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 3lnc_1_B DATA FIRST_RESID 0 DATA SEQUENCE SMLKSVGVIL VLSSPSXXXX XTVANKLLEX XXXNIVKSVS VTTRAARKGE DATA SEQUENCE KEGKDYYFVD REEFLRLCSN GEIIEHAEVF GNFYGVPRKN LEDNVDKGVS DATA SEQUENCE TLLVIDWQGA FKFMEMMREH VVSIFIMPPS MEELRRRXXX XXXXXXXXXX DATA SEQUENCE ARLKGAAFEI SHCEAYDYVI VNEDIEETAD RISNILRAEQ MKTCRQVGLR DATA SEQUENCE ELLESRFPIE 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 0 S HA 0.000 nan 4.470 nan 0.000 0.327 0 S C 0.000 174.615 174.600 0.024 0.000 1.055 0 S CA 0.000 58.212 58.200 0.019 0.000 1.107 0 S CB 0.000 63.207 63.200 0.012 0.000 0.593 1 M N 1.603 121.225 119.600 0.037 0.000 2.086 1 M HA 0.177 4.657 4.480 -0.000 0.000 0.261 1 M C -0.029 176.301 176.300 0.049 0.000 1.067 1 M CA 1.730 57.061 55.300 0.051 0.000 1.116 1 M CB -0.042 32.610 32.600 0.088 0.000 1.348 1 M HN 0.601 nan 8.290 nan 0.000 0.407 2 L N 1.146 122.396 121.223 0.044 0.000 2.360 2 L HA 0.449 4.789 4.340 -0.000 0.000 0.271 2 L C 0.255 177.141 176.870 0.026 0.000 1.057 2 L CA -0.928 53.934 54.840 0.037 0.000 0.803 2 L CB 1.122 43.203 42.059 0.035 0.000 1.207 2 L HN 0.024 nan 8.230 nan 0.000 0.445 3 K N 0.982 121.396 120.400 0.024 0.000 2.118 3 K HA 0.507 4.827 4.320 -0.000 0.000 0.267 3 K C 0.236 176.844 176.600 0.014 0.000 0.991 3 K CA -0.435 55.863 56.287 0.017 0.000 0.916 3 K CB 1.227 33.737 32.500 0.016 0.000 1.041 3 K HN 0.752 nan 8.250 nan 0.000 0.455 4 S N 0.132 115.837 115.700 0.009 0.000 2.560 4 S HA 0.379 4.849 4.470 -0.000 0.000 0.284 4 S C 0.082 174.684 174.600 0.002 0.000 1.327 4 S CA -0.488 57.715 58.200 0.005 0.000 1.055 4 S CB 0.550 63.749 63.200 -0.000 0.000 0.868 4 S HN 0.611 nan 8.310 nan 0.000 0.506 5 V N 2.578 122.493 119.914 0.003 0.000 2.680 5 V HA 0.769 4.889 4.120 -0.000 0.000 0.309 5 V C 0.719 176.809 176.094 -0.008 0.000 1.052 5 V CA -0.337 61.965 62.300 0.003 0.000 0.908 5 V CB 2.010 33.844 31.823 0.019 0.000 1.001 5 V HN 1.172 nan 8.190 nan 0.000 0.431 6 G N 2.792 111.577 108.800 -0.025 0.000 2.470 6 G HA2 0.635 4.595 3.960 -0.000 0.000 0.320 6 G HA3 0.635 4.595 3.960 -0.000 0.000 0.320 6 G C -1.315 173.561 174.900 -0.039 0.000 1.245 6 G CA -0.399 44.676 45.100 -0.042 0.000 0.935 6 G HN 0.526 nan 8.290 nan 0.000 0.476 7 V N 2.995 122.897 119.914 -0.020 0.000 2.715 7 V HA 0.429 4.549 4.120 -0.000 0.000 0.310 7 V C -0.089 175.997 176.094 -0.014 0.000 1.054 7 V CA -0.739 61.566 62.300 0.008 0.000 0.928 7 V CB 2.071 33.908 31.823 0.023 0.000 1.007 7 V HN 0.659 nan 8.190 nan 0.000 0.437 8 I N 4.881 125.453 120.570 0.002 0.000 2.287 8 I HA 0.243 4.413 4.170 -0.000 0.000 0.290 8 I C -0.573 175.513 176.117 -0.052 0.000 1.069 8 I CA -0.333 60.936 61.300 -0.051 0.000 1.237 8 I CB 1.012 38.975 38.000 -0.062 0.000 1.418 8 I HN 0.330 nan 8.210 nan 0.000 0.481 9 L N 9.031 130.219 121.223 -0.059 0.000 2.261 9 L HA 0.383 4.723 4.340 -0.000 0.000 0.289 9 L C -0.382 176.457 176.870 -0.052 0.000 1.059 9 L CA -0.089 54.733 54.840 -0.031 0.000 0.816 9 L CB 1.099 43.140 42.059 -0.029 0.000 1.191 9 L HN 0.238 nan 8.230 nan 0.000 0.431 10 V N 7.043 126.950 119.914 -0.012 0.000 2.350 10 V HA 0.401 4.521 4.120 -0.000 0.000 0.276 10 V C 0.106 176.258 176.094 0.096 0.000 1.028 10 V CA -0.510 61.789 62.300 -0.001 0.000 0.860 10 V CB 1.279 33.107 31.823 0.009 0.000 0.990 10 V HN 0.566 nan 8.190 nan 0.000 0.453 11 L N 4.406 125.664 121.223 0.059 0.000 2.322 11 L HA 0.681 5.021 4.340 -0.000 0.000 0.281 11 L C -0.007 176.885 176.870 0.036 0.000 1.014 11 L CA -0.109 54.763 54.840 0.053 0.000 0.815 11 L CB 1.973 44.022 42.059 -0.016 0.000 1.247 11 L HN 0.571 nan 8.230 nan 0.000 0.421 12 S N 0.897 116.578 115.700 -0.032 0.000 2.568 12 S HA 0.784 5.254 4.470 -0.000 0.000 0.293 12 S C -0.509 173.691 174.600 -0.666 0.000 1.089 12 S CA -0.699 57.379 58.200 -0.203 0.000 0.945 12 S CB 2.279 65.490 63.200 0.019 0.000 1.077 12 S HN 0.765 nan 8.310 nan 0.000 0.485 13 S N 0.714 116.093 115.700 -0.534 0.000 2.732 13 S HA 0.797 5.267 4.470 -0.000 0.000 0.293 13 S C -3.397 171.052 174.600 -0.251 0.000 1.159 13 S CA -1.792 56.050 58.200 -0.597 0.000 0.847 13 S CB 0.552 63.585 63.200 -0.278 0.000 1.169 13 S HN 0.345 nan 8.310 nan 0.000 0.501 14 P HA 0.330 nan 4.420 nan 0.000 0.268 14 P C -0.315 177.020 177.300 0.058 0.000 1.204 14 P CA 0.022 63.191 63.100 0.115 0.000 0.768 14 P CB 0.447 32.226 31.700 0.130 0.000 0.842 22 V N 2.744 122.640 119.914 -0.031 0.000 2.307 22 V HA 0.131 4.251 4.120 -0.000 0.000 0.245 22 V C 3.350 179.423 176.094 -0.036 0.000 1.045 22 V CA 2.680 64.960 62.300 -0.033 0.000 1.024 22 V CB -1.102 30.698 31.823 -0.039 0.000 0.651 22 V HN 0.877 nan 8.190 nan 0.000 0.449 23 A N 0.832 123.627 122.820 -0.041 0.000 1.869 23 A HA -0.326 3.994 4.320 -0.000 0.000 0.218 23 A C 2.077 179.636 177.584 -0.042 0.000 1.203 23 A CA 2.502 54.512 52.037 -0.045 0.000 0.638 23 A CB -0.930 18.038 19.000 -0.053 0.000 0.831 23 A HN 0.594 nan 8.150 nan 0.000 0.450 24 N N -0.042 118.634 118.700 -0.039 0.000 2.036 24 N HA -0.215 4.525 4.740 -0.000 0.000 0.195 24 N C 1.925 177.417 175.510 -0.030 0.000 1.037 24 N CA 2.649 55.678 53.050 -0.035 0.000 0.855 24 N CB -0.720 37.749 38.487 -0.030 0.000 1.033 24 N HN 0.667 nan 8.380 nan 0.000 0.423 25 K N 1.218 121.602 120.400 -0.027 0.000 2.152 25 K HA 0.076 4.396 4.320 -0.000 0.000 0.206 25 K C 2.520 179.104 176.600 -0.026 0.000 1.048 25 K CA 1.684 57.957 56.287 -0.024 0.000 0.933 25 K CB -1.633 30.854 32.500 -0.022 0.000 0.721 25 K HN 0.274 nan 8.250 nan 0.000 0.447 26 L N 0.153 121.358 121.223 -0.030 0.000 2.056 26 L HA 0.241 4.581 4.340 -0.000 0.000 0.207 26 L C 2.864 179.715 176.870 -0.031 0.000 1.078 26 L CA 2.106 56.926 54.840 -0.032 0.000 0.749 26 L CB -1.212 40.825 42.059 -0.037 0.000 0.901 26 L HN 0.473 nan 8.230 nan 0.000 0.433 27 L N 0.134 121.337 121.223 -0.032 0.000 2.109 27 L HA 0.143 4.483 4.340 -0.000 0.000 0.207 27 L C 2.173 179.028 176.870 -0.026 0.000 1.086 27 L CA 0.733 55.554 54.840 -0.031 0.000 0.760 27 L CB -0.875 41.162 42.059 -0.036 0.000 0.910 27 L HN 0.684 nan 8.230 nan 0.000 0.437 34 I N 0.561 121.117 120.570 -0.024 0.000 2.647 34 I HA 0.650 4.820 4.170 -0.000 0.000 0.295 34 I C -0.605 175.494 176.117 -0.030 0.000 1.078 34 I CA -0.973 60.310 61.300 -0.029 0.000 1.048 34 I CB 1.900 39.880 38.000 -0.033 0.000 1.239 34 I HN -0.041 nan 8.210 nan 0.000 0.421 35 V N 2.718 122.613 119.914 -0.032 0.000 2.769 