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 3f1h_1_D DATA FIRST_RESID 2 DATA SEQUENCE AVKKFKPYTP SRRFMTVADF SEITKTEPEK SLVKPLKKTG GRNNQGRITV DATA SEQUENCE RFRGGGHKRL YRIIDFKRWD KVGIPAKVAA IEYDPNRSAR IALLHYVDGE DATA SEQUENCE KRYIIAPDGL QVGQQVVAGP DAPIQVGNAL PLRFIPVGTV VHAVELEPKK DATA SEQUENCE GAKLARAAGT SAQIQGREGD YVILRLPSGE LRKVHGECYA TVGAVGNADH DATA SEQUENCE KNIVLGKAGR SRWLGRRPHV RGAAMNPVDH PHGGGEGRAP RGRPPASPWG DATA SEQUENCE WQTKGLKTRK RRKPSSRFII A VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 2 A HA 0.000 nan 4.320 nan 0.000 0.244 2 A C 0.000 177.547 177.584 -0.062 0.000 1.274 2 A CA 0.000 52.011 52.037 -0.044 0.000 0.836 2 A CB 0.000 18.983 19.000 -0.029 0.000 0.831 3 V N 1.156 121.028 119.914 -0.070 0.000 2.932 3 V HA 0.449 4.568 4.120 -0.001 0.000 0.307 3 V C -0.632 175.397 176.094 -0.109 0.000 1.147 3 V CA -0.631 61.617 62.300 -0.085 0.000 0.951 3 V CB 1.928 33.721 31.823 -0.050 0.000 1.031 3 V HN 0.589 nan 8.190 nan 0.000 0.426 4 K N 2.926 123.237 120.400 -0.148 0.000 2.234 4 K HA 0.565 4.884 4.320 -0.001 0.000 0.282 4 K C -0.310 176.121 176.600 -0.282 0.000 1.039 4 K CA -0.438 55.708 56.287 -0.235 0.000 0.928 4 K CB 0.985 33.312 32.500 -0.290 0.000 1.039 4 K HN 0.577 nan 8.250 nan 0.000 0.470 5 K N 2.370 122.581 120.400 -0.315 0.000 2.526 5 K HA 0.516 4.835 4.320 -0.001 0.000 0.256 5 K C -0.977 175.292 176.600 -0.551 0.000 1.035 5 K CA -0.253 55.891 56.287 -0.237 0.000 1.011 5 K CB 0.543 32.978 32.500 -0.108 0.000 1.343 5 K HN 0.420 nan 8.250 nan 0.000 0.510 6 F N -0.032 119.889 119.950 -0.048 0.000 2.604 6 F HA 0.307 4.833 4.527 -0.001 0.000 0.316 6 F C -0.262 175.469 175.800 -0.115 0.000 1.136 6 F CA -0.941 57.020 58.000 -0.065 0.000 0.989 6 F CB 1.825 40.746 39.000 -0.133 0.000 1.258 6 F HN 0.113 nan 8.300 nan 0.000 0.451 7 K N 4.464 124.940 120.400 0.126 0.000 2.448 7 K HA 0.158 4.478 4.320 -0.001 0.000 0.278 7 K C -2.205 174.349 176.600 -0.077 0.000 1.009 7 K CA -1.377 54.947 56.287 0.062 0.000 0.995 7 K CB 0.632 33.226 32.500 0.157 0.000 0.917 7 K HN 0.178 nan 8.250 nan 0.000 0.481 8 P HA -0.024 nan 4.420 nan 0.000 0.249 8 P C -0.809 176.415 177.300 -0.127 0.000 1.737 8 P CA 0.145 63.117 63.100 -0.213 0.000 1.128 8 P CB -0.516 31.080 31.700 -0.173 0.000 1.942 9 Y N 0.298 120.594 120.300 -0.005 0.000 2.490 9 Y HA 0.366 4.916 4.550 -0.000 0.000 0.281 9 Y C 0.750 176.640 175.900 -0.017 0.000 1.174 9 Y CA -0.548 57.549 58.100 -0.005 0.000 1.295 9 Y CB -0.072 38.394 38.460 0.011 0.000 1.062 9 Y HN 0.193 nan 8.280 nan 0.000 0.522 10 T N 0.617 115.107 114.554 -0.108 0.000 3.289 10 T HA 0.284 4.633 4.350 -0.001 0.000 0.370 10 T C -3.294 171.324 174.700 -0.137 0.000 1.546 10 T CA -1.552 60.507 62.100 -0.068 0.000 1.144 10 T CB 1.785 70.643 68.868 -0.017 0.000 1.379 10 T HN -0.129 nan 8.240 nan 0.000 0.478 11 P HA 0.179 nan 4.420 nan 0.000 0.272 11 P C 0.192 177.458 177.300 -0.057 0.000 1.254 11 P CA 0.909 63.970 63.100 -0.065 0.000 0.795 11 P CB 0.183 31.877 31.700 -0.011 0.000 1.022 12 S N -1.787 113.923 115.700 0.018 0.000 3.550 12 S HA -0.231 4.239 4.470 -0.001 0.000 0.372 12 S C 0.554 175.099 174.600 -0.091 0.000 0.966 12 S CA 1.245 59.452 58.200 0.011 0.000 1.229 12 S CB -1.951 61.233 63.200 -0.026 0.000 0.917 12 S HN 0.899 nan 8.310 nan 0.000 0.496 13 R N 0.333 120.750 120.500 -0.140 0.000 2.333 13 R HA 0.085 4.424 4.340 -0.001 0.000 0.082 13 R C 0.981 177.113 176.300 -0.280 0.000 0.528 13 R CA 0.654 56.581 56.100 -0.288 0.000 0.877 13 R CB -0.662 29.390 30.300 -0.413 0.000 1.050 13 R HN 0.640 nan 8.270 nan 0.000 0.526 14 R N -0.658 119.669 120.500 -0.289 0.000 2.265 14 R HA 0.285 4.624 4.340 -0.001 0.000 0.194 14 R C 0.451 176.459 176.300 -0.486 0.000 0.931 14 R CA 0.917 56.762 56.100 -0.424 0.000 1.032 14 R CB -0.086 29.859 30.300 -0.592 0.000 0.980 14 R HN 0.181 nan 8.270 nan 0.000 0.497 15 F N 0.500 120.431 119.950 -0.032 0.000 2.653 15 F HA 0.347 4.874 4.527 -0.000 0.000 0.288 15 F C 1.278 177.088 175.800 0.017 0.000 1.121 15 F CA -0.776 57.217 58.000 -0.012 0.000 1.384 15 F CB 0.213 39.194 39.000 -0.032 0.000 1.115 15 F HN -0.118 nan 8.300 nan 0.000 0.599 16 M N 2.006 121.704 119.600 0.163 0.000 2.245 16 M HA 0.068 4.548 4.480 -0.001 0.000 0.335 16 M C -0.016 176.444 176.300 0.266 0.000 1.155 16 M CA 0.860 56.237 55.300 0.128 0.000 1.055 16 M CB 0.367 32.938 32.600 -0.048 0.000 1.670 16 M HN 0.249 nan 8.290 nan 0.000 0.447 17 T N 2.212 116.901 114.554 0.226 0.000 2.894 17 T HA 0.693 5.043 4.350 -0.001 0.000 0.309 17 T C -0.947 173.876 174.700 0.206 0.000 1.208 17 T CA -0.965 61.277 62.100 0.237 0.000 1.016 17 T CB 1.718 70.650 68.868 0.107 0.000 1.192 17 T HN 0.763 nan 8.240 nan 0.000 0.491 18 V N 0.508 120.523 119.914 0.168 0.000 2.888 18 V HA 0.896 5.016 4.120 -0.001 0.000 0.309 18 V C -0.035 175.990 176.094 -0.115 0.000 1.114 18 V CA -0.523 61.840 62.300 0.104 0.000 0.940 18 V CB 1.342 33.309 31.823 0.241 0.000 1.021 18 V HN 1.615 nan 8.190 nan 0.000 0.426 19 A N 4.109 126.782 122.820 -0.246 0.000 2.425 19 A HA 0.504 4.823 4.320 -0.001 0.000 0.242 19 A C 0.027 177.166 177.584 -0.741 0.000 1.077 19 A CA 0.268 52.071 52.037 -0.390 0.000 0.781 19 A CB -0.021 18.823 19.000 -0.261 0.000 1.020 19 A HN 1.227 nan 8.150 nan 0.000 0.494 20 D N 0.620 120.760 120.400 -0.434 0.000 2.339 20 D HA 0.150 4.790 4.640 -0.001 0.000 0.256 20 D C -0.511 175.581 176.300 -0.346 0.000 1.214 20 D CA -0.153 53.633 54.000 -0.358 0.000 0.877 20 D CB 0.068 40.774 40.800 -0.157 0.000 1.111 20 D HN 0.344 nan 8.370 nan 0.000 0.478 21 F N 1.016 120.970 119.950 0.006 0.000 2.757 21 F HA 0.017 4.543 4.527 -0.001 0.000 0.292 21 F C 2.155 177.959 175.800 0.006 0.000 1.204 21 F CA -0.402 57.600 58.000 0.003 0.000 1.417 21 F CB -0.210 38.766 39.000 -0.040 0.000 1.001 21 F HN 0.319 nan 8.300 nan 0.000 0.508 22 S N -1.000 114.756 115.700 0.093 0.000 2.383 22 S HA -0.187 4.283 4.470 -0.001 0.000 0.227 22 S C 1.949 176.592 174.600 0.071 0.000 1.026 22 S CA 0.865 59.105 58.200 0.065 0.000 0.981 22 S CB -0.184 63.030 63.200 0.023 0.000 0.818 22 S HN 0.273 nan 8.310 nan 0.000 0.472 23 E N 1.425 121.669 120.200 0.074 0.000 2.209 23 E HA 0.079 4.429 4.350 -0.001 0.000 0.196 23 E C 0.451 177.102 176.600 0.085 0.000 0.993 23 E CA 0.238 56.680 56.400 0.069 0.000 0.819 23 E CB -0.429 29.312 29.700 0.069 0.000 0.745 23 E HN 0.633 nan 8.360 nan 0.000 0.477 24 I N 1.926 122.570 120.570 0.124 0.000 2.494 24 I HA -0.082 4.088 4.170 -0.001 0.000 0.289 24 I C 0.647 176.809 176.117 0.075 0.000 1.106 24 I CA 0.182 61.550 61.300 0.113 0.000 1.369 24 I CB 0.369 38.455 38.000 0.142 0.000 1.410 24 I HN -0.167 nan 8.210 nan 0.000 0.523 25 T N 8.186 122.773 114.554 0.056 0.000 3.058 25 T HA -0.024 4.325 4.350 -0.001 0.000 0.249 25 T C 0.575 175.297 174.700 0.037 0.000 0.949 25 T CA -0.262 61.862 62.100 0.040 0.000 1.204 25 T CB -0.770 68.115 68.868 0.029 0.000 0.963 25 T HN 0.500 nan 8.240 nan 0.000 0.634 26 K N 3.090 123.512 120.400 0.036 0.000 4.597 26 K HA -0.174 4.146 4.320 -0.001 0.000 0.315 26 K C 0.025 176.640 176.600 0.025 0.000 0.687 26 K CA 0.613 56.916 56.287 0.028 0.000 0.807 26 K CB -0.901 31.613 32.500 0.023 0.000 2.012 26 K HN 0.623 nan 8.250 nan 0.000 0.351 27 T N 0.810 115.377 114.554 0.023 0.000 4.058 27 T HA 0.033 4.382 4.350 -0.001 0.000 0.297 27 T C 0.454 175.165 174.700 0.018 0.000 0.675 27 T CA -0.656 61.459 62.100 0.026 0.000 0.974 27 T CB 0.702 69.594 68.868 0.039 0.000 1.115 27 T HN 0.531 nan 8.240 nan 0.000 0.480 28 E N 3.149 123.351 120.200 0.004 0.000 2.001 28 E HA 0.049 4.398 4.350 -0.001 0.000 0.193 28 E C -1.548 175.062 176.600 0.017 0.000 0.994 28 E CA 0.899 57.295 56.400 -0.005 0.000 0.815 28 E CB -0.782 28.907 29.700 -0.017 0.000 0.770 28 E HN 0.476 nan 8.360 nan 0.000 0.453 29 P HA 0.016 nan 4.420 nan 0.000 0.265 29 P C -0.379 176.949 177.300 0.046 0.000 1.193 29 P CA 0.407 63.523 63.100 0.026 0.000 0.765 29 P CB 0.455 32.168 31.700 0.022 0.000 0.823 30 E N 1.681 121.910 120.200 0.049 0.000 2.351 30 E HA 0.154 4.503 4.350 -0.001 0.000 0.255 30 E C -0.040 176.619 176.600 0.098 0.000 1.188 30 E CA -0.653 55.801 56.400 0.089 0.000 0.940 30 E CB 0.396 30.125 29.700 0.049 0.000 1.094 30 E HN 0.130 nan 8.360 nan 0.000 0.474 31 K N 1.077 121.570 120.400 0.155 0.000 2.083 31 K HA 0.022 4.341 4.320 -0.001 0.000 0.246 31 K C 1.015 177.633 176.600 0.031 0.000 1.160 31 K CA 0.144 56.462 56.287 0.052 0.000 1.060 31 K CB -0.623 31.834 32.500 -0.073 0.000 1.417 31 K HN 0.419 nan 8.250 nan 0.000 0.329 32 S N 3.593 119.308 115.700 0.025 0.000 2.409 32 S HA -0.197 4.272 4.470 -0.001 0.000 0.237 32 S C 0.926 175.527 174.600 0.002 0.000 1.060 32 S CA 1.226 59.434 58.200 0.013 0.000 1.052 32 S CB -0.579 62.626 63.200 0.009 0.000 0.871 32 S HN 0.557 nan 8.310 nan 0.000 0.465 33 L N 0.224 121.442 121.223 -0.008 0.000 2.356 33 L HA 0.181 4.521 4.340 -0.001 0.000 0.241 33 L C 1.195 178.051 176.870 -0.023 0.000 1.242 33 L CA -0.420 54.408 54.840 -0.019 0.000 0.820 33 L CB -0.729 41.313 42.059 -0.029 0.000 1.124 33 L HN -0.019 nan 8.230 nan 0.000 0.584 34 V N 1.171 121.067 119.914 -0.031 0.000 2.589 34 V HA -0.131 3.989 4.120 -0.001 0.000 0.232 34 V C 0.598 176.669 176.094 -0.039 0.000 1.131 34 V CA 1.428 63.709 62.300 -0.030 0.000 1.300 34 V CB -1.339 30.462 31.823 -0.036 0.000 1.254 34 V HN 0.862 nan 8.190 nan 0.000 0.485 35 K N 3.465 123.855 120.400 -0.017 0.000 3.010 35 K