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 1ckq_1_A DATA FIRST_RESID 17 DATA SEQUENCE SQGVIGIFGD YAKAHDLAVG EVSKLVKKAL SNEYPQLSFR YRDSIKKTEI DATA SEQUENCE NEALKKIDPD LGGTLFVSNS SIKPDGGIVE VKDDYGEWRV VLVAEAKHQG DATA SEQUENCE KDIINIRNGL LVGKRGDQDL MAAGNAIERS HKNISEIANF MLSESHFPYV DATA SEQUENCE LFLEGSNFLT ENISITRPDG RVVNLEYNSG ILNRLDRLTA ANYGMPINSN DATA SEQUENCE LCINKFVNHK DKSIMLQAAS IYTQGDGREW DSKIMFEIMF DISTTSLRVL DATA SEQUENCE GRDLFEQLTS 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 17 S HA 0.000 nan 4.470 nan 0.000 0.327 17 S C 0.000 174.630 174.600 0.050 0.000 1.055 17 S CA 0.000 58.239 58.200 0.064 0.000 1.107 17 S CB 0.000 63.249 63.200 0.081 0.000 0.593 18 Q N 1.625 121.454 119.800 0.048 0.000 2.276 18 Q HA 0.367 4.708 4.340 0.001 0.000 0.267 18 Q C 1.111 177.130 176.000 0.033 0.000 1.135 18 Q CA 1.352 57.179 55.803 0.041 0.000 0.910 18 Q CB -0.392 28.377 28.738 0.051 0.000 1.271 18 Q HN 1.014 nan 8.270 nan 0.000 0.417 19 G N 3.339 112.156 108.800 0.028 0.000 2.665 19 G HA2 -0.435 3.526 3.960 0.001 0.000 0.326 19 G HA3 -0.435 3.526 3.960 0.001 0.000 0.326 19 G C 0.890 175.811 174.900 0.034 0.000 1.231 19 G CA 1.587 46.702 45.100 0.024 0.000 0.992 19 G HN 1.056 nan 8.290 nan 0.000 0.549 20 V N -0.259 119.688 119.914 0.055 0.000 2.759 20 V HA 0.089 4.210 4.120 0.001 0.000 0.256 20 V C 2.770 178.999 176.094 0.226 0.000 1.080 20 V CA 2.443 64.816 62.300 0.121 0.000 1.101 20 V CB -0.692 31.257 31.823 0.210 0.000 0.698 20 V HN 0.659 nan 8.190 nan 0.000 0.477 21 I N 1.909 122.541 120.570 0.103 0.000 2.454 21 I HA -0.068 4.102 4.170 0.001 0.000 0.254 21 I C 2.636 178.856 176.117 0.171 0.000 1.156 21 I CA 1.565 62.916 61.300 0.086 0.000 1.433 21 I CB -0.886 37.055 38.000 -0.099 0.000 1.082 21 I HN 0.455 nan 8.210 nan 0.000 0.432 22 G N 0.984 109.843 108.800 0.097 0.000 2.430 22 G HA2 -0.066 3.894 3.960 0.001 0.000 0.216 22 G HA3 -0.066 3.894 3.960 0.001 0.000 0.216 22 G C 1.687 176.604 174.900 0.029 0.000 1.146 22 G CA 0.213 45.355 45.100 0.069 0.000 0.793 22 G HN 0.283 nan 8.290 nan 0.000 0.537 23 I N -0.392 120.176 120.570 -0.004 0.000 2.286 23 I HA -0.040 4.131 4.170 0.001 0.000 0.245 23 I C 2.302 178.310 176.117 -0.181 0.000 1.104 23 I CA 0.769 62.001 61.300 -0.114 0.000 1.397 23 I CB -0.202 37.675 38.000 -0.204 0.000 1.072 23 I HN 0.060 nan 8.210 nan 0.000 0.417 24 F N 0.939 120.778 119.950 -0.185 0.000 2.234 24 F HA -0.074 4.454 4.527 0.001 0.000 0.299 24 F C 2.509 177.990 175.800 -0.531 0.000 1.087 24 F CA 1.423 59.195 58.000 -0.381 0.000 1.340 24 F CB -0.916 37.775 39.000 -0.515 0.000 1.031 24 F HN 0.011 nan 8.300 nan 0.000 0.500 25 G N -0.925 107.765 108.800 -0.182 0.000 2.408 25 G HA2 -0.281 3.679 3.960 0.001 0.000 0.217 25 G HA3 -0.281 3.679 3.960 0.001 0.000 0.217 25 G C 1.229 176.101 174.900 -0.047 0.000 1.150 25 G CA 1.068 46.103 45.100 -0.109 0.000 0.776 25 G HN 0.324 nan 8.290 nan 0.000 0.542 26 D N -1.173 119.211 120.400 -0.026 0.000 2.178 26 D HA -0.125 4.515 4.640 0.001 0.000 0.202 26 D C 1.901 178.195 176.300 -0.010 0.000 0.974 26 D CA 0.441 54.430 54.000 -0.019 0.000 0.841 26 D CB -0.176 40.611 40.800 -0.021 0.000 0.953 26 D HN 0.335 nan 8.370 nan 0.000 0.478 27 Y N 0.430 120.659 120.300 -0.118 0.000 2.314 27 Y HA 0.021 4.572 4.550 0.001 0.000 0.293 27 Y C 2.042 177.952 175.900 0.016 0.000 1.129 27 Y CA 1.450 59.520 58.100 -0.049 0.000 1.201 27 Y CB -0.356 38.040 38.460 -0.107 0.000 0.999 27 Y HN 0.022 nan 8.280 nan 0.000 0.541 28 A N 0.267 123.066 122.820 -0.035 0.000 1.898 28 A HA -0.163 4.158 4.320 0.001 0.000 0.216 28 A C 2.263 179.797 177.584 -0.083 0.000 1.181 28 A CA 1.745 53.734 52.037 -0.080 0.000 0.620 28 A CB -0.648 18.298 19.000 -0.090 0.000 0.819 28 A HN 0.474 nan 8.150 nan 0.000 0.442 29 K N -0.275 120.082 120.400 -0.071 0.000 2.097 29 K HA 0.001 4.322 4.320 0.001 0.000 0.205 29 K C 2.050 178.573 176.600 -0.130 0.000 1.050 29 K CA 1.058 57.304 56.287 -0.067 0.000 0.938 29 K CB -0.291 32.185 32.500 -0.039 0.000 0.718 29 K HN 0.340 nan 8.250 nan 0.000 0.442 30 A N 0.468 123.163 122.820 -0.209 0.000 2.019 30 A HA -0.147 4.173 4.320 0.001 0.000 0.219 30 A C 1.394 178.662 177.584 -0.527 0.000 1.164 30 A CA 1.282 53.100 52.037 -0.365 0.000 0.644 30 A CB -0.475 18.252 19.000 -0.455 0.000 0.805 30 A HN 0.428 nan 8.150 nan 0.000 0.449 31 H N -2.255 116.650 119.070 -0.276 0.000 2.827 31 H HA 0.107 4.664 4.556 0.001 0.000 0.269 31 H C -0.239 174.992 175.328 -0.161 0.000 1.031 31 H CA 0.375 56.274 56.048 -0.248 0.000 1.202 31 H CB 0.203 29.739 29.762 -0.377 0.000 1.511 31 H HN 0.541 nan 8.280 nan 0.000 0.517 32 D N 1.290 121.661 120.400 -0.048 0.000 2.735 32 D HA -0.167 4.474 4.640 0.001 0.000 0.235 32 D C -0.469 175.820 176.300 -0.018 0.000 1.175 32 D CA 0.045 54.027 54.000 -0.030 0.000 0.683 32 D CB -1.326 39.458 40.800 -0.027 0.000 1.008 32 D HN 0.300 nan 8.370 nan 0.000 0.416 33 L N -0.022 121.185 121.223 -0.027 0.000 2.485 33 L HA 0.393 4.733 4.340 0.001 0.000 0.275 33 L C 1.545 178.399 176.870 -0.026 0.000 1.207 33 L CA -0.018 54.804 54.840 -0.030 0.000 0.855 33 L CB 0.395 42.432 42.059 -0.036 0.000 1.114 33 L HN 0.288 nan 8.230 nan 0.000 0.485 34 A N 2.513 125.321 122.820 -0.020 0.000 2.327 34 A HA 0.191 4.512 4.320 0.001 0.000 0.255 34 A C 1.125 178.689 177.584 -0.034 0.000 1.099 34 A CA -0.126 51.902 52.037 -0.014 0.000 0.801 34 A CB 0.703 19.707 19.000 0.007 0.000 1.062 34 A HN 0.663 nan 8.150 nan 0.000 0.496 35 V N 1.713 121.598 119.914 -0.048 0.000 2.380 35 V HA -0.175 3.946 4.120 0.001 0.000 0.251 35 V C 2.207 178.302 176.094 0.002 0.000 1.063 35 V CA 3.131 65.395 62.300 -0.059 0.000 1.055 35 V CB -1.053 30.734 31.823 -0.060 0.000 0.657 35 V HN 1.089 nan 8.190 nan 0.000 0.455 36 G N -1.042 107.771 108.800 0.022 0.000 2.422 36 G HA2 -0.188 3.773 3.960 0.001 0.000 0.218 36 G HA3 -0.188 3.773 3.960 0.001 0.000 0.218 36 G C 1.415 176.289 174.900 -0.043 0.000 1.146 36 G CA 0.724 45.859 45.100 0.057 0.000 0.769 36 G HN 0.551 nan 8.290 nan 0.000 0.547 37 E N 0.292 120.462 120.200 -0.051 0.000 2.285 37 E HA 0.012 4.363 4.350 0.001 0.000 0.194 37 E C 2.686 179.261 176.600 -0.043 0.000 0.997 37 E CA 0.217 56.569 56.400 -0.080 0.000 0.845 37 E CB -0.037 29.632 29.700 -0.053 0.000 0.782 37 E HN 0.355 nan 8.360 nan 0.000 0.491 38 V N 0.792 120.705 119.914 -0.001 0.000 2.788 38 V HA -0.101 4.020 4.120 0.001 0.000 0.251 38 V C 2.164 178.325 176.094 0.111 0.000 1.068 38 V CA 1.199 63.546 62.300 0.077 0.000 1.090 38 V CB -0.201 31.662 31.823 0.066 0.000 0.710 38 V HN 0.157 nan 8.190 nan 0.000 0.467 39 S N -0.186 115.546 115.700 0.054 0.000 2.402 39 S HA -0.142 4.329 4.470 0.001 0.000 0.229 39 S C 1.972 176.583 174.600 0.018 0.000 1.021 39 S CA 1.165 59.425 58.200 0.100 0.000 0.974 39 S CB -0.161 63.191 63.200 0.254 0.000 0.800 39 S HN 0.584 nan 8.310 nan 0.000 0.484 40 K N 0.622 120.897 120.400 -0.208 0.000 2.148 40 K HA 0.041 4.362 4.320 0.001 0.000 0.204 40 K C 1.936 178.501 176.600 -0.059 0.000 1.050 40 K CA 0.672 56.790 56.287 -0.282 0.000 0.942 40 K CB -0.229 32.028 32.500 -0.405 0.000 0.724 40 K HN 0.160 nan 8.250 nan 0.000 0.446 41 L N 0.841 122.078 121.223 0.023 0.000 2.141 41 L HA -0.115 4.226 4.340 0.001 0.000 0.209 41 L C 1.900 178.869 176.870 0.166 0.000 1.094 41 L CA 1.288 56.185 54.840 0.095 0.000 0.763 41 L CB -0.074 42.050 42.059 0.108 0.000 0.908 41 L HN -0.116 nan 8.230 nan 0.000 0.437 42 V N 0.344 120.400 119.914 0.237 0.000 2.515 42 V HA -0.283 3.838 4.120 0.001 0.000 0.250 42 V C 2.549 178.662 176.094 0.032 0.000 1.058 42 V CA 1.926 64.349 62.300 0.204 0.000 1.064 42 V CB -0.861 31.026 31.823 0.107 0.000 0.675 42 V HN 0.638 nan 8.190 nan 0.000 0.461 43 K N 0.638 121.040 120.400 0.003 0.000 2.097 43 K HA -0.170 4.150 4.320 0.001 0.000 0.205 43 K C 2.059 178.599 176.600 -0.099 0.000 1.050 43 K CA 1.518 57.768 56.287 -0.062 0.000 0.938 43 K CB -0.279 32.267 32.500 0.077 0.000 0.718 43 K HN 0.324 nan 8.250 nan 0.000 0.442 44 K N 0.535 120.899 120.400 -0.060 0.000 2.057 44 K HA -0.040 4.280 4.320 0.001 0.000 0.206 44 K C 2.350 178.829 176.600 -0.201 0.000 1.050 44 K CA 1.240 57.493 56.287 -0.057 0.000 0.935 44 K CB -0.206 32.309 32.500 0.024 0.000 0.715 44 K HN 0.306 nan 8.250 nan 0.000 0.439 45 A N 1.379 123.939 122.820 -0.432 0.000 1.933 45 A HA -0.112 4.209 4.320 0.001 0.000 0.218 45 A C 2.095 179.604 177.584 -0.125 0.000 1.175 45 A CA 1.195 52.868 52.037 -0.608 0.000 0.628 45 A CB -0.559 18.052 19.000 -0.648 0.000 0.814 45 A HN 0.148 nan 8.150 nan 0.000 0.444 46 L N -0.535 120.629 121.223 -0.099 0.000 2.093 46 L HA -0.116 4.225 4.340 0.001 0.000 0.208 46 L C 2.706 179.478 176.870 -0.164 0.000 1.085 46 L CA 1.302 56.003 54.840 -0.231 0.000 0.755 46 L CB -0.321 41.164 42.059 -0.956 0.000 0.904 46 L HN 0.302 nan 8.230 nan 0.000 0.435 47 S N -0.302 115.322 115.700 -0.126 0.000 2.423 47 S HA -0.149 4.322 4.470 0.001 0.000 0.231 47 S C 1.677 176.366 174.600 0.149 0.000 1.014 47 S CA 1.323 59.628 58.200 0.174 0.000 0.965 47 S CB -0.285 63.020 63.200 0.175 0.000 0.785 47 S HN 0.426 nan 8.310 nan 0.000 0.495 48 N N 0.921 119.660 118.700 0.065 0.000 2.250 48 N HA -0.053 4.688 4.740 0.001 0.000 0.181 48 N C 1.675 177.196 175.510 0.018 0.000 1.017 