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 1rqb_1_A DATA FIRST_RESID 3 DATA SEQUENCE PREIEVSEPR EVGITELVLR DAHQSLXATR XAXEDXVGAC ADIDAAGYWS DATA SEQUENCE VECWGGATYD SCIRFLNEDP WERLRTFRKL XPNSRLQXLL RGQNLLGYRH DATA SEQUENCE YNDEVVDRFV DKSAENGXDV FRVFDAXNDP RNXAHAXAAV KKAGKHAQGT DATA SEQUENCE ICYTISPVHT VEGYVKLAGQ LLDXGADSIA LXDXAALLKP QPAYDIIKAI DATA SEQUENCE KDTYGQKTQI NLHCHSTTGV TEVSLXKAIE AGVDVVDTAI SSXSLGPGHN DATA SEQUENCE PTESVAEXLE GTGYTTNLDY DRLHKIRDHF KAIRPKYKKF ESKTLVDTSI DATA SEQUENCE FKSQIPGGXL SNXESQLRAQ GAEDKXDEVX AEVPRVRKAA GFPPLVTPSS DATA SEQUENCE QIVGTQAVFN VXXGEYKRXT GEFADIXLGY YGASPADRDP KVVKLAEEQS DATA SEQUENCE GKKPITQRPA DLLPPEWEKQ SKEAATLKGF NGTDEDVLTY ALFPQVAPVF DATA SEQUENCE FEHRAEGPHS VALTDAQLKA EA 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 3 P HA 0.000 nan 4.420 nan 0.000 0.216 3 P C 0.000 177.293 177.300 -0.011 0.000 1.155 3 P CA 0.000 63.094 63.100 -0.010 0.000 0.800 3 P CB 0.000 31.695 31.700 -0.009 0.000 0.726 4 R N 0.402 120.894 120.500 -0.015 0.000 2.950 4 R HA 0.899 5.239 4.340 -0.000 0.000 0.253 4 R C -0.860 175.430 176.300 -0.017 0.000 1.168 4 R CA -1.051 55.039 56.100 -0.016 0.000 1.014 4 R CB 1.994 32.281 30.300 -0.022 0.000 1.228 4 R HN 0.361 nan 8.270 nan 0.000 0.487 5 E N 0.383 120.572 120.200 -0.017 0.000 2.367 5 E HA 0.482 4.832 4.350 -0.000 0.000 0.273 5 E C -0.986 175.600 176.600 -0.024 0.000 0.903 5 E CA -0.840 55.551 56.400 -0.015 0.000 0.764 5 E CB 2.945 32.644 29.700 -0.003 0.000 1.252 5 E HN 0.370 nan 8.360 nan 0.000 0.446 6 I N 1.392 121.946 120.570 -0.026 0.000 2.436 6 I HA 0.184 4.354 4.170 -0.000 0.000 0.289 6 I C -0.099 176.036 176.117 0.031 0.000 1.010 6 I CA -0.641 60.633 61.300 -0.043 0.000 1.098 6 I CB 1.992 39.914 38.000 -0.129 0.000 1.266 6 I HN 0.477 nan 8.210 nan 0.000 0.434 7 E N 6.197 126.453 120.200 0.094 0.000 2.316 7 E HA 0.404 4.754 4.350 -0.000 0.000 0.275 7 E C -1.058 175.669 176.600 0.212 0.000 1.029 7 E CA -0.491 55.990 56.400 0.135 0.000 0.871 7 E CB 1.130 30.913 29.700 0.139 0.000 1.022 7 E HN 0.455 nan 8.360 nan 0.000 0.418 8 V N 1.319 121.336 119.914 0.171 0.000 3.001 8 V HA 0.580 4.700 4.120 -0.000 0.000 0.314 8 V C 0.001 176.210 176.094 0.191 0.000 1.099 8 V CA -0.777 61.658 62.300 0.224 0.000 0.989 8 V CB 1.432 33.399 31.823 0.241 0.000 1.040 8 V HN 0.774 nan 8.190 nan 0.000 0.434 9 S N 1.705 117.541 115.700 0.226 0.000 2.589 9 S HA 0.258 4.727 4.470 -0.000 0.000 0.265 9 S C 0.211 174.946 174.600 0.224 0.000 1.342 9 S CA -0.240 58.075 58.200 0.192 0.000 1.005 9 S CB 0.352 63.644 63.200 0.153 0.000 0.909 9 S HN 1.241 nan 8.310 nan 0.000 0.555 10 E N 0.192 120.473 120.200 0.135 0.000 2.404 10 E HA 0.230 4.579 4.350 -0.000 0.000 0.261 10 E C -2.782 173.858 176.600 0.066 0.000 1.074 10 E CA -2.036 54.404 56.400 0.067 0.000 0.917 10 E CB -1.134 28.593 29.700 0.045 0.000 0.965 10 E HN 0.322 nan 8.360 nan 0.000 0.433 11 P HA 0.025 nan 4.420 nan 0.000 0.264 11 P C -0.458 176.857 177.300 0.025 0.000 1.183 11 P CA 0.684 63.704 63.100 -0.133 0.000 0.763 11 P CB 0.324 31.947 31.700 -0.129 0.000 0.807 12 R N 0.435 121.001 120.500 0.111 0.000 2.774 12 R HA 0.399 4.739 4.340 -0.000 0.000 0.279 12 R C -1.407 174.978 176.300 0.142 0.000 1.022 12 R CA -1.001 55.172 56.100 0.122 0.000 0.855 12 R CB 0.945 31.326 30.300 0.134 0.000 1.279 12 R HN 0.229 nan 8.270 nan 0.000 0.485 13 E N 0.982 121.235 120.200 0.087 0.000 2.283 13 E HA 0.363 4.713 4.350 -0.000 0.000 0.278 13 E C -0.667 175.963 176.600 0.050 0.000 1.027 13 E CA -0.902 55.541 56.400 0.071 0.000 0.843 13 E CB 2.182 31.911 29.700 0.049 0.000 1.062 13 E HN 0.236 nan 8.360 nan 0.000 0.401 14 V N 2.399 122.335 119.914 0.037 0.000 2.435 14 V HA 0.385 4.505 4.120 -0.000 0.000 0.290 14 V C 0.650 176.739 176.094 -0.008 0.000 1.030 14 V CA -0.732 61.559 62.300 -0.014 0.000 0.881 14 V CB 1.637 33.436 31.823 -0.040 0.000 0.983 14 V HN 0.790 nan 8.190 nan 0.000 0.445 15 G N 4.537 113.313 108.800 -0.040 0.000 2.476 15 G HA2 0.580 4.540 3.960 -0.000 0.000 0.269 15 G HA3 0.580 4.540 3.960 -0.000 0.000 0.269 15 G C -0.698 174.226 174.900 0.039 0.000 1.195 15 G CA -0.360 44.752 45.100 0.020 0.000 0.843 15 G HN 0.448 nan 8.290 nan 0.000 0.545 16 I N 0.627 121.286 120.570 0.149 0.000 2.498 16 I HA 0.304 4.474 4.170 -0.000 0.000 0.290 16 I C -0.082 176.185 176.117 0.251 0.000 1.032 16 I CA -0.442 60.957 61.300 0.165 0.000 1.073 16 I CB 1.831 39.951 38.000 0.201 0.000 1.251 16 I HN 0.264 nan 8.210 nan 0.000 0.426 17 T N 4.756 119.381 114.554 0.118 0.000 2.771 17 T HA 0.264 4.614 4.350 -0.000 0.000 0.281 17 T C -0.069 174.514 174.700 -0.195 0.000 0.982 17 T CA -0.381 61.737 62.100 0.031 0.000 0.978 17 T CB 1.345 70.258 68.868 0.075 0.000 0.930 17 T HN 0.428 nan 8.240 nan 0.000 0.447 18 E N 2.732 122.620 120.200 -0.521 0.000 2.283 18 E HA 0.308 4.657 4.350 -0.000 0.000 0.278 18 E C -0.031 176.291 176.600 -0.463 0.000 1.027 18 E CA -0.284 55.694 56.400 -0.704 0.000 0.843 18 E CB 0.584 29.402 29.700 -1.470 0.000 1.062 18 E HN 0.533 nan 8.360 nan 0.000 0.401 19 L N 4.163 125.142 121.223 -0.407 0.000 2.766 19 L HA 0.190 4.530 4.340 -0.000 0.000 0.242 19 L C 1.681 178.346 176.870 -0.341 0.000 1.136 19 L CA -0.126 54.485 54.840 -0.382 0.000 0.933 19 L CB 0.376 42.106 42.059 -0.549 0.000 1.241 19 L HN 0.477 nan 8.230 nan 0.000 0.522 20 V N 0.790 120.493 119.914 -0.352 0.000 2.469 20 V HA -0.229 3.891 4.120 -0.000 0.000 0.251 20 V C 1.985 177.916 176.094 -0.272 0.000 1.064 20 V CA 1.895 63.966 62.300 -0.383 0.000 1.066 20 V CB -0.028 31.448 31.823 -0.579 0.000 0.667 20 V HN 0.460 nan 8.190 nan 0.000 0.461 21 L N -0.762 120.331 121.223 -0.216 0.000 2.554 21 L HA 0.150 4.489 4.340 -0.000 0.000 0.226 21 L C 2.311 179.234 176.870 0.088 0.000 1.137 21 L CA 0.475 55.280 54.840 -0.058 0.000 0.863 21 L CB -0.290 41.598 42.059 -0.285 0.000 0.985 21 L HN 0.275 nan 8.230 nan 0.000 0.451 22 R N -0.411 120.024 120.500 -0.108 0.000 4.650 22 R HA 0.011 4.351 4.340 -0.000 0.000 0.128 22 R C 1.164 177.213 176.300 -0.418 0.000 1.329 22 R CA 0.502 56.474 56.100 -0.213 0.000 0.975 22 R CB -0.541 29.693 30.300 -0.110 0.000 1.371 22 R HN -0.076 nan 8.270 nan 0.000 0.424 23 D N 1.246 121.503 120.400 -0.239 0.000 2.178 23 D HA 0.040 4.680 4.640 -0.000 0.000 0.202 23 D C 1.545 177.830 176.300 -0.025 0.000 0.974 23 D CA 1.409 55.346 54.000 -0.104 0.000 0.841 23 D CB 0.112 40.917 40.800 0.008 0.000 0.953 23 D HN 0.389 nan 8.370 nan 0.000 0.478 24 A N 0.129 122.880 122.820 -0.115 0.000 1.877 24 A HA -0.215 4.104 4.320 -0.000 0.000 0.216 24 A C 1.938 179.493 177.584 -0.050 0.000 1.186 24 A CA 2.171 54.199 52.037 -0.015 0.000 0.620 24 A CB -1.195 17.738 19.000 -0.111 0.000 0.822 24 A HN 0.602 nan 8.150 nan 0.000 0.443 25 H N -1.759 117.255 119.070 -0.094 0.000 2.502 25 H HA 0.113 4.669 4.556 -0.000 0.000 0.283 25 H C 1.903 177.195 175.328 -0.060 0.000 1.015 25 H CA 1.109 57.088 56.048 -0.115 0.000 1.298 25 H CB -0.405 29.242 29.762 -0.191 0.000 1.411 25 H HN 0.582 nan 8.280 nan 0.000 0.556 26 Q N 1.018 120.578 119.800 -0.400 0.000 2.084 26 Q HA -0.117 4.223 4.340 -0.000 0.000 0.202 26 Q C 1.552 177.533 176.000 -0.032 0.000 0.978 26 Q CA 1.845 57.543 55.803 -0.175 0.000 0.844 26 Q CB 0.053 28.683 28.738 -0.181 0.000 0.898 26 Q HN 0.522 nan 8.270 nan 0.000 0.426 27 S N 0.018 115.717 115.700 -0.002 0.000 2.425 27 S HA 0.130 4.600 4.470 -0.000 0.000 0.225 27 S C 0.821 175.433 174.600 0.020 0.000 1.024 27 S CA 0.198 58.420 58.200 0.037 0.000 0.951 27 S CB 0.176 63.416 63.200 0.068 0.000 0.796 27 S HN 0.218 nan 8.310 nan 0.000 0.498 31 T N -0.018 114.570 114.554 0.056 0.000 4.210 31 T HA -0.183 4.167 4.350 -0.000 0.000 0.329 31 T C 0.599 175.378 174.700 0.132 0.000 0.793 31 T CA 1.758 63.967 62.100 0.182 0.000 1.935 31 T CB -1.386 67.543 68.868 0.101 0.000 1.918 31 T HN 0.738 nan 8.240 nan 0.000 0.875 40 G N 0.827 109.584 108.800 -0.072 0.000 2.535 40 G HA2 0.198 4.157 3.960 -0.000 0.000 0.218 40 G HA3 0.198 4.157 3.960 -0.000 0.000 0.218 40 G C 1.206 175.851 174.900 -0.424 0.000 1.122 40 G CA 1.494 46.498 45.100 -0.160 0.000 0.769 40 G HN 