HA 0.331 4.651 4.320 -0.001 0.000 0.205 35 K C -2.461 174.133 176.600 -0.010 0.000 1.704 35 K CA 0.056 56.352 56.287 0.015 0.000 1.297 35 K CB 0.069 32.618 32.500 0.082 0.000 2.032 35 K HN 0.359 nan 8.250 nan 0.000 0.573 36 P HA 0.361 nan 4.420 nan 0.000 0.278 36 P C -1.491 175.815 177.300 0.009 0.000 1.266 36 P CA -0.312 62.775 63.100 -0.022 0.000 0.807 36 P CB 0.897 32.596 31.700 -0.001 0.000 1.094 37 L N -0.620 120.629 121.223 0.043 0.000 2.700 37 L HA 0.302 4.642 4.340 -0.001 0.000 0.255 37 L C -1.239 175.692 176.870 0.101 0.000 0.933 37 L CA -0.892 53.999 54.840 0.084 0.000 0.920 37 L CB 0.958 43.102 42.059 0.143 0.000 1.472 37 L HN 0.358 nan 8.230 nan 0.000 0.426 38 K N 3.000 123.439 120.400 0.066 0.000 2.440 38 K HA 0.364 4.683 4.320 -0.001 0.000 0.270 38 K C -0.620 176.015 176.600 0.058 0.000 0.980 38 K CA -0.371 55.946 56.287 0.050 0.000 0.953 38 K CB 0.732 33.249 32.500 0.028 0.000 0.925 38 K HN 0.619 nan 8.250 nan 0.000 0.497 39 K N 0.413 120.835 120.400 0.036 0.000 2.509 39 K HA 0.399 4.719 4.320 -0.001 0.000 0.266 39 K C -1.513 175.087 176.600 -0.000 0.000 0.987 39 K CA -0.613 55.682 56.287 0.014 0.000 0.868 39 K CB 2.392 34.909 32.500 0.029 0.000 1.421 39 K HN 0.914 nan 8.250 nan 0.000 0.444 40 T N -0.764 113.783 114.554 -0.012 0.000 2.749 40 T HA 0.622 4.971 4.350 -0.001 0.000 0.310 40 T C -0.768 173.930 174.700 -0.005 0.000 1.496 40 T CA -0.322 61.776 62.100 -0.005 0.000 1.006 40 T CB 1.339 70.205 68.868 -0.004 0.000 1.457 40 T HN 0.977 nan 8.240 nan 0.000 0.497 41 G N -0.663 108.140 108.800 0.005 0.000 3.409 41 G HA2 0.315 4.275 3.960 -0.001 0.000 0.686 41 G HA3 0.315 4.275 3.960 -0.001 0.000 0.686 41 G C 0.579 175.485 174.900 0.012 0.000 1.017 41 G CA -0.050 45.054 45.100 0.006 0.000 0.854 41 G HN 1.448 nan 8.290 nan 0.000 0.508 42 G N 1.684 110.494 108.800 0.017 0.000 2.880 42 G HA2 0.515 4.474 3.960 -0.001 0.000 0.209 42 G HA3 0.515 4.474 3.960 -0.001 0.000 0.209 42 G C 0.725 175.634 174.900 0.016 0.000 1.157 42 G CA 1.144 46.258 45.100 0.023 0.000 0.779 42 G HN 1.446 nan 8.290 nan 0.000 0.539 43 R N -0.991 119.513 120.500 0.008 0.000 2.752 43 R HA 0.167 4.507 4.340 -0.001 0.000 0.277 43 R C -0.721 175.578 176.300 -0.002 0.000 1.024 43 R CA -0.774 55.327 56.100 0.002 0.000 0.866 43 R CB -0.008 30.292 30.300 -0.000 0.000 1.278 43 R HN 0.031 nan 8.270 nan 0.000 0.473 44 N N 0.674 119.371 118.700 -0.005 0.000 2.250 44 N HA -0.126 4.614 4.740 -0.001 0.000 0.256 44 N C 0.292 175.798 175.510 -0.007 0.000 1.302 44 N CA 0.784 53.829 53.050 -0.008 0.000 0.894 44 N CB -0.075 38.405 38.487 -0.011 0.000 1.067 44 N HN 0.783 nan 8.380 nan 0.000 0.487 45 N N -1.647 117.048 118.700 -0.008 0.000 2.416 45 N HA -0.099 4.641 4.740 -0.001 0.000 0.177 45 N C -0.061 175.446 175.510 -0.005 0.000 1.036 45 N CA 0.650 53.696 53.050 -0.007 0.000 0.901 45 N CB -0.277 38.205 38.487 -0.008 0.000 0.976 45 N HN 0.650 nan 8.380 nan 0.000 0.444 46 Q N -0.809 118.988 119.800 -0.005 0.000 2.316 46 Q HA 0.491 4.830 4.340 -0.001 0.000 0.215 46 Q C 1.216 177.215 176.000 -0.002 0.000 1.020 46 Q CA -0.072 55.729 55.803 -0.003 0.000 0.970 46 Q CB 0.322 29.059 28.738 -0.003 0.000 1.187 46 Q HN 0.305 nan 8.270 nan 0.000 0.546 47 G N 0.128 108.928 108.800 -0.000 0.000 2.848 47 G HA2 -0.076 3.884 3.960 -0.001 0.000 0.208 47 G HA3 -0.076 3.884 3.960 -0.001 0.000 0.208 47 G C 0.240 175.140 174.900 0.000 0.000 1.152 47 G CA -0.102 44.998 45.100 0.000 0.000 0.789 47 G HN 0.125 nan 8.290 nan 0.000 0.531 48 R N 0.321 120.821 120.500 -0.000 0.000 2.594 48 R HA 0.233 4.573 4.340 -0.001 0.000 0.272 48 R C 0.521 176.821 176.300 -0.001 0.000 1.074 48 R CA -0.457 55.644 56.100 0.001 0.000 1.105 48 R CB 0.708 31.011 30.300 0.004 0.000 1.008 48 R HN 0.124 nan 8.270 nan 0.000 0.472 49 I N 1.561 122.129 120.570 -0.003 0.000 2.529 49 I HA 0.013 4.182 4.170 -0.001 0.000 0.284 49 I C 1.498 177.617 176.117 0.002 0.000 1.082 49 I CA 0.362 61.656 61.300 -0.009 0.000 1.406 49 I CB 0.853 38.834 38.000 -0.032 0.000 1.405 49 I HN 0.694 nan 8.210 nan 0.000 0.548 50 T N 1.438 115.992 114.554 0.001 0.000 3.087 50 T HA 0.298 4.648 4.350 -0.001 0.000 0.283 50 T C -0.087 174.623 174.700 0.016 0.000 0.956 50 T CA -0.161 61.942 62.100 0.005 0.000 0.894 50 T CB 0.115 68.975 68.868 -0.014 0.000 1.160 50 T HN 0.276 nan 8.240 nan 0.000 0.532 51 V N 2.503 122.427 119.914 0.017 0.000 2.532 51 V HA 0.481 4.601 4.120 -0.001 0.000 0.294 51 V C -0.326 175.755 176.094 -0.021 0.000 1.036 51 V CA -1.199 61.124 62.300 0.039 0.000 0.876 51 V CB 1.654 33.508 31.823 0.052 0.000 1.012 51 V HN 0.371 nan 8.190 nan 0.000 0.432 52 R N 3.555 123.991 120.500 -0.106 0.000 2.827 52 R HA 0.399 4.739 4.340 -0.001 0.000 0.269 52 R C 0.019 176.131 176.300 -0.314 0.000 1.048 52 R CA -0.221 55.573 56.100 -0.511 0.000 1.173 52 R CB -0.012 29.590 30.300 -1.162 0.000 1.070 52 R HN 0.577 nan 8.270 nan 0.000 0.498 53 F N -1.984 117.982 119.950 0.027 0.000 3.080 53 F HA -0.257 4.269 4.527 -0.001 0.000 0.292 53 F C 0.134 175.974 175.800 0.067 0.000 0.891 53 F CA 0.407 58.431 58.000 0.039 0.000 1.086 53 F CB -1.463 37.570 39.000 0.055 0.000 1.095 53 F HN 0.435 nan 8.300 nan 0.000 0.633 54 R N 0.394 120.982 120.500 0.147 0.000 2.782 54 R HA 0.880 5.219 4.340 -0.001 0.000 0.258 54 R C 0.797 177.158 176.300 0.102 0.000 1.055 54 R CA -0.201 55.972 56.100 0.122 0.000 1.065 54 R CB 1.367 31.716 30.300 0.083 0.000 1.172 54 R HN 0.627 nan 8.270 nan 0.000 0.510 55 G N -1.490 107.367 108.800 0.095 0.000 2.555 55 G HA2 0.239 4.199 3.960 -0.001 0.000 0.686 55 G HA3 0.239 4.199 3.960 -0.001 0.000 0.686 55 G C 0.394 175.355 174.900 0.102 0.000 1.275 55 G CA 0.038 45.189 45.100 0.086 0.000 0.871 55 G HN 1.013 nan 8.290 nan 0.000 0.603 56 G N -0.948 107.911 108.800 0.098 0.000 2.527 56 G HA2 0.373 4.333 3.960 -0.001 0.000 0.218 56 G HA3 0.373 4.333 3.960 -0.001 0.000 0.218 56 G C 2.314 177.299 174.900 0.142 0.000 1.177 56 G CA 1.245 46.416 45.100 0.118 0.000 0.695 56 G HN 3.022 nan 8.290 nan 0.000 0.517 57 G N 0.674 109.561 108.800 0.146 0.000 2.463 57 G HA2 0.013 3.972 3.960 -0.001 0.000 0.859 57 G HA3 0.013 3.972 3.960 -0.001 0.000 0.859 57 G C 0.071 175.108 174.900 0.228 0.000 1.376 57 G CA 1.295 46.493 45.100 0.164 0.000 0.889 57 G HN 2.100 nan 8.290 nan 0.000 0.511 58 H N 0.078 119.197 119.070 0.081 0.000 3.093 58 H HA 0.267 4.823 4.556 -0.001 0.000 0.311 58 H C 0.203 175.553 175.328 0.036 0.000 1.294 58 H CA -0.282 55.794 56.048 0.048 0.000 1.628 58 H CB -0.057 29.723 29.762 0.029 0.000 1.874 58 H HN 0.727 nan 8.280 nan 0.000 0.574 59 K N 4.000 124.247 120.400 -0.255 0.000 3.130 59 K HA -0.229 4.091 4.320 -0.001 0.000 0.365 59 K C -0.875 175.551 176.600 -0.289 0.000 0.979 59 K CA 0.989 57.115 56.287 -0.268 0.000 0.948 59 K CB 0.112 32.451 32.500 -0.269 0.000 1.473 59 K HN 0.658 nan 8.250 nan 0.000 0.379 60 R N 3.698 124.127 120.500 -0.119 0.000 2.513 60 R HA 0.324 4.664 4.340 -0.001 0.000 0.301 60 R C -0.837 175.454 176.300 -0.015 0.000 0.968 60 R CA -1.127 54.936 56.100 -0.062 0.000 0.872 60 R CB 1.010 31.306 30.300 -0.007 0.000 1.177 60 R HN 0.250 nan 8.270 nan 0.000 0.444 61 L N 3.612 124.829 121.223 -0.011 0.000 2.349 61 L HA 0.228 4.567 4.340 -0.001 0.000 0.275 61 L C -0.360 176.544 176.870 0.056 0.000 1.115 61 L CA -0.247 54.605 54.840 0.020 0.000 0.820 61 L CB 0.374 42.431 42.059 -0.004 0.000 1.135 61 L HN 0.590 nan 8.230 nan 0.000 0.445 62 Y N 3.938 124.218 120.300 -0.033 0.000 2.350 62 Y HA 0.435 4.985 4.550 -0.000 0.000 0.340 62 Y C -0.005 175.875 175.900 -0.032 0.000 1.006 62 Y CA -0.813 57.265 58.100 -0.037 0.000 1.166 62 Y CB 0.554 39.003 38.460 -0.018 0.000 1.168 62 Y HN 0.530 nan 8.280 nan 0.000 0.502 63 R N 6.486 126.593 120.500 -0.655 0.000 2.265 63 R HA 0.368 4.707 4.340 -0.001 0.000 0.314 63 R C -0.891 174.826 176.300 -0.971 0.000 1.053 63 R CA -0.328 55.393 56.100 -0.632 0.000 0.931 63 R CB 0.484 30.453 30.300 -0.552 0.000 1.024 63 R HN 0.709 nan 8.270 nan 0.000 0.457 64 I N 4.394 124.633 120.570 -0.551 0.000 2.396 64 I HA 0.154 4.324 4.170 -0.001 0.000 0.289 64 I C 0.135 176.159 176.117 -0.155 0.000 1.056 64 I CA -0.219 60.861 61.300 -0.366 0.000 1.365 64 I CB 0.394 38.331 38.000 -0.104 0.000 1.407 64 I HN 0.291 nan 8.210 nan 0.000 0.509 65 I N 4.599 125.056 120.570 -0.188 0.000 2.385 65 I HA 0.149 4.319 4.170 -0.001 0.000 0.294 65 I C 0.122 176.033 176.117 -0.343 0.000 0.988 65 I CA -0.445 60.642 61.300 -0.355 0.000 1.265 65 I CB 1.189 38.685 38.000 -0.839 0.000 1.388 65 I HN 0.533 nan 8.210 nan 0.000 0.480 66 D N 5.173 125.399 120.400 -0.291 0.000 2.416 66 D HA 0.096 4.736 4.640 -0.001 0.000 0.240 66 D C 0.280 176.431 176.300 -0.248 0.000 1.250 66 D CA 0.248 54.119 54.000 -0.215 0.000 0.967 66 D CB -0.226 40.492 40.800 -0.135 0.000 1.059 66 D HN 0.356 nan 8.370 nan 0.000 0.512 67 F N 1.981 121.910 119.950 -0.035 0.000 2.693 67 F HA 0.115 4.642 4.527 -0.000 0.000 0.303 67 F C 1.599 177.376 175.800 -0.038 0.000 1.097 67 F CA -0.177 57.822 58.000 -0.001 0.000 1.330 67 F CB 0.451 39.473 39.000 0.037 0.000 1.067 67 F HN 0.344 nan 8.300 nan 0.000 0.565 68 K N -0.083 120.276 120.400 -0.068 0.000 2.706 68 K HA 0.218 4.537 4.320 -0.001 0.000 0.203 68 K C 0.210 176.399 176.600 -0.684 0.000 1.102 68 K CA -0.640 55.398 56.287 -0.414 0.000 1.058 68 K CB 0.261 32.260 32.500 -0.835 0.000 0.779 68 K HN -0.060 nan 8.250 nan 0.000 0.483 69 R N 1.249 121.580 120.500 -0.281 0.000 2.500 69 R HA -0.160 4.180 4.340 -0.001 0.000 0.281 69 R C -0.337 175.792 176.300 -0.285 0.000 0.953 69 R CA 2.027 57.975 56.100 -0.255 0.000 1.108 69 R CB 0.064 30.324 30.300 -0.067 0.000 0.901 69 R HN 0.773 nan 8.270 nan 0.000 0.410 70 W N 2.581 123.670 121.300 -0.351 0.000 0.504 70 W HA -0.149 4.510 4.660 -0.000 0.000 0.133 70 W C 0.231 176.587 176.519 -0.272 0.000 0.584 70 W CA 0.434 57.457 57.345 -0.536 0.000 0.140 70 W CB -1.204 27.664 29.460 -0.987 0.000 0.607 70 W HN 0.638 nan 8.180 nan 0.000 0.299 71 D N 2.145 122.201 120.400 -0.574 0.000 2.263 71 D HA -0.084 4.556 4.640 -0.001 0.000 0.208 71 D C 0.741 176.936 176.300 -0.174 0.000 0.971 71 D CA 1.299 55.118 54.000 -0.300 0.000 0.867 71 D CB -0.365 40.158 40.800 -0.463 0.000 0.929 71 D HN 0.407 nan 8.370 nan 0.000 0.492 72 K N 1.241 121.513 120.400 -0.215 0.000 3.045 72 K HA 0.275 4.594 4.320 -0.001 0.000 0.214 72 K C -0.401 176.150 176.600 -0.082 0.000 1.213 72 K CA -0.418 55.744 56.287 -0.208 0.000 1.111 72 K CB 1.640 33.871 32.500 -0.448 0.000 1.454 72 K HN -0.054 nan 8.250 nan 0.000 0.498 73 V N 0.125 120.030 119.914 -0.015 0.000 3.032 73 V HA -0.002 4.118 4.120 -0.001 0.000 0.307 73 V C 1.726 177.836 176.094 0.026 0.000 1.097 73 V CA 1.027 63.345 62.300 0.031 0.000 1.191 73 V CB 0.356 32.214 31.823 0.059 0.000 0.964 73 V HN 0.913 nan 8.190 nan 0.000 0.494 74 G N 2.638 111.465 108.800 0.045 0.000 2.530 74 G HA2 -0.258 3.701 3.960 -0.001 0.000 0.247 74 G HA3 -0.258 3.701 3.960 -0.001 0.000 0.247 74 G C 0.249 175.183 174.900 0.057 0.000 1.067 74 G CA 0.428 45.554 45.100 0.043 0.000 0.650 74 G HN 0.636 nan 8.290 nan 0.000 0.531 75 I N 4.116 124.722 120.570 0.060 0.000 2.421 75 I HA 0.239 4.409 4.170 -0.001 0.000 0.291 75 I C -1.225 175.031 176.117 0.232 0.000 1.089 75 I CA -2.244 59.120 61.300 0.106 0.000 1.354 75 I CB 0.041 38.057 38.000 0.026 0.000 1.413 75 I HN 0.109 nan 8.210 nan 0.000 0.513 76 P HA 0.459 nan 4.420 nan 0.000 0.279 76 P C -0.894 176.443 177.300 0.062 0.000 1.282 76 P CA -0.430 62.735 63.100 0.108 0.000 0.788 76 P CB 1.552 33.284 31.700 0.053 0.000 1.139 77 A N -0.557 122.186 122.820 -0.127 0.000 2.577 77 A HA 0.424 4.743 4.320 -0.001 0.000 0.297 77 A C -0.852 176.619 177.584 -0.189 0.000 1.060 77 A CA -0.752 51.107 52.037 -0.296 0.000 0.697 77 A CB 1.185 19.630 19.000 -0.925 0.000 1.281 77 A HN 0.491 nan 8.150 nan 0.000 0.402 78 K N 2.099 122.427 120.400 -0.119 0.000 2.258 78 K HA 0.466 4.785 4.320 -0.001 0.000 0.284 78 K C -0.656 175.866 176.600 -0.130 0.000 1.051 78 K CA -0.319 55.923 56.287 -0.076 0.000 0.923 78 K CB 0.783 33.282 32.500 -0.001 0.000 1.046 78 K HN 0.489 nan 8.250 nan 0.000 0.474 79 V N 4.982 124.828 119.914 -0.113 0.000 2.381 79 V HA 0.034 4.153 4.120 -0.001 0.000 0.257 79 V C 1.154 177.180 176.094 -0.112 0.000 1.057 79 V CA 0.205 62.429 62.300 -0.127 0.000 1.013 79 V CB 0.146 31.922 31.823 -0.078 0.000 1.069 79 V HN 0.914 nan 8.190 nan 0.000 0.484 80 A N 3.908 126.609 122.820 -0.198 0.000 2.132 80 A HA 0.721 5.040 4.320 -0.001 0.000 0.213 80 A C 1.038 178.565 177.584 -0.095 0.000 1.154 80 A CA 0.879 52.827 52.037 -0.148 0.000 0.753 80 A CB 0.179 19.004 19.000 -0.293 0.000 0.826 80 A HN 1.164 nan 8.150 nan 0.000 0.469 81 A N -0.870 121.893 122.820 -0.096 0.000 2.601 81 A HA 0.614 4.933 4.320 -0.001 0.000 0.291 81 A C -1.636 175.950 177.584 0.003 0.000 1.075 81 A CA -0.403 51.617 52.037 -0.028 0.000 0.671 81 A CB 0.641 19.635 19.000 -0.011 0.000 1.277 81 A HN 0.221 nan 8.150 nan 0.000 0.417 82 I N 1.887 122.474 120.570 0.028 0.000 2.583 82 I HA 0.277 4.446 4.170 -0.001 0.000 0.276 82 I C -0.201 175.949 176.117 0.054 0.000 1.089 82 I CA 0.042 61.365 61.300 0.038 0.000 1.103 82 I CB 0.667 38.690 38.000 0.038 0.000 1.209 82 I HN 0.804 nan 8.210 nan 0.000 0.484 83 E N 3.166 123.394 120.200 0.046 0.000 2.280 83 E HA 0.311 4.661 4.350 -0.001 0.000 0.261 83 E C -1.024 175.608 176.600 0.054 0.000 1.088 83 E CA -0.728 55.700 56.400 0.047 0.000 0.915 83 E CB 1.733 31.448 29.700 0.024 0.000 1.141 83 E HN 0.346 nan 8.360 nan 0.000 0.433 84 Y N 1.235 121.497 120.300 -0.064 0.000 2.304 84 Y HA 0.173 4.723 4.550 -0.000 0.000 0.327 84 Y C -0.625 175.213 175.900 -0.104 0.000 1.209 84 Y CA -0.130 57.930 58.100 -0.067 0.000 1.299 84 Y CB 0.930 39.319 38.460 -0.118 0.000 1.249 84 Y HN 0.317 nan 8.280 nan 0.000 0.519 85 D N 7.431 127.418 120.400 -0.689 0.000 2.575 85 D HA 0.269 4.909 4.640 -0.001 0.000 0.250 85 D C -2.223 173.650 176.300 -0.711 0.000 1.279 85 D CA -2.136 51.519 54.000 -0.575 0.000 0.925 85 D CB 2.177 42.758 40.800 -0.366 0.000 1.261 85 D HN 0.348 nan 8.370 nan 0.000 0.567 86 P HA -0.034 nan 4.420 nan 0.000 0.223 86 P C 0.376 177.595 177.300 -0.135 0.000 1.151 86 P CA 0.492 63.389 63.100 -0.337 0.000 0.787 86 P CB 0.520 32.164 31.700 -0.093 0.000 0.788 87 N N 0.385 119.023 118.700 -0.104 0.000 2.314 87 N HA 0.052 4.792 4.740 -0.001 0.000 0.200 87 N C 0.768 176.282 175.510 0.006 0.000 1.135 87 N CA 0.242 53.294 53.050 0.005 0.000 0.835 87 N CB 0.503 39.061 38.487 0.118 0.000 0.989 87 N HN 0.446 nan 8.380 nan 0.000 0.478 88 R N -1.635 118.830 120.500 -0.058 0.000 2.747 88 R HA 0.352 4.692 4.340 -0.001 0.000 0.272 88 R C 0.505 176.738 176.300 -0.112 0.000 1.032 88 R CA -0.643 55.430 56.100 -0.045 0.000 0.896 88 R CB 0.242 30.540 30.300 -0.004 0.000 1.253 88 R HN -0.147 nan 8.270 nan 0.000 0.461 89 S N -0.172 115.445 115.700 -0.139 0.000 2.414 89 S HA 0.067 4.536 4.470 -0.001 0.000 0.227 89 S C 1.160 175.606 174.600 -0.257 0.000 1.022 89 S CA 0.403 58.400 58.200 -0.339 0.000 0.958 89 S CB -0.159 62.841 63.200 -0.333 0.000 0.797 89 S HN 0.706 nan 8.310 nan 0.000 0.493 90 A N 2.412 125.155 122.820 -0.128 0.000 2.272 90 A HA 0.641 4.960 4.320 -0.001 0.000 0.275 90 A C 0.336 177.879 177.584 -0.068 0.000 1.096 90 A CA -0.751 51.239 52.037 -0.078 0.000 0.822 90 A CB 0.437 19.412 19.000 -0.041 0.000 1.088 90 A HN 0.249 nan 8.150 nan 0.000 0.495 91 R N -0.033 120.448 120.500 -0.032 0.000 2.500 91 R HA 0.509 4.849 4.340 -0.001 0.000 0.277 91 R C -0.163 176.104 176.300 -0.055 0.000 1.026 91 R CA -0.403 55.684 56.100 -0.022 0.000 1.058 91 R CB 0.352 30.675 30.300 0.038 0.000 1.078 91 R HN 0.767 nan 8.270 nan 0.000 0.509 92 I N -1.905 118.608 120.570 -0.095 0.000 2.648 92 I HA 0.715 4.885 4.170 -0.001 0.000 0.304 92 I C -0.365 175.737 176.117 -0.026 0.000 1.009 92 I CA -1.213 60.020 61.300 -0.112 0.000 1.114 92 I CB 2.260 40.078 38.000 -0.302 0.000 1.293 92 I HN 0.446 nan 8.210 nan 0.000 0.449 93 A N 6.453 129.292 122.820 0.032 0.000 2.288 93 A HA 0.582 4.902 4.320 -0.001 0.000 0.320 93 A C -0.634 177.032 177.584 0.136 0.000 1.217 93 A CA -0.618 51.452 52.037 0.056 0.000 0.840 93 A CB 1.034 20.037 19.000 0.006 0.000 1.179 93 A HN 0.869 nan 8.150 nan 0.000 0.504 94 L N 3.906 125.196 121.223 0.112 0.000 2.319 94 L HA 0.558 4.897 4.340 -0.001 0.000 0.280 94 L C -1.303 175.395 176.870 -0.287 0.000 1.099 94 L CA -0.779 53.984 54.840 -0.128 0.000 0.828 94 L CB 0.670 42.619 42.059 -0.183 0.000 1.150 94 L HN 0.683 nan 8.230 nan 0.000 0.442 95 L N 2.793 123.806 121.223 -0.350 0.000 2.356 95 L HA 0.485 4.825 4.340 -0.001 0.000 0.277 95 L C -0.517 176.115 176.870 -0.397 0.000 0.996 95 L CA -0.665 53.935 54.840 -0.400 0.000 0.822 95 L CB 1.333 43.166 42.059 -0.377 0.000 1.256 95 L HN 0.353 nan 8.230 nan 0.000 0.413 96 H N 2.696 121.651 119.070 -0.191 0.000 2.782 96 H HA 0.303 4.858 4.556 -0.001 0.000 0.285 96 H C -0.638 174.603 175.328 -0.146 0.000 1.093 96 H CA -0.284 55.691 56.048 -0.121 0.000 1.410 96 H CB 0.277 29.994 29.762 -0.076 0.000 1.439 96 H HN 0.574 nan 8.280 nan 0.000 0.469 97 Y N 1.012 121.340 120.300 0.047 0.000 2.296 97 Y HA -0.097 4.453 4.550 -0.001 0.000 0.343 97 Y C 2.026 177.934 175.900 0.014 0.000 1.292 97 Y CA -0.125 57.980 58.100 0.009 0.000 1.490 97 Y CB 0.749 39.197 38.460 -0.021 0.000 1.359 97 Y HN 0.419 nan 8.280 nan 0.000 0.599 98 V N -2.354 117.673 119.914 0.188 0.000 2.719 98 V HA -0.137 3.983 4.120 -0.001 0.000 0.252 98 V C 1.422 177.561 176.094 0.074 0.000 1.065 98 V CA 1.645 64.003 62.300 0.096 0.000 1.086 98 V CB -0.316 31.550 31.823 0.071 0.000 0.700 98 V HN 0.761 nan 8.190 nan 0.000 0.467 99 D N 1.415 121.868 120.400 0.089 0.000 2.228 99 D HA -0.043 4.597 4.640 -0.001 0.000 0.203 99 D C 1.974 178.285 176.300 0.019 0.000 0.988 99 D CA 2.334 56.350 54.000 0.026 0.000 0.864 99 D CB -0.089 40.694 40.800 -0.028 0.000 0.928 99 D HN 0.773 nan 8.370 nan 0.000 0.469 100 G N 0.503 109.332 108.800 0.049 0.000 2.349 100 G HA2 -0.275 3.684 3.960 -0.001 0.000 0.213 100 G HA3 -0.275 3.684 3.960 -0.001 0.000 0.213 100 G C 0.322 175.250 174.900 0.046 0.000 1.044 100 G CA 0.227 45.340 45.100 0.021 0.000 0.633 100 G HN 0.441 nan 8.290 nan 0.000 0.506 101 E N 1.823 122.052 120.200 0.048 0.000 2.452 101 E HA 0.397 4.746 4.350 -0.001 0.000 0.261 101 E C 0.111 176.814 176.600 0.171 0.000 0.987 101 E CA 0.256 56.682 56.400 0.043 0.000 0.926 101 E CB 0.239 29.898 29.700 -0.068 0.000 0.934 101 E HN 0.439 nan 8.360 nan 0.000 0.452 102 K N 4.303 124.760 120.400 0.096 0.000 2.164 102 K HA 0.537 4.857 4.320 -0.001 0.000 0.258 102 K C -0.305 176.274 176.600 -0.035 0.000 0.951 102 K CA -0.789 55.540 56.287 0.070 0.000 0.844 102 K CB 1.746 34.272 32.500 0.042 0.000 1.099 102 K HN 0.451 nan 8.250 nan 0.000 0.435 103 R N 1.319 121.762 120.500 -0.095 0.000 2.781 103 R HA 0.345 