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 2mjp_1_B DATA FIRST_RESID 10 DATA SEQUENCE KIYFATGNPN KIKEANIILK DLKDVEIEQI KISYPEIQGT LEEVAEFGAK DATA SEQUENCE WVYNILKKPV IVEDSGFFVE ALNGFPGTYS KFVQETIGNE GILKLLEGKD DATA SEQUENCE NRNAYFKTVI GYCDENGVRL FKGIVKGRVS EEIRSKGYGF AYDSIFIPEE DATA SEQUENCE EERTFAEMTT EEKSQISHRK KAFEEFKKFL LDRI 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 10 K HA 0.000 nan 4.320 nan 0.000 0.191 10 K C 0.000 176.433 176.600 -0.278 0.000 0.988 10 K CA 0.000 56.187 56.287 -0.167 0.000 0.838 10 K CB 0.000 32.352 32.500 -0.246 0.000 1.064 11 I N 2.254 122.708 120.570 -0.193 0.000 2.377 11 I HA 0.355 4.525 4.170 -0.000 0.000 0.293 11 I C -0.717 175.295 176.117 -0.175 0.000 0.987 11 I CA -1.175 60.090 61.300 -0.058 0.000 1.185 11 I CB 0.665 38.813 38.000 0.247 0.000 1.341 11 I HN 0.492 nan 8.210 nan 0.000 0.455 12 Y N 4.787 125.204 120.300 0.196 0.000 2.320 12 Y HA 0.366 4.916 4.550 0.000 0.000 0.324 12 Y C -0.223 175.845 175.900 0.280 0.000 1.190 12 Y CA -0.473 57.752 58.100 0.209 0.000 1.215 12 Y CB 0.950 39.502 38.460 0.153 0.000 1.221 12 Y HN 0.367 nan 8.280 nan 0.000 0.486 13 F N 2.340 122.449 119.950 0.264 0.000 2.366 13 F HA 0.596 5.123 4.527 -0.000 0.000 0.366 13 F C -0.110 175.812 175.800 0.203 0.000 1.096 13 F CA -2.298 55.827 58.000 0.208 0.000 1.060 13 F CB 0.454 39.569 39.000 0.192 0.000 1.282 13 F HN 0.582 nan 8.300 nan 0.000 0.450 14 A N 4.564 127.695 122.820 0.519 0.000 2.785 14 A HA 0.477 4.797 4.320 -0.000 0.000 0.294 14 A C 0.301 178.045 177.584 0.266 0.000 1.597 14 A CA 0.446 52.691 52.037 0.347 0.000 1.283 14 A CB -0.596 18.630 19.000 0.377 0.000 1.088 14 A HN 0.694 nan 8.150 nan 0.000 0.568 15 T N 0.243 114.816 114.554 0.031 0.000 2.889 15 T HA 0.533 4.883 4.350 -0.000 0.000 0.315 15 T C 1.046 175.672 174.700 -0.123 0.000 1.291 15 T CA 0.275 62.290 62.100 -0.141 0.000 1.028 15 T CB 1.403 69.920 68.868 -0.586 0.000 1.235 15 T HN 0.595 nan 8.240 nan 0.000 0.491 16 G N 1.739 110.474 108.800 -0.109 0.000 2.744 16 G HA2 0.127 4.087 3.960 -0.000 0.000 0.211 16 G HA3 0.127 4.087 3.960 -0.000 0.000 0.211 16 G C 0.498 175.337 174.900 -0.100 0.000 1.146 16 G CA -0.161 44.888 45.100 -0.084 0.000 0.787 16 G HN 0.731 nan 8.290 nan 0.000 0.534 17 N N 0.739 119.357 118.700 -0.137 0.000 2.444 17 N HA 0.278 5.018 4.740 -0.000 0.000 0.271 17 N C -1.583 173.846 175.510 -0.136 0.000 1.069 17 N CA -1.646 51.330 53.050 -0.123 0.000 0.965 17 N CB 2.359 40.775 38.487 -0.117 0.000 1.092 17 N HN -0.143 nan 8.380 nan 0.000 0.476 18 P HA 0.027 nan 4.420 nan 0.000 0.230 18 P C 0.313 177.585 177.300 -0.048 0.000 1.168 18 P CA 0.620 63.682 63.100 -0.063 0.000 0.793 18 P CB 0.301 31.981 31.700 -0.033 0.000 0.851 19 N N 0.338 119.012 118.700 -0.044 0.000 2.381 19 N HA -0.081 4.659 4.740 -0.000 0.000 0.182 19 N C 1.516 177.010 175.510 -0.027 0.000 1.025 19 N CA 0.845 53.880 53.050 -0.025 0.000 0.888 19 N CB -0.050 38.431 38.487 -0.010 0.000 0.965 19 N HN 0.293 nan 8.380 nan 0.000 0.438 20 K N 1.228 121.596 120.400 -0.052 0.000 2.057 20 K HA -0.040 4.280 4.320 -0.000 0.000 0.206 20 K C 2.129 178.779 176.600 0.083 0.000 1.050 20 K CA 0.767 57.046 56.287 -0.014 0.000 0.935 20 K CB -0.069 32.324 32.500 -0.178 0.000 0.715 20 K HN 0.296 nan 8.250 nan 0.000 0.439 21 I N -1.761 118.826 120.570 0.028 0.000 3.251 21 I HA -0.042 4.128 4.170 -0.000 0.000 0.277 21 I C 1.409 177.569 176.117 0.071 0.000 1.268 21 I CA 0.957 62.360 61.300 0.172 0.000 1.449 21 I CB 0.195 38.281 38.000 0.144 0.000 1.083 21 I HN -0.166 nan 8.210 nan 0.000 0.464 22 K N 1.319 121.726 120.400 0.013 0.000 2.211 22 K HA -0.010 4.310 4.320 -0.000 0.000 0.201 22 K C 2.089 178.659 176.600 -0.050 0.000 1.052 22 K CA 0.941 57.221 56.287 -0.013 0.000 0.973 22 K CB -0.307 32.185 32.500 -0.013 0.000 0.766 22 K HN 0.441 nan 8.250 nan 0.000 0.466 23 E N 0.709 120.864 120.200 -0.074 0.000 2.046 23 E HA -0.105 4.245 4.350 -0.000 0.000 0.190 23 E C 1.727 178.161 176.600 -0.276 0.000 0.982 23 E CA 1.305 57.618 56.400 -0.144 0.000 0.800 23 E CB -0.029 29.591 29.700 -0.133 0.000 0.756 23 E HN 0.109 nan 8.360 nan 0.000 0.449 24 A N 1.442 124.045 122.820 -0.362 0.000 1.883 24 A HA -0.212 4.108 4.320 -0.000 0.000 0.217 24 A C 2.043 179.486 177.584 -0.235 0.000 1.186 24 A CA 1.866 53.544 52.037 -0.599 0.000 0.624 24 A CB -0.993 17.785 19.000 -0.369 0.000 0.822 24 A HN 0.452 nan 8.150 nan 0.000 0.444 25 N N -0.454 118.192 118.700 -0.089 0.000 2.309 25 N HA -0.082 4.658 4.740 -0.000 0.000 0.182 25 N C 1.459 176.936 175.510 -0.055 0.000 1.018 25 N CA 0.828 53.856 53.050 -0.038 0.000 0.876 25 N CB -0.105 38.378 38.487 -0.006 0.000 0.972 25 N HN 0.353 nan 8.380 nan 0.000 0.434 26 I N 1.406 121.928 120.570 -0.080 0.000 2.090 26 I HA -0.224 3.945 4.170 -0.000 0.000 0.236 26 I C 2.027 178.104 176.117 -0.067 0.000 1.064 26 I CA 1.309 62.569 61.300 -0.068 0.000 1.324 26 I CB -1.110 36.844 38.000 -0.077 0.000 1.044 26 I HN 0.138 nan 8.210 nan 0.000 0.399 27 I N 0.299 120.813 120.570 -0.094 0.000 2.399 27 I HA -0.292 3.878 4.170 -0.000 0.000 0.254 27 I C 2.197 178.295 176.117 -0.033 0.000 1.146 27 I CA 0.918 62.182 61.300 -0.059 0.000 1.412 27 I CB -0.400 37.563 38.000 -0.062 0.000 1.076 27 I HN 0.228 nan 8.210 nan 0.000 0.432 28 L N 0.671 121.872 121.223 -0.038 0.000 2.554 28 L HA -0.033 4.307 4.340 -0.000 0.000 0.226 28 L C 2.139 178.989 176.870 -0.034 0.000 1.137 28 L CA 0.956 55.780 54.840 -0.027 0.000 0.863 28 L CB -0.781 41.272 42.059 -0.010 0.000 0.985 28 L HN 0.316 nan 8.230 nan 0.000 0.451 29 K N 0.425 120.806 120.400 -0.033 0.000 2.008 29 K HA -0.311 4.009 4.320 -0.000 0.000 0.231 29 K C 1.519 178.101 176.600 -0.030 0.000 1.031 29 K CA 2.526 58.795 56.287 -0.029 0.000 0.995 29 K CB -0.223 32.260 32.500 -0.028 0.000 0.747 29 K HN 0.350 nan 8.250 nan 0.000 0.447 30 D N 0.583 120.965 120.400 -0.031 0.000 2.106 30 D HA -0.137 4.503 4.640 -0.000 0.000 0.191 30 D C 0.770 177.045 176.300 -0.041 0.000 0.997 30 D CA 0.737 54.717 54.000 -0.033 0.000 0.834 30 D CB -0.583 40.197 40.800 -0.033 0.000 0.956 30 D HN -0.001 nan 8.370 nan 0.000 0.448 31 L N 0.877 122.068 121.223 -0.052 0.000 2.581 31 L HA -0.118 4.222 4.340 -0.000 0.000 0.299 31 L C 1.362 178.199 176.870 -0.054 0.000 1.261 31 L CA 0.743 55.544 54.840 -0.065 0.000 0.866 31 L CB 0.084 42.089 42.059 -0.090 0.000 1.113 31 L HN -0.166 nan 8.230 nan 0.000 0.514 32 K N 0.839 121.206 120.400 -0.055 0.000 2.444 32 K HA 0.016 4.336 4.320 -0.000 0.000 0.193 