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 1r1o_1_C DATA FIRST_RESID 6 DATA SEQUENCE KPIEIIGAPF SKGQPRGGVE KGPAALRKAG LVEKLKETEY NVRDHGDLAF DATA SEQUENCE VDVPNDSPFQ IVKNPRSVGK ANEQLAAVVA ETQKNGTISV VLGGDHSMAI DATA SEQUENCE GSISGHARVH PDLCVIWVDA HTDINTPLTT SSGNLHGQPV AFLLKELKGK DATA SEQUENCE FPDVPGFSWV TPCISAKDIV YIGLRDVDPG EHYIIKTLGI KYFSMTEVDK DATA SEQUENCE LGIGKVMEET FSYLLGRKKR PIHLSFDVDG LDPVFTPATG TPVVGGLSYR DATA SEQUENCE EGLYITEEIY KTGLLSGLDI MEVNPTLGKT PEEVTRTVNT AVALTLSCFG DATA SEQUENCE TKREGNHKPE TDYL 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 6 K HA 0.000 nan 4.320 nan 0.000 0.191 6 K C 0.000 176.722 176.600 0.204 0.000 0.988 6 K CA 0.000 56.411 56.287 0.207 0.000 0.838 6 K CB 0.000 32.682 32.500 0.303 0.000 1.064 7 P HA 0.474 nan 4.420 nan 0.000 0.279 7 P C -0.754 176.478 177.300 -0.113 0.000 1.252 7 P CA -0.671 62.431 63.100 0.003 0.000 0.811 7 P CB 0.568 32.268 31.700 -0.000 0.000 1.035 8 I N 0.993 121.464 120.570 -0.165 0.000 2.619 8 I HA 0.381 4.551 4.170 -0.000 0.000 0.292 8 I C -0.202 175.811 176.117 -0.174 0.000 1.100 8 I CA -0.568 60.558 61.300 -0.290 0.000 1.043 8 I CB 1.901 39.592 38.000 -0.515 0.000 1.239 8 I HN 0.416 nan 8.210 nan 0.000 0.420 9 E N 5.239 125.352 120.200 -0.145 0.000 2.244 9 E HA 0.472 4.822 4.350 -0.000 0.000 0.260 9 E C -1.429 175.136 176.600 -0.057 0.000 0.884 9 E CA -0.683 55.673 56.400 -0.073 0.000 0.777 9 E CB 1.729 31.408 29.700 -0.036 0.000 1.197 9 E HN 0.342 nan 8.360 nan 0.000 0.416 10 I N 5.262 125.813 120.570 -0.031 0.000 2.416 10 I HA 0.196 4.366 4.170 -0.000 0.000 0.288 10 I C -0.109 176.020 176.117 0.020 0.000 1.051 10 I CA 0.212 61.507 61.300 -0.007 0.000 1.375 10 I CB 0.730 38.730 38.000 -0.000 0.000 1.407 10 I HN 0.512 nan 8.210 nan 0.000 0.516 11 I N 6.108 126.681 120.570 0.005 0.000 2.382 11 I HA 0.383 4.552 4.170 -0.000 0.000 0.285 11 I C 0.673 176.814 176.117 0.039 0.000 1.007 11 I CA -0.451 60.843 61.300 -0.009 0.000 1.142 11 I CB 1.319 39.277 38.000 -0.070 0.000 1.289 11 I HN 0.672 nan 8.210 nan 0.000 0.453 12 G N 4.353 113.191 108.800 0.063 0.000 2.467 12 G HA2 0.545 4.505 3.960 -0.000 0.000 0.257 12 G HA3 0.545 4.505 3.960 -0.000 0.000 0.257 12 G C -0.145 174.834 174.900 0.132 0.000 1.227 12 G CA -0.277 44.875 45.100 0.087 0.000 0.835 12 G HN 0.740 nan 8.290 nan 0.000 0.556 13 A N 3.438 126.385 122.820 0.213 0.000 3.317 13 A HA 0.622 4.942 4.320 -0.000 0.000 0.307 13 A C -2.301 175.562 177.584 0.465 0.000 1.003 13 A CA -1.015 51.270 52.037 0.413 0.000 0.882 13 A CB 1.240 20.442 19.000 0.335 0.000 1.136 13 A HN 0.363 nan 8.150 nan 0.000 0.488 14 P HA 0.011 nan 4.420 nan 0.000 0.218 14 P C -0.713 176.813 177.300 0.376 0.000 1.473 14 P CA 0.988 64.295 63.100 0.344 0.000 0.957 14 P CB -0.873 30.990 31.700 0.272 0.000 1.772 15 F N 0.876 120.876 119.950 0.083 0.000 2.538 15 F HA 0.477 5.004 4.527 -0.000 0.000 0.325 15 F C 0.894 176.673 175.800 -0.035 0.000 1.066 15 F CA -0.568 57.378 58.000 -0.090 0.000 0.946 15 F CB 1.794 40.554 39.000 -0.400 0.000 1.199 15 F HN -0.076 nan 8.300 nan 0.000 0.473 16 S N 1.324 116.457 115.700 -0.944 0.000 2.976 16 S HA 0.190 4.660 4.470 -0.000 0.000 0.252 16 S C 0.272 174.485 174.600 -0.645 0.000 0.940 16 S CA -0.503 57.361 58.200 -0.559 0.000 1.283 16 S CB -0.142 62.899 63.200 -0.265 0.000 1.194 16 S HN 0.537 nan 8.310 nan 0.000 0.662 17 K N 1.966 121.665 120.400 -1.169 0.000 2.505 17 K HA 0.383 4.703 4.320 -0.000 0.000 0.192 17 K C 1.718 178.221 176.600 -0.163 0.000 1.025 17 K CA 0.668 56.645 56.287 -0.517 0.000 1.086 17 K CB -0.559 31.738 32.500 -0.339 0.000 0.840 17 K HN 0.516 nan 8.250 nan 0.000 0.514 18 G N 0.347 109.088 108.800 -0.099 0.000 2.572 18 G HA2 -0.120 3.840 3.960 -0.000 0.000 0.216 18 G HA3 -0.120 3.840 3.960 -0.000 0.000 0.216 18 G C 0.177 174.980 174.900 -0.162 0.000 1.133 18 G CA 0.353 45.496 45.100 0.072 0.000 0.791 18 G HN 0.409 nan 8.290 nan 0.000 0.538 19 Q N -1.605 118.029 119.800 -0.276 0.000 2.511 19 Q HA 0.474 4.813 4.340 -0.000 0.000 0.289 19 Q C -2.394 173.466 176.000 -0.233 0.000 1.021 19 Q CA -1.663 53.870 55.803 -0.450 0.000 0.785 19 Q CB 1.643 29.905 28.738 -0.793 0.000 1.472 19 Q HN -0.066 nan 8.270 nan 0.000 0.411 20 P HA -0.131 nan 4.420 nan 0.000 0.217 20 P C -0.478 176.773 177.300 -0.080 0.000 1.151 20 P CA 0.884 63.920 63.100 -0.106 0.000 0.828 20 P CB 0.301 31.955 31.700 -0.076 0.000 0.788 21 R N 1.050 121.510 120.500 -0.067 0.000 2.404 21 R HA 0.340 4.680 4.340 -0.000 0.000 0.315 21 R C 0.988 177.263 176.300 -0.042 0.000 1.032 21 R CA -0.106 55.972 56.100 -0.037 0.000 0.992 21 R CB 0.062 30.356 30.300 -0.009 0.000 0.959 21 R HN 0.136 nan 8.270 nan 0.000 0.428 22 G N 0.560 109.337 108.800 -0.038 0.000 2.503 22 G HA2 0.420 4.380 3.960 -0.000 0.000 0.257 22 G HA3 0.420 4.380 3.960 -0.000 0.000 0.257 22 G C 0.768 175.656 174.900 -0.020 0.000 1.214 22 G CA 0.316 45.392 45.100 -0.040 0.000 0.839 22 G HN 0.686 nan 8.290 nan 0.000 0.559 23 G N -0.824 107.965 108.800 -0.018 0.000 2.905 23 G HA2 -0.164 3.796 3.960 -0.000 0.000 0.196 23 G HA3 -0.164 3.796 3.960 -0.000 0.000 0.196 23 G C 1.459 176.365 174.900 0.010 0.000 1.044 23 G CA 0.778 45.879 45.100 0.000 0.000 0.778 23 G HN 1.621 nan 8.290 nan 0.000 0.474 24 V N 1.232 121.151 119.914 0.008 0.000 2.568 24 V HA -0.073 4.047 4.120 -0.000 0.000 0.253 24 V C 2.569 178.685 176.094 0.037 0.000 1.072 24 V CA 2.587 64.903 62.300 0.027 0.000 1.084 24 V CB -0.642 31.203 31.823 0.036 0.000 0.676 24 V HN 0.646 nan 8.190 nan 0.000 0.469 25 E N 1.933 122.146 120.200 0.021 0.000 2.338 25 E HA -0.229 4.121 4.350 -0.000 0.000 0.197 25 E C 1.671 178.310 176.600 0.065 0.000 1.007 25 E CA 1.228 57.661 56.400 0.056 0.000 0.849 25 E CB -0.494 29.231 29.700 0.041 0.000 0.774 25 E HN 0.683 nan 8.360 nan 0.000 0.506 26 K N 0.814 121.240 120.400 0.044 0.000 2.505 26 K HA 0.126 4.446 4.320 -0.000 0.000 0.192 26 K C 1.703 178.330 176.600 0.044 0.000 1.025 26 K CA 0.352 56.664 56.287 0.041 0.000 1.086 26 K CB 0.215 32.732 32.500 0.029 0.000 0.840 26 K HN 0.250 nan 8.250 nan 0.000 0.514 27 G N 2.824 111.656 108.800 0.053 0.000 2.575 27 G HA2 -0.179 3.780 3.960 -0.000 0.000 0.215 27 G HA3 -0.179 3.780 3.960 -0.000 0.000 0.215 27 G C -1.063 173.867 174.900 0.051 0.000 1.262 27 G CA 0.419 45.550 45.100 0.051 0.000 0.807 27 G HN 0.148 nan 8.290 nan 0.000 0.567 28 P HA -0.096 nan 4.420 nan 0.000 0.217 28 P C 2.053 179.380 177.300 0.046 0.000 1.148 28 P CA 1.976 65.111 63.100 0.058 0.000 0.828 28 P CB -0.122 31.624 31.700 0.076 0.000 0.783 29 A N -0.255 122.592 122.820 0.046 0.000 1.902 29 A HA -0.080 4.240 4.320 -0.000 0.000 0.217 29 A C 2.286 179.887 177.584 0.029 0.000 1.181 29 A CA 2.017 54.075 52.037 0.036 0.000 0.623 29 A CB -1.466 17.555 19.000 0.036 0.000 0.818 29 A HN 0.219 nan 8.150 nan 0.000 0.443 30 A N -0.514 122.324 122.820 0.029 0.000 1.930 30 A HA 0.151 4.471 4.320 -0.000 0.000 0.215 30 A C 2.109 179.707 177.584 0.023 0.000 1.176 30 A CA 1.057 53.108 52.037 0.024 0.000 0.632 30 A CB -0.486 18.529 19.000 0.025 0.000 0.819 30 A HN 0.435 nan 8.150 nan 0.000 0.445 31 L N -0.788 120.451 121.223 0.025 0.000 2.042 31 L HA -0.208 4.132 4.340 -0.000 0.000 0.210 31 L C 2.882 179.765 176.870 0.021 0.000 1.076 31 L CA 1.463 56.317 54.840 0.022 0.000 0.749 31 L CB -0.452 41.622 42.059 0.024 0.000 0.893 31 L HN 0.366 nan 8.230 nan 0.000 0.432 32 R N -0.075 120.438 120.500 0.022 0.000 2.073 32 R HA -0.162 4.178 4.340 -0.000 0.000 0.229 32 R C 2.277 178.586 176.300 0.016 0.000 1.120 32 R CA 0.981 57.092 56.100 0.019 0.000 0.967 32 R CB -0.259 30.053 30.300 0.020 0.000 0.862 32 R HN 0.041 nan 8.270 nan 0.000 0.436 33 K N 1.294 121.704 120.400 0.017 0.000 2.281 33 K HA -0.091 4.229 4.320 -0.000 0.000 0.203 33 K C 1.324 177.932 176.600 0.013 0.000 1.046 33 K CA 1.530 57.825 56.287 0.014 0.000 0.938 33 K CB -0.121 32.388 32.500 0.015 0.000 0.737 33 K HN 0.181 nan 8.250 nan 0.000 0.458 34 A N -0.588 122.241 122.820 0.015 0.000 2.337 34 A HA 0.375 4.695 4.320 -0.000 0.000 0.227 34 A C 1.050 178.643 177.584 0.014 0.000 1.259 34 A CA 0.400 52.445 52.037 0.014 0.000 0.870 34 A CB -0.628 18.381 19.000 0.016 0.000 0.927 34 A HN 0.453 nan 8.150 nan 0.000 0.497 35 G N -0.809 107.999 108.800 0.014 0.000 2.182 35 G HA2 -0.237 3.723 3.960 -0.000 0.000 0.248 35 G HA3 -0.237 3.723 3.960 -0.000 0.000 0.248 35 G C 0.666 175.575 174.900 0.015 0.000 1.042 35 G CA 0.463 45.571 45.100 0.013 0.000 0.775 35 G HN 0.919 nan 8.290 nan 0.000 0.501 36 L N -0.000 121.232 121.223 0.017 0.000 2.046 36 L HA 0.028 4.367 4.340 -0.000 0.000 0.208 36 L C 2.695 179.575 176.870 0.016 0.000 1.077 36 L CA 2.780 57.632 54.840 0.020 0.000 0.747 36 L CB -0.677 41.395 42.059 0.022 0.000 0.896 36 L HN 0.311 nan 8.230 nan 0.000 0.432 37 V N -0.169 119.750 119.914 0.008 0.000 2.221 37 V HA -0.254 3.866 4.120 -0.000 0.000 0.240 37 V C 2.477 178.572 176.094 0.001 0.000 1.041 37 V CA 1.715 64.014 62.300 -0.001 0.000 0.991 37 V CB -0.918 30.904 31.823 -0.002 0.000 0.634 37 V HN 0.358 nan 8.190 nan 0.000 0.450 38 E N 0.758 120.961 120.200 0.004 0.000 2.132 38 E HA -0.311 4.039 4.350 -0.000 0.000 0.218 38 E C 2.065 178.672 176.600 0.010 0.000 1.058 38 E CA 2.149 58.553 56.400 0.006 0.000 0.882 38 E CB -0.527 29.177 29.700 0.008 0.000 0.774 38 E HN 0.570 nan 8.360 nan 0.000 0.467 39 K N 0.088 120.497 120.400 0.015 0.000 2.032 39 K HA -0.137 4.183 4.320 -0.000 0.000 0.209 39 K C 2.342 178.958 176.600 0.026 0.000 1.048 39 K CA 1.317 57.617 56.287 0.021 0.000 0.927 39 K CB -0.403 32.112 32.500 0.024 0.000 0.712 39 K HN 0.072 nan 8.250 nan 0.000 0.441 40 L N 1.386 122.624 121.223 0.025 0.000 2.013 40 L HA -0.280 4.059 4.340 -0.000 0.000 0.212 40 L C 2.333 179.213 176.870 0.018 0.000 1.073 40 L CA 1.584 56.438 54.840 0.022 0.000 0.753 40 L CB -0.311 41.734 42.059 -0.023 0.000 0.890 40 L HN 0.185 nan 8.230 nan 0.000 0.432 41 K N -0.130 120.273 120.400 0.006 0.000 2.113 41 K HA -0.244 4.075 4.320 -0.000 0.000 0.208 41 K C 1.727 178.336 176.600 0.016 0.000 1.047 41 K CA 1.694 57.986 56.287 0.008 0.000 0.928 41 K CB -0.211 32.290 32.500 0.002 0.000 0.716 41 K HN 0.398 nan 8.250 nan 0.000 0.446 42 E N 0.688 120.898 120.200 0.017 0.000 2.510 42 E HA -0.092 4.258 4.350 -0.000 0.000 0.202 42 E C 0.729 177.338 176.600 0.015 0.000 1.072 42 E CA 0.716 57.126 56.400 0.016 0.000 0.883 42 E CB -0.124 29.587 29.700 0.018 0.000 0.818 42 E HN 0.411 nan 8.360 nan 0.000 0.548 43 T N -1.683 112.887 114.554 0.026 0.000 2.884 43 T HA 0.119 4.469 4.350 -0.000 0.000 0.277 43 T C 0.794 175.478 174.700 -0.027 0.000 0.976 43 T CA -0.843 61.266 62.100 0.015 0.000 0.956 43 T CB 1.252 70.172 68.868 0.087 0.000 1.113 43 T HN 0.097 nan 8.240 nan 0.000 0.554 44 E N -0.356 119.768 120.200 -0.126 0.000 2.357 44 E HA 0.109 4.459 4.350 -0.000 0.000 0.194 44 E C -0.980 175.442 176.600 -0.296 0.000 1.177 44 E CA -0.201 56.071 56.400 -0.213 0.000 0.998 44 E CB -0.614 28.921 29.700 -0.276 0.000 