4.684 4.340 -0.001 0.000 0.269 103 R C -1.316 174.810 176.300 -0.290 0.000 1.025 103 R CA -1.049 54.961 56.100 -0.150 0.000 0.914 103 R CB 0.822 31.146 30.300 0.039 0.000 1.236 103 R HN 0.430 nan 8.270 nan 0.000 0.465 104 Y N 0.608 120.835 120.300 -0.122 0.000 2.331 104 Y HA 0.412 4.961 4.550 -0.001 0.000 0.338 104 Y C 0.185 175.966 175.900 -0.199 0.000 0.992 104 Y CA -0.881 57.118 58.100 -0.167 0.000 1.121 104 Y CB 1.238 39.577 38.460 -0.203 0.000 1.184 104 Y HN 0.417 nan 8.280 nan 0.000 0.469 105 I N 4.362 124.948 120.570 0.027 0.000 2.676 105 I HA 0.476 4.646 4.170 -0.001 0.000 0.309 105 I C -0.648 175.441 176.117 -0.046 0.000 0.990 105 I CA -1.341 59.932 61.300 -0.045 0.000 1.168 105 I CB 0.943 38.938 38.000 -0.007 0.000 1.343 105 I HN 0.393 nan 8.210 nan 0.000 0.482 106 I N 4.317 124.865 120.570 -0.038 0.000 2.618 106 I HA 0.413 4.583 4.170 -0.001 0.000 0.284 106 I C 0.496 176.634 176.117 0.034 0.000 1.146 106 I CA -0.333 60.976 61.300 0.015 0.000 1.425 106 I CB -0.622 37.457 38.000 0.131 0.000 1.383 106 I HN 0.569 nan 8.210 nan 0.000 0.562 107 A N 8.309 131.125 122.820 -0.006 0.000 2.410 107 A HA 0.490 4.810 4.320 -0.001 0.000 0.292 107 A C -1.993 175.571 177.584 -0.034 0.000 1.232 107 A CA -1.172 50.863 52.037 -0.003 0.000 0.893 107 A CB -1.019 17.978 19.000 -0.004 0.000 1.131 107 A HN 0.690 nan 8.150 nan 0.000 0.530 108 P HA 0.062 nan 4.420 nan 0.000 0.273 108 P C -0.590 176.694 177.300 -0.027 0.000 1.250 108 P CA -0.296 62.765 63.100 -0.065 0.000 0.793 108 P CB 0.620 32.395 31.700 0.125 0.000 1.011 109 D N -0.134 120.249 120.400 -0.029 0.000 2.317 109 D HA 0.310 4.950 4.640 -0.001 0.000 0.252 109 D C 1.007 177.319 176.300 0.021 0.000 1.174 109 D CA 0.690 54.689 54.000 -0.002 0.000 0.866 109 D CB -0.636 40.164 40.800 -0.001 0.000 1.127 109 D HN 0.659 nan 8.370 nan 0.000 0.467 110 G N 3.931 112.744 108.800 0.020 0.000 2.255 110 G HA2 -0.164 3.795 3.960 -0.001 0.000 0.239 110 G HA3 -0.164 3.795 3.960 -0.001 0.000 0.239 110 G C -0.198 174.717 174.900 0.026 0.000 1.083 110 G CA -0.286 44.829 45.100 0.024 0.000 0.826 110 G HN 0.502 nan 8.290 nan 0.000 0.493 111 L N 1.293 122.530 121.223 0.023 0.000 2.426 111 L HA 0.417 4.757 4.340 -0.001 0.000 0.255 111 L C 0.351 177.228 176.870 0.013 0.000 1.080 111 L CA -0.404 54.449 54.840 0.021 0.000 0.960 111 L CB 0.393 42.465 42.059 0.023 0.000 1.326 111 L HN 0.401 nan 8.230 nan 0.000 0.441 112 Q N 1.242 121.049 119.800 0.012 0.000 2.352 112 Q HA 0.234 4.574 4.340 -0.001 0.000 0.260 112 Q C 0.059 176.060 176.000 0.002 0.000 0.976 112 Q CA -0.223 55.585 55.803 0.009 0.000 0.881 112 Q CB 1.143 29.887 28.738 0.010 0.000 1.235 112 Q HN 0.302 nan 8.270 nan 0.000 0.419 113 V N 2.117 122.032 119.914 0.001 0.000 2.673 113 V HA 0.288 4.407 4.120 -0.001 0.000 0.303 113 V C 1.317 177.408 176.094 -0.006 0.000 1.046 113 V CA 1.752 64.048 62.300 -0.007 0.000 1.126 113 V CB 0.375 32.197 31.823 -0.003 0.000 0.934 113 V HN 1.010 nan 8.190 nan 0.000 0.487 114 G N 3.190 111.981 108.800 -0.014 0.000 2.141 114 G HA2 -0.161 3.798 3.960 -0.001 0.000 0.195 114 G HA3 -0.161 3.798 3.960 -0.001 0.000 0.195 114 G C -0.020 174.873 174.900 -0.010 0.000 1.012 114 G CA 0.072 45.167 45.100 -0.008 0.000 0.696 114 G HN 0.636 nan 8.290 nan 0.000 0.508 115 Q N -1.341 118.448 119.800 -0.020 0.000 2.177 115 Q HA 0.633 4.972 4.340 -0.001 0.000 0.183 115 Q C 0.507 176.490 176.000 -0.027 0.000 1.040 115 Q CA -0.342 55.451 55.803 -0.017 0.000 1.089 115 Q CB 0.559 29.287 28.738 -0.015 0.000 1.130 115 Q HN 0.206 nan 8.270 nan 0.000 0.575 116 Q N 0.661 120.448 119.800 -0.023 0.000 2.366 116 Q HA 0.222 4.561 4.340 -0.001 0.000 0.356 116 Q C -1.258 174.725 176.000 -0.027 0.000 0.866 116 Q CA -0.181 55.606 55.803 -0.027 0.000 1.109 116 Q CB 0.975 29.709 28.738 -0.008 0.000 1.361 116 Q HN 0.448 nan 8.270 nan 0.000 0.404 117 V N -0.001 119.886 119.914 -0.045 0.000 3.061 117 V HA 0.339 4.459 4.120 -0.001 0.000 0.306 117 V C -0.329 175.750 176.094 -0.026 0.000 1.118 117 V CA 0.699 62.980 62.300 -0.032 0.000 1.231 117 V CB 1.195 32.990 31.823 -0.046 0.000 0.956 117 V HN 0.358 nan 8.190 nan 0.000 0.499 118 V N 4.690 124.616 119.914 0.019 0.000 3.130 118 V HA 0.998 5.118 4.120 -0.001 0.000 0.308 118 V C -0.604 175.536 176.094 0.078 0.000 1.413 118 V CA -0.096 62.239 62.300 0.057 0.000 1.053 118 V CB 2.285 34.144 31.823 0.060 0.000 1.075 118 V HN 1.735 nan 8.190 nan 0.000 0.465 119 A N 0.277 123.155 122.820 0.097 0.000 2.566 119 A HA 0.990 5.310 4.320 -0.001 0.000 0.297 119 A C -0.330 177.327 177.584 0.121 0.000 1.059 119 A CA 0.177 52.281 52.037 0.111 0.000 0.691 119 A CB 1.551 20.598 19.000 0.078 0.000 1.282 119 A HN 2.510 nan 8.150 nan 0.000 0.401 120 G N 0.923 109.843 108.800 0.200 0.000 2.345 120 G HA2 0.410 4.369 3.960 -0.001 0.000 0.310 120 G HA3 0.410 4.369 3.960 -0.001 0.000 0.310 120 G C -2.946 171.969 174.900 0.025 0.000 1.476 120 G CA 0.006 45.207 45.100 0.169 0.000 0.978 120 G HN 0.404 nan 8.290 nan 0.000 0.656 121 P HA 0.032 nan 4.420 nan 0.000 0.220 121 P C 1.300 178.455 177.300 -0.241 0.000 1.148 121 P CA 1.719 64.485 63.100 -0.557 0.000 0.803 121 P CB 0.016 31.216 31.700 -0.834 0.000 0.782 122 D N 0.157 120.506 120.400 -0.085 0.000 2.178 122 D HA -0.061 4.578 4.640 -0.001 0.000 0.202 122 D C 0.852 177.170 176.300 0.029 0.000 0.974 122 D CA 0.384 54.385 54.000 0.001 0.000 0.841 122 D CB -1.346 39.462 40.800 0.014 0.000 0.953 122 D HN 0.092 nan 8.370 nan 0.000 0.478 123 A N 1.620 124.457 122.820 0.028 0.000 2.561 123 A HA 0.264 4.584 4.320 -0.001 0.000 0.234 123 A C -1.906 175.712 177.584 0.057 0.000 1.055 123 A CA -0.779 51.288 52.037 0.049 0.000 0.756 123 A CB -0.318 18.720 19.000 0.064 0.000 0.986 123 A HN 0.185 nan 8.150 nan 0.000 0.505 124 P HA 0.207 nan 4.420 nan 0.000 0.276 124 P C -0.744 176.589 177.300 0.055 0.000 1.235 124 P CA -0.299 62.832 63.100 0.052 0.000 0.772 124 P CB 0.570 32.295 31.700 0.042 0.000 0.871 125 I N 3.718 124.322 120.570 0.058 0.000 2.460 125 I HA 0.111 4.281 4.170 -0.001 0.000 0.297 125 I C 0.896 177.044 176.117 0.050 0.000 1.139 125 I CA 0.819 62.154 61.300 0.058 0.000 1.340 125 I CB -1.113 36.922 38.000 0.059 0.000 1.444 125 I HN 0.408 nan 8.210 nan 0.000 0.557 126 Q N 5.004 124.834 119.800 0.051 0.000 2.403 126 Q HA 0.302 4.642 4.340 -0.001 0.000 0.267 126 Q C -1.046 174.986 176.000 0.053 0.000 0.991 126 Q CA -0.759 55.072 55.803 0.048 0.000 0.906 126 Q CB 2.214 30.976 28.738 0.040 0.000 1.422 126 Q HN 0.313 nan 8.270 nan 0.000 0.400 127 V N 3.864 123.814 119.914 0.060 0.000 2.877 127 V HA 0.173 4.292 4.120 -0.001 0.000 0.294 127 V C 1.106 177.244 176.094 0.072 0.000 1.280 127 V CA 2.808 65.154 62.300 0.078 0.000 1.372 127 V CB 0.110 31.980 31.823 0.077 0.000 0.867 127 V HN 1.218 nan 8.190 nan 0.000 0.513 128 G N 4.291 113.147 108.800 0.095 0.000 2.358 128 G HA2 -0.255 3.705 3.960 -0.001 0.000 0.224 128 G HA3 -0.255 3.705 3.960 -0.001 0.000 0.224 128 G C 0.286 175.219 174.900 0.055 0.000 1.073 128 G CA 0.239 45.385 45.100 0.076 0.000 0.635 128 G HN 0.999 nan 8.290 nan 0.000 0.509 129 N N 1.593 120.324 118.700 0.052 0.000 2.371 129 N HA 0.590 5.330 4.740 -0.001 0.000 0.243 129 N C 0.161 175.709 175.510 0.063 0.000 1.287 129 N CA 0.971 54.055 53.050 0.057 0.000 0.911 129 N CB 1.200 39.723 38.487 0.059 0.000 1.142 129 N HN 1.284 nan 8.380 nan 0.000 0.451 130 A N 0.709 123.589 122.820 0.101 0.000 2.459 130 A HA 0.719 5.039 4.320 -0.001 0.000 0.296 130 A C -0.841 176.921 177.584 0.297 0.000 1.039 130 A CA -0.688 51.442 52.037 0.156 0.000 0.698 130 A CB 0.778 19.861 19.000 0.140 0.000 1.261 130 A HN 0.629 nan 8.150 nan 0.000 0.405 131 L N -1.173 120.235 121.223 0.308 0.000 2.838 131 L HA 0.758 5.098 4.340 -0.001 0.000 0.266 131 L C -3.125 173.598 176.870 -0.246 0.000 1.040 131 L CA -2.568 52.370 54.840 0.163 0.000 0.906 131 L CB 1.439 43.518 42.059 0.034 0.000 1.501 131 L HN 0.280 nan 8.230 nan 0.000 0.407 132 P HA 0.193 nan 4.420 nan 0.000 0.265 132 P C 0.784 178.052 177.300 -0.054 0.000 1.193 132 P CA 0.028 62.829 63.100 -0.498 0.000 0.765 132 P CB 0.658 32.074 31.700 -0.474 0.000 0.823 133 L N 2.813 124.021 121.223 -0.025 0.000 2.079 133 L HA -0.237 4.103 4.340 -0.001 0.000 0.210 133 L C 2.391 179.300 176.870 0.066 0.000 1.081 133 L CA 1.721 56.582 54.840 0.034 0.000 0.752 133 L CB -0.595 41.478 42.059 0.022 0.000 0.896 133 L HN 0.412 nan 8.230 nan 0.000 0.433 134 R N -0.745 119.811 120.500 0.092 0.000 2.154 134 R HA -0.196 4.144 4.340 -0.001 0.000 0.248 134 R C 1.952 178.180 176.300 -0.120 0.000 1.155 134 R CA 1.511 57.592 56.100 -0.031 0.000 0.979 134 R CB -0.437 29.819 30.300 -0.074 0.000 0.869 134 R HN 0.280 nan 8.270 nan 0.000 0.452 135 F N 0.179 120.086 119.950 -0.072 0.000 2.582 135 F HA 0.180 4.707 4.527 -0.000 0.000 0.290 135 F C 0.765 176.549 175.800 -0.028 0.000 1.115 135 F CA -0.488 57.483 58.000 -0.049 0.000 1.445 135 F CB 0.014 38.980 39.000 -0.055 0.000 1.126 135 F HN -0.206 nan 8.300 nan 0.000 0.574 136 I N 2.395 123.049 120.570 0.141 0.000 2.533 136 I HA 0.114 4.284 4.170 -0.001 0.000 0.284 136 I C -2.149 173.993 176.117 0.042 0.000 1.109 136 I CA -2.200 59.149 61.300 0.081 0.000 1.412 136 I CB -0.315 37.724 38.000 0.065 0.000 1.396 136 I HN -0.207 nan 8.210 nan 0.000 0.543 137 P HA -0.013 nan 4.420 nan 0.000 0.264 137 P C -0.278 177.032 177.300 0.016 0.000 1.193 137 P CA -0.189 62.921 63.100 0.017 0.000 0.763 