1.339 nan 8.290 nan 0.000 0.549 41 A N -1.081 121.386 122.820 -0.589 0.000 2.343 41 A HA 0.309 4.629 4.320 -0.000 0.000 0.223 41 A C 2.144 179.655 177.584 -0.120 0.000 1.214 41 A CA 0.646 52.404 52.037 -0.464 0.000 0.900 41 A CB -0.367 18.288 19.000 -0.575 0.000 0.942 41 A HN 0.295 nan 8.150 nan 0.000 0.507 42 C N -0.601 118.668 119.300 -0.053 0.000 2.413 42 C HA -0.051 4.409 4.460 -0.000 0.000 0.276 42 C C 3.211 178.205 174.990 0.006 0.000 1.248 42 C CA 1.259 60.286 59.018 0.016 0.000 1.742 42 C CB -1.121 26.669 27.740 0.083 0.000 2.017 42 C HN 0.719 nan 8.230 nan 0.000 0.481 43 A N 0.559 123.375 122.820 -0.008 0.000 1.902 43 A HA -0.213 4.107 4.320 -0.000 0.000 0.217 43 A C 1.849 179.433 177.584 0.001 0.000 1.181 43 A CA 2.164 54.199 52.037 -0.003 0.000 0.623 43 A CB -0.576 18.419 19.000 -0.008 0.000 0.818 43 A HN 0.584 nan 8.150 nan 0.000 0.443 44 D N -0.159 120.240 120.400 -0.003 0.000 2.144 44 D HA -0.072 4.568 4.640 -0.000 0.000 0.200 44 D C 1.923 178.250 176.300 0.045 0.000 0.978 44 D CA 1.020 55.028 54.000 0.015 0.000 0.833 44 D CB -0.272 40.538 40.800 0.016 0.000 0.961 44 D HN 0.512 nan 8.370 nan 0.000 0.470 45 I N 0.978 121.594 120.570 0.076 0.000 2.226 45 I HA -0.269 3.901 4.170 -0.000 0.000 0.245 45 I C 2.108 178.307 176.117 0.137 0.000 1.100 45 I CA 1.201 62.601 61.300 0.167 0.000 1.374 45 I CB -0.148 37.914 38.000 0.103 0.000 1.057 45 I HN -0.101 nan 8.210 nan 0.000 0.413 46 D N 0.805 121.237 120.400 0.052 0.000 2.218 46 D HA -0.138 4.502 4.640 -0.000 0.000 0.204 46 D C 1.720 178.022 176.300 0.003 0.000 0.976 46 D CA 1.233 55.246 54.000 0.021 0.000 0.853 46 D CB 0.164 40.965 40.800 0.001 0.000 0.939 46 D HN 0.325 nan 8.370 nan 0.000 0.481 47 A N -0.830 121.985 122.820 -0.008 0.000 2.430 47 A HA 0.605 4.925 4.320 -0.000 0.000 0.243 47 A C 1.819 179.355 177.584 -0.081 0.000 1.254 47 A CA 0.522 52.538 52.037 -0.035 0.000 0.914 47 A CB 0.060 19.046 19.000 -0.025 0.000 0.998 47 A HN 0.221 nan 8.150 nan 0.000 0.515 48 A N -0.954 121.791 122.820 -0.125 0.000 2.016 48 A HA 0.394 4.714 4.320 -0.000 0.000 0.217 48 A C 1.764 179.115 177.584 -0.388 0.000 1.162 48 A CA 1.413 53.272 52.037 -0.297 0.000 0.662 48 A CB -0.491 18.216 19.000 -0.489 0.000 0.812 48 A HN 1.766 nan 8.150 nan 0.000 0.450 49 G N -2.695 105.935 108.800 -0.284 0.000 2.138 49 G HA2 -0.209 3.750 3.960 -0.000 0.000 0.193 49 G HA3 -0.209 3.750 3.960 -0.000 0.000 0.193 49 G C -0.055 174.752 174.900 -0.155 0.000 0.998 49 G CA -0.097 44.880 45.100 -0.204 0.000 0.668 49 G HN 0.419 nan 8.290 nan 0.000 0.516 50 Y N -1.282 118.997 120.300 -0.035 0.000 2.379 50 Y HA 0.348 4.898 4.550 -0.000 0.000 0.337 50 Y C 1.529 177.436 175.900 0.011 0.000 1.238 50 Y CA -0.086 58.010 58.100 -0.008 0.000 1.405 50 Y CB 0.526 38.963 38.460 -0.038 0.000 1.310 50 Y HN 0.231 nan 8.280 nan 0.000 0.569 51 W N 2.005 123.368 121.300 0.105 0.000 2.381 51 W HA -0.042 4.617 4.660 -0.000 0.000 0.301 51 W C 0.240 176.750 176.519 -0.015 0.000 1.205 51 W CA 1.462 58.818 57.345 0.017 0.000 1.285 51 W CB 0.097 29.551 29.460 -0.011 0.000 1.133 51 W HN 0.454 nan 8.180 nan 0.000 0.521 52 S N -1.362 114.330 115.700 -0.013 0.000 2.596 52 S HA 0.597 5.067 4.470 -0.000 0.000 0.270 52 S C -1.490 173.019 174.600 -0.152 0.000 1.155 52 S CA -1.076 56.986 58.200 -0.229 0.000 0.827 52 S CB 2.043 65.070 63.200 -0.287 0.000 1.130 52 S HN -0.113 nan 8.310 nan 0.000 0.467 53 V N 1.655 121.437 119.914 -0.220 0.000 2.376 53 V HA 0.464 4.584 4.120 -0.000 0.000 0.287 53 V C -0.052 175.889 176.094 -0.255 0.000 1.015 53 V CA -0.507 61.623 62.300 -0.283 0.000 0.834 53 V CB 1.116 32.772 31.823 -0.278 0.000 1.001 53 V HN 0.980 nan 8.190 nan 0.000 0.428 54 E N 3.617 123.673 120.200 -0.241 0.000 2.257 54 E HA 0.213 4.563 4.350 -0.000 0.000 0.278 54 E C 0.375 176.857 176.600 -0.197 0.000 1.049 54 E CA -0.037 56.254 56.400 -0.181 0.000 0.876 54 E CB 0.724 30.326 29.700 -0.164 0.000 1.035 54 E HN 0.983 nan 8.360 nan 0.000 0.419 55 C N 3.245 122.470 119.300 -0.125 0.000 3.798 55 C HA 0.494 4.954 4.460 -0.000 0.000 0.285 55 C C -0.576 174.573 174.990 0.264 0.000 1.968 55 C CA -0.992 57.957 59.018 -0.115 0.000 1.685 55 C CB -1.271 26.150 27.740 -0.532 0.000 3.276 55 C HN 0.749 nan 8.230 nan 0.000 0.525 56 W N 0.563 121.845 121.300 -0.031 0.000 3.005 56 W HA 0.627 5.287 4.660 -0.000 0.000 0.343 56 W C 0.458 176.990 176.519 0.023 0.000 1.243 56 W CA 1.166 58.527 57.345 0.027 0.000 1.186 56 W CB 0.885 30.350 29.460 0.007 0.000 1.453 56 W HN 1.101 nan 8.180 nan 0.000 0.575 57 G N 1.122 109.753 108.800 -0.281 0.000 2.632 57 G HA2 0.416 4.376 3.960 -0.000 0.000 0.224 57 G HA3 0.416 4.376 3.960 -0.000 0.000 0.224 57 G C 0.584 175.411 174.900 -0.122 0.000 1.341 57 G CA 0.834 45.817 45.100 -0.194 0.000 0.880 57 G HN 2.351 nan 8.290 nan 0.000 0.566 58 G N -1.239 107.537 108.800 -0.040 0.000 2.566 58 G HA2 0.212 4.171 3.960 -0.000 0.000 0.280 58 G HA3 0.212 4.171 3.960 -0.000 0.000 0.280 58 G C 1.446 176.338 174.900 -0.014 0.000 1.225 58 G CA 2.366 47.460 45.100 -0.009 0.000 0.966 58 G HN 2.573 nan 8.290 nan 0.000 0.560 59 A N -0.464 122.351 122.820 -0.008 0.000 2.251 59 A HA 0.437 4.757 4.320 -0.000 0.000 0.209 59 A C 2.382 179.952 177.584 -0.022 0.000 1.187 59 A CA 2.179 54.223 52.037 0.011 0.000 0.823 59 A CB -0.711 18.310 19.000 0.034 0.000 0.846 59 A HN 2.079 nan 8.150 nan 0.000 0.486 60 T N -3.824 110.696 114.554 -0.057 0.000 2.915 60 T HA -0.197 4.153 4.350 -0.000 0.000 0.269 60 T C 1.724 176.336 174.700 -0.146 0.000 1.071 60 T CA 1.416 63.482 62.100 -0.056 0.000 1.132 60 T CB -0.588 68.266 68.868 -0.023 0.000 0.878 60 T HN 0.466 nan 8.240 nan 0.000 0.479 61 Y N 2.224 122.310 120.300 -0.357 0.000 2.114 61 Y HA -0.122 4.428 4.550 -0.000 0.000 0.284 61 Y C 2.370 177.973 175.900 -0.496 0.000 1.143 61 Y CA 1.865 59.713 58.100 -0.420 0.000 1.135 61 Y CB -0.432 37.812 38.460 -0.359 0.000 0.980 61 Y HN 0.349 nan 8.280 nan 0.000 0.499 62 D N -1.126 119.091 120.400 -0.304 0.000 2.104 62 D HA -0.246 4.394 4.640 -0.000 0.000 0.194 62 D C 2.354 178.346 176.300 -0.514 0.000 0.994 62 D CA 1.794 55.363 54.000 -0.718 0.000 0.830 62 D CB -0.421 40.111 40.800 -0.448 0.000 0.959 62 D HN 0.276 nan 8.370 nan 0.000 0.452 63 S N -1.440 114.108 115.700 -0.253 0.000 2.368 63 S HA -0.178 4.291 4.470 -0.000 0.000 0.225 63 S C 2.230 176.731 174.600 -0.164 0.000 1.030 63 S CA 1.304 59.447 58.200 -0.094 0.000 0.999 63 S CB -0.784 62.479 63.200 0.105 0.000 0.844 63 S HN 0.564 nan 8.310 nan 0.000 0.459 64 C N 1.724 120.883 119.300 -0.235 0.000 2.413 64 C HA -0.053 4.407 4.460 -0.000 0.000 0.277 64 C C 2.481 177.228 174.990 -0.405 0.000 1.228 64 C CA 1.072 59.931 59.018 -0.266 0.000 1.731 64 C CB -1.439 26.102 27.740 -0.332 0.000 2.042 64 C HN 0.844 nan 8.230 nan 0.000 0.468 65 I N -1.052 119.144 120.570 -0.624 0.000 3.030 65 I HA 0.048 4.218 4.170 -0.000 0.000 0.270 65 I C 2.471 178.304 176.117 -0.472 0.000 1.211 65 I CA 1.184 61.983 61.300 -0.836 0.000 1.479 65 I CB -0.608 36.792 38.000 -0.999 0.000 1.105 65 I HN 0.209 nan 8.210 nan 0.000 0.447 66 R N 0.703 120.881 120.500 -0.536 0.000 2.156 66 R HA 0.156 4.496 4.340 -0.000 0.000 0.207 66 R C 1.434 177.429 176.300 -0.509 0.000 1.040 66 R CA 1.044 56.775 56.100 -0.614 0.000 1.013 66 R CB 0.093 29.792 30.300 -1.002 0.000 0.931 66 R HN 0.428 nan 8.270 nan 0.000 0.465 67 F N -1.218 118.690 119.950 -0.069 0.000 2.747 67 F HA 0.215 4.742 4.527 -0.000 0.000 0.305 67 F C 1.331 177.134 175.800 0.005 0.000 1.065 67 F CA -0.327 57.662 58.000 -0.018 0.000 1.230 67 F CB 0.622 39.603 39.000 -0.032 0.000 1.027 67 F HN -0.142 nan 8.300 nan 0.000 0.607 68 L N -0.189 121.113 121.223 0.132 0.000 2.693 68 L HA 0.222 4.562 4.340 -0.000 0.000 0.235 68 L C 0.216 177.118 176.870 0.054 0.000 1.127 68 L CA -0.091 54.808 54.840 0.099 0.000 0.914 68 L CB -0.379 41.712 42.059 0.052 0.000 1.193 68 L HN 0.141 nan 8.230 nan 0.000 0.502 69 N N 2.245 120.992 118.700 0.078 0.000 2.714 69 N HA -0.272 4.468 4.740 -0.000 0.000 0.252 69 N C -0.020 175.616 175.510 0.211 0.000 1.014 69 N CA 0.687 53.853 53.050 0.194 0.000 0.735 69 N CB -0.572 37.957 38.487 0.071 0.000 0.924 69 N HN 0.633 nan 8.380 nan 0.000 0.540 70 E N -0.073 120.185 120.200 0.097 0.000 2.238 70 E HA 0.234 4.584 4.350 -0.000 0.000 0.267 70 E C -1.448 175.163 176.600 0.018 0.000 0.887 70 E CA -0.894 55.552 56.400 0.077 0.000 0.769 70 E CB 0.856 30.539 29.700 -0.028 0.000 1.187 70 E HN 0.244 nan 8.360 nan 0.000 0.416 71 D N 4.909 125.453 120.400 0.240 0.000 2.325 71 D HA 0.124 4.764 4.640 -0.000 0.000 0.251 71 D C -1.783 174.539 176.300 0.036 0.000 1.196 71 D CA -2.221 51.939 54.000 0.266 0.000 0.866 71 D CB 1.658 42.713 40.800 0.424 0.000 1.101 71 D HN 0.264 nan 8.370 nan 0.000 0.476 72 P HA -0.094 nan 4.420 nan 0.000 0.218 72 P C 0.992 178.350 177.300 0.097 0.000 1.148 72 P CA 1.087 64.066 63.100 -0.200 0.000 0.822 72 P CB 0.051 31.186 31.700 -0.943 0.000 0.784 73 W N 0.018 121.429 121.300 0.186 0.000 2.402 73 W HA -0.058 4.601 4.660 -0.000 0.000 0.286 73 W C 2.447 178.950 176.519 -0.027 0.000 1.221 73 W CA 0.745 58.152 57.345 0.103 0.000 1.257 73 W CB -0.732 28.799 29.460 0.119 0.000 1.120 73 W HN -0.001 nan 8.180 nan 0.000 0.551 74 E N 1.015 121.324 120.200 0.182 0.000 2.152 74 E HA -0.178 4.172 4.350 -0.000 0.000 0.192 74 E C 2.166 178.726 176.600 -0.067 0.000 0.983 74 E CA 1.254 57.686 56.400 0.054 0.000 0.818 74 E CB -0.213 29.522 29.700 0.057 0.000 0.758 74 E HN 0.169 nan 8.360 nan 0.000 0.467 75 R N -0.168 120.278 120.500 -0.090 0.000 2.081 75 R HA -0.130 4.209 4.340 -0.000 0.000 0.235 75 R C 2.251 178.327 176.300 -0.374 0.000 1.131 75 R CA 1.446 57.378 56.100 -0.279 0.000 0.960 75 R CB -0.438 29.767 30.300 -0.158 0.000 0.856 75 R HN 0.334 nan 8.270 nan 0.000 0.436 76 L N 1.348 122.396 121.223 -0.291 0.000 2.017 76 L HA -0.128 4.212 4.340 -0.000 0.000 0.208 76 L C 2.223 178.956 176.870 -0.228 0.000 1.073 76 L CA 1.766 56.338 54.840 -0.447 0.000 0.745 76 L CB -0.470 40.955 42.059 -1.056 0.000 0.894 76 L HN 0.106 nan 8.230 nan 0.000 0.432 77 R N -1.203 119.201 120.500 -0.159 0.000 2.091 77 R HA -0.136 4.204 4.340 -0.000 0.000 0.238 77 R C 2.073 178.326 176.300 -0.078 0.000 1.136 77 R CA 1.893 57.941 56.100 -0.088 0.000 0.959 77 R CB -0.725 29.549 30.300 -0.043 0.000 0.856 77 R HN 0.439 nan 8.270 nan 0.000 0.437 78 T N 0.611 115.087 114.554 -0.129 0.000 2.746 78 T HA -0.101 4.248 4.350 -0.000 0.000 0.267 78 T C 1.552 176.231 174.700 -0.035 0.000 1.039 78 T CA 1.254 63.280 62.100 -0.125 0.000 1.142 78 T CB -0.279 68.454 68.868 -0.225 0.000 0.866 78 T HN 0.192 nan 8.240 nan 0.000 0.444 79 F N 0.992 120.904 119.950 -0.063 0.000 2.171 79 F HA -0.098 4.429 4.527 -0.000 0.000 0.300 79 F C 2.792 178.545 175.800 -0.079 0.000 1.090 79 F CA 0.607 58.568 58.000 -0.065 0.000 1.293 79 F CB -0.077 38.876 39.000 -0.079 0.000 1.013 79 F HN -0.012 nan 8.300 nan 0.000 0.486 80 R N 1.449 122.003 120.500 0.090 0.000 2.096 80 R HA -0.170 4.170 4.340 -0.000 0.000 0.235 80 R C 1.972 178.276 176.300 0.008 0.000 1.127 80 R CA 1.660 57.765 56.100 0.009 0.000 0.968 80 R CB -0.486 29.792 30.300 -0.037 0.000 0.861 80 R HN 0.183 nan 8.270 nan 0.000 0.440 81 K N -0.563 119.844 120.400 0.011 0.000 2.103 81 K HA 0.007 4.327 4.320 -0.000 0.000 0.204 81 K C 0.359 176.970 176.600 0.017 0.000 1.052 81 K CA 0.645 56.934 56.287 0.004 0.000 0.945 81 K CB 0.013 32.509 32.500 -0.006 0.000 0.722 81 K HN 0.126 nan 8.250 nan 0.000 0.443 85 N N 0.719 119.395 118.700 -0.039 0.000 2.230 85 N HA 0.148 4.887 4.740 -0.000 0.000 0.202 85 N C 0.050 175.518 175.510 -0.070 0.000 1.119 85 N CA 0.198 53.219 53.050 -0.048 0.000 0.851 85 N CB 1.067 39.531 38.487 -0.037 0.000 0.990 85 N HN 0.210 nan 8.380 nan 0.000 0.497 86 S N 0.386 116.037 115.700 -0.081 0.000 2.593 86 S HA 0.410 4.880 4.470 -0.000 0.000 0.297 86 S C 0.318 174.818 174.600 -0.167 0.000 1.112 86 S CA -0.736 57.395 58.200 -0.115 0.000 1.043 86 S CB 2.033 65.177 63.200 -0.095 0.000 1.054 86 S HN 0.058 nan 8.310 nan 0.000 0.516 87 R N 1.637 121.986 120.500 -0.252 0.000 2.242 87 R HA 0.299 4.639 4.340 -0.000 0.000 0.334 87 R C -0.649 175.480 176.300 -0.284 0.000 1.071 87 R CA -0.155 55.752 56.100 -0.321 0.000 0.922 87 R CB 0.013 29.969 30.300 -0.572 0.000 1.023 87 R HN 0.471 nan 8.270 nan 0.000 0.458 88 L N 2.917 124.004 121.223 -0.227 0.000 2.371 88 L HA 0.259 4.599 4.340 -0.000 0.000 0.272 88 L C 0.459 177.193 176.870 -0.227 0.000 1.124 88 L CA 0.015 54.727 54.840 -0.214 0.000 0.816 88 L CB 0.894 42.843 42.059 -0.182 0.000 1.129 88 L HN 0.585 nan 8.230 nan 0.000 0.448 92 L N 4.304 125.683 121.223 0.260 0.000 2.381 92 L HA 0.616 4.956 4.340 -0.000 0.000 0.274 92 L C -0.093 176.821 176.870 0.072 0.000 0.988 92 L CA -0.267 54.671 54.840 0.163 0.000 0.824 92 L CB 1.650 43.846 42.059 0.229 0.000 1.263 92 L HN 0.744 nan 8.230 nan 0.000 0.410 93 R N 4.143 124.547 120.500 -0.161 0.000 4.496 93 R HA 0.412 4.752 4.340 -0.000 0.000 0.211 93 R C 0.965 176.987 176.300 -0.465 0.000 1.738 93 R CA 0.766 56.497 56.100 -0.614 0.000 1.528 93 R CB -0.714 29.191 30.300 -0.659 0.000 1.414 93 R HN 1.018 nan 8.270 nan 0.000 0.812 94 G N 1.553 110.177 108.800 -0.294 0.000 2.672 94 G HA2 -0.486 3.473 3.960 -0.000 0.000 0.324 94 G HA3 -0.486 3.473 3.960 -0.000 0.000 0.324 94 G C 0.603 175.365 174.900 -0.229 0.000 1.286 94 G CA 0.729 45.696 45.100 -0.222 0.000 1.004 94 G HN 0.549 nan 8.290 nan 0.000 0.548 95 Q N 0.430 120.060 119.800 -0.282 0.000 2.364 95 Q HA 0.045 4.385 4.340 -0.000 0.000 0.209 95 Q C 2.292 178.117 176.000 -0.291 0.000 0.977 95 Q CA 2.179 57.821 55.803 -0.269 0.000 0.885 95 Q CB -0.357 28.165 28.738 -0.360 0.000 0.941 95 Q HN 0.647 nan 8.270 nan 0.000 0.464 96 N N -1.141 117.318 118.700 -0.401 0.000 2.412 96 N HA 0.147 4.887 4.740 -0.000 0.000 0.184 96 N C 0.100 175.492 175.510 -0.196 0.000 1.101 96 N CA 0.407 53.281 53.050 -0.294 0.000 0.881 96 N CB 0.242 38.498 38.487 -0.385 0.000 0.969 96 N HN 0.101 nan 8.380 nan 0.000 0.459 97 L N -1.302 119.743 121.223 -0.297 0.000 6.223 97 L HA -0.384 3.955 4.340 -0.000 0.000 0.053 97 L C 0.581 177.177 176.870 -0.457 0.000 2.244 97 L CA 1.187 55.733 54.840 -0.489 0.000 1.647 97 L CB -0.868 40.742 42.059 -0.749 0.000 2.769 97 L HN 0.106 nan 8.230 nan 0.000 1.016 98 L N -0.085 120.788 121.223 -0.583 0.000 2.769 98 L HA 0.286 4.626 4.340 -0.000 0.000 0.240 98 L C 1.065 177.757 176.870 -0.297 0.000 1.163 98 L CA 0.323 54.941 54.840 -0.371 0.000 0.962 98 L CB 0.312 42.112 42.059 -0.433 0.000 1.258 98 L HN 0.573 nan 8.230 nan 0.000 0.513 99 G N -0.473 108.117 108.800 -0.350 0.000 2.543 99 G HA2 0.078 4.038 3.960 -0.000 0.000 0.267 99 G HA3 0.078 4.038 3.960 -0.000 0.000 0.267 99 G C 0.142 174.944 174.900 -0.164 0.000 1.406 99 G CA -0.185 44.720 45.100 -0.326 0.000 1.048 99 G HN 0.294 nan 8.290 nan 0.000 0.548 100 Y N -1.324 118.842 120.300 -0.223 0.000 2.458 100 Y HA 0.487 5.037 4.550 -0.000 0.000 0.256 100 Y C 0.854 176.633 175.900 -0.201 0.000 1.159 100 Y CA -0.604 57.389 58.100 -0.179 0.000 1.261 100 Y CB 0.053 38.421 38.460 -0.154 0.000 1.119 100 Y HN 0.529 nan 8.280 nan 0.000 0.524 101 R N -1.360 118.606 120.500 -0.890 0.000 2.747 101 R HA 0.372 4.712 4.340 -0.000 0.000 0.272 101 R C -1.388 174.506 176.300 -0.675 0.000 1.032 101 R CA -0.915 54.740 56.100 -0.740 0.000 0.896 101 R CB 0.773 30.506 30.300 -0.944 0.000 1.253 101 R HN 0.143 nan 8.270 nan 0.000 0.461 102 H N 0.144 118.868 119.070 -0.577 0.000 2.764 102 H HA 0.166 4.722 4.556 -0.000 0.000 0.341 102 H C -0.744 174.246 175.328 -0.563 0.000 1.072 102 H CA 0.288 56.091 56.048 -0.408 0.000 1.444 102 H CB 0.679 30.307 29.762 -0.223 0.000 1.458 102 H HN 0.306 nan 8.280 nan 0.000 0.572 103 Y N 0.729 120.967 120.300 -0.103 0.000 2.528 103 Y HA 0.041 4.591 4.550 -0.000 0.000 0.335 103 Y C 0.957 176.838 175.900 -0.032 0.000 1.093 103 Y CA -0.883 57.172 58.100 -0.074 0.000 1.134 103 Y CB 0.851 39.261 38.460 -0.083 0.000 1.253 103 Y HN 0.643 nan 8.280 nan 0.000 0.478 104 N N 1.255 120.046 118.700 0.152 0.000 2.441 104 N HA -0.112 4.628 4.740 -0.000 0.000 0.251 104 N C 0.249 175.791 175.510 0.053 0.000 1.242 104 N CA 0.130 53.225 53.050 0.075 0.000 0.898 104 N CB 0.826 39.367 38.487 0.090 