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 3bom_1_C DATA FIRST_RESID 1 DATA SEQUENCE SLSAKDKANV KAIWGKILPK SDEIGEQALS RMLVVYPQTK AYFSHWASVA DATA SEQUENCE PGSAPVKKHG ITIMNQIDDC VGHMDDLFGF LTKLSELHAT KLRVDPTNFK DATA SEQUENCE ILAHNLIVVI AAYFPAEFTP EIHLSVDKFL QQLALALAEK YR 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 1 S HA 0.000 nan 4.470 nan 0.000 0.327 1 S C 0.000 174.645 174.600 0.075 0.000 1.055 1 S CA 0.000 58.255 58.200 0.091 0.000 1.107 1 S CB 0.000 63.240 63.200 0.067 0.000 0.593 2 L N 3.137 124.408 121.223 0.079 0.000 2.349 2 L HA 0.549 4.887 4.340 -0.003 0.000 0.275 2 L C 1.155 178.045 176.870 0.034 0.000 1.115 2 L CA -0.520 54.356 54.840 0.060 0.000 0.820 2 L CB 1.186 43.281 42.059 0.060 0.000 1.135 2 L HN 0.962 nan 8.230 nan 0.000 0.445 3 S N 1.756 117.470 115.700 0.024 0.000 2.632 3 S HA 0.381 4.849 4.470 -0.003 0.000 0.267 3 S C 1.132 175.731 174.600 -0.002 0.000 1.276 3 S CA -0.182 58.024 58.200 0.010 0.000 0.998 3 S CB 1.630 64.835 63.200 0.009 0.000 0.953 3 S HN 0.695 nan 8.310 nan 0.000 0.547 4 A N 1.236 124.051 122.820 -0.008 0.000 1.940 4 A HA -0.138 4.180 4.320 -0.003 0.000 0.219 4 A C 2.169 179.741 177.584 -0.021 0.000 1.176 4 A CA 1.978 54.004 52.037 -0.019 0.000 0.631 4 A CB -0.987 18.002 19.000 -0.018 0.000 0.814 4 A HN 0.955 nan 8.150 nan 0.000 0.446 5 K N -0.492 119.900 120.400 -0.013 0.000 2.057 5 K HA -0.186 4.132 4.320 -0.003 0.000 0.207 5 K C 1.432 178.026 176.600 -0.010 0.000 1.049 5 K CA 1.621 57.901 56.287 -0.011 0.000 0.931 5 K CB -0.182 32.315 32.500 -0.006 0.000 0.714 5 K HN 0.416 nan 8.250 nan 0.000 0.440 6 D N 0.744 121.142 120.400 -0.003 0.000 2.104 6 D HA -0.163 4.475 4.640 -0.003 0.000 0.194 6 D C 1.741 178.024 176.300 -0.028 0.000 0.994 6 D CA 1.330 55.333 54.000 0.004 0.000 0.830 6 D CB 0.015 40.830 40.800 0.025 0.000 0.959 6 D HN 0.269 nan 8.370 nan 0.000 0.452 7 K N 0.671 121.041 120.400 -0.051 0.000 2.057 7 K HA -0.054 4.264 4.320 -0.003 0.000 0.207 7 K C 2.186 178.725 176.600 -0.102 0.000 1.049 7 K CA 1.110 57.334 56.287 -0.106 0.000 0.931 7 K CB -0.080 32.361 32.500 -0.097 0.000 0.714 7 K HN 0.016 nan 8.250 nan 0.000 0.440 8 A N 1.939 124.722 122.820 -0.061 0.000 1.902 8 A HA -0.196 4.122 4.320 -0.003 0.000 0.217 8 A C 1.809 179.376 177.584 -0.029 0.000 1.181 8 A CA 1.671 53.680 52.037 -0.047 0.000 0.623 8 A CB -0.478 18.503 19.000 -0.032 0.000 0.818 8 A HN 0.219 nan 8.150 nan 0.000 0.443 9 N N 0.112 118.803 118.700 -0.014 0.000 2.120 9 N HA -0.111 4.626 4.740 -0.003 0.000 0.188 9 N C 1.693 177.232 175.510 0.048 0.000 1.024 9 N CA 1.549 54.609 53.050 0.017 0.000 0.852 9 N CB -0.595 37.907 38.487 0.026 0.000 1.003 9 N HN 0.250 nan 8.380 nan 0.000 0.424 10 V N 1.494 121.410 119.914 0.004 0.000 2.295 10 V HA -0.206 3.912 4.120 -0.003 0.000 0.246 10 V C 2.154 178.267 176.094 0.032 0.000 1.049 10 V CA 1.531 63.828 62.300 -0.006 0.000 1.024 10 V CB -0.357 31.255 31.823 -0.351 0.000 0.648 10 V HN 0.304 nan 8.190 nan 0.000 0.447 11 K N 0.076 120.435 120.400 -0.069 0.000 2.097 11 K HA -0.137 4.181 4.320 -0.003 0.000 0.206 11 K C 2.298 178.923 176.600 0.041 0.000 1.049 11 K CA 1.456 57.724 56.287 -0.033 0.000 0.933 11 K CB -0.418 32.032 32.500 -0.083 0.000 0.717 11 K HN 0.484 nan 8.250 nan 0.000 0.442 12 A N 1.337 124.172 122.820 0.025 0.000 1.858 12 A HA -0.175 4.143 4.320 -0.003 0.000 0.216 12 A C 2.134 179.722 177.584 0.007 0.000 1.190 12 A CA 1.365 53.409 52.037 0.011 0.000 0.617 12 A CB -0.488 18.515 19.000 0.005 0.000 0.827 12 A HN 0.255 nan 8.150 nan 0.000 0.443 13 I N -1.625 118.979 120.570 0.057 0.000 2.394 13 I HA -0.161 4.007 4.170 -0.003 0.000 0.251 13 I C 2.146 178.196 176.117 -0.112 0.000 1.136 13 I CA 0.822 62.113 61.300 -0.014 0.000 1.425 13 I CB -0.251 37.815 38.000 0.109 0.000 1.079 13 I HN 0.555 nan 8.210 nan 0.000 0.425 14 W N 0.773 122.001 121.300 -0.120 0.000 2.421 14 W HA -0.090 4.568 4.660 -0.004 0.000 0.270 14 W C 2.234 178.670 176.519 -0.138 0.000 1.233 14 W CA 1.023 58.297 57.345 -0.118 0.000 1.226 14 W CB -0.598 28.801 29.460 -0.102 0.000 1.121 14 W HN 0.326 nan 8.180 nan 0.000 0.579 15 G N 0.458 109.255 108.800 -0.005 0.000 2.432 15 G HA2 -0.248 3.710 3.960 -0.003 0.000 0.219 15 G HA3 -0.248 3.710 3.960 -0.003 0.000 0.219 15 G C 1.628 176.422 174.900 -0.178 0.000 1.135 15 G CA 0.676 45.738 45.100 -0.065 0.000 0.767 15 G HN 0.041 nan 8.290 nan 0.000 0.550 16 K N 0.266 120.451 120.400 -0.359 0.000 2.076 16 K HA 0.171 4.489 4.320 -0.003 0.000 0.204 16 K C 2.408 178.612 176.600 -0.660 0.000 1.051 16 K CA 0.357 56.250 56.287 -0.656 0.000 0.949 16 K CB -0.396 31.356 32.500 -1.247 0.000 0.726 16 K HN 0.385 nan 8.250 nan 0.000 0.443 17 I N 1.137 121.322 120.570 -0.642 0.000 2.252 17 I HA -0.241 3.927 4.170 -0.003 0.000 0.245 17 I C 2.278 178.250 176.117 -0.241 0.000 1.102 17 I CA 0.838 61.865 61.300 -0.454 0.000 1.385 17 I CB -0.276 37.163 38.000 -0.934 0.000 1.064 17 I HN -0.009 nan 8.210 