32 K C 0.711 177.285 176.600 -0.043 0.000 1.024 32 K CA 0.633 56.894 56.287 -0.044 0.000 1.077 32 K CB -0.182 32.293 32.500 -0.041 0.000 0.833 32 K HN 0.745 nan 8.250 nan 0.000 0.517 33 D N -1.791 118.577 120.400 -0.054 0.000 2.433 33 D HA -0.057 4.583 4.640 -0.000 0.000 0.211 33 D C 1.113 177.388 176.300 -0.041 0.000 1.114 33 D CA -0.058 53.912 54.000 -0.049 0.000 0.837 33 D CB 0.085 40.845 40.800 -0.067 0.000 0.984 33 D HN -0.124 nan 8.370 nan 0.000 0.505 34 V N -1.063 118.827 119.914 -0.039 0.000 2.365 34 V HA -0.382 3.738 4.120 -0.000 0.000 0.267 34 V C 1.073 177.160 176.094 -0.010 0.000 1.150 34 V CA 1.959 64.243 62.300 -0.026 0.000 1.119 34 V CB -1.571 30.239 31.823 -0.023 0.000 0.776 34 V HN 0.221 nan 8.190 nan 0.000 0.455 35 E N 0.771 120.961 120.200 -0.017 0.000 2.562 35 E HA 0.123 4.473 4.350 -0.000 0.000 0.241 35 E C -0.398 176.192 176.600 -0.016 0.000 1.136 35 E CA 0.157 56.545 56.400 -0.019 0.000 0.952 35 E CB -0.378 29.299 29.700 -0.039 0.000 0.975 35 E HN 0.400 nan 8.360 nan 0.000 0.494 36 I N 3.825 124.410 120.570 0.025 0.000 2.378 36 I HA 0.262 4.432 4.170 -0.000 0.000 0.291 36 I C 0.230 176.387 176.117 0.067 0.000 0.992 36 I CA -0.646 60.701 61.300 0.078 0.000 1.154 36 I CB 1.541 39.639 38.000 0.164 0.000 1.315 36 I HN 0.379 nan 8.210 nan 0.000 0.448 37 E N 5.537 125.758 120.200 0.035 0.000 2.185 37 E HA 0.183 4.533 4.350 -0.000 0.000 0.261 37 E C -0.552 176.209 176.600 0.269 0.000 0.879 37 E CA -0.617 55.842 56.400 0.098 0.000 0.756 37 E CB 1.842 31.532 29.700 -0.017 0.000 1.152 37 E HN 0.540 nan 8.360 nan 0.000 0.416 38 Q N 3.684 123.615 119.800 0.218 0.000 2.386 38 Q HA 0.158 4.498 4.340 -0.000 0.000 0.282 38 Q C -0.831 175.303 176.000 0.224 0.000 1.050 38 Q CA 0.599 56.517 55.803 0.192 0.000 0.918 38 Q CB 0.610 29.394 28.738 0.076 0.000 1.266 38 Q HN 0.581 nan 8.270 nan 0.000 0.423 39 I N 2.754 123.442 120.570 0.196 0.000 2.610 39 I HA 0.196 4.366 4.170 -0.000 0.000 0.289 39 I C -1.252 174.924 176.117 0.099 0.000 1.163 39 I CA -0.702 60.685 61.300 0.144 0.000 1.044 39 I CB 1.664 39.744 38.000 0.134 0.000 1.251 39 I HN 0.540 nan 8.210 nan 0.000 0.424 40 K N 7.498 127.934 120.400 0.060 0.000 2.737 40 K HA 0.457 4.777 4.320 -0.000 0.000 0.251 40 K C -1.049 175.586 176.600 0.060 0.000 1.280 40 K CA 0.277 56.592 56.287 0.047 0.000 1.219 40 K CB -0.499 32.016 32.500 0.025 0.000 1.587 40 K HN 0.393 nan 8.250 nan 0.000 0.279 41 I N 1.050 121.680 120.570 0.100 0.000 2.382 41 I HA 0.155 4.325 4.170 -0.000 0.000 0.286 41 I C 0.128 176.367 176.117 0.204 0.000 1.002 41 I CA -0.873 60.510 61.300 0.137 0.000 1.135 41 I CB 1.782 39.864 38.000 0.136 0.000 1.288 41 I HN 0.205 nan 8.210 nan 0.000 0.448 42 S N 6.993 122.793 115.700 0.167 0.000 2.586 42 S HA 0.600 5.070 4.470 -0.000 0.000 0.274 42 S C -0.765 173.969 174.600 0.224 0.000 1.281 42 S CA -0.219 58.038 58.200 0.095 0.000 1.035 42 S CB 0.821 64.033 63.200 0.020 0.000 0.962 42 S HN 0.509 nan 8.310 nan 0.000 0.512 43 Y N -0.347 119.979 120.300 0.043 0.000 2.581 43 Y HA 0.806 5.356 4.550 0.000 0.000 0.345 43 Y C -3.150 172.575 175.900 -0.291 0.000 1.036 43 Y CA -2.986 54.999 58.100 -0.192 0.000 1.042 43 Y CB -0.103 38.337 38.460 -0.033 0.000 1.289 43 Y HN 0.449 nan 8.280 nan 0.000 0.471 44 P HA 0.205 nan 4.420 nan 0.000 0.276 44 P C -1.245 176.025 177.300 -0.050 0.000 1.235 44 P CA -0.239 62.687 63.100 -0.290 0.000 0.772 44 P CB 0.835 32.276 31.700 -0.431 0.000 0.871 45 E N 3.211 123.351 120.200 -0.101 0.000 2.014 45 E HA 0.228 4.578 4.350 -0.000 0.000 0.275 45 E C 0.436 176.982 176.600 -0.090 0.000 0.997 45 E CA -0.610 55.789 56.400 -0.001 0.000 0.804 45 E CB 0.449 30.133 29.700 -0.027 0.000 1.090 45 E HN 0.482 nan 8.360 nan 0.000 0.401 46 I N -0.447 120.022 120.570 -0.170 0.000 2.945 46 I HA 0.106 4.276 4.170 -0.000 0.000 0.292 46 I C 0.099 176.167 176.117 -0.082 0.000 1.093 46 I CA -0.705 60.447 61.300 -0.247 0.000 1.336 46 I CB 0.484 38.184 38.000 -0.499 0.000 1.435 46 I HN 0.269 nan 8.210 nan 0.000 0.593 47 Q N 2.963 122.741 119.800 -0.036 0.000 2.288 47 Q HA 0.613 4.953 4.340 -0.000 0.000 0.258 47 Q C 0.109 176.145 176.000 0.058 0.000 0.957 47 Q CA 0.030 55.905 55.803 0.119 0.000 0.919 47 Q CB 1.408 30.205 28.738 0.098 0.000 1.185 47 Q HN 1.009 nan 8.270 nan 0.000 0.408 48 G N 0.799 109.640 108.800 0.068 0.000 2.336 48 G HA2 0.129 4.089 3.960 -0.000 0.000 0.286 48 G HA3 0.129 4.089 3.960 -0.000 0.000 0.286 48 G C -0.693 174.213 174.900 0.011 0.000 1.269 48 G CA -0.394 44.727 45.100 0.036 0.000 0.873 48 G HN 0.578 nan 8.290 nan 0.000 0.494 49 T N -1.012 113.557 114.554 0.024 0.000 2.788 49 T HA 0.422 4.772 4.350 -0.000 0.000 0.287 49 T C 1.519 176.235 174.700 0.027 0.000 1.007 49 T CA -0.054 62.067 62.100 0.035 0.000 1.005 49 T CB 0.922 69.812 68.868 0.036 0.000 1.012 49 T HN 0.539 nan 8.240 nan 0.000 0.530 50 L N 0.738 122.000 121.223 0.065 0.000 2.042 50 L HA -0.007 4.333 4.340 -0.000 0.000 0.210 50 L C 2.688 179.586 176.870 0.047 0.000 1.076 50 L CA 1.784 56.668 54.840 0.073 0.000 0.749 50 L CB -1.418 40.728 42.059 0.144 0.000 0.893 50 L HN 0.787 nan 8.230 nan 0.000 0.432 51 E N -0.782 119.434 120.200 0.027 0.000 2.110 51 E HA -0.203 4.147 4.350 -0.000 0.000 0.193 51 E C 2.175 178.784 176.600 0.014 0.000 0.988 51 E CA 1.099 57.499 56.400 0.000 0.000 0.804 51 E CB -0.047 29.641 29.700 -0.020 0.000 0.745 51 E HN 0.488 nan 8.360 nan 0.000 0.458 52 E N -0.390 119.827 120.200 0.029 0.000 2.047 52 E HA -0.135 4.215 4.350 -0.000 0.000 0.191 52 E C 1.991 178.645 176.600 0.089 0.000 0.987 52 E CA 1.081 57.512 56.400 0.051 0.000 0.799 52 E CB 0.117 29.837 29.700 0.034 0.000 0.752 52 E HN 0.049 nan 8.360 nan 0.000 0.449 53 V N 1.094 121.049 119.914 0.069 0.000 2.295 53 V HA -0.284 3.836 4.120 -0.000 0.000 0.246 53 V C 2.264 178.434 176.094 0.127 0.000 1.049 53 V CA 1.892 64.257 62.300 0.109 0.000 1.024 53 V CB -0.725 31.151 31.823 0.088 0.000 0.648 53 V HN 0.347 nan 8.190 nan 0.000 0.447 54 A N 0.015 122.873 122.820 0.064 0.000 1.930 54 A HA -0.247 4.073 4.320 -0.000 0.000 0.217 54 A C 2.257 179.813 177.584 -0.046 0.000 1.175 54 A CA 1.925 53.960 52.037 -0.003 0.000 0.627 54 A CB -0.435 18.555 19.000 -0.017 0.000 0.815 54 A HN 0.677 nan 8.150 nan 0.000 0.443 55 E N -1.227 118.972 120.200 -0.001 0.000 2.047 55 E HA -0.178 4.172 4.350 -0.000 0.000 0.191 55 E C 1.749 178.357 176.600 0.014 0.000 0.987 55 E CA 1.343 57.737 56.400 -0.011 0.000 0.799 55 E CB -0.390 29.318 29.700 0.013 0.000 0.752 55 