0.000 1.100 104 N HN 0.750 nan 8.380 nan 0.000 0.443 105 D N 1.557 121.912 120.400 -0.076 0.000 2.203 105 D HA -0.250 4.390 4.640 -0.000 0.000 0.199 105 D C 1.596 177.899 176.300 0.004 0.000 0.997 105 D CA 1.513 55.377 54.000 -0.227 0.000 0.863 105 D CB 0.007 40.415 40.800 -0.653 0.000 0.928 105 D HN 0.809 nan 8.370 nan 0.000 0.458 106 E N 0.463 120.682 120.200 0.031 0.000 2.150 106 E HA -0.113 4.237 4.350 -0.000 0.000 0.193 106 E C 2.038 178.662 176.600 0.039 0.000 0.985 106 E CA 0.876 57.301 56.400 0.041 0.000 0.814 106 E CB -0.272 29.454 29.700 0.044 0.000 0.752 106 E HN 0.095 nan 8.360 nan 0.000 0.466 107 V N 1.498 121.490 119.914 0.129 0.000 2.358 107 V HA -0.203 3.917 4.120 -0.000 0.000 0.246 107 V C 2.501 178.663 176.094 0.112 0.000 1.047 107 V CA 1.323 63.721 62.300 0.163 0.000 1.035 107 V CB -0.144 31.805 31.823 0.209 0.000 0.658 107 V HN 0.190 nan 8.190 nan 0.000 0.452 108 V N 0.095 120.081 119.914 0.121 0.000 2.343 108 V HA -0.259 3.861 4.120 -0.000 0.000 0.247 108 V C 2.341 178.523 176.094 0.146 0.000 1.051 108 V CA 2.156 64.539 62.300 0.137 0.000 1.036 108 V CB -0.670 31.268 31.823 0.192 0.000 0.654 108 V HN 0.553 nan 8.190 nan 0.000 0.451 109 D N -0.078 120.396 120.400 0.124 0.000 2.104 109 D HA -0.158 4.481 4.640 -0.000 0.000 0.194 109 D C 2.445 178.738 176.300 -0.012 0.000 0.994 109 D CA 1.378 55.399 54.000 0.035 0.000 0.830 109 D CB -0.165 40.659 40.800 0.039 0.000 0.959 109 D HN 0.400 nan 8.370 nan 0.000 0.452 110 R N -0.461 119.997 120.500 -0.071 0.000 2.092 110 R HA -0.094 4.246 4.340 -0.000 0.000 0.231 110 R C 2.335 178.653 176.300 0.031 0.000 1.119 110 R CA 0.610 56.612 56.100 -0.163 0.000 0.970 110 R CB -0.406 29.581 30.300 -0.522 0.000 0.864 110 R HN 0.188 nan 8.270 nan 0.000 0.440 111 F N 0.994 120.977 119.950 0.054 0.000 2.102 111 F HA -0.201 4.326 4.527 -0.000 0.000 0.298 111 F C 2.073 178.044 175.800 0.285 0.000 1.105 111 F CA 1.293 59.434 58.000 0.236 0.000 1.239 111 F CB -0.171 38.940 39.000 0.184 0.000 0.991 111 F HN -0.284 nan 8.300 nan 0.000 0.474 112 V N 0.499 120.630 119.914 0.362 0.000 2.343 112 V HA -0.333 3.786 4.120 -0.000 0.000 0.247 112 V C 2.028 178.173 176.094 0.085 0.000 1.051 112 V CA 2.306 64.724 62.300 0.197 0.000 1.036 112 V CB -0.829 30.969 31.823 -0.042 0.000 0.654 112 V HN 0.438 nan 8.190 nan 0.000 0.451 113 D N -0.123 120.292 120.400 0.026 0.000 2.104 113 D HA -0.204 4.436 4.640 -0.000 0.000 0.194 113 D C 2.208 178.519 176.300 0.020 0.000 0.994 113 D CA 1.261 55.258 54.000 -0.005 0.000 0.830 113 D CB -0.023 40.745 40.800 -0.053 0.000 0.959 113 D HN 0.147 nan 8.370 nan 0.000 0.452 114 K N 0.201 120.601 120.400 0.001 0.000 2.097 114 K HA 0.005 4.325 4.320 -0.000 0.000 0.205 114 K C 2.381 179.075 176.600 0.156 0.000 1.050 114 K CA 0.565 56.834 56.287 -0.030 0.000 0.938 114 K CB -0.419 31.929 32.500 -0.255 0.000 0.718 114 K HN 0.121 nan 8.250 nan 0.000 0.442 115 S N 1.174 117.018 115.700 0.241 0.000 2.356 115 S HA -0.152 4.318 4.470 -0.000 0.000 0.223 115 S C 2.109 176.834 174.600 0.209 0.000 1.032 115 S CA 1.394 59.742 58.200 0.247 0.000 1.005 115 S CB -0.215 63.226 63.200 0.401 0.000 0.867 115 S HN 0.450 nan 8.310 nan 0.000 0.449 116 A N 1.240 124.253 122.820 0.323 0.000 1.902 116 A HA -0.149 4.171 4.320 -0.000 0.000 0.217 116 A C 2.029 179.673 177.584 0.102 0.000 1.181 116 A CA 1.711 53.904 52.037 0.261 0.000 0.623 116 A CB -0.638 18.496 19.000 0.223 0.000 0.818 116 A HN 0.600 nan 8.150 nan 0.000 0.443 117 E N -0.077 120.162 120.200 0.065 0.000 2.110 117 E HA -0.187 4.162 4.350 -0.000 0.000 0.193 117 E C 1.122 177.724 176.600 0.002 0.000 0.988 117 E CA 1.168 57.578 56.400 0.016 0.000 0.804 117 E CB -0.127 29.566 29.700 -0.012 0.000 0.745 117 E HN 0.573 nan 8.360 nan 0.000 0.458 118 N N -0.030 118.677 118.700 0.011 0.000 2.398 118 N HA 0.067 4.807 4.740 -0.000 0.000 0.188 118 N C 0.307 175.773 175.510 -0.074 0.000 1.122 118 N CA 0.887 53.925 53.050 -0.019 0.000 0.866 118 N CB 1.224 39.735 38.487 0.040 0.000 0.970 118 N HN 0.262 nan 8.380 nan 0.000 0.462 122 V N 2.394 122.234 119.914 -0.123 0.000 2.417 122 V HA 0.477 4.597 4.120 -0.000 0.000 0.291 122 V C -1.010 175.071 176.094 -0.020 0.000 1.024 122 V CA -0.459 61.859 62.300 0.030 0.000 0.861 122 V CB 1.497 33.265 31.823 -0.092 0.000 0.985 122 V HN -0.017 nan 8.190 nan 0.000 0.436 123 F N 3.783 123.832 119.950 0.165 0.000 2.375 123 F HA 0.518 5.045 4.527 -0.000 0.000 0.361 123 F C 0.553 176.450 175.800 0.162 0.000 1.117 123 F CA -0.575 57.523 58.000 0.163 0.000 1.037 123 F CB 1.266 40.363 39.000 0.161 0.000 1.192 123 F HN 0.351 nan 8.300 nan 0.000 0.452 124 R N 3.775 124.434 120.500 0.264 0.000 2.248 124 R HA 0.514 4.854 4.340 -0.000 0.000 0.337 124 R C -1.414 175.036 176.300 0.250 0.000 1.106 124 R CA -0.237 55.987 56.100 0.206 0.000 0.959 124 R CB 0.366 30.721 30.300 0.091 0.000 1.075 124 R HN 0.483 nan 8.270 nan 0.000 0.480 125 V N 7.131 127.188 119.914 0.239 0.000 2.407 125 V HA 0.411 4.531 4.120 -0.000 0.000 0.278 125 V C -0.141 176.099 176.094 0.245 0.000 1.037 125 V CA -0.378 62.048 62.300 0.210 0.000 0.900 125 V CB 0.525 32.422 31.823 0.125 0.000 0.983 125 V HN 0.681 nan 8.190 nan 0.000 0.459 126 F N 2.028 121.985 119.950 0.012 0.000 2.650 126 F HA 0.889 5.416 4.527 -0.000 0.000 0.320 126 F C -1.081 174.711 175.800 -0.014 0.000 1.091 126 F CA -1.139 56.864 58.000 0.005 0.000 0.962 126 F CB 2.150 41.151 39.000 0.002 0.000 1.363 126 F HN 0.440 nan 8.300 nan 0.000 0.482 127 D N 1.633 121.947 120.400 -0.144 0.000 2.896 127 D HA 0.607 5.247 4.640 -0.000 0.000 0.241 127 D C -0.389 175.894 176.300 -0.027 0.000 1.188 127 D CA -0.380 53.466 54.000 -0.256 0.000 0.879 127 D CB 2.220 42.959 40.800 -0.102 0.000 1.553 127 D HN 0.992 nan 8.370 nan 0.000 0.515 131 D N 1.510 121.950 120.400 0.067 0.000 2.365 131 D HA 0.283 4.923 4.640 -0.000 0.000 0.237 131 D C -1.488 174.832 176.300 0.032 0.000 1.190 131 D CA -1.723 52.305 54.000 0.047 0.000 0.867 131 D CB 1.649 42.475 40.800 0.043 0.000 1.050 131 D HN 0.026 nan 8.370 nan 0.000 0.491 132 P HA -0.098 nan 4.420 nan 0.000 0.219 132 P C 1.115 178.423 177.300 0.014 0.000 1.146 132 P CA 0.940 64.056 63.100 0.025 0.000 0.808 132 P CB 0.274 31.989 31.700 0.025 0.000 0.779 133 R N -1.326 119.183 120.500 0.014 0.000 2.120 133 R HA -0.033 4.307 4.340 -0.000 0.000 0.234 133 R C 0.925 177.232 176.300 0.012 0.000 1.123 133 R CA 0.660 56.768 56.100 0.013 0.000 0.975 133 R CB -0.662 29.644 30.300 0.011 0.000 0.866 133 R HN 0.315 nan 8.270 nan 0.000 0.446 137 H N 1.320 120.369 119.070 -0.035 0.000 2.363 137 H HA 0.499 5.055 4.556 -0.000 0.000 0.301 137 H C 1.424 176.725 175.328 -0.045 0.000 1.074 137 H CA 1.677 57.703 56.048 -0.035 0.000 1.354 137 H CB -0.152 29.592 29.762 -0.029 0.000 1.397 137 H HN 0.714 nan 8.280 nan 0.000 0.516 141 A N 0.249 122.881 122.820 -0.313 0.000 1.930 141 A HA 0.180 4.500 4.320 -0.000 0.000 0.217 141 A C 1.997 179.423 177.584 -0.264 0.000 1.175 141 A CA 2.086 53.956 52.037 -0.280 0.000 0.627 141 A CB -0.718 18.115 19.000 -0.278 0.000 0.815 141 A HN 0.823 nan 8.150 nan 0.000 0.443 142 V N 0.392 120.117 119.914 -0.315 0.000 2.358 142 V HA -0.201 3.919 4.120 -0.000 0.000 0.246 142 V C 2.459 178.435 176.094 -0.198 0.000 1.047 142 V CA 2.011 64.072 62.300 -0.398 0.000 1.035 142 V CB -0.519 31.049 31.823 -0.426 0.000 0.658 142 V HN 0.409 nan 8.190 nan 0.000 0.452 143 K N 0.475 120.789 120.400 -0.144 0.000 2.097 143 K HA -0.167 4.152 4.320 -0.000 0.000 0.205 143 K C 2.075 178.627 176.600 -0.080 0.000 1.050 143 K CA 1.275 57.508 56.287 -0.090 0.000 0.938 143 K CB -0.424 32.027 32.500 -0.082 0.000 0.718 143 K HN 0.441 nan 8.250 nan 0.000 0.442 144 K N 0.972 121.311 120.400 -0.102 0.000 2.103 144 K HA -0.080 4.240 4.320 -0.000 0.000 0.207 144 K C 1.775 178.335 176.600 -0.065 0.000 1.048 144 K CA 1.364 57.602 56.287 -0.082 0.000 0.930 144 K CB -0.060 32.381 32.500 -0.099 0.000 0.716 144 K HN 0.074 nan 8.250 nan 0.000 0.444 145 A N 0.156 122.928 122.820 -0.080 0.000 2.235 145 A HA 0.152 4.472 4.320 -0.000 0.000 0.208 145 A C 1.296 178.875 177.584 -0.008 0.000 1.172 145 