35 V HA 0.787 4.907 4.120 -0.000 0.000 0.312 35 V C 0.033 176.104 176.094 -0.039 0.000 1.058 35 V CA -0.664 61.617 62.300 -0.031 0.000 0.952 35 V CB 1.076 32.885 31.823 -0.024 0.000 1.019 35 V HN 0.842 nan 8.190 nan 0.000 0.445 36 K N 1.359 121.734 120.400 -0.042 0.000 2.202 36 K HA 0.686 5.006 4.320 -0.000 0.000 0.264 36 K C 0.298 176.869 176.600 -0.047 0.000 1.010 36 K CA 0.277 56.531 56.287 -0.054 0.000 0.940 36 K CB 1.042 33.502 32.500 -0.067 0.000 0.983 36 K HN 1.475 nan 8.250 nan 0.000 0.475 37 S N 0.313 115.981 115.700 -0.053 0.000 2.501 37 S HA 0.625 5.094 4.470 -0.000 0.000 0.301 37 S C -0.878 173.688 174.600 -0.057 0.000 1.096 37 S CA -0.573 57.610 58.200 -0.028 0.000 1.063 37 S CB 1.261 64.448 63.200 -0.021 0.000 1.042 37 S HN 0.550 nan 8.310 nan 0.000 0.494 38 V N 4.282 124.175 119.914 -0.034 0.000 2.370 38 V HA 0.450 4.570 4.120 -0.000 0.000 0.283 38 V C 0.348 176.454 176.094 0.020 0.000 1.023 38 V CA -0.554 61.656 62.300 -0.150 0.000 0.857 38 V CB 1.398 32.996 31.823 -0.376 0.000 0.985 38 V HN 0.951 nan 8.190 nan 0.000 0.443 39 S N 3.223 118.942 115.700 0.031 0.000 2.632 39 S HA 0.558 5.028 4.470 -0.000 0.000 0.271 39 S C -0.066 174.770 174.600 0.393 0.000 1.260 39 S CA -0.492 57.874 58.200 0.277 0.000 1.010 39 S CB 1.691 65.139 63.200 0.413 0.000 0.965 39 S HN 0.485 nan 8.310 nan 0.000 0.534 40 V N 1.732 121.881 119.914 0.392 0.000 2.567 40 V HA 0.643 4.763 4.120 -0.000 0.000 0.289 40 V C 0.488 176.763 176.094 0.303 0.000 1.049 40 V CA -0.311 62.190 62.300 0.335 0.000 0.969 40 V CB 1.483 33.422 31.823 0.193 0.000 0.995 40 V HN 0.889 nan 8.190 nan 0.000 0.471 41 T N 1.225 115.812 114.554 0.056 0.000 2.894 41 T HA 0.393 4.743 4.350 -0.000 0.000 0.309 41 T C 0.624 175.241 174.700 -0.138 0.000 1.208 41 T CA 0.260 62.186 62.100 -0.290 0.000 1.016 41 T CB 1.891 70.177 68.868 -0.969 0.000 1.192 41 T HN 0.930 nan 8.240 nan 0.000 0.491 42 T N 0.320 114.697 114.554 -0.295 0.000 3.086 42 T HA 0.215 4.565 4.350 -0.000 0.000 0.250 42 T C 0.819 175.400 174.700 -0.198 0.000 1.074 42 T CA -0.316 61.669 62.100 -0.193 0.000 0.988 42 T CB -0.243 68.442 68.868 -0.304 0.000 0.988 42 T HN 0.750 nan 8.240 nan 0.000 0.530 43 R N 1.365 121.702 120.500 -0.272 0.000 2.679 43 R HA 0.661 5.001 4.340 -0.000 0.000 0.269 43 R C 0.156 176.442 176.300 -0.023 0.000 1.076 43 R CA -0.389 55.622 56.100 -0.149 0.000 1.160 43 R CB 0.188 30.399 30.300 -0.147 0.000 1.054 43 R HN 0.091 nan 8.270 nan 0.000 0.507 44 A N 1.866 124.650 122.820 -0.061 0.000 2.445 44 A HA 0.424 4.744 4.320 -0.000 0.000 0.242 44 A C 0.293 177.737 177.584 -0.233 0.000 1.075 44 A CA -0.051 51.909 52.037 -0.129 0.000 0.777 44 A CB -0.045 18.889 19.000 -0.110 0.000 1.013 44 A HN 0.973 nan 8.150 nan 0.000 0.493 45 A N 2.673 125.121 122.820 -0.620 0.000 2.511 45 A HA 0.440 4.760 4.320 -0.000 0.000 0.242 45 A C 0.767 178.178 177.584 -0.288 0.000 1.069 45 A CA 0.095 51.633 52.037 -0.831 0.000 0.763 45 A CB 0.017 18.330 19.000 -1.145 0.000 1.001 45 A HN 0.884 nan 8.150 nan 0.000 0.498 46 R N 0.873 121.307 120.500 -0.110 0.000 2.607 46 R HA 0.563 4.902 4.340 -0.000 0.000 0.261 46 R C 0.631 176.912 176.300 -0.031 0.000 1.051 46 R CA -0.129 55.950 56.100 -0.035 0.000 1.110 46 R CB 0.489 30.811 30.300 0.037 0.000 1.158 46 R HN 0.758 nan 8.270 nan 0.000 0.543 47 K N 0.628 121.018 120.400 -0.017 0.000 2.511 47 K HA 0.207 4.527 4.320 -0.000 0.000 0.280 47 K C 1.088 177.692 176.600 0.007 0.000 1.008 47 K CA 0.614 56.894 56.287 -0.012 0.000 1.050 47 K CB -0.866 31.630 32.500 -0.007 0.000 0.889 47 K HN 0.850 nan 8.250 nan 0.000 0.484 48 G N 0.885 109.688 108.800 0.006 0.000 2.268 48 G HA2 -0.225 3.735 3.960 -0.000 0.000 0.240 48 G HA3 -0.225 3.735 3.960 -0.000 0.000 0.240 48 G C 0.271 175.195 174.900 0.040 0.000 1.010 48 G CA 0.369 45.481 45.100 0.020 0.000 0.618 48 G HN 0.823 nan 8.290 nan 0.000 0.516 49 E N 0.735 120.970 120.200 0.057 0.000 2.366 49 E HA 0.568 4.918 4.350 -0.000 0.000 0.266 49 E C -0.047 176.632 176.600 0.132 0.000 1.051 49 E CA 0.048 56.527 56.400 0.132 0.000 0.884 49 E CB 0.758 30.601 29.700 0.238 0.000 1.006 49 E HN 0.254 nan 8.360 nan 0.000 0.417 50 K N 1.994 122.515 120.400 0.201 0.000 2.482 50 K HA 0.129 4.449 4.320 -0.000 0.000 0.251 50 K C -1.016 175.739 176.600 0.259 0.000 0.936 50 K CA -0.822 55.572 56.287 0.179 0.000 0.791 50 K CB 1.919 34.471 32.500 0.087 0.000 1.213 50 K HN 0.381 nan 8.250 nan 0.000 0.428 51 E N 0.737 121.123 120.200 0.309 0.000 2.608 51 E HA -0.022 4.327 4.350 -0.000 0.000 0.259 51 E C 0.898 177.536 176.600 0.063 0.000 0.951 51 E CA 2.056 58.617 56.400 0.268 0.000 0.945 51 E CB 0.097 29.962 29.700 0.274 0.000 0.916 51 E HN 0.744 nan 8.360 nan 0.000 0.477 52 G N 2.311 111.014 108.800 -0.161 0.000 2.199 52 G HA2 -0.376 3.584 3.960 -0.000 0.000 0.254 52 G HA3 -0.376 3.584 3.960 -0.000 0.000 0.254 52 G C 0.949 175.686 174.900 -0.272 0.000 0.982 52 G CA 1.158 46.084 45.100 -0.290 0.000 0.632 52 G HN 0.874 nan 8.290 nan 0.000 0.529 53 K N -0.248 120.039 120.400 -0.188 0.000 2.267 53 K HA 0.342 4.662 4.320 -0.000 0.000 0.213 53 K C 1.928 178.397 176.600 -0.218 0.000 1.060 53 K CA 1.451 57.649 56.287 -0.149 0.000 0.935 53 K CB -0.542 31.926 32.500 -0.054 0.000 1.096 53 K HN 0.240 nan 8.250 nan 0.000 0.468 54 D N -1.522 118.772 120.400 -0.177 0.000 2.149 54 D HA 0.125 4.765 4.640 -0.000 0.000 0.206 54 D C -0.252 175.632 176.300 -0.692 0.000 0.967 54 D CA 1.075 54.910 54.000 -0.275 0.000 0.848 54 D CB 0.360 41.177 40.800 0.029 0.000 0.998 54 D HN 0.397 nan 8.370 nan 0.000 0.474 55 Y N -1.654 118.353 120.300 -0.488 0.000 2.670 55 Y HA 0.257 4.807 4.550 -0.000 0.000 0.334 55 Y C -1.069 174.316 175.900 -0.858 0.000 1.185 55 Y CA -1.175 56.483 58.100 -0.737 0.000 1.053 55 Y CB 0.980 38.802 38.460 -1.064 0.000 1.298 55 Y HN -0.232 nan 8.280 nan 0.000 0.459 56 Y N 1.571 121.763 120.300 -0.180 0.000 2.452 56 Y HA 0.371 4.921 4.550 -0.000 0.000 0.348 56 Y C -0.841 174.957 175.900 -0.170 0.000 0.985 56 Y CA -0.652 57.378 58.100 -0.116 0.000 1.214 56 Y CB -0.088 38.362 38.460 -0.017 0.000 1.136 56 Y HN 0.246 nan 8.280 nan 0.000 0.523 57 F N 3.751 123.833 119.950 0.220 0.000 2.404 57 F HA 0.511 5.038 4.527 -0.000 0.000 0.358 57 F C 0.357 176.222 175.800 0.108 0.000 1.120 57 F CA -0.869 57.202 58.000 0.117 0.000 1.144 57 F CB 0.640 39.681 39.000 0.069 0.000 1.133 57 F HN 0.269 nan 8.300 nan 0.000 0.495 58 V N -0.499 