nan 0.000 0.414 18 L N 0.671 121.788 121.223 -0.177 0.000 2.012 18 L HA -0.178 4.160 4.340 -0.003 0.000 0.210 18 L C -0.243 176.614 176.870 -0.023 0.000 1.073 18 L CA 1.701 56.519 54.840 -0.038 0.000 0.748 18 L CB -1.828 40.256 42.059 0.041 0.000 0.891 18 L HN 0.207 nan 8.230 nan 0.000 0.431 19 P HA -0.156 nan 4.420 nan 0.000 0.223 19 P C 0.599 177.899 177.300 0.001 0.000 1.144 19 P CA 1.393 64.494 63.100 0.002 0.000 0.783 19 P CB 0.045 31.754 31.700 0.016 0.000 0.771 20 K N -1.479 118.915 120.400 -0.011 0.000 2.537 20 K HA 0.209 4.526 4.320 -0.003 0.000 0.206 20 K C 1.520 178.048 176.600 -0.119 0.000 1.041 20 K CA -0.018 56.232 56.287 -0.061 0.000 1.090 20 K CB 0.177 32.636 32.500 -0.069 0.000 0.833 20 K HN -0.086 nan 8.250 nan 0.000 0.493 21 S N 1.933 117.586 115.700 -0.078 0.000 2.365 21 S HA -0.202 4.266 4.470 -0.003 0.000 0.225 21 S C 1.267 175.823 174.600 -0.073 0.000 1.039 21 S CA 1.894 60.052 58.200 -0.070 0.000 1.033 21 S CB 0.002 63.202 63.200 -0.001 0.000 0.887 21 S HN 0.272 nan 8.310 nan 0.000 0.447 22 D N 0.787 121.152 120.400 -0.058 0.000 2.117 22 D HA -0.088 4.550 4.640 -0.003 0.000 0.197 22 D C 1.986 178.235 176.300 -0.085 0.000 0.987 22 D CA 1.310 55.277 54.000 -0.055 0.000 0.829 22 D CB -0.513 40.264 40.800 -0.039 0.000 0.961 22 D HN 0.680 nan 8.370 nan 0.000 0.460 23 E N 0.162 120.291 120.200 -0.119 0.000 2.072 23 E HA -0.117 4.231 4.350 -0.003 0.000 0.191 23 E C 2.179 178.635 176.600 -0.240 0.000 0.985 23 E CA 0.533 56.840 56.400 -0.154 0.000 0.801 23 E CB -0.069 29.529 29.700 -0.171 0.000 0.750 23 E HN 0.229 nan 8.360 nan 0.000 0.452 24 I N 0.618 120.995 120.570 -0.322 0.000 2.286 24 I HA -0.167 4.001 4.170 -0.003 0.000 0.248 24 I C 2.468 178.484 176.117 -0.168 0.000 1.115 24 I CA 1.082 62.173 61.300 -0.347 0.000 1.392 24 I CB -0.423 37.360 38.000 -0.362 0.000 1.065 24 I HN 0.250 nan 8.210 nan 0.000 0.418 25 G N 0.018 108.753 108.800 -0.108 0.000 2.421 25 G HA2 -0.256 3.702 3.960 -0.003 0.000 0.216 25 G HA3 -0.256 3.702 3.960 -0.003 0.000 0.216 25 G C 1.573 176.449 174.900 -0.040 0.000 1.171 25 G CA 0.455 45.523 45.100 -0.053 0.000 0.775 25 G HN 0.324 nan 8.290 nan 0.000 0.543 26 E N 0.037 120.208 120.200 -0.049 0.000 2.058 26 E HA -0.171 4.177 4.350 -0.003 0.000 0.194 26 E C 2.584 179.177 176.600 -0.012 0.000 0.997 26 E CA 1.070 57.453 56.400 -0.028 0.000 0.801 26 E CB -0.147 29.532 29.700 -0.035 0.000 0.746 26 E HN 0.376 nan 8.360 nan 0.000 0.450 27 Q N -0.282 119.501 119.800 -0.028 0.000 2.084 27 Q HA -0.142 4.196 4.340 -0.003 0.000 0.202 27 Q C 2.083 178.090 176.000 0.012 0.000 0.978 27 Q CA 1.374 57.181 55.803 0.007 0.000 0.844 27 Q CB -0.318 28.439 28.738 0.032 0.000 0.898 27 Q HN 0.301 nan 8.270 nan 0.000 0.426 28 A N 0.786 123.600 122.820 -0.010 0.000 1.873 28 A HA -0.153 4.165 4.320 -0.003 0.000 0.215 28 A C 2.117 179.724 177.584 0.038 0.000 1.186 28 A CA 1.224 53.265 52.037 0.007 0.000 0.616 28 A CB -0.630 18.366 19.000 -0.008 0.000 0.823 28 A HN 0.325 nan 8.150 nan 0.000 0.442 29 L N 0.031 121.276 121.223 0.037 0.000 2.046 29 L HA -0.089 4.249 4.340 -0.003 0.000 0.208 29 L C 2.472 179.372 176.870 0.049 0.000 1.077 29 L CA 2.562 57.434 54.840 0.053 0.000 0.747 29 L CB -0.741 41.361 42.059 0.073 0.000 0.896 29 L HN 0.284 nan 8.230 nan 0.000 0.432 30 S N -0.261 115.466 115.700 0.046 0.000 2.370 30 S HA -0.218 4.250 4.470 -0.003 0.000 0.226 30 S C 2.011 176.650 174.600 0.065 0.000 1.033 30 S CA 1.718 59.947 58.200 0.049 0.000 1.011 30 S CB -0.346 62.877 63.200 0.038 0.000 0.852 30 S HN 0.478 nan 8.310 nan 0.000 0.457 31 R N 0.506 121.053 120.500 0.077 0.000 2.090 31 R HA 0.085 4.423 4.340 -0.003 0.000 0.228 31 R C 2.498 178.913 176.300 0.193 0.000 1.110 31 R CA 1.204 57.373 56.100 0.115 0.000 0.973 31 R CB -0.342 30.021 30.300 0.105 0.000 0.869 31 R HN 0.409 nan 8.270 nan 0.000 0.440 32 M N 0.868 120.574 119.600 0.177 0.000 2.073 32 M HA -0.225 4.253 4.480 -0.003 0.000 0.258 32 M C 1.856 178.293 176.300 0.229 0.000 1.070 32 M CA 1.828 57.264 55.300 0.226 0.000 1.103 32 M CB -0.064 32.619 32.600 0.137 0.000 1.321 32 M HN 0.139 nan 8.290 nan 0.000 0.405 33 L N -0.748 120.551 121.223 0.126 0.000 2.046 33 L HA -0.188 4.149 4.340 -0.003 0.000 0.208 33 L C 2.291 179.221 176.870 0.099 0.000 1.077 33 L CA 0.925 55.822 54.840 0.094 0.000 0.747 33 L CB -0.640 41.432 42.059 0.021 0.000 0.896 33 L HN 0.214 nan 8.230 nan 0.000 0.432 34 V N -1.263 118.702 119.914 0.085 0.000 2.446 34 V HA -0.133 3.985 4.120 -0.003 0.000 0.244 34 V C 2.187 178.291 176.094 0.016 0.000 1.039 34 V CA 1.061 63.390 62.300 0.049 0.000 1.045 34 V CB 0.316 32.161 31.823 0.037 0.000 0.681 34 V HN 0.174 nan 8.190 nan 0.000 0.459 35 V N -1.645 118.285 119.914 0.027 0.000 2.788 35 V HA -0.038 4.080 4.120 -0.003 0.000 0.251 35 V C 0.730 176.557 176.094 -0.445 0.000 1.068 35 V CA 1.090 63.290 62.300 -0.167 0.000 1.090 35 V CB -0.523 31.245 31.823 -0.092 0.000 0.710 35 V HN 0.608 nan 