1.106 44 E HN 0.543 nan 8.360 nan 0.000 0.470 45 Y N 0.350 120.640 120.300 -0.018 0.000 2.524 45 Y HA 0.313 4.863 4.550 -0.000 0.000 0.344 45 Y C 0.287 176.146 175.900 -0.069 0.000 1.012 45 Y CA -1.730 56.339 58.100 -0.052 0.000 1.068 45 Y CB 1.346 39.735 38.460 -0.118 0.000 1.249 45 Y HN -0.030 nan 8.280 nan 0.000 0.468 46 N N 1.435 120.217 118.700 0.136 0.000 2.458 46 N HA 0.327 5.067 4.740 -0.000 0.000 0.270 46 N C -1.243 174.261 175.510 -0.011 0.000 1.102 46 N CA 0.018 53.093 53.050 0.042 0.000 0.967 46 N CB 1.426 39.933 38.487 0.033 0.000 1.078 46 N HN 0.259 nan 8.380 nan 0.000 0.471 47 V N 3.125 123.023 119.914 -0.025 0.000 2.513 47 V HA 0.497 4.616 4.120 -0.000 0.000 0.299 47 V C 0.410 176.481 176.094 -0.039 0.000 1.035 47 V CA -0.743 61.522 62.300 -0.059 0.000 0.889 47 V CB 2.047 33.835 31.823 -0.058 0.000 0.988 47 V HN 0.528 nan 8.190 nan 0.000 0.440 48 R N 2.470 122.944 120.500 -0.042 0.000 2.518 48 R HA 0.264 4.604 4.340 -0.000 0.000 0.296 48 R C -1.659 174.639 176.300 -0.004 0.000 1.080 48 R CA -0.511 55.578 56.100 -0.019 0.000 0.922 48 R CB 1.680 31.973 30.300 -0.011 0.000 1.184 48 R HN 0.799 nan 8.270 nan 0.000 0.445 49 D N 2.652 123.052 120.400 -0.001 0.000 2.352 49 D HA 0.007 4.647 4.640 -0.000 0.000 0.245 49 D C 0.891 177.214 176.300 0.038 0.000 1.224 49 D CA 0.120 54.131 54.000 0.018 0.000 0.879 49 D CB 0.611 41.414 40.800 0.005 0.000 1.057 49 D HN 0.542 nan 8.370 nan 0.000 0.491 50 H N 3.791 122.842 119.070 -0.032 0.000 2.555 50 H HA 0.098 4.654 4.556 -0.000 0.000 0.269 50 H C 0.823 176.129 175.328 -0.036 0.000 0.988 50 H CA 1.248 57.275 56.048 -0.034 0.000 1.178 50 H CB 0.215 29.956 29.762 -0.035 0.000 1.373 50 H HN 0.657 nan 8.280 nan 0.000 0.588 51 G N 0.852 109.710 108.800 0.097 0.000 2.728 51 G HA2 -0.212 3.748 3.960 -0.000 0.000 0.294 51 G HA3 -0.212 3.748 3.960 -0.000 0.000 0.294 51 G C -1.379 173.581 174.900 0.101 0.000 1.342 51 G CA -0.176 44.955 45.100 0.053 0.000 0.866 51 G HN 0.378 nan 8.290 nan 0.000 0.534 52 D N 0.736 121.163 120.400 0.045 0.000 2.274 52 D HA 0.498 5.138 4.640 -0.000 0.000 0.239 52 D C 1.226 177.500 176.300 -0.042 0.000 1.104 52 D CA -0.248 53.770 54.000 0.031 0.000 0.840 52 D CB 1.126 41.948 40.800 0.036 0.000 1.100 52 D HN 0.550 nan 8.370 nan 0.000 0.477 53 L N 1.119 122.272 121.223 -0.115 0.000 2.499 53 L HA 0.206 4.546 4.340 -0.000 0.000 0.281 53 L C 0.762 177.304 176.870 -0.545 0.000 1.234 53 L CA -0.082 54.552 54.840 -0.343 0.000 0.839 53 L CB 0.203 41.938 42.059 -0.540 0.000 1.104 53 L HN 0.334 nan 8.230 nan 0.000 0.500 54 A N 3.379 125.895 122.820 -0.507 0.000 2.271 54 A HA 0.676 4.996 4.320 -0.000 0.000 0.317 54 A C -0.893 176.419 177.584 -0.452 0.000 1.245 54 A CA -0.434 51.382 52.037 -0.368 0.000 0.857 54 A CB 0.201 19.105 19.000 -0.160 0.000 1.175 54 A HN 0.434 nan 8.150 nan 0.000 0.512 55 F N 2.082 122.057 119.950 0.041 0.000 2.404 55 F HA 0.450 4.977 4.527 -0.000 0.000 0.339 55 F C 0.639 176.465 175.800 0.043 0.000 1.105 55 F CA -0.730 57.290 58.000 0.034 0.000 1.087 55 F CB 1.875 40.931 39.000 0.094 0.000 1.143 55 F HN 0.431 nan 8.300 nan 0.000 0.491 56 V N 0.040 120.064 119.914 0.184 0.000 2.383 56 V HA 0.356 4.476 4.120 -0.000 0.000 0.275 56 V C -0.119 176.052 176.094 0.128 0.000 1.036 56 V CA -0.860 61.508 62.300 0.114 0.000 0.889 56 V CB 0.963 32.818 31.823 0.053 0.000 0.985 56 V HN 0.596 nan 8.190 nan 0.000 0.459 57 D N 3.898 124.371 120.400 0.122 0.000 2.382 57 D HA 0.147 4.786 4.640 -0.000 0.000 0.259 57 D C 0.093 176.440 176.300 0.078 0.000 1.224 57 D CA 0.284 54.352 54.000 0.113 0.000 0.894 57 D CB 1.751 42.608 40.800 0.095 0.000 1.127 57 D HN 0.546 nan 8.370 nan 0.000 0.487 58 V N 7.308 127.268 119.914 0.077 0.000 2.425 58 V HA 0.055 4.175 4.120 -0.000 0.000 0.276 58 V C -1.498 174.629 176.094 0.055 0.000 1.017 58 V CA -0.924 61.410 62.300 0.056 0.000 1.062 58 V CB 0.381 32.236 31.823 0.053 0.000 0.997 58 V HN 0.434 nan 8.190 nan 0.000 0.476 59 P HA 0.167 nan 4.420 nan 0.000 0.275 59 P C 0.112 177.438 177.300 0.043 0.000 1.227 59 P CA -0.235 62.890 63.100 0.042 0.000 0.781 59 P CB 0.430 32.151 31.700 0.034 0.000 0.906 60 N N 0.279 119.005 118.700 0.043 0.000 2.758 60 N HA -0.192 4.548 4.740 -0.000 0.000 0.248 60 N C -0.678 174.866 175.510 0.057 0.000 1.076 60 N CA 0.653 53.731 53.050 0.046 0.000 0.696 60 N CB -1.797 36.715 38.487 0.041 0.000 0.979 60 N HN 0.465 nan 8.380 nan 0.000 0.550 61 D N 0.134 120.572 120.400 0.064 0.000 2.508 61 D HA 0.186 4.826 4.640 -0.000 0.000 0.224 61 D C -0.502 175.852 176.300 0.090 0.000 1.171 61 D CA 0.032 54.081 54.000 0.081 0.000 1.006 61 D CB -0.076 40.776 40.800 0.086 0.000 1.073 61 D HN 0.271 nan 8.370 nan 0.000 0.513 62 S N 3.985 119.742 115.700 0.095 0.000 2.572 62 S HA 0.211 4.681 4.470 -0.000 0.000 0.279 62 S C -2.131 172.551 174.600 0.136 0.000 1.341 62 S CA -1.058 57.202 58.200 0.101 0.000 1.043 62 S CB 0.829 64.087 63.200 0.097 0.000 0.887 62 S HN 0.443 nan 8.310 nan 0.000 0.516 63 P HA 0.097 nan 4.420 nan 0.000 0.275 63 P C -0.582 176.831 177.300 0.188 0.000 1.276 63 P CA -0.337 62.852 63.100 0.148 0.000 0.782 63 P CB -0.051 31.704 31.700 0.093 0.000 0.851 64 F N 5.652 125.655 119.950 0.089 0.000 2.616 64 F HA -0.030 4.497 4.527 -0.000 0.000 0.331 64 F C 1.358 177.201 175.800 0.071 0.000 1.309 64 F CA 0.824 58.877 58.000 0.088 0.000 1.068 64 F CB -0.625 38.448 39.000 0.122 0.000 1.464 64 F HN 0.550 nan 8.300 nan 0.000 0.667 65 Q N 1.513 121.204 119.800 -0.182 0.000 1.598 65 Q HA -0.357 3.983 4.340 -0.000 0.000 0.295 65 Q C 1.203 177.164 176.000 -0.065 0.000 1.394 65 Q CA 2.030 57.707 55.803 -0.210 0.000 0.945 65 Q CB -1.534 26.972 28.738 -0.387 0.000 2.310 65 Q HN 0.587 nan 8.270 nan 0.000 0.564 66 I N 0.629 121.177 120.570 -0.037 0.000 3.039 66 I HA 0.048 4.217 4.170 -0.000 0.000 0.270 66 I C 0.706 176.865 176.117 0.069 0.000 1.150 66 I CA 0.185 61.493 61.300 0.014 0.000 1.448 66 I CB 0.608 38.611 38.000 0.005 0.000 1.197 66 I HN 0.101 nan 8.210 nan 0.000 0.450 67 V N 3.922 123.912 119.914 0.127 0.000 2.583 67 V HA -0.138 3.982 4.120 -0.000 0.000 0.302 67 V C 0.233 176.440 176.094 0.188 0.000 1.033 67 V CA 0.753 63.168 62.300 0.192 0.000 1.194 67 V CB -0.752 31.269 31.823 0.329 0.000 0.879 67 V HN 0.276 nan 8.190 nan 0.000 0.482 68 K N 4.410 124.894 120.400 0.140 0.000 2.123 68 K HA 0.405 4.725 4.320 -0.000 0.000 0.259 68 K C 0.585 177.274 176.600 0.147 0.000 0.960 68 K CA -0.831 55.529 56.287 0.121 0.000 0.872 68 K CB 0.574 33.113 32.500 0.066 0.000 1.079 68 K HN 0.634 nan 8.250 nan 0.000 0.440 69 N N 1.246 120.030 118.700 0.139 0.000 2.708 69 N HA -0.148 4.592 4.740 -0.000 0.000 0.251 69 N C -1.835 173.807 175.510 0.220 0.000 1.017 69 N CA 0.549 53.691 53.050 0.154 0.000 0.742 69 N CB -1.013 37.548 38.487 0.123 0.000 0.943 69 N HN 0.579 nan 8.380 nan 0.000 0.539 70 P HA -0.189 nan 4.420 nan 0.000 0.215 70 P C 1.236 178.711 177.300 0.292 0.000 1.153 70 P CA 1.382 64.721 63.100 0.399 0.000 0.853 70 P CB 0.148 32.060 31.700 0.354 0.000 0.788 71 R N -0.207 120.386 120.500 0.155 0.000 2.090 71 R HA 0.024 4.364 4.340 -0.000 0.000 0.228 71 R C 2.722 179.027 176.300 0.008 0.000 1.110 71 R CA 1.340 57.469 56.100 0.049 0.000 0.973 71 R CB -0.786 29.550 30.300 0.060 0.000 0.869 71 R HN 0.186 nan 8.270 nan 0.000 0.440 72 S N 0.369 116.119 115.700 0.082 0.000 2.383 72 S HA -0.065 4.405 4.470 -0.000 0.000 0.227 72 S C 2.037 176.659 174.600 0.036 0.000 1.026 72 S CA 0.991 59.257 58.200 0.111 0.000 0.981 72 S CB 0.034 63.363 63.200 0.216 0.000 0.818 72 S HN 0.066 nan 8.310 nan 0.000 0.472 73 V N 1.300 121.271 119.914 0.095 0.000 2.488 73 V HA -0.015 4.105 4.120 -0.000 0.000 0.246 73 V C 2.523 178.424 176.094 -0.321 0.000 1.046 73 V CA 1.660 63.945 62.300 -0.025 0.000 1.053 73 V CB -1.180 30.840 31.823 0.328 0.000 0.679 73 V HN 0.564 nan 8.190 nan 0.000 0.458 74 G N -0.102 108.338 108.800 -0.599 0.000 2.422 74 G HA2 -0.268 3.692 3.960 -0.000 0.000 0.218 74 G HA3 -0.268 3.692 3.960 -0.000 0.000 0.218 74 G C 1.598 176.265 174.900 -0.389 0.000 1.140 74 G CA 1.022 45.502 45.100 -1.034 0.000 0.775 74 G HN 0.451 nan 8.290 nan 0.000 0.545 75 K N 1.088 121.298 120.400 -0.317 0.000 2.116 75 K HA 0.307 4.627 4.320 -0.000 0.000 0.203 75 K C 2.590 179.016 176.600 -0.289 0.000 1.052 75 K CA 1.262 57.384 56.287 -0.275 0.000 0.952 75 K CB -0.534 31.879 32.500 -0.144 0.000 0.729 75 K HN 0.127 nan 8.250 nan 0.000 0.446 76 A N 1.084 123.671 122.820 -0.389 0.000 1.873 76 A HA -0.134 4.186 4.320 -0.000 0.000 0.215 76 A C 1.957 179.319 177.584 -0.370 0.000 1.186 76 A CA 1.697 53.401 52.037 -0.556 0.000 0.616 76 A CB -0.663 17.326 19.000 -1.685 0.000 0.823 76 A HN 0.388 nan 8.150 nan 0.000 0.442 77 N N -0.508 117.980 118.700 -0.354 0.000 2.244 77 N HA -0.146 4.594 4.740 -0.000 0.000 0.183 77 N C 1.764 177.065 175.510 -0.347 0.000 1.016 77 N CA 1.365 54.350 53.050 -0.108 0.000 0.866 77 N CB -0.213 38.400 38.487 0.210 0.000 0.980 77 N HN 0.780 nan 8.380 nan 0.000 0.430 78 E N 1.261 120.955 120.200 -0.843 0.000 2.051 78 E HA -0.227 4.123 4.350 -0.000 0.000 0.192 78 E C 1.958 178.096 176.600 -0.770 0.000 0.991 78 E CA 1.079 56.472 56.400 -1.678 0.000 0.799 78 E CB -0.000 28.750 29.700 -1.583 0.000 0.748 78 E HN 0.303 nan 8.360 nan 0.000 0.449 79 Q N 0.104 119.652 119.800 -0.421 0.000 2.030 79 Q HA -0.225 4.115 4.340 -0.000 0.000 0.204 79 Q C 2.388 178.302 176.000 -0.144 0.000 0.986 79 Q CA 1.814 57.490 55.803 -0.211 0.000 0.843 79 Q CB -0.205 28.489 28.738 -0.073 0.000 0.904 79 Q HN 0.369 nan 8.270 nan 0.000 0.420 80 L N 0.669 121.856 121.223 -0.059 0.000 1.994 80 L HA -0.125 4.215 4.340 -0.000 0.000 0.208 80 L C 2.288 179.136 176.870 -0.036 0.000 1.071 80 L CA 2.420 57.255 54.840 -0.009 0.000 0.745 80 L CB -1.131 40.979 42.059 0.085 0.000 0.892 80 L HN 0.267 nan 8.230 nan 0.000 0.431 81 A N -0.275 122.524 122.820 -0.036 0.000 1.940 81 A HA -0.281 4.039 4.320 -0.000 0.000 0.221 81 A C 2.469 180.052 177.584 -0.002 0.000 1.190 81 A CA 2.575 54.638 52.037 0.043 0.000 0.647 81 A CB -1.400 17.689 19.000 0.148 0.000 0.821 81 A HN 0.693 nan 8.150 nan 0.000 0.457 82 A N -0.733 122.038 122.820 -0.082 0.000 1.858 82 A HA -0.025 4.295 4.320 -0.000 0.000 0.216 82 A C 2.254 179.806 177.584 -0.054 0.000 1.190 82 A CA 1.977 53.973 52.037 -0.068 0.000 0.617 82 A CB -1.077 17.858 19.000 -0.108 0.000 0.827 82 A HN 0.520 nan 8.150 nan 0.000 0.443 83 V N -0.214 119.652 119.914 -0.080 0.000 2.343 83 V HA -0.234 3.886 4.120 -0.000 0.000 0.247 83 V C 2.559 178.589 176.094 -0.106 0.000 1.051 83 V CA 1.990 64.221 62.300 -0.116 0.000 1.036 83 V CB -0.939 30.757 31.823 -0.212 0.000 0.654 83 V HN 0.369 nan 8.190 nan 0.000 0.451 84 V N 0.470 120.345 119.914 -0.066 0.000 2.343 84 V HA -0.240 3.880 4.120 -0.000 0.000 0.247 84 V C 2.742 178.828 176.094 -0.014 0.000 1.051 84 V CA 1.917 64.196 62.300 -0.034 0.000 1.036 84 V CB -1.248 30.591 31.823 0.027 0.000 0.654 84 V HN 0.550 nan 8.190 nan 0.000 0.451 