E HN 0.509 nan 8.360 nan 0.000 0.449 56 F N 0.891 120.826 119.950 -0.025 0.000 2.075 56 F HA 0.002 4.529 4.527 0.000 0.000 0.297 56 F C 2.124 177.922 175.800 -0.002 0.000 1.113 56 F CA 2.147 60.159 58.000 0.020 0.000 1.218 56 F CB -0.750 38.266 39.000 0.026 0.000 0.984 56 F HN 0.158 nan 8.300 nan 0.000 0.472 57 G N -0.402 108.429 108.800 0.052 0.000 2.440 57 G HA2 -0.266 3.694 3.960 -0.000 0.000 0.218 57 G HA3 -0.266 3.694 3.960 -0.000 0.000 0.218 57 G C 1.796 176.422 174.900 -0.457 0.000 1.154 57 G CA 0.902 45.725 45.100 -0.463 0.000 0.767 57 G HN 0.623 nan 8.290 nan 0.000 0.552 58 A N 0.945 123.589 122.820 -0.292 0.000 1.858 58 A HA -0.058 4.262 4.320 -0.000 0.000 0.216 58 A C 2.232 179.765 177.584 -0.086 0.000 1.190 58 A CA 2.479 54.402 52.037 -0.190 0.000 0.617 58 A CB -0.454 18.447 19.000 -0.165 0.000 0.827 58 A HN 0.340 nan 8.150 nan 0.000 0.443 59 K N -0.723 119.619 120.400 -0.095 0.000 2.209 59 K HA -0.153 4.167 4.320 -0.000 0.000 0.204 59 K C 1.786 178.387 176.600 0.002 0.000 1.048 59 K CA 1.353 57.607 56.287 -0.056 0.000 0.940 59 K CB -0.487 31.942 32.500 -0.119 0.000 0.729 59 K HN 0.741 nan 8.250 nan 0.000 0.451 60 W N 0.582 121.735 121.300 -0.245 0.000 2.378 60 W HA -0.136 4.524 4.660 -0.001 0.000 0.313 60 W C 1.603 178.088 176.519 -0.058 0.000 1.197 60 W CA 1.969 59.200 57.345 -0.189 0.000 1.304 60 W CB -0.439 28.909 29.460 -0.186 0.000 1.148 60 W HN -0.001 nan 8.180 nan 0.000 0.494 61 V N 0.803 120.856 119.914 0.231 0.000 3.041 61 V HA -0.221 3.899 4.120 -0.000 0.000 0.260 61 V C 1.872 177.965 176.094 -0.002 0.000 1.105 61 V CA 1.893 64.277 62.300 0.140 0.000 1.125 61 V CB -0.986 30.972 31.823 0.224 0.000 0.730 61 V HN 0.260 nan 8.190 nan 0.000 0.479 62 Y N 2.148 122.399 120.300 -0.081 0.000 2.220 62 Y HA -0.115 4.435 4.550 -0.000 0.000 0.291 62 Y C 2.475 178.301 175.900 -0.124 0.000 1.129 62 Y CA 2.209 60.249 58.100 -0.100 0.000 1.161 62 Y CB -0.450 37.941 38.460 -0.116 0.000 0.997 62 Y HN 0.494 nan 8.280 nan 0.000 0.522 63 N N 0.170 118.809 118.700 -0.101 0.000 2.289 63 N HA -0.194 4.546 4.740 -0.000 0.000 0.184 63 N C 1.659 176.983 175.510 -0.310 0.000 1.016 63 N CA 1.366 54.300 53.050 -0.193 0.000 0.872 63 N CB -0.180 38.203 38.487 -0.174 0.000 0.973 63 N HN 0.500 nan 8.380 nan 0.000 0.433 64 I N 0.332 120.712 120.570 -0.318 0.000 2.188 64 I HA -0.194 3.976 4.170 -0.000 0.000 0.237 64 I C 2.269 178.228 176.117 -0.262 0.000 1.073 64 I CA 0.571 61.707 61.300 -0.272 0.000 1.359 64 I CB -0.218 37.655 38.000 -0.211 0.000 1.083 64 I HN 0.126 nan 8.210 nan 0.000 0.412 65 L N 0.745 121.802 121.223 -0.276 0.000 2.291 65 L HA -0.028 4.312 4.340 -0.000 0.000 0.214 65 L C 0.850 177.492 176.870 -0.380 0.000 1.120 65 L CA 1.156 55.820 54.840 -0.292 0.000 0.799 65 L CB -0.353 41.552 42.059 -0.256 0.000 0.925 65 L HN 0.118 nan 8.230 nan 0.000 0.446 66 K N 1.330 121.342 120.400 -0.647 0.000 3.156 66 K HA -0.220 4.100 4.320 -0.000 0.000 0.266 66 K C -0.534 175.800 176.600 -0.444 0.000 0.966 66 K CA 0.866 56.673 56.287 -0.801 0.000 0.719 66 K CB -1.480 30.779 32.500 -0.403 0.000 1.333 66 K HN 0.512 nan 8.250 nan 0.000 0.468 67 K N -0.863 119.334 120.400 -0.339 0.000 2.555 67 K HA 0.382 4.702 4.320 -0.000 0.000 0.279 67 K C -2.845 173.912 176.600 0.262 0.000 0.986 67 K CA -2.086 54.237 56.287 0.060 0.000 0.880 67 K CB 2.292 34.830 32.500 0.063 0.000 1.474 67 K HN -0.285 nan 8.250 nan 0.000 0.433 68 P HA 0.049 nan 4.420 nan 0.000 0.271 68 P C -0.929 176.529 177.300 0.263 0.000 1.226 68 P CA -0.337 62.916 63.100 0.256 0.000 0.765 68 P CB 0.548 32.444 31.700 0.327 0.000 0.835 69 V N 2.000 121.948 119.914 0.057 0.000 3.114 69 V HA 0.772 4.892 4.120 -0.000 0.000 0.308 69 V C -0.563 175.498 176.094 -0.054 0.000 1.168 69 V CA -1.293 61.077 62.300 0.117 0.000 1.015 69 V CB 2.124 34.041 31.823 0.157 0.000 1.050 69 V HN 0.465 nan 8.190 nan 0.000 0.433 70 I N 1.595 122.178 120.570 0.023 0.000 2.689 70 I HA 0.992 5.162 4.170 -0.000 0.000 0.299 70 I C -0.290 175.829 176.117 0.004 0.000 1.059 70 I CA -1.087 60.134 61.300 -0.133 0.000 1.055 70 I CB 2.023 39.762 38.000 -0.434 0.000 1.243 70 I HN 0.789 nan 8.210 nan 0.000 0.425 71 V N 0.714 120.601 119.914 -0.045 0.000 3.155 71 V HA 0.785 4.905 4.120 -0.000 0.000 0.313 71 V C -0.807 175.359 176.094 0.120 0.000 1.162 71 V CA -0.433 61.948 62.300 0.136 0.000 1.048 71 V CB 1.905 33.627 31.823 -0.168 0.000 1.092 71 V HN 1.040 nan 8.190 nan 0.000 0.447 72 E N 0.837 121.211 120.200 0.289 0.000 2.347 72 E HA 0.428 4.778 4.350 -0.000 0.000 0.285 72 E C -2.486 174.257 176.600 0.238 0.000 0.925 72 E CA -0.203 56.320 56.400 0.205 0.000 0.779 72 E CB 2.564 32.448 29.700 0.305 0.000 1.233 72 E HN 0.929 nan 8.360 nan 0.000 0.414 73 D N 1.459 121.963 120.400 0.172 0.000 2.863 73 D HA 0.516 5.156 4.640 -0.000 0.000 0.245 73 D C -1.378 175.029 176.300 0.179 0.000 1.211 73 D CA -0.123 53.980 54.000 0.172 0.000 0.888 73 D CB 1.706 42.594 40.800 0.145 0.000 1.483 73 D HN 0.273 nan 8.370 nan 0.000 0.533 74 S N 0.775 116.594 115.700 0.197 0.000 2.638 74 S HA 1.008 5.478 4.470 -0.000 0.000 0.302 74 S C -0.120 174.597 174.600 0.195 0.000 1.096 74 S CA -0.803 57.548 58.200 0.253 0.000 0.953 74 S CB 1.961 65.364 63.200 0.338 0.000 1.107 74 S HN 0.548 nan 8.310 nan 0.000 0.503 75 G N 0.080 109.019 108.800 0.231 0.000 2.684 75 G HA2 0.655 4.615 3.960 -0.000 0.000 0.290 75 G HA3 0.655 4.615 3.960 -0.000 0.000 0.290 75 G C -2.193 172.691 174.900 -0.026 0.000 1.425 75 G CA -0.665 44.422 45.100 -0.021 0.000 0.822 75 G HN 0.560 nan 8.290 nan 0.000 0.482 76 F N 0.614 120.176 119.950 -0.648 0.000 2.467 76 F HA 0.765 5.292 4.527 -0.000 0.000 0.336 76 F C -1.455 173.727 175.800 -1.030 0.000 1.123 76 F CA -1.170 56.280 58.000 -0.918 0.000 0.964 76 F CB 1.369 39.663 39.000 -1.177 0.000 1.136 76 F HN 0.269 nan 8.300 nan 0.000 0.447 77 F N 6.582 125.744 119.950 -1.314 0.000 2.477 77 F HA 0.518 5.045 4.527 0.000 0.000 0.335 77 F C -0.451 174.657 175.800 -1.153 0.000 1.130 77 F CA -1.240 56.085 58.000 -1.124 0.000 0.948 77 F CB 1.918 40.170 39.000 -1.247 0.000 1.154 77 F HN 0.315 nan 8.300 nan 0.000 0.439 78 V N 3.362 122.893 119.914 -0.638 0.000 2.459 78 V HA 0.389 4.509 4.120 -0.000 0.000 0.295 78 V C 0.746 176.744 176.094 -0.159 0.000 1.029 78 V CA -0.216 61.821 62.300 -0.438 0.000 0.874 78 V CB 1.765 33.358 31.823 -0.383 0.000 0.985 78 V HN 0.951 nan 8.190 nan 0.000 0.438 79 E N 4.577 124.727 120.200 -0.085 0.000 2.023 79 E HA -0.151 4.199 4.350 -0.000 0.000 