8.190 nan 0.000 0.467 36 Y N 0.569 120.907 120.300 0.063 0.000 2.562 36 Y HA 0.368 4.916 4.550 -0.003 0.000 0.363 36 Y C -1.685 174.254 175.900 0.066 0.000 0.991 36 Y CA -2.129 56.009 58.100 0.062 0.000 1.121 36 Y CB 0.721 39.227 38.460 0.076 0.000 1.159 36 Y HN 0.137 nan 8.280 nan 0.000 0.651 37 P HA -0.227 nan 4.420 nan 0.000 0.228 37 P C 1.037 178.396 177.300 0.097 0.000 1.151 37 P CA 1.202 64.357 63.100 0.091 0.000 0.770 37 P CB 0.314 32.038 31.700 0.040 0.000 0.786 38 Q N 0.858 120.724 119.800 0.110 0.000 2.217 38 Q HA -0.189 4.149 4.340 -0.003 0.000 0.209 38 Q C 1.668 177.743 176.000 0.126 0.000 0.988 38 Q CA 2.421 58.280 55.803 0.093 0.000 0.878 38 Q CB -1.880 26.921 28.738 0.105 0.000 0.909 38 Q HN 0.292 nan 8.270 nan 0.000 0.424 39 T N -1.833 112.847 114.554 0.210 0.000 3.055 39 T HA 0.048 4.396 4.350 -0.003 0.000 0.265 39 T C 1.516 176.445 174.700 0.381 0.000 1.111 39 T CA 0.748 63.049 62.100 0.335 0.000 1.118 39 T CB 0.009 69.085 68.868 0.346 0.000 0.909 39 T HN 0.310 nan 8.240 nan 0.000 0.501 40 K N 1.188 121.724 120.400 0.227 0.000 2.280 40 K HA 0.172 4.490 4.320 -0.003 0.000 0.202 40 K C 2.582 179.225 176.600 0.071 0.000 1.047 40 K CA 0.828 57.236 56.287 0.202 0.000 0.942 40 K CB -0.400 32.160 32.500 0.100 0.000 0.739 40 K HN 0.488 nan 8.250 nan 0.000 0.457 41 A N 0.490 123.252 122.820 -0.096 0.000 2.084 41 A HA -0.183 4.135 4.320 -0.003 0.000 0.221 41 A C 1.265 178.542 177.584 -0.511 0.000 1.161 41 A CA 1.329 53.158 52.037 -0.347 0.000 0.653 41 A CB -0.526 18.154 19.000 -0.533 0.000 0.802 41 A HN 0.340 nan 8.150 nan 0.000 0.457 42 Y N -3.048 117.091 120.300 -0.268 0.000 2.457 42 Y HA 0.284 4.833 4.550 -0.001 0.000 0.263 42 Y C 0.554 175.919 175.900 -0.891 0.000 1.164 42 Y CA -0.069 57.657 58.100 -0.624 0.000 1.274 42 Y CB 0.176 38.118 38.460 -0.862 0.000 1.097 42 Y HN 0.303 nan 8.280 nan 0.000 0.523 43 F N -1.882 117.950 119.950 -0.196 0.000 2.775 43 F HA 0.168 4.693 4.527 -0.005 0.000 0.313 43 F C 1.844 177.398 175.800 -0.411 0.000 1.121 43 F CA -0.326 57.295 58.000 -0.632 0.000 1.206 43 F CB -0.122 38.306 39.000 -0.953 0.000 1.052 43 F HN -0.075 nan 8.300 nan 0.000 0.524 44 S N -0.337 115.358 115.700 -0.009 0.000 2.474 44 S HA -0.215 4.253 4.470 -0.003 0.000 0.235 44 S C 1.856 176.511 174.600 0.093 0.000 0.997 44 S CA 1.484 59.706 58.200 0.037 0.000 0.949 44 S CB -0.847 62.363 63.200 0.018 0.000 0.766 44 S HN 0.614 nan 8.310 nan 0.000 0.517 45 H N -1.640 117.424 119.070 -0.010 0.000 2.551 45 H HA 0.151 4.704 4.556 -0.004 0.000 0.266 45 H C -0.092 175.396 175.328 0.266 0.000 0.977 45 H CA -0.377 55.723 56.048 0.087 0.000 1.163 45 H CB -0.735 29.061 29.762 0.058 0.000 1.381 45 H HN 0.409 nan 8.280 nan 0.000 0.581 46 W N 1.207 122.307 121.300 -0.334 0.000 2.184 46 W HA 0.468 5.127 4.660 -0.001 0.000 0.338 46 W C 1.523 178.002 176.519 -0.066 0.000 1.257 46 W CA -0.371 56.851 57.345 -0.204 0.000 1.243 46 W CB 0.594 29.950 29.460 -0.172 0.000 1.122 46 W HN 0.180 nan 8.180 nan 0.000 0.585 47 A N 1.496 124.415 122.820 0.164 0.000 2.019 47 A HA 0.010 4.328 4.320 -0.003 0.000 0.219 47 A C 0.855 178.498 177.584 0.098 0.000 1.164 47 A CA 1.733 53.825 52.037 0.092 0.000 0.644 47 A CB -0.171 18.849 19.000 0.033 0.000 0.805 47 A HN 0.373 nan 8.150 nan 0.000 0.449 48 S N -2.373 113.411 115.700 0.141 0.000 2.537 48 S HA 0.396 4.864 4.470 -0.003 0.000 0.271 48 S C -0.313 174.419 174.600 0.220 0.000 1.148 48 S CA 0.060 58.337 58.200 0.127 0.000 0.868 48 S CB 1.671 64.908 63.200 0.061 0.000 1.115 48 S HN 0.962 nan 8.310 nan 0.000 0.461 49 V N 1.348 121.367 119.914 0.175 0.000 3.085 49 V HA 0.755 4.873 4.120 -0.003 0.000 0.345 49 V C 0.633 176.790 176.094 0.104 0.000 1.397 49 V CA 0.171 62.581 62.300 0.183 0.000 1.165 49 V CB -0.198 31.702 31.823 0.127 0.000 1.153 49 V HN 0.936 nan 8.190 nan 0.000 0.495 50 A N 1.542 124.409 122.820 0.078 0.000 2.425 50 A HA 0.681 4.999 4.320 -0.003 0.000 0.249 50 A C -2.318 175.289 177.584 0.039 0.000 1.084 50 A CA -1.257 50.809 52.037 0.048 0.000 0.781 50 A CB -0.265 18.756 19.000 0.034 0.000 1.019 50 A HN 0.401 nan 8.150 nan 0.000 0.490 51 P HA 0.185 nan 4.420 nan 0.000 0.262 51 P C 1.079 178.387 177.300 0.013 0.000 1.182 51 P CA 2.012 65.126 63.100 0.025 0.000 0.761 51 P CB 0.533 32.247 31.700 0.023 0.000 0.795 52 G N 1.945 110.749 108.800 0.006 0.000 2.184 52 G HA2 -0.272 3.686 3.960 -0.003 0.000 0.264 52 G HA3 -0.272 3.686 3.960 -0.003 0.000 0.264 52 G C 0.458 175.349 174.900 -0.016 0.000 0.975 52 G CA 0.426 45.523 45.100 -0.005 0.000 0.642 52 G HN 0.798 nan 8.290 nan 0.000 0.536 53 S N -0.171 115.521 115.700 -0.014 0.000 2.600 53 S HA 0.700 5.168 4.470 -0.003 0.000 0.265 53 S C 1.837 176.398 174.600 -0.064 0.000 1.325 53 S CA 0.493 58.677 58.200 -0.027 0.000 1.002 53 S CB 1.612 64.806 63.200 -0.009 0.000 0.921 53 S HN 1.698 nan 8.310 nan 0.000 0.554 54 A N 1.648 124.422 122.820 -0.076 0.000 1.883 54 A HA 0.039 4.357 4.320 -0.003 