85 A N -0.018 122.806 122.820 0.007 0.000 1.908 85 A HA -0.272 4.048 4.320 -0.000 0.000 0.218 85 A C 2.194 179.771 177.584 -0.012 0.000 1.181 85 A CA 2.131 54.175 52.037 0.013 0.000 0.627 85 A CB -0.521 18.494 19.000 0.025 0.000 0.818 85 A HN 0.542 nan 8.150 nan 0.000 0.445 86 E N 0.018 120.206 120.200 -0.019 0.000 2.038 86 E HA -0.175 4.175 4.350 -0.000 0.000 0.195 86 E C 2.244 178.834 176.600 -0.017 0.000 1.000 86 E CA 2.492 58.883 56.400 -0.015 0.000 0.803 86 E CB -0.577 29.117 29.700 -0.011 0.000 0.750 86 E HN 0.688 nan 8.360 nan 0.000 0.448 87 T N -1.686 112.850 114.554 -0.029 0.000 2.951 87 T HA -0.087 4.263 4.350 -0.000 0.000 0.268 87 T C 1.761 176.442 174.700 -0.031 0.000 1.073 87 T CA 0.798 62.883 62.100 -0.026 0.000 1.134 87 T CB -0.124 68.719 68.868 -0.043 0.000 0.884 87 T HN 0.013 nan 8.240 nan 0.000 0.479 88 Q N 1.229 121.004 119.800 -0.042 0.000 2.079 88 Q HA -0.033 4.307 4.340 -0.000 0.000 0.200 88 Q C 2.376 178.338 176.000 -0.064 0.000 0.974 88 Q CA 1.361 57.131 55.803 -0.056 0.000 0.840 88 Q CB -0.417 28.291 28.738 -0.051 0.000 0.898 88 Q HN 0.663 nan 8.270 nan 0.000 0.430 89 K N 0.975 121.345 120.400 -0.049 0.000 2.020 89 K HA -0.158 4.162 4.320 -0.000 0.000 0.212 89 K C 1.130 177.722 176.600 -0.014 0.000 1.050 89 K CA 1.457 57.722 56.287 -0.036 0.000 0.929 89 K CB -0.078 32.411 32.500 -0.019 0.000 0.714 89 K HN 0.171 nan 8.250 nan 0.000 0.443 90 N N 0.276 118.972 118.700 -0.006 0.000 2.575 90 N HA -0.037 4.703 4.740 -0.000 0.000 0.192 90 N C 0.673 176.191 175.510 0.014 0.000 1.200 90 N CA 1.149 54.202 53.050 0.005 0.000 0.897 90 N CB 0.230 38.721 38.487 0.006 0.000 0.990 90 N HN 0.548 nan 8.380 nan 0.000 0.449 91 G N 0.987 109.798 108.800 0.018 0.000 2.182 91 G HA2 -0.272 3.688 3.960 -0.000 0.000 0.248 91 G HA3 -0.272 3.688 3.960 -0.000 0.000 0.248 91 G C 0.235 175.159 174.900 0.040 0.000 1.042 91 G CA 0.721 45.847 45.100 0.045 0.000 0.775 91 G HN 0.548 nan 8.290 nan 0.000 0.501 92 T N -1.959 112.604 114.554 0.016 0.000 2.950 92 T HA 0.770 5.120 4.350 -0.000 0.000 0.288 92 T C 0.313 174.999 174.700 -0.023 0.000 1.035 92 T CA -1.072 61.024 62.100 -0.007 0.000 1.028 92 T CB 2.220 71.074 68.868 -0.024 0.000 1.109 92 T HN 0.508 nan 8.240 nan 0.000 0.514 93 I N 2.858 123.389 120.570 -0.065 0.000 2.342 93 I HA 0.282 4.452 4.170 -0.000 0.000 0.291 93 I C 0.684 176.744 176.117 -0.095 0.000 1.010 93 I CA -0.685 60.572 61.300 -0.072 0.000 1.308 93 I CB 1.439 39.383 38.000 -0.093 0.000 1.400 93 I HN 0.829 nan 8.210 nan 0.000 0.488 94 S N 6.008 121.653 115.700 -0.092 0.000 2.475 94 S HA 0.576 5.046 4.470 -0.000 0.000 0.281 94 S C -0.470 174.110 174.600 -0.033 0.000 1.198 94 S CA -0.744 57.410 58.200 -0.076 0.000 1.063 94 S CB 1.484 64.633 63.200 -0.085 0.000 0.972 94 S HN 0.331 nan 8.310 nan 0.000 0.486 95 V N 3.936 123.839 119.914 -0.018 0.000 2.376 95 V HA 0.334 4.454 4.120 -0.000 0.000 0.287 95 V C -0.477 175.632 176.094 0.024 0.000 1.015 95 V CA -0.762 61.556 62.300 0.030 0.000 0.834 95 V CB 1.520 33.378 31.823 0.058 0.000 1.001 95 V HN 0.852 nan 8.190 nan 0.000 0.428 96 V N 6.753 126.690 119.914 0.039 0.000 2.318 96 V HA 0.411 4.531 4.120 -0.000 0.000 0.271 96 V C 0.174 176.301 176.094 0.055 0.000 1.030 96 V CA -0.370 61.963 62.300 0.054 0.000 0.844 96 V CB 0.959 32.835 31.823 0.088 0.000 1.015 96 V HN 0.615 nan 8.190 nan 0.000 0.460 97 L N 4.299 125.555 121.223 0.056 0.000 2.421 97 L HA 0.938 5.278 4.340 -0.000 0.000 0.263 97 L C 0.866 177.784 176.870 0.081 0.000 1.122 97 L CA 0.043 54.915 54.840 0.054 0.000 0.804 97 L CB 1.233 43.323 42.059 0.051 0.000 1.150 97 L HN 0.784 nan 8.230 nan 0.000 0.457 98 G N -0.083 108.765 108.800 0.079 0.000 2.489 98 G HA2 0.485 4.445 3.960 -0.000 0.000 0.305 98 G HA3 0.485 4.445 3.960 -0.000 0.000 0.305 98 G C -0.587 174.377 174.900 0.108 0.000 1.311 98 G CA -0.050 45.119 45.100 0.115 0.000 0.813 98 G HN 0.792 nan 8.290 nan 0.000 0.480 99 G N -0.721 108.163 108.800 0.141 0.000 3.086 99 G HA2 0.464 4.424 3.960 -0.000 0.000 0.159 99 G HA3 0.464 4.424 3.960 -0.000 0.000 0.159 99 G C 0.324 175.302 174.900 0.131 0.000 1.654 99 G CA 0.737 45.907 45.100 0.116 0.000 1.078 99 G HN 1.064 nan 8.290 nan 0.000 0.558 100 D N -2.276 118.216 120.400 0.153 0.000 2.319 100 D HA -0.058 4.582 4.640 -0.000 0.000 0.235 100 D C 0.824 177.287 176.300 0.272 0.000 1.304 100 D CA 0.305 54.441 54.000 0.227 0.000 0.894 100 D CB 0.192 41.148 40.800 0.260 0.000 1.183 100 D HN 0.516 nan 8.370 nan 0.000 0.472 101 H N -1.740 117.443 119.070 0.188 0.000 2.539 101 H HA 0.020 4.576 4.556 -0.000 0.000 0.267 101 H C 1.601 177.057 175.328 0.212 0.000 0.982 101 H CA 0.318 56.458 56.048 0.154 0.000 1.146 101 H CB 0.371 30.197 29.762 0.106 0.000 1.382 101 H HN 0.471 nan 8.280 nan 0.000 0.577 102 S N -0.053 115.861 115.700 0.357 0.000 2.447 102 S HA -0.119 4.351 4.470 -0.000 0.000 0.233 102 S C 1.827 176.558 174.600 0.220 0.000 1.006 102 S CA 0.441 58.795 58.200 0.255 0.000 0.957 102 S CB -0.103 63.255 63.200 0.263 0.000 0.773 102 S HN 0.312 nan 8.310 nan 0.000 0.507 103 M N 1.529 121.272 119.600 0.238 0.000 2.700 103 M HA 0.256 4.736 4.480 -0.000 0.000 0.249 103 M C 2.194 178.625 176.300 0.219 0.000 1.082 103 M CA 0.565 55.964 55.300 0.166 0.000 1.077 103 M CB -1.776 30.912 32.600 0.148 0.000 1.477 103 M HN 0.586 nan 8.290 nan 0.000 0.529 104 A N 0.299 123.294 122.820 0.292 0.000 2.014 104 A HA -0.060 4.260 4.320 -0.000 0.000 0.218 104 A C 2.243 179.985 177.584 0.263 0.000 1.163 104 A CA 0.786 53.019 52.037 0.326 0.000 0.652 104 A CB -0.542 18.711 19.000 0.421 0.000 0.808 104 A HN 0.420 nan 8.150 nan 0.000 0.449 105 I N -0.344 120.358 120.570 0.220 0.000 2.127 105 I HA -0.263 3.907 4.170 -0.000 0.000 0.241 105 I C 2.698 178.971 176.117 0.260 0.000 1.075 105 I CA 1.460 62.875 61.300 0.192 0.000 1.334 105 I CB -0.580 37.509 38.000 0.148 0.000 1.040 105 I HN 0.421 nan 8.210 nan 0.000 0.405 106 G N -0.715 108.266 108.800 0.302 0.000 2.404 106 G HA2 -0.276 3.684 3.960 -0.000 0.000 0.215 106 G HA3 -0.276 3.684 3.960 -0.000 0.000 0.215 106 G C 1.755 176.795 174.900 0.232 0.000 1.174 106 G CA 0.940 46.243 45.100 0.338 0.000 0.780 106 G HN 0.400 nan 8.290 nan 0.000 0.537 107 S N 0.499 116.318 115.700 0.199 0.000 2.351 107 S HA -0.104 4.366 4.470 -0.000 0.000 0.220 107 S C 2.423 177.104 174.600 0.134 0.000 1.035 107 S CA 1.367 59.681 58.200 0.190 0.000 1.031 107 S CB -0.355 63.000 63.200 0.258 0.000 0.928 107 S HN 0.339 nan 8.310 nan 0.000 0.433 108 I N 1.135 121.729 120.570 0.041 0.000 2.454 108 I HA -0.112 4.057 4.170 -0.000 0.000 0.254 108 I C 2.533 178.668 176.117 0.030 0.000 1.156 108 I CA 0.859 62.080 61.300 -0.133 0.000 1.433 108 I CB -0.473 37.465 38.000 -0.104 0.000 1.082 108 I HN 0.307 nan 8.210 nan 0.000 0.432 109 S N 1.024 116.797 115.700 0.122 0.000 2.338 109 S HA -0.087 4.383 4.470 -0.000 0.000 0.218 109 S C 2.223 176.924 174.600 0.168 0.000 1.032 109 S CA 1.399 59.692 58.200 0.156 0.000 0.999 109 S CB -0.832 62.525 63.200 0.263 0.000 0.905 109 S HN 0.589 nan 8.310 nan 0.000 0.439 110 G N 0.679 109.592 108.800 0.189 0.000 2.469 110 G HA2 -0.304 3.656 3.960 -0.000 0.000 0.220 110 G HA3 -0.304 3.656 3.960 -0.000 0.000 0.220 110 G C 1.168 176.163 174.900 0.157 0.000 1.136 110 G CA 1.330 46.517 45.100 0.146 0.000 0.759 110 G HN 0.668 nan 8.290 nan 0.000 0.562 111 H N 0.501 119.599 119.070 0.047 0.000 2.299 111 H HA 0.039 4.594 4.556 -0.000 0.000 0.302 111 H C 2.915 178.271 175.328 0.046 0.000 1.078 111 H CA 0.913 56.990 56.048 0.049 0.000 1.323 111 H CB 0.046 29.853 29.762 0.073 0.000 1.381 111 H HN 0.337 nan 8.280 nan 0.000 0.498 112 A N 1.385 124.231 122.820 0.043 0.000 1.948 112 A HA -0.253 4.067 4.320 -0.000 0.000 0.220 112 A C 2.405 180.003 177.584 0.025 0.000 1.177 112 A CA 1.728 53.753 52.037 -0.020 0.000 0.636 112 A CB -0.573 18.424 19.000 -0.005 0.000 0.815 112 A HN 0.485 nan 8.150 nan 0.000 0.449 113 R N -0.855 119.676 120.500 0.052 0.000 2.103 113 R HA -0.135 4.205 4.340 -0.000 0.000 0.234 113 R C 2.015 178.327 176.300 0.020 0.000 1.132 113 R CA 1.811 57.937 56.100 0.044 0.000 0.925 113 R CB -0.872 29.462 30.300 0.056 0.000 0.842 113 R HN 0.370 nan 8.270 nan 0.000 0.430 114 V N 0.272 120.178 119.914 -0.015 0.000 2.490 114 V HA -0.165 3.955 4.120 -0.000 0.000 0.250 114 V C 0.436 176.441 176.094 -0.149 0.000 1.061 114 V CA 1.414 63.641 62.300 -0.122 0.000 1.064 114 V CB -0.561 31.125 31.823 -0.229 0.000 0.670 114 V HN 0.343 nan 8.190 nan 0.000 0.461 115 H N -0.185 118.912 119.070 0.044 0.000 2.716 115 H HA 0.271 4.827 4.556 -0.000 0.000 0.260 115 H C -2.002 173.288 175.328 -0.064 0.000 1.280 115 H CA -2.341 53.700 56.048 -0.011 0.000 1.506 115 H CB 1.073 30.817 29.762 -0.029 0.000 1.514 115 H HN 0.195 nan 8.280 nan 0.000 0.502 116 P HA -0.041 nan 4.420 nan 0.000 0.242 116 P C 0.453 177.759 177.300 0.009 0.000 1.197 116 P CA 0.637 63.754 63.100 0.028 0.000 0.765 116 P CB 0.484 32.202 31.700 0.030 0.000 0.936 117 D N -0.500 119.906 120.400 0.010 0.000 2.395 117 D HA 0.039 4.679 4.640 -0.000 0.000 0.213 117 D C 0.844 177.126 176.300 -0.029 0.000 1.110 117 D CA -0.323 53.669 54.000 -0.014 0.000 0.835 117 D CB -0.578 40.211 40.800 -0.018 0.000 0.965 117 D HN 0.098 nan 8.370 nan 0.000 0.505 118 L N 1.019 122.215 121.223 -0.045 0.000 2.473 118 L HA 0.375 4.715 4.340 -0.000 0.000 0.268 118 L C 0.312 177.181 176.870 -0.001 0.000 1.215 118 L CA -1.509 53.302 54.840 -0.049 0.000 0.823 118 L CB 0.176 42.135 42.059 -0.167 0.000 1.099 118 L HN 0.184 nan 8.230 nan 0.000 0.483 119 C N -0.037 119.295 119.300 0.053 0.000 2.595 119 C HA 0.935 5.395 4.460 -0.000 0.000 0.338 119 C C -0.025 175.058 174.990 0.154 0.000 1.219 119 C CA -0.965 58.106 59.018 0.088 0.000 1.811 119 C CB 1.137 28.936 27.740 0.100 0.000 2.313 119 C HN 0.772 nan 8.230 nan 0.000 0.499 120 V N 2.258 122.268 119.914 0.161 0.000 2.487 120 V HA 0.444 4.564 4.120 -0.000 0.000 0.298 120 V C -0.217 176.005 176.094 0.214 0.000 1.028 120 V CA -0.242 62.198 62.300 0.234 0.000 0.860 120 V CB 1.445 33.416 31.823 0.247 0.000 0.991 120 V HN 0.818 nan 8.190 nan 0.000 0.427 121 I N 4.771 125.484 120.570 0.239 0.000 2.307 121 I HA 0.275 4.445 4.170 -0.000 0.000 0.289 121 I C -0.654 175.610 176.117 0.245 0.000 1.021 121 I CA -0.200 61.221 61.300 0.201 0.000 1.224 121 I CB 0.973 39.071 38.000 0.165 0.000 1.376 121 I HN 0.660 nan 8.210 nan 0.000 0.470 122 W N 8.493 129.799 121.300 0.010 0.000 2.309 122 W HA 0.400 5.059 4.660 -0.001 0.000 0.332 122 W C -1.278 175.286 176.519 0.075 0.000 0.962 122 W CA -0.563 56.811 57.345 0.049 0.000 1.497 122 W CB 1.288 30.716 29.460 -0.054 0.000 1.308 122 W HN 0.094 nan 8.180 nan 0.000 0.384 123 V N 6.860 126.721 119.914 -0.088 0.000 2.387 123 V HA 0.145 4.265 4.120 -0.000 0.000 0.260 123 V C 0.070 175.962 176.094 -0.336 0.000 1.054 123 V CA 0.590 62.717 62.300 -0.288 0.000 0.967 123 V CB 0.682 32.015 31.823 -0.818 0.000 1.036 123 V HN 0.426 nan 8.190 nan 0.000 0.481 124 D N 