0.196 79 E C 1.927 178.524 176.600 -0.005 0.000 1.003 79 E CA 2.059 58.456 56.400 -0.006 0.000 0.809 79 E CB -0.135 29.579 29.700 0.023 0.000 0.755 79 E HN 1.025 nan 8.360 nan 0.000 0.449 80 A N 0.581 123.394 122.820 -0.013 0.000 2.076 80 A HA -0.109 4.211 4.320 -0.000 0.000 0.220 80 A C 1.854 179.426 177.584 -0.020 0.000 1.160 80 A CA 0.973 53.003 52.037 -0.011 0.000 0.653 80 A CB -0.379 18.615 19.000 -0.009 0.000 0.801 80 A HN 0.311 nan 8.150 nan 0.000 0.455 81 L N -0.864 120.347 121.223 -0.020 0.000 2.685 81 L HA 0.139 4.479 4.340 -0.000 0.000 0.233 81 L C -0.059 176.818 176.870 0.012 0.000 1.173 81 L CA -0.288 54.534 54.840 -0.030 0.000 0.961 81 L CB -0.472 41.587 42.059 -0.000 0.000 1.217 81 L HN 0.335 nan 8.230 nan 0.000 0.478 82 N N 1.248 119.960 118.700 0.020 0.000 2.747 82 N HA -0.215 4.525 4.740 -0.000 0.000 0.249 82 N C 1.095 176.662 175.510 0.094 0.000 1.107 82 N CA 1.004 54.083 53.050 0.048 0.000 0.707 82 N CB -1.150 37.358 38.487 0.036 0.000 1.054 82 N HN 0.703 nan 8.380 nan 0.000 0.555 83 G N -0.193 108.660 108.800 0.089 0.000 2.345 83 G HA2 -0.337 3.623 3.960 -0.000 0.000 0.218 83 G HA3 -0.337 3.623 3.960 -0.000 0.000 0.218 83 G C 0.144 175.060 174.900 0.027 0.000 1.058 83 G CA 0.119 45.312 45.100 0.155 0.000 0.632 83 G HN 0.499 nan 8.290 nan 0.000 0.508 84 F N 3.936 123.824 119.950 -0.105 0.000 2.642 84 F HA 0.365 4.892 4.527 -0.001 0.000 0.371 84 F C -0.638 174.983 175.800 -0.299 0.000 1.120 84 F CA -0.054 57.863 58.000 -0.139 0.000 1.331 84 F CB 1.007 39.975 39.000 -0.053 0.000 1.044 84 F HN 0.023 nan 8.300 nan 0.000 0.594 85 P HA 0.118 nan 4.420 nan 0.000 0.227 85 P C 0.963 177.869 177.300 -0.656 0.000 1.161 85 P CA 1.412 63.892 63.100 -1.032 0.000 0.788 85 P CB -0.100 31.140 31.700 -0.768 0.000 0.822 86 G N 0.193 108.403 108.800 -0.983 0.000 2.634 86 G HA2 -0.398 3.562 3.960 -0.000 0.000 0.309 86 G HA3 -0.398 3.562 3.960 -0.000 0.000 0.309 86 G C 1.286 175.628 174.900 -0.929 0.000 1.265 86 G CA 1.197 45.427 45.100 -1.450 0.000 0.998 86 G HN 0.361 nan 8.290 nan 0.000 0.551 87 T N -0.811 113.321 114.554 -0.702 0.000 3.098 87 T HA 0.064 4.414 4.350 -0.000 0.000 0.266 87 T C 1.399 175.639 174.700 -0.767 0.000 1.145 87 T CA 2.150 63.864 62.100 -0.644 0.000 1.092 87 T CB -0.311 68.226 68.868 -0.552 0.000 0.908 87 T HN 0.592 nan 8.240 nan 0.000 0.526 88 Y N 0.852 121.053 120.300 -0.165 0.000 2.756 88 Y HA 0.522 5.073 4.550 0.001 0.000 0.300 88 Y C 2.197 178.067 175.900 -0.050 0.000 1.113 88 Y CA -0.915 57.136 58.100 -0.082 0.000 1.291 88 Y CB -0.262 38.152 38.460 -0.076 0.000 1.175 88 Y HN 0.150 nan 8.280 nan 0.000 0.534 89 S N 0.316 115.981 115.700 -0.059 0.000 2.383 89 S HA -0.242 4.228 4.470 -0.000 0.000 0.229 89 S C 2.163 176.896 174.600 0.221 0.000 1.030 89 S CA 1.757 59.995 58.200 0.063 0.000 1.002 89 S CB 0.016 63.250 63.200 0.057 0.000 0.829 89 S HN 0.438 nan 8.310 nan 0.000 0.467 90 K N 1.481 121.978 120.400 0.162 0.000 2.025 90 K HA -0.019 4.301 4.320 -0.000 0.000 0.207 90 K C 1.733 178.413 176.600 0.133 0.000 1.049 90 K CA 1.285 57.648 56.287 0.126 0.000 0.933 90 K CB -0.660 31.899 32.500 0.097 0.000 0.714 90 K HN 0.335 nan 8.250 nan 0.000 0.438 91 F N 0.342 120.316 119.950 0.040 0.000 2.102 91 F HA -0.167 4.360 4.527 -0.001 0.000 0.298 91 F C 1.599 177.418 175.800 0.032 0.000 1.105 91 F CA 1.544 59.563 58.000 0.032 0.000 1.239 91 F CB -0.145 38.885 39.000 0.051 0.000 0.991 91 F HN -0.123 nan 8.300 nan 0.000 0.474 92 V N 0.380 120.349 119.914 0.091 0.000 2.427 92 V HA -0.296 3.824 4.120 -0.000 0.000 0.248 92 V C 2.264 178.337 176.094 -0.036 0.000 1.051 92 V CA 2.010 64.293 62.300 -0.027 0.000 1.048 92 V CB -0.914 30.893 31.823 -0.026 0.000 0.666 92 V HN 0.398 nan 8.190 nan 0.000 0.456 93 Q N 1.350 121.147 119.800 -0.005 0.000 2.167 93 Q HA -0.219 4.121 4.340 -0.000 0.000 0.202 93 Q C 2.102 178.008 176.000 -0.158 0.000 0.970 93 Q CA 2.143 57.842 55.803 -0.173 0.000 0.855 93 Q CB -0.281 28.269 28.738 -0.314 0.000 0.911 93 Q HN 0.859 nan 8.270 nan 0.000 0.438 94 E N -1.394 118.719 120.200 -0.145 0.000 2.442 94 E HA -0.038 4.312 4.350 -0.000 0.000 0.195 94 E C 1.265 177.750 176.600 -0.191 0.000 1.030 94 E CA 1.202 57.515 56.400 -0.145 0.000 0.869 94 E CB 0.030 29.670 29.700 -0.101 0.000 0.857 94 E HN 0.452 nan 8.360 nan 0.000 0.505 95 T N -0.147 114.236 114.554 -0.285 0.000 3.044 95 T HA 0.082 4.432 4.350 -0.000 0.000 0.237 95 T C 2.131 176.740 174.700 -0.151 0.000 1.001 95 T CA 0.531 62.461 62.100 -0.282 0.000 1.160 95 T CB -0.472 68.085 68.868 -0.518 0.000 0.889 95 T HN 0.349 nan 8.240 nan 0.000 0.442 96 I N -1.162 119.345 120.570 -0.106 0.000 4.070 96 I HA 0.578 4.748 4.170 -0.000 0.000 0.328 96 I C 1.204 177.322 176.117 0.000 0.000 1.298 96 I CA -0.113 61.174 61.300 -0.021 0.000 1.173 96 I CB -0.528 37.500 38.000 0.047 0.000 1.051 96 I HN 0.503 nan 8.210 nan 0.000 0.409 97 G N 2.489 111.272 108.800 -0.028 0.000 2.740 97 G HA2 -0.346 3.614 3.960 -0.000 0.000 0.250 97 G HA3 -0.346 3.614 3.960 -0.000 0.000 0.250 97 G C 0.157 175.071 174.900 0.025 0.000 1.358 97 G CA 0.455 45.524 45.100 -0.052 0.000 0.897 97 G HN 0.536 nan 8.290 nan 0.000 0.567 98 N N 0.740 119.430 118.700 -0.018 0.000 2.149 98 N HA -0.171 4.569 4.740 -0.000 0.000 0.188 98 N C 2.122 177.695 175.510 0.105 0.000 1.019 98 N CA 1.630 54.728 53.050 0.079 0.000 0.857 98 N CB -0.139 38.368 38.487 0.033 0.000 0.997 98 N HN 0.722 nan 8.380 nan 0.000 0.426 99 E N 0.819 121.054 120.200 0.058 0.000 2.097 99 E HA -0.178 4.172 4.350 -0.000 0.000 0.196 99 E C 2.089 178.733 176.600 0.074 0.000 1.000 99 E CA 1.430 57.862 56.400 0.054 0.000 0.804 99 E CB -1.074 28.643 29.700 0.028 0.000 0.740 99 E HN 0.426 nan 8.360 nan 0.000 0.454 100 G N 1.938 110.791 108.800 0.089 0.000 2.408 100 G HA2 -0.176 3.784 3.960 -0.000 0.000 0.217 100 G HA3 -0.176 3.784 3.960 -0.000 0.000 0.217 100 G C 1.779 176.771 174.900 0.153 0.000 1.150 100 G CA 1.122 46.288 45.100 0.110 0.000 0.776 100 G HN 0.433 nan 8.290 nan 0.000 0.542 101 I N -1.468 119.231 120.570 0.214 0.000 2.617 101 I HA 0.116 4.286 4.170 -0.000 0.000 0.256 101 I C 2.100 178.311 176.117 0.157 0.000 1.167 101 I CA 0.838 62.279 61.300 0.235 0.000 1.469 101 I CB -0.054 38.144 38.000 0.330 0.000 1.098 101 I HN -0.029 nan 8.210 nan 0.000 0.436 102 L N 1.017 122.321 121.223 0.135 0.000 2.093 102 L HA -0.058 4.282 4.340 -0.000 0.000 0.208 102 L C 2.499 179.409 176.870 0.066 0.000 1.085 102 L CA 1.649 56.547 54.840 0.097 0.000 0.755 102 L CB -1.276 40.834 42.059 0.085 0.000 0.904 102 L HN 0.376 nan 8.230 nan 0.000 0.435 103 K N -1.209 119.227 120.400 0.060 0.000 2.103 103 K HA -0.137 4.183 4.320 -0.000 0.000 0.204 103 K C 1.992 178.606 176.600 0.025 0.000 1.052 103 K CA 0.704 57.013 56.287 0.037 0.000 0.945 103 K CB -0.007 32.512 32.500 0.032 0.000 0.722 103 K HN 0.062 nan 8.250 nan 0.000 0.443 104 L N 1.086 122.326 121.223 0.029 0.000 2.131 104 L HA -0.101 4.239 4.340 -0.000 0.000 0.210 104 L C 1.750 178.621 176.870 0.002 0.000 1.092 104 L CA 1.554 56.393 54.840 -0.002 0.000 0.759 104 L CB -0.358 41.694 42.059 -0.010 0.000 0.903 104 L HN 0.237 nan 8.230 nan 0.000 0.435 105 L N -1.145 120.095 121.223 0.028 0.000 2.558 105 L HA 0.032 4.372 4.340 -0.000 0.000 0.225 105 L C 0.682 177.565 176.870 0.022 0.000 1.128 105 L CA -0.239 54.617 54.840 0.027 0.000 0.868 105 L CB -0.136 41.952 42.059 0.050 0.000 1.006 105 L HN 0.206 nan 8.230 nan 0.000 0.454 106 E N 0.256 120.468 120.200 0.020 0.000 2.502 106 E HA 0.018 4.368 4.350 -0.000 0.000 0.261 106 E C 1.204 177.810 176.600 0.009 0.000 0.974 106 E CA 0.721 57.130 56.400 0.016 0.000 0.936 106 E CB 0.324 30.032 29.700 0.013 0.000 0.926 106 E HN 0.336 nan 8.360 nan 0.000 0.459 107 G N 2.850 111.655 108.800 0.009 0.000 2.196 107 G HA2 -0.308 3.652 3.960 -0.000 0.000 0.268 107 G HA3 -0.308 3.652 3.960 -0.000 0.000 0.268 107 G C 0.029 174.932 174.900 0.004 0.000 0.975 107 G CA 0.360 45.463 45.100 0.005 0.000 0.648 107 G HN 0.372 nan 8.290 nan 0.000 0.538 108 K N 0.303 120.706 120.400 0.005 0.000 2.172 108 K HA 0.397 4.717 4.320 -0.000 0.000 0.276 108 K C 0.390 176.994 176.600 0.007 0.000 1.013 108 K CA -0.345 55.944 56.287 0.004 0.000 0.913 108 K CB 1.665 34.167 32.500 0.003 0.000 1.055 108 K HN 0.098 nan 8.250 nan 0.000 0.461 109 D N 0.596 120.999 120.400 0.005 0.000 2.355 109 D HA -0.083 4.557 4.640 -0.000 0.000 0.206 109 D C 0.046 176.350 176.300 0.007 0.000 1.010 109 D CA 0.420 54.424 54.000 0.006 0.000 0.875 109 D CB 0.298 41.100 40.800 0.004 0.000 0.966 109 D HN 0.359 nan 8.370 nan 0.000 0.512 110 N N 0.997 119.700 118.700 0.006 0.000 2.482 110 N HA 0.052 4.792 4.740 -0.000 0.000 0.242 110 N C -0.141 175.375 175.510 0.010 0.000 1.100 110 N CA 0.089 53.144 53.050 0.007 0.000 0.946 110 N CB 0.108 38.598 38.487 0.006 0.000 1.227 110 N HN -0.017 nan 8.380 nan 0.000 0.508 111 R N 2.020 122.528 120.500 0.013 0.000 2.480 111 R HA 0.159 4.499 4.340 -0.000 0.000 0.277 111 R C -0.478 175.836 176.300 0.023 0.000 1.008 111 R CA -0.394 55.719 56.100 0.021 0.000 1.090 111 R CB -0.209 30.106 30.300 0.025 0.000 1.234 111 R HN 0.435 nan 8.270 nan 0.000 0.549 112 N N 1.303 120.015 118.700 0.020 0.000 2.513 112 N HA 0.253 4.993 4.740 -0.000 0.000 0.268 112 N C -0.471 175.057 175.510 0.031 0.000 1.180 112 N CA 0.330 53.401 53.050 0.036 0.000 0.948 112 N CB 1.296 39.809 38.487 0.042 0.000 1.083 112 N HN 0.202 nan 8.380 nan 0.000 0.455 113 A N 1.288 124.158 122.820 0.084 0.000 2.599 113 A HA 0.721 5.041 4.320 -0.000 0.000 0.290 113 A C -1.933 175.804 177.584 0.255 0.000 1.101 113 A CA -0.752 51.279 52.037 -0.011 0.000 0.674 113 A CB 1.035 19.907 19.000 -0.215 0.000 1.277 113 A HN 0.686 nan 8.150 nan 0.000 0.419 114 Y N -2.338 117.917 120.300 -0.075 0.000 2.592 114 Y HA 0.785 5.335 4.550 0.000 0.000 0.334 114 Y C -1.608 174.165 175.900 -0.213 0.000 1.136 114 Y CA -1.522 56.592 58.100 0.024 0.000 1.042 114 Y CB 0.711 39.207 38.460 0.061 0.000 1.325 114 Y HN 0.541 nan 8.280 nan 0.000 0.457 115 F N 2.417 122.337 119.950 -0.049 0.000 2.399 115 F HA 0.657 5.183 4.527 -0.000 0.000 0.328 115 F C 0.117 175.928 175.800 0.018 0.000 1.084 115 F CA -0.523 57.331 58.000 -0.243 0.000 1.053 115 F CB 1.879 40.374 39.000 -0.841 0.000 1.209 115 F HN 0.560 nan 8.300 nan 0.000 0.502 116 K N 1.041 121.618 120.400 0.294 0.000 2.498 116 K HA 0.543 4.863 4.320 -0.000 0.000 0.254 116 K C -1.580 175.233 176.600 0.355 0.000 0.933 116 K CA -0.486 56.003 56.287 0.338 0.000 0.806 116 K CB 2.055 34.740 32.500 0.307 0.000 1.301 116 K HN 0.640 nan 8.250 nan 0.000 0.432 117 T N 1.912 116.666 114.554 0.333 0.000 2.876 117 T HA 0.504 4.854 4.350 -0.000 0.000 0.289 117 T C -1.459 173.329 174.700 0.147 0.000 1.014 117 T CA -0.582 61.687 62.100 0.281 0.000 0.986 117 T CB 1.614 70.673 68.868 0.319 0.000 1.021 117 T HN 0.256 nan 8.240 nan 0.000 0.458 118 V N 3.805 123.776 119.914 0.094 0.000 2.482 118 V HA 0.481 4.601 4.120 -0.000 0.000 0.295 118 V C -0.518 175.550 176.094 -0.042 0.000 1.026 118 V CA -0.753 61.558 62.300 0.017 0.000 0.856 118 V CB 1.584 33.416 31.823 0.015 0.000 1.001 118 V HN 0.793 nan 8.190 nan 0.000 0.424 119 I N 3.861 124.358 120.570 -0.122 0.000 2.342 119 I HA 0.539 4.709 4.170 -0.000 0.000 0.291 119 I C 0.982 177.005 176.117 -0.157 0.000 1.010 119 I CA 0.171 61.324 61.300 -0.244 0.000 1.308 119 I CB 1.450 39.118 38.000 -0.553 0.000 1.400 119 I HN 0.726 nan 8.210 nan 0.000 0.488 120 G N 5.982 114.690 108.800 -0.153 0.000 2.329 120 G HA2 0.318 4.278 3.960 -0.000 0.000 0.309 120 G HA3 0.318 4.278 3.960 -0.000 0.000 0.309 120 G C -1.352 173.484 174.900 -0.106 0.000 1.110 120 G CA -0.245 44.779 45.100 -0.127 0.000 0.923 120 G HN 0.500 nan 8.290 nan 0.000 0.430 121 Y N 2.072 122.278 120.300 -0.156 0.000 2.360 121 Y HA 0.595 5.145 4.550 0.000 0.000 0.337 121 Y C -0.435 175.435 175.900 -0.050 0.000 1.039 121 Y CA -1.146 56.905 58.100 -0.081 0.000 1.109 121 Y CB 1.879 40.382 38.460 0.071 0.000 1.201 121 Y HN 0.601 nan 8.280 nan 0.000 0.458 122 C N 6.843 125.679 119.300 -0.774 0.000 2.608 122 C HA 0.519 4.979 4.460 -0.000 0.000 0.325 122 C C -1.036 173.526 174.990 -0.713 0.000 1.147 122 C CA -0.398 58.293 59.018 -0.546 0.000 1.359 122 C CB 0.707 28.255 27.740 -0.321 0.000 1.912 122 C HN 1.002 nan 8.230 nan 0.000 0.466 123 D N 1.089 121.177 120.400 -0.520 0.000 2.621 123 D HA 0.340 4.980 4.640 -0.000 0.000 0.255 123 D C 0.871 176.750 176.300 -0.701 0.000 1.122 123 D CA -0.262 53.535 54.000 -0.339 0.000 1.096 123 D CB 1.276 42.151 40.800 0.125 0.000 1.282 123 D HN 0.721 nan 8.370 nan 0.000 0.619 124 E N 0.043 120.107 120.200 -0.226 0.000 2.478 124 E HA -0.097 4.253 4.350 -0.000 0.000 0.198 124 E C 0.418 176.959 176.600 -0.098 0.000 1.046 124 E CA 0.655 57.009 56.400 -0.077 0.000 0.870 124 E CB 0.094 29.888 29.700 0.157 0.000 0.818 124 E HN 0.207 nan 8.360 nan 0.000 0.527 125 N N 0.856 119.501 118.700 -0.091 0.000 2.349 125 N HA 0.106 4.846 4.740 -0.000 0.000 0.180 125 N C 1.017 176.490 175.510 -0.063 