48 N CA 0.930 54.018 53.050 0.063 0.000 0.866 48 N CB 0.101 38.639 38.487 0.086 0.000 0.985 48 N HN 0.182 nan 8.380 nan 0.000 0.429 49 E N -0.726 119.452 120.200 -0.036 0.000 2.112 49 E HA -0.060 4.290 4.350 0.001 0.000 0.190 49 E C -0.232 176.107 176.600 -0.434 0.000 0.979 49 E CA 0.806 57.053 56.400 -0.255 0.000 0.814 49 E CB 0.029 29.521 29.700 -0.347 0.000 0.762 49 E HN 0.511 nan 8.360 nan 0.000 0.460 50 Y N 1.079 121.462 120.300 0.139 0.000 2.863 50 Y HA 0.227 4.777 4.550 0.001 0.000 0.348 50 Y C -1.644 174.368 175.900 0.187 0.000 1.028 50 Y CA -2.122 56.081 58.100 0.171 0.000 1.213 50 Y CB 1.315 39.935 38.460 0.265 0.000 1.120 50 Y HN -0.046 nan 8.280 nan 0.000 0.598 51 P HA -0.129 nan 4.420 nan 0.000 0.223 51 P C 0.519 177.893 177.300 0.122 0.000 1.151 51 P CA 1.145 64.336 63.100 0.150 0.000 0.787 51 P CB 0.566 32.317 31.700 0.084 0.000 0.788 52 Q N -0.589 119.276 119.800 0.109 0.000 2.435 52 Q HA 0.117 4.458 4.340 0.001 0.000 0.207 52 Q C 0.922 176.922 176.000 -0.001 0.000 0.956 52 Q CA 0.562 56.388 55.803 0.039 0.000 0.917 52 Q CB -0.293 28.453 28.738 0.013 0.000 0.997 52 Q HN 0.321 nan 8.270 nan 0.000 0.497 53 L N -0.324 120.922 121.223 0.037 0.000 2.334 53 L HA 0.449 4.790 4.340 0.001 0.000 0.270 53 L C -0.277 176.481 176.870 -0.187 0.000 1.018 53 L CA -0.808 53.938 54.840 -0.156 0.000 0.811 53 L CB 1.915 43.804 42.059 -0.284 0.000 1.271 53 L HN -0.181 nan 8.230 nan 0.000 0.443 54 S N 1.157 116.634 115.700 -0.372 0.000 2.437 54 S HA 0.682 5.152 4.470 0.001 0.000 0.305 54 S C -0.842 173.595 174.600 -0.273 0.000 1.109 54 S CA -0.459 57.635 58.200 -0.176 0.000 1.099 54 S CB 0.684 63.822 63.200 -0.104 0.000 1.004 54 S HN 0.217 nan 8.310 nan 0.000 0.475 55 F N 2.102 122.199 119.950 0.246 0.000 2.579 55 F HA 0.752 5.280 4.527 0.001 0.000 0.324 55 F C 0.478 176.447 175.800 0.283 0.000 1.058 55 F CA -1.025 57.151 58.000 0.293 0.000 0.944 55 F CB 1.743 40.851 39.000 0.179 0.000 1.245 55 F HN 0.511 nan 8.300 nan 0.000 0.477 56 R N 0.736 121.480 120.500 0.407 0.000 2.680 56 R HA 0.559 4.899 4.340 0.001 0.000 0.269 56 R C -2.442 173.951 176.300 0.155 0.000 1.026 56 R CA -0.975 55.216 56.100 0.152 0.000 0.889 56 R CB 1.728 31.903 30.300 -0.209 0.000 1.241 56 R HN 0.681 nan 8.270 nan 0.000 0.463 57 Y N 1.426 121.723 120.300 -0.004 0.000 2.393 57 Y HA 0.603 5.153 4.550 0.001 0.000 0.341 57 Y C -0.932 174.937 175.900 -0.052 0.000 0.988 57 Y CA -0.931 57.164 58.100 -0.009 0.000 1.078 57 Y CB 2.003 40.468 38.460 0.009 0.000 1.203 57 Y HN 0.776 nan 8.280 nan 0.000 0.453 58 R N 3.181 123.272 120.500 -0.681 0.000 2.628 58 R HA 0.268 4.609 4.340 0.001 0.000 0.288 58 R C -0.590 175.294 176.300 -0.693 0.000 0.980 58 R CA -0.449 55.356 56.100 -0.492 0.000 0.891 58 R CB 1.147 31.262 30.300 -0.309 0.000 1.188 58 R HN 0.901 nan 8.270 nan 0.000 0.450 59 D N 0.195 120.378 120.400 -0.360 0.000 2.360 59 D HA 0.112 4.752 4.640 0.001 0.000 0.210 59 D C 0.001 176.209 176.300 -0.153 0.000 1.047 59 D CA -0.161 53.704 54.000 -0.225 0.000 0.854 59 D CB 0.738 41.527 40.800 -0.017 0.000 0.936 59 D HN 0.191 nan 8.370 nan 0.000 0.514 60 S N -0.735 114.868 115.700 -0.160 0.000 2.565 60 S HA 0.620 5.090 4.470 0.001 0.000 0.269 60 S C -2.111 172.399 174.600 -0.149 0.000 1.153 60 S CA -0.930 57.194 58.200 -0.127 0.000 0.835 60 S CB 0.999 64.147 63.200 -0.086 0.000 1.122 60 S HN 0.163 nan 8.310 nan 0.000 0.462 61 I N 3.520 123.995 120.570 -0.159 0.000 2.500 61 I HA 0.346 4.516 4.170 0.001 0.000 0.286 61 I C -0.293 175.714 176.117 -0.185 0.000 1.063 61 I CA -0.800 60.370 61.300 -0.217 0.000 1.062 61 I CB 2.125 39.911 38.000 -0.356 0.000 1.223 61 I HN 0.663 nan 8.210 nan 0.000 0.435 62 K N 5.709 126.021 120.400 -0.147 0.000 2.202 62 K HA 0.338 4.659 4.320 0.001 0.000 0.264 62 K C 0.365 176.896 176.600 -0.116 0.000 1.010 62 K CA -0.689 55.536 56.287 -0.104 0.000 0.940 62 K CB 1.481 33.941 32.500 -0.067 0.000 0.983 62 K HN 0.463 nan 8.250 nan 0.000 0.475 63 K N 0.691 121.046 120.400 -0.075 0.000 2.280 63 K HA -0.109 4.211 4.320 0.001 0.000 0.202 63 K C 1.439 178.013 176.600 -0.045 0.000 1.047 63 K CA 1.632 57.883 56.287 -0.060 0.000 0.942 63 K CB -0.157 32.327 32.500 -0.027 0.000 0.739 63 K HN 0.665 nan 8.250 nan 0.000 0.457 64 T N 0.953 115.485 114.554 -0.038 0.000 2.867 64 T HA -0.097 4.253 4.350 0.001 0.000 0.268 64 T C 1.430 176.131 174.700 0.001 0.000 1.057 64 T CA 1.071 63.160 62.100 -0.018 0.000 1.136 64 T CB -0.004 68.855 68.868 -0.015 0.000 0.874 64 T HN 0.354 nan 8.240 nan 0.000 0.466 65 E N 0.698 120.886 120.200 -0.020 0.000 2.072 65 E HA -0.008 4.342 4.350 0.001 0.000 0.190 65 E C 2.175 178.841 176.600 0.110 0.000 0.982 65 E CA 0.811 57.231 56.400 0.033 0.000 0.803 65 E CB -0.212 29.455 29.700 -0.055 0.000 0.755 65 E HN 0.471 nan 8.360 nan 0.000 0.453 66 I N 1.753 122.309 120.570 -0.023 0.000 2.226 66 I HA -0.263 3.907 4.170 0.001 0.000 0.245 66 I C 1.990 178.189 176.117 0.137 0.000 1.100 66 I CA 0.794 62.151 61.300 0.096 0.000 1.374 66 I CB -0.356 37.622 38.000 -0.037 0.000 1.057 66 I HN 0.065 nan 8.210 nan 0.000 0.413 67 N N 0.636 119.373 118.700 0.061 0.000 2.166 67 N HA -0.210 4.530 4.740 0.001 0.000 0.186 67 N C 1.807 177.351 175.510 0.057 0.000 1.019 67 N CA 1.168 54.245 53.050 0.045 0.000 0.856 67 N CB -0.260 38.233 38.487 0.010 0.000 0.993 67 N HN 0.340 nan 8.380 nan 0.000 0.426 68 E N 0.740 120.984 120.200 0.073 0.000 2.072 68 E HA 0.021 4.371 4.350 0.001 0.000 0.191 68 E C 1.745 178.393 176.600 0.080 0.000 0.985 68 E CA 1.185 57.626 56.400 0.070 0.000 0.801 68 E CB -0.250 29.497 29.700 0.079 0.000 0.750 68 E HN 0.320 nan 8.360 nan 0.000 0.452 69 A N -0.045 122.854 122.820 0.132 0.000 1.969 69 A HA -0.089 4.232 4.320 0.001 0.000 0.218 69 A C 2.011 179.632 177.584 0.061 0.000 1.169 69 A CA 0.984 53.078 52.037 0.096 0.000 0.635 69 A CB -0.457 18.628 19.000 0.143 0.000 0.810 69 A HN 0.323 nan 8.150 nan 0.000 0.445 70 L N -0.166 121.104 121.223 0.077 0.000 2.156 70 L HA -0.040 4.300 4.340 0.001 0.000 0.208 70 L C 2.202 179.088 176.870 0.026 0.000 1.095 70 L CA 1.697 56.565 54.840 0.048 0.000 0.770 70 L CB -0.506 41.584 42.059 0.051 0.000 0.914 70 L HN 0.328 nan 8.230 nan 0.000 0.439 71 K N -0.695 119.721 120.400 0.026 0.000 2.155 71 K HA -0.134 4.187 4.320 0.001 0.000 0.203 71 K C 1.920 178.524 176.600 0.007 0.000 1.052 71 K CA 0.897 57.192 56.287 0.013 0.000 0.948 71 K CB 0.004 32.511 32.500 0.012 0.000 0.728 71 K HN 0.309 nan 8.250 nan 0.000 0.448 72 K N 0.580 120.985 120.400 0.009 0.000 2.211 72 K HA -0.049 4.271 4.320 0.001 0.000 0.203 72 K C 1.976 178.572 176.600 -0.006 0.000 1.050 72 K CA 0.937 57.222 56.287 -0.002 0.000 0.945 72 K CB -0.001 32.495 32.500 -0.006 0.000 0.732 72 K HN 0.129 nan 8.250 nan 0.000 0.451 73 I N 0.114 120.683 120.570 -0.002 0.000 2.277 73 I HA -0.093 4.077 4.170 0.001 0.000 0.243 73 I C 0.817 176.932 176.117 -0.002 0.000 1.094 73 I CA 0.763 62.061 61.300 -0.003 0.000 1.393 73 I CB 0.249 38.249 38.000 -0.000 0.000 1.078 73 I HN 0.106 nan 8.210 nan 0.000 0.417 74 D N -0.114 120.286 120.400 0.000 0.000 2.990 74 D HA 0.151 4.792 4.640 0.001 0.000 0.227 74 D C -2.144 174.156 176.300 -0.000 0.000 1.249 74 D CA -1.588 52.412 54.000 -0.000 0.000 0.891 74 D CB 2.603 43.403 40.800 0.001 0.000 1.647 74 D HN -0.182 nan 8.370 nan 0.000 0.530 75 P HA -0.067 nan 4.420 nan 0.000 0.222 75 P C 0.317 177.615 177.300 -0.004 0.000 1.147 75 P CA 0.833 63.931 63.100 -0.003 0.000 0.790 75 P CB 0.553 32.251 31.700 -0.004 0.000 0.780 76 D N -0.845 119.554 120.400 -0.003 0.000 2.339 76 D HA 0.109 4.749 4.640 0.001 0.000 0.217 76 D C 0.503 176.801 176.300 -0.002 0.000 1.050 76 D CA 0.213 54.211 54.000 -0.003 0.000 0.856 76 D CB 0.277 41.076 40.800 -0.002 0.000 0.922 76 D HN 0.176 nan 8.370 nan 0.000 0.518 77 L N -0.414 120.809 121.223 0.000 0.000 2.344 77 L HA 0.469 4.810 4.340 0.001 0.000 0.272 77 L C 1.398 178.270 176.870 0.004 0.000 1.035 77 L CA -0.153 54.690 54.840 0.004 0.000 0.807 77 L CB 1.354 43.418 42.059 0.008 0.000 1.237 77 L HN 0.151 nan 8.230 nan 0.000 0.442 78 G N 1.714 110.516 108.800 0.004 0.000 2.221 78 G HA2 -0.200 3.760 3.960 0.001 0.000 0.265 78 G HA3 -0.200 3.760 3.960 0.001 0.000 0.265 78 G C 0.625 175.514 174.900 -0.019 0.000 1.041 78 G CA 0.291 45.392 45.100 0.002 0.000 0.807 78 G HN 1.138 nan 8.290 nan 0.000 0.502 79 G N -0.625 108.157 108.800 -0.030 0.000 3.814 79 G HA2 0.522 4.482 3.960 0.001 0.000 0.293 79 G HA3 0.522 4.482 3.960 0.001 0.000 0.293 79 G C 0.154 174.997 174.900 -0.094 0.000 1.243 79 G CA 0.700 45.769 45.100 -0.051 0.000 1.053 79 G HN 0.641 nan 8.290 nan 0.000 0.562 80 T N 0.362 114.846 114.554 -0.116 0.000 2.971 80 T HA 0.565 4.916 4.350 0.001 0.000 0.304 80 T C -1.642 172.905 174.700 -0.255 0.000 1.038 80 T CA -0.410 61.553 62.100 -0.229 0.000 1.007 80 T CB 2.251 71.023 68.868 -0.159 0.000 1.055 80 T HN 0.151 nan 8.240 nan 0.000 0.451 81 L N 3.117 124.076 121.223 -0.439 0.000 2.737 81 L HA 0.480 4.820 4.340 0.001 0.000 0.261 81 L C -1.038 175.597 176.870 -0.392 0.000 0.949 81 L CA -0.394 54.274 54.840 -0.287 0.000 0.952 81 L CB 0.759 42.733 42.059 -0.141 0.000 1.337 81 L HN 0.639 nan 8.230 nan 0.000 0.430 82 F N 3.162 123.111 119.950 -0.003 0.000 2.374 82 F HA 