A CA 0.915 52.925 52.037 -0.044 0.000 0.786 145 A CB -0.503 18.464 19.000 -0.055 0.000 0.804 145 A HN 0.597 nan 8.150 nan 0.000 0.479 146 G N -0.826 107.966 108.800 -0.014 0.000 2.160 146 G HA2 -0.241 3.719 3.960 -0.000 0.000 0.251 146 G HA3 -0.241 3.719 3.960 -0.000 0.000 0.251 146 G C 0.211 175.141 174.900 0.050 0.000 1.008 146 G CA 0.684 45.790 45.100 0.011 0.000 0.724 146 G HN 0.442 nan 8.290 nan 0.000 0.514 147 K N -0.505 119.938 120.400 0.072 0.000 2.267 147 K HA 0.505 4.825 4.320 -0.000 0.000 0.236 147 K C -0.015 176.702 176.600 0.195 0.000 1.030 147 K CA -1.004 55.392 56.287 0.182 0.000 0.930 147 K CB 0.553 33.267 32.500 0.358 0.000 1.182 147 K HN 0.386 nan 8.250 nan 0.000 0.474 148 H N -0.350 118.836 119.070 0.194 0.000 2.723 148 H HA 0.406 4.962 4.556 -0.000 0.000 0.294 148 H C -0.975 174.489 175.328 0.226 0.000 1.079 148 H CA -0.325 55.832 56.048 0.182 0.000 1.411 148 H CB 0.683 30.557 29.762 0.186 0.000 1.439 148 H HN 0.553 nan 8.280 nan 0.000 0.474 149 A N 5.253 128.124 122.820 0.086 0.000 2.252 149 A HA 0.208 4.528 4.320 -0.000 0.000 0.309 149 A C -0.372 177.315 177.584 0.172 0.000 1.285 149 A CA -0.694 51.429 52.037 0.145 0.000 0.900 149 A CB 0.523 19.529 19.000 0.011 0.000 1.157 149 A HN 0.853 nan 8.150 nan 0.000 0.536 150 Q N 2.845 122.824 119.800 0.299 0.000 2.400 150 Q HA 0.483 4.823 4.340 -0.000 0.000 0.255 150 Q C 0.261 176.357 176.000 0.160 0.000 1.008 150 Q CA -0.402 55.554 55.803 0.254 0.000 0.841 150 Q CB 1.065 29.985 28.738 0.303 0.000 1.220 150 Q HN 0.858 nan 8.270 nan 0.000 0.474 151 G N 2.464 111.324 108.800 0.101 0.000 2.403 151 G HA2 0.324 4.284 3.960 -0.000 0.000 0.259 151 G HA3 0.324 4.284 3.960 -0.000 0.000 0.259 151 G C -0.529 174.426 174.900 0.091 0.000 1.244 151 G CA -0.065 45.084 45.100 0.082 0.000 0.849 151 G HN 0.552 nan 8.290 nan 0.000 0.532 152 T N 1.725 116.350 114.554 0.119 0.000 2.856 152 T HA 0.506 4.856 4.350 -0.000 0.000 0.283 152 T C -0.056 174.727 174.700 0.138 0.000 1.008 152 T CA -0.157 62.017 62.100 0.124 0.000 0.997 152 T CB 1.438 70.408 68.868 0.170 0.000 0.992 152 T HN 0.326 nan 8.240 nan 0.000 0.454 153 I N 1.832 122.472 120.570 0.118 0.000 2.382 153 I HA 0.301 4.471 4.170 -0.000 0.000 0.286 153 I C -0.224 175.975 176.117 0.138 0.000 1.002 153 I CA -0.659 60.733 61.300 0.153 0.000 1.135 153 I CB 1.131 39.220 38.000 0.149 0.000 1.288 153 I HN 0.571 nan 8.210 nan 0.000 0.448 154 C N 6.217 125.622 119.300 0.176 0.000 2.482 154 C HA 0.176 4.636 4.460 -0.000 0.000 0.378 154 C C 0.182 175.255 174.990 0.138 0.000 1.284 154 C CA -0.373 58.729 59.018 0.140 0.000 1.826 154 C CB -0.856 26.976 27.740 0.153 0.000 2.473 154 C HN 0.531 nan 8.230 nan 0.000 0.562 155 Y N 3.087 123.365 120.300 -0.036 0.000 2.319 155 Y HA 0.507 5.057 4.550 -0.000 0.000 0.328 155 Y C 0.647 176.530 175.900 -0.029 0.000 1.133 155 Y CA 0.866 58.905 58.100 -0.101 0.000 1.265 155 Y CB 0.812 39.167 38.460 -0.175 0.000 1.218 155 Y HN 0.736 nan 8.280 nan 0.000 0.508 156 T N 5.871 119.939 114.554 -0.809 0.000 2.762 156 T HA 0.586 4.935 4.350 -0.000 0.000 0.301 156 T C -1.572 172.699 174.700 -0.714 0.000 1.299 156 T CA -0.731 60.994 62.100 -0.625 0.000 1.005 156 T CB 0.716 69.315 68.868 -0.448 0.000 1.377 156 T HN 0.537 nan 8.240 nan 0.000 0.504 157 I N 3.000 123.369 120.570 -0.334 0.000 2.406 157 I HA 0.642 4.812 4.170 -0.000 0.000 0.290 157 I C -0.233 175.838 176.117 -0.076 0.000 0.999 157 I CA -0.411 60.803 61.300 -0.143 0.000 1.124 157 I CB 1.769 39.784 38.000 0.025 0.000 1.289 157 I HN 0.780 nan 8.210 nan 0.000 0.441 158 S N 5.202 120.876 115.700 -0.044 0.000 2.595 158 S HA 0.441 4.911 4.470 -0.000 0.000 0.270 158 S C -2.611 171.849 174.600 -0.233 0.000 1.145 158 S CA -0.941 57.190 58.200 -0.115 0.000 0.825 158 S CB 1.680 64.848 63.200 -0.052 0.000 1.107 158 S HN 0.275 nan 8.310 nan 0.000 0.461 159 P HA -0.017 nan 4.420 nan 0.000 0.221 159 P C 1.283 178.362 177.300 -0.368 0.000 1.145 159 P CA 1.440 64.303 63.100 -0.395 0.000 0.795 159 P CB -0.101 31.323 31.700 -0.461 0.000 0.775 160 V N -6.306 113.316 119.914 -0.487 0.000 3.578 160 V HA 0.224 4.344 4.120 -0.000 0.000 0.290 160 V C 0.266 176.084 176.094 -0.460 0.000 1.376 160 V CA -0.097 61.970 62.300 -0.388 0.000 1.083 160 V CB -1.336 30.277 31.823 -0.349 0.000 0.911 160 V HN 0.005 nan 8.190 nan 0.000 0.433 161 H N 2.374 121.289 119.070 -0.258 0.000 2.517 161 H HA 0.727 5.283 4.556 -0.000 0.000 0.317 161 H C 0.570 175.749 175.328 -0.248 0.000 1.080 161 H CA 0.823 56.683 56.048 -0.313 0.000 1.301 161 H CB 1.422 31.022 29.762 -0.270 0.000 1.425 161 H HN 0.587 nan 8.280 nan 0.000 0.471 162 T N -1.234 113.164 114.554 -0.261 0.000 2.841 162 T HA 0.230 4.580 4.350 -0.000 0.000 0.296 162 T C 0.922 175.605 174.700 -0.028 0.000 1.166 162 T CA -0.843 61.209 62.100 -0.081 0.000 1.007 162 T CB 0.862 69.684 68.868 -0.076 0.000 1.253 162 T HN 0.220 nan 8.240 nan 0.000 0.511 163 V N 0.866 120.864 119.914 0.141 0.000 2.287 163 V HA -0.144 3.976 4.120 -0.000 0.000 0.248 163 V C 2.791 178.969 176.094 0.141 0.000 1.053 163 V CA 2.534 64.973 62.300 0.231 0.000 1.027 163 V CB -0.902 31.022 31.823 0.168 0.000 0.646 163 V HN 1.074 nan 8.190 nan 0.000 0.447 164 E N 0.189 120.421 120.200 0.054 0.000 2.110 164 E HA -0.187 4.163 4.350 -0.000 0.000 0.193 164 E C 2.247 178.850 176.600 0.006 0.000 0.988 164 E CA 1.347 57.765 56.400 0.030 0.000 0.804 164 E CB -0.423 29.278 29.700 0.002 0.000 0.745 164 E HN 0.596 nan 8.360 nan 0.000 0.458 165 G N -0.457 108.290 108.800 -0.088 0.000 2.408 165 G HA2 -0.249 3.711 3.960 -0.000 0.000 0.217 165 G HA3 -0.249 3.711 3.960 -0.000 0.000 0.217 165 G C 1.125 175.969 174.900 -0.093 0.000 1.150 165 G CA 0.825 45.826 45.100 -0.165 0.000 0.776 165 G HN 0.341 nan 8.290 nan 0.000 0.542 166 Y N 0.087 120.452 120.300 0.108 0.000 2.263 166 Y HA -0.056 4.494 4.550 -0.000 0.000 0.292 166 Y C 2.997 178.973 175.900 0.127 0.000 1.130 166 Y CA 0.349 58.528 58.100 0.131 0.000 1.179 166 Y CB -0.078 38.479 38.460 0.162 0.000 0.998 166 Y HN 0.037 nan 8.280 nan 0.000 0.532 167 V N 0.687 120.763 119.914 0.271 0.000 2.407 167 V HA -0.324 3.796 4.120 -0.000 0.000 0.248 167 V C 2.333 178.597 176.094 0.284 0.000 1.055 167 V CA 2.081 64.543 62.300 0.270 0.000 1.049 167 V CB -0.517 31.411 31.823 0.176 0.000 0.662 167 V HN 0.356 nan 8.190 nan 0.000 0.455 168 K N -0.083 120.424 120.400 0.178 0.000 2.026 168 K HA -0.148 4.172 4.320 -0.000 0.000 0.208 168 K C 2.234 178.906 176.600 0.120 0.000 1.048 168 K CA 1.513 57.885 56.287 0.142 0.000 0.929 168 K CB -0.200 32.341 32.500 0.068 0.000 0.713 168 K HN 0.381 nan 8.250 nan 0.000 0.439 169 L N 0.676 121.970 121.223 0.120 0.000 2.046 169 L HA -0.172 4.167 4.340 -0.000 0.000 0.208 169 L C 2.598 179.507 176.870 0.065 0.000 1.077 169 L CA 1.317 56.220 54.840 0.105 0.000 0.747 169 L CB -0.496 41.663 42.059 0.167 0.000 0.896 169 L HN 0.363 nan 8.230 nan 0.000 0.432 170 A N -0.091 122.776 122.820 0.077 0.000 1.908 170 A HA -0.193 4.126 4.320 -0.000 0.000 0.218 170 A C 2.310 179.732 177.584 -0.269 0.000 1.181 170 A CA 1.849 53.856 52.037 -0.049 0.000 0.627 170 A CB -1.264 17.741 19.000 0.009 0.000 0.818 170 A HN 0.498 nan 8.150 nan 0.000 0.445 171 G N -1.039 107.605 108.800 -0.260 0.000 2.418 171 G HA2 -0.214 3.746 3.960 -0.000 0.000 0.217 171 G HA3 -0.214 3.746 3.960 -0.000 0.000 0.217 171 G C 1.594 176.404 174.900 -0.149 0.000 1.158 171 G CA 0.971 45.858 45.100 -0.356 0.000 0.771 171 G HN 0.654 nan 8.290 nan 0.000 0.545 172 Q N -0.307 119.464 119.800 -0.050 0.000 2.119 172 Q HA 0.081 4.421 4.340 -0.000 0.000 0.201 172 Q C 2.613 178.589 176.000 -0.041 0.000 0.972 172 Q CA 0.713 56.502 55.803 -0.023 0.000 0.847 172 Q CB -0.199 28.544 28.738 0.008 0.000 0.903 172 Q HN 0.439 nan 8.270 nan 0.000 0.433 173 L N 0.097 121.287 121.223 -0.054 0.000 2.072 173 L HA -0.167 4.173 4.340 -0.000 0.000 0.205 173 L C 2.220 179.044 176.870 -0.077 0.000 1.079 173 L CA 0.841 55.653 54.840 -0.045 0.000 0.752 173 L CB -0.342 41.700 42.059 -0.027 0.000 0.906 173 L HN 0.243 nan 8.230 nan 0.000 0.436 174 L N -0.810 120.328 121.223 -0.142 0.000 2.131 174 