137 P CB 0.423 32.137 31.700 0.022 0.000 0.810 138 V N 3.817 123.735 119.914 0.006 0.000 2.814 138 V HA 0.242 4.361 4.120 -0.001 0.000 0.307 138 V C 1.411 177.514 176.094 0.015 0.000 1.089 138 V CA 1.815 64.121 62.300 0.009 0.000 1.212 138 V CB -0.417 31.407 31.823 0.001 0.000 0.912 138 V HN 0.985 nan 8.190 nan 0.000 0.497 139 G N 3.503 112.315 108.800 0.021 0.000 2.195 139 G HA2 -0.225 3.734 3.960 -0.001 0.000 0.246 139 G HA3 -0.225 3.734 3.960 -0.001 0.000 0.246 139 G C 0.314 175.232 174.900 0.030 0.000 0.984 139 G CA 0.222 45.335 45.100 0.023 0.000 0.633 139 G HN 1.189 nan 8.290 nan 0.000 0.525 140 T N 1.503 116.078 114.554 0.034 0.000 2.907 140 T HA 0.504 4.854 4.350 -0.001 0.000 0.298 140 T C 0.845 175.575 174.700 0.050 0.000 1.017 140 T CA 0.298 62.423 62.100 0.042 0.000 1.118 140 T CB 1.961 70.855 68.868 0.045 0.000 0.948 140 T HN 1.381 nan 8.240 nan 0.000 0.531 141 V N 1.966 121.915 119.914 0.058 0.000 2.686 141 V HA 0.906 5.026 4.120 -0.001 0.000 0.295 141 V C 0.011 176.160 176.094 0.091 0.000 1.057 141 V CA -0.549 61.794 62.300 0.073 0.000 1.012 141 V CB 1.266 33.134 31.823 0.076 0.000 1.006 141 V HN 0.717 nan 8.190 nan 0.000 0.477 142 V N 4.192 124.171 119.914 0.109 0.000 3.278 142 V HA 0.670 4.790 4.120 -0.001 0.000 0.288 142 V C -1.093 175.090 176.094 0.150 0.000 1.514 142 V CA 0.082 62.443 62.300 0.102 0.000 1.051 142 V CB 2.221 34.070 31.823 0.043 0.000 1.163 142 V HN 1.552 nan 8.190 nan 0.000 0.458 143 H N 2.145 121.268 119.070 0.088 0.000 3.766 143 H HA 0.733 5.289 4.556 -0.001 0.000 0.346 143 H C 0.591 175.990 175.328 0.118 0.000 1.689 143 H CA -0.250 55.854 56.048 0.093 0.000 1.205 143 H CB 1.264 31.079 29.762 0.089 0.000 1.575 143 H HN 2.165 nan 8.280 nan 0.000 0.704 144 A N 0.307 123.304 122.820 0.295 0.000 2.624 144 A HA -0.148 4.172 4.320 -0.001 0.000 0.302 144 A C 0.164 177.838 177.584 0.149 0.000 1.504 144 A CA 0.914 53.101 52.037 0.249 0.000 0.804 144 A CB -2.642 16.539 19.000 0.302 0.000 1.020 144 A HN 0.452 nan 8.150 nan 0.000 0.444 145 V N 0.656 120.641 119.914 0.118 0.000 2.555 145 V HA 0.157 4.277 4.120 -0.001 0.000 0.286 145 V C 1.178 177.338 176.094 0.110 0.000 1.044 145 V CA -0.156 62.209 62.300 0.108 0.000 1.026 145 V CB 0.950 32.827 31.823 0.091 0.000 0.981 145 V HN 0.675 nan 8.190 nan 0.000 0.480 146 E N 1.854 122.137 120.200 0.139 0.000 2.766 146 E HA 0.167 4.517 4.350 -0.001 0.000 0.261 146 E C 0.291 176.944 176.600 0.088 0.000 1.427 146 E CA -0.261 56.217 56.400 0.130 0.000 1.085 146 E CB 0.440 30.238 29.700 0.163 0.000 1.074 146 E HN 0.477 nan 8.360 nan 0.000 0.651 147 L N -0.875 120.390 121.223 0.070 0.000 2.718 147 L HA 0.194 4.534 4.340 -0.001 0.000 0.247 147 L C -0.657 176.241 176.870 0.046 0.000 1.028 147 L CA 0.738 55.611 54.840 0.056 0.000 1.031 147 L CB 0.767 42.845 42.059 0.031 0.000 1.910 147 L HN 0.355 nan 8.230 nan 0.000 0.526 148 E N 2.183 122.394 120.200 0.018 0.000 2.210 148 E HA 0.364 4.714 4.350 -0.001 0.000 0.266 148 E C -2.468 174.100 176.600 -0.052 0.000 0.883 148 E CA -2.350 54.036 56.400 -0.024 0.000 0.761 148 E CB 1.459 31.136 29.700 -0.039 0.000 1.156 148 E HN -0.016 nan 8.360 nan 0.000 0.412 149 P HA -0.144 nan 4.420 nan 0.000 0.258 149 P C -0.418 176.771 177.300 -0.186 0.000 1.172 149 P CA 0.451 63.428 63.100 -0.204 0.000 0.762 149 P CB 0.342 31.844 31.700 -0.330 0.000 0.764 150 K N 1.331 121.587 120.400 -0.241 0.000 3.470 150 K HA -0.146 4.174 4.320 -0.001 0.000 0.305 150 K C 0.522 177.280 176.600 0.264 0.000 1.363 150 K CA 0.912 57.128 56.287 -0.119 0.000 0.927 150 K CB -2.103 30.308 32.500 -0.149 0.000 1.355 150 K HN 0.583 nan 8.250 nan 0.000 0.466 151 K N 0.836 121.344 120.400 0.181 0.000 2.358 151 K HA 0.198 4.518 4.320 -0.001 0.000 0.197 151 K C 0.732 177.437 176.600 0.174 0.000 1.025 151 K CA 0.578 56.956 56.287 0.151 0.000 1.104 151 K CB 0.850 33.388 32.500 0.064 0.000 0.855 151 K HN 0.463 nan 8.250 nan 0.000 0.531 152 G N 1.118 110.086 108.800 0.281 0.000 2.663 152 G HA2 -0.070 3.889 3.960 -0.001 0.000 0.686 152 G HA3 -0.070 3.889 3.960 -0.001 0.000 0.686 152 G C -0.886 174.116 174.900 0.170 0.000 1.246 152 G CA -0.642 44.590 45.100 0.221 0.000 0.795 152 G HN 0.202 nan 8.290 nan 0.000 0.627 153 A N 0.527 123.442 122.820 0.157 0.000 2.362 153 A HA 0.738 5.058 4.320 -0.001 0.000 0.276 153 A C 1.085 178.592 177.584 -0.129 0.000 1.153 153 A CA 0.697 52.789 52.037 0.092 0.000 0.813 153 A CB 0.413 19.559 19.000 0.243 0.000 1.081 153 A HN 0.948 nan 8.150 nan 0.000 0.507 154 K N 1.944 122.305 120.400 -0.065 0.000 2.567 154 K HA 0.184 4.503 4.320 -0.001 0.000 0.218 154 K C -0.818 175.750 176.600 -0.054 0.000 1.440 154 K CA -0.335 55.886 56.287 -0.108 0.000 0.995 154 K CB 0.195 32.658 32.500 -0.061 0.000 1.186 154 K HN 0.464 nan 8.250 nan 0.000 0.593 155 L N 1.820 123.045 121.223 0.003 0.000 2.289 155 L HA 0.416 4.755 4.340 -0.001 0.000 0.285 155 L C -0.068 176.840 176.870 0.063 0.000 1.049 155 L CA -0.010 54.850 54.840 0.033 0.000 0.804 155 L CB 0.947 43.038 42.059 0.053 0.000 1.195 155 L HN 0.354 nan 8.230 nan 0.000 0.428 156 A N 4.296 127.152 122.820 0.060 0.000 1.815 156 A HA -0.193 4.127 4.320 -0.001 0.000 0.239 156 A C 0.903 178.558 177.584 0.119 0.000 1.327 156 A CA 1.122 53.213 52.037 0.090 0.000 0.710 156 A CB -1.020 18.054 19.000 0.123 0.000 1.192 156 A HN 0.841 nan 8.150 nan 0.000 0.255 157 R N 0.435 120.981 120.500 0.077 0.000 2.544 157 R HA 0.438 4.777 4.340 -0.001 0.000 0.303 157 R C 0.834 177.172 176.300 0.064 0.000 0.939 157 R CA 0.331 56.494 56.100 0.105 0.000 1.102 157 R CB 0.504 30.844 30.300 0.066 0.000 1.440 157 R HN 1.284 nan 8.270 nan 0.000 0.532 158 A N 1.834 124.678 122.820 0.040 0.000 2.332 158 A HA 0.616 4.935 4.320 -0.001 0.000 0.258 158 A C 0.409 177.998 177.584 0.008 0.000 1.087 158 A CA -0.199 51.852 52.037 0.024 0.000 0.802 158 A CB 0.209 19.233 19.000 0.039 0.000 1.042 158 A HN 0.318 nan 8.150 nan 0.000 0.489 159 A N 0.120 122.930 122.820 -0.016 0.000 2.580 159 A HA 0.438 4.758 4.320 -0.001 0.000 0.244 159 A C 1.658 179.262 177.584 0.032 0.000 1.045 159 A CA 0.933 52.962 52.037 -0.014 0.000 0.761 159 A CB -1.183 17.788 19.000 -0.048 0.000 0.962 159 A HN 2.760 nan 8.150 nan 0.000 0.512 160 G N 2.362 111.166 108.800 0.008 0.000 2.168 160 G HA2 -0.243 3.717 3.960 -0.001 0.000 0.263 160 G HA3 -0.243 3.717 3.960 -0.001 0.000 0.263 160 G C 0.641 175.555 174.900 0.023 0.000 0.977 160 G CA 1.431 46.542 45.100 0.018 0.000 0.659 160 G HN 2.090 nan 8.290 nan 0.000 0.533 161 T N -2.292 112.275 114.554 0.021 0.000 2.726 161 T HA 0.603 4.953 4.350 -0.001 0.000 0.294 161 T C 0.269 175.003 174.700 0.057 0.000 1.013 161 T CA 0.629 62.754 62.100 0.043 0.000 0.996 161 T CB 1.944 70.843 68.868 0.053 0.000 1.016 161 T HN 1.840 nan 8.240 nan 0.000 0.529 162 S N -0.596 115.151 115.700 0.078 0.000 2.605 162 S HA 0.504 4.974 4.470 -0.001 0.000 0.324 162 S C -0.986 173.667 174.600 0.088 0.000 0.978 162 S CA -0.418 57.842 58.200 0.101 0.000 0.864 162 S CB 0.013 63.264 63.200 0.085 0.000 1.095 162 S HN 1.371 nan 8.310 nan 0.000 0.460 163 A N 3.802 126.682 122.820 0.099 0.000 2.303 163 A HA 0.794 5.113 4.320 -0.001 0.000 0.317 163 A C -0.159 177.469 177.584 0.073 0.000 1.149 163 A CA -0.528 51.556 52.037 0.078 0.000 0.822 163 A CB 1.259 20.306 19.000 0.078 0.000 1.131 163 A HN 0.821 nan 8.150 nan 0.000 0.493 164 Q N 1.688 121.524 119.800 0.059 0.000 2.312 164 Q HA 0.532 4.872 4.340 -0.001 0.000 0.263 164 Q C -1.070 174.958 176.000 0.047 0.000 0.995 164 Q CA -0.616 55.218 55.803 0.052 0.000 0.853 164 Q CB 1.160 29.925 28.738 0.045 0.000 1.300 164 Q HN 0.736 nan 8.270 nan 0.000 0.448 165 I N 3.513 124.110 120.570 0.044 0.000 2.556 165 I HA -0.057 4.113 4.170 -0.001 0.000 0.284 165 I C 0.643 176.778 176.117 0.030 0.000 1.114 165 I CA 0.262 61.585 61.300 0.038 0.000 1.418 165 I CB 1.211 39.232 38.000 0.034 0.000 1.394 165 I HN 0.769 nan 8.210 nan 0.000 0.552 166 Q N 3.844 123.660 119.800 0.027 0.000 2.394 166 Q HA 0.313 4.653 4.340 -0.001 0.000 0.218 166 Q C 0.256 176.264 176.000 0.013 0.000 0.907 166 Q CA 0.480 56.294 55.803 0.020 0.000 0.919 166 Q CB 1.034 29.784 28.738 0.020 0.000 1.051 166 Q HN 0.918 nan 8.270 nan 0.000 0.538 167 G N -0.602 108.206 108.800 0.014 0.000 2.347 167 G HA2 0.366 4.325 3.960 -0.001 0.000 0.303 167 G HA3 0.366 4.325 3.960 -0.001 0.000 0.303 167 G C -1.645 173.259 174.900 0.006 0.000 1.481 167 G CA -1.107 43.996 45.100 0.005 0.000 0.914 167 G HN -0.011 nan 8.290 nan 0.000 0.638 168 R N 0.217 120.713 120.500 -0.006 0.000 2.549 168 R HA 0.874 5.214 4.340 -0.001 0.000 0.259 168 R C -0.066 176.231 176.300 -0.005 0.000 1.095 168 R CA -0.693 55.403 56.100 -0.007 0.000 1.148 168 R CB 1.034 31.314 30.300 -0.033 0.000 1.181 168 R HN 0.637 nan 8.270 nan 0.000 0.571 169 E N 0.338 120.539 120.200 0.002 0.000 3.575 169 E HA 0.246 4.596 4.350 -0.001 0.000 0.390 169 E C -0.601 176.012 176.600 0.021 0.000 1.009 169 E CA 0.563 56.962 56.400 -0.001 0.000 0.750 169 E CB 0.094 29.788 29.700 -0.009 0.000 1.339 169 E HN 0.727 nan 8.360 nan 0.000 0.475 170 G N 4.638 113.441 108.800 0.005 0.000 2.642 170 G HA2 -0.267 3.692 3.960 -0.001 0.000 0.231 170 G HA3 -0.267 3.692 3.960 -0.001 0.000 0.231 170 G C 0.243 175.128 174.900 -0.025 0.000 1.338 170 G CA 0.080 45.192 45.100 0.020 0.000 0.883 170 G HN 0.545 nan 8.290 nan 0.000 0.570 171 D N -0.034 120.330 120.400 -0.061 0.000 2.392 171 D HA 