0.302 4.830 4.527 0.001 0.000 0.291 82 F C 0.966 176.764 175.800 -0.003 0.000 1.084 82 F CA 0.315 58.313 58.000 -0.002 0.000 1.413 82 F CB 0.281 39.279 39.000 -0.002 0.000 1.099 82 F HN 0.147 nan 8.300 nan 0.000 0.534 83 V N 0.357 120.368 119.914 0.162 0.000 2.304 83 V HA 0.158 4.279 4.120 0.001 0.000 0.278 83 V C 0.815 176.934 176.094 0.041 0.000 1.018 83 V CA -0.496 61.857 62.300 0.088 0.000 0.814 83 V CB 0.855 32.725 31.823 0.079 0.000 1.021 83 V HN 0.157 nan 8.190 nan 0.000 0.440 84 S N 3.831 119.543 115.700 0.021 0.000 2.393 84 S HA -0.221 4.249 4.470 0.001 0.000 0.234 84 S C 1.371 175.971 174.600 -0.001 0.000 1.064 84 S CA 2.471 60.672 58.200 0.002 0.000 1.088 84 S CB -0.263 62.937 63.200 0.001 0.000 0.939 84 S HN 1.003 nan 8.310 nan 0.000 0.448 85 N N 0.874 119.577 118.700 0.004 0.000 2.558 85 N HA 0.223 4.963 4.740 0.001 0.000 0.281 85 N C -0.847 174.661 175.510 -0.003 0.000 1.219 85 N CA -0.088 52.961 53.050 -0.003 0.000 0.942 85 N CB 0.012 38.497 38.487 -0.003 0.000 1.241 85 N HN 0.018 nan 8.380 nan 0.000 0.511 86 S N 0.458 116.159 115.700 0.002 0.000 2.592 86 S HA 0.563 5.034 4.470 0.001 0.000 0.271 86 S C 0.409 174.999 174.600 -0.017 0.000 1.326 86 S CA -0.439 57.763 58.200 0.004 0.000 1.024 86 S CB 0.793 64.006 63.200 0.021 0.000 0.921 86 S HN 0.712 nan 8.310 nan 0.000 0.527 87 S N 0.654 116.342 115.700 -0.020 0.000 2.661 87 S HA 0.704 5.175 4.470 0.001 0.000 0.268 87 S C -1.228 173.350 174.600 -0.037 0.000 1.162 87 S CA -1.101 57.074 58.200 -0.043 0.000 0.817 87 S CB 0.492 63.662 63.200 -0.049 0.000 1.141 87 S HN 0.814 nan 8.310 nan 0.000 0.477 88 I N -1.936 118.601 120.570 -0.055 0.000 2.582 88 I HA 0.698 4.868 4.170 0.001 0.000 0.292 88 I C -1.182 174.906 176.117 -0.047 0.000 1.066 88 I CA -0.849 60.428 61.300 -0.039 0.000 1.053 88 I CB 2.188 40.168 38.000 -0.034 0.000 1.241 88 I HN 0.594 nan 8.210 nan 0.000 0.421 89 K N 5.581 125.965 120.400 -0.027 0.000 2.592 89 K HA 0.461 4.781 4.320 0.001 0.000 0.212 89 K C -2.631 173.958 176.600 -0.019 0.000 1.013 89 K CA -1.461 54.808 56.287 -0.031 0.000 1.034 89 K CB 1.445 33.934 32.500 -0.018 0.000 1.292 89 K HN 0.440 nan 8.250 nan 0.000 0.521 90 P HA -0.006 nan 4.420 nan 0.000 0.271 90 P C 0.173 177.456 177.300 -0.027 0.000 1.220 90 P CA -0.205 62.878 63.100 -0.030 0.000 0.768 90 P CB 0.678 32.332 31.700 -0.077 0.000 0.848 91 D N 1.989 122.383 120.400 -0.010 0.000 2.351 91 D HA -0.110 4.530 4.640 0.001 0.000 0.216 91 D C 1.455 177.772 176.300 0.028 0.000 0.968 91 D CA 1.197 55.203 54.000 0.011 0.000 0.899 91 D CB -0.742 40.064 40.800 0.010 0.000 0.907 91 D HN 0.493 nan 8.370 nan 0.000 0.514 92 G N -1.025 107.777 108.800 0.003 0.000 2.887 92 G HA2 0.425 4.386 3.960 0.001 0.000 0.211 92 G HA3 0.425 4.386 3.960 0.001 0.000 0.211 92 G C 0.938 175.901 174.900 0.106 0.000 1.152 92 G CA 0.252 45.377 45.100 0.040 0.000 0.769 92 G HN 0.714 nan 8.290 nan 0.000 0.541 93 G N -0.367 108.431 108.800 -0.004 0.000 2.642 93 G HA2 -0.059 3.902 3.960 0.001 0.000 0.231 93 G HA3 -0.059 3.902 3.960 0.001 0.000 0.231 93 G C -0.788 173.955 174.900 -0.261 0.000 1.338 93 G CA -0.094 44.885 45.100 -0.202 0.000 0.883 93 G HN 0.668 nan 8.290 nan 0.000 0.570 94 I N -0.847 119.445 120.570 -0.462 0.000 2.656 94 I HA 0.574 4.745 4.170 0.001 0.000 0.292 94 I C 0.094 176.097 176.117 -0.190 0.000 1.144 94 I CA -0.802 60.352 61.300 -0.244 0.000 1.038 94 I CB 2.226 40.121 38.000 -0.175 0.000 1.244 94 I HN 0.535 nan 8.210 nan 0.000 0.420 95 V N 4.734 124.646 119.914 -0.004 0.000 2.513 95 V HA 0.606 4.727 4.120 0.001 0.000 0.299 95 V C -0.301 175.891 176.094 0.162 0.000 1.035 95 V CA -0.563 61.807 62.300 0.117 0.000 0.889 95 V CB 1.829 33.742 31.823 0.150 0.000 0.988 95 V HN 0.741 nan 8.190 nan 0.000 0.440 96 E N 1.853 122.203 120.200 0.250 0.000 2.416 96 E HA 0.754 5.105 4.350 0.001 0.000 0.273 96 E C -1.637 175.247 176.600 0.472 0.000 0.935 96 E CA -0.712 55.891 56.400 0.339 0.000 0.784 96 E CB 3.061 32.962 29.700 0.336 0.000 1.301 96 E HN 0.408 nan 8.360 nan 0.000 0.454 97 V N 1.102 121.208 119.914 0.320 0.000 2.876 97 V HA 0.422 4.542 4.120 0.001 0.000 0.312 97 V C -1.369 174.580 176.094 -0.242 0.000 1.085 97 V CA -0.676 61.581 62.300 -0.071 0.000 0.945 97 V CB 2.001 33.656 31.823 -0.279 0.000 1.017 97 V HN 0.573 nan 8.190 nan 0.000 0.428 98 K N 3.668 123.672 120.400 -0.661 0.000 2.211 98 K HA 0.424 4.744 4.320 0.001 0.000 0.275 98 K C -0.422 175.869 176.600 -0.514 0.000 1.024 98 K CA -0.590 55.165 56.287 -0.887 0.000 0.887 98 K CB 0.819 32.573 32.500 -1.242 0.000 1.084 98 K HN 0.904 nan 8.250 nan 0.000 0.463 99 D N 2.203 122.375 120.400 -0.379 0.000 2.478 99 D HA 0.032 4.672 4.640 0.001 0.000 0.274 99 D C 0.239 176.342 176.300 -0.327 0.000 1.234 99 D CA -0.282 53.547 54.000 -0.285 0.000 1.069 99 D CB 0.431 41.138 40.800 -0.157 0.000 1.113 99 D HN 0.406 nan 8.370 nan 0.000 0.571 100 D N -1.579 118.568 120.400 -0.423 0.000 2.378 100 D HA -0.103 4.538 4.640 0.001 0.000 0.222 100 D C 0.554 176.563 176.300 -0.485 0.000 0.980 100 D CA 0.841 54.551 54.000 -0.484 0.000 0.907 100 D CB -0.192 40.268 40.800 -0.568 0.000 0.899 100 D HN 0.396 nan 8.370 nan 0.000 0.527 101 Y N -0.584 119.651 120.300 -0.109 0.000 2.485 101 Y HA 0.347 4.897 4.550 0.001 0.000 0.260 101 Y C 1.925 177.757 175.900 -0.112 0.000 1.173 101 Y CA -0.180 57.866 58.100 -0.089 0.000 1.252 101 Y CB 0.393 38.813 38.460 -0.068 0.000 1.123 101 Y HN -0.021 nan 8.280 nan 0.000 0.524 102 G N -0.264 108.485 108.800 -0.086 0.000 2.162 102 G HA2 -0.261 3.699 3.960 0.001 0.000 0.260 102 G HA3 -0.261 3.699 3.960 0.001 0.000 0.260 102 G C 0.127 174.903 174.900 -0.206 0.000 0.976 102 G CA 0.132 45.137 45.100 -0.158 0.000 0.655 102 G HN 0.245 nan 8.290 nan 0.000 0.533 103 E N -0.584 119.527 120.200 -0.149 0.000 2.242 103 E HA 0.475 4.825 4.350 0.001 0.000 0.275 103 E C -0.322 176.151 176.600 -0.211 0.000 1.002 103 E CA -0.885 55.457 56.400 -0.096 0.000 0.841 103 E CB 0.576 30.292 29.700 0.027 0.000 1.109 103 E HN 0.275 nan 8.360 nan 0.000 0.394 104 W N 3.046 124.357 121.300 0.018 0.000 2.316 104 W HA 0.262 4.923 4.660 0.001 0.000 0.311 104 W C 0.603 177.128 176.519 0.010 0.000 1.217 104 W CA -0.489 56.863 57.345 0.012 0.000 1.199 104 W CB 0.728 30.207 29.460 0.033 0.000 1.202 104 W HN -0.030 nan 8.180 nan 0.000 0.528 105 R N 2.937 123.558 120.500 0.202 0.000 2.437 105 R HA 0.361 4.701 4.340 0.001 0.000 0.310 105 R C -0.725 175.690 176.300 0.191 0.000 0.955 105 R CA -1.219 54.965 56.100 0.141 0.000 0.851 105 R CB 1.174 31.531 30.300 0.096 0.000 1.161 105 R HN 0.455 nan 8.270 nan 0.000 0.446 106 V N 3.867 123.877 119.914 0.161 0.000 2.529 106 V HA 0.015 4.136 4.120 0.001 0.000 0.292 106 V C 0.586 176.808 176.094 0.214 0.000 1.028 106 V CA 0.415 62.817 62.300 0.171 0.000 1.074 106 V CB 0.834 32.745 31.823 0.147 0.000 0.958 106 V HN 0.589 nan 8.190 nan 0.000 0.481 107 V N 6.217 126.239 119.914 0.180 0.000 3.523 107 V HA 0.400 4.520 4.120 0.001 0.000 0.255 107 V C 0.259 176.395 176.094 0.069 0.000 1.226 107 V CA 0.566 62.959 62.300 0.155 0.000 1.092 107 V CB 0.496 32.408 31.823 0.147 0.000 0.817 107 V HN 0.748 nan 8.190 nan 0.000 0.458 108 L N -0.053 121.188 121.223 0.030 0.000 2.591 108 L HA 0.672 5.013 4.340 0.001 0.000 0.257 108 L C -1.713 175.095 176.870 -0.103 0.000 0.935 108 L CA -0.251 54.558 54.840 -0.052 0.000 0.873 108 L CB 2.269 44.300 42.059 -0.047 0.000 1.397 108 L HN -0.187 nan 8.230 nan 0.000 0.414 109 V N 3.796 123.572 119.914 -0.229 0.000 2.524 109 V HA 0.925 5.046 4.120 0.001 0.000 0.297 109 V C -0.148 175.625 176.094 -0.534 0.000 1.035 109 V CA -0.003 62.085 62.300 -0.353 0.000 0.867 109 V CB 1.339 32.913 31.823 -0.416 0.000 1.004 109 V HN 1.027 nan 8.190 nan 0.000 0.426 110 A N 3.910 126.513 122.820 -0.361 0.000 2.337 110 A HA 1.011 5.331 4.320 0.001 0.000 0.331 110 A C -0.687 176.741 177.584 -0.259 0.000 1.137 110 A CA -0.585 51.271 52.037 -0.302 0.000 0.807 110 A CB 1.984 20.938 19.000 -0.078 0.000 1.250 110 A HN 0.852 nan 8.150 nan 0.000 0.468 111 E N -0.532 119.560 120.200 -0.181 0.000 2.372 111 E HA 0.650 5.000 4.350 0.001 0.000 0.279 111 E C -1.239 175.360 176.600 -0.001 0.000 0.946 111 E CA -0.222 56.130 56.400 -0.080 0.000 0.769 111 E CB 2.070 31.743 29.700 -0.044 0.000 1.230 111 E HN 1.217 nan 8.360 nan 0.000 0.442 112 A N 3.864 126.667 122.820 -0.028 0.000 2.375 112 A HA 0.725 5.046 4.320 0.001 0.000 0.295 112 A C -1.243 176.194 177.584 -0.245 0.000 1.066 112 A CA -0.879 51.118 52.037 -0.067 0.000 0.722 112 A CB 1.055 20.021 19.000 -0.058 0.000 1.206 112 A HN 0.309 nan 8.150 nan 0.000 0.435 113 K N 1.837 122.084 120.400 -0.255 0.000 2.267 113 K HA 0.646 4.967 4.320 0.001 0.000 0.246 113 K C -1.156 175.273 176.600 -0.284 0.000 0.954 113 K CA -0.609 55.506 56.287 -0.287 0.000 0.824 113 K CB 1.574 34.018 32.500 -0.093 0.000 1.167 113 K HN 0.826 nan 8.250 nan 0.000 0.431 114 H N 0.805 120.000 119.070 0.208 0.000 2.717 114 H HA 0.419 4.976 4.556 0.001 0.000 0.366 114 H C -0.912 174.596 175.328 0.299 0.000 1.132 114 H CA -0.585 55.627 56.048 0.274 0.000 1.180 114 H CB 2.520 32.392 29.762 0.185 0.000 1.678 114 H HN 0.470 nan 8.280 nan 0.000 0.537 115 Q N 0.809 120.884 119.800 0.458 0.000 2.443 115 Q HA 