L HA -0.135 4.205 4.340 -0.000 0.000 0.210 174 L C 0.934 177.748 176.870 -0.093 0.000 1.092 174 L CA 0.551 55.304 54.840 -0.146 0.000 0.759 174 L CB -0.513 41.392 42.059 -0.255 0.000 0.903 174 L HN 0.258 nan 8.230 nan 0.000 0.435 178 A N 0.623 123.409 122.820 -0.058 0.000 2.546 178 A HA 0.428 4.747 4.320 -0.000 0.000 0.243 178 A C 1.032 178.560 177.584 -0.092 0.000 1.063 178 A CA 0.694 52.697 52.037 -0.057 0.000 0.757 178 A CB 0.329 19.308 19.000 -0.036 0.000 0.991 178 A HN 0.170 nan 8.150 nan 0.000 0.503 179 D N 0.252 120.552 120.400 -0.165 0.000 2.289 179 D HA 0.045 4.685 4.640 -0.000 0.000 0.207 179 D C 0.658 176.883 176.300 -0.124 0.000 0.966 179 D CA 1.612 55.451 54.000 -0.268 0.000 0.868 179 D CB 0.187 40.549 40.800 -0.730 0.000 0.943 179 D HN 0.688 nan 8.370 nan 0.000 0.514 180 S N -0.461 115.237 115.700 -0.004 0.000 2.588 180 S HA 0.514 4.983 4.470 -0.000 0.000 0.269 180 S C -1.244 173.392 174.600 0.061 0.000 1.157 180 S CA -0.976 57.280 58.200 0.092 0.000 0.824 180 S CB 2.048 65.410 63.200 0.269 0.000 1.126 180 S HN -0.126 nan 8.310 nan 0.000 0.464 181 I N 1.416 121.999 120.570 0.022 0.000 2.433 181 I HA 0.685 4.855 4.170 -0.000 0.000 0.292 181 I C 0.194 176.316 176.117 0.009 0.000 1.001 181 I CA -0.717 60.591 61.300 0.014 0.000 1.119 181 I CB 1.253 39.247 38.000 -0.010 0.000 1.289 181 I HN 1.030 nan 8.210 nan 0.000 0.438 182 A N 6.543 129.379 122.820 0.027 0.000 2.318 182 A HA 0.699 5.019 4.320 -0.000 0.000 0.324 182 A C -0.719 176.872 177.584 0.012 0.000 1.170 182 A CA -0.389 51.654 52.037 0.011 0.000 0.810 182 A CB 1.352 20.364 19.000 0.020 0.000 1.198 182 A HN 0.583 nan 8.150 nan 0.000 0.484 188 A N -0.683 122.130 122.820 -0.012 0.000 2.846 188 A HA -0.186 4.134 4.320 -0.000 0.000 0.287 188 A C 0.881 178.501 177.584 0.060 0.000 1.469 188 A CA 1.288 53.341 52.037 0.027 0.000 0.757 188 A CB -2.424 16.577 19.000 0.001 0.000 1.033 188 A HN 1.075 nan 8.150 nan 0.000 0.516 189 L N -1.469 119.836 121.223 0.137 0.000 2.509 189 L HA 0.186 4.526 4.340 -0.000 0.000 0.222 189 L C 1.054 178.210 176.870 0.477 0.000 1.123 189 L CA 0.142 55.164 54.840 0.304 0.000 0.856 189 L CB 0.107 42.335 42.059 0.282 0.000 0.985 189 L HN 0.606 nan 8.230 nan 0.000 0.456 190 L N 1.712 123.051 121.223 0.194 0.000 2.385 190 L HA 0.118 4.458 4.340 -0.000 0.000 0.281 190 L C 0.309 177.170 176.870 -0.016 0.000 1.106 190 L CA 0.445 55.189 54.840 -0.161 0.000 0.856 190 L CB -0.070 41.701 42.059 -0.480 0.000 1.186 190 L HN -0.023 nan 8.230 nan 0.000 0.453 191 K N 5.908 126.317 120.400 0.015 0.000 2.098 191 K HA 0.318 4.638 4.320 -0.000 0.000 0.244 191 K C -1.719 174.856 176.600 -0.041 0.000 1.014 191 K CA -1.466 54.813 56.287 -0.014 0.000 0.917 191 K CB 0.463 32.923 32.500 -0.067 0.000 1.072 191 K HN 0.317 nan 8.250 nan 0.000 0.477 192 P HA -0.227 nan 4.420 nan 0.000 0.215 192 P C 1.178 178.480 177.300 0.004 0.000 1.157 192 P CA 1.378 64.465 63.100 -0.021 0.000 0.874 192 P CB 0.278 31.962 31.700 -0.028 0.000 0.790 193 Q N -0.748 119.050 119.800 -0.004 0.000 2.079 193 Q HA -0.082 4.258 4.340 -0.000 0.000 0.200 193 Q C -0.664 175.382 176.000 0.077 0.000 0.974 193 Q CA 2.307 58.126 55.803 0.026 0.000 0.840 193 Q CB -1.936 26.802 28.738 -0.001 0.000 0.898 193 Q HN 0.191 nan 8.270 nan 0.000 0.430 194 P HA -0.102 nan 4.420 nan 0.000 0.217 194 P C 0.614 177.908 177.300 -0.010 0.000 1.150 194 P CA 1.968 65.101 63.100 0.055 0.000 0.832 194 P CB -0.263 31.479 31.700 0.070 0.000 0.787 195 A N -1.113 121.670 122.820 -0.062 0.000 1.865 195 A HA -0.257 4.063 4.320 -0.000 0.000 0.217 195 A C 2.312 179.884 177.584 -0.020 0.000 1.191 195 A CA 1.720 53.698 52.037 -0.099 0.000 0.623 195 A CB -1.966 16.978 19.000 -0.092 0.000 0.826 195 A HN 0.177 nan 8.150 nan 0.000 0.444 196 Y N 1.091 121.351 120.300 -0.067 0.000 2.097 196 Y HA -0.260 4.290 4.550 -0.000 0.000 0.282 196 Y C 2.005 177.891 175.900 -0.023 0.000 1.152 196 Y CA 2.253 60.326 58.100 -0.045 0.000 1.136 196 Y CB -0.219 38.222 38.460 -0.032 0.000 0.975 196 Y HN 0.365 nan 8.280 nan 0.000 0.498 197 D N 0.295 120.807 120.400 0.187 0.000 2.117 197 D HA -0.201 4.439 4.640 -0.000 0.000 0.197 197 D C 2.268 178.582 176.300 0.023 0.000 0.987 197 D CA 1.968 56.040 54.000 0.119 0.000 0.829 197 D CB -0.367 40.526 40.800 0.154 0.000 0.961 197 D HN 0.472 nan 8.370 nan 0.000 0.460 198 I N 0.589 121.174 120.570 0.025 0.000 2.233 198 I HA -0.193 3.977 4.170 -0.000 0.000 0.243 198 I C 2.188 178.290 176.117 -0.025 0.000 1.093 198 I CA 0.461 61.782 61.300 0.035 0.000 1.380 198 I CB -0.022 37.989 38.000 0.017 0.000 1.067 198 I HN -0.038 nan 8.210 nan 0.000 0.413 199 I N 0.912 121.426 120.570 -0.093 0.000 2.226 199 I HA -0.272 3.898 4.170 -0.000 0.000 0.245 199 I C 2.510 178.542 176.117 -0.142 0.000 1.100 199 I CA 1.563 62.793 61.300 -0.118 0.000 1.374 199 I CB -1.121 36.783 38.000 -0.160 0.000 1.057 199 I HN 0.208 nan 8.210 nan 0.000 0.413 200 K N 1.605 121.862 120.400 -0.239 0.000 2.057 200 K HA -0.046 4.274 4.320 -0.000 0.000 0.206 200 K C 2.119 178.651 176.600 -0.112 0.000 1.050 200 K CA 1.656 57.792 56.287 -0.251 0.000 0.935 200 K CB -0.405 31.835 32.500 -0.434 0.000 0.715 200 K HN 0.230 nan 8.250 nan 0.000 0.439 201 A N 0.454 123.238 122.820 -0.060 0.000 1.930 201 A HA -0.067 4.253 4.320 -0.000 0.000 0.217 201 A C 2.232 179.817 177.584 0.001 0.000 1.175 201 A CA 1.518 53.546 52.037 -0.016 0.000 0.627 201 A CB -0.585 18.431 19.000 0.028 0.000 0.815 201 A HN 0.330 nan 8.150 nan 0.000 0.443 202 I N -0.648 119.950 120.570 0.047 0.000 2.202 202 I HA -0.220 3.950 4.170 -0.000 0.000 0.242 202 I C 2.367 178.556 176.117 0.119 0.000 1.091 202 I CA 1.137 62.527 61.300 0.149 0.000 1.368 202 I CB -0.232 37.857 38.000 0.148 0.000 1.058 202 I HN 0.171 nan 8.210 nan 0.000 0.410 203 K N 0.608 121.027 120.400 0.032 0.000 2.057 203 K HA -0.176 4.144 4.320 -0.000 0.000 0.207 203 K C 1.649 178.241 176.600 -0.012 0.000 1.049 203 K CA 1.436 57.730 56.287 0.012 0.000 0.931 203 K CB -0.519 31.960 32.500 -0.035 0.000 0.714 203 K HN 0.309 nan 8.250 nan 0.000 0.440 204 D N 0.022 120.395 120.400 -0.044 0.000 2.178 204 D HA -0.075 4.565 4.640 -0.000 0.000 0.202 204 D C 1.702 177.937 176.300 -0.110 0.000 0.974 204 D CA 1.151 55.115 54.000 -0.062 0.000 0.841 204 D CB -0.022 40.743 40.800 -0.059 0.000 0.953 204 D HN 0.184 nan 8.370 nan 0.000 0.478 205 T N -0.794 113.647 114.554 -0.188 0.000 2.894 205 T HA -0.050 4.300 4.350 -0.000 0.000 0.258 205 T C 1.356 175.720 174.700 -0.560 0.000 1.043 205 T CA 0.695 62.536 62.100 -0.431 0.000 1.141 205 T CB -0.078 68.391 68.868 -0.666 0.000 0.873 205 T HN 0.243 nan 8.240 nan 0.000 0.449 206 Y N 0.688 120.987 120.300 -0.000 0.000 2.467 206 Y HA 0.477 5.027 4.550 -0.000 0.000 0.250 206 Y C 1.288 177.186 175.900 -0.003 0.000 1.155 206 Y CA -0.183 57.917 58.100 0.001 0.000 1.249 206 Y CB 0.807 39.269 38.460 0.003 0.000 1.146 206 Y HN 0.323 nan 8.280 nan 0.000 0.524 207 G N 0.428 109.275 108.800 0.079 0.000 2.617 207 G HA2 -0.167 3.793 3.960 -0.000 0.000 0.686 207 G HA3 -0.167 3.793 3.960 -0.000 0.000 0.686 207 G C -0.075 174.851 174.900 0.043 0.000 1.214 207 G CA -0.790 44.340 45.100 0.050 0.000 0.796 207 G HN -0.046 nan 8.290 nan 0.000 0.654 208 Q N 0.328 120.141 119.800 0.022 0.000 2.364 208 Q HA -0.103 4.237 4.340 -0.000 0.000 0.209 208 Q C 2.499 178.508 176.000 0.015 0.000 0.977 208 Q CA 1.867 57.678 55.803 0.012 0.000 0.885 208 Q CB -0.163 28.580 28.738 0.008 0.000 0.941 208 Q HN 0.927 nan 8.270 nan 0.000 0.464 209 K N -0.110 120.305 120.400 0.025 0.000 2.432 209 K HA 0.042 4.362 4.320 -0.000 0.000 0.196 209 K C 0.175 176.788 176.600 0.022 0.000 1.038 209 K CA 0.444 56.746 56.287 0.024 0.000 0.986 209 K CB -0.070 32.447 32.500 0.029 0.000 0.782 209 K HN -0.191 nan 8.250 nan 0.000 0.485 210 T N 2.852 117.424 114.554 0.031 0.000 2.761 210 T HA -0.041 4.309 4.350 -0.000 0.000 0.287 210 T C -0.425 174.273 174.700 -0.004 0.000 0.931 210 T CA -0.047 62.068 62.100 0.025 0.000 1.164 210 T CB 0.894 69.799 68.868 0.063 0.000 0.876 210 T HN 0.286 nan 8.240 nan 0.000 0.534 211 Q N 4.071 123.862 119.800 -0.014 0.000 