0.154 4.794 4.640 -0.001 0.000 0.228 171 D C 0.611 176.585 176.300 -0.542 0.000 1.003 171 D CA 1.024 54.840 54.000 -0.306 0.000 0.917 171 D CB -0.084 40.480 40.800 -0.394 0.000 0.890 171 D HN 0.333 nan 8.370 nan 0.000 0.532 172 Y N -0.702 119.471 120.300 -0.211 0.000 2.457 172 Y HA 0.422 4.972 4.550 -0.001 0.000 0.333 172 Y C 0.305 176.155 175.900 -0.083 0.000 1.119 172 Y CA -0.881 57.132 58.100 -0.144 0.000 1.143 172 Y CB 1.714 40.146 38.460 -0.047 0.000 1.230 172 Y HN -0.357 nan 8.280 nan 0.000 0.469 173 V N 3.533 123.519 119.914 0.121 0.000 2.864 173 V HA 0.539 4.659 4.120 -0.001 0.000 0.314 173 V C -1.197 174.958 176.094 0.103 0.000 1.073 173 V CA -0.906 61.438 62.300 0.073 0.000 0.956 173 V CB 1.902 33.746 31.823 0.035 0.000 1.023 173 V HN 0.538 nan 8.190 nan 0.000 0.435 174 I N 5.913 126.522 120.570 0.065 0.000 2.328 174 I HA 0.430 4.599 4.170 -0.001 0.000 0.287 174 I C -0.013 176.135 176.117 0.053 0.000 1.012 174 I CA 0.218 61.553 61.300 0.059 0.000 1.195 174 I CB 1.177 39.198 38.000 0.035 0.000 1.350 174 I HN 0.388 nan 8.210 nan 0.000 0.464 175 L N 5.406 126.667 121.223 0.063 0.000 2.375 175 L HA 0.614 4.953 4.340 -0.001 0.000 0.268 175 L C 0.427 177.327 176.870 0.049 0.000 1.058 175 L CA -0.998 53.876 54.840 0.057 0.000 0.803 175 L CB 0.840 42.940 42.059 0.067 0.000 1.212 175 L HN 0.527 nan 8.230 nan 0.000 0.451 176 R N 2.159 122.686 120.500 0.045 0.000 2.247 176 R HA 0.483 4.823 4.340 -0.001 0.000 0.329 176 R C -0.594 175.734 176.300 0.046 0.000 1.014 176 R CA -0.521 55.603 56.100 0.041 0.000 0.907 176 R CB 0.361 30.681 30.300 0.034 0.000 1.146 176 R HN 0.576 nan 8.270 nan 0.000 0.499 177 L N 5.269 126.519 121.223 0.046 0.000 2.472 177 L HA 0.098 4.438 4.340 -0.001 0.000 0.273 177 L C -1.304 175.593 176.870 0.044 0.000 1.254 177 L CA -1.539 53.330 54.840 0.048 0.000 0.823 177 L CB 0.206 42.291 42.059 0.044 0.000 1.096 177 L HN 0.497 nan 8.230 nan 0.000 0.521 178 P HA -0.068 nan 4.420 nan 0.000 0.222 178 P C 1.142 178.464 177.300 0.036 0.000 1.147 178 P CA 0.879 64.005 63.100 0.044 0.000 0.790 178 P CB 0.223 31.951 31.700 0.047 0.000 0.780 179 S N -1.322 114.398 115.700 0.034 0.000 2.603 179 S HA 0.160 4.630 4.470 -0.001 0.000 0.229 179 S C 1.787 176.403 174.600 0.026 0.000 0.972 179 S CA 0.903 59.120 58.200 0.028 0.000 0.935 179 S CB -1.051 62.164 63.200 0.026 0.000 0.769 179 S HN 0.343 nan 8.310 nan 0.000 0.536 180 G N 1.866 110.683 108.800 0.028 0.000 2.212 180 G HA2 -0.335 3.625 3.960 -0.001 0.000 0.266 180 G HA3 -0.335 3.625 3.960 -0.001 0.000 0.266 180 G C -0.015 174.900 174.900 0.024 0.000 0.978 180 G CA 0.418 45.533 45.100 0.025 0.000 0.632 180 G HN 0.600 nan 8.290 nan 0.000 0.537 181 E N 0.611 120.826 120.200 0.025 0.000 2.415 181 E HA 0.342 4.692 4.350 -0.001 0.000 0.263 181 E C 0.381 176.998 176.600 0.027 0.000 0.995 181 E CA -0.412 56.003 56.400 0.024 0.000 0.915 181 E CB 0.106 29.821 29.700 0.025 0.000 0.951 181 E HN 0.308 nan 8.360 nan 0.000 0.449 182 L N 5.685 126.922 121.223 0.023 0.000 2.276 182 L HA 0.412 4.752 4.340 -0.001 0.000 0.286 182 L C 0.313 177.201 176.870 0.029 0.000 1.061 182 L CA -0.256 54.599 54.840 0.024 0.000 0.807 182 L CB 1.076 43.144 42.059 0.015 0.000 1.177 182 L HN 0.622 nan 8.230 nan 0.000 0.429 183 R N 3.457 123.982 120.500 0.042 0.000 2.651 183 R HA 0.406 4.746 4.340 -0.001 0.000 0.278 183 R C -1.238 175.107 176.300 0.075 0.000 1.010 183 R CA -0.845 55.290 56.100 0.058 0.000 0.896 183 R CB 2.235 32.576 30.300 0.069 0.000 1.211 183 R HN 0.533 nan 8.270 nan 0.000 0.456 184 K N 2.174 122.624 120.400 0.083 0.000 2.218 184 K HA 0.427 4.747 4.320 -0.001 0.000 0.276 184 K C -0.777 175.979 176.600 0.261 0.000 1.022 184 K CA -0.640 55.722 56.287 0.126 0.000 0.946 184 K CB 1.798 34.281 32.500 -0.028 0.000 1.000 184 K HN 0.201 nan 8.250 nan 0.000 0.468 185 V N 1.773 121.916 119.914 0.382 0.000 2.841 185 V HA 0.088 4.208 4.120 -0.001 0.000 0.310 185 V C -0.655 175.685 176.094 0.410 0.000 1.090 185 V CA -1.011 61.522 62.300 0.389 0.000 0.930 185 V CB 1.679 33.620 31.823 0.198 0.000 1.014 185 V HN 0.805 nan 8.190 nan 0.000 0.425 186 H N 2.149 121.281 119.070 0.104 0.000 2.964 186 H HA 0.230 4.785 4.556 -0.001 0.000 0.328 186 H C 1.403 176.596 175.328 -0.225 0.000 1.030 186 H CA 1.091 56.860 56.048 -0.465 0.000 1.445 186 H CB 1.473 30.967 29.762 -0.447 0.000 1.449 186 H HN 0.835 nan 8.280 nan 0.000 0.581 187 G N 3.941 112.527 108.800 -0.357 0.000 2.479 187 G HA2 -0.234 3.726 3.960 -0.001 0.000 0.220 187 G HA3 -0.234 3.726 3.960 -0.001 0.000 0.220 187 G C 1.170 176.078 174.900 0.013 0.000 1.115 187 G CA 0.439 45.465 45.100 -0.122 0.000 0.757 187 G HN 0.679 nan 8.290 nan 0.000 0.560 188 E N -0.462 119.862 120.200 0.206 0.000 2.481 188 E HA 0.023 4.372 4.350 -0.001 0.000 0.195 188 E C 0.741 177.266 176.600 -0.125 0.000 1.047 188 E CA -0.173 56.244 56.400 0.028 0.000 0.867 188 E CB -0.080 29.628 29.700 0.014 0.000 0.858 188 E HN 0.263 nan 8.360 nan 0.000 0.513 189 C N 1.694 120.970 119.300 -0.039 0.000 2.642 189 C HA 0.048 4.507 4.460 -0.001 0.000 0.420 189 C C 0.841 175.803 174.990 -0.047 0.000 1.349 189 C CA -0.403 58.601 59.018 -0.023 0.000 1.821 189 C CB -1.089 26.680 27.740 0.047 0.000 2.637 189 C HN 0.212 nan 8.230 nan 0.000 0.605 190 Y N 1.074 121.380 120.300 0.009 0.000 2.299 190 Y HA 0.463 5.013 4.550 -0.000 0.000 0.335 190 Y C 0.789 176.734 175.900 0.076 0.000 1.287 190 Y CA 0.855 58.991 58.100 0.060 0.000 1.424 190 Y CB 0.644 39.195 38.460 0.152 0.000 1.326 190 Y HN 0.846 nan 8.280 nan 0.000 0.567 191 A N 0.518 123.476 122.820 0.231 0.000 3.671 191 A HA 0.745 5.064 4.320 -0.001 0.000 0.178 191 A C -0.526 177.095 177.584 0.061 0.000 0.921 191 A CA 0.184 52.288 52.037 0.112 0.000 1.117 191 A CB 1.002 20.036 19.000 0.057 0.000 1.632 191 A HN 0.600 nan 8.150 nan 0.000 0.722 192 T N -0.421 114.099 114.554 -0.056 0.000 3.891 192 T HA 0.182 4.532 4.350 -0.001 0.000 0.238 192 T C -1.082 173.484 174.700 -0.223 0.000 0.599 192 T CA 0.195 62.200 62.100 -0.157 0.000 0.895 192 T CB -0.728 67.963 68.868 -0.296 0.000 1.323 192 T HN 1.916 nan 8.240 nan 0.000 0.484 193 V N 5.021 124.912 119.914 -0.038 0.000 2.584 193 V HA 0.581 4.701 4.120 -0.001 0.000 0.303 193 V C 0.914 177.061 176.094 0.090 0.000 1.035 193 V CA 2.478 64.794 62.300 0.025 0.000 1.172 193 V CB -0.018 31.835 31.823 0.052 0.000 0.896 193 V HN 1.774 nan 8.190 nan 0.000 0.486 194 G N 4.043 112.938 108.800 0.159 0.000 2.353 194 G HA2 0.534 4.493 3.960 -0.001 0.000 0.424 194 G HA3 0.534 4.493 3.960 -0.001 0.000 0.424 194 G C -0.690 174.434 174.900 0.374 0.000 1.320 194 G CA -0.270 44.976 45.100 0.243 0.000 0.995 194 G HN 1.911 nan 8.290 nan 0.000 0.580 195 A N -0.944 121.990 122.820 0.190 0.000 2.311 195 A HA 0.882 5.201 4.320 -0.001 0.000 0.334 195 A C 0.406 177.886 177.584 -0.173 0.000 1.139 195 A CA -0.247 51.831 52.037 0.068 0.000 0.830 195 A CB 1.487 20.515 19.000 0.047 0.000 1.234 195 A HN 1.852 nan 8.150 nan 0.000 0.483 196 V N 1.326 121.079 119.914 -0.269 0.000 2.811 196 V HA 0.407 4.526 4.120 -0.001 0.000 0.302 196 V C 1.412 177.427 176.094 -0.132 0.000 1.063 196 V CA 0.481 62.590 62.300 -0.318 0.000 1.088 196 V CB 0.926 32.627 31.823 -0.203 0.000 0.982 196 V HN 1.134 nan 8.190 nan 0.000 0.485 197 G N 1.743 110.479 108.800 -0.107 0.000 2.563 197 G HA2 0.226 4.185 3.960 -0.001 0.000 0.283 197 G HA3 0.226 4.185 3.960 -0.001 0.000 0.283 197 G C 0.464 175.358 174.900 -0.010 0.000 1.309 197 G CA 0.039 45.115 45.100 -0.040 0.000 1.022 197 G HN 1.085 nan 8.290 nan 0.000 0.501 198 N N -1.705 117.005 118.700 0.017 0.000 2.721 198 N HA -0.248 4.492 4.740 -0.001 0.000 0.249 198 N C 1.436 176.986 175.510 0.066 0.000 1.072 198 N CA 0.435 53.511 53.050 0.044 0.000 0.710 198 N CB -0.699 37.816 38.487 0.047 0.000 0.993 198 N HN 0.712 nan 8.380 nan 0.000 0.547 199 A N -0.210 122.638 122.820 0.048 0.000 2.131 199 A HA -0.161 4.159 4.320 -0.001 0.000 0.220 199 A C 1.711 179.341 177.584 0.077 0.000 1.158 199 A CA 1.501 53.573 52.037 0.058 0.000 0.665 199 A CB -0.093 18.928 19.000 0.035 0.000 0.795 199 A HN 0.582 nan 8.150 nan 0.000 0.460 200 D N -1.560 118.883 120.400 0.071 0.000 2.363 200 D HA -0.081 4.558 4.640 -0.001 0.000 0.226 200 D C 1.423 177.771 176.300 0.081 0.000 1.020 200 D CA 0.497 54.530 54.000 0.054 0.000 0.892 200 D CB -0.175 40.641 40.800 0.026 0.000 0.900 200 D HN 0.686 nan 8.370 nan 0.000 0.531 201 H N 2.301 121.383 119.070 0.020 0.000 2.289 201 H HA -0.158 4.398 4.556 -0.001 0.000 0.296 201 H C 1.868 177.215 175.328 0.032 0.000 1.091 201 H CA 2.468 58.537 56.048 0.035 0.000 1.274 201 H CB 0.004 29.793 29.762 0.046 0.000 1.364 201 H HN 0.117 nan 8.280 nan 0.000 0.490 202 K N -0.459 119.879 120.400 -0.103 0.000 2.520 202 K HA -0.119 4.200 4.320 -0.001 0.000 0.197 202 K C 0.820 177.339 176.600 -0.135 0.000 1.043 202 K CA 1.540 57.723 56.287 -0.173 0.000 0.944 202 K CB 0.016 32.489 32.500 -0.045 0.000 0.770 202 K HN 0.299 nan 8.250 nan 0.000 0.480 203 N N 1.170 119.815 118.700 -0.091 0.000 2.280 203 N HA 0.085 4.824 4.740 -0.001 0.000 0.192 203 N C 0.424 175.906 175.510 -0.046 0.000 1.109 203 N CA -0.090 52.928 53.050 -0.052 0.000 0.855 203 N CB -0.164 38.309 38.487 -0.024 0.000 0.974 203 N HN 0.298 nan 8.380 nan 0.000 0.482 204 I N -0.787 119.740 120.570 -0.071 0.000 3.161 204 I HA 0.038 4.208 4.170 -0.001 0.000 0.284 204 I C 0.258 176.362 176.117 -0.021 0.000 1.252 