0.464 4.805 4.340 0.001 0.000 0.258 115 Q C -1.207 174.806 176.000 0.021 0.000 0.967 115 Q CA -0.358 55.571 55.803 0.210 0.000 0.951 115 Q CB 2.139 30.991 28.738 0.190 0.000 1.459 115 Q HN 1.095 nan 8.270 nan 0.000 0.415 116 G N 3.164 111.965 108.800 0.002 0.000 3.380 116 G HA2 -0.133 3.828 3.960 0.001 0.000 0.685 116 G HA3 -0.133 3.828 3.960 0.001 0.000 0.685 116 G C -0.538 174.365 174.900 0.005 0.000 1.136 116 G CA -0.085 44.992 45.100 -0.039 0.000 1.011 116 G HN 0.621 nan 8.290 nan 0.000 0.471 117 K N 0.955 121.359 120.400 0.005 0.000 2.726 117 K HA 0.306 4.627 4.320 0.001 0.000 0.209 117 K C 0.236 176.837 176.600 0.002 0.000 1.082 117 K CA -0.361 55.932 56.287 0.010 0.000 1.081 117 K CB 0.983 33.493 32.500 0.016 0.000 0.830 117 K HN 0.278 nan 8.250 nan 0.000 0.470 118 D N 1.602 121.999 120.400 -0.005 0.000 2.149 118 D HA -0.053 4.588 4.640 0.001 0.000 0.201 118 D C 1.771 178.070 176.300 -0.002 0.000 0.972 118 D CA 0.988 54.984 54.000 -0.006 0.000 0.835 118 D CB 0.100 40.893 40.800 -0.012 0.000 0.966 118 D HN 0.312 nan 8.370 nan 0.000 0.476 119 I N 1.102 121.672 120.570 0.000 0.000 2.286 119 I HA -0.218 3.953 4.170 0.001 0.000 0.248 119 I C 2.406 178.523 176.117 0.000 0.000 1.115 119 I CA 0.792 62.093 61.300 0.001 0.000 1.392 119 I CB -0.139 37.863 38.000 0.004 0.000 1.065 119 I HN -0.056 nan 8.210 nan 0.000 0.418 120 I N 0.623 121.194 120.570 0.001 0.000 2.353 120 I HA -0.240 3.930 4.170 0.001 0.000 0.248 120 I C 1.974 178.091 176.117 -0.001 0.000 1.119 120 I CA 1.542 62.841 61.300 -0.001 0.000 1.417 120 I CB -0.540 37.460 38.000 0.000 0.000 1.078 120 I HN 0.289 nan 8.210 nan 0.000 0.421 121 N N 1.407 120.107 118.700 -0.000 0.000 2.106 121 N HA -0.127 4.614 4.740 0.001 0.000 0.188 121 N C 1.930 177.439 175.510 -0.001 0.000 1.029 121 N CA 1.356 54.406 53.050 -0.000 0.000 0.848 121 N CB -0.130 38.357 38.487 -0.000 0.000 1.007 121 N HN 0.405 nan 8.380 nan 0.000 0.423 122 I N -1.707 118.862 120.570 -0.001 0.000 3.111 122 I HA 0.050 4.221 4.170 0.001 0.000 0.272 122 I C 1.777 177.893 176.117 -0.001 0.000 1.268 122 I CA 0.671 61.971 61.300 -0.001 0.000 1.467 122 I CB -0.058 37.942 38.000 -0.001 0.000 1.087 122 I HN 0.017 nan 8.210 nan 0.000 0.467 123 R N 1.854 122.353 120.500 -0.002 0.000 2.148 123 R HA 0.090 4.430 4.340 0.001 0.000 0.223 123 R C 0.275 176.573 176.300 -0.003 0.000 1.088 123 R CA 0.642 56.740 56.100 -0.003 0.000 0.985 123 R CB -0.393 29.905 30.300 -0.003 0.000 0.880 123 R HN 0.607 nan 8.270 nan 0.000 0.451 124 N N -1.935 116.764 118.700 -0.002 0.000 2.671 124 N HA 0.270 5.010 4.740 0.001 0.000 0.303 124 N C 0.421 175.930 175.510 -0.001 0.000 1.277 124 N CA -0.421 52.628 53.050 -0.002 0.000 0.933 124 N CB 0.795 39.281 38.487 -0.002 0.000 1.190 124 N HN -0.085 nan 8.380 nan 0.000 0.600 125 G N 0.037 108.837 108.800 -0.001 0.000 3.678 125 G HA2 0.220 4.181 3.960 0.001 0.000 0.287 125 G HA3 0.220 4.181 3.960 0.001 0.000 0.287 125 G C -0.577 174.323 174.900 -0.001 0.000 1.280 125 G CA -0.018 45.082 45.100 -0.001 0.000 1.118 125 G HN 0.227 nan 8.290 nan 0.000 0.563 126 L N 1.254 122.476 121.223 -0.001 0.000 2.290 126 L HA 0.475 4.816 4.340 0.001 0.000 0.284 126 L C -0.716 176.154 176.870 -0.001 0.000 1.078 126 L CA -0.738 54.101 54.840 -0.000 0.000 0.815 126 L CB 0.933 42.992 42.059 0.000 0.000 1.162 126 L HN -0.132 nan 8.230 nan 0.000 0.435 127 L N 6.725 127.947 121.223 -0.001 0.000 2.296 127 L HA 0.527 4.868 4.340 0.001 0.000 0.286 127 L C 0.221 177.091 176.870 -0.001 0.000 1.023 127 L CA -0.486 54.354 54.840 -0.001 0.000 0.812 127 L CB 1.374 43.433 42.059 -0.001 0.000 1.223 127 L HN 0.549 nan 8.230 nan 0.000 0.421 128 V N 0.200 120.113 119.914 -0.001 0.000 3.406 128 V HA 1.082 5.203 4.120 0.001 0.000 0.305 128 V C 0.377 176.470 176.094 -0.001 0.000 1.136 128 V CA -0.147 62.153 62.300 -0.001 0.000 1.011 128 V CB 1.257 33.080 31.823 -0.001 0.000 1.221 128 V HN 1.013 nan 8.190 nan 0.000 0.454 129 G N 0.561 109.361 108.800 -0.001 0.000 2.570 129 G HA2 -0.038 3.923 3.960 0.001 0.000 0.686 129 G HA3 -0.038 3.923 3.960 0.001 0.000 0.686 129 G C 0.094 174.994 174.900 -0.001 0.000 1.257 129 G CA -0.013 45.086 45.100 -0.002 0.000 0.846 129 G HN 1.394 nan 8.290 nan 0.000 0.627 130 K N 0.311 120.710 120.400 -0.001 0.000 2.209 130 K HA -0.070 4.250 4.320 0.001 0.000 0.204 130 K C 1.911 178.511 176.600 -0.001 0.000 1.048 130 K CA 1.755 58.042 56.287 -0.000 0.000 0.940 130 K CB -0.045 32.454 32.500 -0.001 0.000 0.729 130 K HN 0.573 nan 8.250 nan 0.000 0.451 131 R N -0.225 120.274 120.500 -0.001 0.000 2.265 131 R HA 0.099 4.439 4.340 0.001 0.000 0.194 131 R C 0.395 176.695 176.300 -0.001 0.000 0.931 131 R CA 0.496 56.595 56.100 -0.001 0.000 1.032 131 R CB 0.246 30.545 30.300 -0.001 0.000 0.980 131 R HN 0.489 nan 8.270 nan 0.000 0.497 132 G N 2.863 111.663 108.800 -0.001 0.000 2.326 132 G HA2 -0.210 3.750 3.960 0.001 0.000 0.286 132 G HA3 -0.210 3.750 3.960 0.001 0.000 0.286 132 G C -0.240 174.660 174.900 -0.001 0.000 1.096 132 G CA 0.566 45.665 45.100 -0.001 0.000 1.003 132 G HN 0.546 nan 8.290 nan 0.000 0.503 133 D N -1.832 118.567 120.400 -0.002 0.000 2.497 133 D HA 0.083 4.723 4.640 0.001 0.000 0.256 133 D C 0.594 176.893 176.300 -0.002 0.000 1.273 133 D CA -0.014 53.985 54.000 -0.002 0.000 0.812 133 D CB -0.187 40.611 40.800 -0.002 0.000 1.190 133 D HN 0.574 nan 8.370 nan 0.000 0.524 134 Q N 0.733 120.532 119.800 -0.003 0.000 2.235 134 Q HA 0.303 4.643 4.340 0.001 0.000 0.250 134 Q C 0.101 176.099 176.000 -0.004 0.000 0.909 134 Q CA -0.462 55.339 55.803 -0.004 0.000 0.910 134 Q CB 2.040 30.775 28.738 -0.004 0.000 1.223 134 Q HN -0.063 nan 8.270 nan 0.000 0.432 135 D N 1.035 121.432 120.400 -0.004 0.000 2.194 135 D HA 0.035 4.676 4.640 0.001 0.000 0.204 135 D C 0.233 176.530 176.300 -0.005 0.000 0.964 135 D CA 1.056 55.054 54.000 -0.004 0.000 0.846 135 D CB 0.482 41.280 40.800 -0.003 0.000 0.962 135 D HN 0.363 nan 8.370 nan 0.000 0.490 136 L N 0.281 121.500 121.223 -0.007 0.000 2.319 136 L HA 0.427 4.768 4.340 0.001 0.000 0.267 136 L C -0.349 176.515 176.870 -0.010 0.000 1.011 136 L CA -1.036 53.798 54.840 -0.009 0.000 0.818 136 L CB 2.060 44.112 42.059 -0.012 0.000 1.316 136 L HN -0.160 nan 8.230 nan 0.000 0.432 137 M N 2.103 121.696 119.600 -0.012 0.000 2.268 137 M HA 0.582 5.062 4.480 0.001 0.000 0.344 137 M C -0.356 175.934 176.300 -0.017 0.000 1.106 137 M CA -0.377 54.916 55.300 -0.012 0.000 1.010 137 M CB 1.539 34.133 32.600 -0.009 0.000 1.649 137 M HN 0.574 nan 8.290 nan 0.000 0.443 138 A N 4.496 127.307 122.820 -0.014 0.000 2.522 138 A HA 0.555 4.876 4.320 0.001 0.000 0.256 138 A C 0.341 177.913 177.584 -0.020 0.000 1.086 138 A CA 0.076 52.102 52.037 -0.017 0.000 0.763 138 A CB -0.980 18.013 19.000 -0.012 0.000 1.024 138 A HN 1.209 nan 8.150 nan 0.000 0.502 139 A N 3.303 126.105 122.820 -0.031 0.000 2.511 139 A HA 0.497 4.817 4.320 0.001 0.000 0.242 139 A C 1.101 178.671 177.584 -0.023 0.000 1.069 139 A CA 0.409 52.421 52.037 -0.041 0.000 0.763 139 A CB -0.233 18.725 19.000 -0.070 0.000 1.001 139 A HN 1.558 nan 8.150 nan 0.000 0.498 140 G N 0.699 109.490 108.800 -0.014 0.000 2.508 140 G HA2 0.388 4.348 3.960 0.001 0.000 0.278 140 G HA3 0.388 4.348 3.960 0.001 0.000 0.278 140 G C 0.377 175.288 174.900 0.018 0.000 1.389 140 G CA 0.181 45.285 45.100 0.005 0.000 1.050 140 G HN 0.992 nan 8.290 nan 0.000 0.522 141 N N -1.978 116.742 118.700 0.034 0.000 2.184 141 N HA 0.198 4.938 4.740 0.001 0.000 0.234 141 N C 1.202 176.754 175.510 0.071 0.000 1.282 141 N CA 0.496 53.577 53.050 0.051 0.000 0.877 141 N CB 0.308 38.816 38.487 0.035 0.000 1.184 141 N HN 0.430 nan 8.380 nan 0.000 0.510 142 A N 0.633 123.497 122.820 0.073 0.000 2.131 142 A HA -0.021 4.300 4.320 0.001 0.000 0.220 142 A C 1.870 179.519 177.584 0.108 0.000 1.158 142 A CA 0.735 52.820 52.037 0.080 0.000 0.665 142 A CB -0.548 18.496 19.000 0.073 0.000 0.795 142 A HN 0.284 nan 8.150 nan 0.000 0.460 143 I N 0.240 120.900 120.570 0.150 0.000 2.756 143 I HA -0.151 4.020 4.170 0.001 0.000 0.262 143 I C 1.772 177.989 176.117 0.166 0.000 1.225 143 I CA 1.244 62.657 61.300 0.188 0.000 1.472 143 I CB -0.315 37.884 38.000 0.332 0.000 1.094 143 I HN 0.431 nan 8.210 nan 0.000 0.454 144 E N 0.015 120.311 120.200 0.159 0.000 2.268 144 E HA -0.174 4.177 4.350 0.001 0.000 0.195 144 E C 2.057 178.781 176.600 0.206 0.000 0.995 144 E CA 0.437 56.955 56.400 0.197 0.000 0.836 144 E CB -0.129 29.625 29.700 0.090 0.000 0.763 144 E HN 0.513 nan 8.360 nan 0.000 0.491 145 R N 0.464 121.039 120.500 0.125 0.000 2.193 145 R HA -0.066 4.274 4.340 0.001 0.000 0.229 145 R C 2.293 178.646 176.300 0.089 0.000 1.110 145 R CA 0.888 57.043 56.100 0.092 0.000 0.988 145 R CB -0.144 30.195 30.300 0.065 0.000 0.871 145 R HN 0.030 nan 8.270 nan 0.000 0.458 146 S N 0.122 115.866 115.700 0.073 0.000 2.402 146 S HA -0.169 4.301 4.470 0.001 0.000 0.233 146 S C 1.510 176.055 174.600 -0.093 0.000 1.030 146 S CA 1.060 59.247 58.200 -0.021 0.000 1.003 146 S CB -0.382 62.764 63.200 -0.090 0.000 0.813 146 S HN 0.488 nan 8.310 nan 0.000 0.477 147 H N 0.799 119.839 119.070 -0.050 0.000 2.456 147 H HA 0.001 4.557 4.556 0.001 0.000 0.296 147 H C 2.308 177.593 175.328 -0.072 0.000 1.079 