119.564 119.914 0.248 0.000 3.158 58 V HA 0.752 4.872 4.120 -0.000 0.000 0.311 58 V C -0.913 175.263 176.094 0.137 0.000 1.181 58 V CA -1.091 61.318 62.300 0.182 0.000 1.054 58 V CB 1.993 33.925 31.823 0.181 0.000 1.085 58 V HN 0.565 nan 8.190 nan 0.000 0.446 59 D N 0.130 120.593 120.400 0.105 0.000 2.437 59 D HA 0.406 5.046 4.640 -0.000 0.000 0.259 59 D C 0.916 177.272 176.300 0.094 0.000 1.118 59 D CA -0.755 53.280 54.000 0.058 0.000 1.017 59 D CB 0.961 41.780 40.800 0.032 0.000 1.120 59 D HN 0.504 nan 8.370 nan 0.000 0.541 60 R N -0.615 119.902 120.500 0.028 0.000 2.096 60 R HA -0.139 4.201 4.340 -0.000 0.000 0.235 60 R C 1.839 178.256 176.300 0.195 0.000 1.127 60 R CA 1.271 57.419 56.100 0.080 0.000 0.968 60 R CB -0.215 30.047 30.300 -0.063 0.000 0.861 60 R HN 0.648 nan 8.270 nan 0.000 0.440 61 E N 1.346 121.616 120.200 0.117 0.000 2.051 61 E HA -0.244 4.106 4.350 -0.000 0.000 0.192 61 E C 1.696 178.363 176.600 0.110 0.000 0.991 61 E CA 1.576 58.038 56.400 0.103 0.000 0.799 61 E CB 0.097 29.832 29.700 0.059 0.000 0.748 61 E HN 0.160 nan 8.360 nan 0.000 0.449 62 E N 0.018 120.284 120.200 0.110 0.000 2.106 62 E HA -0.141 4.209 4.350 -0.000 0.000 0.192 62 E C 2.039 178.698 176.600 0.100 0.000 0.984 62 E CA 1.005 57.454 56.400 0.083 0.000 0.806 62 E CB -0.755 28.990 29.700 0.075 0.000 0.750 62 E HN 0.331 nan 8.360 nan 0.000 0.458 63 F N 0.433 120.407 119.950 0.039 0.000 2.095 63 F HA -0.167 4.360 4.527 -0.000 0.000 0.298 63 F C 1.856 177.632 175.800 -0.040 0.000 1.104 63 F CA 1.546 59.566 58.000 0.033 0.000 1.232 63 F CB -0.077 39.011 39.000 0.147 0.000 0.987 63 F HN 0.047 nan 8.300 nan 0.000 0.475 64 L N -0.112 121.264 121.223 0.255 0.000 2.141 64 L HA -0.188 4.152 4.340 -0.000 0.000 0.209 64 L C 2.985 179.836 176.870 -0.032 0.000 1.094 64 L CA 1.340 56.229 54.840 0.082 0.000 0.763 64 L CB -1.055 41.069 42.059 0.107 0.000 0.908 64 L HN 0.139 nan 8.230 nan 0.000 0.437 65 R N 0.603 121.094 120.500 -0.014 0.000 2.096 65 R HA -0.089 4.251 4.340 -0.000 0.000 0.235 65 R C 1.941 178.182 176.300 -0.099 0.000 1.127 65 R CA 1.633 57.706 56.100 -0.044 0.000 0.968 65 R CB -1.573 28.715 30.300 -0.020 0.000 0.861 65 R HN 0.356 nan 8.270 nan 0.000 0.440 66 L N -0.209 120.919 121.223 -0.159 0.000 2.201 66 L HA -0.146 4.194 4.340 -0.000 0.000 0.212 66 L C 2.665 179.386 176.870 -0.250 0.000 1.105 66 L CA 0.992 55.700 54.840 -0.221 0.000 0.775 66 L CB -0.340 41.533 42.059 -0.310 0.000 0.913 66 L HN 0.435 nan 8.230 nan 0.000 0.440 67 C N -1.267 117.854 119.300 -0.300 0.000 2.457 67 C HA -0.076 4.384 4.460 -0.000 0.000 0.278 67 C C 3.059 177.961 174.990 -0.147 0.000 1.309 67 C CA 0.779 59.627 59.018 -0.282 0.000 1.735 67 C CB -0.503 26.961 27.740 -0.461 0.000 1.992 67 C HN 0.483 nan 8.230 nan 0.000 0.493 68 S N 2.638 118.269 115.700 -0.114 0.000 2.356 68 S HA -0.167 4.303 4.470 -0.000 0.000 0.223 68 S C 1.578 176.143 174.600 -0.058 0.000 1.032 68 S CA 1.838 59.998 58.200 -0.066 0.000 1.005 68 S CB -0.577 62.593 63.200 -0.049 0.000 0.867 68 S HN 0.854 nan 8.310 nan 0.000 0.449 69 N N 1.137 119.797 118.700 -0.067 0.000 2.521 69 N HA 0.126 4.866 4.740 -0.000 0.000 0.188 69 N C 0.951 176.428 175.510 -0.055 0.000 1.146 69 N CA 0.970 53.986 53.050 -0.056 0.000 0.893 69 N CB -0.525 37.928 38.487 -0.057 0.000 0.975 69 N HN 0.449 nan 8.380 nan 0.000 0.451 70 G N -0.236 108.526 108.800 -0.063 0.000 2.157 70 G HA2 -0.299 3.661 3.960 -0.000 0.000 0.248 70 G HA3 -0.299 3.661 3.960 -0.000 0.000 0.248 70 G C 0.576 175.442 174.900 -0.057 0.000 0.979 70 G CA 0.317 45.387 45.100 -0.050 0.000 0.650 70 G HN 0.479 nan 8.290 nan 0.000 0.529 71 E N -0.622 119.527 120.200 -0.085 0.000 2.435 71 E HA 0.213 4.563 4.350 -0.000 0.000 0.195 71 E C 0.842 177.386 176.600 -0.094 0.000 1.029 71 E CA 0.289 56.635 56.400 -0.091 0.000 0.865 71 E CB 0.264 29.893 29.700 -0.118 0.000 0.833 71 E HN 0.623 nan 8.360 nan 0.000 0.510 72 I N 1.245 121.749 120.570 -0.110 0.000 2.362 72 I HA 0.167 4.337 4.170 -0.000 0.000 0.289 72 I C 0.721 176.839 176.117 0.002 0.000 0.994 72 I CA -0.218 61.034 61.300 -0.080 0.000 1.158 72 I CB 1.794 39.661 38.000 -0.222 0.000 1.315 72 I HN 0.000 nan 8.210 nan 0.000 0.451 73 I N 4.001 124.593 120.570 0.037 0.000 3.427 73 I HA 0.154 4.323 4.170 -0.000 0.000 0.288 73 I C 0.538 176.619 176.117 -0.060 0.000 1.249 73 I CA 0.819 62.123 61.300 0.006 0.000 1.421 73 I CB 0.288 38.309 38.000 0.035 0.000 1.086 73 I HN 0.569 nan 8.210 nan 0.000 0.448 74 E N 0.852 121.064 120.200 0.020 0.000 2.335 74 E HA 0.263 4.612 4.350 -0.000 0.000 0.280 74 E C -1.733 174.959 176.600 0.153 0.000 0.918 74 E CA -0.464 55.906 56.400 -0.051 0.000 0.765 74 E CB 1.513 31.145 29.700 -0.113 0.000 1.218 74 E HN 0.451 nan 8.360 nan 0.000 0.425 75 H N 0.290 119.382 119.070 0.035 0.000 3.046 75 H HA 0.901 5.457 4.556 -0.000 0.000 0.363 75 H C -1.543 173.804 175.328 0.032 0.000 1.203 75 H CA -0.731 55.401 56.048 0.139 0.000 1.169 75 H CB 1.618 31.531 29.762 0.252 0.000 1.851 75 H HN 0.555 nan 8.280 nan 0.000 0.546 76 A N 1.387 124.286 122.820 0.131 0.000 2.587 76 A HA 0.503 4.823 4.320 -0.000 0.000 0.293 76 A C -1.147 176.492 177.584 0.091 0.000 1.087 76 A CA -0.912 51.114 52.037 -0.019 0.000 0.692 76 A CB 1.849 20.761 19.000 -0.147 0.000 1.291 76 A HN 0.834 nan 8.150 nan 0.000 0.407 77 E N 0.687 120.923 120.200 0.061 0.000 2.167 77 E HA 0.528 4.878 4.350 -0.000 0.000 0.284 77 E C -1.431 175.199 176.600 0.050 0.000 1.016 77 E CA -0.302 56.216 56.400 0.196 0.000 0.817 77 E CB 0.964 30.808 29.700 0.240 0.000 1.080 77 E HN 0.383 nan 8.360 nan 0.000 0.397 78 V N 6.236 126.237 119.914 0.144 0.000 2.409 78 V HA 0.224 4.344 4.120 -0.000 0.000 0.290 78 V C -0.448 175.755 176.094 0.181 0.000 1.017 78 V CA -0.720 61.584 62.300 0.007 0.000 0.841 78 V CB 0.349 32.103 31.823 -0.114 0.000 1.003 78 V HN 0.858 nan 8.190 nan 0.000 0.426 79 F N 3.957 123.967 119.950 0.100 0.000 2.943 79 F HA -0.189 4.338 4.527 0.000 0.000 0.258 79 F C 1.610 177.453 175.800 0.072 0.000 0.995 79 F CA 1.243 59.297 58.000 0.091 0.000 0.896 79 F CB -1.225 37.825 39.000 0.084 0.000 0.821 79 F HN 0.978 nan 8.300 nan 0.000 0.828 80 G N -0.543 108.331 108.800 0.124 0.000 2.175 80 G HA2 -0.312 3.648 3.960 -0.000 0.000 0.244 80 G HA3 -0.312 3.648 3.960 -0.000 0.000 0.244 80 G C -0.100 174.757 174.900 -0.073 0.000 0.982 80 G CA 0.178 45.299 45.100 0.035 0.000 0.641 80 G HN 0.659 nan 8.290 