204 I CA -0.423 60.860 61.300 -0.027 0.000 1.374 204 I CB 0.062 38.049 38.000 -0.021 0.000 1.359 204 I HN -0.307 nan 8.210 nan 0.000 0.606 205 V N 4.861 124.786 119.914 0.018 0.000 2.555 205 V HA 0.202 4.322 4.120 -0.001 0.000 0.283 205 V C 0.813 176.920 176.094 0.020 0.000 1.020 205 V CA -0.516 61.793 62.300 0.014 0.000 0.883 205 V CB 1.091 32.943 31.823 0.048 0.000 1.030 205 V HN 0.873 nan 8.190 nan 0.000 0.448 206 L N 3.025 124.240 121.223 -0.013 0.000 2.081 206 L HA -0.113 4.226 4.340 -0.001 0.000 0.212 206 L C 2.152 178.986 176.870 -0.061 0.000 1.080 206 L CA 2.286 57.105 54.840 -0.036 0.000 0.754 206 L CB -0.410 41.611 42.059 -0.062 0.000 0.893 206 L HN 1.031 nan 8.230 nan 0.000 0.433 207 G N 0.268 109.045 108.800 -0.038 0.000 5.426 207 G HA2 -0.369 3.591 3.960 -0.001 0.000 0.297 207 G HA3 -0.369 3.591 3.960 -0.001 0.000 0.297 207 G C 0.372 175.234 174.900 -0.064 0.000 1.422 207 G CA 0.547 45.640 45.100 -0.012 0.000 0.938 207 G HN 0.478 nan 8.290 nan 0.000 0.754 208 K N 0.772 121.090 120.400 -0.136 0.000 2.238 208 K HA 0.880 5.200 4.320 -0.001 0.000 0.239 208 K C 1.424 177.900 176.600 -0.206 0.000 0.987 208 K CA 0.144 56.336 56.287 -0.159 0.000 0.857 208 K CB 1.943 34.337 32.500 -0.178 0.000 1.154 208 K HN 0.878 nan 8.250 nan 0.000 0.439 209 A N 1.844 124.563 122.820 -0.168 0.000 1.851 209 A HA -0.125 4.195 4.320 -0.001 0.000 0.216 209 A C 2.204 179.643 177.584 -0.241 0.000 1.195 209 A CA 2.217 54.158 52.037 -0.161 0.000 0.622 209 A CB -1.852 17.081 19.000 -0.110 0.000 0.831 209 A HN 0.999 nan 8.150 nan 0.000 0.444 210 G N -0.384 108.241 108.800 -0.292 0.000 2.574 210 G HA2 -0.397 3.563 3.960 -0.001 0.000 0.220 210 G HA3 -0.397 3.563 3.960 -0.001 0.000 0.220 210 G C 1.704 176.073 174.900 -0.886 0.000 1.173 210 G CA 1.659 46.489 45.100 -0.451 0.000 0.772 210 G HN 0.614 nan 8.290 nan 0.000 0.585 211 R N 0.097 119.983 120.500 -1.024 0.000 2.170 211 R HA -0.057 4.283 4.340 -0.001 0.000 0.242 211 R C 2.694 178.718 176.300 -0.460 0.000 1.145 211 R CA 1.772 57.194 56.100 -1.130 0.000 0.984 211 R CB -0.457 29.446 30.300 -0.662 0.000 0.869 211 R HN 0.338 nan 8.270 nan 0.000 0.455 212 S N -0.323 115.200 115.700 -0.294 0.000 2.387 212 S HA -0.005 4.465 4.470 -0.001 0.000 0.226 212 S C 1.688 176.270 174.600 -0.030 0.000 1.026 212 S CA 0.596 58.735 58.200 -0.102 0.000 0.972 212 S CB -0.069 63.082 63.200 -0.082 0.000 0.814 212 S HN 0.305 nan 8.310 nan 0.000 0.477 213 R N 0.635 121.085 120.500 -0.083 0.000 2.091 213 R HA -0.077 4.262 4.340 -0.001 0.000 0.238 213 R C 1.901 178.326 176.300 0.208 0.000 1.136 213 R CA 1.120 57.248 56.100 0.047 0.000 0.959 213 R CB -1.112 29.210 30.300 0.036 0.000 0.856 213 R HN 0.516 nan 8.270 nan 0.000 0.437 214 W N 1.223 122.554 121.300 0.050 0.000 2.321 214 W HA -0.074 4.585 4.660 -0.000 0.000 0.306 214 W C 2.137 178.714 176.519 0.096 0.000 1.217 214 W CA 0.380 57.759 57.345 0.058 0.000 1.257 214 W CB -1.084 28.393 29.460 0.029 0.000 1.145 214 W HN 0.054 nan 8.180 nan 0.000 0.509 215 L N -0.142 121.271 121.223 0.317 0.000 2.353 215 L HA -0.007 4.333 4.340 -0.001 0.000 0.220 215 L C 1.890 178.872 176.870 0.188 0.000 1.133 215 L CA 1.475 56.456 54.840 0.234 0.000 0.798 215 L CB -1.120 41.046 42.059 0.178 0.000 0.922 215 L HN 0.325 nan 8.230 nan 0.000 0.445 216 G N 0.151 109.060 108.800 0.182 0.000 2.144 216 G HA2 -0.247 3.713 3.960 -0.001 0.000 0.218 216 G HA3 -0.247 3.713 3.960 -0.001 0.000 0.218 216 G C 0.071 175.051 174.900 0.132 0.000 0.988 216 G CA -0.402 44.788 45.100 0.149 0.000 0.659 216 G HN 0.270 nan 8.290 nan 0.000 0.522 217 R N 1.051 121.624 120.500 0.122 0.000 2.221 217 R HA 0.623 4.962 4.340 -0.001 0.000 0.327 217 R C 0.938 177.303 176.300 0.107 0.000 1.033 217 R CA -0.393 55.778 56.100 0.118 0.000 0.887 217 R CB 0.609 30.962 30.300 0.089 0.000 1.057 217 R HN 0.214 nan 8.270 nan 0.000 0.455 218 R N 3.177 123.766 120.500 0.147 0.000 2.546 218 R HA 0.374 4.714 4.340 -0.001 0.000 0.266 218 R C -2.054 174.292 176.300 0.077 0.000 1.086 218 R CA -1.844 54.337 56.100 0.134 0.000 1.160 218 R CB 0.098 30.516 30.300 0.196 0.000 1.138 218 R HN 0.491 nan 8.270 nan 0.000 0.567 219 P HA 0.034 nan 4.420 nan 0.000 0.268 219 P C -0.917 176.204 177.300 -0.297 0.000 1.205 219 P CA 0.227 63.283 63.100 -0.073 0.000 0.771 219 P CB 0.403 32.077 31.700 -0.042 0.000 0.858 220 H N 1.393 120.118 119.070 -0.575 0.000 2.541 220 H HA 0.404 4.960 4.556 -0.001 0.000 0.316 220 H C -0.682 174.238 175.328 -0.680 0.000 1.043 220 H CA -0.729 54.611 56.048 -1.180 0.000 1.232 220 H CB 0.881 30.184 29.762 -0.766 0.000 1.406 220 H HN 0.133 nan 8.280 nan 0.000 0.469 221 V N 6.682 126.200 119.914 -0.659 0.000 2.439 221 V HA 0.381 4.501 4.120 -0.001 0.000 0.282 221 V C -0.160 175.855 176.094 -0.133 0.000 1.039 221 V CA -0.644 61.526 62.300 -0.217 0.000 0.913 221 V CB 0.697 32.464 31.823 -0.094 0.000 0.983 221 V HN 0.870 nan 8.190 nan 0.000 0.460 222 R N 4.723 125.175 120.500 -0.080 0.000 2.590 222 R HA 0.254 4.594 4.340 -0.001 0.000 0.274 222 R C 1.577 177.742 176.300 -0.225 0.000 1.061 222 R CA 0.391 56.440 56.100 -0.086 0.000 1.081 222 R CB 0.379 30.640 30.300 -0.065 0.000 0.984 222 R HN 0.947 nan 8.270 nan 0.000 0.448 223 G N 1.839 110.363 108.800 -0.460 0.000 2.469 223 G HA2 -0.359 3.600 3.960 -0.001 0.000 0.219 223 G HA3 -0.359 3.600 3.960 -0.001 0.000 0.219 223 G C 1.308 175.919 174.900 -0.482 0.000 1.150 223 G CA 0.924 45.336 45.100 -1.146 0.000 0.763 223 G HN 0.701 nan 8.290 nan 0.000 0.561 224 A N 0.413 123.110 122.820 -0.204 0.000 2.225 224 A HA 0.396 4.716 4.320 -0.001 0.000 0.215 224 A C 2.398 179.942 177.584 -0.067 0.000 1.164 224 A CA 1.879 53.880 52.037 -0.060 0.000 0.710 224 A CB -0.295 18.686 19.000 -0.032 0.000 0.780 224 A HN 0.823 nan 8.150 nan 0.000 0.473 225 A N -1.203 121.560 122.820 -0.095 0.000 2.303 225 A HA 0.482 4.802 4.320 -0.001 0.000 0.217 225 A C 1.182 178.732 177.584 -0.056 0.000 1.205 225 A CA -0.033 51.965 52.037 -0.066 0.000 0.875 225 A CB -0.149 18.813 19.000 -0.064 0.000 0.910 225 A HN 0.525 nan 8.150 nan 0.000 0.501 226 M N -0.502 119.056 119.600 -0.069 0.000 2.278 226 M HA 0.297 4.777 4.480 -0.001 0.000 0.227 226 M C -0.340 175.950 176.300 -0.017 0.000 1.138 226 M CA -0.405 54.869 55.300 -0.042 0.000 1.014 226 M CB -0.001 32.571 32.600 -0.046 0.000 1.289 226 M HN 0.179 nan 8.290 nan 0.000 0.567 227 N N 0.233 118.928 118.700 -0.008 0.000 2.483 227 N HA 0.321 5.061 4.740 -0.001 0.000 0.285 227 N C -2.084 173.430 175.510 0.007 0.000 1.210 227 N CA -1.427 51.622 53.050 -0.001 0.000 0.931 227 N CB 0.697 39.181 38.487 -0.006 0.000 1.220 227 N HN 0.362 nan 8.380 nan 0.000 0.542 228 P HA -0.186 nan 4.420 nan 0.000 0.217 228 P C 1.026 178.319 177.300 -0.011 0.000 1.148 228 P CA 1.219 64.322 63.100 0.005 0.000 0.834 228 P CB 0.063 31.764 31.700 0.001 0.000 0.783 229 V N 0.825 120.731 119.914 -0.014 0.000 2.515 229 V HA -0.166 3.954 4.120 -0.001 0.000 0.250 229 V C 2.028 178.099 176.094 -0.038 0.000 1.058 229 V CA 2.082 64.368 62.300 -0.024 0.000 1.064 229 V CB -1.185 30.627 31.823 -0.018 0.000 0.675 229 V HN 0.104 nan 8.190 nan 0.000 0.461 230 D N -2.012 118.371 120.400 -0.028 0.000 2.327 230 D HA 0.098 4.738 4.640 -0.001 0.000 0.205 230 D C 0.664 176.940 176.300 -0.039 0.000 0.989 230 D CA 0.679 54.655 54.000 -0.040 0.000 0.873 230 D CB 0.395 41.180 40.800 -0.024 0.000 0.955 230 D HN 0.485 nan 8.370 nan 0.000 0.515 231 H N -1.527 117.448 119.070 -0.157 0.000 3.094 231 H HA 0.097 4.653 4.556 -0.001 0.000 0.335 231 H C -2.207 173.026 175.328 -0.159 0.000 1.254 231 H CA -0.906 55.015 56.048 -0.213 0.000 1.240 231 H CB 2.241 31.874 29.762 -0.215 0.000 1.936 231 H HN -0.352 nan 8.280 nan 0.000 0.536 232 P HA -0.117 nan 4.420 nan 0.000 0.210 232 P C 0.038 177.463 177.300 0.207 0.000 1.185 232 P CA 1.542 64.573 63.100 -0.115 0.000 0.924 232 P CB -0.128 31.386 31.700 -0.309 0.000 0.786 233 H N -0.545 118.737 119.070 0.353 0.000 4.623 233 H HA 0.303 4.859 4.556 -0.001 0.000 0.175 233 H C 0.595 175.960 175.328 0.061 0.000 1.307 233 H CA -0.564 55.577 56.048 0.154 0.000 1.403 233 H CB -1.226 28.572 29.762 0.059 0.000 1.652 233 H HN 0.152 nan 8.280 nan 0.000 0.855 234 G N 0.241 109.133 108.800 0.155 0.000 3.703 234 G HA2 0.396 4.356 3.960 -0.001 0.000 0.311 234 G HA3 0.396 4.356 3.960 -0.001 0.000 0.311 234 G C 0.415 175.337 174.900 0.037 0.000 1.430 234 G CA -0.226 44.916 45.100 0.070 0.000 0.785 234 G HN 0.461 nan 8.290 nan 0.000 0.491 235 G N 0.027 108.842 108.800 0.025 0.000 4.818 235 G HA2 0.383 4.342 3.960 -0.001 0.000 0.253 235 G HA3 0.383 4.342 3.960 -0.001 0.000 0.253 235 G C 0.791 175.692 174.900 0.003 0.000 0.986 235 G CA 0.473 45.580 45.100 0.012 0.000 0.785 235 G HN 0.975 nan 8.290 nan 0.000 0.325 236 G N 0.900 109.699 108.800 -0.001 0.000 2.379 236 G HA2 0.068 4.027 3.960 -0.001 0.000 0.289 236 G HA3 0.068 4.027 3.960 -0.001 0.000 0.289 236 G C 0.522 175.416 174.900 -0.010 0.000 0.604 236 G CA -0.054 45.041 45.100 -0.009 0.000 2.090 236 G HN 0.228 nan 8.290 nan 0.000 0.522 237 E N 1.113 121.307 120.200 -0.009 0.000 2.301 237 E HA 0.273 4.623 4.350 -0.001 0.000 0.195 237 E C 1.060 177.653 176.600 -0.011 0.000 1.171 237 E CA 0.642 57.037 56.400 -0.008 0.000 1.142 237 E CB -0.425 29.271 29.700 -0.007 0.000 1.218 237 E HN 0.836 nan 8.360 nan 0.000 0.448 238 G N 1.281 110.074 108.800 -0.013 0.000 3.014 238 G HA2 -0.156 3.804 3.960 -0.001 