147 H CA 1.092 57.092 56.048 -0.080 0.000 1.322 147 H CB -0.043 29.679 29.762 -0.067 0.000 1.388 147 H HN 0.381 nan 8.280 nan 0.000 0.538 148 K N 1.029 121.470 120.400 0.069 0.000 1.985 148 K HA -0.146 4.174 4.320 0.001 0.000 0.210 148 K C 1.721 178.330 176.600 0.015 0.000 1.047 148 K CA 1.252 57.561 56.287 0.037 0.000 0.932 148 K CB 0.133 32.656 32.500 0.038 0.000 0.716 148 K HN 0.153 nan 8.250 nan 0.000 0.439 149 N N 1.123 119.832 118.700 0.015 0.000 2.223 149 N HA -0.120 4.621 4.740 0.001 0.000 0.185 149 N C 1.846 177.346 175.510 -0.016 0.000 1.016 149 N CA 1.005 54.085 53.050 0.049 0.000 0.863 149 N CB -0.195 38.373 38.487 0.135 0.000 0.983 149 N HN 0.287 nan 8.380 nan 0.000 0.429 150 I N -0.329 120.102 120.570 -0.232 0.000 2.315 150 I HA -0.203 3.968 4.170 0.001 0.000 0.248 150 I C 2.300 178.378 176.117 -0.065 0.000 1.117 150 I CA 0.823 61.885 61.300 -0.398 0.000 1.404 150 I CB -0.193 37.520 38.000 -0.479 0.000 1.071 150 I HN 0.086 nan 8.210 nan 0.000 0.419 151 S N 0.113 115.786 115.700 -0.044 0.000 2.387 151 S HA -0.132 4.339 4.470 0.001 0.000 0.226 151 S C 1.945 176.559 174.600 0.024 0.000 1.026 151 S CA 1.022 59.210 58.200 -0.019 0.000 0.972 151 S CB -0.088 63.107 63.200 -0.008 0.000 0.814 151 S HN 0.331 nan 8.310 nan 0.000 0.477 152 E N 1.092 121.321 120.200 0.049 0.000 2.047 152 E HA -0.068 4.282 4.350 0.001 0.000 0.191 152 E C 2.079 178.765 176.600 0.143 0.000 0.987 152 E CA 0.916 57.357 56.400 0.069 0.000 0.799 152 E CB -0.306 29.419 29.700 0.043 0.000 0.752 152 E HN 0.470 nan 8.360 nan 0.000 0.449 153 I N 1.113 121.814 120.570 0.217 0.000 2.394 153 I HA -0.164 4.006 4.170 0.001 0.000 0.251 153 I C 2.403 178.775 176.117 0.426 0.000 1.136 153 I CA 0.783 62.309 61.300 0.378 0.000 1.425 153 I CB -1.257 37.031 38.000 0.479 0.000 1.079 153 I HN -0.063 nan 8.210 nan 0.000 0.425 154 A N 1.016 123.993 122.820 0.261 0.000 1.930 154 A HA -0.188 4.133 4.320 0.001 0.000 0.217 154 A C 2.042 179.619 177.584 -0.011 0.000 1.175 154 A CA 1.608 53.598 52.037 -0.078 0.000 0.627 154 A CB -0.556 18.224 19.000 -0.368 0.000 0.815 154 A HN 0.384 nan 8.150 nan 0.000 0.443 155 N N -1.149 117.589 118.700 0.064 0.000 2.270 155 N HA -0.058 4.683 4.740 0.001 0.000 0.181 155 N C 1.251 176.855 175.510 0.157 0.000 1.016 155 N CA 0.983 54.078 53.050 0.075 0.000 0.870 155 N CB -0.497 38.034 38.487 0.073 0.000 0.979 155 N HN 0.478 nan 8.380 nan 0.000 0.431 156 F N 0.879 120.850 119.950 0.035 0.000 2.259 156 F HA 0.135 4.663 4.527 0.001 0.000 0.298 156 F C 1.304 177.130 175.800 0.043 0.000 1.088 156 F CA 0.961 58.987 58.000 0.043 0.000 1.358 156 F CB 0.008 39.044 39.000 0.060 0.000 1.040 156 F HN -0.066 nan 8.300 nan 0.000 0.505 157 M N -0.321 119.306 119.600 0.045 0.000 2.673 157 M HA 0.112 4.593 4.480 0.001 0.000 0.334 157 M C 1.129 177.395 176.300 -0.057 0.000 1.211 157 M CA -0.294 54.962 55.300 -0.072 0.000 0.962 157 M CB 0.436 33.047 32.600 0.020 0.000 1.343 157 M HN 0.037 nan 8.290 nan 0.000 0.511 158 L N 0.734 121.931 121.223 -0.042 0.000 2.265 158 L HA -0.113 4.228 4.340 0.001 0.000 0.215 158 L C 2.335 179.188 176.870 -0.029 0.000 1.117 158 L CA 1.928 56.741 54.840 -0.044 0.000 0.782 158 L CB -0.219 41.826 42.059 -0.024 0.000 0.914 158 L HN 0.421 nan 8.230 nan 0.000 0.441 159 S N -2.684 112.996 115.700 -0.034 0.000 2.524 159 S HA 0.123 4.594 4.470 0.001 0.000 0.216 159 S C 0.752 175.359 174.600 0.012 0.000 0.987 159 S CA -0.434 57.758 58.200 -0.012 0.000 0.909 159 S CB -0.238 62.945 63.200 -0.028 0.000 0.781 159 S HN 0.315 nan 8.310 nan 0.000 0.521 160 E N 1.574 121.770 120.200 -0.006 0.000 2.345 160 E HA 0.364 4.714 4.350 0.001 0.000 0.259 160 E C 0.006 176.664 176.600 0.098 0.000 1.117 160 E CA -0.225 56.199 56.400 0.040 0.000 0.913 160 E CB 1.108 30.758 29.700 -0.083 0.000 1.057 160 E HN 0.196 nan 8.360 nan 0.000 0.432 161 S N 0.101 115.930 115.700 0.216 0.000 2.540 161 S HA 0.016 4.487 4.470 0.001 0.000 0.218 161 S C 0.150 174.902 174.600 0.254 0.000 0.977 161 S CA -0.173 58.170 58.200 0.237 0.000 0.918 161 S CB -0.020 63.330 63.200 0.250 0.000 0.806 161 S HN 0.430 nan 8.310 nan 0.000 0.496 162 H N -1.210 117.916 119.070 0.093 0.000 2.865 162 H HA 0.610 5.166 4.556 0.001 0.000 0.372 162 H C -1.809 173.646 175.328 0.211 0.000 1.173 162 H CA -1.362 54.754 56.048 0.113 0.000 1.147 162 H CB 1.021 30.828 29.762 0.075 0.000 1.805 162 H HN 0.053 nan 8.280 nan 0.000 0.553 163 F N 3.717 123.648 119.950 -0.031 0.000 2.959 163 F HA 0.324 4.851 4.527 0.001 0.000 0.379 163 F C -2.597 173.230 175.800 0.044 0.000 1.215 163 F CA -2.744 55.225 58.000 -0.051 0.000 1.190 163 F CB 1.877 40.868 39.000 -0.014 0.000 1.574 163 F HN 0.292 nan 8.300 nan 0.000 0.575 164 P HA 0.009 nan 4.420 nan 0.000 0.226 164 P C -0.958 176.149 177.300 -0.322 0.000 1.758 164 P CA 0.175 63.180 63.100 -0.158 0.000 0.896 164 P CB -0.645 31.043 31.700 -0.019 0.000 1.784 165 Y N 1.320 121.209 120.300 -0.686 0.000 2.383 165 Y HA 0.279 4.830 4.550 0.001 0.000 0.344 165 Y C -0.184 175.497 175.900 -0.364 0.000 0.986 165 Y CA -0.470 57.267 58.100 -0.605 0.000 1.175 165 Y CB 0.929 38.824 38.460 -0.941 0.000 1.152 165 Y HN -0.161 nan 8.280 nan 0.000 0.511 166 V N 7.739 127.425 119.914 -0.379 0.000 2.448 166 V HA 0.386 4.506 4.120 0.001 0.000 0.295 166 V C -0.953 174.914 176.094 -0.379 0.000 1.025 166 V CA -0.945 61.148 62.300 -0.345 0.000 0.859 166 V CB 1.404 32.941 31.823 -0.477 0.000 0.988 166 V HN 0.577 nan 8.190 nan 0.000 0.431 167 L N 5.449 126.492 121.223 -0.300 0.000 2.356 167 L HA 0.718 5.059 4.340 0.001 0.000 0.277 167 L C -1.242 175.402 176.870 -0.377 0.000 0.996 167 L CA -0.105 54.605 54.840 -0.217 0.000 0.822 167 L CB 1.303 43.340 42.059 -0.037 0.000 1.256 167 L HN 0.462 nan 8.230 nan 0.000 0.413 168 F N 5.760 125.603 119.950 -0.178 0.000 2.427 168 F HA 0.549 5.076 4.527 0.001 0.000 0.346 168 F C -0.360 175.388 175.800 -0.087 0.000 1.120 168 F CA -0.646 57.204 58.000 -0.249 0.000 1.033 168 F CB 1.373 39.974 39.000 -0.664 0.000 1.126 168 F HN 0.164 nan 8.300 nan 0.000 0.462 169 L N 2.645 124.029 121.223 0.268 0.000 2.331 169 L HA 0.595 4.935 4.340 0.001 0.000 0.275 169 L C -0.316 176.821 176.870 0.445 0.000 1.022 169 L CA -0.696 54.164 54.840 0.034 0.000 0.812 169 L CB 1.548 43.297 42.059 -0.515 0.000 1.257 169 L HN 0.680 nan 8.230 nan 0.000 0.435 170 E N 0.182 120.663 120.200 0.469 0.000 2.363 170 E HA 0.598 4.949 4.350 0.001 0.000 0.281 170 E C -0.819 176.141 176.600 0.600 0.000 0.953 170 E CA -0.365 56.372 56.400 0.561 0.000 0.778 170 E CB 2.611 32.681 29.700 0.616 0.000 1.220 170 E HN 0.804 nan 8.360 nan 0.000 0.431 171 G N 0.824 109.856 108.800 0.387 0.000 2.353 171 G HA2 -0.091 3.870 3.960 0.001 0.000 0.424 171 G HA3 -0.091 3.870 3.960 0.001 0.000 0.424 171 G C 0.220 175.186 174.900 0.110 0.000 1.320 171 G CA -0.083 45.155 45.100 0.230 0.000 0.995 171 G HN 0.727 nan 8.290 nan 0.000 0.580 172 S N -1.356 114.349 115.700 0.008 0.000 2.562 172 S HA 0.050 4.521 4.470 0.001 0.000 0.221 172 S C 1.148 175.678 174.600 -0.116 0.000 0.975 172 S CA 1.164 59.348 58.200 -0.027 0.000 0.918 172 S CB -0.204 62.983 63.200 -0.022 0.000 0.772 172 S HN 0.588 nan 8.310 nan 0.000 0.531 173 N N 0.032 118.540 118.700 -0.320 0.000 2.322 173 N HA 0.238 4.979 4.740 0.001 0.000 0.194 173 N C -1.003 174.055 175.510 -0.754 0.000 1.126 173 N CA 0.093 52.800 53.050 -0.572 0.000 0.845 173 N CB 0.214 38.238 38.487 -0.772 0.000 0.976 173 N HN 0.385 nan 8.380 nan 0.000 0.475 174 F N 1.045 121.055 119.950 0.099 0.000 2.688 174 F HA 0.365 4.893 4.527 0.001 0.000 0.376 174 F C -0.374 175.486 175.800 0.100 0.000 1.428 174 F CA -0.643 57.423 58.000 0.110 0.000 1.156 174 F CB 0.069 39.151 39.000 0.136 0.000 1.141 174 F HN -0.187 nan 8.300 nan 0.000 0.521 175 L N 0.771 122.111 121.223 0.195 0.000 2.371 175 L HA 0.397 4.737 4.340 0.001 0.000 0.272 175 L C 1.294 178.271 176.870 0.179 0.000 1.124 175 L CA -0.071 54.865 54.840 0.161 0.000 0.816 175 L CB 1.330 43.477 42.059 0.147 0.000 1.129 175 L HN 0.389 nan 8.230 nan 0.000 0.448 176 T N -2.381 112.187 114.554 0.022 0.000 3.043 176 T HA 0.237 4.587 4.350 0.001 0.000 0.272 176 T C 0.039 174.356 174.700 -0.640 0.000 0.990 176 T CA -0.369 61.619 62.100 -0.187 0.000 0.897 176 T CB 0.031 68.836 68.868 -0.105 0.000 1.111 176 T HN 0.731 nan 8.240 nan 0.000 0.529 177 E N 0.456 120.429 120.200 -0.377 0.000 2.412 177 E HA 0.505 4.855 4.350 0.001 0.000 0.279 177 E C -1.780 174.809 176.600 -0.017 0.000 0.984 177 E CA -1.204 54.996 56.400 -0.333 0.000 0.788 177 E CB 0.578 30.160 29.700 -0.196 0.000 1.277 177 E HN -0.125 nan 8.360 nan 0.000 0.455 178 N N 0.990 119.734 118.700 0.072 0.000 2.518 178 N HA 0.394 5.135 4.740 0.001 0.000 0.266 178 N C -0.424 175.115 175.510 0.049 0.000 1.196 178 N CA -0.060 53.058 53.050 0.113 0.000 0.947 178 N CB 0.517 39.076 38.487 0.120 0.000 1.098 178 N HN 0.545 nan 8.380 nan 0.000 0.450 179 I N -2.813 117.785 120.570 0.046 0.000 2.865 179 I HA 0.613 4.784 4.170 0.001 0.000 0.302 179 I C -0.929 175.201 176.117 0.021 0.000 1.140 179 I CA -0.845 60.469 61.300 0.024 0.000 1.021 179 I CB 2.403 40.413 38.000 0.017 0.000 1.233 179 I HN 0.102 nan 8.210 nan 0.000 0.427 180 S N 5.724 121.431 115.700 0.012 0.000 2.552 180 S