nan 0.000 0.527 81 N N -0.903 117.792 118.700 -0.008 0.000 2.405 81 N HA 0.740 5.480 4.740 -0.000 0.000 0.285 81 N C -1.070 174.410 175.510 -0.051 0.000 1.262 81 N CA -0.869 52.064 53.050 -0.195 0.000 0.773 81 N CB 1.128 39.514 38.487 -0.168 0.000 1.490 81 N HN -0.032 nan 8.380 nan 0.000 0.486 82 F N 1.196 120.890 119.950 -0.426 0.000 2.399 82 F HA 0.488 5.015 4.527 0.000 0.000 0.334 82 F C -0.503 174.924 175.800 -0.623 0.000 1.097 82 F CA -0.685 56.943 58.000 -0.622 0.000 1.076 82 F CB 0.324 38.472 39.000 -1.421 0.000 1.162 82 F HN 0.319 nan 8.300 nan 0.000 0.495 83 Y N -0.131 120.184 120.300 0.025 0.000 2.524 83 Y HA 0.718 5.268 4.550 -0.000 0.000 0.347 83 Y C 0.277 176.473 175.900 0.494 0.000 1.005 83 Y CA -1.506 56.745 58.100 0.253 0.000 1.025 83 Y CB 2.468 41.023 38.460 0.158 0.000 1.275 83 Y HN 0.713 nan 8.280 nan 0.000 0.460 84 G N 0.347 109.549 108.800 0.670 0.000 2.698 84 G HA2 0.537 4.497 3.960 -0.000 0.000 0.293 84 G HA3 0.537 4.497 3.960 -0.000 0.000 0.293 84 G C -2.237 172.852 174.900 0.315 0.000 1.437 84 G CA -0.793 44.587 45.100 0.468 0.000 0.852 84 G HN 0.421 nan 8.290 nan 0.000 0.499 85 V N 2.144 122.220 119.914 0.270 0.000 2.383 85 V HA 0.374 4.494 4.120 -0.000 0.000 0.275 85 V C -1.987 174.207 176.094 0.166 0.000 1.036 85 V CA -1.437 61.009 62.300 0.243 0.000 0.889 85 V CB 1.709 33.735 31.823 0.338 0.000 0.985 85 V HN 0.517 nan 8.190 nan 0.000 0.459 86 P HA 0.211 nan 4.420 nan 0.000 0.271 86 P C 0.641 177.985 177.300 0.072 0.000 1.216 86 P CA -0.225 62.910 63.100 0.058 0.000 0.776 86 P CB 0.674 32.399 31.700 0.043 0.000 0.881 87 R N 3.273 123.797 120.500 0.039 0.000 2.120 87 R HA -0.100 4.239 4.340 -0.000 0.000 0.234 87 R C 0.771 177.093 176.300 0.037 0.000 1.123 87 R CA 1.225 57.352 56.100 0.046 0.000 0.975 87 R CB -0.643 29.667 30.300 0.016 0.000 0.866 87 R HN 0.387 nan 8.270 nan 0.000 0.446 88 K N 1.709 122.118 120.400 0.015 0.000 2.405 88 K HA -0.085 4.235 4.320 -0.000 0.000 0.276 88 K C -0.005 176.606 176.600 0.019 0.000 1.099 88 K CA 1.048 57.340 56.287 0.007 0.000 1.120 88 K CB -1.300 31.193 32.500 -0.012 0.000 0.877 88 K HN 0.767 nan 8.250 nan 0.000 0.472 89 N N -0.494 118.215 118.700 0.014 0.000 2.984 89 N HA -0.222 4.518 4.740 -0.000 0.000 0.227 89 N C 0.989 176.506 175.510 0.011 0.000 0.903 89 N CA 0.723 53.779 53.050 0.010 0.000 0.995 89 N CB -1.079 37.413 38.487 0.009 0.000 1.065 89 N HN 0.531 nan 8.380 nan 0.000 0.585 90 L N 1.435 122.674 121.223 0.026 0.000 2.023 90 L HA -0.024 4.316 4.340 -0.000 0.000 0.205 90 L C 2.731 179.609 176.870 0.012 0.000 1.073 90 L CA 2.851 57.709 54.840 0.029 0.000 0.745 90 L CB -0.918 41.186 42.059 0.075 0.000 0.900 90 L HN 0.353 nan 8.230 nan 0.000 0.435 91 E N -0.289 119.926 120.200 0.025 0.000 2.106 91 E HA -0.179 4.171 4.350 -0.000 0.000 0.192 91 E C 1.885 178.472 176.600 -0.021 0.000 0.984 91 E CA 1.756 58.162 56.400 0.009 0.000 0.806 91 E CB -1.897 27.825 29.700 0.036 0.000 0.750 91 E HN 0.731 nan 8.360 nan 0.000 0.458 92 D N 0.856 121.250 120.400 -0.010 0.000 2.144 92 D HA -0.192 4.448 4.640 -0.000 0.000 0.199 92 D C 2.062 178.345 176.300 -0.028 0.000 0.984 92 D CA 1.189 55.180 54.000 -0.015 0.000 0.834 92 D CB -0.680 40.116 40.800 -0.007 0.000 0.955 92 D HN 0.356 nan 8.370 nan 0.000 0.465 93 N N -0.076 118.606 118.700 -0.030 0.000 2.188 93 N HA -0.016 4.724 4.740 -0.000 0.000 0.184 93 N C 2.259 177.732 175.510 -0.062 0.000 1.018 93 N CA 1.572 54.600 53.050 -0.037 0.000 0.858 93 N CB -0.353 38.117 38.487 -0.029 0.000 0.989 93 N HN 0.506 nan 8.380 nan 0.000 0.426 94 V N 1.207 121.062 119.914 -0.098 0.000 2.407 94 V HA -0.211 3.909 4.120 -0.000 0.000 0.248 94 V C 1.765 177.770 176.094 -0.150 0.000 1.055 94 V CA 2.215 64.410 62.300 -0.175 0.000 1.049 94 V CB -0.428 31.182 31.823 -0.356 0.000 0.662 94 V HN 0.048 nan 8.190 nan 0.000 0.455 95 D N 0.851 121.191 120.400 -0.101 0.000 2.183 95 D HA -0.026 4.614 4.640 -0.000 0.000 0.203 95 D C 2.275 178.552 176.300 -0.037 0.000 0.969 95 D CA 1.762 55.728 54.000 -0.058 0.000 0.842 95 D CB -0.093 40.688 40.800 -0.031 0.000 0.957 95 D HN 0.635 nan 8.370 nan 0.000 0.484 96 K N 0.604 120.983 120.400 -0.036 0.000 2.486 96 K HA 0.236 4.556 4.320 -0.000 0.000 0.194 96 K C 1.603 178.189 176.600 -0.024 0.000 1.033 96 K CA 1.010 57.283 56.287 -0.024 0.000 1.004 96 K CB -0.669 31.818 32.500 -0.021 0.000 0.798 96 K HN 0.299 nan 8.250 nan 0.000 0.495 97 G N -1.071 107.709 108.800 -0.033 0.000 2.141 97 G HA2 -0.159 3.801 3.960 -0.000 0.000 0.242 97 G HA3 -0.159 3.801 3.960 -0.000 0.000 0.242 97 G C 0.117 175.000 174.900 -0.028 0.000 0.982 97 G CA 0.116 45.200 45.100 -0.027 0.000 0.662 97 G HN 0.705 nan 8.290 nan 0.000 0.527 98 V N 1.389 121.282 119.914 -0.035 0.000 2.407 98 V HA 0.642 4.761 4.120 -0.000 0.000 0.278 98 V C 0.765 176.835 176.094 -0.039 0.000 1.037 98 V CA -0.181 62.101 62.300 -0.031 0.000 0.900 98 V CB 1.649 33.455 31.823 -0.027 0.000 0.983 98 V HN 0.326 nan 8.190 nan 0.000 0.459 99 S N 2.969 118.648 115.700 -0.034 0.000 2.616 99 S HA 0.586 5.056 4.470 -0.000 0.000 0.277 99 S C 0.096 174.671 174.600 -0.042 0.000 1.234 99 S CA -0.414 57.764 58.200 -0.038 0.000 1.028 99 S CB 1.327 64.509 63.200 -0.030 0.000 0.988 99 S HN 0.829 nan 8.310 nan 0.000 0.522 100 T N 2.615 117.139 114.554 -0.051 0.000 2.824 100 T HA 0.432 4.782 4.350 -0.000 0.000 0.282 100 T C -0.980 173.675 174.700 -0.074 0.000 0.993 100 T CA -0.487 61.578 62.100 -0.059 0.000 0.967 100 T CB 1.148 69.977 68.868 -0.064 0.000 0.960 100 T HN 0.352 nan 8.240 nan 0.000 0.441 101 L N 4.704 125.885 121.223 -0.069 0.000 2.264 101 L HA 0.579 4.919 4.340 -0.000 0.000 0.289 101 L C -1.252 175.564 176.870 -0.090 0.000 1.044 101 L CA -0.309 54.487 54.840 -0.074 0.000 0.807 101 L CB 0.158 42.181 42.059 -0.060 0.000 1.192 101 L HN 0.568 nan 8.230 nan 0.000 0.425 102 L N 6.340 127.495 121.223 -0.114 0.000 2.305 102 L HA 0.511 4.851 4.340 -0.000 0.000 0.284 102 L C -0.773 176.056 176.870 -0.068 0.000 1.013 102 L CA -0.882 53.885 54.840 -0.121 0.000 0.819 102 L CB 1.810 43.717 42.059 -0.254 0.000 1.227 102 L HN 0.286 nan 8.230 nan 0.000 0.417 103 V N 5.665 125.554 119.914 -0.041 0.000 2.277 103 V HA 0.461 4.580 4.120 -0.000 0.000 0.269 103 V C 0.108 176.208 176.094 0.010 0.000 1.036 103 V CA -0.280 62.007 62.300 -0.023 0.000 0.821 103 V CB 0.945 32.745 31.823 -0.039 0.000 1.052 103 V HN 0.613 nan 8.190 nan 0.000 0.462 104 I N 