2.295 211 Q HA 0.404 4.744 4.340 -0.000 0.000 0.259 211 Q C -0.952 175.008 176.000 -0.066 0.000 0.976 211 Q CA -0.224 55.549 55.803 -0.051 0.000 0.923 211 Q CB 0.334 29.050 28.738 -0.036 0.000 1.185 211 Q HN 0.642 nan 8.270 nan 0.000 0.410 212 I N 4.064 124.572 120.570 -0.103 0.000 2.465 212 I HA 0.350 4.520 4.170 -0.000 0.000 0.291 212 I C -0.524 175.502 176.117 -0.152 0.000 1.014 212 I CA -0.694 60.547 61.300 -0.098 0.000 1.093 212 I CB 1.998 39.952 38.000 -0.076 0.000 1.267 212 I HN 0.626 nan 8.210 nan 0.000 0.431 213 N N 5.934 124.551 118.700 -0.138 0.000 2.392 213 N HA 0.479 5.219 4.740 -0.000 0.000 0.283 213 N C -1.381 174.080 175.510 -0.082 0.000 1.003 213 N CA -0.734 52.223 53.050 -0.155 0.000 0.892 213 N CB 2.758 41.145 38.487 -0.166 0.000 1.193 213 N HN 0.259 nan 8.380 nan 0.000 0.487 214 L N 2.625 123.801 121.223 -0.078 0.000 2.296 214 L HA 0.323 4.663 4.340 -0.000 0.000 0.286 214 L C -0.809 176.062 176.870 0.002 0.000 1.023 214 L CA -0.473 54.337 54.840 -0.049 0.000 0.812 214 L CB 0.624 42.631 42.059 -0.086 0.000 1.223 214 L HN 0.565 nan 8.230 nan 0.000 0.421 215 H N 4.440 123.473 119.070 -0.061 0.000 2.718 215 H HA 0.548 5.104 4.556 -0.000 0.000 0.295 215 H C -1.369 173.972 175.328 0.023 0.000 1.051 215 H CA -0.338 55.691 56.048 -0.032 0.000 1.260 215 H CB 0.705 30.449 29.762 -0.029 0.000 1.403 215 H HN 0.761 nan 8.280 nan 0.000 0.488 216 C N 5.235 124.391 119.300 -0.240 0.000 2.455 216 C HA 0.360 4.820 4.460 -0.000 0.000 0.320 216 C C 0.091 174.985 174.990 -0.159 0.000 1.226 216 C CA -0.712 58.236 59.018 -0.117 0.000 1.569 216 C CB 0.817 28.511 27.740 -0.077 0.000 2.200 216 C HN 0.874 nan 8.230 nan 0.000 0.491 217 H N 0.813 119.772 119.070 -0.185 0.000 2.505 217 H HA 0.221 4.777 4.556 -0.000 0.000 0.358 217 H C 0.709 175.939 175.328 -0.163 0.000 1.304 217 H CA 0.276 56.172 56.048 -0.253 0.000 1.393 217 H CB 1.284 30.889 29.762 -0.262 0.000 1.591 217 H HN 0.732 nan 8.280 nan 0.000 0.595 218 S N -0.726 114.924 115.700 -0.083 0.000 2.602 218 S HA 0.010 4.480 4.470 -0.000 0.000 0.240 218 S C 1.215 175.800 174.600 -0.026 0.000 0.992 218 S CA -0.281 57.892 58.200 -0.045 0.000 0.971 218 S CB -0.073 63.092 63.200 -0.057 0.000 0.855 218 S HN 0.549 nan 8.310 nan 0.000 0.481 219 T N 3.019 117.558 114.554 -0.027 0.000 2.699 219 T HA -0.161 4.189 4.350 -0.000 0.000 0.268 219 T C 2.012 176.689 174.700 -0.038 0.000 1.036 219 T CA 2.355 64.431 62.100 -0.040 0.000 1.147 219 T CB -0.863 67.967 68.868 -0.063 0.000 0.862 219 T HN 0.818 nan 8.240 nan 0.000 0.446 220 T N -1.669 112.868 114.554 -0.028 0.000 3.081 220 T HA 0.438 4.788 4.350 -0.000 0.000 0.250 220 T C 1.814 176.566 174.700 0.086 0.000 1.100 220 T CA 0.631 62.735 62.100 0.006 0.000 1.038 220 T CB -0.009 68.855 68.868 -0.006 0.000 0.962 220 T HN 0.572 nan 8.240 nan 0.000 0.516 221 G N 1.109 109.943 108.800 0.056 0.000 2.162 221 G HA2 -0.316 3.644 3.960 -0.000 0.000 0.260 221 G HA3 -0.316 3.644 3.960 -0.000 0.000 0.260 221 G C 0.841 175.782 174.900 0.067 0.000 0.976 221 G CA 0.704 45.836 45.100 0.053 0.000 0.655 221 G HN 1.417 nan 8.290 nan 0.000 0.533 222 V N -2.267 117.707 119.914 0.099 0.000 3.661 222 V HA 0.333 4.453 4.120 -0.000 0.000 0.271 222 V C 2.273 178.396 176.094 0.049 0.000 1.315 222 V CA 1.889 64.238 62.300 0.081 0.000 1.072 222 V CB -0.001 31.893 31.823 0.118 0.000 0.830 222 V HN 0.815 nan 8.190 nan 0.000 0.443 223 T N -2.525 112.054 114.554 0.042 0.000 3.055 223 T HA -0.033 4.317 4.350 -0.000 0.000 0.265 223 T C 1.596 176.289 174.700 -0.010 0.000 1.111 223 T CA 1.399 63.504 62.100 0.009 0.000 1.118 223 T CB -0.200 68.668 68.868 -0.001 0.000 0.909 223 T HN 0.654 nan 8.240 nan 0.000 0.501 224 E N 0.716 120.914 120.200 -0.003 0.000 2.152 224 E HA -0.066 4.284 4.350 -0.000 0.000 0.192 224 E C 1.899 178.494 176.600 -0.008 0.000 0.983 224 E CA 0.675 57.070 56.400 -0.008 0.000 0.818 224 E CB -0.085 29.616 29.700 0.001 0.000 0.758 224 E HN 0.428 nan 8.360 nan 0.000 0.467 225 V N 0.450 120.361 119.914 -0.004 0.000 2.548 225 V HA -0.186 3.934 4.120 -0.000 0.000 0.249 225 V C 2.235 178.320 176.094 -0.014 0.000 1.055 225 V CA 1.656 63.953 62.300 -0.006 0.000 1.065 225 V CB -0.219 31.600 31.823 -0.005 0.000 0.681 225 V HN 0.224 nan 8.190 nan 0.000 0.462 226 S N -0.220 115.468 115.700 -0.020 0.000 2.382 226 S HA -0.028 4.442 4.470 -0.000 0.000 0.228 226 S C 0.969 175.542 174.600 -0.045 0.000 1.027 226 S CA 0.719 58.898 58.200 -0.034 0.000 0.991 226 S CB -0.267 62.903 63.200 -0.050 0.000 0.823 226 S HN 0.272 nan 8.310 nan 0.000 0.469 230 A N 1.579 124.383 122.820 -0.027 0.000 1.930 230 A HA 0.017 4.337 4.320 -0.000 0.000 0.217 230 A C 2.105 179.606 177.584 -0.139 0.000 1.175 230 A CA 1.335 53.321 52.037 -0.085 0.000 0.627 230 A CB -0.512 18.426 19.000 -0.104 0.000 0.815 230 A HN 0.202 nan 8.150 nan 0.000 0.443 231 I N -0.406 120.054 120.570 -0.183 0.000 2.315 231 I HA -0.232 3.938 4.170 -0.000 0.000 0.248 231 I C 2.367 178.239 176.117 -0.408 0.000 1.117 231 I CA 1.392 62.485 61.300 -0.345 0.000 1.404 231 I CB -0.363 37.368 38.000 -0.448 0.000 1.071 231 I HN 0.413 nan 8.210 nan 0.000 0.419 232 E N 0.878 120.952 120.200 -0.210 0.000 2.153 232 E HA -0.169 4.180 4.350 -0.000 0.000 0.194 232 E C 2.119 178.747 176.600 0.045 0.000 0.988 232 E CA 1.144 57.548 56.400 0.007 0.000 0.811 232 E CB -0.125 29.691 29.700 0.195 0.000 0.746 232 E HN 0.502 nan 8.360 nan 0.000 0.466 233 A N 0.114 122.883 122.820 -0.085 0.000 2.208 233 A HA 0.243 4.562 4.320 -0.000 0.000 0.209 233 A C 1.661 179.121 177.584 -0.207 0.000 1.161 233 A CA 0.866 52.703 52.037 -0.333 0.000 0.782 233 A CB -0.008 18.662 19.000 -0.550 0.000 0.816 233 A HN 0.331 nan 8.150 nan 0.000 0.477 234 G N -1.636 107.073 108.800 -0.151 0.000 2.154 234 G HA2 -0.108 3.852 3.960 -0.000 0.000 0.186 234 G HA3 -0.108 3.852 3.960 -0.000 0.000 0.186 234 G C 0.245 175.072 174.900 -0.122 0.000 1.000 234 G CA 0.006 45.038 45.100 -0.113 0.000 0.664 234 G HN 1.005 nan 8.290 nan 0.000 0.513 235 V N 0.894 120.719 119.914 -0.149 0.000 2.763 235 V HA 0.204 4.324 4.120 -0.000 0.000 0.306 235 V C 1.371 177.377 176.094 -0.148 0.000 1.059 235 V CA 1.215 63.429 62.300 -0.143 0.000 1.138 235 V CB 0.797 32.533 31.823 -0.145 0.000 0.940 235 V HN 0.387 nan 8.190 nan 0.000 0.489 236 D N 3.697 124.001 120.400 -0.161 0.000 2.216 236 D HA 0.078 4.718 4.640 -0.000 0.000 0.208 236 D C -0.021 176.136 176.300 -0.239 0.000 0.960 236 D CA 1.101 54.988 54.000 -0.189 0.000 0.861 236 D CB 0.693 41.360 40.800 -0.222 0.000 0.985 236 D HN 0.383 nan 8.370 nan 0.000 0.493 237 V N 1.257 121.012 119.914 -0.266 0.000 2.888 237 V HA 0.311 4.430 4.120 -0.000 0.000 0.309 237 V C -0.363 175.633 176.094 -0.163 0.000 1.114 237 V CA -0.975 61.170 62.300 -0.259 0.000 0.940 237 V CB 2.652 34.192 31.823 -0.471 0.000 1.021 237 V HN -0.014 nan 8.190 nan 0.000 0.426 238 V N -0.645 119.209 119.914 -0.099 0.000 2.823 238 V HA 0.780 4.900 4.120 -0.000 0.000 0.312 238 V C -1.054 175.010 176.094 -0.050 0.000 1.072 238 V CA -0.714 61.541 62.300 -0.076 0.000 0.937 238 V CB 2.121 33.899 31.823 -0.074 0.000 1.013 238 V HN 0.736 nan 8.190 nan 0.000 0.430 239 D N 2.850 123.214 120.400 -0.060 0.000 2.210 239 D HA 0.708 5.347 4.640 -0.000 0.000 0.249 239 D C 0.406 176.617 176.300 -0.148 0.000 1.078 239 D CA 0.253 54.202 54.000 -0.086 0.000 0.875 239 D CB 1.861 42.643 40.800 -0.029 0.000 1.175 239 D HN 1.117 nan 8.370 nan 0.000 0.440 240 T N -2.043 112.414 114.554 -0.163 0.000 2.787 240 T HA 0.836 5.186 4.350 -0.000 0.000 0.297 240 T C -1.125 173.454 174.700 -0.202 0.000 1.221 240 T CA -1.069 60.946 62.100 -0.141 0.000 1.006 240 T CB 1.663 70.506 68.868 -0.041 0.000 1.328 240 T HN 0.312 nan 8.240 nan 0.000 0.509 241 A N 0.954 123.694 122.820 -0.133 0.000 2.371 241 A HA 0.751 5.071 4.320 -0.000 0.000 0.311 241 A C -0.322 177.227 177.584 -0.059 0.000 1.068 241 A CA -0.849 51.101 52.037 -0.145 0.000 0.744 241 A CB 0.780 19.721 19.000 -0.098 0.000 1.239 241 A HN 1.007 nan 8.150 nan 0.000 0.435 242 I N 2.249 122.782 120.570 -0.062 0.000 2.948 242 I HA -0.098 4.071 4.170 -0.000 0.000 0.303 242 