3.540 123.942 120.400 0.004 0.000 2.653 124 D HA 0.506 5.146 4.640 -0.000 0.000 0.258 124 D C 0.349 176.690 176.300 0.069 0.000 1.252 124 D CA -0.007 54.047 54.000 0.091 0.000 0.777 124 D CB 2.497 43.562 40.800 0.441 0.000 1.339 124 D HN 0.345 nan 8.370 nan 0.000 0.422 125 A N 1.009 123.808 122.820 -0.035 0.000 2.132 125 A HA 0.174 4.493 4.320 -0.000 0.000 0.213 125 A C 0.225 177.563 177.584 -0.409 0.000 1.154 125 A CA 0.881 52.769 52.037 -0.247 0.000 0.753 125 A CB -0.296 18.477 19.000 -0.378 0.000 0.826 125 A HN 0.550 nan 8.150 nan 0.000 0.469 126 H N -2.381 116.726 119.070 0.063 0.000 2.670 126 H HA 0.432 4.988 4.556 0.000 0.000 0.361 126 H C 1.306 176.610 175.328 -0.040 0.000 1.169 126 H CA 0.090 56.138 56.048 0.001 0.000 1.198 126 H CB 1.318 31.096 29.762 0.026 0.000 1.700 126 H HN 0.114 nan 8.280 nan 0.000 0.542 127 T N -2.508 111.978 114.554 -0.113 0.000 2.978 127 T HA -0.035 4.315 4.350 -0.000 0.000 0.262 127 T C 0.044 174.649 174.700 -0.159 0.000 1.063 127 T CA 0.485 62.329 62.100 -0.426 0.000 1.140 127 T CB -0.145 68.387 68.868 -0.560 0.000 0.886 127 T HN 0.707 nan 8.240 nan 0.000 0.470 128 D N 0.401 120.773 120.400 -0.047 0.000 2.699 128 D HA -0.138 4.502 4.640 -0.000 0.000 0.239 128 D C -0.067 176.153 176.300 -0.133 0.000 1.136 128 D CA 0.361 54.332 54.000 -0.047 0.000 0.668 128 D CB -1.720 39.109 40.800 0.049 0.000 1.060 128 D HN 0.580 nan 8.370 nan 0.000 0.429 129 I N -0.699 119.793 120.570 -0.129 0.000 3.658 129 I HA 0.022 4.192 4.170 -0.000 0.000 0.328 129 I C -0.031 176.006 176.117 -0.133 0.000 1.567 129 I CA -0.275 60.940 61.300 -0.142 0.000 1.078 129 I CB 0.143 38.059 38.000 -0.139 0.000 1.267 129 I HN -0.119 nan 8.210 nan 0.000 0.495 130 N N 2.056 120.694 118.700 -0.103 0.000 2.520 130 N HA 0.152 4.892 4.740 -0.000 0.000 0.273 130 N C 0.071 175.476 175.510 -0.174 0.000 1.155 130 N CA 0.311 53.300 53.050 -0.101 0.000 0.967 130 N CB 1.308 39.765 38.487 -0.049 0.000 1.092 130 N HN 0.253 nan 8.380 nan 0.000 0.457 131 T N -0.724 113.680 114.554 -0.251 0.000 2.934 131 T HA 0.343 4.692 4.350 -0.000 0.000 0.283 131 T C -1.886 172.647 174.700 -0.278 0.000 1.005 131 T CA -1.829 59.970 62.100 -0.502 0.000 1.041 131 T CB 1.783 70.299 68.868 -0.588 0.000 1.042 131 T HN 0.131 nan 8.240 nan 0.000 0.505 132 P HA -0.012 nan 4.420 nan 0.000 0.223 132 P C 1.061 178.374 177.300 0.022 0.000 1.140 132 P CA 0.905 64.015 63.100 0.018 0.000 0.783 132 P CB -0.041 31.789 31.700 0.217 0.000 0.759 133 L N -2.221 118.986 121.223 -0.026 0.000 2.463 133 L HA 0.058 4.398 4.340 -0.000 0.000 0.219 133 L C 1.849 178.702 176.870 -0.028 0.000 1.088 133 L CA 1.411 56.246 54.840 -0.009 0.000 0.849 133 L CB -0.631 41.439 42.059 0.017 0.000 1.012 133 L HN 0.088 nan 8.230 nan 0.000 0.468 134 T N -4.866 109.659 114.554 -0.049 0.000 3.023 134 T HA 0.059 4.409 4.350 -0.000 0.000 0.253 134 T C 0.953 175.637 174.700 -0.028 0.000 1.038 134 T CA 0.051 62.129 62.100 -0.038 0.000 0.962 134 T CB -0.400 68.445 68.868 -0.039 0.000 1.018 134 T HN 0.203 nan 8.240 nan 0.000 0.521 135 T N 0.520 115.061 114.554 -0.023 0.000 2.856 135 T HA 0.353 4.703 4.350 -0.000 0.000 0.306 135 T C 0.811 175.510 174.700 -0.001 0.000 1.062 135 T CA -0.412 61.685 62.100 -0.004 0.000 1.083 135 T CB 1.103 69.980 68.868 0.015 0.000 0.984 135 T HN 0.088 nan 8.240 nan 0.000 0.542 136 S N -0.098 115.605 115.700 0.004 0.000 2.603 136 S HA 0.157 4.627 4.470 -0.000 0.000 0.232 136 S C 1.730 176.334 174.600 0.006 0.000 1.016 136 S CA -0.049 58.152 58.200 0.002 0.000 0.976 136 S CB 0.276 63.477 63.200 0.001 0.000 0.921 136 S HN 0.911 nan 8.310 nan 0.000 0.516 137 S N -0.048 115.660 115.700 0.013 0.000 2.593 137 S HA 0.481 4.951 4.470 -0.000 0.000 0.235 137 S C 1.619 176.230 174.600 0.018 0.000 1.059 137 S CA 0.639 58.846 58.200 0.013 0.000 0.953 137 S CB 0.224 63.432 63.200 0.015 0.000 0.897 137 S HN 0.710 nan 8.310 nan 0.000 0.507 138 G N 1.992 110.810 108.800 0.030 0.000 2.267 138 G HA2 -0.305 3.655 3.960 -0.000 0.000 0.257 138 G HA3 -0.305 3.655 3.960 -0.000 0.000 0.257 138 G C -0.156 174.776 174.900 0.054 0.000 0.998 138 G CA 0.140 45.270 45.100 0.050 0.000 0.620 138 G HN 0.641 nan 8.290 nan 0.000 0.529 139 N N 0.775 119.491 118.700 0.026 0.000 2.411 139 N HA 0.394 5.134 4.740 -0.000 0.000 0.265 139 N C 1.555 177.107 175.510 0.071 0.000 1.266 139 N CA 0.028 53.072 53.050 -0.010 0.000 0.889 139 N CB 0.713 39.122 38.487 -0.130 0.000 1.069 139 N HN 0.285 nan 8.380 nan 0.000 0.476 140 L N 1.735 123.004 121.223 0.077 0.000 2.275 140 L HA -0.164 4.176 4.340 -0.000 0.000 0.215 140 L C 1.998 178.966 176.870 0.164 0.000 1.119 140 L CA 0.902 55.796 54.840 0.090 0.000 0.790 140 L CB -0.524 41.579 42.059 0.074 0.000 0.919 140 L HN 0.803 nan 8.230 nan 0.000 0.443 141 H N -1.876 117.233 119.070 0.065 0.000 2.568 141 H HA -0.012 4.544 4.556 -0.000 0.000 0.281 141 H C 1.461 176.836 175.328 0.079 0.000 1.028 141 H CA 0.436 56.543 56.048 0.099 0.000 1.199 141 H CB -0.017 29.815 29.762 0.117 0.000 1.352 141 H HN 0.242 nan 8.280 nan 0.000 0.605 142 G N 0.075 109.035 108.800 0.267 0.000 3.774 142 G HA2 0.115 4.074 3.960 -0.000 0.000 0.287 142 G HA3 0.115 4.074 3.960 -0.000 0.000 0.287 142 G C 0.453 175.374 174.900 0.036 0.000 1.030 142 G CA -0.328 44.818 45.100 0.075 0.000 0.824 142 G HN 0.482 nan 8.290 nan 0.000 0.518 143 Q N -0.740 119.083 119.800 0.038 0.000 2.081 143 Q HA 0.083 4.423 4.340 -0.000 0.000 0.220 143 Q C -1.489 174.531 176.000 0.034 0.000 0.775 143 Q CA -0.763 55.055 55.803 0.026 0.000 0.983 143 Q CB 1.025 29.820 28.738 0.096 0.000 1.188 143 Q HN 0.175 nan 8.270 nan 0.000 0.458 144 P HA -0.250 nan 4.420 nan 0.000 0.216 144 P C 1.500 178.807 177.300 0.012 0.000 1.167 144 P CA 1.466 64.567 63.100 0.001 0.000 0.914 144 P CB 0.064 31.827 31.700 0.105 0.000 0.793 145 V N -0.333 119.486 119.914 -0.159 0.000 2.453 145 V HA -0.309 3.810 4.120 -0.000 0.000 0.252 145 V C 2.424 178.470 176.094 -0.079 0.000 1.068 145 V CA 2.176 64.341 62.300 -0.224 0.000 1.070 145 V CB -1.847 29.727 31.823 -0.415 0.000 0.664 145 V HN 0.147 nan 8.190 nan 0.000 0.461 146 A N -0.398 122.401 122.820 -0.035 0.000 1.933 146 A HA -0.173 4.147 4.320 -0.000 0.000 0.218 146 A C 1.961 179.552 177.584 0.011 0.000 1.175 146 A CA 1.865 53.837 52.037 -0.108 0.000 0.628 146 A CB -0.612 18.205 19.000 -0.305 0.000 0.814 146 A HN 0.491 nan 8.150 nan 0.000 0.444 147 F N -0.181 119.729 119.950 -0.066 0.000 2.293 147 F HA 0.080 4.606 4.527 -0.000 0.000 0.297 147 F C 1.961 177.763 175.800 0.004 0.000 1.089 147 F CA 0.678 58.707 58.000 0.049 0.000 1.377 147 F CB -0.377 38.607 39.000 -0.028 0.000 1.051 147 F HN 0.081 nan 8.300 nan 0.000 0.511 148 L N -0.821 120.501 121.223 0.165 0.000 2.270 148 L HA 0.033 4.373 4.340 -0.000 0.000 0.210 148 L C 0.856 177.737 176.870 0.020 0.000 1.104 148 L CA 0.185 55.065 54.840 0.068 0.000 0.804 148 L CB -0.402 41.688 42.059 0.051 0.000 0.937 148 L HN -0.028 nan 8.230 nan 0.000 0.450 149 L N 0.629 121.854 121.223 0.004 0.000 2.426 149 L HA 0.014 4.354 4.340 -0.000 0.000 0.271 149 L C 1.383 178.249 176.870 -0.006 0.000 1.169 149 L CA 0.204 55.033 54.840 -0.019 0.000 0.836 149 L CB 1.102 43.134 42.059 -0.045 0.000 1.112 149 L HN 0.089 nan 8.230 nan 0.000 0.465 150 K N 1.368 121.758 120.400 -0.017 0.000 2.044 150 K HA -0.109 4.211 4.320 -0.000 0.000 0.204 150 K C 1.590 178.179 176.600 -0.018 0.000 1.049 150 K CA 0.968 57.243 56.287 -0.019 0.000 0.945 150 K CB 0.175 32.662 32.500 -0.022 0.000 0.724 150 K HN 0.499 nan 8.250 nan 0.000 0.440 151 E N 0.876 121.063 120.200 -0.023 0.000 2.209 151 E HA -0.146 4.204 4.350 -0.000 0.000 0.196 151 E C 1.014 177.607 176.600 -0.011 0.000 0.993 151 E CA 0.781 57.166 56.400 -0.025 0.000 0.819 151 E CB -0.045 29.632 29.700 -0.038 0.000 0.745 151 E HN 0.044 nan 8.360 nan 0.000 0.477 152 L N 0.604 121.830 121.223 0.006 0.000 2.672 152 L HA 0.102 4.442 4.340 -0.000 0.000 0.236 152 L C 0.276 177.229 176.870 0.139 0.000 1.186 152 L CA 0.083 54.960 54.840 0.062 0.000 0.977 152 L CB -0.470 41.606 42.059 0.030 0.000 1.203 152 L HN -0.171 nan 8.230 nan 0.000 0.448 153 K N 0.514 120.931 120.400 0.028 0.000 2.368 153 K HA 0.412 4.732 4.320 -0.000 0.000 0.282 153 K C 1.189 177.730 176.600 -0.099 0.000 1.035 153 K CA 0.626 56.880 56.287 -0.055 0.000 0.973 153 K CB 0.288 32.749 32.500 -0.065 0.000 0.957 153 K HN 0.199 nan 8.250 nan 0.000 0.474 154 G N 4.166 112.816 108.800 -0.249 0.000 2.341 154 G HA2 -0.267 3.692 3.960 -0.000 0.000 0.292 154 G HA3 -0.267 3.692 3.960 -0.000 0.000 0.292 154 G C 0.329 175.165 174.900 -0.106 0.000 1.021 154 G CA 0.527 45.487 45.100 -0.233 0.000 0.905 154 G HN 0.600 nan 8.290 nan 0.000 0.508 155 K N -1.048 119.358 120.400 0.009 0.000 2.358 155 K HA 0.316 4.636 4.320 -0.000 0.000 0.200 155 K C 0.395 177.146 176.600 0.253 0.000 1.030 155 K CA 0.448 56.817 56.287 0.138 0.000 1.097 155 K CB 0.316 32.919 32.500 0.170 0.000 0.862 155 K HN 0.761 nan 8.250 nan 0.000 0.534 156 F N 0.079 119.975 119.950 -0.090 0.000 2.641 156 F HA 0.543 5.070 4.527 0.000 0.000 0.308 156 F C -2.892 172.874 175.800 -0.056 0.000 1.105 156 F CA -3.274 54.680 58.000 -0.077 0.000 0.964 156 F CB 0.148 39.075 39.000 -0.122 0.000 1.294 156 F HN -0.241 nan 8.300 nan 0.000 0.442 157 P HA 0.058 nan 4.420 nan 0.000 0.268 157 P C -0.744 176.541 177.300 -0.027 0.000 1.208 157 P CA 0.031 63.178 63.100 0.077 0.000 0.777 157 P CB 0.799 32.661 31.700 0.269 0.000 0.875 158 D N 0.604 120.943 120.400 -0.102 0.000 2.382 158 D HA 0.162 4.802 4.640 -0.000 0.000 0.245 158 D C 0.150 176.245 176.300 -0.341 0.000 1.120 158 D CA 0.075 53.945 54.000 -0.216 0.000 0.890 158 D CB 0.879 41.583 40.800 -0.160 0.000 1.201 158 D HN 0.028 nan 8.370 nan 0.000 0.433 159 V N 3.090 122.808 119.914 -0.326 0.000 2.630 159 V HA 0.246 4.366 4.120 -0.000 0.000 0.305 159 V C -2.142 173.853 176.094 -0.166 0.000 1.046 159 V CA -1.843 60.148 62.300 -0.516 0.000 0.934 159 V CB 1.642 33.423 31.823 -0.070 0.000 1.003 159 V HN 0.371 nan 8.190 nan 0.000 0.451 160 P HA 0.255 nan 4.420 nan 0.000 0.263 160 P C 0.802 178.160 177.300 0.097 0.000 1.276 160 P CA 1.227 64.310 63.100 -0.027 0.000 0.986 160 P CB 0.077 31.771 31.700 -0.010 0.000 1.105 161 G N 1.654 110.507 108.800 0.088 0.000 2.255 161 G HA2 -0.253 3.707 3.960 -0.000 0.000 0.196 161 G HA3 -0.253 3.707 3.960 -0.000 0.000 0.196 161 G C 0.483 175.386 174.900 0.004 0.000 0.998 161 G CA -0.516 44.589 45.100 0.009 0.000 0.656 161 G HN 0.384 nan 8.290 nan 0.000 0.490 162 F N 2.623 122.668 119.950 0.159 0.000 2.664 162 F HA 0.235 4.762 4.527 -0.000 0.000 0.303 162 F C 2.426 178.095 175.800 -0.219 0.000 1.092 162 F CA 0.895 58.893 58.000 -0.003 0.000 1.305 162 F CB 0.522 39.619 39.000 0.162 0.000 1.054 162 F HN 0.254 nan 8.300 nan 0.000 0.565 163 S N 1.296 117.051 115.700 0.091 0.000 2.372 163 S HA -0.285 4.184 4.470 -0.000 0.000 0.227 163 S C 1.967 176.560 174.600 -0.012 0.000 1.044 163 S CA 1.604 59.825 58.200 0.034 0.000 1.050 