0.967 121.552 120.570 0.025 0.000 3.174 104 I HA 0.747 4.917 4.170 -0.000 0.000 0.313 104 I C -0.526 175.618 176.117 0.045 0.000 1.155 104 I CA -0.955 60.370 61.300 0.042 0.000 0.977 104 I CB 2.384 40.435 38.000 0.085 0.000 1.248 104 I HN 0.494 nan 8.210 nan 0.000 0.453 105 D N 2.727 123.122 120.400 -0.008 0.000 2.447 105 D HA 0.002 4.641 4.640 -0.000 0.000 0.265 105 D C 1.077 177.408 176.300 0.052 0.000 1.250 105 D CA -0.412 53.586 54.000 -0.003 0.000 1.046 105 D CB 0.564 41.281 40.800 -0.139 0.000 1.095 105 D HN 0.945 nan 8.370 nan 0.000 0.555 106 W N 0.013 121.316 121.300 0.004 0.000 2.388 106 W HA -0.147 4.513 4.660 -0.000 0.000 0.294 106 W C 1.551 177.873 176.519 -0.329 0.000 1.212 106 W CA 0.576 57.873 57.345 -0.080 0.000 1.271 106 W CB -0.944 28.301 29.460 -0.359 0.000 1.126 106 W HN 0.365 nan 8.180 nan 0.000 0.535 107 Q N 0.967 119.969 119.800 -1.330 0.000 2.061 107 Q HA -0.105 4.235 4.340 -0.000 0.000 0.204 107 Q C 2.789 178.572 176.000 -0.360 0.000 0.984 107 Q CA 2.215 57.365 55.803 -1.089 0.000 0.846 107 Q CB -0.863 27.223 28.738 -1.087 0.000 0.902 107 Q HN 0.461 nan 8.270 nan 0.000 0.421 108 G N 0.755 109.433 108.800 -0.202 0.000 2.421 108 G HA2 -0.244 3.716 3.960 -0.000 0.000 0.216 108 G HA3 -0.244 3.716 3.960 -0.000 0.000 0.216 108 G C 1.520 176.557 174.900 0.228 0.000 1.171 108 G CA 0.901 46.035 45.100 0.056 0.000 0.775 108 G HN 0.428 nan 8.290 nan 0.000 0.543 109 A N 0.424 123.364 122.820 0.200 0.000 1.902 109 A HA 0.083 4.403 4.320 -0.000 0.000 0.217 109 A C 2.177 179.923 177.584 0.270 0.000 1.181 109 A CA 1.487 53.655 52.037 0.218 0.000 0.623 109 A CB -0.554 18.500 19.000 0.090 0.000 0.818 109 A HN 0.249 nan 8.150 nan 0.000 0.443 110 F N 0.298 120.251 119.950 0.005 0.000 2.134 110 F HA -0.120 4.407 4.527 -0.000 0.000 0.299 110 F C 2.232 178.022 175.800 -0.018 0.000 1.097 110 F CA 1.661 59.669 58.000 0.015 0.000 1.264 110 F CB -0.694 38.370 39.000 0.106 0.000 1.001 110 F HN 0.267 nan 8.300 nan 0.000 0.479 111 K N 0.039 120.519 120.400 0.133 0.000 2.026 111 K HA -0.187 4.133 4.320 -0.000 0.000 0.208 111 K C 1.989 178.513 176.600 -0.127 0.000 1.048 111 K CA 1.695 57.945 56.287 -0.062 0.000 0.929 111 K CB -0.912 31.474 32.500 -0.188 0.000 0.713 111 K HN 0.109 nan 8.250 nan 0.000 0.439 112 F N 0.604 120.565 119.950 0.019 0.000 2.146 112 F HA -0.048 4.479 4.527 0.000 0.000 0.298 112 F C 2.238 178.037 175.800 -0.002 0.000 1.096 112 F CA 1.451 59.460 58.000 0.014 0.000 1.275 112 F CB -0.293 38.722 39.000 0.025 0.000 1.008 112 F HN -0.003 nan 8.300 nan 0.000 0.480 113 M N -0.573 119.115 119.600 0.147 0.000 2.213 113 M HA -0.223 4.257 4.480 -0.000 0.000 0.263 113 M C 1.807 178.100 176.300 -0.013 0.000 1.062 113 M CA 1.734 57.055 55.300 0.034 0.000 1.105 113 M CB -0.423 32.142 32.600 -0.060 0.000 1.385 113 M HN 0.171 nan 8.290 nan 0.000 0.417 114 E N -0.325 119.860 120.200 -0.026 0.000 2.170 114 E HA -0.082 4.267 4.350 -0.000 0.000 0.191 114 E C 1.916 178.488 176.600 -0.046 0.000 0.981 114 E CA 0.795 57.168 56.400 -0.045 0.000 0.830 114 E CB 0.007 29.680 29.700 -0.045 0.000 0.775 114 E HN 0.457 nan 8.360 nan 0.000 0.470 115 M N -0.302 119.263 119.600 -0.059 0.000 2.236 115 M HA 0.052 4.532 4.480 -0.000 0.000 0.266 115 M C 0.739 177.028 176.300 -0.019 0.000 1.070 115 M CA 1.326 56.583 55.300 -0.071 0.000 1.137 115 M CB 0.560 33.059 32.600 -0.169 0.000 1.378 115 M HN -0.020 nan 8.290 nan 0.000 0.426 116 M N -0.741 118.878 119.600 0.033 0.000 3.731 116 M HA 0.197 4.677 4.480 -0.000 0.000 0.442 116 M C 0.523 176.845 176.300 0.037 0.000 1.776 116 M CA -0.238 55.101 55.300 0.065 0.000 0.646 116 M CB 0.823 33.551 32.600 0.213 0.000 1.439 116 M HN 0.005 nan 8.290 nan 0.000 0.523 117 R N 1.962 122.454 120.500 -0.013 0.000 2.103 117 R HA -0.166 4.174 4.340 -0.000 0.000 0.242 117 R C 2.010 178.290 176.300 -0.033 0.000 1.142 117 R CA 2.897 58.987 56.100 -0.016 0.000 0.960 117 R CB -0.375 29.901 30.300 -0.039 0.000 0.858 117 R HN 0.571 nan 8.270 nan 0.000 0.439 118 E N -0.603 119.525 120.200 -0.119 0.000 2.338 118 E HA -0.155 4.195 4.350 -0.000 0.000 0.197 118 E C 1.551 178.098 176.600 -0.090 0.000 1.007 118 E CA 1.753 58.059 56.400 -0.157 0.000 0.849 118 E CB -0.730 28.808 29.700 -0.271 0.000 0.774 118 E HN 0.871 nan 8.360 nan 0.000 0.506 119 H N -2.021 117.076 119.070 0.045 0.000 2.740 119 H HA 0.361 4.917 4.556 -0.000 0.000 0.265 119 H C 0.093 175.449 175.328 0.047 0.000 0.978 119 H CA -0.274 55.801 56.048 0.046 0.000 1.198 119 H CB 1.461 31.254 29.762 0.051 0.000 1.467 119 H HN 0.236 nan 8.280 nan 0.000 0.511 120 V N 2.150 122.159 119.914 0.157 0.000 2.481 120 V HA 0.176 4.296 4.120 -0.000 0.000 0.286 120 V C -0.195 175.959 176.094 0.100 0.000 1.042 120 V CA -0.592 61.777 62.300 0.115 0.000 0.928 120 V CB 2.136 34.036 31.823 0.129 0.000 0.986 120 V HN -0.038 nan 8.190 nan 0.000 0.462 121 V N 4.326 124.298 119.914 0.097 0.000 2.444 121 V HA 0.515 4.634 4.120 -0.000 0.000 0.294 121 V C 0.012 176.201 176.094 0.159 0.000 1.022 121 V CA -0.419 61.969 62.300 0.147 0.000 0.850 121 V CB 2.066 33.983 31.823 0.157 0.000 0.992 121 V HN 0.987 nan 8.190 nan 0.000 0.426 122 S N 5.949 121.773 115.700 0.207 0.000 2.509 122 S HA 0.861 5.331 4.470 -0.000 0.000 0.297 122 S C -0.836 174.043 174.600 0.465 0.000 1.118 122 S CA -0.676 57.678 58.200 0.258 0.000 1.074 122 S CB 1.663 64.906 63.200 0.072 0.000 1.038 122 S HN 0.509 nan 8.310 nan 0.000 0.498 123 I N 2.608 123.474 120.570 0.493 0.000 2.534 123 I HA 0.396 4.566 4.170 -0.000 0.000 0.288 123 I C -1.397 174.906 176.117 0.310 0.000 1.077 123 I CA -0.596 60.947 61.300 0.406 0.000 1.051 123 I CB 1.817 39.929 38.000 0.187 0.000 1.234 123 I HN 0.671 nan 8.210 nan 0.000 0.425 124 F N 7.219 127.176 119.950 0.011 0.000 2.415 124 F HA 0.511 5.038 4.527 -0.000 0.000 0.348 124 F C -0.211 175.522 175.800 -0.112 0.000 1.119 124 F CA -0.667 57.151 58.000 -0.304 0.000 1.069 124 F CB 0.919 39.511 39.000 -0.680 0.000 1.124 124 F HN 0.166 nan 8.300 nan 0.000 0.472 125 I N 7.503 127.864 120.570 -0.348 0.000 2.291 125 I HA 0.182 4.352 4.170 -0.000 0.000 0.290 125 I C -0.081 176.013 176.117 -0.037 0.000 1.050 125 I CA -0.473 60.748 61.300 -0.131 0.000 1.245 125 I CB 0.556 38.458 38.000 -0.162 0.000 1.405 125 I HN 0.610 nan 8.210 nan 0.000 0.478 126 M N 10.470 130.170 119.600 0.167 0.000 2.216 126 M HA 0.446 4.926 4.480 -0.000 0.000 0.356 126 M C -2.267 174.091 