0.000 0.217 54 A C -0.322 177.143 177.584 -0.198 0.000 1.186 54 A CA 1.604 53.575 52.037 -0.109 0.000 0.624 54 A CB -2.215 16.730 19.000 -0.091 0.000 0.822 54 A HN 0.755 nan 8.150 nan 0.000 0.444 55 P HA -0.059 nan 4.420 nan 0.000 0.217 55 P C 1.550 178.445 177.300 -0.675 0.000 1.151 55 P CA 1.025 63.757 63.100 -0.615 0.000 0.828 55 P CB -0.084 31.176 31.700 -0.734 0.000 0.788 56 V N 0.244 119.964 119.914 -0.323 0.000 2.358 56 V HA -0.217 3.901 4.120 -0.003 0.000 0.246 56 V C 2.263 178.301 176.094 -0.093 0.000 1.047 56 V CA 1.717 63.941 62.300 -0.127 0.000 1.035 56 V CB -0.955 30.875 31.823 0.011 0.000 0.658 56 V HN 0.135 nan 8.190 nan 0.000 0.452 57 K N 0.151 120.491 120.400 -0.099 0.000 2.057 57 K HA -0.230 4.088 4.320 -0.003 0.000 0.207 57 K C 2.289 178.842 176.600 -0.078 0.000 1.049 57 K CA 1.654 57.897 56.287 -0.073 0.000 0.931 57 K CB -0.203 32.258 32.500 -0.064 0.000 0.714 57 K HN 0.358 nan 8.250 nan 0.000 0.440 58 K N 0.277 120.605 120.400 -0.120 0.000 2.025 58 K HA -0.219 4.099 4.320 -0.003 0.000 0.207 58 K C 2.159 178.735 176.600 -0.039 0.000 1.049 58 K CA 1.632 57.861 56.287 -0.096 0.000 0.933 58 K CB -0.135 32.277 32.500 -0.146 0.000 0.714 58 K HN 0.134 nan 8.250 nan 0.000 0.438 59 H N -0.426 118.537 119.070 -0.179 0.000 2.428 59 H HA 0.064 4.618 4.556 -0.003 0.000 0.296 59 H C 1.763 177.120 175.328 0.048 0.000 1.062 59 H CA 1.645 57.681 56.048 -0.020 0.000 1.350 59 H CB -0.337 29.472 29.762 0.078 0.000 1.403 59 H HN 0.394 nan 8.280 nan 0.000 0.533 60 G N 0.417 109.205 108.800 -0.019 0.000 2.442 60 G HA2 -0.239 3.719 3.960 -0.003 0.000 0.219 60 G HA3 -0.239 3.719 3.960 -0.003 0.000 0.219 60 G C 1.749 176.609 174.900 -0.067 0.000 1.141 60 G CA 1.068 46.139 45.100 -0.049 0.000 0.763 60 G HN 0.456 nan 8.290 nan 0.000 0.554 61 I N 0.701 121.238 120.570 -0.054 0.000 2.179 61 I HA -0.162 4.006 4.170 -0.003 0.000 0.242 61 I C 3.014 179.109 176.117 -0.037 0.000 1.088 61 I CA 1.454 62.733 61.300 -0.035 0.000 1.357 61 I CB -0.526 37.460 38.000 -0.023 0.000 1.051 61 I HN 0.090 nan 8.210 nan 0.000 0.409 62 T N 1.296 115.810 114.554 -0.068 0.000 2.665 62 T HA -0.187 4.161 4.350 -0.003 0.000 0.268 62 T C 1.902 176.547 174.700 -0.092 0.000 1.035 62 T CA 1.645 63.706 62.100 -0.066 0.000 1.151 62 T CB -0.337 68.506 68.868 -0.041 0.000 0.862 62 T HN 0.236 nan 8.240 nan 0.000 0.438 63 I N 0.448 120.902 120.570 -0.193 0.000 2.142 63 I HA -0.169 3.999 4.170 -0.003 0.000 0.240 63 I C 2.584 178.701 176.117 -0.001 0.000 1.078 63 I CA 1.080 62.319 61.300 -0.101 0.000 1.343 63 I CB -0.313 37.622 38.000 -0.110 0.000 1.046 63 I HN 0.200 nan 8.210 nan 0.000 0.405 64 M N 0.212 119.820 119.600 0.014 0.000 2.175 64 M HA -0.142 4.336 4.480 -0.003 0.000 0.264 64 M C 1.983 178.354 176.300 0.119 0.000 1.063 64 M CA 1.517 56.869 55.300 0.086 0.000 1.119 64 M CB -1.479 31.157 32.600 0.060 0.000 1.377 64 M HN 0.239 nan 8.290 nan 0.000 0.415 65 N N 0.515 119.260 118.700 0.075 0.000 2.104 65 N HA -0.211 4.527 4.740 -0.003 0.000 0.190 65 N C 1.679 177.258 175.510 0.116 0.000 1.024 65 N CA 1.284 54.388 53.050 0.091 0.000 0.853 65 N CB -0.435 38.088 38.487 0.061 0.000 1.008 65 N HN 0.380 nan 8.380 nan 0.000 0.424 66 Q N 0.738 120.595 119.800 0.094 0.000 2.046 66 Q HA 0.081 4.419 4.340 -0.003 0.000 0.200 66 Q C 1.930 178.019 176.000 0.149 0.000 0.975 66 Q CA 1.184 57.052 55.803 0.108 0.000 0.836 66 Q CB -0.253 28.511 28.738 0.043 0.000 0.896 66 Q HN 0.417 nan 8.270 nan 0.000 0.428 67 I N 0.666 121.316 120.570 0.132 0.000 2.252 67 I HA -0.253 3.915 4.170 -0.003 0.000 0.245 67 I C 1.506 177.722 176.117 0.164 0.000 1.102 67 I CA 1.162 62.557 61.300 0.158 0.000 1.385 67 I CB -0.450 37.674 38.000 0.206 0.000 1.064 67 I HN 0.221 nan 8.210 nan 0.000 0.414 68 D N 0.883 121.421 120.400 0.230 0.000 2.133 68 D HA -0.242 4.396 4.640 -0.003 0.000 0.195 68 D C 1.812 178.136 176.300 0.040 0.000 0.997 68 D CA 1.460 55.568 54.000 0.180 0.000 0.840 68 D CB -0.449 40.497 40.800 0.244 0.000 0.947 68 D HN 0.289 nan 8.370 nan 0.000 0.452 69 D N -0.204 120.269 120.400 0.121 0.000 2.144 69 D HA -0.089 4.549 4.640 -0.003 0.000 0.200 69 D C 1.963 178.296 176.300 0.055 0.000 0.978 69 D CA 0.393 54.476 54.000 0.138 0.000 0.833 69 D CB -0.231 40.766 40.800 0.329 0.000 0.961 69 D HN 0.150 nan 8.370 nan 0.000 0.470 70 C N -0.210 119.177 119.300 0.146 0.000 2.411 70 C HA -0.075 4.382 4.460 -0.003 0.000 0.279 70 C C 2.841 177.792 174.990 -0.064 0.000 1.288 70 C CA 0.253 59.342 59.018 0.119 0.000 1.764 70 C CB -0.875 27.030 27.740 0.275 0.000 1.974 70 C HN 0.214 nan 8.230 nan 0.000 0.498 71 V N 0.966 120.715 119.914 -0.276 0.000 2.594 71 V HA -0.110 4.008 4.120 -0.003 0.000 0.253 71 V C 2.412 178.259 176.094 -0.412 0.000 1.069 71 V CA 2.244 64.192 62.300 -0.586 0.000 1.082 71 V CB -1.125 30.210 31.823 -0.813 0.000 0.680 71 V HN 0.678 nan 8.190 nan 0.000 0.469 72 G N -2.072 106.513 108.800 -0.358 0.000 2.985 72 G HA2 -0.047 3.911 3.960 -0.003 0.000 0.209 72 G HA3 -0.047 3.911 3.960 -0.003 0.000 0.209 72 G C 0.794 175.258 174.900 -0.726 0.000 1.165 72 G CA 0.033 44.849 45.100 -0.474 0.000 0.776 72 G HN 0.634 nan 8.290 nan 0.000 0.541 73 H N -0.430 118.411 119.070 -0.383 0.000 2.637 73 H HA 0.247 4.801 4.556 -0.003 0.000 0.245 73 H C 1.415 176.636 175.328 -0.178 0.000 1.190 73 H CA -0.346 55.485 56.048 -0.362 0.000 0.934 73 H CB 0.323 29.644 29.762 -0.736 0.000 1.950 73 H HN 0.292 nan 8.280 nan 0.000 0.614 74 M N -0.044 119.496 119.600 -0.099 0.000 2.460 74 M HA -0.093 4.385 4.480 -0.003 0.000 0.263 74 M C 0.777 177.084 176.300 0.012 0.000 1.071 74 M CA 1.156 56.432 55.300 -0.040 0.000 1.096 74 M CB 0.118 32.633 32.600 -0.141 0.000 1.408 74 M HN 0.084 nan 8.290 nan 0.000 0.463 75 D N 0.088 120.487 120.400 -0.002 0.000 2.317 75 D HA -0.043 4.595 4.640 -0.003 0.000 0.211 75 D C 0.151 176.498 176.300 0.078 0.000 0.966 75 D CA 1.099 55.114 54.000 0.026 0.000 0.876 75 D CB 0.091 40.890 40.800 -0.001 0.000 0.927 75 D HN 0.217 nan 8.370 nan 0.000 0.519 76 D N -0.326 120.140 120.400 0.111 0.000 2.823 76 D HA 0.112 4.749 4.640 -0.003 0.000 0.255 76 D C 0.970 177.394 176.300 0.207 0.000 1.257 76 D CA -0.184 53.916 54.000 0.166 0.000 0.803 76 D CB -0.072 40.815 40.800 0.145 0.000 1.384 76 D HN -0.116 nan 8.370 nan 0.000 0.541 77 L N 0.622 121.966 121.223 0.202 0.000 2.093 77 L HA -0.037 4.301 4.340 -0.003 0.000 0.208 77 L C 1.726 178.640 176.870 0.073 0.000 1.085 77 L CA 0.921 55.840 54.840 0.132 0.000 0.755 77 L CB -0.266 41.801 42.059 0.014 0.000 0.904 77 L HN 0.290 nan 8.230 nan 0.000 0.435 78 F N 0.027 120.023 119.950 0.077 0.000 2.102 78 F HA -0.123 4.402 4.527 -0.004 0.000 0.298 78 F C 2.527 178.353 175.800 0.043 0.000 1.105 78 F CA 1.507 59.535 58.000 0.046 0.000 1.239 78 F CB -1.116 37.905 39.000 0.035 0.000 0.991 78 F HN 0.015 nan 8.300 nan 0.000 0.474 79 G N -0.766 108.186 108.800 0.254 0.000 2.421 79 G HA2 -0.314 3.644 3.960 -0.003 0.000 0.216 79 G HA3 -0.314 3.644 3.960 -0.003 0.000 0.216 79 G C 1.610 176.580 174.900 0.117 0.000 1.171 79 G CA 0.642 45.836 45.100 0.157 0.000 0.775 79 G HN 0.322 nan 8.290 nan 0.000 0.543 80 F N 0.961 120.888 119.950 -0.039 0.000 2.202 80 F HA 0.087 4.612 4.527 -0.003 0.000 0.301 80 F C 2.029 177.753 175.800 -0.127 0.000 1.082 80 F CA 0.974 58.884 58.000 -0.149 0.000 1.313 80 F CB 0.013 38.869 39.000 -0.240 0.000 1.024 80 F HN 0.035 nan 8.300 nan 0.000 0.495 81 L N -0.854 120.275 121.223 -0.158 0.000 2.628 81 L HA 0.028 4.366 4.340 -0.003 0.000 0.229 81 L C 1.871 178.645 176.870 -0.160 0.000 1.137 81 L CA 0.225 54.914 54.840 -0.252 0.000 0.909 81 L CB -0.569 41.362 42.059 -0.214 0.000 1.137 81 L HN -0.011 nan 8.230 nan 0.000 0.470 82 T N 0.710 115.210 114.554 -0.091 0.000 2.665 82 T HA -0.238 4.110 4.350 -0.003 0.000 0.268 82 T C 1.833 176.501 174.700 -0.053 0.000 1.035 82 T CA 2.120 64.201 62.100 -0.032 0.000 1.151 82 T CB -0.099 68.769 68.868 0.000 0.000 0.862 82 T HN 0.489 nan 8.240 nan 0.000 0.438 83 K N 0.939 121.285 120.400 -0.091 0.000 2.097 83 K HA 0.072 4.389 4.320 -0.003 0.000 0.205 83 K C 2.173 178.735 176.600 -0.063 0.000 1.050 83 K CA 0.826 57.068 56.287 -0.076 0.000 0.938 83 K CB -0.524 31.922 32.500 -0.089 0.000 0.718 83 K HN 0.138 nan 8.250 nan 0.000 0.442 84 L N 1.590 122.759 121.223 -0.089 0.000 2.141 84 L HA -0.052 4.286 4.340 -0.003 0.000 0.209 84 L C 2.464 179.381 176.870 0.079 0.000 1.094 84 L CA 1.559 56.392 54.840 -0.013 0.000 0.763 84 L CB -0.660 41.349 42.059 -0.085 0.000 0.908 84 L HN 0.413 nan 8.230 nan 0.000 0.437 85 S N -0.620 115.077 115.700 -0.005 0.000 2.348 85 S HA -0.265 4.203 4.470 -0.003 0.000 0.221 85 S C 2.044 176.663 174.600 0.031 0.000 1.033 85 S CA 1.598 59.829 58.200 0.052 0.000 1.010 85 S CB -0.322 62.908 63.200 0.051 0.000 0.891 85 S HN 0.612 nan 8.310 nan 0.000 0.442 86 E N 0.800 120.988 120.200 -0.021 0.000 2.153 86 E HA -0.075 4.273 4.350 -0.003 0.000 0.194 86 E C 1.986 178.535 176.600 -0.085 0.000 0.988 86 E CA 1.103 57.456 56.400 -0.078 0.000 0.811 86 E CB -0.549 29.117 29.700 -0.056 0.000 0.746 86 E HN 0.612 nan 8.360 nan 0.000 0.466 87 L N -0.366 120.836 121.223 -0.035 0.000 2.017 87 L HA -0.209 4.129 4.340 -0.003 0.000 0.208 87 L C 2.019 178.837 176.870 -0.087 0.000 1.073 87 L CA 1.872 56.675 54.840 -0.060 0.000 0.745 87 L CB -0.262 41.764 42.059 -0.056 0.000 0.894 87 L HN 0.266 nan 8.230 nan 0.000 0.432 88 H N -0.686 118.366 119.070 -0.030 0.000 2.387 88 H HA -0.077 4.476 4.556 -0.004 0.000 0.299 88 H C 2.146 177.428 175.328 -0.076 0.000 1.090 88 H CA 1.445 57.525 56.048 0.053 0.000 1.332 88 H CB -0.187 29.745 29.762 0.284 0.000 1.386 88 H HN 0.519 nan 8.280 nan 0.000 0.516 89 A N -0.555 122.073 122.820 -0.320 0.000 1.872 89 A HA -0.117 4.201 4.320 -0.003 0.000 0.214 89 A C 2.261 179.642 177.584 -0.339 0.000 1.187 89 A CA 2.035 53.574 52.037 -0.832 0.000 0.614 89 A CB -0.511 17.710 19.000 -1.299 0.000 0.826 89 A