163 S CB -1.347 61.903 63.200 0.084 0.000 0.901 163 S HN 0.699 nan 8.310 nan 0.000 0.447 164 W N 2.455 123.776 121.300 0.035 0.000 2.480 164 W HA 0.199 4.859 4.660 -0.000 0.000 0.257 164 W C -0.081 176.473 176.519 0.058 0.000 1.235 164 W CA -0.027 57.334 57.345 0.027 0.000 1.218 164 W CB -1.369 28.089 29.460 -0.003 0.000 1.131 164 W HN 0.057 nan 8.180 nan 0.000 0.606 165 V N 2.681 122.117 119.914 -0.796 0.000 2.732 165 V HA 0.293 4.413 4.120 -0.000 0.000 0.297 165 V C 0.292 176.238 176.094 -0.248 0.000 1.060 165 V CA 0.168 62.056 62.300 -0.687 0.000 1.038 165 V CB 1.278 32.699 31.823 -0.670 0.000 1.003 165 V HN -0.047 nan 8.190 nan 0.000 0.481 166 T N 5.140 119.603 114.554 -0.151 0.000 2.890 166 T HA 0.347 4.697 4.350 -0.000 0.000 0.295 166 T C -2.713 171.958 174.700 -0.048 0.000 0.993 166 T CA -1.124 60.932 62.100 -0.072 0.000 0.979 166 T CB 1.606 70.459 68.868 -0.026 0.000 0.967 166 T HN 0.422 nan 8.240 nan 0.000 0.441 167 P HA 0.067 nan 4.420 nan 0.000 0.257 167 P C 0.922 178.213 177.300 -0.016 0.000 1.227 167 P CA -0.156 62.931 63.100 -0.021 0.000 0.981 167 P CB -0.497 31.186 31.700 -0.027 0.000 1.044 168 C N 3.482 122.778 119.300 -0.008 0.000 2.504 168 C HA 0.187 4.647 4.460 -0.000 0.000 0.279 168 C C 1.205 176.189 174.990 -0.010 0.000 1.358 168 C CA -0.230 58.785 59.018 -0.006 0.000 1.747 168 C CB -0.913 26.828 27.740 0.003 0.000 2.037 168 C HN 0.418 nan 8.230 nan 0.000 0.503 169 I N 1.554 122.117 120.570 -0.011 0.000 2.693 169 I HA 0.658 4.828 4.170 -0.000 0.000 0.303 169 I C -0.153 175.952 176.117 -0.020 0.000 1.025 169 I CA -0.479 60.812 61.300 -0.015 0.000 1.086 169 I CB 1.418 39.410 38.000 -0.013 0.000 1.268 169 I HN 0.304 nan 8.210 nan 0.000 0.440 170 S N 3.201 118.890 115.700 -0.019 0.000 2.745 170 S HA 0.714 5.184 4.470 -0.000 0.000 0.292 170 S C 0.954 175.540 174.600 -0.023 0.000 1.133 170 S CA -0.164 58.023 58.200 -0.022 0.000 0.998 170 S CB 1.511 64.699 63.200 -0.019 0.000 1.087 170 S HN 1.052 nan 8.310 nan 0.000 0.551 171 A N 0.025 122.831 122.820 -0.025 0.000 2.239 171 A HA 0.132 4.452 4.320 -0.000 0.000 0.209 171 A C 1.469 179.070 177.584 0.029 0.000 1.171 171 A CA 0.582 52.607 52.037 -0.020 0.000 0.768 171 A CB -0.463 18.517 19.000 -0.032 0.000 0.790 171 A HN 0.587 nan 8.150 nan 0.000 0.478 172 K N 0.214 120.633 120.400 0.032 0.000 2.397 172 K HA 0.103 4.423 4.320 -0.000 0.000 0.202 172 K C -0.400 176.227 176.600 0.044 0.000 1.022 172 K CA 0.218 56.544 56.287 0.065 0.000 1.141 172 K CB 0.414 32.914 32.500 0.000 0.000 0.857 172 K HN 0.452 nan 8.250 nan 0.000 0.514 173 D N -0.067 120.362 120.400 0.048 0.000 2.500 173 D HA 0.120 4.760 4.640 -0.000 0.000 0.217 173 D C 0.228 176.574 176.300 0.077 0.000 1.159 173 D CA -0.083 53.945 54.000 0.047 0.000 0.828 173 D CB 1.453 42.261 40.800 0.014 0.000 1.039 173 D HN 0.127 nan 8.370 nan 0.000 0.512 174 I N 1.122 121.729 120.570 0.062 0.000 2.603 174 I HA 0.378 4.548 4.170 -0.000 0.000 0.300 174 I C -1.416 174.693 176.117 -0.014 0.000 1.017 174 I CA -0.737 60.554 61.300 -0.015 0.000 1.098 174 I CB 2.113 40.008 38.000 -0.175 0.000 1.279 174 I HN -0.402 nan 8.210 nan 0.000 0.437 175 V N 6.698 126.586 119.914 -0.043 0.000 2.733 175 V HA 0.385 4.505 4.120 -0.000 0.000 0.306 175 V C -1.303 174.794 176.094 0.005 0.000 1.084 175 V CA -0.576 61.718 62.300 -0.010 0.000 0.905 175 V CB 1.857 33.747 31.823 0.112 0.000 1.010 175 V HN 0.522 nan 8.190 nan 0.000 0.424 176 Y N 4.311 124.704 120.300 0.156 0.000 2.361 176 Y HA 0.746 5.296 4.550 0.000 0.000 0.332 176 Y C 0.199 176.250 175.900 0.252 0.000 1.101 176 Y CA -1.000 57.226 58.100 0.211 0.000 1.137 176 Y CB 1.698 40.256 38.460 0.163 0.000 1.207 176 Y HN 0.416 nan 8.280 nan 0.000 0.463 177 I N 1.839 122.652 120.570 0.405 0.000 2.563 177 I HA 0.444 4.614 4.170 -0.000 0.000 0.285 177 I C 0.326 176.537 176.117 0.156 0.000 1.123 177 I CA -0.321 61.142 61.300 0.270 0.000 1.059 177 I CB 1.869 39.958 38.000 0.149 0.000 1.229 177 I HN 0.806 nan 8.210 nan 0.000 0.442 178 G N 5.106 113.989 108.800 0.137 0.000 2.296 178 G HA2 -0.142 3.817 3.960 -0.000 0.000 0.188 178 G HA3 -0.142 3.817 3.960 -0.000 0.000 0.188 178 G C 0.152 175.072 174.900 0.034 0.000 1.000 178 G CA -0.782 44.352 45.100 0.058 0.000 0.672 178 G HN 0.422 nan 8.290 nan 0.000 0.483 179 L N 1.012 122.268 121.223 0.055 0.000 2.615 179 L HA 0.271 4.611 4.340 -0.000 0.000 0.284 179 L C 1.749 178.605 176.870 -0.024 0.000 1.237 179 L CA 1.487 56.310 54.840 -0.028 0.000 0.905 179 L CB 0.301 42.327 42.059 -0.056 0.000 1.149 179 L HN 0.641 nan 8.230 nan 0.000 0.499 180 R N 0.294 120.744 120.500 -0.083 0.000 2.435 180 R HA 0.145 4.485 4.340 -0.000 0.000 0.276 180 R C -0.621 175.633 176.300 -0.078 0.000 0.866 180 R CA -0.391 55.674 56.100 -0.060 0.000 1.085 180 R CB 0.249 30.521 30.300 -0.047 0.000 1.751 180 R HN 0.524 nan 8.270 nan 0.000 0.463 181 D N 1.525 121.853 120.400 -0.119 0.000 2.364 181 D HA 0.264 4.904 4.640 -0.000 0.000 0.251 181 D C -1.372 174.920 176.300 -0.012 0.000 1.282 181 D CA -0.371 53.593 54.000 -0.060 0.000 0.927 181 D CB 1.761 42.527 40.800 -0.055 0.000 1.267 181 D HN 0.064 nan 8.370 nan 0.000 0.531 182 V N 2.579 122.473 119.914 -0.034 0.000 2.459 182 V HA 0.410 4.530 4.120 -0.000 0.000 0.295 182 V C 0.398 176.482 176.094 -0.016 0.000 1.029 182 V CA -0.973 61.305 62.300 -0.036 0.000 0.874 182 V CB 1.740 33.516 31.823 -0.080 0.000 0.985 182 V HN 0.374 nan 8.190 nan 0.000 0.438 183 D N 5.092 125.492 120.400 0.001 0.000 2.361 183 D HA 0.179 4.819 4.640 -0.000 0.000 0.239 183 D C -1.439 174.870 176.300 0.015 0.000 1.200 183 D CA -1.438 52.565 54.000 0.005 0.000 0.915 183 D CB 1.071 41.874 40.800 0.005 0.000 1.170 183 D HN 0.246 nan 8.370 nan 0.000 0.444 184 P HA -0.095 nan 4.420 nan 0.000 0.213 184 P C 1.351 178.700 177.300 0.082 0.000 1.170 184 P CA 1.672 64.790 63.100 0.030 0.000 0.898 184 P CB 0.094 31.793 31.700 -0.001 0.000 0.787 185 G N -0.044 108.785 108.800 0.049 0.000 2.446 185 G HA2 -0.286 3.674 3.960 -0.000 0.000 0.217 185 G HA3 -0.286 3.674 3.960 -0.000 0.000 0.217 185 G C 1.464 176.419 174.900 0.091 0.000 1.168 185 G CA 0.863 46.010 45.100 0.079 0.000 0.771 185 G HN 0.284 nan 8.290 nan 0.000 0.551 186 E N -0.618 119.596 120.200 0.023 0.000 2.097 186 E HA -0.211 4.138 4.350 -0.000 0.000 0.196 186 E C 2.172 178.740 176.600 -0.052 0.000 1.000 186 E CA 0.973 57.349 56.400 -0.039 0.000 0.804 186 E CB -0.298 29.362 29.700 -0.068 0.000 0.740 186 E HN 0.612 nan 8.360 nan 0.000 0.454 187 H N -0.462 118.554 119.070 -0.089 0.000 2.389 187 H HA -0.167 4.389 4.556 0.000 0.000 0.299 187 H C 2.044 177.334 175.328 -0.064 0.000 1.081 187 H CA 1.474 57.452 56.048 -0.118 0.000 1.345 187 H CB -0.010 29.705 29.762 -0.078 0.000 1.393 187 H HN 0.219 nan 8.280 nan 0.000 0.520 188 Y N 1.623 121.872 120.300 -0.084 0.000 2.070 188 Y HA -0.223 4.327 4.550 -0.000 0.000 0.280 188 Y C 2.625 178.429 175.900 -0.160 0.000 1.148 188 Y CA 1.862 59.896 58.100 -0.111 0.000 1.125 188 Y CB -0.785 37.649 38.460 -0.044 0.000 0.975 188 Y HN 0.124 nan 8.280 nan 0.000 0.492 189 I N 0.739 121.146 120.570 -0.271 0.000 2.151 189 I HA -0.331 3.839 4.170 -0.000 0.000 0.243 189 I C 2.473 178.398 176.117 -0.321 0.000 1.080 189 I CA 2.226 63.330 61.300 -0.327 0.000 1.339 189 I CB -0.734 37.168 38.000 -0.162 0.000 1.039 189 I HN 0.435 nan 8.210 nan 0.000 0.409 190 I N -1.658 118.726 120.570 -0.309 0.000 2.676 190 I HA -0.128 4.042 4.170 -0.000 0.000 0.259 190 I C 2.145 178.067 176.117 -0.325 0.000 1.194 190 I CA 1.253 62.371 61.300 -0.304 0.000 1.473 190 I CB -0.305 37.457 38.000 -0.396 0.000 1.096 190 I HN 0.043 nan 8.210 nan 0.000 0.443 191 K N 0.995 121.147 120.400 -0.413 0.000 2.242 191 K HA 0.123 4.442 4.320 -0.000 0.000 0.200 191 K C 2.042 178.479 176.600 -0.272 0.000 1.050 191 K CA 1.103 57.190 56.287 -0.334 0.000 0.981 191 K CB -0.367 31.888 32.500 -0.410 0.000 0.795 191 K HN 0.310 nan 8.250 nan 0.000 0.477 192 T N 1.891 116.212 114.554 -0.388 0.000 2.701 192 T HA -0.053 4.297 4.350 -0.000 0.000 0.263 192 T C 1.334 175.899 174.700 -0.225 0.000 1.040 192 T CA 0.915 62.792 62.100 -0.372 0.000 1.147 192 T CB -0.034 68.459 68.868 -0.624 0.000 0.865 192 T HN -0.047 nan 8.240 nan 0.000 0.426 193 L N 1.137 122.235 121.223 -0.208 0.000 2.660 193 L HA 0.348 4.688 4.340 -0.000 0.000 0.238 193 L C 1.657 178.478 176.870 -0.082 0.000 1.161 193 L CA 0.139 54.903 54.840 -0.127 0.000 0.937 193 L CB -1.208 40.780 42.059 -0.118 0.000 1.122 193 L HN 0.393 nan 8.230 nan 0.000 0.435 194 G N 0.506 109.256 108.800 -0.083 0.000 2.422 194 G HA2 -0.314 3.646 3.960 -0.000 0.000 0.301 194 G HA3 -0.314 3.646 3.960 -0.000 0.000 0.301 194 G C 0.537 175.439 174.900 0.002 0.000 0.981 194 G CA 0.153 45.233 45.100 -0.034 0.000 0.994 194 G HN 0.385 nan 8.290 nan 0.000 0.514 195 I N -0.634 119.931 120.570 -0.008 0.000 2.634 195 I HA 0.203 4.373 4.170 -0.000 0.000 0.284 195 I C 0.795 176.962 176.117 0.083 0.000 1.124 195 I CA -0.401 60.917 61.300 0.030 0.000 1.417 195 I CB 0.979 38.988 38.000 0.016 0.000 1.396 195 I HN 0.070 nan 8.210 nan 0.000 0.571 196 K N 6.644 127.033 120.400 -0.017 0.000 2.234 196 K HA 0.375 4.695 4.320 -0.000 0.000 0.282 196 K C -1.180 175.359 176.600 -0.102 0.000 1.039 196 K CA -0.065 56.064 56.287 -0.264 0.000 0.928 196 K CB 0.576 32.556 32.500 -0.866 0.000 1.039 196 K HN 0.430 nan 8.250 nan 0.000 0.470 197 Y N 0.778 120.799 120.300 -0.464 0.000 2.656 197 Y HA 0.626 5.176 4.550 -0.000 0.000 0.334 197 Y C -1.774 173.757 175.900 -0.615 0.000 1.179 197 Y CA -1.796 56.123 58.100 -0.301 0.000 1.050 197 Y CB 0.862 39.323 38.460 0.001 0.000 1.308 197 Y HN 0.296 nan 8.280 nan 0.000 0.456 198 F N 1.920 121.870 119.950 -0.000 0.000 2.577 198 F HA 0.593 5.120 4.527 -0.001 0.000 0.344 198 F C 0.057 175.896 175.800 0.064 0.000 1.145 198 F CA -0.728 57.219 58.000 -0.087 0.000 0.996 198 F CB 1.970 40.928 39.000 -0.070 0.000 1.248 198 F HN 0.707 nan 8.300 nan 0.000 0.447 199 S N 2.751 118.575 115.700 0.206 0.000 2.632 199 S HA 0.282 4.752 4.470 -0.000 0.000 0.267 199 S C 1.354 176.028 174.600 0.122 0.000 1.276 199 S CA -0.856 57.459 58.200 0.192 0.000 0.998 199 S CB 1.000 64.324 63.200 0.207 0.000 0.953 199 S HN 0.541 nan 8.310 nan 0.000 0.547 200 M N 1.616 121.264 119.600 0.080 0.000 2.192 200 M HA -0.117 4.363 4.480 -0.000 0.000 0.259 200 M C 2.489 178.817 176.300 0.047 0.000 1.071 200 M CA 2.187 57.519 55.300 0.053 0.000 1.082 200 M CB -2.313 30.307 32.600 0.034 0.000 1.373 200 M HN 1.060 nan 8.290 nan 0.000 0.408 201 T N -1.361 113.223 114.554 0.051 0.000 2.777 201 T HA -0.149 4.201 4.350 -0.000 0.000 0.266 201 T C 1.669 176.393 174.700 0.040 0.000 1.040 201 T CA 1.731 63.854 62.100 0.038 0.000 1.141 201 T CB 0.007 68.896 68.868 0.036 0.000 0.868 201 T HN 0.294 nan 8.240 nan 0.000 0.444 202 E N 0.689 120.925 120.200 0.060 0.000 2.051 202 E HA -0.010 4.340 4.350 -0.000 0.000 0.192 202 E C 2.414 179.051 176.600 0.061 0.000 0.991 202 E CA 1.147 57.594 56.400 