176.300 0.097 0.000 1.205 126 M CA -1.618 53.812 55.300 0.216 0.000 1.122 126 M CB 0.894 33.596 32.600 0.170 0.000 1.571 126 M HN 0.213 nan 8.290 nan 0.000 0.464 127 P HA 0.238 nan 4.420 nan 0.000 0.272 127 P C -2.555 174.770 177.300 0.042 0.000 1.240 127 P CA -1.131 61.999 63.100 0.049 0.000 0.791 127 P CB -0.171 31.556 31.700 0.046 0.000 0.978 128 P HA -0.008 nan 4.420 nan 0.000 0.231 128 P C 0.109 177.421 177.300 0.021 0.000 1.168 128 P CA 1.022 64.136 63.100 0.023 0.000 0.779 128 P CB 0.155 31.865 31.700 0.017 0.000 0.844 129 S N -3.541 112.172 115.700 0.022 0.000 2.615 129 S HA 0.350 4.820 4.470 -0.000 0.000 0.268 129 S C 0.456 175.069 174.600 0.022 0.000 1.146 129 S CA -0.705 57.507 58.200 0.019 0.000 0.818 129 S CB 0.464 63.672 63.200 0.014 0.000 1.111 129 S HN -0.209 nan 8.310 nan 0.000 0.465 130 M N 1.155 120.767 119.600 0.020 0.000 2.229 130 M HA 0.129 4.609 4.480 -0.000 0.000 0.264 130 M C 1.817 178.128 176.300 0.019 0.000 1.063 130 M CA 1.783 57.096 55.300 0.022 0.000 1.114 130 M CB -0.796 31.816 32.600 0.020 0.000 1.387 130 M HN 0.828 nan 8.290 nan 0.000 0.420 131 E N 0.328 120.537 120.200 0.014 0.000 2.072 131 E HA -0.194 4.156 4.350 -0.000 0.000 0.191 131 E C 1.824 178.430 176.600 0.011 0.000 0.985 131 E CA 1.417 57.823 56.400 0.011 0.000 0.801 131 E CB -0.159 29.546 29.700 0.009 0.000 0.750 131 E HN 0.653 nan 8.360 nan 0.000 0.452 132 E N 0.428 120.635 120.200 0.012 0.000 2.085 132 E HA -0.207 4.143 4.350 -0.000 0.000 0.194 132 E C 2.245 178.852 176.600 0.011 0.000 0.994 132 E CA 0.942 57.348 56.400 0.010 0.000 0.801 132 E CB -0.206 29.500 29.700 0.011 0.000 0.743 132 E HN 0.122 nan 8.360 nan 0.000 0.453 133 L N 1.418 122.651 121.223 0.017 0.000 2.012 133 L HA -0.243 4.097 4.340 -0.000 0.000 0.210 133 L C 2.592 179.469 176.870 0.012 0.000 1.073 133 L CA 2.779 57.631 54.840 0.019 0.000 0.748 133 L CB -0.808 41.271 42.059 0.033 0.000 0.891 133 L HN -0.020 nan 8.230 nan 0.000 0.431 134 R N 0.097 120.604 120.500 0.012 0.000 2.120 134 R HA 0.021 4.361 4.340 -0.000 0.000 0.234 134 R C 2.242 178.543 176.300 0.002 0.000 1.123 134 R CA 1.688 57.793 56.100 0.007 0.000 0.975 134 R CB -2.017 28.289 30.300 0.009 0.000 0.866 134 R HN 0.605 nan 8.270 nan 0.000 0.446 135 R N 0.430 120.931 120.500 0.003 0.000 2.423 135 R HA 0.541 4.881 4.340 -0.000 0.000 0.248 135 R C 1.144 177.443 176.300 -0.001 0.000 1.019 135 R CA 0.903 57.003 56.100 0.000 0.000 1.119 135 R CB -1.432 28.869 30.300 0.002 0.000 1.176 135 R HN 1.010 nan 8.270 nan 0.000 0.526 151 R N 0.037 120.569 120.500 0.054 0.000 2.081 151 R HA 0.321 4.661 4.340 -0.000 0.000 0.235 151 R C 2.518 178.854 176.300 0.059 0.000 1.131 151 R CA 2.540 58.662 56.100 0.038 0.000 0.960 151 R CB -2.051 28.236 30.300 -0.022 0.000 0.856 151 R HN 1.637 nan 8.270 nan 0.000 0.436 152 L N 0.367 121.621 121.223 0.052 0.000 2.093 152 L HA 0.129 4.469 4.340 -0.000 0.000 0.208 152 L C 3.019 179.944 176.870 0.092 0.000 1.085 152 L CA 3.118 57.994 54.840 0.061 0.000 0.755 152 L CB -1.994 40.090 42.059 0.041 0.000 0.904 152 L HN 0.728 nan 8.230 nan 0.000 0.435 153 K N 0.092 120.548 120.400 0.094 0.000 2.057 153 K HA 0.018 4.338 4.320 -0.000 0.000 0.207 153 K C 2.644 179.355 176.600 0.186 0.000 1.049 153 K CA 1.901 58.253 56.287 0.109 0.000 0.931 153 K CB -1.884 30.662 32.500 0.077 0.000 0.714 153 K HN 0.865 nan 8.250 nan 0.000 0.440 154 G N 0.536 109.477 108.800 0.235 0.000 2.440 154 G HA2 -0.010 3.950 3.960 -0.000 0.000 0.218 154 G HA3 -0.010 3.950 3.960 -0.000 0.000 0.218 154 G C 2.020 177.181 174.900 0.435 0.000 1.154 154 G CA 1.681 47.026 45.100 0.408 0.000 0.767 154 G HN 0.816 nan 8.290 nan 0.000 0.552 155 A N 1.108 124.100 122.820 0.286 0.000 1.898 155 A HA 0.332 4.652 4.320 -0.000 0.000 0.216 155 A C 2.829 180.532 177.584 0.199 0.000 1.181 155 A CA 2.140 54.319 52.037 0.237 0.000 0.620 155 A CB -0.806 18.276 19.000 0.137 0.000 0.819 155 A HN 0.804 nan 8.150 nan 0.000 0.442 156 A N -1.051 121.866 122.820 0.162 0.000 1.940 156 A HA -0.086 4.234 4.320 -0.000 0.000 0.219 156 A C 2.028 179.679 177.584 0.112 0.000 1.176 156 A CA 1.730 53.831 52.037 0.107 0.000 0.631 156 A CB -0.728 18.324 19.000 0.086 0.000 0.814 156 A HN 0.688 nan 8.150 nan 0.000 0.446 157 F N 1.062 121.032 119.950 0.033 0.000 2.102 157 F HA -0.128 4.398 4.527 -0.000 0.000 0.298 157 F C 2.144 177.940 175.800 -0.006 0.000 1.105 157 F CA 1.982 59.974 58.000 -0.014 0.000 1.239 157 F CB -0.499 38.535 39.000 0.057 0.000 0.991 157 F HN 0.390 nan 8.300 nan 0.000 0.474 158 E N 0.469 120.665 120.200 -0.006 0.000 2.038 158 E HA -0.250 4.100 4.350 -0.000 0.000 0.195 158 E C 2.388 178.966 176.600 -0.037 0.000 1.000 158 E CA 1.955 58.361 56.400 0.010 0.000 0.803 158 E CB -0.447 29.466 29.700 0.355 0.000 0.750 158 E HN 0.463 nan 8.360 nan 0.000 0.448 159 I N 1.612 122.169 120.570 -0.021 0.000 2.264 159 I HA -0.293 3.877 4.170 -0.000 0.000 0.248 159 I C 2.675 178.521 176.117 -0.452 0.000 1.111 159 I CA 1.291 62.440 61.300 -0.251 0.000 1.382 159 I CB -0.430 37.526 38.000 -0.073 0.000 1.060 159 I HN 0.130 nan 8.210 nan 0.000 0.418 160 S N -0.013 115.446 115.700 -0.401 0.000 2.440 160 S HA -0.257 4.213 4.470 -0.000 0.000 0.238 160 S C 1.615 175.868 174.600 -0.579 0.000 1.010 160 S CA 1.368 59.283 58.200 -0.473 0.000 0.972 160 S CB -0.815 62.097 63.200 -0.481 0.000 0.774 160 S HN 0.564 nan 8.310 nan 0.000 0.501 161 H N 0.504 119.259 119.070 -0.525 0.000 2.547 161 H HA 0.172 4.728 4.556 -0.000 0.000 0.266 161 H C 2.361 177.649 175.328 -0.068 0.000 0.988 161 H CA 0.693 56.562 56.048 -0.299 0.000 1.147 161 H CB -0.597 28.842 29.762 -0.539 0.000 1.365 161 H HN 0.784 nan 8.280 nan 0.000 0.589 162 C N 0.292 119.339 119.300 -0.421 0.000 2.419 162 C HA -0.075 4.385 4.460 -0.000 0.000 0.283 162 C C 2.058 177.023 174.990 -0.041 0.000 1.373 162 C CA 0.282 58.981 59.018 -0.531 0.000 1.781 162 C CB -0.441 26.653 27.740 -1.077 0.000 1.886 162 C HN 0.522 nan 8.230 nan 0.000 0.520 163 E N 1.498 121.676 120.200 -0.037 0.000 2.267 163 E HA -0.101 4.249 4.350 -0.000 0.000 0.197 163 E C 2.300 178.948 176.600 0.080 0.000 0.998 163 E CA 1.350 57.757 56.400 0.011 0.000 0.830 163 E CB -0.158 29.521 29.700 -0.034 0.000 0.751 163 E HN 0.893 nan 8.360 nan 0.000 0.491 164 A N 0.111 123.044 122.820 0.189 0.000 2.238 164 A HA 0.053 4.373 4.320 -0.000 0.000 0.210 164 A C 0.140 177.793 177.584 0.115 0.000 1.179 164 A CA -0.052 52.031 