0.000 1.024 125 N CA 1.417 54.453 53.050 -0.024 0.000 0.869 125 N CB 0.955 39.482 38.487 0.066 0.000 1.022 125 N HN 0.368 nan 8.380 nan 0.000 0.433 126 G N -0.541 108.189 108.800 -0.117 0.000 2.356 126 G HA2 0.150 4.110 3.960 -0.000 0.000 0.266 126 G HA3 0.150 4.110 3.960 -0.000 0.000 0.266 126 G C -1.760 173.081 174.900 -0.097 0.000 1.312 126 G CA -0.558 44.469 45.100 -0.122 0.000 0.922 126 G HN -0.042 nan 8.290 nan 0.000 0.480 127 V N 1.126 120.998 119.914 -0.070 0.000 2.630 127 V HA 0.886 5.006 4.120 -0.000 0.000 0.305 127 V C -0.225 175.837 176.094 -0.053 0.000 1.046 127 V CA -0.779 61.484 62.300 -0.061 0.000 0.934 127 V CB 1.631 33.400 31.823 -0.091 0.000 1.003 127 V HN 0.712 nan 8.190 nan 0.000 0.451 128 R N 3.429 123.881 120.500 -0.080 0.000 2.574 128 R HA 0.618 4.958 4.340 -0.000 0.000 0.288 128 R C -1.498 174.460 176.300 -0.569 0.000 1.004 128 R CA -0.571 55.328 56.100 -0.335 0.000 0.895 128 R CB 2.024 32.089 30.300 -0.392 0.000 1.191 128 R HN 0.604 nan 8.270 nan 0.000 0.444 129 L N 3.373 124.162 121.223 -0.723 0.000 2.325 129 L HA 0.625 4.965 4.340 -0.000 0.000 0.278 129 L C -0.750 175.515 176.870 -1.009 0.000 1.023 129 L CA -0.729 53.728 54.840 -0.638 0.000 0.811 129 L CB 1.002 42.868 42.059 -0.321 0.000 1.249 129 L HN 0.377 nan 8.230 nan 0.000 0.431 130 F N 1.444 121.291 119.950 -0.171 0.000 2.539 130 F HA 0.504 5.031 4.527 -0.000 0.000 0.318 130 F C -0.134 175.598 175.800 -0.114 0.000 1.135 130 F CA -0.870 57.047 58.000 -0.138 0.000 0.915 130 F CB 1.759 40.661 39.000 -0.164 0.000 1.176 130 F HN 0.257 nan 8.300 nan 0.000 0.440 131 K N 1.645 122.086 120.400 0.067 0.000 2.281 131 K HA 0.925 5.245 4.320 -0.000 0.000 0.242 131 K C -0.532 176.126 176.600 0.097 0.000 0.971 131 K CA -1.288 55.033 56.287 0.057 0.000 0.834 131 K CB 2.764 35.272 32.500 0.014 0.000 1.181 131 K HN 0.791 nan 8.250 nan 0.000 0.435 132 G N 1.220 110.098 108.800 0.130 0.000 2.667 132 G HA2 0.727 4.687 3.960 -0.000 0.000 0.298 132 G HA3 0.727 4.687 3.960 -0.000 0.000 0.298 132 G C -1.212 173.824 174.900 0.227 0.000 1.377 132 G CA -0.679 44.527 45.100 0.177 0.000 0.964 132 G HN 0.485 nan 8.290 nan 0.000 0.493 133 I N 0.520 121.227 120.570 0.228 0.000 2.722 133 I HA 0.367 4.537 4.170 -0.000 0.000 0.292 133 I C -0.947 175.345 176.117 0.292 0.000 1.267 133 I CA -1.023 60.423 61.300 0.244 0.000 1.036 133 I CB 2.785 40.822 38.000 0.061 0.000 1.281 133 I HN 0.247 nan 8.210 nan 0.000 0.423 134 V N 5.498 125.658 119.914 0.411 0.000 2.443 134 V HA 0.443 4.563 4.120 -0.000 0.000 0.293 134 V C -0.106 176.312 176.094 0.540 0.000 1.021 134 V CA -0.885 61.704 62.300 0.481 0.000 0.848 134 V CB 1.666 33.911 31.823 0.703 0.000 0.998 134 V HN 0.552 nan 8.190 nan 0.000 0.424 135 K N 2.579 123.209 120.400 0.383 0.000 2.098 135 K HA 0.870 5.190 4.320 -0.000 0.000 0.257 135 K C 0.461 177.267 176.600 0.343 0.000 0.999 135 K CA -0.029 56.476 56.287 0.364 0.000 0.924 135 K CB 2.148 34.739 32.500 0.151 0.000 1.028 135 K HN 0.931 nan 8.250 nan 0.000 0.466 136 G N 0.310 109.263 108.800 0.255 0.000 2.435 136 G HA2 0.332 4.292 3.960 -0.000 0.000 0.228 136 G HA3 0.332 4.292 3.960 -0.000 0.000 0.228 136 G C -1.546 173.312 174.900 -0.070 0.000 1.198 136 G CA -0.743 44.293 45.100 -0.106 0.000 0.948 136 G HN 0.553 nan 8.290 nan 0.000 0.487 137 R N -1.217 119.136 120.500 -0.246 0.000 2.764 137 R HA 0.731 5.071 4.340 -0.000 0.000 0.270 137 R C -1.483 174.804 176.300 -0.022 0.000 1.014 137 R CA -0.879 55.181 56.100 -0.067 0.000 0.904 137 R CB 1.808 32.069 30.300 -0.066 0.000 1.236 137 R HN 0.414 nan 8.270 nan 0.000 0.466 138 V N 1.272 121.234 119.914 0.080 0.000 2.465 138 V HA 0.189 4.309 4.120 -0.000 0.000 0.279 138 V C 0.629 176.771 176.094 0.080 0.000 1.045 138 V CA -0.443 61.948 62.300 0.152 0.000 0.938 138 V CB 1.419 33.350 31.823 0.180 0.000 0.986 138 V HN 0.818 nan 8.190 nan 0.000 0.467 139 S N 2.641 118.392 115.700 0.084 0.000 2.573 139 S HA 0.021 4.491 4.470 -0.000 0.000 0.277 139 S C 1.392 176.028 174.600 0.061 0.000 1.346 139 S CA -0.174 58.059 58.200 0.055 0.000 1.034 139 S CB 0.529 63.768 63.200 0.064 0.000 0.879 139 S HN 0.959 nan 8.310 nan 0.000 0.528 140 E N 2.360 122.585 120.200 0.042 0.000 2.427 140 E HA -0.006 4.344 4.350 -0.000 0.000 0.196 140 E C 0.326 176.952 176.600 0.043 0.000 1.028 140 E CA 0.491 56.914 56.400 0.040 0.000 0.864 140 E CB -0.085 29.632 29.700 0.027 0.000 0.813 140 E HN 0.804 nan 8.360 nan 0.000 0.514 141 E N -0.061 120.167 120.200 0.046 0.000 2.416 141 E HA 0.283 4.633 4.350 -0.000 0.000 0.280 141 E C -1.174 175.455 176.600 0.050 0.000 1.055 141 E CA -0.851 55.575 56.400 0.044 0.000 0.825 141 E CB 0.493 30.212 29.700 0.032 0.000 1.312 141 E HN -0.016 nan 8.360 nan 0.000 0.452 142 I N 1.407 122.004 120.570 0.045 0.000 2.556 142 I HA 0.179 4.349 4.170 -0.000 0.000 0.284 142 I C 0.264 176.404 176.117 0.038 0.000 1.114 142 I CA 0.282 61.609 61.300 0.045 0.000 1.418 142 I CB 0.313 38.334 38.000 0.034 0.000 1.394 142 I HN 0.285 nan 8.210 nan 0.000 0.552 143 R N 4.534 125.062 120.500 0.046 0.000 2.510 143 R HA 0.517 4.857 4.340 -0.000 0.000 0.294 143 R C -1.294 175.033 176.300 0.046 0.000 1.056 143 R CA -0.567 55.557 56.100 0.041 0.000 0.918 143 R CB 2.101 32.428 30.300 0.046 0.000 1.187 143 R HN 0.597 nan 8.270 nan 0.000 0.437 144 S N 1.387 117.098 115.700 0.018 0.000 2.546 144 S HA 0.422 4.892 4.470 -0.000 0.000 0.274 144 S C -0.375 174.194 174.600 -0.052 0.000 1.121 144 S CA -0.633 57.562 58.200 -0.007 0.000 0.887 144 S CB 1.809 64.988 63.200 -0.036 0.000 1.094 144 S HN 0.651 nan 8.310 nan 0.000 0.474 145 K N 1.361 121.692 120.400 -0.116 0.000 2.447 145 K HA 0.403 4.723 4.320 -0.000 0.000 0.205 145 K C 0.906 177.191 176.600 -0.524 0.000 1.059 145 K CA 0.598 56.746 56.287 -0.231 0.000 1.065 145 K CB 0.849 33.277 32.500 -0.121 0.000 0.885 145 K HN 0.961 nan 8.250 nan 0.000 0.545 146 G N 0.109 108.645 108.800 -0.440 0.000 2.184 146 G HA2 -0.241 3.719 3.960 -0.000 0.000 0.206 146 G HA3 -0.241 3.719 3.960 -0.000 0.000 0.206 146 G C -0.397 174.186 174.900 -0.528 0.000 0.995 146 G CA -0.330 44.487 45.100 -0.472 0.000 0.651 146 G HN 0.147 nan 8.290 nan 0.000 0.511 147 Y N 0.547 120.744 120.300 -0.171 0.000 2.374 147 Y HA 0.574 5.123 4.550 -0.000 0.000 0.322 147 Y C 1.321 177.014 175.900 -0.346 0.000 1.275 147 Y CA 0.000 57.956 58.100 -0.240 0.000 1.307 147 Y CB 0.633 39.015 38.460 -0.131 0.000 1.282 147 Y HN 1.258 nan 8.280 nan 0.000 0.509 148 G N 0.455 109.083 108.800 -0.287 