0.000 0.683 238 G HA3 -0.156 3.804 3.960 -0.001 0.000 0.683 238 G C -0.580 174.309 174.900 -0.018 0.000 1.271 238 G CA -1.012 44.080 45.100 -0.015 0.000 0.843 238 G HN 0.118 nan 8.290 nan 0.000 0.612 239 R N -0.001 120.486 120.500 -0.021 0.000 3.150 239 R HA 0.185 4.524 4.340 -0.001 0.000 0.279 239 R C 0.693 176.977 176.300 -0.027 0.000 0.742 239 R CA 1.592 57.677 56.100 -0.026 0.000 1.080 239 R CB -0.412 29.872 30.300 -0.026 0.000 0.918 239 R HN 1.590 nan 8.270 nan 0.000 0.386 240 A N 5.826 128.627 122.820 -0.030 0.000 2.435 240 A HA 0.704 5.023 4.320 -0.001 0.000 0.304 240 A C -2.161 175.395 177.584 -0.047 0.000 1.064 240 A CA -1.346 50.672 52.037 -0.032 0.000 0.727 240 A CB 1.332 20.318 19.000 -0.024 0.000 1.284 240 A HN 0.443 nan 8.150 nan 0.000 0.415 241 P HA 0.551 nan 4.420 nan 0.000 0.277 241 P C -0.727 176.511 177.300 -0.103 0.000 1.276 241 P CA -0.580 62.475 63.100 -0.076 0.000 0.788 241 P CB 0.285 31.950 31.700 -0.059 0.000 1.114 242 R N -0.459 119.944 120.500 -0.161 0.000 2.442 242 R HA 0.375 4.715 4.340 -0.001 0.000 0.291 242 R C 1.555 177.796 176.300 -0.099 0.000 1.069 242 R CA 0.350 56.313 56.100 -0.229 0.000 1.022 242 R CB -0.807 29.265 30.300 -0.380 0.000 0.976 242 R HN 0.663 nan 8.270 nan 0.000 0.443 243 G N 1.995 110.769 108.800 -0.043 0.000 2.916 243 G HA2 -0.130 3.829 3.960 -0.001 0.000 0.205 243 G HA3 -0.130 3.829 3.960 -0.001 0.000 0.205 243 G C -0.013 174.889 174.900 0.003 0.000 1.163 243 G CA 0.263 45.360 45.100 -0.006 0.000 0.821 243 G HN 0.699 nan 8.290 nan 0.000 0.515 244 R N -1.501 118.993 120.500 -0.010 0.000 0.993 244 R HA -0.127 4.212 4.340 -0.001 0.000 0.431 244 R C -3.098 173.229 176.300 0.045 0.000 1.365 244 R CA 0.040 56.147 56.100 0.011 0.000 1.251 244 R CB -1.443 28.862 30.300 0.009 0.000 3.538 244 R HN 0.163 nan 8.270 nan 0.000 0.512 245 P HA 0.441 nan 4.420 nan 0.000 0.287 245 P C -2.601 174.774 177.300 0.125 0.000 1.279 245 P CA -1.775 61.363 63.100 0.064 0.000 0.867 245 P CB 0.940 32.677 31.700 0.062 0.000 1.127 246 P HA 0.144 nan 4.420 nan 0.000 0.259 246 P C -0.892 176.568 177.300 0.268 0.000 1.155 246 P CA 1.083 64.340 63.100 0.262 0.000 0.759 246 P CB -0.113 31.678 31.700 0.152 0.000 0.753 247 A N 2.645 125.628 122.820 0.272 0.000 2.556 247 A HA 0.660 4.979 4.320 -0.001 0.000 0.294 247 A C -0.066 177.258 177.584 -0.435 0.000 1.091 247 A CA -0.439 51.536 52.037 -0.103 0.000 0.704 247 A CB 1.185 20.112 19.000 -0.121 0.000 1.300 247 A HN 0.469 nan 8.150 nan 0.000 0.406 248 S N 0.920 116.213 115.700 -0.678 0.000 2.632 248 S HA 0.476 4.946 4.470 -0.001 0.000 0.267 248 S C -1.872 172.136 174.600 -0.986 0.000 1.276 248 S CA -0.758 56.901 58.200 -0.901 0.000 0.998 248 S CB 0.610 62.739 63.200 -1.784 0.000 0.953 248 S HN 0.355 nan 8.310 nan 0.000 0.547 249 P HA -0.129 nan 4.420 nan 0.000 0.218 249 P C 0.702 177.341 177.300 -1.100 0.000 1.150 249 P CA 1.627 63.971 63.100 -1.260 0.000 0.841 249 P CB -0.052 30.689 31.700 -1.598 0.000 0.784 250 W N -2.550 118.454 121.300 -0.493 0.000 3.278 250 W HA 0.414 5.074 4.660 -0.001 0.000 0.308 250 W C 1.166 177.494 176.519 -0.319 0.000 1.253 250 W CA 0.668 57.827 57.345 -0.309 0.000 1.759 250 W CB -0.420 28.979 29.460 -0.102 0.000 1.093 250 W HN 0.144 nan 8.180 nan 0.000 0.648 251 G N 0.172 108.758 108.800 -0.356 0.000 2.179 251 G HA2 -0.215 3.745 3.960 -0.001 0.000 0.220 251 G HA3 -0.215 3.745 3.960 -0.001 0.000 0.220 251 G C 0.019 174.875 174.900 -0.074 0.000 0.990 251 G CA -0.215 44.755 45.100 -0.216 0.000 0.646 251 G HN 0.200 nan 8.290 nan 0.000 0.517 252 W N 1.247 122.595 121.300 0.079 0.000 2.303 252 W HA 0.741 5.400 4.660 -0.001 0.000 0.334 252 W C 0.389 176.949 176.519 0.068 0.000 1.197 252 W CA -1.120 56.267 57.345 0.071 0.000 1.262 252 W CB 0.171 29.678 29.460 0.079 0.000 1.153 252 W HN 0.086 nan 8.180 nan 0.000 0.596 253 Q N 0.995 121.024 119.800 0.382 0.000 2.469 253 Q HA -0.036 4.304 4.340 -0.001 0.000 0.279 253 Q C 0.622 176.884 176.000 0.437 0.000 1.097 253 Q CA 0.961 56.937 55.803 0.287 0.000 0.951 253 Q CB 0.875 29.738 28.738 0.208 0.000 1.297 253 Q HN 0.702 nan 8.270 nan 0.000 0.465 254 T N -0.854 113.881 114.554 0.301 0.000 3.080 254 T HA 0.066 4.415 4.350 -0.001 0.000 0.280 254 T C -0.862 173.976 174.700 0.229 0.000 0.926 254 T CA -0.316 61.994 62.100 0.351 0.000 0.883 254 T CB 0.441 69.468 68.868 0.266 0.000 1.194 254 T HN 0.383 nan 8.240 nan 0.000 0.541 255 K N 1.306 121.807 120.400 0.168 0.000 2.240 255 K HA 0.710 5.030 4.320 -0.001 0.000 0.271 255 K C 0.603 177.265 176.600 0.103 0.000 1.018 255 K CA -0.592 55.766 56.287 0.119 0.000 0.874 255 K CB 0.363 32.918 32.500 0.090 0.000 1.098 255 K HN 0.194 nan 8.250 nan 0.000 0.458 256 G N 3.086 111.937 108.800 0.085 0.000 2.222 256 G HA2 -0.187 3.773 3.960 -0.001 0.000 0.234 256 G HA3 -0.187 3.773 3.960 -0.001 0.000 0.234 256 G C -0.649 174.291 174.900 0.067 0.000 0.698 256 G CA 0.216 45.355 45.100 0.065 0.000 1.094 256 G HN 0.693 nan 8.290 nan 0.000 0.316 257 L N 2.334 123.594 121.223 0.062 0.000 2.564 257 L HA 0.285 4.624 4.340 -0.001 0.000 0.259 257 L C 0.372 177.247 176.870 0.007 0.000 1.101 257 L CA -0.865 54.005 54.840 0.050 0.000 0.900 257 L CB 0.489 42.603 42.059 0.092 0.000 1.110 257 L HN 0.461 nan 8.230 nan 0.000 0.468 258 K N 1.307 121.706 120.400 -0.002 0.000 2.511 258 K HA 0.012 4.332 4.320 -0.001 0.000 0.280 258 K C 1.227 177.792 176.600 -0.057 0.000 1.008 258 K CA 0.789 57.061 56.287 -0.024 0.000 1.050 258 K CB 0.788 33.279 32.500 -0.015 0.000 0.889 258 K HN 0.611 nan 8.250 nan 0.000 0.484 259 T N -0.158 114.342 114.554 -0.089 0.000 3.001 259 T HA -0.007 4.343 4.350 -0.001 0.000 0.251 259 T C 0.740 175.377 174.700 -0.104 0.000 1.040 259 T CA -0.415 61.604 62.100 -0.135 0.000 0.985 259 T CB 0.174 68.908 68.868 -0.222 0.000 1.011 259 T HN 0.534 nan 8.240 nan 0.000 0.509 260 R N 2.423 122.880 120.500 -0.072 0.000 2.504 260 R HA 0.058 4.398 4.340 -0.001 0.000 0.291 260 R C 0.123 176.393 176.300 -0.049 0.000 0.974 260 R CA -0.068 56.000 56.100 -0.055 0.000 1.077 260 R CB 0.241 30.520 30.300 -0.035 0.000 0.926 260 R HN 0.312 nan 8.270 nan 0.000 0.407 261 K N 4.289 124.660 120.400 -0.049 0.000 2.472 261 K HA -0.094 4.225 4.320 -0.001 0.000 0.280 261 K C 0.845 177.429 176.600 -0.027 0.000 1.028 261 K CA 0.149 56.411 56.287 -0.041 0.000 1.045 261 K CB 0.585 33.062 32.500 -0.040 0.000 0.902 261 K HN 0.617 nan 8.250 nan 0.000 0.478 262 R N 2.966 123.452 120.500 -0.023 0.000 2.113 262 R HA -0.174 4.165 4.340 -0.001 0.000 0.231 262 R C 1.200 177.495 176.300 -0.008 0.000 1.129 262 R CA 2.177 58.268 56.100 -0.015 0.000 0.915 262 R CB -0.225 30.067 30.300 -0.013 0.000 0.837 262 R HN 0.685 nan 8.270 nan 0.000 0.430 263 R N 1.916 122.411 120.500 -0.008 0.000 2.547 263 R HA 0.148 4.487 4.340 -0.001 0.000 0.258 263 R C 0.003 176.304 176.300 0.002 0.000 1.115 263 R CA -0.047 56.052 56.100 -0.002 0.000 1.152 263 R CB -0.187 30.112 30.300 -0.003 0.000 1.221 263 R HN 0.008 nan 8.270 nan 0.000 0.539 264 K N 2.917 123.317 120.400 -0.000 0.000 2.472 264 K HA 0.021 4.340 4.320 -0.001 0.000 0.280 264 K C -1.231 175.381 176.600 0.019 0.000 1.028 264 K CA -1.256 55.031 56.287 0.001 0.000 1.045 264 K CB 0.808 33.305 32.500 -0.005 0.000 0.902 264 K HN -0.040 nan 8.250 nan 0.000 0.478 265 P HA -0.221 nan 4.420 nan 0.000 0.216 265 P C 1.240 178.587 177.300 0.078 0.000 1.150 265 P CA 1.236 64.364 63.100 0.047 0.000 0.837 265 P CB 0.104 31.816 31.700 0.019 0.000 0.786 266 S N -0.006 115.704 115.700 0.016 0.000 2.380 266 S HA -0.216 4.253 4.470 -0.001 0.000 0.229 266 S C 2.162 176.845 174.600 0.139 0.000 1.043 266 S CA 2.128 60.329 58.200 0.002 0.000 1.038 266 S CB -1.322 61.861 63.200 -0.028 0.000 0.872 266 S HN 0.111 nan 8.310 nan 0.000 0.456 267 S N 2.556 118.316 115.700 0.100 0.000 2.393 267 S HA -0.261 4.209 4.470 -0.001 0.000 0.235 267 S C 1.810 176.481 174.600 0.119 0.000 1.061 267 S CA 1.980 60.231 58.200 0.086 0.000 1.129 267 S CB -0.725 62.502 63.200 0.045 0.000 1.011 267 S HN 0.907 nan 8.310 nan 0.000 0.436 268 R N 0.322 120.903 120.500 0.135 0.000 2.395 268 R HA 0.014 4.354 4.340 -0.001 0.000 0.202 268 R C 0.156 176.351 176.300 -0.176 0.000 1.088 268 R CA 0.919 57.008 56.100 -0.018 0.000 1.090 268 R CB -0.627 29.620 30.300 -0.087 0.000 0.876 268 R HN 0.337 nan 8.270 nan 0.000 0.477 269 F N 0.935 120.829 119.950 -0.094 0.000 2.668 269 F HA 0.337 4.863 4.527 -0.001 0.000 0.301 269 F C 0.110 175.856 175.800 -0.090 0.000 1.106 269 F CA -1.114 56.806 58.000 -0.135 0.000 1.289 269 F CB 0.394 39.304 39.000 -0.149 0.000 1.006 269 F HN 0.038 nan 8.300 nan 0.000 0.535 270 I N -2.176 118.429 120.570 0.059 0.000 3.174 270 I HA 0.717 4.887 4.170 -0.001 0.000 0.313 270 I C -1.132 174.985 176.117 0.000 0.000 1.155 270 I CA -1.841 59.481 61.300 0.036 0.000 0.977 270 I CB 1.913 39.942 38.000 0.048 0.000 1.248 270 I HN -0.130 nan 8.210 nan 0.000 0.453 271 I N 3.186 123.758 120.570 0.003 0.000 2.540 271 I HA 0.845 5.015 4.170 -0.001 0.000 0.280 271 I C 0.348 176.466 176.117 0.002 0.000 1.083 271 I CA -0.077 61.220 61.300 -0.005 0.000 1.080 271 I CB 0.832 38.824 38.000 -0.013 0.000 1.205 271 I HN 1.235 nan 8.210 nan 0.000 0.459 272 A N 0.000 122.821 122.820 0.002 0.000 2.254 272 A HA 0.000 4.320 4.320 -0.001 0.000 0.244 272 A CA 0.000 52.040 52.037 0.005 0.000 0.836 272 A CB 0.000 19.002 19.000 0.004 0.000 0.831 272 A HN 0.000 nan 8.150 nan 0.000 0.486