HA 0.640 5.110 4.470 0.001 0.000 0.314 180 S C -0.514 174.089 174.600 0.005 0.000 1.099 180 S CA -0.519 57.687 58.200 0.010 0.000 1.070 180 S CB 1.182 64.387 63.200 0.008 0.000 0.998 180 S HN 0.381 nan 8.310 nan 0.000 0.474 181 I N 3.195 123.767 120.570 0.005 0.000 2.362 181 I HA 0.308 4.478 4.170 0.001 0.000 0.289 181 I C 0.293 176.411 176.117 0.001 0.000 0.994 181 I CA -0.452 60.849 61.300 0.002 0.000 1.158 181 I CB 1.044 39.045 38.000 0.002 0.000 1.315 181 I HN 0.426 nan 8.210 nan 0.000 0.451 182 T N 6.926 121.480 114.554 -0.000 0.000 2.771 182 T HA 0.403 4.753 4.350 0.001 0.000 0.291 182 T C 0.598 175.297 174.700 -0.001 0.000 0.954 182 T CA -0.657 61.443 62.100 -0.001 0.000 1.045 182 T CB 0.850 69.717 68.868 -0.001 0.000 0.917 182 T HN 0.576 nan 8.240 nan 0.000 0.484 183 R N 3.093 123.592 120.500 -0.001 0.000 2.546 183 R HA 0.391 4.731 4.340 0.001 0.000 0.266 183 R C -2.277 174.022 176.300 -0.002 0.000 1.086 183 R CA -1.803 54.296 56.100 -0.001 0.000 1.160 183 R CB -0.365 29.934 30.300 -0.001 0.000 1.138 183 R HN 0.193 nan 8.270 nan 0.000 0.567 184 P HA -0.090 nan 4.420 nan 0.000 0.225 184 P C -0.276 177.023 177.300 -0.002 0.000 1.148 184 P CA 1.196 64.295 63.100 -0.002 0.000 0.779 184 P CB 0.096 31.795 31.700 -0.002 0.000 0.780 185 D N -1.972 118.427 120.400 -0.001 0.000 2.234 185 D HA 0.074 4.715 4.640 0.001 0.000 0.205 185 D C 1.746 178.045 176.300 -0.001 0.000 0.962 185 D CA 1.534 55.533 54.000 -0.001 0.000 0.855 185 D CB -0.386 40.414 40.800 -0.001 0.000 0.951 185 D HN 0.164 nan 8.370 nan 0.000 0.500 186 G N 0.219 109.018 108.800 -0.001 0.000 2.278 186 G HA2 -0.282 3.679 3.960 0.001 0.000 0.210 186 G HA3 -0.282 3.679 3.960 0.001 0.000 0.210 186 G C 0.482 175.382 174.900 -0.001 0.000 1.000 186 G CA -0.136 44.964 45.100 -0.001 0.000 0.635 186 G HN 0.366 nan 8.290 nan 0.000 0.495 187 R N 1.218 121.718 120.500 -0.000 0.000 2.449 187 R HA 0.432 4.772 4.340 0.001 0.000 0.296 187 R C 0.675 176.975 176.300 0.000 0.000 1.047 187 R CA 0.348 56.448 56.100 -0.000 0.000 1.018 187 R CB 0.578 30.878 30.300 -0.000 0.000 0.962 187 R HN 0.674 nan 8.270 nan 0.000 0.428 188 V N 3.413 123.328 119.914 0.001 0.000 2.368 188 V HA 0.302 4.423 4.120 0.001 0.000 0.266 188 V C 0.030 176.126 176.094 0.003 0.000 1.045 188 V CA -0.860 61.441 62.300 0.002 0.000 0.899 188 V CB 1.292 33.116 31.823 0.002 0.000 1.006 188 V HN 0.424 nan 8.190 nan 0.000 0.470 189 V N 6.160 126.075 119.914 0.002 0.000 2.427 189 V HA 0.286 4.407 4.120 0.001 0.000 0.268 189 V C 0.347 176.445 176.094 0.006 0.000 1.046 189 V CA -0.265 62.037 62.300 0.003 0.000 0.970 189 V CB 0.336 32.160 31.823 0.002 0.000 1.001 189 V HN 0.931 nan 8.190 nan 0.000 0.476 190 N N 6.159 124.863 118.700 0.007 0.000 2.426 190 N HA 0.454 5.195 4.740 0.001 0.000 0.257 190 N C -0.798 174.720 175.510 0.014 0.000 1.002 190 N CA -0.322 52.736 53.050 0.012 0.000 0.942 190 N CB 2.099 40.594 38.487 0.013 0.000 1.112 190 N HN 0.513 nan 8.380 nan 0.000 0.499 191 L N 1.812 123.048 121.223 0.022 0.000 2.295 191 L HA 0.390 4.731 4.340 0.001 0.000 0.285 191 L C 0.477 177.376 176.870 0.048 0.000 1.035 191 L CA -0.586 54.270 54.840 0.026 0.000 0.806 191 L CB 1.259 43.333 42.059 0.026 0.000 1.214 191 L HN 0.267 nan 8.230 nan 0.000 0.426 192 E N 1.793 122.015 120.200 0.037 0.000 2.156 192 E HA 0.087 4.438 4.350 0.001 0.000 0.279 192 E C -0.119 176.507 176.600 0.042 0.000 0.965 192 E CA -0.481 55.948 56.400 0.048 0.000 0.789 192 E CB 1.408 31.099 29.700 -0.014 0.000 1.098 192 E HN 0.556 nan 8.360 nan 0.000 0.397 193 Y N 3.889 124.194 120.300 0.008 0.000 2.256 193 Y HA -0.225 4.326 4.550 0.001 0.000 0.288 193 Y C 1.446 177.355 175.900 0.015 0.000 1.155 193 Y CA 1.596 59.705 58.100 0.014 0.000 1.203 193 Y CB -0.310 38.163 38.460 0.023 0.000 0.980 193 Y HN 0.428 nan 8.280 nan 0.000 0.530 194 N N 0.585 118.801 118.700 -0.808 0.000 2.461 194 N HA -0.050 4.691 4.740 0.001 0.000 0.188 194 N C 0.150 175.508 175.510 -0.254 0.000 1.134 194 N CA 0.668 53.350 53.050 -0.613 0.000 0.878 194 N CB -0.362 37.695 38.487 -0.717 0.000 0.972 194 N HN 0.289 nan 8.380 nan 0.000 0.456 195 S N -0.251 115.349 115.700 -0.166 0.000 2.455 195 S HA 0.380 4.851 4.470 0.001 0.000 0.278 195 S C 1.317 175.880 174.600 -0.063 0.000 1.216 195 S CA -0.448 57.697 58.200 -0.092 0.000 1.055 195 S CB 0.149 63.312 63.200 -0.061 0.000 0.939 195 S HN 0.433 nan 8.310 nan 0.000 0.494 196 G N 5.044 113.812 108.800 -0.053 0.000 2.708 196 G HA2 -0.028 3.932 3.960 0.001 0.000 0.210 196 G HA3 -0.028 3.932 3.960 0.001 0.000 0.210 196 G C 1.102 175.984 174.900 -0.030 0.000 1.141 196 G CA 0.104 45.183 45.100 -0.035 0.000 0.788 196 G HN 0.766 nan 8.290 nan 0.000 0.531 197 I N -0.672 119.878 120.570 -0.033 0.000 2.617 197 I HA 0.069 4.240 4.170 0.001 0.000 0.256 197 I C 2.060 178.156 176.117 -0.035 0.000 1.167 197 I CA 0.857 62.139 61.300 -0.029 0.000 1.469 197 I CB -0.109 37.875 38.000 -0.026 0.000 1.098 197 I HN 0.137 nan 8.210 nan 0.000 0.436 198 L N -0.761 120.437 121.223 -0.041 0.000 2.663 198 L HA 0.236 4.577 4.340 0.001 0.000 0.218 198 L C 1.093 177.914 176.870 -0.082 0.000 1.043 198 L CA 0.420 55.224 54.840 -0.060 0.000 0.876 198 L CB -0.326 41.703 42.059 -0.049 0.000 1.263 198 L HN 0.100 nan 8.230 nan 0.000 0.486 199 N N 1.445 120.118 118.700 -0.045 0.000 2.434 199 N HA -0.045 4.695 4.740 0.001 0.000 0.268 199 N C 0.133 175.640 175.510 -0.005 0.000 1.256 199 N CA 0.253 53.292 53.050 -0.017 0.000 0.914 199 N CB 0.586 39.089 38.487 0.027 0.000 1.088 199 N HN 0.091 nan 8.380 nan 0.000 0.478 200 R N 3.369 123.864 120.500 -0.008 0.000 2.543 200 R HA 0.092 4.432 4.340 0.001 0.000 0.323 200 R C 1.119 177.573 176.300 0.258 0.000 1.002 200 R CA -0.499 55.650 56.100 0.081 0.000 1.106 200 R CB -0.186 30.127 30.300 0.021 0.000 1.280 200 R HN 0.473 nan 8.270 nan 0.000 0.549 201 L N 1.504 122.899 121.223 0.287 0.000 2.187 201 L HA -0.134 4.207 4.340 0.001 0.000 0.213 201 L C 1.284 178.264 176.870 0.183 0.000 1.100 201 L CA 1.818 56.842 54.840 0.306 0.000 0.765 201 L CB -0.250 41.971 42.059 0.269 0.000 0.904 201 L HN 0.058 nan 8.230 nan 0.000 0.437 202 D N -1.037 119.446 120.400 0.139 0.000 2.317 202 D HA -0.064 4.577 4.640 0.001 0.000 0.211 202 D C 1.687 178.047 176.300 0.099 0.000 0.966 202 D CA 0.291 54.349 54.000 0.097 0.000 0.876 202 D CB 0.117 40.957 40.800 0.067 0.000 0.927 202 D HN 0.258 nan 8.370 nan 0.000 0.519 203 R N 0.229 120.807 120.500 0.131 0.000 2.323 203 R HA 0.118 4.459 4.340 0.001 0.000 0.198 203 R C 1.593 178.031 176.300 0.231 0.000 0.988 203 R CA 0.092 56.278 56.100 0.143 0.000 1.041 203 R CB 0.009 30.399 30.300 0.151 0.000 0.926 203 R HN 0.305 nan 8.270 nan 0.000 0.476 204 L N -0.793 120.537 121.223 0.178 0.000 2.803 204 L HA 0.045 4.385 4.340 0.001 0.000 0.246 204 L C 1.799 178.703 176.870 0.057 0.000 1.100 204 L CA 0.380 55.291 54.840 0.118 0.000 0.919 204 L CB 0.165 42.233 42.059 0.015 0.000 1.285 204 L HN 0.065 nan 8.230 nan 0.000 0.522 205 T N -1.643 112.948 114.554 0.060 0.000 2.869 205 T HA -0.194 4.157 4.350 0.001 0.000 0.270 205 T C 1.805 176.499 174.700 -0.009 0.000 1.082 205 T CA 1.147 63.261 62.100 0.024 0.000 1.123 205 T CB -0.282 68.608 68.868 0.036 0.000 0.856 205 T HN 0.283 nan 8.240 nan 0.000 0.499 206 A N 1.521 124.352 122.820 0.017 0.000 2.015 206 A HA 0.436 4.757 4.320 0.001 0.000 0.219 206 A C 2.758 180.228 177.584 -0.191 0.000 1.163 206 A CA 1.342 53.341 52.037 -0.063 0.000 0.646 206 A CB -1.151 17.834 19.000 -0.025 0.000 0.806 206 A HN 0.718 nan 8.150 nan 0.000 0.448 207 A N 1.024 123.786 122.820 -0.097 0.000 2.019 207 A HA -0.164 4.157 4.320 0.001 0.000 0.219 207 A C 1.407 178.847 177.584 -0.241 0.000 1.164 207 A CA 1.436 53.352 52.037 -0.202 0.000 0.644 207 A CB -0.727 18.121 19.000 -0.254 0.000 0.805 207 A HN 0.906 nan 8.150 nan 0.000 0.449 208 N N -3.889 114.705 118.700 -0.178 0.000 2.365 208 N HA 0.253 4.994 4.740 0.001 0.000 0.257 208 N C -0.650 174.921 175.510 0.102 0.000 1.287 208 N CA -0.420 52.616 53.050 -0.024 0.000 0.882 208 N CB 0.085 38.591 38.487 0.031 0.000 1.250 208 N HN 0.192 nan 8.380 nan 0.000 0.507 209 Y N 0.561 120.860 120.300 -0.001 0.000 3.721 209 Y HA -0.252 4.298 4.550 0.001 0.000 0.218 209 Y C 1.581 177.482 175.900 0.001 0.000 1.188 209 Y CA 0.888 58.985 58.100 -0.005 0.000 1.607 209 Y CB -2.109 36.340 38.460 -0.018 0.000 1.496 209 Y HN 0.513 nan 8.280 nan 0.000 0.626 210 G N -1.295 107.554 108.800 0.081 0.000 2.155 210 G HA2 -0.369 3.591 3.960 0.001 0.000 0.257 210 G HA3 -0.369 3.591 3.960 0.001 0.000 0.257 210 G C 0.370 175.308 174.900 0.063 0.000 0.983 210 G CA 0.373 45.511 45.100 0.064 0.000 0.676 210 G HN 0.485 nan 8.290 nan 0.000 0.528 211 M N 0.337 119.983 119.600 0.076 0.000 2.157 211 M HA 0.317 4.798 4.480 0.001 0.000 0.304 211 M C -1.711 174.602 176.300 0.021 0.000 1.171 211 M CA -1.481 53.851 55.300 0.054 0.000 1.157 211 M CB -0.061 32.580 32.600 0.069 0.000 1.403 211 M HN -0.106 nan 8.290 nan 0.000 0.473 212 P HA 0.025 nan 4.420 nan 0.000 0.264 212 P C -0.800 176.464 177.300 -0.061 0.000 1.183 212 P CA 0.116 63.206 63.100 -0.018 0.000 0.763 212 P CB 0.021 31.712 31.700 -0.016 0.000 0.807 213 I N -1.172 119.354 120.570 -0.074 0.000 3.156 213 I HA 0.335 4.506 