0.079 0.000 0.799 202 E CB -0.666 29.125 29.700 0.152 0.000 0.748 202 E HN 0.386 nan 8.360 nan 0.000 0.449 203 V N 1.739 121.687 119.914 0.055 0.000 2.380 203 V HA -0.291 3.829 4.120 -0.000 0.000 0.251 203 V C 1.542 177.624 176.094 -0.019 0.000 1.063 203 V CA 2.025 64.320 62.300 -0.008 0.000 1.055 203 V CB -0.483 31.340 31.823 -0.000 0.000 0.657 203 V HN 0.260 nan 8.190 nan 0.000 0.455 204 D N -0.242 120.159 120.400 0.002 0.000 2.097 204 D HA -0.154 4.486 4.640 -0.000 0.000 0.197 204 D C 2.179 178.473 176.300 -0.009 0.000 0.984 204 D CA 1.493 55.490 54.000 -0.004 0.000 0.826 204 D CB -0.190 40.614 40.800 0.007 0.000 0.973 204 D HN 0.449 nan 8.370 nan 0.000 0.460 205 K N 0.708 121.107 120.400 -0.001 0.000 2.002 205 K HA -0.096 4.224 4.320 -0.000 0.000 0.209 205 K C 2.274 178.866 176.600 -0.014 0.000 1.048 205 K CA 0.895 57.181 56.287 -0.003 0.000 0.930 205 K CB -0.175 32.329 32.500 0.007 0.000 0.714 205 K HN 0.090 nan 8.250 nan 0.000 0.438 206 L N -0.047 121.165 121.223 -0.019 0.000 2.131 206 L HA 0.094 4.434 4.340 -0.000 0.000 0.206 206 L C 0.930 177.757 176.870 -0.072 0.000 1.087 206 L CA 0.522 55.337 54.840 -0.041 0.000 0.767 206 L CB -0.421 41.608 42.059 -0.050 0.000 0.917 206 L HN 0.614 nan 8.230 nan 0.000 0.441 207 G N -0.239 108.510 108.800 -0.085 0.000 2.712 207 G HA2 -0.210 3.750 3.960 -0.000 0.000 0.686 207 G HA3 -0.210 3.750 3.960 -0.000 0.000 0.686 207 G C -0.037 174.768 174.900 -0.157 0.000 1.181 207 G CA -0.284 44.749 45.100 -0.113 0.000 0.762 207 G HN -0.022 nan 8.290 nan 0.000 0.641 208 I N 2.223 122.679 120.570 -0.190 0.000 2.315 208 I HA 0.097 4.267 4.170 -0.000 0.000 0.248 208 I C 2.625 178.625 176.117 -0.195 0.000 1.117 208 I CA 2.965 64.146 61.300 -0.198 0.000 1.404 208 I CB -0.733 37.151 38.000 -0.194 0.000 1.071 208 I HN 0.992 nan 8.210 nan 0.000 0.419 209 G N 0.168 108.790 108.800 -0.297 0.000 2.491 209 G HA2 -0.394 3.566 3.960 -0.000 0.000 0.218 209 G HA3 -0.394 3.566 3.960 -0.000 0.000 0.218 209 G C 1.749 176.627 174.900 -0.037 0.000 1.180 209 G CA 1.206 46.215 45.100 -0.152 0.000 0.774 209 G HN 0.358 nan 8.290 nan 0.000 0.562 210 K N 0.251 120.593 120.400 -0.097 0.000 2.211 210 K HA 0.043 4.362 4.320 -0.000 0.000 0.203 210 K C 2.457 178.936 176.600 -0.203 0.000 1.050 210 K CA 1.019 57.249 56.287 -0.096 0.000 0.945 210 K CB -0.481 31.971 32.500 -0.080 0.000 0.732 210 K HN 0.208 nan 8.250 nan 0.000 0.451 211 V N 0.760 120.478 119.914 -0.326 0.000 2.223 211 V HA -0.295 3.825 4.120 -0.000 0.000 0.244 211 V C 2.332 178.061 176.094 -0.609 0.000 1.045 211 V CA 1.957 63.832 62.300 -0.709 0.000 1.000 211 V CB -0.473 30.941 31.823 -0.681 0.000 0.635 211 V HN 0.339 nan 8.190 nan 0.000 0.445 212 M N -0.429 118.956 119.600 -0.359 0.000 2.144 212 M HA -0.209 4.270 4.480 -0.000 0.000 0.260 212 M C 2.108 178.200 176.300 -0.346 0.000 1.067 212 M CA 1.650 56.704 55.300 -0.410 0.000 1.095 212 M CB -1.385 31.090 32.600 -0.207 0.000 1.365 212 M HN 0.532 nan 8.290 nan 0.000 0.406 213 E N 0.495 120.631 120.200 -0.106 0.000 2.023 213 E HA -0.219 4.131 4.350 -0.000 0.000 0.196 213 E C 1.852 178.478 176.600 0.043 0.000 1.003 213 E CA 1.619 58.041 56.400 0.037 0.000 0.809 213 E CB 0.046 29.770 29.700 0.041 0.000 0.755 213 E HN 0.571 nan 8.360 nan 0.000 0.449 214 E N -0.646 119.548 120.200 -0.010 0.000 2.153 214 E HA -0.143 4.207 4.350 -0.000 0.000 0.194 214 E C 2.063 178.773 176.600 0.184 0.000 0.988 214 E CA 1.606 58.072 56.400 0.111 0.000 0.811 214 E CB 0.009 29.817 29.700 0.180 0.000 0.746 214 E HN 0.423 nan 8.360 nan 0.000 0.466 215 T N -0.061 114.512 114.554 0.030 0.000 2.867 215 T HA -0.123 4.227 4.350 -0.000 0.000 0.268 215 T C 1.511 176.304 174.700 0.155 0.000 1.057 215 T CA 0.851 63.004 62.100 0.088 0.000 1.136 215 T CB -0.260 68.514 68.868 -0.158 0.000 0.874 215 T HN 0.018 nan 8.240 nan 0.000 0.466 216 F N 2.468 122.504 119.950 0.143 0.000 2.118 216 F HA 0.078 4.605 4.527 0.000 0.000 0.293 216 F C 2.962 178.828 175.800 0.110 0.000 1.102 216 F CA 0.508 58.572 58.000 0.107 0.000 1.247 216 F CB -1.246 37.788 39.000 0.056 0.000 1.017 216 F HN 0.246 nan 8.300 nan 0.000 0.475 217 S N -0.957 114.929 115.700 0.310 0.000 2.500 217 S HA -0.262 4.208 4.470 -0.000 0.000 0.239 217 S C 1.808 176.525 174.600 0.195 0.000 0.989 217 S CA 0.954 59.274 58.200 0.201 0.000 0.951 217 S CB -1.222 62.075 63.200 0.162 0.000 0.759 217 S HN 0.532 nan 8.310 nan 0.000 0.523 218 Y N 0.885 121.261 120.300 0.126 0.000 2.476 218 Y HA 0.437 4.987 4.550 0.000 0.000 0.283 218 Y C 1.610 177.564 175.900 0.089 0.000 1.109 218 Y CA 0.452 58.608 58.100 0.095 0.000 1.246 218 Y CB 0.170 38.688 38.460 0.098 0.000 1.068 218 Y HN 0.233 nan 8.280 nan 0.000 0.552 219 L N -0.502 120.825 121.223 0.174 0.000 2.609 219 L HA 0.169 4.509 4.340 -0.000 0.000 0.230 219 L C 0.782 177.689 176.870 0.061 0.000 1.087 219 L CA 0.260 55.157 54.840 0.094 0.000 0.874 219 L CB 0.396 42.605 42.059 0.251 0.000 1.114 219 L HN 0.154 nan 8.230 nan 0.000 0.488 220 L N -1.431 119.848 121.223 0.093 0.000 3.069 220 L HA 0.333 4.673 4.340 -0.000 0.000 0.271 220 L C 2.029 178.912 176.870 0.020 0.000 1.201 220 L CA 0.019 54.884 54.840 0.043 0.000 1.015 220 L CB 0.192 42.273 42.059 0.037 0.000 1.371 220 L HN 0.084 nan 8.230 nan 0.000 0.574 221 G N 1.158 109.970 108.800 0.020 0.000 2.587 221 G HA2 -0.221 3.739 3.960 -0.000 0.000 0.217 221 G HA3 -0.221 3.739 3.960 -0.000 0.000 0.217 221 G C 1.630 176.524 174.900 -0.011 0.000 1.240 221 G CA 0.678 45.785 45.100 0.011 0.000 0.794 221 G HN 0.211 nan 8.290 nan 0.000 0.580 222 R N -0.061 120.420 120.500 -0.032 0.000 2.082 222 R HA 0.088 4.427 4.340 -0.000 0.000 0.218 222 R C 0.351 176.634 176.300 -0.028 0.000 1.171 222 R CA 0.720 56.801 56.100 -0.031 0.000 0.914 222 R CB -0.341 29.933 30.300 -0.043 0.000 0.806 222 R HN 0.134 nan 8.270 nan 0.000 0.453 223 K N 2.146 122.526 120.400 -0.033 0.000 2.130 223 K HA 0.201 4.521 4.320 -0.000 0.000 0.268 223 K C -0.460 176.121 176.600 -0.031 0.000 0.983 223 K CA -0.569 55.700 56.287 -0.031 0.000 0.893 223 K CB 1.308 33.788 32.500 -0.032 0.000 1.066 223 K HN -0.141 nan 8.250 nan 0.000 0.450 224 K N 3.570 123.949 120.400 -0.035 0.000 2.219 224 K HA 0.092 4.412 4.320 -0.000 0.000 0.280 224 K C 0.323 176.895 176.600 -0.047 0.000 1.104 224 K CA -0.264 55.997 56.287 -0.043 0.000 0.925 224 K CB 0.331 32.799 32.500 -0.053 0.000 1.261 224 K HN 0.470 nan 8.250 nan 0.000 0.445 225 R N 2.226 122.704 120.500 -0.037 0.000 2.700 225 R HA 0.598 4.938 4.340 -0.000 0.000 0.253 225 R C -2.515 173.761 176.300 -0.040 0.000 1.091 225 R CA -2.222 53.849 56.100 -0.048 0.000 1.104 225 R CB -0.467 29.811 30.300 -0.036 0.000 1.202 225 R HN 0.110 nan 8.270 nan 0.000 0.532 226 P HA 0.214 nan 4.420 nan 0.000 0.269 226 P C -0.567 176.782 177.300 0.083 0.000 1.215 226 P CA 0.004 63.101 63.100 -0.006 0.000 0.780 226 P CB 0.460 32.128 31.700 -0.053 0.000 0.898 227 I N 1.579 122.241 120.570 0.153 0.000 2.433 227 I HA 0.287 4.457 4.170 -0.000 0.000 0.292 227 I C -0.052 176.242 176.117 0.294 0.000 1.001 227 I CA -0.624 60.795 61.300 0.198 0.000 1.119 227 I CB 1.440 39.541 38.000 0.168 0.000 1.289 227 I HN 0.402 nan 8.210 nan 0.000 0.438 228 H N 6.269 125.478 119.070 0.232 0.000 2.551 228 H HA 0.476 5.032 4.556 -0.000 0.000 0.321 228 H C -1.367 174.086 175.328 0.209 0.000 1.028 228 H CA -0.613 55.604 56.048 0.282 0.000 1.215 228 H CB 1.367 31.330 29.762 0.336 0.000 1.414 228 H HN 0.408 nan 8.280 nan 0.000 0.480 229 L N 4.710 125.841 121.223 -0.153 0.000 2.264 229 L HA 0.356 4.696 4.340 -0.000 0.000 0.287 229 L C -0.456 176.338 176.870 -0.126 0.000 1.039 229 L CA 0.060 54.874 54.840 -0.044 0.000 0.829 229 L CB 1.052 43.109 42.059 -0.004 0.000 1.211 229 L HN 0.574 nan 8.230 nan 0.000 0.427 230 S N 5.335 121.030 115.700 -0.008 0.000 2.434 230 S HA 0.395 4.865 4.470 -0.000 0.000 0.318 230 S C -0.774 173.675 174.600 -0.250 0.000 1.062 230 S CA -0.412 57.720 58.200 -0.113 0.000 1.116 230 S CB -0.290 62.800 63.200 -0.183 0.000 0.977 230 S HN 0.414 nan 8.310 nan 0.000 0.480 231 F N 4.651 124.432 119.950 -0.282 0.000 2.385 231 F HA 0.365 4.892 4.527 -0.000 0.000 0.360 231 F C 0.104 175.704 175.800 -0.334 0.000 1.122 231 F CA -1.237 56.612 58.000 -0.252 0.000 1.090 231 F CB 0.854 39.757 39.000 -0.162 0.000 1.150 231 F HN 0.403 nan 8.300 nan 0.000 0.472 232 D N 5.579 125.801 120.400 -0.298 0.000 2.396 232 D HA 0.071 4.711 4.640 -0.000 0.000 0.225 232 D C 1.107 177.446 176.300 0.065 0.000 1.121 232 D CA 0.055 53.926 54.000 -0.214 0.000 0.853 232 D CB 1.578 42.293 40.800 -0.142 0.000 1.043 232 D HN 0.455 nan 8.370 nan 0.000 0.500 233 V N 3.835 123.871 119.914 0.204 0.000 2.764 233 V HA -0.305 3.815 4.120 -0.000 0.000 0.261 233 V C 1.552 177.774 176.094 0.214 0.000 1.108 233 V CA 2.452 64.918 62.300 0.276 0.000 1.129 233 V CB -0.519 31.395 31.823 0.151 0.000 0.701 233 V HN 0.663 nan 8.190 nan 0.000 0.495 234 D N -0.892 119.596 120.400 0.147 0.000 2.349 234 D HA 0.053 4.693 4.640 -0.000 0.000 0.224 234 D C 1.826 178.186 176.300 0.101 0.000 1.029 234 D CA 0.840 54.925 54.000 0.142 0.000 0.879 234 D CB -0.315 40.588 40.800 0.172 0.000 0.906 234 D HN 0.321 nan 8.370 nan 0.000 0.528 235 G N 0.013 108.848 108.800 0.058 0.000 2.776 235 G HA2 0.095 4.054 3.960 -0.000 0.000 0.209 235 G HA3 0.095 4.054 3.960 -0.000 0.000 0.209 235 G C 0.490 175.425 174.900 0.059 0.000 1.145 235 G CA -0.013 45.076 45.100 -0.018 0.000 0.791 235 G HN 0.265 nan 8.290 nan 0.000 0.530 236 L N -0.148 121.172 121.223 0.162 0.000 2.352 236 L HA 0.342 4.682 4.340 -0.000 0.000 0.269 236 L C 0.127 177.145 176.870 0.247 0.000 1.034 236 L CA -1.071 53.900 54.840 0.218 0.000 0.806 236 L CB 1.287 43.519 42.059 0.288 0.000 1.244 236 L HN -0.016 nan 8.230 nan 0.000 0.447 237 D N 1.415 122.024 120.400 0.348 0.000 2.423 237 D HA 0.027 4.667 4.640 -0.000 0.000 0.238 237 D C -1.775 174.652 176.300 0.213 0.000 1.142 237 D CA -1.189 52.971 54.000 0.268 0.000 0.884 237 D CB 1.904 42.888 40.800 0.306 0.000 1.199 237 D HN 0.234 nan 8.370 nan 0.000 0.438 238 P HA -0.159 nan 4.420 nan 0.000 0.218 238 P C 1.519 178.797 177.300 -0.036 0.000 1.146 238 P CA 0.487 63.614 63.100 0.044 0.000 0.820 238 P CB 0.300 32.014 31.700 0.025 0.000 0.778 239 V N -1.777 118.034 119.914 -0.172 0.000 2.332 239 V HA -0.238 3.882 4.120 -0.000 0.000 0.248 239 V C 1.875 177.686 176.094 -0.471 0.000 1.055 239 V CA 1.920 63.969 62.300 -0.418 0.000 1.038 239 V CB -1.021 30.349 31.823 -0.754 0.000 0.651 239 V HN 0.040 nan 8.190 nan 0.000 0.450 240 F N 0.262 120.236 119.950 0.041 0.000 2.317 240 F HA 0.061 4.588 4.527 -0.000 0.000 0.293 240 F C 1.666 177.495 175.800 0.048 0.000 1.085 240 F CA 1.101 59.125 58.000 0.040 0.000 1.390 240 F CB -0.522 38.545 39.000 0.112 0.000 1.077 240 F HN 0.213 nan 8.300 nan 0.000 0.517 241 T N -1.999 112.694 114.554 0.232 0.000 3.514 241 T HA 0.260 4.610 4.350 -0.000 0.000 0.259 241 T C -1.844 172.918 174.700 0.102 0.000 1.466 241 T CA -1.678 