52.037 0.076 0.000 0.827 164 A CB 0.044 18.986 19.000 -0.097 0.000 0.856 164 A HN 0.050 nan 8.150 nan 0.000 0.488 165 Y N 0.537 120.899 120.300 0.104 0.000 2.301 165 Y HA 0.191 4.741 4.550 0.000 0.000 0.328 165 Y C 1.141 177.071 175.900 0.051 0.000 1.242 165 Y CA -0.762 57.426 58.100 0.147 0.000 1.323 165 Y CB 0.577 39.197 38.460 0.267 0.000 1.266 165 Y HN 0.206 nan 8.280 nan 0.000 0.527 166 D N 0.559 121.062 120.400 0.172 0.000 2.117 166 D HA -0.152 4.488 4.640 -0.000 0.000 0.198 166 D C -0.492 175.635 176.300 -0.288 0.000 0.982 166 D CA 1.805 55.752 54.000 -0.087 0.000 0.828 166 D CB -0.013 40.750 40.800 -0.061 0.000 0.967 166 D HN 0.410 nan 8.370 nan 0.000 0.464 167 Y N -1.026 119.382 120.300 0.180 0.000 2.545 167 Y HA 0.483 5.033 4.550 -0.000 0.000 0.348 167 Y C -0.225 175.774 175.900 0.164 0.000 1.002 167 Y CA -1.061 57.123 58.100 0.141 0.000 1.039 167 Y CB 2.283 40.810 38.460 0.111 0.000 1.271 167 Y HN -0.421 nan 8.280 nan 0.000 0.467 168 V N 4.086 124.164 119.914 0.273 0.000 2.709 168 V HA 0.545 4.665 4.120 -0.000 0.000 0.308 168 V C -0.674 175.515 176.094 0.158 0.000 1.062 168 V CA -0.847 61.571 62.300 0.197 0.000 0.901 168 V CB 2.039 33.931 31.823 0.115 0.000 1.003 168 V HN 0.588 nan 8.190 nan 0.000 0.425 169 I N 3.787 124.437 120.570 0.134 0.000 2.533 169 I HA 0.464 4.634 4.170 -0.000 0.000 0.290 169 I C -0.658 175.503 176.117 0.075 0.000 1.056 169 I CA -0.983 60.369 61.300 0.087 0.000 1.057 169 I CB 2.434 40.467 38.000 0.056 0.000 1.240 169 I HN 0.274 nan 8.210 nan 0.000 0.423 170 V N 4.501 124.448 119.914 0.056 0.000 2.432 170 V HA 0.145 4.265 4.120 -0.000 0.000 0.271 170 V C 0.319 176.431 176.094 0.030 0.000 1.046 170 V CA -0.487 61.841 62.300 0.047 0.000 0.945 170 V CB 1.179 33.025 31.823 0.037 0.000 0.992 170 V HN 0.662 nan 8.190 nan 0.000 0.471 171 N N 4.306 123.021 118.700 0.025 0.000 2.968 171 N HA 0.097 4.837 4.740 -0.000 0.000 0.271 171 N C 1.065 176.581 175.510 0.009 0.000 1.174 171 N CA -0.032 53.024 53.050 0.010 0.000 1.096 171 N CB 0.441 38.928 38.487 -0.000 0.000 1.403 171 N HN 0.594 nan 8.380 nan 0.000 0.522 172 E N 0.214 120.419 120.200 0.009 0.000 2.112 172 E HA -0.076 4.274 4.350 -0.000 0.000 0.190 172 E C -0.413 176.189 176.600 0.003 0.000 0.979 172 E CA 0.919 57.324 56.400 0.007 0.000 0.814 172 E CB 0.172 29.877 29.700 0.008 0.000 0.762 172 E HN 0.634 nan 8.360 nan 0.000 0.460 173 D N -0.602 119.799 120.400 0.001 0.000 2.855 173 D HA 0.113 4.753 4.640 -0.000 0.000 0.241 173 D C 0.487 176.784 176.300 -0.005 0.000 1.277 173 D CA -0.359 53.640 54.000 -0.002 0.000 0.918 173 D CB 1.134 41.933 40.800 -0.001 0.000 1.462 173 D HN -0.099 nan 8.370 nan 0.000 0.559 174 I N 2.664 123.230 120.570 -0.007 0.000 2.194 174 I HA -0.222 3.948 4.170 -0.000 0.000 0.246 174 I C 1.658 177.767 176.117 -0.013 0.000 1.093 174 I CA 1.506 62.799 61.300 -0.011 0.000 1.355 174 I CB 0.312 38.305 38.000 -0.012 0.000 1.046 174 I HN 0.497 nan 8.210 nan 0.000 0.413 175 E N 1.080 121.274 120.200 -0.011 0.000 2.072 175 E HA -0.300 4.050 4.350 -0.000 0.000 0.191 175 E C 1.921 178.514 176.600 -0.012 0.000 0.985 175 E CA 1.802 58.195 56.400 -0.012 0.000 0.801 175 E CB -0.200 29.494 29.700 -0.010 0.000 0.750 175 E HN 0.595 nan 8.360 nan 0.000 0.452 176 E N -0.511 119.684 120.200 -0.009 0.000 2.070 176 E HA -0.189 4.161 4.350 -0.000 0.000 0.197 176 E C 1.889 178.483 176.600 -0.011 0.000 1.004 176 E CA 2.384 58.779 56.400 -0.008 0.000 0.805 176 E CB -0.602 29.096 29.700 -0.003 0.000 0.744 176 E HN 0.256 nan 8.360 nan 0.000 0.451 177 T N 0.404 114.951 114.554 -0.011 0.000 2.684 177 T HA -0.204 4.146 4.350 -0.000 0.000 0.267 177 T C 1.859 176.545 174.700 -0.023 0.000 1.036 177 T CA 1.651 63.742 62.100 -0.014 0.000 1.148 177 T CB -0.652 68.208 68.868 -0.014 0.000 0.863 177 T HN 0.416 nan 8.240 nan 0.000 0.436 178 A N 2.147 124.953 122.820 -0.024 0.000 1.883 178 A HA -0.199 4.121 4.320 -0.000 0.000 0.217 178 A C 2.132 179.698 177.584 -0.030 0.000 1.186 178 A CA 1.949 53.970 52.037 -0.028 0.000 0.624 178 A CB -0.739 18.246 19.000 -0.024 0.000 0.822 178 A HN 0.385 nan 8.150 nan 0.000 0.444 179 D N -0.608 119.777 120.400 -0.025 0.000 2.144 179 D HA -0.119 4.521 4.640 -0.000 0.000 0.199 179 D C 2.195 178.476 176.300 -0.032 0.000 0.984 179 D CA 1.179 55.164 54.000 -0.025 0.000 0.834 179 D CB -0.360 40.429 40.800 -0.018 0.000 0.955 179 D HN 0.478 nan 8.370 nan 0.000 0.465 180 R N 0.157 120.638 120.500 -0.032 0.000 2.075 180 R HA 0.009 4.349 4.340 -0.000 0.000 0.232 180 R C 2.563 178.818 176.300 -0.075 0.000 1.126 180 R CA 0.609 56.683 56.100 -0.043 0.000 0.963 180 R CB -0.215 30.068 30.300 -0.028 0.000 0.858 180 R HN 0.230 nan 8.270 nan 0.000 0.435 181 I N 0.063 120.592 120.570 -0.070 0.000 2.179 181 I HA -0.288 3.882 4.170 -0.000 0.000 0.242 181 I C 2.598 178.661 176.117 -0.091 0.000 1.088 181 I CA 1.195 62.441 61.300 -0.091 0.000 1.357 181 I CB -0.350 37.611 38.000 -0.064 0.000 1.051 181 I HN 0.154 nan 8.210 nan 0.000 0.409 182 S N 1.043 116.704 115.700 -0.064 0.000 2.383 182 S HA -0.189 4.281 4.470 -0.000 0.000 0.229 182 S C 1.849 176.415 174.600 -0.058 0.000 1.030 182 S CA 1.739 59.907 58.200 -0.053 0.000 1.002 182 S CB -0.334 62.843 63.200 -0.038 0.000 0.829 182 S HN 0.410 nan 8.310 nan 0.000 0.467 183 N N 1.405 120.067 118.700 -0.063 0.000 2.142 183 N HA 0.035 4.775 4.740 -0.000 0.000 0.186 183 N C 1.715 177.171 175.510 -0.090 0.000 1.023 183 N CA 1.363 54.376 53.050 -0.060 0.000 0.852 183 N CB -0.519 37.940 38.487 -0.048 0.000 0.998 183 N HN 0.470 nan 8.380 nan 0.000 0.424 184 I N 0.398 120.872 120.570 -0.161 0.000 2.252 184 I HA -0.214 3.956 4.170 -0.000 0.000 0.245 184 I C 2.156 178.168 176.117 -0.174 0.000 1.102 184 I CA 0.515 61.649 61.300 -0.277 0.000 1.385 184 I CB -0.142 37.516 38.000 -0.569 0.000 1.064 184 I HN 0.053 nan 8.210 nan 0.000 0.414 185 L N 1.032 122.180 121.223 -0.124 0.000 2.012 185 L HA -0.208 4.132 4.340 -0.000 0.000 0.210 185 L C 2.605 179.452 176.870 -0.037 0.000 1.073 185 L CA 1.864 56.664 54.840 -0.067 0.000 0.748 185 L CB -0.590 41.436 42.059 -0.054 0.000 0.891 185 L HN 0.084 nan 8.230 nan 0.000 0.431 186 R N -0.775 119.702 120.500 -0.038 0.000 2.096 186 R HA -0.089 4.251 4.340 -0.000 0.000 0.235 186 R C 2.229 178.524 176.300 -0.007 0.000 1.127 186 R CA 1.189 57.277 56.100 -0.019 0.000 0.968 186 R CB -0.598 29.691 30.300 -0.019 0.000 0.861 186 R HN 0.540 nan 