4.170 0.001 0.000 0.306 213 I C 0.302 176.269 176.117 -0.249 0.000 1.048 213 I CA -0.784 60.430 61.300 -0.142 0.000 1.207 213 I CB 0.254 38.209 38.000 -0.076 0.000 1.456 213 I HN 0.214 nan 8.210 nan 0.000 0.616 214 N N 0.769 119.174 118.700 -0.492 0.000 2.725 214 N HA -0.176 4.565 4.740 0.001 0.000 0.249 214 N C -0.891 174.210 175.510 -0.681 0.000 1.103 214 N CA 1.112 53.716 53.050 -0.744 0.000 0.707 214 N CB -1.443 36.952 38.487 -0.154 0.000 1.043 214 N HN 0.740 nan 8.380 nan 0.000 0.553 215 S N -0.248 115.056 115.700 -0.660 0.000 2.599 215 S HA 0.400 4.871 4.470 0.001 0.000 0.287 215 S C -0.096 174.466 174.600 -0.063 0.000 1.105 215 S CA -0.891 57.181 58.200 -0.212 0.000 0.899 215 S CB 2.323 65.463 63.200 -0.099 0.000 1.100 215 S HN 0.275 nan 8.310 nan 0.000 0.482 216 N N 1.589 120.347 118.700 0.096 0.000 2.439 216 N HA 0.204 4.945 4.740 0.001 0.000 0.243 216 N C -0.941 174.613 175.510 0.073 0.000 1.088 216 N CA -0.327 52.799 53.050 0.127 0.000 0.940 216 N CB -0.020 38.538 38.487 0.119 0.000 1.180 216 N HN 0.360 nan 8.380 nan 0.000 0.505 217 L N 3.774 125.040 121.223 0.071 0.000 2.984 217 L HA 0.244 4.584 4.340 0.001 0.000 0.246 217 L C 1.738 178.671 176.870 0.104 0.000 1.268 217 L CA -0.070 54.815 54.840 0.076 0.000 1.054 217 L CB -0.713 41.392 42.059 0.077 0.000 1.393 217 L HN 0.618 nan 8.230 nan 0.000 0.532 218 C N -0.167 119.190 119.300 0.095 0.000 2.429 218 C HA -0.034 4.426 4.460 0.001 0.000 0.277 218 C C 1.575 176.655 174.990 0.149 0.000 1.262 218 C CA 0.147 59.236 59.018 0.119 0.000 1.733 218 C CB -0.465 27.329 27.740 0.090 0.000 2.010 218 C HN 0.370 nan 8.230 nan 0.000 0.483 219 I N 2.765 123.401 120.570 0.110 0.000 2.436 219 I HA 0.074 4.244 4.170 0.001 0.000 0.289 219 I C 0.133 176.290 176.117 0.068 0.000 1.083 219 I CA 0.351 61.715 61.300 0.105 0.000 1.372 219 I CB -0.126 37.924 38.000 0.083 0.000 1.408 219 I HN 0.388 nan 8.210 nan 0.000 0.516 220 N N 7.086 125.810 118.700 0.040 0.000 2.458 220 N HA 0.060 4.800 4.740 0.001 0.000 0.258 220 N C -0.293 175.084 175.510 -0.220 0.000 1.219 220 N CA -0.202 52.773 53.050 -0.126 0.000 0.902 220 N CB 0.848 39.183 38.487 -0.253 0.000 1.076 220 N HN 0.450 nan 8.380 nan 0.000 0.455 221 K N 1.854 122.080 120.400 -0.290 0.000 2.118 221 K HA 0.322 4.643 4.320 0.001 0.000 0.267 221 K C -0.884 175.451 176.600 -0.443 0.000 0.991 221 K CA -0.235 55.916 56.287 -0.227 0.000 0.916 221 K CB 0.950 33.351 32.500 -0.164 0.000 1.041 221 K HN 0.393 nan 8.250 nan 0.000 0.455 222 F N 1.919 121.837 119.950 -0.054 0.000 2.443 222 F HA 0.124 4.651 4.527 0.001 0.000 0.369 222 F C 0.543 176.312 175.800 -0.052 0.000 1.090 222 F CA -0.909 57.059 58.000 -0.053 0.000 1.129 222 F CB 0.907 39.887 39.000 -0.033 0.000 1.367 222 F HN 0.176 nan 8.300 nan 0.000 0.465 223 V N 1.202 121.138 119.914 0.036 0.000 3.561 223 V HA 0.734 4.854 4.120 0.001 0.000 0.290 223 V C -0.644 175.481 176.094 0.051 0.000 1.052 223 V CA -0.724 61.589 62.300 0.021 0.000 0.973 223 V CB 1.878 33.674 31.823 -0.044 0.000 1.243 223 V HN 0.816 nan 8.190 nan 0.000 0.432 224 N N -2.849 115.880 118.700 0.048 0.000 2.846 224 N HA 0.257 4.998 4.740 0.001 0.000 0.248 224 N C -0.328 175.240 175.510 0.097 0.000 1.097 224 N CA -0.531 52.558 53.050 0.065 0.000 1.013 224 N CB 1.018 39.534 38.487 0.048 0.000 1.686 224 N HN 0.831 nan 8.380 nan 0.000 0.520 225 H N 1.442 120.511 119.070 -0.001 0.000 2.268 225 H HA 0.374 4.931 4.556 0.001 0.000 0.313 225 H C -0.378 174.950 175.328 -0.000 0.000 1.056 225 H CA 1.395 57.442 56.048 -0.002 0.000 1.369 225 H CB 0.566 30.327 29.762 -0.001 0.000 1.422 225 H HN 0.400 nan 8.280 nan 0.000 0.520 226 K N 1.480 121.841 120.400 -0.064 0.000 2.701 226 K HA 0.144 4.464 4.320 0.001 0.000 0.212 226 K C -1.233 175.350 176.600 -0.029 0.000 1.035 226 K CA -0.149 56.066 56.287 -0.121 0.000 1.048 226 K CB 0.744 33.138 32.500 -0.177 0.000 1.234 226 K HN 0.569 nan 8.250 nan 0.000 0.540 227 D N 1.771 122.159 120.400 -0.019 0.000 3.082 227 D HA -0.210 4.431 4.640 0.001 0.000 0.234 227 D C 0.351 176.658 176.300 0.012 0.000 1.159 227 D CA 1.290 55.287 54.000 -0.005 0.000 0.875 227 D CB -0.088 40.705 40.800 -0.013 0.000 0.946 227 D HN 0.663 nan 8.370 nan 0.000 0.411 228 K N 0.366 120.781 120.400 0.026 0.000 2.868 228 K HA 0.211 4.532 4.320 0.001 0.000 0.197 228 K C -0.518 176.105 176.600 0.038 0.000 1.543 228 K CA 0.289 56.597 56.287 0.035 0.000 1.212 228 K CB 0.940 33.474 32.500 0.056 0.000 1.840 228 K HN 0.402 nan 8.250 nan 0.000 0.571 229 S N 0.259 115.989 115.700 0.050 0.000 2.935 229 S HA -0.087 4.383 4.470 0.001 0.000 0.851 229 S C -0.758 173.893 174.600 0.086 0.000 0.902 229 S CA 0.388 58.632 58.200 0.074 0.000 1.428 229 S CB -0.870 62.365 63.200 0.058 0.000 1.024 229 S HN 0.291 nan 8.310 nan 0.000 0.334 230 I N 5.158 125.787 120.570 0.099 0.000 2.769 230 I HA 0.535 4.705 4.170 0.001 0.000 0.298 230 I C 0.087 176.203 176.117 -0.002 0.000 1.128 230 I CA -0.745 60.579 61.300 0.040 0.000 1.031 230 I CB 2.186 40.173 38.000 -0.022 0.000 1.235 230 I HN 0.723 nan 8.210 nan 0.000 0.423 231 M N 6.141 125.675 119.600 -0.110 0.000 2.227 231 M HA 0.549 5.029 4.480 0.001 0.000 0.335 231 M C -1.740 174.335 176.300 -0.375 0.000 1.053 231 M CA -0.584 54.456 55.300 -0.433 0.000 0.973 231 M CB 1.214 33.578 32.600 -0.392 0.000 1.623 231 M HN 0.466 nan 8.290 nan 0.000 0.434 232 L N 5.055 125.997 121.223 -0.470 0.000 2.289 232 L HA 0.408 4.748 4.340 0.001 0.000 0.285 232 L C -0.430 176.288 176.870 -0.252 0.000 1.049 232 L CA -0.531 54.058 54.840 -0.418 0.000 0.804 232 L CB 1.476 43.104 42.059 -0.718 0.000 1.195 232 L HN 0.712 nan 8.230 nan 0.000 0.428 233 Q N 2.945 122.680 119.800 -0.109 0.000 2.462 233 Q HA 0.522 4.862 4.340 0.001 0.000 0.247 233 Q C -0.579 175.438 176.000 0.028 0.000 1.044 233 Q CA -0.406 55.256 55.803 -0.235 0.000 0.803 233 Q CB 1.987 30.277 28.738 -0.748 0.000 1.190 233 Q HN 0.730 nan 8.270 nan 0.000 0.507 234 A N 1.699 124.674 122.820 0.259 0.000 2.274 234 A HA 0.764 5.085 4.320 0.001 0.000 0.309 234 A C -0.208 177.607 177.584 0.384 0.000 1.226 234 A CA -0.453 51.775 52.037 0.318 0.000 0.853 234 A CB 0.790 19.961 19.000 0.285 0.000 1.146 234 A HN 0.704 nan 8.150 nan 0.000 0.518 235 A N 2.178 125.171 122.820 0.287 0.000 2.340 235 A HA 0.587 4.908 4.320 0.001 0.000 0.268 235 A C 0.513 178.139 177.584 0.070 0.000 1.100 235 A CA -0.289 51.852 52.037 0.174 0.000 0.803 235 A CB 0.168 19.206 19.000 0.063 0.000 1.043 235 A HN 0.858 nan 8.150 nan 0.000 0.488 236 S N 1.544 117.272 115.700 0.046 0.000 2.422 236 S HA 0.342 4.812 4.470 0.001 0.000 0.283 236 S C -0.174 174.425 174.600 -0.002 0.000 1.163 236 S CA 0.008 58.226 58.200 0.030 0.000 1.054 236 S CB -0.282 63.008 63.200 0.149 0.000 0.967 236 S HN 0.473 nan 8.310 nan 0.000 0.499 237 I N 4.550 125.062 120.570 -0.097 0.000 2.337 237 I HA 0.287 4.458 4.170 0.001 0.000 0.285 237 I C -0.984 175.054 176.117 -0.131 0.000 1.041 237 I CA -0.518 60.727 61.300 -0.092 0.000 1.199 237 I CB 0.342 38.291 38.000 -0.086 0.000 1.370 237 I HN 0.506 nan 8.210 nan 0.000 0.470 238 Y N 3.996 124.224 120.300 -0.120 0.000 2.342 238 Y HA 0.497 5.048 4.550 0.001 0.000 0.334 238 Y C 0.636 176.739 175.900 0.338 0.000 1.067 238 Y CA -0.408 57.752 58.100 0.099 0.000 1.128 238 Y CB 2.002 40.483 38.460 0.035 0.000 1.200 238 Y HN 0.374 nan 8.280 nan 0.000 0.464 239 T N 2.080 116.963 114.554 0.547 0.000 2.906 239 T HA 0.306 4.656 4.350 0.001 0.000 0.295 239 T C -1.312 173.552 174.700 0.273 0.000 1.061 239 T CA -0.748 61.627 62.100 0.460 0.000 1.000 239 T CB 1.374 70.377 68.868 0.224 0.000 1.103 239 T HN 0.510 nan 8.240 nan 0.000 0.486 240 Q N 2.379 122.217 119.800 0.064 0.000 2.569 240 Q HA 0.498 4.838 4.340 0.001 0.000 0.226 240 Q C 1.056 177.015 176.000 -0.068 0.000 1.136 240 Q CA 0.018 55.627 55.803 -0.324 0.000 0.947 240 Q CB 0.123 28.455 28.738 -0.677 0.000 1.218 240 Q HN 0.911 nan 8.270 nan 0.000 0.547 241 G N 2.508 111.288 108.800 -0.034 0.000 2.679 241 G HA2 -0.169 3.791 3.960 0.001 0.000 0.212 241 G HA3 -0.169 3.791 3.960 0.001 0.000 0.212 241 G C 0.479 175.366 174.900 -0.022 0.000 1.137 241 G CA 0.429 45.533 45.100 0.007 0.000 0.787 241 G HN 0.573 nan 8.290 nan 0.000 0.534 242 D N -0.245 120.117 120.400 -0.064 0.000 2.183 242 D HA 0.213 4.854 4.640 0.001 0.000 0.203 242 D C 2.118 178.400 176.300 -0.030 0.000 0.969 242 D CA 1.521 55.486 54.000 -0.057 0.000 0.842 242 D CB 0.052 40.800 40.800 -0.086 0.000 0.957 242 D HN 0.354 nan 8.370 nan 0.000 0.484 243 G N -0.854 107.932 108.800 -0.023 0.000 2.218 243 G HA2 -0.217 3.744 3.960 0.001 0.000 0.216 243 G HA3 -0.217 3.744 3.960 0.001 0.000 0.216 243 G C 0.571 175.465 174.900 -0.011 0.000 0.994 243 G CA -0.429 44.674 45.100 0.006 0.000 0.637 243 G HN 0.034 nan 8.290 nan 0.000 0.505 244 R N 1.174 121.643 120.500 -0.052 0.000 2.580 244 R HA 0.536 4.876 4.340 0.001 0.000 0.267 244 R C 0.728 176.983 176.300 -0.075 0.000 1.125 244 R CA -0.356 55.708 56.100 -0.060 0.000 1.188 244 R CB 0.001 30.256 30.300 -0.075 0.000 1.155 244 R HN 0.574 nan 8.270 nan 0.000 0.586 245 E N -0.047 120.125 120.200 -0.047 0.000 2.374 245 E HA 0.025 4.375 4.350 0.001 0.000 0.260 245 E C -0.469 176.116 176.600 -0.025 0.000 1.101 245 E CA -0.147 56.252 