HN 0.406 nan 8.150 nan 0.000 0.442 90 T N -1.470 112.950 114.554 -0.224 0.000 3.021 90 T HA 0.062 4.409 4.350 -0.003 0.000 0.245 90 T C 1.985 176.626 174.700 -0.099 0.000 1.028 90 T CA 1.068 63.085 62.100 -0.138 0.000 1.139 90 T CB 0.060 68.859 68.868 -0.115 0.000 0.884 90 T HN 0.459 nan 8.240 nan 0.000 0.457 91 K N 0.917 121.256 120.400 -0.102 0.000 2.067 91 K HA 0.150 4.468 4.320 -0.003 0.000 0.203 91 K C 1.916 178.457 176.600 -0.098 0.000 1.048 91 K CA 0.866 57.098 56.287 -0.092 0.000 0.954 91 K CB -0.049 32.395 32.500 -0.093 0.000 0.737 91 K HN 0.260 nan 8.250 nan 0.000 0.444 92 L N 0.266 121.421 121.223 -0.113 0.000 2.416 92 L HA 0.173 4.511 4.340 -0.003 0.000 0.216 92 L C 0.340 177.185 176.870 -0.042 0.000 1.098 92 L CA -0.044 54.730 54.840 -0.111 0.000 0.840 92 L CB 0.018 41.967 42.059 -0.185 0.000 0.981 92 L HN 0.148 nan 8.230 nan 0.000 0.462 93 R N 0.558 121.046 120.500 -0.020 0.000 3.251 93 R HA -0.135 4.203 4.340 -0.003 0.000 0.249 93 R C -0.682 175.684 176.300 0.110 0.000 0.949 93 R CA -0.036 56.093 56.100 0.048 0.000 0.645 93 R CB -2.141 28.184 30.300 0.042 0.000 1.065 93 R HN 0.092 nan 8.270 nan 0.000 0.452 94 V N 1.394 121.333 119.914 0.042 0.000 2.461 94 V HA 0.035 4.153 4.120 -0.003 0.000 0.275 94 V C 0.878 176.927 176.094 -0.076 0.000 1.047 94 V CA -0.461 61.684 62.300 -0.258 0.000 0.955 94 V CB 1.521 33.139 31.823 -0.342 0.000 0.988 94 V HN 0.175 nan 8.190 nan 0.000 0.471 95 D N 8.365 128.721 120.400 -0.075 0.000 2.434 95 D HA 0.051 4.689 4.640 -0.003 0.000 0.252 95 D C -1.254 174.757 176.300 -0.482 0.000 1.185 95 D CA -1.649 52.275 54.000 -0.127 0.000 0.886 95 D CB 1.675 42.479 40.800 0.007 0.000 1.148 95 D HN 0.270 nan 8.370 nan 0.000 0.483 96 P HA -0.106 nan 4.420 nan 0.000 0.230 96 P C 1.263 178.082 177.300 -0.801 0.000 1.158 96 P CA 0.602 63.013 63.100 -1.148 0.000 0.769 96 P CB 0.086 31.203 31.700 -0.972 0.000 0.807 97 T N -0.620 113.668 114.554 -0.443 0.000 2.929 97 T HA -0.079 4.269 4.350 -0.003 0.000 0.271 97 T C 1.644 176.194 174.700 -0.250 0.000 1.085 97 T CA 1.122 63.065 62.100 -0.261 0.000 1.125 97 T CB -0.812 67.969 68.868 -0.146 0.000 0.874 97 T HN 0.082 nan 8.240 nan 0.000 0.494 98 N N 0.364 118.849 118.700 -0.358 0.000 2.381 98 N HA -0.045 4.693 4.740 -0.003 0.000 0.182 98 N C 1.354 176.797 175.510 -0.111 0.000 1.025 98 N CA 0.825 53.746 53.050 -0.215 0.000 0.888 98 N CB -0.299 38.084 38.487 -0.173 0.000 0.965 98 N HN 0.432 nan 8.380 nan 0.000 0.438 99 F N 2.315 122.205 119.950 -0.100 0.000 2.161 99 F HA -0.146 4.380 4.527 -0.001 0.000 0.300 99 F C 2.389 178.135 175.800 -0.090 0.000 1.089 99 F CA 0.824 58.758 58.000 -0.110 0.000 1.282 99 F CB -0.749 38.156 39.000 -0.158 0.000 1.010 99 F HN 0.163 nan 8.300 nan 0.000 0.485 100 K N 0.673 121.116 120.400 0.072 0.000 2.283 100 K HA -0.093 4.225 4.320 -0.003 0.000 0.202 100 K C 1.897 178.488 176.600 -0.016 0.000 1.048 100 K CA 1.561 57.862 56.287 0.023 0.000 0.948 100 K CB -0.659 31.842 32.500 0.001 0.000 0.742 100 K HN 0.280 nan 8.250 nan 0.000 0.458 101 I N 1.144 121.671 120.570 -0.072 0.000 2.202 101 I HA -0.237 3.931 4.170 -0.003 0.000 0.242 101 I C 2.402 178.465 176.117 -0.090 0.000 1.091 101 I CA 0.575 61.756 61.300 -0.199 0.000 1.368 101 I CB -0.307 37.533 38.000 -0.266 0.000 1.058 101 I HN 0.106 nan 8.210 nan 0.000 0.410 102 L N 1.457 122.687 121.223 0.011 0.000 2.042 102 L HA -0.174 4.164 4.340 -0.003 0.000 0.210 102 L C 2.606 179.500 176.870 0.040 0.000 1.076 102 L CA 2.132 57.002 54.840 0.050 0.000 0.749 102 L CB -0.900 41.219 42.059 0.100 0.000 0.893 102 L HN 0.207 nan 8.230 nan 0.000 0.432 103 A N -1.225 121.621 122.820 0.042 0.000 1.883 103 A HA -0.343 3.975 4.320 -0.003 0.000 0.217 103 A C 2.307 179.935 177.584 0.072 0.000 1.186 103 A CA 1.989 54.054 52.037 0.047 0.000 0.624 103 A CB -1.144 17.879 19.000 0.038 0.000 0.822 103 A HN 0.748 nan 8.150 nan 0.000 0.444 104 H N 0.416 119.478 119.070 -0.013 0.000 2.319 104 H HA -0.103 4.451 4.556 -0.003 0.000 0.299 104 H C 1.977 177.312 175.328 0.011 0.000 1.092 104 H CA 2.145 58.195 56.048 0.003 0.000 1.302 104 H CB -0.163 29.569 29.762 -0.051 0.000 1.373 104 H HN 0.457 nan 8.280 nan 0.000 0.497 105 N N 0.124 118.782 118.700 -0.070 0.000 2.188 105 N HA -0.129 4.609 4.740 -0.003 0.000 0.184 105 N C 2.001 177.453 175.510 -0.097 0.000 1.018 105 N CA 1.089 54.090 53.050 -0.082 0.000 0.858 105 N CB -0.239 38.281 38.487 0.054 0.000 0.989 105 N HN 0.332 nan 8.380 nan 0.000 0.426 106 L N 1.725 122.917 121.223 -0.053 0.000 2.046 106 L HA -0.024 4.314 4.340 -0.003 0.000 0.208 106 L C 2.034 178.828 176.870 -0.126 0.000 1.077 106 L CA 1.199 56.008 54.840 -0.052 0.000 0.747 106 L CB -0.575 41.501 42.059 0.028 0.000 0.896 106 L HN 0.062 nan 8.230 nan 0.000 0.432 107 I N -1.634 118.861 120.570 -0.126 0.000 2.163 107 I HA -0.304 3.864 4.170 -0.003 0.000 0.243 107 I C 2.331 178.230 176.117 -0.364 0.000 1.085 107 I CA 1.281 62.453 61.300 -0.213 