60.518 62.100 0.161 0.000 1.562 241 T CB 0.443 69.426 68.868 0.192 0.000 0.924 241 T HN -0.083 nan 8.240 nan 0.000 0.678 242 P HA -0.001 nan 4.420 nan 0.000 0.221 242 P C 0.693 178.018 177.300 0.042 0.000 1.145 242 P CA 0.584 63.705 63.100 0.034 0.000 0.795 242 P CB -0.056 31.645 31.700 0.001 0.000 0.775 243 A N 0.526 123.374 122.820 0.047 0.000 3.004 243 A HA 0.458 4.778 4.320 -0.000 0.000 0.286 243 A C 0.151 177.770 177.584 0.058 0.000 1.632 243 A CA 0.080 52.144 52.037 0.045 0.000 1.339 243 A CB -0.819 18.203 19.000 0.037 0.000 1.136 243 A HN 0.176 nan 8.150 nan 0.000 0.577 244 T N -1.316 113.278 114.554 0.066 0.000 2.812 244 T HA 0.566 4.916 4.350 -0.000 0.000 0.294 244 T C 1.340 176.089 174.700 0.082 0.000 1.159 244 T CA -0.059 62.089 62.100 0.080 0.000 1.008 244 T CB 1.375 70.303 68.868 0.100 0.000 1.289 244 T HN 0.348 nan 8.240 nan 0.000 0.514 245 G N 0.429 109.288 108.800 0.098 0.000 2.394 245 G HA2 0.110 4.069 3.960 -0.000 0.000 0.214 245 G HA3 0.110 4.069 3.960 -0.000 0.000 0.214 245 G C 0.415 175.379 174.900 0.106 0.000 1.176 245 G CA 0.496 45.658 45.100 0.104 0.000 0.786 245 G HN 0.682 nan 8.290 nan 0.000 0.533 246 T N 2.731 117.361 114.554 0.125 0.000 3.253 246 T HA 0.473 4.823 4.350 -0.000 0.000 0.391 246 T C -2.694 172.120 174.700 0.190 0.000 1.527 246 T CA -0.958 61.231 62.100 0.148 0.000 1.268 246 T CB 1.919 70.856 68.868 0.115 0.000 1.126 246 T HN -0.011 nan 8.240 nan 0.000 0.620 247 P HA 0.396 nan 4.420 nan 0.000 0.271 247 P C -0.890 176.470 177.300 0.100 0.000 1.218 247 P CA -0.409 62.755 63.100 0.107 0.000 0.780 247 P CB 0.847 32.591 31.700 0.073 0.000 0.901 248 V N 3.265 123.222 119.914 0.072 0.000 2.612 248 V HA 0.190 4.310 4.120 -0.000 0.000 0.301 248 V C 0.389 176.502 176.094 0.031 0.000 1.059 248 V CA -0.838 61.486 62.300 0.040 0.000 0.886 248 V CB 1.925 33.739 31.823 -0.017 0.000 1.007 248 V HN 0.469 nan 8.190 nan 0.000 0.426 249 V N 2.028 121.958 119.914 0.027 0.000 3.503 249 V HA 0.765 4.885 4.120 -0.000 0.000 0.300 249 V C 1.269 177.381 176.094 0.030 0.000 1.099 249 V CA 0.587 62.904 62.300 0.028 0.000 1.117 249 V CB 0.525 32.359 31.823 0.019 0.000 1.122 249 V HN 2.080 nan 8.190 nan 0.000 0.476 250 G N 0.614 109.439 108.800 0.041 0.000 2.273 250 G HA2 0.021 3.981 3.960 -0.000 0.000 0.280 250 G HA3 0.021 3.981 3.960 -0.000 0.000 0.280 250 G C 0.390 175.320 174.900 0.051 0.000 1.047 250 G CA 0.449 45.576 45.100 0.045 0.000 0.869 250 G HN 1.822 nan 8.290 nan 0.000 0.502 251 G N -1.436 107.410 108.800 0.077 0.000 2.753 251 G HA2 0.724 4.684 3.960 -0.000 0.000 0.285 251 G HA3 0.724 4.684 3.960 -0.000 0.000 0.285 251 G C 0.493 175.451 174.900 0.097 0.000 1.344 251 G CA -1.165 43.978 45.100 0.072 0.000 1.050 251 G HN 0.656 nan 8.290 nan 0.000 0.532 252 L N 0.610 121.877 121.223 0.073 0.000 2.516 252 L HA 0.168 4.508 4.340 -0.000 0.000 0.288 252 L C 1.252 178.152 176.870 0.049 0.000 1.246 252 L CA -0.035 54.834 54.840 0.050 0.000 0.844 252 L CB 0.457 42.539 42.059 0.038 0.000 1.106 252 L HN 0.629 nan 8.230 nan 0.000 0.509 253 S N 0.740 116.401 115.700 -0.065 0.000 2.690 253 S HA 0.190 4.660 4.470 -0.000 0.000 0.291 253 S C 0.669 174.944 174.600 -0.541 0.000 1.138 253 S CA -0.708 57.287 58.200 -0.343 0.000 1.013 253 S CB 0.959 64.048 63.200 -0.185 0.000 1.053 253 S HN 0.564 nan 8.310 nan 0.000 0.539 254 Y N 1.735 121.251 120.300 -1.306 0.000 2.151 254 Y HA -0.180 4.370 4.550 -0.000 0.000 0.284 254 Y C 2.490 178.200 175.900 -0.316 0.000 1.166 254 Y CA 2.032 59.704 58.100 -0.714 0.000 1.163 254 Y CB -0.325 37.731 38.460 -0.672 0.000 0.974 254 Y HN 0.731 nan 8.280 nan 0.000 0.511 255 R N 0.159 120.494 120.500 -0.274 0.000 2.073 255 R HA -0.167 4.173 4.340 -0.000 0.000 0.234 255 R C 2.257 178.463 176.300 -0.156 0.000 1.134 255 R CA 1.939 57.920 56.100 -0.198 0.000 0.952 255 R CB -0.347 29.904 30.300 -0.082 0.000 0.850 255 R HN 0.495 nan 8.270 nan 0.000 0.433 256 E N -0.533 119.589 120.200 -0.131 0.000 2.085 256 E HA -0.162 4.188 4.350 -0.000 0.000 0.194 256 E C 2.066 178.665 176.600 -0.003 0.000 0.994 256 E CA 1.184 57.550 56.400 -0.056 0.000 0.801 256 E CB -0.208 29.457 29.700 -0.058 0.000 0.743 256 E HN 0.520 nan 8.360 nan 0.000 0.453 257 G N 1.050 109.816 108.800 -0.057 0.000 2.422 257 G HA2 -0.191 3.769 3.960 -0.000 0.000 0.218 257 G HA3 -0.191 3.769 3.960 -0.000 0.000 0.218 257 G C 1.568 176.431 174.900 -0.063 0.000 1.140 257 G CA 0.258 45.376 45.100 0.031 0.000 0.775 257 G HN 0.077 nan 8.290 nan 0.000 0.545 258 L N -1.217 119.882 121.223 -0.207 0.000 2.131 258 L HA 0.051 4.391 4.340 -0.000 0.000 0.206 258 L C 2.513 179.339 176.870 -0.075 0.000 1.087 258 L CA 0.756 55.464 54.840 -0.221 0.000 0.767 258 L CB -0.321 41.530 42.059 -0.347 0.000 0.917 258 L HN 0.296 nan 8.230 nan 0.000 0.441 259 Y N 0.413 120.638 120.300 -0.126 0.000 2.242 259 Y HA -0.259 4.291 4.550 0.001 0.000 0.291 259 Y C 2.397 178.278 175.900 -0.031 0.000 1.137 259 Y CA 1.508 59.568 58.100 -0.068 0.000 1.181 259 Y CB 0.011 38.431 38.460 -0.067 0.000 0.989 259 Y HN 0.057 nan 8.280 nan 0.000 0.527 260 I N -0.242 120.381 120.570 0.089 0.000 2.315 260 I HA -0.285 3.885 4.170 -0.000 0.000 0.248 260 I C 2.241 178.349 176.117 -0.014 0.000 1.117 260 I CA 2.085 63.401 61.300 0.028 0.000 1.404 260 I CB -0.335 37.720 38.000 0.093 0.000 1.071 260 I HN 0.475 nan 8.210 nan 0.000 0.419 261 T N -2.848 111.694 114.554 -0.020 0.000 3.023 261 T HA -0.058 4.292 4.350 -0.000 0.000 0.266 261 T C 1.580 176.240 174.700 -0.066 0.000 1.093 261 T CA 0.845 62.913 62.100 -0.053 0.000 1.129 261 T CB -0.291 68.490 68.868 -0.145 0.000 0.899 261 T HN 0.459 nan 8.240 nan 0.000 0.491 262 E N 0.870 121.002 120.200 -0.114 0.000 2.072 262 E HA -0.089 4.261 4.350 -0.000 0.000 0.190 262 E C 2.465 179.030 176.600 -0.058 0.000 0.982 262 E CA 0.915 57.257 56.400 -0.097 0.000 0.803 262 E CB 0.007 29.614 29.700 -0.156 0.000 0.755 262 E HN 0.493 nan 8.360 nan 0.000 0.453 263 E N 0.790 120.872 120.200 -0.196 0.000 2.072 263 E HA -0.134 4.215 4.350 -0.000 0.000 0.191 263 E C 2.186 178.876 176.600 0.151 0.000 0.985 263 E CA 0.623 56.983 56.400 -0.068 0.000 0.801 263 E CB -0.128 29.493 29.700 -0.132 0.000 0.750 263 E HN 0.327 nan 8.360 nan 0.000 0.452 264 I N 0.633 121.335 120.570 0.221 0.000 2.286 264 I HA -0.301 3.869 4.170 -0.000 0.000 0.248 264 I C 2.480 178.643 176.117 0.077 0.000 1.115 264 I CA 1.059 62.513 61.300 0.256 0.000 1.392 264 I CB -0.303 37.821 38.000 0.206 0.000 1.065 264 I HN 0.100 nan 8.210 nan 0.000 0.418 265 Y N 2.214 122.490 120.300 -0.040 0.000 2.114 265 Y HA -0.275 4.275 4.550 -0.000 0.000 0.284 265 Y C 2.359 178.240 175.900 -0.032 0.000 1.143 265 Y CA 1.644 59.721 58.100 -0.037 0.000 1.135 265 Y CB -0.357 38.079 38.460 -0.041 0.000 0.980 265 Y HN -0.039 nan 8.280 nan 0.000 0.499 266 K N -0.471 119.819 120.400 -0.183 0.000 2.281 266 K HA -0.150 4.170 4.320 -0.000 0.000 0.203 266 K C 1.894 178.309 176.600 -0.307 0.000 1.046 266 K CA 1.629 57.747 56.287 -0.281 0.000 0.938 266 K CB -0.397 32.045 32.500 -0.097 0.000 0.737 266 K HN 0.587 nan 8.250 nan 0.000 0.458 267 T N -2.607 111.755 114.554 -0.321 0.000 3.118 267 T HA 0.055 4.405 4.350 -0.000 0.000 0.260 267 T C 1.536 176.077 174.700 -0.264 0.000 1.139 267 T CA 0.583 62.457 62.100 -0.376 0.000 1.085 267 T CB -0.129 68.391 68.868 -0.579 0.000 0.934 267 T HN 0.339 nan 8.240 nan 0.000 0.518 268 G N 1.527 110.166 108.800 -0.268 0.000 2.200 268 G HA2 -0.262 3.698 3.960 -0.000 0.000 0.268 268 G HA3 -0.262 3.698 3.960 -0.000 0.000 0.268 268 G C 0.595 175.444 174.900 -0.085 0.000 0.986 268 G CA 0.752 45.738 45.100 -0.191 0.000 0.677 268 G HN 0.621 nan 8.290 nan 0.000 0.532 269 L N -0.550 120.622 121.223 -0.084 0.000 2.700 269 L HA 0.397 4.737 4.340 -0.000 0.000 0.234 269 L C 1.055 177.950 176.870 0.041 0.000 1.156 269 L CA -0.625 54.199 54.840 -0.027 0.000 0.946 269 L CB 0.233 42.259 42.059 -0.056 0.000 1.216 269 L HN 0.224 nan 8.230 nan 0.000 0.493 270 L N -0.126 121.132 121.223 0.057 0.000 2.500 270 L HA 0.014 4.354 4.340 -0.000 0.000 0.272 270 L C 1.157 178.105 176.870 0.130 0.000 1.149 270 L CA 0.749 55.645 54.840 0.093 0.000 0.897 270 L CB 1.190 43.291 42.059 0.071 0.000 1.178 270 L HN -0.018 nan 8.230 nan 0.000 0.473 271 S N 2.709 118.511 115.700 0.171 0.000 2.527 271 S HA 0.459 4.929 4.470 -0.000 0.000 0.227 271 S C 0.506 175.113 174.600 0.010 0.000 1.059 271 S CA 0.329 58.639 58.200 0.185 0.000 0.919 271 S CB 0.119 63.577 63.200 0.429 0.000 0.805 271 S HN 0.813 nan 8.310 nan 0.000 0.500 272 G N 0.899 109.710 108.800 0.018 0.000 2.719 272 G HA2 0.635 4.595 3.960 -0.000 0.000 0.298 272 G HA3 0.635 4.595 3.960 -0.000 0.000 0.298 272 G C -2.014 172.706 174.900 -0.300 0.000 1.411 272 G CA -0.465 44.547 45.100 -0.148 0.000 0.991 272 G HN 0.317 nan 8.290 nan 0.000 0.509 273 L N 1.052 122.150 121.223 -0.208 0.000 2.388 273 L HA 0.590 4.930 4.340 -0.000 0.000 0.264 273 L C -1.388 175.416 176.870 -0.110 0.000 0.998 273 L CA -0.980 53.748 54.840 -0.187 0.000 0.817 273 L CB 2.710 44.741 42.059 -0.047 0.000 1.338 273 L HN 0.408 nan 8.230 nan 0.000 0.414 274 D N 4.621 124.967 120.400 -0.091 0.000 2.542 274 D HA 0.328 4.968 4.640 -0.000 0.000 0.252 274 D C -0.439 175.841 176.300 -0.034 0.000 1.222 274 D CA -0.241 53.747 54.000 -0.020 0.000 0.895 274 D CB 2.523 43.334 40.800 0.018 0.000 1.207 274 D HN 0.176 nan 8.370 nan 0.000 0.558 275 I N 3.654 124.209 120.570 -0.024 0.000 2.417 275 I HA 0.167 4.337 4.170 -0.000 0.000 0.283 275 I C 0.321 176.419 176.117 -0.032 0.000 1.121 275 I CA -0.210 61.070 61.300 -0.034 0.000 1.211 275 I CB -0.314 37.665 38.000 -0.035 0.000 1.492 275 I HN 0.173 nan 8.210 nan 0.000 0.522 276 M N 3.059 122.601 119.600 -0.095 0.000 2.371 276 M HA 0.336 4.816 4.480 -0.000 0.000 0.301 276 M C 1.052 177.309 176.300 -0.071 0.000 1.173 276 M CA -0.085 55.142 55.300 -0.122 0.000 1.020 276 M CB 0.507 32.894 32.600 -0.355 0.000 1.490 276 M HN 0.252 nan 8.290 nan 0.000 0.485 277 E N -1.347 118.844 120.200 -0.015 0.000 3.496 277 E HA -0.133 4.217 4.350 -0.000 0.000 0.300 277 E C -0.817 175.816 176.600 0.055 0.000 0.877 277 E CA 0.339 56.763 56.400 0.039 0.000 1.050 277 E CB -2.191 27.531 29.700 0.037 0.000 1.532 277 E HN 0.512 nan 8.360 nan 0.000 0.447 278 V N 2.320 122.262 119.914 0.046 0.000 2.405 278 V HA 0.133 4.253 4.120 -0.000 0.000 0.264 278 V C 0.820 176.943 176.094 0.048 0.000 1.048 278 V CA -0.132 62.197 62.300 0.048 0.000 0.966 278 V CB 1.049 32.895 31.823 0.039 0.000 1.015 278 V HN 0.125 nan 8.190 nan 0.000 0.477 279 N N 7.483 126.212 118.700 0.048 0.000 2.816 279 N HA 0.324 5.064 4.740 -0.000 0.000 0.236 279 N C -1.914 173.616 175.510 0.033 0.000 1.076 279 N CA -2.045 51.029 53.050 0.041 0.000 0.902 279 N CB 1.917 40.430 38.487 0.043 0.000 1.149 279 N HN 0.228 nan 8.380 nan 0.000 0.506 280 P HA -0.131 nan 4.420 nan 0.000 0.222 280 P C 0.883 178.195 177.300 0.020 0.000 1.139 280 P CA 1.449 64.564 63.100 0.024 0.000 0.790 280 P CB 0.188 