56.400 -0.003 0.000 0.907 245 E CB 0.485 30.194 29.700 0.015 0.000 1.014 245 E HN 0.305 nan 8.360 nan 0.000 0.427 246 W N 1.355 122.660 121.300 0.008 0.000 2.190 246 W HA 0.035 4.695 4.660 0.000 0.000 0.330 246 W C 0.319 176.809 176.519 -0.048 0.000 1.299 246 W CA 0.140 57.473 57.345 -0.020 0.000 1.215 246 W CB 0.574 29.987 29.460 -0.077 0.000 1.147 246 W HN 0.409 nan 8.180 nan 0.000 0.563 247 D N 1.423 121.980 120.400 0.262 0.000 2.249 247 D HA 0.126 4.767 4.640 0.001 0.000 0.246 247 D C 0.897 177.286 176.300 0.148 0.000 1.114 247 D CA 0.123 54.212 54.000 0.149 0.000 0.854 247 D CB 1.540 42.402 40.800 0.103 0.000 1.132 247 D HN 0.212 nan 8.370 nan 0.000 0.461 248 S N 3.329 119.070 115.700 0.069 0.000 2.400 248 S HA -0.158 4.313 4.470 0.001 0.000 0.232 248 S C 1.676 176.320 174.600 0.073 0.000 1.025 248 S CA 0.678 58.896 58.200 0.029 0.000 0.993 248 S CB -0.067 63.133 63.200 -0.000 0.000 0.808 248 S HN 0.519 nan 8.310 nan 0.000 0.478 249 K N 1.756 122.208 120.400 0.087 0.000 2.057 249 K HA -0.065 4.256 4.320 0.001 0.000 0.206 249 K C 2.053 178.768 176.600 0.191 0.000 1.050 249 K CA 1.357 57.721 56.287 0.129 0.000 0.935 249 K CB -0.389 32.164 32.500 0.087 0.000 0.715 249 K HN 0.597 nan 8.250 nan 0.000 0.439 250 I N -2.389 118.287 120.570 0.177 0.000 2.676 250 I HA -0.131 4.039 4.170 0.001 0.000 0.259 250 I C 2.209 178.428 176.117 0.170 0.000 1.194 250 I CA 0.684 62.111 61.300 0.212 0.000 1.473 250 I CB -0.259 37.907 38.000 0.276 0.000 1.096 250 I HN -0.009 nan 8.210 nan 0.000 0.443 251 M N 0.552 120.184 119.600 0.053 0.000 2.156 251 M HA -0.082 4.398 4.480 0.001 0.000 0.264 251 M C 2.306 178.592 176.300 -0.023 0.000 1.067 251 M CA 1.847 57.000 55.300 -0.244 0.000 1.131 251 M CB -0.379 31.895 32.600 -0.545 0.000 1.368 251 M HN 0.367 nan 8.290 nan 0.000 0.416 252 F N 1.709 121.629 119.950 -0.049 0.000 2.134 252 F HA -0.190 4.337 4.527 0.001 0.000 0.299 252 F C 2.039 177.876 175.800 0.062 0.000 1.097 252 F CA 1.793 59.798 58.000 0.009 0.000 1.264 252 F CB -0.245 38.766 39.000 0.018 0.000 1.001 252 F HN 0.139 nan 8.300 nan 0.000 0.479 253 E N 0.508 120.719 120.200 0.017 0.000 2.077 253 E HA -0.214 4.137 4.350 0.001 0.000 0.193 253 E C 2.354 178.925 176.600 -0.048 0.000 0.989 253 E CA 1.790 58.167 56.400 -0.040 0.000 0.800 253 E CB -0.307 29.453 29.700 0.100 0.000 0.746 253 E HN 0.493 nan 8.360 nan 0.000 0.452 254 I N 0.628 121.175 120.570 -0.038 0.000 2.179 254 I HA -0.295 3.876 4.170 0.001 0.000 0.242 254 I C 2.488 178.521 176.117 -0.140 0.000 1.088 254 I CA 1.218 62.447 61.300 -0.119 0.000 1.357 254 I CB -0.169 37.656 38.000 -0.292 0.000 1.051 254 I HN 0.134 nan 8.210 nan 0.000 0.409 255 M N -0.685 118.849 119.600 -0.110 0.000 2.229 255 M HA -0.194 4.287 4.480 0.001 0.000 0.264 255 M C 2.238 178.445 176.300 -0.154 0.000 1.063 255 M CA 1.786 57.018 55.300 -0.113 0.000 1.114 255 M CB -0.322 32.252 32.600 -0.043 0.000 1.387 255 M HN 0.178 nan 8.290 nan 0.000 0.420 256 F N 1.208 120.918 119.950 -0.400 0.000 2.206 256 F HA -0.191 4.336 4.527 0.001 0.000 0.298 256 F C 1.969 177.636 175.800 -0.222 0.000 1.090 256 F CA 1.874 59.625 58.000 -0.414 0.000 1.323 256 F CB -0.230 38.351 39.000 -0.698 0.000 1.028 256 F HN 0.161 nan 8.300 nan 0.000 0.492 257 D N 0.390 120.739 120.400 -0.085 0.000 2.117 257 D HA -0.208 4.433 4.640 0.001 0.000 0.197 257 D C 2.185 178.411 176.300 -0.122 0.000 0.987 257 D CA 1.885 55.842 54.000 -0.072 0.000 0.829 257 D CB -0.326 40.482 40.800 0.013 0.000 0.961 257 D HN 0.413 nan 8.370 nan 0.000 0.460 258 I N -0.099 120.401 120.570 -0.115 0.000 2.315 258 I HA -0.196 3.975 4.170 0.001 0.000 0.248 258 I C 2.264 178.306 176.117 -0.126 0.000 1.117 258 I CA 0.673 61.918 61.300 -0.091 0.000 1.404 258 I CB -0.175 37.774 38.000 -0.086 0.000 1.071 258 I HN -0.003 nan 8.210 nan 0.000 0.419 259 S N 0.130 115.703 115.700 -0.211 0.000 2.383 259 S HA -0.141 4.330 4.470 0.001 0.000 0.227 259 S C 2.036 176.471 174.600 -0.274 0.000 1.026 259 S CA 1.733 59.795 58.200 -0.231 0.000 0.981 259 S CB -0.255 62.760 63.200 -0.309 0.000 0.818 259 S HN 0.448 nan 8.310 nan 0.000 0.472 260 T N 1.884 116.211 114.554 -0.378 0.000 2.821 260 T HA -0.071 4.280 4.350 0.001 0.000 0.267 260 T C 1.993 176.597 174.700 -0.160 0.000 1.046 260 T CA 1.570 63.495 62.100 -0.292 0.000 1.139 260 T CB -0.569 68.121 68.868 -0.296 0.000 0.871 260 T HN 0.416 nan 8.240 nan 0.000 0.454 261 T N 1.816 116.295 114.554 -0.124 0.000 2.821 261 T HA -0.070 4.281 4.350 0.001 0.000 0.267 261 T C 2.400 177.035 174.700 -0.109 0.000 1.046 261 T CA 1.220 63.275 62.100 -0.074 0.000 1.139 261 T CB -0.347 68.505 68.868 -0.028 0.000 0.871 261 T HN 0.305 nan 8.240 nan 0.000 0.454 262 S N 1.415 117.041 115.700 -0.124 0.000 2.382 262 S HA 0.034 4.505 4.470 0.001 0.000 0.228 262 S C 1.997 176.393 174.600 -0.341 0.000 1.027 262 S CA 0.849 58.903 58.200 -0.243 0.000 0.991 262 S CB -0.427 62.749 63.200 -0.039 0.000 0.823 262 S HN 0.387 nan 8.310 nan 0.000 0.469 263 L N 0.756 121.848 121.223 -0.218 0.000 2.141 263 L HA -0.050 4.290 4.340 0.001 0.000 0.209 263 L C 2.654 179.418 176.870 -0.177 0.000 1.094 263 L CA 1.026 55.737 54.840 -0.214 0.000 0.763 263 L CB -0.417 41.481 42.059 -0.269 0.000 0.908 263 L HN 0.227 nan 8.230 nan 0.000 0.437 264 R N -0.439 119.979 120.500 -0.138 0.000 2.081 264 R HA -0.109 4.232 4.340 0.001 0.000 0.235 264 R C 2.213 178.461 176.300 -0.088 0.000 1.131 264 R CA 1.245 57.296 56.100 -0.081 0.000 0.960 264 R CB -0.461 29.811 30.300 -0.046 0.000 0.856 264 R HN 0.176 nan 8.270 nan 0.000 0.436 265 V N 0.876 120.709 119.914 -0.135 0.000 2.515 265 V HA -0.150 3.971 4.120 0.001 0.000 0.250 265 V C 1.772 177.789 176.094 -0.128 0.000 1.058 265 V CA 1.136 63.366 62.300 -0.117 0.000 1.064 265 V CB -0.266 31.469 31.823 -0.148 0.000 0.675 265 V HN 0.189 nan 8.190 nan 0.000 0.461 266 L N 1.148 122.252 121.223 -0.198 0.000 2.591 266 L HA 0.282 4.623 4.340 0.001 0.000 0.228 266 L C 2.269 179.088 176.870 -0.086 0.000 1.133 266 L CA 1.175 55.931 54.840 -0.139 0.000 0.880 266 L CB -1.093 40.856 42.059 -0.183 0.000 1.033 266 L HN 0.277 nan 8.230 nan 0.000 0.450 267 G N 0.758 109.515 108.800 -0.073 0.000 2.556 267 G HA2 -0.365 3.596 3.960 0.001 0.000 0.220 267 G HA3 -0.365 3.596 3.960 0.001 0.000 0.220 267 G C 1.662 176.563 174.900 0.000 0.000 1.156 267 G CA 1.111 46.192 45.100 -0.031 0.000 0.766 267 G HN 0.572 nan 8.290 nan 0.000 0.583 268 R N -0.147 120.346 120.500 -0.011 0.000 2.193 268 R HA -0.011 4.329 4.340 0.001 0.000 0.229 268 R C 0.613 176.913 176.300 -0.000 0.000 1.110 268 R CA 1.637 57.731 56.100 -0.010 0.000 0.988 268 R CB -0.224 30.067 30.300 -0.014 0.000 0.871 268 R HN 0.167 nan 8.270 nan 0.000 0.458 269 D N -0.078 120.311 120.400 -0.018 0.000 2.388 269 D HA 0.121 4.761 4.640 0.001 0.000 0.221 269 D C 0.424 176.635 176.300 -0.149 0.000 1.133 269 D CA 0.087 54.038 54.000 -0.083 0.000 0.831 269 D CB 0.841 41.643 40.800 0.002 0.000 0.962 269 D HN 0.155 nan 8.370 nan 0.000 0.502 270 L N -0.998 120.175 121.223 -0.083 0.000 2.993 270 L HA 0.209 4.549 4.340 0.001 0.000 0.264 270 L C 1.336 178.173 176.870 -0.054 0.000 1.154 270 L CA -0.062 54.710 54.840 -0.114 0.000 0.972 270 L CB -0.098 41.882 42.059 -0.131 0.000 1.373 270 L HN -0.095 nan 8.230 nan 0.000 0.564 271 F N 1.488 121.365 119.950 -0.122 0.000 2.065 271 F HA -0.247 4.280 4.527 0.001 0.000 0.298 271 F C 2.296 178.043 175.800 -0.088 0.000 1.112 271 F CA 1.902 59.850 58.000 -0.086 0.000 1.212 271 F CB 0.203 39.160 39.000 -0.071 0.000 0.975 271 F HN 0.085 nan 8.300 nan 0.000 0.476 272 E N 0.175 120.328 120.200 -0.078 0.000 2.209 272 E HA -0.242 4.108 4.350 0.001 0.000 0.196 272 E C 2.103 178.566 176.600 -0.228 0.000 0.993 272 E CA 1.382 57.678 56.400 -0.172 0.000 0.819 272 E CB -0.421 29.230 29.700 -0.082 0.000 0.745 272 E HN 0.676 nan 8.360 nan 0.000 0.477 273 Q N -0.498 119.175 119.800 -0.210 0.000 2.331 273 Q HA 0.007 4.348 4.340 0.001 0.000 0.203 273 Q C 1.718 177.615 176.000 -0.172 0.000 0.944 273 Q CA 0.335 56.030 55.803 -0.180 0.000 0.892 273 Q CB 0.202 28.833 28.738 -0.177 0.000 0.983 273 Q HN 0.113 nan 8.270 nan 0.000 0.482 274 L N -0.706 120.385 121.223 -0.219 0.000 2.509 274 L HA 0.003 4.344 4.340 0.001 0.000 0.222 274 L C 1.601 178.320 176.870 -0.250 0.000 1.123 274 L CA 1.296 56.027 54.840 -0.181 0.000 0.856 274 L CB 0.193 42.167 42.059 -0.141 0.000 0.985 274 L HN 0.111 nan 8.230 nan 0.000 0.456 275 T N -2.975 111.351 114.554 -0.380 0.000 3.151 275 T HA 0.059 4.409 4.350 0.001 0.000 0.239 275 T C 1.203 175.777 174.700 -0.210 0.000 0.979 275 T CA 0.360 62.247 62.100 -0.355 0.000 1.194 275 T CB 0.137 68.638 68.868 -0.611 0.000 0.982 275 T HN 0.013 nan 8.240 nan 0.000 0.428 276 S N 2.046 117.625 115.700 -0.202 0.000 2.930 276 S HA 0.342 4.813 4.470 0.001 0.000 0.257 276 S C 0.158 174.697 174.600 -0.101 0.000 1.208 276 S CA -0.092 58.035 58.200 -0.121 0.000 1.233 276 S CB -0.258 62.883 63.200 -0.100 0.000 0.900 276 S HN 0.187 nan 8.310 nan 0.000 0.472 277 K N 0.000 120.342 120.400 -0.097 0.000 2.780 277 K HA 0.000 4.321 4.320 0.001 0.000 0.191 277 K CA 0.000 56.243 56.287 -0.073 0.000 0.838 277 K CB 0.000 32.451 32.500 -0.082 0.000 1.064 277 K HN 0.000 nan 8.250 nan 0.000 0.543