0.000 2.804 148 G HA2 -0.173 3.787 3.960 -0.000 0.000 0.230 148 G HA3 -0.173 3.787 3.960 -0.000 0.000 0.230 148 G C -1.267 173.201 174.900 -0.721 0.000 1.386 148 G CA -0.552 44.350 45.100 -0.331 0.000 0.875 148 G HN 0.571 nan 8.290 nan 0.000 0.557 149 F N -0.874 119.094 119.950 0.030 0.000 2.711 149 F HA 0.668 5.195 4.527 0.000 0.000 0.313 149 F C 1.047 176.840 175.800 -0.011 0.000 1.141 149 F CA 0.582 58.583 58.000 0.001 0.000 0.941 149 F CB 1.221 40.212 39.000 -0.014 0.000 1.349 149 F HN 2.090 nan 8.300 nan 0.000 0.464 150 A N 0.290 123.195 122.820 0.143 0.000 5.150 150 A HA -0.366 3.954 4.320 -0.000 0.000 0.324 150 A C 0.622 178.077 177.584 -0.216 0.000 1.862 150 A CA 2.126 54.083 52.037 -0.134 0.000 0.710 150 A CB -1.995 16.939 19.000 -0.110 0.000 1.367 150 A HN 0.959 nan 8.150 nan 0.000 0.380 151 Y N 1.422 121.728 120.300 0.010 0.000 2.502 151 Y HA 0.142 4.692 4.550 -0.000 0.000 0.295 151 Y C 1.793 177.726 175.900 0.054 0.000 1.193 151 Y CA 0.603 58.618 58.100 -0.142 0.000 1.295 151 Y CB -0.156 37.851 38.460 -0.755 0.000 1.059 151 Y HN 0.494 nan 8.280 nan 0.000 0.514 152 D N -0.112 120.468 120.400 0.301 0.000 2.221 152 D HA -0.162 4.478 4.640 -0.000 0.000 0.204 152 D C 1.943 178.435 176.300 0.319 0.000 0.982 152 D CA 1.732 55.969 54.000 0.395 0.000 0.857 152 D CB -0.227 40.738 40.800 0.276 0.000 0.934 152 D HN 0.378 nan 8.370 nan 0.000 0.475 153 S N -0.099 115.713 115.700 0.186 0.000 2.671 153 S HA 0.050 4.520 4.470 -0.000 0.000 0.220 153 S C 1.503 176.183 174.600 0.134 0.000 0.951 153 S CA -0.278 58.005 58.200 0.139 0.000 0.932 153 S CB -0.619 62.625 63.200 0.072 0.000 0.777 153 S HN 0.521 nan 8.310 nan 0.000 0.508 154 I N -3.832 116.841 120.570 0.172 0.000 4.310 154 I HA 0.576 4.746 4.170 -0.000 0.000 0.328 154 I C -0.403 175.848 176.117 0.224 0.000 1.406 154 I CA -0.841 60.557 61.300 0.164 0.000 1.174 154 I CB 0.264 38.363 38.000 0.166 0.000 1.279 154 I HN 0.155 nan 8.210 nan 0.000 0.471 155 F N 3.168 123.159 119.950 0.069 0.000 2.411 155 F HA 0.667 5.194 4.527 0.000 0.000 0.352 155 F C -0.673 175.089 175.800 -0.064 0.000 1.123 155 F CA -0.797 57.233 58.000 0.051 0.000 1.044 155 F CB 1.357 40.447 39.000 0.149 0.000 1.135 155 F HN -0.120 nan 8.300 nan 0.000 0.461 156 I N 9.327 129.528 120.570 -0.616 0.000 2.328 156 I HA 0.299 4.469 4.170 -0.000 0.000 0.287 156 I C -1.886 173.678 176.117 -0.923 0.000 1.012 156 I CA -2.190 58.794 61.300 -0.527 0.000 1.195 156 I CB 1.057 38.900 38.000 -0.262 0.000 1.350 156 I HN 0.460 nan 8.210 nan 0.000 0.464 157 P HA -0.002 nan 4.420 nan 0.000 0.278 157 P C 0.585 177.729 177.300 -0.260 0.000 1.268 157 P CA -0.002 62.750 63.100 -0.579 0.000 0.813 157 P CB 0.662 32.278 31.700 -0.141 0.000 1.180 158 E N -0.072 120.105 120.200 -0.039 0.000 2.083 158 E HA -0.259 4.091 4.350 -0.000 0.000 0.233 158 E C 0.514 177.095 176.600 -0.032 0.000 0.899 158 E CA 1.808 58.212 56.400 0.006 0.000 0.885 158 E CB -0.530 29.211 29.700 0.068 0.000 0.866 158 E HN 0.468 nan 8.360 nan 0.000 0.569 159 E N 0.743 120.939 120.200 -0.006 0.000 3.351 159 E HA 0.179 4.529 4.350 -0.000 0.000 0.220 159 E C -1.452 175.141 176.600 -0.011 0.000 1.150 159 E CA 0.018 56.410 56.400 -0.012 0.000 1.359 159 E CB 0.371 30.073 29.700 0.003 0.000 1.365 159 E HN 0.141 nan 8.360 nan 0.000 0.434 160 E N -0.506 119.676 120.200 -0.029 0.000 2.303 160 E HA 0.412 4.762 4.350 -0.000 0.000 0.254 160 E C 0.155 176.738 176.600 -0.028 0.000 0.979 160 E CA -0.517 55.874 56.400 -0.014 0.000 0.843 160 E CB 0.832 30.532 29.700 0.000 0.000 1.245 160 E HN -0.062 nan 8.360 nan 0.000 0.413 161 E N -0.475 119.720 120.200 -0.009 0.000 2.562 161 E HA 0.207 4.557 4.350 -0.000 0.000 0.214 161 E C -0.523 176.077 176.600 0.000 0.000 0.979 161 E CA 0.048 56.442 56.400 -0.009 0.000 1.002 161 E CB 0.632 30.333 29.700 0.002 0.000 1.048 161 E HN 0.162 nan 8.360 nan 0.000 0.488 162 R N -0.038 120.470 120.500 0.013 0.000 2.732 162 R HA 0.450 4.790 4.340 -0.000 0.000 0.278 162 R C 0.068 176.391 176.300 0.038 0.000 0.976 162 R CA -0.427 55.697 56.100 0.040 0.000 0.963 162 R CB 1.439 31.781 30.300 0.071 0.000 1.150 162 R HN 0.032 nan 8.270 nan 0.000 0.478 163 T N -1.516 113.080 114.554 0.070 0.000 2.754 163 T HA 0.133 4.483 4.350 -0.000 0.000 0.286 163 T C 1.021 175.865 174.700 0.241 0.000 0.997 163 T CA -0.470 61.686 62.100 0.093 0.000 0.982 163 T CB 0.327 69.269 68.868 0.123 0.000 1.027 163 T HN 0.288 nan 8.240 nan 0.000 0.529 164 F N 0.942 121.020 119.950 0.214 0.000 2.171 164 F HA 0.095 4.621 4.527 -0.000 0.000 0.300 164 F C 2.830 178.720 175.800 0.151 0.000 1.090 164 F CA 0.678 58.797 58.000 0.198 0.000 1.293 164 F CB -1.467 37.688 39.000 0.258 0.000 1.013 164 F HN 0.781 nan 8.300 nan 0.000 0.486 165 A N -0.719 122.307 122.820 0.344 0.000 2.168 165 A HA -0.109 4.211 4.320 -0.000 0.000 0.215 165 A C 1.814 179.575 177.584 0.296 0.000 1.152 165 A CA 1.108 53.283 52.037 0.229 0.000 0.716 165 A CB -0.629 18.438 19.000 0.112 0.000 0.794 165 A HN 0.445 nan 8.150 nan 0.000 0.465 166 E N -1.050 119.330 120.200 0.300 0.000 2.481 166 E HA 0.228 4.578 4.350 -0.000 0.000 0.198 166 E C -0.221 176.575 176.600 0.328 0.000 1.027 166 E CA -0.132 56.449 56.400 0.301 0.000 0.900 166 E CB 0.254 30.054 29.700 0.167 0.000 0.993 166 E HN 0.603 nan 8.360 nan 0.000 0.482 167 M N 0.756 120.492 119.600 0.226 0.000 2.508 167 M HA 0.279 4.759 4.480 -0.000 0.000 0.327 167 M C -0.090 175.835 176.300 -0.626 0.000 1.160 167 M CA -0.616 54.640 55.300 -0.073 0.000 0.980 167 M CB 1.957 34.593 32.600 0.060 0.000 1.693 167 M HN -0.165 nan 8.290 nan 0.000 0.452 168 T N -0.314 113.783 114.554 -0.762 0.000 2.868 168 T HA 0.136 4.486 4.350 -0.000 0.000 0.292 168 T C 1.332 175.754 174.700 -0.463 0.000 1.028 168 T CA -0.649 60.880 62.100 -0.951 0.000 1.059 168 T CB 0.726 69.264 68.868 -0.549 0.000 0.991 168 T HN 0.760 nan 8.240 nan 0.000 0.531 169 T N 1.306 115.648 114.554 -0.353 0.000 2.685 169 T HA -0.214 4.136 4.350 -0.000 0.000 0.268 169 T C 1.987 176.586 174.700 -0.167 0.000 1.034 169 T CA 1.719 63.694 62.100 -0.209 0.000 1.149 169 T CB -0.340 68.450 68.868 -0.131 0.000 0.860 169 T HN 0.805 nan 8.240 nan 0.000 0.449 170 E N 2.042 122.152 120.200 -0.150 0.000 2.015 170 E HA -0.196 4.154 4.350 -0.000 0.000 0.191 170 E C 2.089 178.634 176.600 -0.092 0.000 0.991 170 E CA 1.239 57.578 56.400 -0.102 0.000 0.802 170 E CB -0.684 28.965 29.700 -0.085 0.000 0.759 170 E HN 0.552 nan 8.360 nan 0.000 0.447 171 E N 1.299 121.432 120.200 -0.111 