31.902 31.700 0.023 0.000 0.757 281 T N -5.657 108.908 114.554 0.019 0.000 3.069 281 T HA 0.170 4.520 4.350 -0.000 0.000 0.252 281 T C 1.177 175.886 174.700 0.015 0.000 1.053 281 T CA 0.026 62.135 62.100 0.015 0.000 0.964 281 T CB -0.591 68.284 68.868 0.012 0.000 1.005 281 T HN 0.063 nan 8.240 nan 0.000 0.532 282 L N 1.270 122.505 121.223 0.020 0.000 2.628 282 L HA 0.401 4.741 4.340 -0.000 0.000 0.229 282 L C 1.305 178.187 176.870 0.019 0.000 1.137 282 L CA -0.469 54.384 54.840 0.022 0.000 0.909 282 L CB -0.097 41.980 42.059 0.030 0.000 1.137 282 L HN 0.381 nan 8.230 nan 0.000 0.470 283 G N -0.059 108.750 108.800 0.016 0.000 2.333 283 G HA2 0.142 4.102 3.960 -0.000 0.000 0.290 283 G HA3 0.142 4.102 3.960 -0.000 0.000 0.290 283 G C 0.637 175.541 174.900 0.006 0.000 1.150 283 G CA -0.377 44.730 45.100 0.012 0.000 0.895 283 G HN 0.139 nan 8.290 nan 0.000 0.444 284 K N 0.320 120.723 120.400 0.003 0.000 2.360 284 K HA -0.056 4.264 4.320 -0.000 0.000 0.201 284 K C 1.248 177.847 176.600 -0.002 0.000 1.046 284 K CA 1.442 57.729 56.287 0.000 0.000 0.940 284 K CB -0.010 32.489 32.500 -0.003 0.000 0.748 284 K HN 0.696 nan 8.250 nan 0.000 0.465 285 T N -5.129 109.423 114.554 -0.003 0.000 2.889 285 T HA 0.234 4.583 4.350 -0.000 0.000 0.315 285 T C -2.641 172.058 174.700 -0.002 0.000 1.291 285 T CA -1.836 60.261 62.100 -0.004 0.000 1.028 285 T CB 2.003 70.866 68.868 -0.008 0.000 1.235 285 T HN -0.345 nan 8.240 nan 0.000 0.491 286 P HA -0.162 nan 4.420 nan 0.000 0.216 286 P C 1.508 178.807 177.300 -0.002 0.000 1.153 286 P CA 1.634 64.734 63.100 -0.000 0.000 0.858 286 P CB 0.126 31.826 31.700 -0.001 0.000 0.789 287 E N 1.052 121.248 120.200 -0.007 0.000 2.055 287 E HA -0.282 4.068 4.350 -0.000 0.000 0.209 287 E C 1.800 178.394 176.600 -0.010 0.000 1.036 287 E CA 2.111 58.504 56.400 -0.011 0.000 0.849 287 E CB -1.196 28.494 29.700 -0.017 0.000 0.767 287 E HN 0.282 nan 8.360 nan 0.000 0.461 288 E N -0.144 120.050 120.200 -0.011 0.000 2.086 288 E HA -0.228 4.122 4.350 -0.000 0.000 0.200 288 E C 2.316 178.919 176.600 0.005 0.000 1.012 288 E CA 1.878 58.274 56.400 -0.007 0.000 0.812 288 E CB -0.329 29.368 29.700 -0.006 0.000 0.743 288 E HN 0.260 nan 8.360 nan 0.000 0.453 289 V N 1.290 121.208 119.914 0.008 0.000 2.295 289 V HA -0.253 3.867 4.120 -0.000 0.000 0.246 289 V C 2.418 178.520 176.094 0.014 0.000 1.049 289 V CA 2.228 64.537 62.300 0.015 0.000 1.024 289 V CB -0.880 30.951 31.823 0.014 0.000 0.648 289 V HN 0.312 nan 8.190 nan 0.000 0.447 290 T N -0.482 114.076 114.554 0.008 0.000 2.746 290 T HA -0.236 4.114 4.350 -0.000 0.000 0.267 290 T C 2.058 176.762 174.700 0.005 0.000 1.039 290 T CA 1.848 63.952 62.100 0.006 0.000 1.142 290 T CB -0.279 68.589 68.868 -0.000 0.000 0.866 290 T HN 0.398 nan 8.240 nan 0.000 0.444 291 R N 0.395 120.895 120.500 -0.000 0.000 2.080 291 R HA -0.145 4.195 4.340 -0.000 0.000 0.236 291 R C 2.440 178.755 176.300 0.024 0.000 1.137 291 R CA 2.004 58.101 56.100 -0.004 0.000 0.943 291 R CB -0.613 29.679 30.300 -0.013 0.000 0.846 291 R HN 0.303 nan 8.270 nan 0.000 0.431 292 T N 0.325 114.901 114.554 0.037 0.000 2.708 292 T HA -0.092 4.258 4.350 -0.000 0.000 0.266 292 T C 1.819 176.549 174.700 0.049 0.000 1.037 292 T CA 1.470 63.605 62.100 0.058 0.000 1.146 292 T CB -0.123 68.777 68.868 0.054 0.000 0.865 292 T HN 0.060 nan 8.240 nan 0.000 0.435 293 V N 2.007 121.941 119.914 0.034 0.000 2.515 293 V HA -0.165 3.955 4.120 -0.000 0.000 0.250 293 V C 2.107 178.216 176.094 0.026 0.000 1.058 293 V CA 1.590 63.906 62.300 0.027 0.000 1.064 293 V CB -0.766 31.070 31.823 0.022 0.000 0.675 293 V HN 0.527 nan 8.190 nan 0.000 0.461 294 N N 0.310 119.028 118.700 0.029 0.000 2.171 294 N HA -0.155 4.585 4.740 -0.000 0.000 0.184 294 N C 2.002 177.550 175.510 0.063 0.000 1.021 294 N CA 1.691 54.761 53.050 0.034 0.000 0.854 294 N CB -0.260 38.239 38.487 0.020 0.000 0.994 294 N HN 0.640 nan 8.380 nan 0.000 0.426 295 T N -1.166 113.445 114.554 0.095 0.000 2.867 295 T HA 0.042 4.392 4.350 -0.000 0.000 0.268 295 T C 1.946 176.677 174.700 0.052 0.000 1.057 295 T CA 0.919 63.136 62.100 0.197 0.000 1.136 295 T CB -0.300 68.753 68.868 0.309 0.000 0.874 295 T HN 0.161 nan 8.240 nan 0.000 0.466 296 A N 1.329 124.153 122.820 0.007 0.000 1.858 296 A HA 0.082 4.402 4.320 -0.000 0.000 0.216 296 A C 2.638 180.172 177.584 -0.082 0.000 1.190 296 A CA 1.678 53.671 52.037 -0.075 0.000 0.617 296 A CB -1.211 17.769 19.000 -0.032 0.000 0.827 296 A HN 0.403 nan 8.150 nan 0.000 0.443 297 V N 0.012 119.912 119.914 -0.024 0.000 2.219 297 V HA -0.324 3.796 4.120 -0.000 0.000 0.248 297 V C 3.102 179.180 176.094 -0.027 0.000 1.053 297 V CA 2.323 64.615 62.300 -0.012 0.000 1.009 297 V CB -1.457 30.373 31.823 0.012 0.000 0.636 297 V HN 0.653 nan 8.190 nan 0.000 0.445 298 A N -0.527 122.291 122.820 -0.003 0.000 1.940 298 A HA -0.280 4.040 4.320 -0.000 0.000 0.221 298 A C 2.227 179.750 177.584 -0.102 0.000 1.190 298 A CA 2.476 54.508 52.037 -0.010 0.000 0.647 298 A CB -0.756 18.295 19.000 0.085 0.000 0.821 298 A HN 0.532 nan 8.150 nan 0.000 0.457 299 L N -0.961 120.158 121.223 -0.173 0.000 2.083 299 L HA -0.176 4.164 4.340 -0.000 0.000 0.209 299 L C 2.843 179.539 176.870 -0.289 0.000 1.083 299 L CA 1.810 56.465 54.840 -0.309 0.000 0.752 299 L CB -0.725 41.016 42.059 -0.529 0.000 0.899 299 L HN 0.412 nan 8.230 nan 0.000 0.433 300 T N 0.113 114.539 114.554 -0.212 0.000 2.708 300 T HA -0.162 4.188 4.350 -0.000 0.000 0.266 300 T C 1.901 176.542 174.700 -0.098 0.000 1.037 300 T CA 1.185 63.193 62.100 -0.154 0.000 1.146 300 T CB -0.280 68.583 68.868 -0.009 0.000 0.865 300 T HN 0.212 nan 8.240 nan 0.000 0.435 301 L N 1.011 122.226 121.223 -0.013 0.000 2.191 301 L HA -0.079 4.261 4.340 -0.000 0.000 0.212 301 L C 2.814 179.635 176.870 -0.081 0.000 1.103 301 L CA 0.816 55.680 54.840 0.041 0.000 0.769 301 L CB -0.625 41.445 42.059 0.019 0.000 0.908 301 L HN 0.285 nan 8.230 nan 0.000 0.438 302 S N -0.657 114.940 115.700 -0.172 0.000 2.387 302 S HA -0.165 4.305 4.470 -0.000 0.000 0.226 302 S C 2.120 176.545 174.600 -0.292 0.000 1.026 302 S CA 1.171 59.238 58.200 -0.222 0.000 0.972 302 S CB -0.212 62.864 63.200 -0.207 0.000 0.814 302 S HN 0.537 nan 8.310 nan 0.000 0.477 303 C N 0.827 119.893 119.300 -0.390 0.000 2.419 303 C HA 0.064 4.524 4.460 -0.000 0.000 0.283 303 C C 0.983 175.662 174.990 -0.518 0.000 1.373 303 C CA 0.230 58.923 59.018 -0.541 0.000 1.781 303 C CB -1.681 25.490 27.740 -0.948 0.000 1.886 303 C HN 0.603 nan 8.230 nan 0.000 0.520 304 F N 0.323 120.249 119.950 -0.040 0.000 2.893 304 F HA 0.518 5.045 4.527 0.000 0.000 0.340 304 F C 1.258 176.943 175.800 -0.191 0.000 1.300 304 F CA 0.202 58.276 58.000 0.124 0.000 1.227 304 F CB -0.328 38.758 39.000 0.143 0.000 1.044 304 F HN 0.276 nan 8.300 nan 0.000 0.512 305 G N -0.404 107.764 108.800 -1.053 0.000 3.597 305 G HA2 -0.268 3.692 3.960 -0.000 0.000 0.202 305 G HA3 -0.268 3.692 3.960 -0.000 0.000 0.202 305 G C 0.423 174.995 174.900 -0.547 0.000 1.702 305 G CA -0.357 44.122 45.100 -1.036 0.000 1.354 305 G HN 0.151 nan 8.290 nan 0.000 0.609 306 T N 3.620 118.019 114.554 -0.258 0.000 2.386 306 T HA 0.235 4.585 4.350 -0.000 0.000 0.219 306 T C 0.344 174.955 174.700 -0.149 0.000 1.082 306 T CA 1.469 63.481 62.100 -0.146 0.000 1.319 306 T CB -0.207 68.611 68.868 -0.085 0.000 1.052 306 T HN 0.532 nan 8.240 nan 0.000 0.474 307 K N 2.879 123.222 120.400 -0.096 0.000 2.156 307 K HA 0.361 4.680 4.320 -0.000 0.000 0.254 307 K C 1.304 177.888 176.600 -0.027 0.000 0.950 307 K CA -1.011 55.242 56.287 -0.056 0.000 0.849 307 K CB 1.473 33.963 32.500 -0.017 0.000 1.100 307 K HN 0.375 nan 8.250 nan 0.000 0.434 308 R N 1.271 121.762 120.500 -0.015 0.000 2.115 308 R HA -0.152 4.188 4.340 -0.000 0.000 0.230 308 R C 1.646 177.950 176.300 0.006 0.000 1.111 308 R CA 1.634 57.733 56.100 -0.001 0.000 0.976 308 R CB 0.019 30.323 30.300 0.006 0.000 0.870 308 R HN 0.728 nan 8.270 nan 0.000 0.445 309 E N 0.349 120.555 120.200 0.011 0.000 2.409 309 E HA 0.004 4.353 4.350 -0.000 0.000 0.198 309 E C 0.548 177.150 176.600 0.004 0.000 1.024 309 E CA 0.551 56.957 56.400 0.011 0.000 0.861 309 E CB 0.080 29.792 29.700 0.020 0.000 0.788 309 E HN 0.259 nan 8.360 nan 0.000 0.521 310 G N 0.041 108.844 108.800 0.004 0.000 2.570 310 G HA2 -0.107 3.852 3.960 -0.000 0.000 0.686 310 G HA3 -0.107 3.852 3.960 -0.000 0.000 0.686 310 G C -1.423 173.492 174.900 0.025 0.000 1.257 310 G CA -0.460 44.640 45.100 0.001 0.000 0.846 310 G HN 0.263 nan 8.290 nan 0.000 0.627 311 N N 0.340 119.058 118.700 0.030 0.000 2.242 311 N HA 0.760 5.500 4.740 -0.000 0.000 0.292 311 N C -0.618 174.954 175.510 0.103 0.000 1.125 311 N CA -0.925 52.165 53.050 0.068 0.000 0.783 311 N CB 1.808 40.303 38.487 0.013 0.000 1.558 311 N HN 0.911 nan 8.380 nan 0.000 0.472 312 H N -0.970 118.090 119.070 -0.016 0.000 2.930 312 H HA 0.460 5.016 4.556 -0.000 0.000 0.371 312 H C -1.265 174.151 175.328 0.146 0.000 1.169 312 H CA -0.833 55.230 56.048 0.026 0.000 1.157 312 H CB 1.071 30.778 29.762 -0.092 0.000 1.789 312 H HN 0.326 nan 8.280 nan 0.000 0.547 313 K N 3.296 123.798 120.400 0.170 0.000 2.379 313 K HA 0.212 4.532 4.320 -0.000 0.000 0.284 313 K C -2.263 174.300 176.600 -0.061 0.000 1.044 313 K CA -1.285 55.007 56.287 0.008 0.000 0.974 313 K CB 0.357 32.893 32.500 0.060 0.000 0.962 313 K HN 0.400 nan 8.250 nan 0.000 0.474 314 P HA -0.119 nan 4.420 nan 0.000 0.270 314 P C -0.570 176.715 177.300 -0.026 0.000 1.216 314 P CA 0.497 63.541 63.100 -0.092 0.000 0.788 314 P CB 0.368 32.013 31.700 -0.091 0.000 0.883 315 E N -2.661 117.542 120.200 0.005 0.000 3.146 315 E HA -0.212 4.138 4.350 -0.000 0.000 0.277 315 E C -0.548 176.037 176.600 -0.026 0.000 1.003 315 E CA 1.105 57.503 56.400 -0.003 0.000 0.861 315 E CB -1.682 28.006 29.700 -0.020 0.000 1.436 315 E HN 0.428 nan 8.360 nan 0.000 0.455 316 T N 0.766 115.302 114.554 -0.030 0.000 2.770 316 T HA 0.268 4.618 4.350 -0.000 0.000 0.283 316 T C -0.643 173.982 174.700 -0.125 0.000 0.988 316 T CA -0.664 61.338 62.100 -0.164 0.000 0.957 316 T CB 1.284 69.927 68.868 -0.375 0.000 0.930 316 T HN 0.072 nan 8.240 nan 0.000 0.443 317 D N 1.949 122.286 120.400 -0.105 0.000 2.441 317 D HA 0.186 4.826 4.640 -0.000 0.000 0.221 317 D C 0.210 176.494 176.300 -0.028 0.000 1.156 317 D CA -0.454 53.545 54.000 -0.001 0.000 0.896 317 D CB 0.263 41.066 40.800 0.006 0.000 1.028 317 D HN 0.486 nan 8.370 nan 0.000 0.509 318 Y N 2.324 122.640 120.300 0.026 0.000 2.680 318 Y HA 0.094 4.645 4.550 0.000 0.000 0.303 318 Y C 0.685 176.588 175.900 0.005 0.000 1.166 318 Y CA 0.257 58.367 58.100 0.017 0.000 1.344 318 Y CB -0.156 38.313 38.460 0.015 0.000 1.002 318 Y HN 0.326 nan 8.280 nan 0.000 0.537 319 L N 0.000 121.298 121.223 0.126 0.000 2.949 319 L HA 0.000 4.340 4.340 -0.000 0.000 0.249 319 L CA 0.000 54.883 54.840 0.072 0.000 0.813 319 L CB 0.000 42.092 42.059 0.055 0.000 0.961 319 L HN 0.000 nan 8.230 nan 0.000 0.502