0.000 1.347 107 I CB -0.343 37.625 38.000 -0.054 0.000 1.044 107 I HN 0.082 nan 8.210 nan 0.000 0.408 108 V N 0.310 120.033 119.914 -0.317 0.000 2.332 108 V HA -0.254 3.864 4.120 -0.003 0.000 0.248 108 V C 2.401 178.375 176.094 -0.201 0.000 1.055 108 V CA 1.637 63.785 62.300 -0.254 0.000 1.038 108 V CB -0.451 31.231 31.823 -0.236 0.000 0.651 108 V HN 0.247 nan 8.190 nan 0.000 0.450 109 V N -0.160 119.657 119.914 -0.161 0.000 2.307 109 V HA -0.243 3.875 4.120 -0.003 0.000 0.245 109 V C 2.179 178.214 176.094 -0.099 0.000 1.045 109 V CA 2.167 64.428 62.300 -0.065 0.000 1.024 109 V CB -0.494 31.298 31.823 -0.052 0.000 0.651 109 V HN 0.444 nan 8.190 nan 0.000 0.449 110 I N 0.617 121.015 120.570 -0.287 0.000 2.208 110 I HA -0.268 3.900 4.170 -0.003 0.000 0.245 110 I C 2.683 178.540 176.117 -0.435 0.000 1.097 110 I CA 1.559 62.646 61.300 -0.356 0.000 1.363 110 I CB -0.649 36.994 38.000 -0.596 0.000 1.051 110 I HN 0.288 nan 8.210 nan 0.000 0.413 111 A N 0.795 123.212 122.820 -0.672 0.000 1.908 111 A HA -0.202 4.116 4.320 -0.003 0.000 0.218 111 A C 2.549 180.049 177.584 -0.140 0.000 1.181 111 A CA 2.027 53.867 52.037 -0.327 0.000 0.627 111 A CB -0.889 18.016 19.000 -0.159 0.000 0.818 111 A HN 0.446 nan 8.150 nan 0.000 0.445 112 A N -1.924 120.798 122.820 -0.164 0.000 1.933 112 A HA -0.043 4.275 4.320 -0.003 0.000 0.218 112 A C 2.052 179.417 177.584 -0.364 0.000 1.175 112 A CA 1.548 53.457 52.037 -0.213 0.000 0.628 112 A CB -0.641 18.234 19.000 -0.209 0.000 0.814 112 A HN 0.601 nan 8.150 nan 0.000 0.444 113 Y N -2.418 117.631 120.300 -0.418 0.000 2.448 113 Y HA 0.185 4.733 4.550 -0.004 0.000 0.289 113 Y C 0.249 175.531 175.900 -1.029 0.000 1.114 113 Y CA 0.698 58.337 58.100 -0.769 0.000 1.235 113 Y CB 0.237 38.095 38.460 -1.005 0.000 1.045 113 Y HN 0.268 nan 8.280 nan 0.000 0.554 114 F N 0.115 120.075 119.950 0.016 0.000 2.577 114 F HA 0.324 4.849 4.527 -0.003 0.000 0.342 114 F C -1.898 173.935 175.800 0.056 0.000 1.479 114 F CA -1.964 56.049 58.000 0.022 0.000 1.110 114 F CB 0.745 39.751 39.000 0.010 0.000 1.306 114 F HN -0.142 nan 8.300 nan 0.000 0.554 115 P HA -0.212 nan 4.420 nan 0.000 0.217 115 P C 1.539 178.934 177.300 0.158 0.000 1.150 115 P CA 1.664 64.839 63.100 0.124 0.000 0.832 115 P CB 0.367 32.091 31.700 0.039 0.000 0.787 116 A N 0.205 123.107 122.820 0.138 0.000 1.929 116 A HA -0.143 4.175 4.320 -0.003 0.000 0.216 116 A C 2.078 179.741 177.584 0.131 0.000 1.176 116 A CA 1.489 53.594 52.037 0.113 0.000 0.628 116 A CB -0.976 18.077 19.000 0.088 0.000 0.816 116 A HN 0.123 nan 8.150 nan 0.000 0.444 117 E N -1.335 118.972 120.200 0.179 0.000 2.230 117 E HA 0.051 4.399 4.350 -0.003 0.000 0.192 117 E C 0.298 177.026 176.600 0.212 0.000 0.987 117 E CA 0.215 56.711 56.400 0.160 0.000 0.841 117 E CB -0.126 29.653 29.700 0.131 0.000 0.783 117 E HN 0.506 nan 8.360 nan 0.000 0.481 118 F N 2.863 122.870 119.950 0.096 0.000 2.659 118 F HA 0.105 4.630 4.527 -0.004 0.000 0.360 118 F C 0.352 176.210 175.800 0.098 0.000 1.218 118 F CA -0.609 57.446 58.000 0.092 0.000 1.317 118 F CB -0.809 38.243 39.000 0.087 0.000 1.697 118 F HN -0.183 nan 8.300 nan 0.000 0.637 119 T N 0.798 115.322 114.554 -0.050 0.000 2.748 119 T HA 0.148 4.496 4.350 -0.003 0.000 0.304 119 T C -1.500 173.093 174.700 -0.178 0.000 1.041 119 T CA -1.308 60.750 62.100 -0.069 0.000 1.033 119 T CB 0.898 69.747 68.868 -0.032 0.000 0.995 119 T HN 0.139 nan 8.240 nan 0.000 0.536 120 P HA -0.070 nan 4.420 nan 0.000 0.216 120 P C 1.418 178.636 177.300 -0.136 0.000 1.150 120 P CA 1.137 64.171 63.100 -0.110 0.000 0.837 120 P CB 0.051 31.711 31.700 -0.066 0.000 0.786 121 E N -0.991 119.151 120.200 -0.096 0.000 2.072 121 E HA -0.135 4.212 4.350 -0.003 0.000 0.191 121 E C 1.911 178.467 176.600 -0.072 0.000 0.985 121 E CA 0.819 57.177 56.400 -0.071 0.000 0.801 121 E CB -0.380 29.295 29.700 -0.041 0.000 0.750 121 E HN 0.148 nan 8.360 nan 0.000 0.452 122 I N 0.709 121.213 120.570 -0.110 0.000 2.179 122 I HA -0.272 3.896 4.170 -0.003 0.000 0.242 122 I C 2.429 178.461 176.117 -0.142 0.000 1.088 122 I CA 1.639 62.884 61.300 -0.093 0.000 1.357 122 I CB -1.455 36.502 38.000 -0.071 0.000 1.051 122 I HN 0.288 nan 8.210 nan 0.000 0.409 123 H N 0.744 119.428 119.070 -0.643 0.000 2.319 123 H HA -0.253 4.301 4.556 -0.004 0.000 0.297 123 H C 2.323 177.589 175.328 -0.103 0.000 1.097 123 H CA 1.800 57.476 56.048 -0.621 0.000 1.285 123 H CB 0.125 29.435 29.762 -0.754 0.000 1.368 123 H HN 0.163 nan 8.280 nan 0.000 0.495 124 L N 0.630 121.830 121.223 -0.037 0.000 2.012 124 L HA -0.175 4.163 4.340 -0.003 0.000 0.210 124 L C 2.373 179.290 176.870 0.080 0.000 1.073 124 L CA 2.065 56.890 54.840 -0.025 0.000 0.748 124 L CB -0.925 41.095 42.059 -0.064 0.000 0.891 124 L HN 0.201 nan 8.230 nan 0.000 0.431 125 S N -1.080 114.670 115.700 0.083 0.000 2.368 125 S HA -0.132 4.336 4.470 -0.003 0.000 0.224 125 S C 1.981 176.713 174.600 0.220 0.000 1.029 125 S CA 