0.000 2.169 171 E HA -0.194 4.156 4.350 -0.000 0.000 0.202 171 E C 1.268 177.854 176.600 -0.024 0.000 1.016 171 E CA 1.928 58.288 56.400 -0.068 0.000 0.817 171 E CB -0.023 29.624 29.700 -0.089 0.000 0.736 171 E HN 0.319 nan 8.360 nan 0.000 0.462 172 K N -0.242 120.126 120.400 -0.054 0.000 2.684 172 K HA 0.230 4.550 4.320 -0.000 0.000 0.215 172 K C 1.136 177.713 176.600 -0.037 0.000 1.073 172 K CA 0.018 56.300 56.287 -0.008 0.000 1.197 172 K CB 1.109 33.548 32.500 -0.102 0.000 0.955 172 K HN -0.150 nan 8.250 nan 0.000 0.473 173 S N 1.271 116.953 115.700 -0.030 0.000 2.399 173 S HA -0.146 4.324 4.470 -0.000 0.000 0.231 173 S C 1.503 176.109 174.600 0.009 0.000 1.022 173 S CA 1.525 59.709 58.200 -0.027 0.000 0.983 173 S CB 0.093 63.278 63.200 -0.024 0.000 0.803 173 S HN 0.399 nan 8.310 nan 0.000 0.480 174 Q N 0.688 120.512 119.800 0.040 0.000 2.200 174 Q HA 0.306 4.646 4.340 -0.000 0.000 0.197 174 Q C 1.238 177.309 176.000 0.118 0.000 0.953 174 Q CA 0.706 56.551 55.803 0.069 0.000 0.851 174 Q CB -0.198 28.581 28.738 0.068 0.000 0.938 174 Q HN 0.716 nan 8.270 nan 0.000 0.488 175 I N -0.360 120.309 120.570 0.165 0.000 3.425 175 I HA 0.218 4.388 4.170 -0.000 0.000 0.298 175 I C 0.083 176.402 176.117 0.336 0.000 1.278 175 I CA -0.228 61.248 61.300 0.294 0.000 1.475 175 I CB -0.311 37.935 38.000 0.410 0.000 1.283 175 I HN -0.140 nan 8.210 nan 0.000 0.540 176 S N 0.966 116.770 115.700 0.174 0.000 2.596 176 S HA 0.310 4.780 4.470 -0.000 0.000 0.318 176 S C 0.968 175.624 174.600 0.093 0.000 1.097 176 S CA -0.700 57.526 58.200 0.043 0.000 1.080 176 S CB 0.525 63.653 63.200 -0.119 0.000 0.991 176 S HN 0.660 nan 8.310 nan 0.000 0.471 177 H N 4.461 123.643 119.070 0.187 0.000 2.387 177 H HA 0.076 4.632 4.556 -0.000 0.000 0.299 177 H C 1.932 177.366 175.328 0.177 0.000 1.090 177 H CA 1.206 57.377 56.048 0.205 0.000 1.332 177 H CB -0.098 29.823 29.762 0.265 0.000 1.386 177 H HN 0.516 nan 8.280 nan 0.000 0.516 178 R N 0.969 121.245 120.500 -0.373 0.000 2.081 178 R HA -0.074 4.266 4.340 -0.000 0.000 0.235 178 R C 1.972 178.401 176.300 0.214 0.000 1.131 178 R CA 1.615 57.688 56.100 -0.046 0.000 0.960 178 R CB -0.228 29.982 30.300 -0.150 0.000 0.856 178 R HN 0.341 nan 8.270 nan 0.000 0.436 179 K N 0.896 121.354 120.400 0.097 0.000 2.103 179 K HA -0.011 4.309 4.320 -0.000 0.000 0.204 179 K C 2.081 178.796 176.600 0.192 0.000 1.052 179 K CA 0.902 57.280 56.287 0.152 0.000 0.945 179 K CB 0.046 32.571 32.500 0.041 0.000 0.722 179 K HN 0.038 nan 8.250 nan 0.000 0.443 180 K N 0.438 120.930 120.400 0.153 0.000 2.074 180 K HA -0.152 4.168 4.320 -0.000 0.000 0.209 180 K C 2.198 178.894 176.600 0.160 0.000 1.048 180 K CA 1.530 57.908 56.287 0.151 0.000 0.926 180 K CB -0.281 32.315 32.500 0.160 0.000 0.713 180 K HN 0.174 nan 8.250 nan 0.000 0.444 181 A N 0.657 123.574 122.820 0.163 0.000 1.930 181 A HA -0.121 4.199 4.320 -0.000 0.000 0.217 181 A C 1.954 179.570 177.584 0.053 0.000 1.175 181 A CA 1.189 53.283 52.037 0.096 0.000 0.627 181 A CB -0.575 18.442 19.000 0.029 0.000 0.815 181 A HN 0.184 nan 8.150 nan 0.000 0.443 182 F N 0.542 120.534 119.950 0.071 0.000 2.259 182 F HA -0.054 4.473 4.527 -0.000 0.000 0.298 182 F C 2.439 178.279 175.800 0.067 0.000 1.088 182 F CA 1.371 59.413 58.000 0.069 0.000 1.358 182 F CB 0.020 39.048 39.000 0.046 0.000 1.040 182 F HN 0.248 nan 8.300 nan 0.000 0.505 183 E N 0.145 120.484 120.200 0.232 0.000 2.106 183 E HA -0.174 4.176 4.350 -0.000 0.000 0.192 183 E C 1.945 178.602 176.600 0.095 0.000 0.984 183 E CA 1.005 57.483 56.400 0.130 0.000 0.806 183 E CB -0.323 29.439 29.700 0.102 0.000 0.750 183 E HN 0.368 nan 8.360 nan 0.000 0.458 184 E N 0.670 120.942 120.200 0.121 0.000 2.077 184 E HA -0.139 4.211 4.350 -0.000 0.000 0.193 184 E C 1.809 178.427 176.600 0.031 0.000 0.989 184 E CA 0.589 57.073 56.400 0.139 0.000 0.800 184 E CB -0.665 29.173 29.700 0.230 0.000 0.746 184 E HN 0.344 nan 8.360 nan 0.000 0.452 185 F N 1.418 121.139 119.950 -0.380 0.000 2.186 185 F HA -0.198 4.330 4.527 0.000 0.000 0.299 185 F C 2.293 177.864 175.800 -0.381 0.000 1.090 185 F CA 1.331 58.783 58.000 -0.912 0.000 1.307 185 F CB 0.191 38.723 39.000 -0.780 0.000 1.019 185 F HN -0.038 nan 8.300 nan 0.000 0.489 186 K N 0.833 121.111 120.400 -0.204 0.000 2.211 186 K HA -0.142 4.178 4.320 -0.000 0.000 0.203 186 K C 1.724 178.219 176.600 -0.175 0.000 1.050 186 K CA 1.247 57.404 56.287 -0.216 0.000 0.945 186 K CB -0.019 32.442 32.500 -0.064 0.000 0.732 186 K HN 0.213 nan 8.250 nan 0.000 0.451 187 K N -0.309 120.037 120.400 -0.090 0.000 2.296 187 K HA -0.100 4.220 4.320 -0.000 0.000 0.200 187 K C 1.844 178.426 176.600 -0.030 0.000 1.048 187 K CA 0.828 57.092 56.287 -0.039 0.000 0.966 187 K CB -0.114 32.401 32.500 0.026 0.000 0.754 187 K HN 0.225 nan 8.250 nan 0.000 0.466 188 F N 1.789 121.594 119.950 -0.241 0.000 2.416 188 F HA 0.061 4.588 4.527 0.000 0.000 0.296 188 F C 1.609 177.218 175.800 -0.318 0.000 1.099 188 F CA 0.547 58.419 58.000 -0.214 0.000 1.427 188 F CB 0.041 38.935 39.000 -0.177 0.000 1.079 188 F HN -0.191 nan 8.300 nan 0.000 0.536 189 L N -0.240 120.731 121.223 -0.421 0.000 2.127 189 L HA -0.062 4.278 4.340 -0.000 0.000 0.203 189 L C 2.288 178.952 176.870 -0.342 0.000 1.080 189 L CA 0.639 55.183 54.840 -0.494 0.000 0.768 189 L CB -0.742 41.023 42.059 -0.491 0.000 0.924 189 L HN 0.117 nan 8.230 nan 0.000 0.444 190 L N 0.049 121.124 121.223 -0.248 0.000 2.349 190 L HA -0.232 4.108 4.340 -0.000 0.000 0.220 190 L C 1.436 178.207 176.870 -0.165 0.000 1.130 190 L CA 0.935 55.673 54.840 -0.170 0.000 0.791 190 L CB -0.336 41.653 42.059 -0.118 0.000 0.918 190 L HN 0.298 nan 8.230 nan 0.000 0.444 191 D N -0.995 119.276 120.400 -0.215 0.000 2.354 191 D HA 0.054 4.694 4.640 -0.000 0.000 0.209 191 D C 0.417 176.582 176.300 -0.226 0.000 1.015 191 D CA 0.372 54.257 54.000 -0.192 0.000 0.867 191 D CB 0.269 40.964 40.800 -0.175 0.000 0.933 191 D HN 0.091 nan 8.370 nan 0.000 0.520 192 R N 0.604 120.927 120.500 -0.295 0.000 2.343 192 R HA 0.595 4.935 4.340 -0.000 0.000 0.320 192 R C 0.017 176.208 176.300 -0.181 0.000 0.956 192 R CA -0.276 55.667 56.100 -0.261 0.000 0.836 192 R CB 1.405 31.483 30.300 -0.370 0.000 1.151 192 R HN 0.017 nan 8.270 nan 0.000 0.450 193 I N 0.000 120.494 120.570 -0.126 0.000 2.984 193 I HA 0.000 4.170 4.170 -0.000 0.000 0.288 193 I CA 0.000 61.246 61.300 -0.091 0.000 1.566 193 I CB 0.000 37.952 38.000 -0.080 0.000 1.214 193 I HN 0.000 nan 8.210 nan 0.000 0.494