55.657 54.000 0.014 0.000 0.828 128 D CB -0.260 40.548 40.800 0.014 0.000 0.963 128 D HN 0.342 nan 8.370 nan 0.000 0.450 129 A N 1.014 123.844 122.820 0.018 0.000 1.883 129 A HA -0.157 4.167 4.320 0.007 0.000 0.217 129 A C 2.312 179.903 177.584 0.012 0.000 1.186 129 A CA 1.009 53.054 52.037 0.013 0.000 0.624 129 A CB -0.899 18.110 19.000 0.015 0.000 0.822 129 A HN 0.261 nan 8.150 nan 0.000 0.444 130 L N -0.781 120.451 121.223 0.015 0.000 1.989 130 L HA -0.246 4.098 4.340 0.007 0.000 0.211 130 L C 3.014 179.890 176.870 0.009 0.000 1.071 130 L CA 1.724 56.572 54.840 0.013 0.000 0.749 130 L CB -0.636 41.433 42.059 0.017 0.000 0.890 130 L HN 0.467 nan 8.230 nan 0.000 0.431 131 A N -0.272 122.552 122.820 0.007 0.000 1.892 131 A HA -0.285 4.039 4.320 0.007 0.000 0.218 131 A C 1.980 179.564 177.584 0.001 0.000 1.188 131 A CA 2.018 54.056 52.037 0.002 0.000 0.631 131 A CB -0.647 18.349 19.000 -0.006 0.000 0.822 131 A HN 0.578 nan 8.150 nan 0.000 0.447 132 E N -0.118 120.083 120.200 0.001 0.000 2.049 132 E HA -0.109 4.245 4.350 0.007 0.000 0.198 132 E C 0.928 177.530 176.600 0.003 0.000 1.007 132 E CA 1.098 57.498 56.400 0.001 0.000 0.809 132 E CB -0.566 29.135 29.700 0.002 0.000 0.749 132 E HN 0.482 nan 8.360 nan 0.000 0.450 136 K N 1.606 122.009 120.400 0.004 0.000 2.057 136 K HA -0.012 4.312 4.320 0.007 0.000 0.207 136 K C 1.814 178.417 176.600 0.004 0.000 1.049 136 K CA 1.879 58.169 56.287 0.004 0.000 0.931 136 K CB -0.197 32.306 32.500 0.004 0.000 0.714 136 K HN 0.082 nan 8.250 nan 0.000 0.440 137 T N 1.767 116.324 114.554 0.005 0.000 2.788 137 T HA -0.073 4.282 4.350 0.007 0.000 0.268 137 T C 2.043 176.746 174.700 0.005 0.000 1.044 137 T CA 1.277 63.380 62.100 0.005 0.000 1.139 137 T CB -0.103 68.768 68.868 0.005 0.000 0.867 137 T HN 0.174 nan 8.240 nan 0.000 0.454 138 I N 1.143 121.716 120.570 0.006 0.000 2.226 138 I HA -0.168 4.007 4.170 0.007 0.000 0.245 138 I C 2.710 178.831 176.117 0.006 0.000 1.100 138 I CA 0.907 62.211 61.300 0.006 0.000 1.374 138 I CB -0.371 37.633 38.000 0.007 0.000 1.057 138 I HN 0.167 nan 8.210 nan 0.000 0.413 139 S N 0.368 116.071 115.700 0.006 0.000 2.359 139 S HA -0.233 4.241 4.470 0.007 0.000 0.224 139 S C 1.848 176.451 174.600 0.005 0.000 1.035 139 S CA 1.504 59.707 58.200 0.006 0.000 1.018 139 S CB -0.363 62.840 63.200 0.005 0.000 0.876 139 S HN 0.470 nan 8.310 nan 0.000 0.448 140 E N 1.338 121.541 120.200 0.005 0.000 2.070 140 E HA -0.163 4.192 4.350 0.007 0.000 0.197 140 E C 1.761 178.364 176.600 0.005 0.000 1.004 140 E CA 1.207 57.610 56.400 0.004 0.000 0.805 140 E CB -0.265 29.438 29.700 0.004 0.000 0.744 140 E HN 0.394 nan 8.360 nan 0.000 0.451 141 N N 0.927 119.629 118.700 0.005 0.000 2.381 141 N HA -0.059 4.685 4.740 0.007 0.000 0.182 141 N C 0.605 176.118 175.510 0.005 0.000 1.025 141 N CA 0.732 53.785 53.050 0.005 0.000 0.888 141 N CB 0.049 38.539 38.487 0.005 0.000 0.965 141 N HN 0.138 nan 8.380 nan 0.000 0.438 142 K N 0.000 120.403 120.400 0.006 0.000 2.780 142 K HA 0.000 4.324 4.320 0.007 0.000 0.191 142 K CA 0.000 56.291 56.287 0.006 0.000 0.838 142 K CB 0.000 32.504 32.500 0.007 0.000 1.064 142 K HN 0.000 nan 8.250 nan 0.000 0.543