1.312 59.583 58.200 0.118 0.000 0.988 125 S CB -0.461 62.787 63.200 0.079 0.000 0.838 125 S HN 0.360 nan 8.310 nan 0.000 0.462 126 V N 2.074 122.170 119.914 0.303 0.000 2.343 126 V HA -0.197 3.920 4.120 -0.003 0.000 0.247 126 V C 2.266 178.604 176.094 0.406 0.000 1.051 126 V CA 2.101 64.682 62.300 0.469 0.000 1.036 126 V CB -0.704 31.489 31.823 0.617 0.000 0.654 126 V HN 0.433 nan 8.190 nan 0.000 0.451 127 D N 0.004 120.612 120.400 0.346 0.000 2.117 127 D HA -0.176 4.462 4.640 -0.003 0.000 0.197 127 D C 2.213 178.619 176.300 0.177 0.000 0.987 127 D CA 1.386 55.544 54.000 0.263 0.000 0.829 127 D CB -0.088 40.875 40.800 0.271 0.000 0.961 127 D HN 0.359 nan 8.370 nan 0.000 0.460 128 K N -0.792 119.711 120.400 0.172 0.000 2.057 128 K HA -0.136 4.182 4.320 -0.003 0.000 0.207 128 K C 2.056 178.753 176.600 0.161 0.000 1.049 128 K CA 1.036 57.406 56.287 0.137 0.000 0.931 128 K CB -0.377 32.194 32.500 0.119 0.000 0.714 128 K HN 0.191 nan 8.250 nan 0.000 0.440 129 F N 1.991 121.968 119.950 0.044 0.000 2.069 129 F HA -0.178 4.347 4.527 -0.003 0.000 0.298 129 F C 1.679 177.473 175.800 -0.010 0.000 1.113 129 F CA 1.453 59.452 58.000 -0.002 0.000 1.214 129 F CB -0.439 38.542 39.000 -0.031 0.000 0.978 129 F HN -0.114 nan 8.300 nan 0.000 0.474 130 L N -0.063 120.990 121.223 -0.283 0.000 2.141 130 L HA -0.181 4.157 4.340 -0.003 0.000 0.209 130 L C 2.547 179.288 176.870 -0.215 0.000 1.094 130 L CA 0.718 55.327 54.840 -0.385 0.000 0.763 130 L CB -0.772 41.208 42.059 -0.131 0.000 0.908 130 L HN 0.197 nan 8.230 nan 0.000 0.437 131 Q N -0.257 119.494 119.800 -0.080 0.000 2.079 131 Q HA -0.234 4.103 4.340 -0.003 0.000 0.200 131 Q C 2.133 178.090 176.000 -0.071 0.000 0.974 131 Q CA 1.383 57.163 55.803 -0.038 0.000 0.840 131 Q CB -0.229 28.523 28.738 0.024 0.000 0.898 131 Q HN 0.458 nan 8.270 nan 0.000 0.430 132 Q N 0.597 120.351 119.800 -0.076 0.000 2.084 132 Q HA -0.057 4.281 4.340 -0.003 0.000 0.202 132 Q C 2.052 177.866 176.000 -0.310 0.000 0.978 132 Q CA 0.830 56.569 55.803 -0.106 0.000 0.844 132 Q CB -0.235 28.504 28.738 0.002 0.000 0.898 132 Q HN 0.357 nan 8.270 nan 0.000 0.426 133 L N -0.470 120.532 121.223 -0.368 0.000 2.012 133 L HA -0.207 4.131 4.340 -0.003 0.000 0.210 133 L C 2.141 178.771 176.870 -0.400 0.000 1.073 133 L CA 1.474 56.052 54.840 -0.436 0.000 0.748 133 L CB -0.474 41.239 42.059 -0.578 0.000 0.891 133 L HN 0.365 nan 8.230 nan 0.000 0.431 134 A N -0.218 122.425 122.820 -0.295 0.000 1.908 134 A HA -0.215 4.103 4.320 -0.003 0.000 0.218 134 A C 2.156 179.653 177.584 -0.144 0.000 1.181 134 A CA 1.768 53.685 52.037 -0.199 0.000 0.627 134 A CB -0.802 18.184 19.000 -0.023 0.000 0.818 134 A HN 0.500 nan 8.150 nan 0.000 0.445 135 L N -0.963 120.174 121.223 -0.143 0.000 2.093 135 L HA -0.168 4.170 4.340 -0.003 0.000 0.208 135 L C 3.083 179.837 176.870 -0.192 0.000 1.085 135 L CA 0.935 55.742 54.840 -0.056 0.000 0.755 135 L CB -0.508 41.610 42.059 0.098 0.000 0.904 135 L HN 0.444 nan 8.230 nan 0.000 0.435 136 A N 0.016 122.451 122.820 -0.640 0.000 1.933 136 A HA -0.159 4.159 4.320 -0.003 0.000 0.218 136 A C 2.228 179.637 177.584 -0.293 0.000 1.175 136 A CA 1.330 52.923 52.037 -0.740 0.000 0.628 136 A CB -0.638 17.839 19.000 -0.870 0.000 0.814 136 A HN 0.366 nan 8.150 nan 0.000 0.444 137 L N -1.091 119.920 121.223 -0.354 0.000 2.201 137 L HA -0.125 4.213 4.340 -0.003 0.000 0.212 137 L C 2.734 179.610 176.870 0.010 0.000 1.105 137 L CA 0.835 55.448 54.840 -0.378 0.000 0.775 137 L CB -0.258 41.168 42.059 -1.055 0.000 0.913 137 L HN 0.452 nan 8.230 nan 0.000 0.440 138 A N -0.938 121.935 122.820 0.088 0.000 2.218 138 A HA -0.092 4.226 4.320 -0.003 0.000 0.209 138 A C 2.017 179.777 177.584 0.292 0.000 1.168 138 A CA 0.557 52.706 52.037 0.186 0.000 0.804 138 A CB -0.099 18.922 19.000 0.035 0.000 0.834 138 A HN 0.294 nan 8.150 nan 0.000 0.482 139 E N 0.828 121.176 120.200 0.247 0.000 2.153 139 E HA -0.127 4.221 4.350 -0.003 0.000 0.194 139 E C 1.069 177.805 176.600 0.228 0.000 0.988 139 E CA 1.196 57.755 56.400 0.265 0.000 0.811 139 E CB 0.021 29.937 29.700 0.360 0.000 0.746 139 E HN 0.225 nan 8.360 nan 0.000 0.466 140 K N 0.034 120.572 120.400 0.229 0.000 2.446 140 K HA 0.095 4.413 4.320 -0.003 0.000 0.203 140 K C -0.674 175.992 176.600 0.109 0.000 1.027 140 K CA -0.195 56.173 56.287 0.134 0.000 1.166 140 K CB -0.265 32.270 32.500 0.059 0.000 0.869 140 K HN 0.212 nan 8.250 nan 0.000 0.504 141 Y N 1.558 121.900 120.300 0.070 0.000 2.304 141 Y HA 0.113 4.661 4.550 -0.004 0.000 0.327 141 Y C 0.808 176.734 175.900 0.044 0.000 1.209 141 Y CA 0.091 58.228 58.100 0.061 0.000 1.299 141 Y CB 0.670 39.173 38.460 0.072 0.000 1.249 141 Y HN 0.091 nan 8.280 nan 0.000 0.519 142 R N 0.000 120.588 120.500 0.146 0.000 2.786 142 R HA 0.000 4.338 4.340 -0.003 0.000 0.208 142 R CA 0.000 56.159 56.100 0.098 0.000 0.921 142 R CB 0.000 30.369 30.300 0.114 0.000 0.687 142 R HN 0.000 nan 8.270 nan 0.000 0.535