8.270 nan 0.000 0.440 187 A N 1.400 124.213 122.820 -0.011 0.000 1.855 187 A HA -0.157 4.163 4.320 -0.000 0.000 0.215 187 A C 1.909 179.512 177.584 0.032 0.000 1.191 187 A CA 1.194 53.239 52.037 0.013 0.000 0.613 187 A CB -0.271 18.741 19.000 0.021 0.000 0.829 187 A HN 0.151 nan 8.150 nan 0.000 0.442 188 E N 0.115 120.337 120.200 0.036 0.000 2.209 188 E HA -0.220 4.130 4.350 -0.000 0.000 0.196 188 E C 2.021 178.648 176.600 0.045 0.000 0.993 188 E CA 1.287 57.723 56.400 0.061 0.000 0.819 188 E CB -0.360 29.384 29.700 0.074 0.000 0.745 188 E HN 0.783 nan 8.360 nan 0.000 0.477 189 Q N -0.554 119.262 119.800 0.027 0.000 2.364 189 Q HA 0.034 4.374 4.340 -0.000 0.000 0.207 189 Q C 1.660 177.675 176.000 0.025 0.000 0.970 189 Q CA 0.667 56.483 55.803 0.023 0.000 0.888 189 Q CB 0.009 28.753 28.738 0.010 0.000 0.951 189 Q HN 0.268 nan 8.270 nan 0.000 0.469 190 M N 0.031 119.647 119.600 0.026 0.000 2.431 190 M HA 0.089 4.569 4.480 -0.000 0.000 0.237 190 M C -0.171 176.146 176.300 0.029 0.000 1.130 190 M CA 0.095 55.409 55.300 0.024 0.000 1.002 190 M CB 0.550 33.162 32.600 0.020 0.000 1.524 190 M HN -0.162 nan 8.290 nan 0.000 0.482 191 K N 1.207 121.629 120.400 0.037 0.000 2.451 191 K HA 0.052 4.372 4.320 -0.000 0.000 0.280 191 K C 0.907 177.526 176.600 0.032 0.000 1.020 191 K CA 0.266 56.576 56.287 0.038 0.000 1.008 191 K CB 0.983 33.513 32.500 0.049 0.000 0.917 191 K HN 0.129 nan 8.250 nan 0.000 0.478 192 T N 1.172 115.741 114.554 0.025 0.000 2.788 192 T HA -0.163 4.187 4.350 -0.000 0.000 0.268 192 T C 1.903 176.618 174.700 0.025 0.000 1.044 192 T CA 1.767 63.880 62.100 0.021 0.000 1.139 192 T CB -0.336 68.540 68.868 0.013 0.000 0.867 192 T HN 0.861 nan 8.240 nan 0.000 0.454 193 C N 1.864 121.179 119.300 0.026 0.000 2.422 193 C HA 0.132 4.592 4.460 -0.000 0.000 0.286 193 C C 2.341 177.356 174.990 0.042 0.000 1.412 193 C CA -0.160 58.875 59.018 0.027 0.000 1.786 193 C CB -1.337 26.415 27.740 0.020 0.000 1.835 193 C HN 0.414 nan 8.230 nan 0.000 0.533 194 R N 0.547 121.077 120.500 0.051 0.000 2.300 194 R HA 0.112 4.452 4.340 -0.000 0.000 0.199 194 R C 0.160 176.493 176.300 0.055 0.000 0.920 194 R CA 0.182 56.323 56.100 0.069 0.000 1.046 194 R CB -0.098 30.244 30.300 0.071 0.000 0.984 194 R HN 0.604 nan 8.270 nan 0.000 0.493 195 Q N 1.394 121.219 119.800 0.042 0.000 2.288 195 Q HA 0.200 4.540 4.340 -0.000 0.000 0.258 195 Q C -0.206 175.817 176.000 0.039 0.000 0.957 195 Q CA -0.022 55.803 55.803 0.037 0.000 0.919 195 Q CB 1.638 30.395 28.738 0.032 0.000 1.185 195 Q HN -0.096 nan 8.270 nan 0.000 0.408 196 V N 0.958 120.894 119.914 0.038 0.000 2.567 196 V HA 0.513 4.633 4.120 -0.000 0.000 0.289 196 V C 1.231 177.344 176.094 0.031 0.000 1.049 196 V CA 0.340 62.662 62.300 0.037 0.000 0.969 196 V CB 1.192 33.038 31.823 0.038 0.000 0.995 196 V HN 1.033 nan 8.190 nan 0.000 0.471 197 G N 3.306 112.123 108.800 0.029 0.000 2.176 197 G HA2 -0.243 3.717 3.960 -0.000 0.000 0.252 197 G HA3 -0.243 3.717 3.960 -0.000 0.000 0.252 197 G C 0.494 175.414 174.900 0.032 0.000 1.024 197 G CA 0.472 45.589 45.100 0.028 0.000 0.755 197 G HN 0.776 nan 8.290 nan 0.000 0.507 198 L N 0.251 121.494 121.223 0.034 0.000 2.046 198 L HA 0.170 4.510 4.340 -0.000 0.000 0.208 198 L C 3.122 180.018 176.870 0.043 0.000 1.077 198 L CA 3.567 58.431 54.840 0.039 0.000 0.747 198 L CB -0.894 41.185 42.059 0.033 0.000 0.896 198 L HN 0.634 nan 8.230 nan 0.000 0.432 199 R N -0.049 120.472 120.500 0.035 0.000 2.091 199 R HA -0.117 4.223 4.340 -0.000 0.000 0.238 199 R C 2.176 178.501 176.300 0.041 0.000 1.136 199 R CA 2.203 58.324 56.100 0.035 0.000 0.959 199 R CB -2.108 28.207 30.300 0.025 0.000 0.856 199 R HN 0.638 nan 8.270 nan 0.000 0.437 200 E N 0.662 120.883 120.200 0.035 0.000 2.106 200 E HA 0.064 4.413 4.350 -0.000 0.000 0.192 200 E C 2.112 178.735 176.600 0.038 0.000 0.984 200 E CA 1.306 57.725 56.400 0.031 0.000 0.806 200 E CB -0.603 29.110 29.700 0.023 0.000 0.750 200 E HN 0.542 nan 8.360 nan 0.000 0.458 201 L N 0.229 121.480 121.223 0.047 0.000 1.989 201 L HA -0.089 4.251 4.340 -0.000 0.000 0.211 201 L C 2.566 179.495 176.870 0.099 0.000 1.071 201 L CA 1.942 56.818 54.840 0.060 0.000 0.749 201 L CB -0.407 41.693 42.059 0.069 0.000 0.890 201 L HN 0.409 nan 8.230 nan 0.000 0.431 202 L N -0.863 120.437 121.223 0.128 0.000 2.083 202 L HA -0.200 4.140 4.340 -0.000 0.000 0.209 202 L C 2.511 179.478 176.870 0.163 0.000 1.083 202 L CA 1.464 56.429 54.840 0.208 0.000 0.752 202 L CB -0.719 41.422 42.059 0.136 0.000 0.899 202 L HN 0.362 nan 8.230 nan 0.000 0.433 203 E N 0.085 120.339 120.200 0.090 0.000 2.110 203 E HA -0.198 4.152 4.350 -0.000 0.000 0.193 203 E C 2.344 178.966 176.600 0.037 0.000 0.988 203 E CA 1.649 58.086 56.400 0.061 0.000 0.804 203 E CB -0.010 29.713 29.700 0.039 0.000 0.745 203 E HN 0.552 nan 8.360 nan 0.000 0.458 204 S N 0.216 115.928 115.700 0.020 0.000 2.377 204 S HA 0.011 4.481 4.470 -0.000 0.000 0.223 204 S C 1.905 176.461 174.600 -0.073 0.000 1.030 204 S CA 0.347 58.536 58.200 -0.018 0.000 0.970 204 S CB 0.113 63.302 63.200 -0.018 0.000 0.830 204 S HN 0.053 nan 8.310 nan 0.000 0.473 205 R N 0.041 120.474 120.500 -0.112 0.000 2.206 205 R HA 0.346 4.686 4.340 -0.000 0.000 0.198 205 R C -0.394 175.481 176.300 -0.708 0.000 0.986 205 R CA 0.378 56.249 56.100 -0.382 0.000 1.029 205 R CB -0.297 29.751 30.300 -0.420 0.000 0.966 205 R HN 0.526 nan 8.270 nan 0.000 0.487 206 F N 2.382 122.334 119.950 0.003 0.000 2.564 206 F HA 0.328 4.855 4.527 -0.000 0.000 0.329 206 F C -2.055 173.747 175.800 0.003 0.000 1.458 206 F CA -2.448 55.554 58.000 0.003 0.000 1.117 206 F CB 0.849 39.851 39.000 0.003 0.000 1.383 206 F HN -0.209 nan 8.300 nan 0.000 0.571 207 P HA 0.129 nan 4.420 nan 0.000 0.271 207 P C 0.058 177.397 177.300 0.066 0.000 1.216 207 P CA 0.140 63.276 63.100 0.060 0.000 0.771 207 P CB 1.426 33.138 31.700 0.020 0.000 0.864 208 I N 1.458 122.062 120.570 0.056 0.000 2.452 208 I HA 0.276 4.446 4.170 -0.000 0.000 0.287 208 I C 1.313 177.448 176.117 0.030 0.000 1.079 208 I CA 0.405 61.731 61.300 0.043 0.000 1.387 208 I CB 0.266 38.287 38.000 0.035 0.000 1.404 208 I HN 0.486 nan 8.210 nan 0.000 0.522 209 E N 0.000 120.216 120.200 0.026 0.000 2.725 209 E HA 0.000 4.350 4.350 -0.000 0.000 0.291 209 E CA 0.000 56.411 56.400 0.018 0.000 0.976 209 E CB 0.000 29.710 29.700 0.016 0.000 0.812 209 E HN 0.000 nan 8.360 nan 0.000 0.440