I C 1.933 178.068 176.117 0.030 0.000 1.224 242 I CA 1.447 62.762 61.300 0.025 0.000 1.442 242 I CB 0.810 38.846 38.000 0.060 0.000 1.328 242 I HN 0.867 nan 8.210 nan 0.000 0.578 243 S N 3.625 119.363 115.700 0.065 0.000 2.402 243 S HA -0.132 4.338 4.470 -0.000 0.000 0.233 243 S C 0.990 175.623 174.600 0.056 0.000 1.030 243 S CA 0.866 59.102 58.200 0.059 0.000 1.003 243 S CB -0.963 62.282 63.200 0.075 0.000 0.813 243 S HN 0.828 nan 8.310 nan 0.000 0.477 247 L N -0.169 121.041 121.223 -0.023 0.000 0.640 247 L HA 0.165 4.505 4.340 -0.000 0.000 0.356 247 L C 1.249 178.095 176.870 -0.041 0.000 0.995 247 L CA 0.611 55.434 54.840 -0.028 0.000 1.223 247 L CB -1.472 40.584 42.059 -0.005 0.000 0.095 247 L HN 2.535 nan 8.230 nan 0.000 0.099 248 G N -0.303 108.478 108.800 -0.030 0.000 2.547 248 G HA2 -0.247 3.713 3.960 -0.000 0.000 0.271 248 G HA3 -0.247 3.713 3.960 -0.000 0.000 0.271 248 G C -2.095 172.776 174.900 -0.049 0.000 1.209 248 G CA 0.252 45.335 45.100 -0.028 0.000 0.959 248 G HN 0.569 nan 8.290 nan 0.000 0.563 249 P HA 0.180 nan 4.420 nan 0.000 0.242 249 P C 1.404 178.667 177.300 -0.062 0.000 1.197 249 P CA 1.702 64.782 63.100 -0.034 0.000 0.765 249 P CB -0.124 31.564 31.700 -0.020 0.000 0.936 250 G N -0.870 107.822 108.800 -0.180 0.000 3.086 250 G HA2 0.209 4.168 3.960 -0.000 0.000 0.159 250 G HA3 0.209 4.168 3.960 -0.000 0.000 0.159 250 G C -0.625 173.760 174.900 -0.858 0.000 1.654 250 G CA -0.019 44.807 45.100 -0.457 0.000 1.078 250 G HN 0.165 nan 8.290 nan 0.000 0.558 251 H N -1.475 117.462 119.070 -0.223 0.000 2.908 251 H HA 0.393 4.949 4.556 -0.000 0.000 0.350 251 H C -0.324 174.915 175.328 -0.148 0.000 1.217 251 H CA -1.006 54.884 56.048 -0.263 0.000 1.168 251 H CB 0.831 30.379 29.762 -0.357 0.000 1.891 251 H HN 0.228 nan 8.280 nan 0.000 0.566 252 N N 2.135 120.833 118.700 -0.003 0.000 2.508 252 N HA 0.108 4.848 4.740 -0.000 0.000 0.264 252 N C -2.502 173.009 175.510 0.003 0.000 1.216 252 N CA -1.106 51.939 53.050 -0.008 0.000 0.943 252 N CB 0.376 38.852 38.487 -0.017 0.000 1.113 252 N HN 0.324 nan 8.380 nan 0.000 0.447 253 P HA 0.106 nan 4.420 nan 0.000 0.271 253 P C 0.612 177.937 177.300 0.041 0.000 1.226 253 P CA -0.067 63.051 63.100 0.029 0.000 0.765 253 P CB 0.496 32.220 31.700 0.040 0.000 0.835 254 T N 2.081 116.665 114.554 0.050 0.000 2.635 254 T HA -0.202 4.148 4.350 -0.000 0.000 0.267 254 T C 1.287 176.044 174.700 0.095 0.000 1.040 254 T CA 1.839 63.987 62.100 0.080 0.000 1.156 254 T CB -0.510 68.438 68.868 0.134 0.000 0.863 254 T HN 0.522 nan 8.240 nan 0.000 0.430 255 E N 1.004 121.274 120.200 0.118 0.000 2.106 255 E HA -0.043 4.307 4.350 -0.000 0.000 0.192 255 E C 2.565 179.260 176.600 0.158 0.000 0.984 255 E CA 1.094 57.597 56.400 0.171 0.000 0.806 255 E CB -0.238 29.578 29.700 0.193 0.000 0.750 255 E HN 0.286 nan 8.360 nan 0.000 0.458 256 S N 0.072 115.834 115.700 0.104 0.000 2.368 256 S HA -0.118 4.351 4.470 -0.000 0.000 0.225 256 S C 2.130 176.776 174.600 0.077 0.000 1.030 256 S CA 0.937 59.186 58.200 0.081 0.000 0.999 256 S CB -0.194 63.039 63.200 0.056 0.000 0.844 256 S HN 0.058 nan 8.310 nan 0.000 0.459 257 V N 1.889 121.843 119.914 0.066 0.000 2.407 257 V HA -0.172 3.948 4.120 -0.000 0.000 0.248 257 V C 2.586 178.724 176.094 0.073 0.000 1.055 257 V CA 1.654 63.984 62.300 0.051 0.000 1.049 257 V CB -1.105 30.735 31.823 0.029 0.000 0.662 257 V HN 0.535 nan 8.190 nan 0.000 0.455 258 A N -0.873 122.006 122.820 0.098 0.000 1.898 258 A HA -0.079 4.241 4.320 -0.000 0.000 0.216 258 A C 1.463 179.168 177.584 0.203 0.000 1.181 258 A CA 0.852 52.962 52.037 0.122 0.000 0.620 258 A CB -0.247 18.793 19.000 0.066 0.000 0.819 258 A HN 0.537 nan 8.150 nan 0.000 0.442 262 E N 1.597 121.845 120.200 0.080 0.000 2.493 262 E HA 0.241 4.591 4.350 -0.000 0.000 0.255 262 E C 1.346 177.965 176.600 0.033 0.000 0.999 262 E CA 1.261 57.694 56.400 0.054 0.000 0.934 262 E CB 0.416 30.138 29.700 0.036 0.000 0.940 262 E HN 0.341 nan 8.360 nan 0.000 0.473 263 G N 3.156 111.967 108.800 0.017 0.000 2.179 263 G HA2 -0.362 3.598 3.960 -0.000 0.000 0.260 263 G HA3 -0.362 3.598 3.960 -0.000 0.000 0.260 263 G C 0.858 175.745 174.900 -0.021 0.000 0.977 263 G CA 0.817 45.914 45.100 -0.004 0.000 0.641 263 G HN 0.732 nan 8.290 nan 0.000 0.533 264 T N -2.468 112.077 114.554 -0.014 0.000 3.081 264 T HA 0.441 4.791 4.350 -0.000 0.000 0.255 264 T C 2.430 176.972 174.700 -0.263 0.000 1.113 264 T CA 1.763 63.832 62.100 -0.052 0.000 1.082 264 T CB 0.393 69.322 68.868 0.102 0.000 0.939 264 T HN 2.196 nan 8.240 nan 0.000 0.506 265 G N 0.293 108.954 108.800 -0.232 0.000 2.232 265 G HA2 -0.189 3.771 3.960 -0.000 0.000 0.226 265 G HA3 -0.189 3.771 3.960 -0.000 0.000 0.226 265 G C -0.101 174.582 174.900 -0.361 0.000 0.996 265 G CA -0.138 44.759 45.100 -0.338 0.000 0.626 265 G HN 0.639 nan 8.290 nan 0.000 0.509 266 Y N 0.558 120.868 120.300 0.017 0.000 2.419 266 Y HA 0.737 5.286 4.550 -0.000 0.000 0.328 266 Y C 0.794 176.706 175.900 0.020 0.000 1.162 266 Y CA 0.074 58.183 58.100 0.015 0.000 1.174 266 Y CB 2.234 40.702 38.460 0.014 0.000 1.228 266 Y HN 0.164 nan 8.280 nan 0.000 0.473 267 T N 0.150 114.814 114.554 0.184 0.000 2.769 267 T HA 0.509 4.858 4.350 -0.000 0.000 0.306 267 T C -0.911 173.835 174.700 0.076 0.000 1.400 267 T CA -0.624 61.542 62.100 0.111 0.000 1.007 267 T CB 1.310 70.224 68.868 0.076 0.000 1.392 267 T HN 0.794 nan 8.240 nan 0.000 0.500 268 T N 0.261 114.838 114.554 0.039 0.000 2.940 268 T HA 0.525 4.875 4.350 -0.000 0.000 0.288 268 T C 0.146 174.824 174.700 -0.037 0.000 1.045 268 T CA -0.822 61.276 62.100 -0.002 0.000 1.018 268 T CB 1.222 70.068 68.868 -0.036 0.000 1.151 268 T HN 0.645 nan 8.240 nan 0.000 0.529 269 N N 1.472 120.139 118.700 -0.055 0.000 2.453 269 N HA 0.158 4.898 4.740 -0.000 0.000 0.270 269 N C -0.343 175.073 175.510 -0.157 0.000 1.195 269 N CA -0.462 52.543 53.050 -0.075 0.000 0.902 269 N CB -0.049 38.417 38.487 -0.033 0.000 1.186 269 N HN 0.556 nan 8.380 nan 0.000 0.510 270 L N 0.270 121.343 121.223 -0.251 0.000 2.350 270 L HA 0.228 4.568 4.340 -0.000 0.000 0.275 270 L C 0.390 177.008 176.870 -0.419 0.000 1.099 270 L CA -0.489 54.120 54.840 -0.385 0.000 0.808 270 L CB 0.921 42.704 42.059 -0.461 0.000 1.149 270 L HN 0.073 nan 8.230 nan 0.000 0.442 271 D N 1.561 121.763 120.400 -0.330 0.000 2.380 271 D HA 0.060 4.699 4.640 -0.000 0.000 0.230 271 D C 0.613 176.809 176.300 -0.173 0.000 1.154 271 D CA -0.117 53.763 54.000 -0.200 0.000 0.859 271 D CB 0.771 41.499 40.800 -0.119 0.000 1.045 271 D HN 0.330 nan 8.370 nan 0.000 0.495 272 Y N 1.953 122.240 120.300 -0.022 0.000 2.207 272 Y HA -0.217 4.333 4.550 -0.000 0.000 0.287 272 Y C 2.112 178.034 175.900 0.037 0.000 1.156 272 Y CA 1.081 59.186 58.100 0.007 0.000 1.182 272 Y CB 0.125 38.587 38.460 0.004 0.000 0.979 272 Y HN 0.419 nan 8.280 nan 0.000 0.521 273 D N -0.137 120.361 120.400 0.162 0.000 2.144 273 D HA -0.141 4.499 4.640 -0.000 0.000 0.200 273 D C 2.074 178.451 176.300 0.129 0.000 0.978 273 D CA 1.104 55.181 54.000 0.127 0.000 0.833 273 D CB 0.095 40.939 40.800 0.074 0.000 0.961 273 D HN 0.003 nan 8.370 nan 0.000 0.470 274 R N 0.030 120.569 120.500 0.065 0.000 2.075 274 R HA -0.009 4.331 4.340 -0.000 0.000 0.232 274 R C 2.554 178.898 176.300 0.073 0.000 1.126 274 R CA 0.403 56.529 56.100 0.043 0.000 0.963 274 R CB -0.955 29.331 30.300 -0.022 0.000 0.858 274 R HN 0.358 nan 8.270 nan 0.000 0.435 275 L N -0.497 120.766 121.223 0.067 0.000 2.046 275 L HA -0.210 4.129 4.340 -0.000 0.000 0.208 275 L C 2.522 179.493 176.870 0.168 0.000 1.077 275 L CA 1.598 56.503 54.840 0.108 0.000 0.747 275 L CB -0.643 41.470 42.059 0.089 0.000 0.896 275 L HN 0.243 nan 8.230 nan 0.000 0.432 276 H N 0.658 119.792 119.070 0.106 0.000 2.387 276 H HA -0.146 4.410 4.556 -0.000 0.000 0.299 276 H C 2.218 177.604 175.328 0.096 0.000 1.090 276 H CA 1.699 57.809 56.048 0.102 0.000 1.332 276 H CB 0.177 29.992 29.762 0.088 0.000 1.386 276 H HN 0.147 nan 8.280 nan 0.000 0.516 277 K N -0.235 120.223 120.400 0.097 0.000 2.057 277 K HA -0.062 4.258 4.320 -0.000 0.000 0.206 277 K C 2.240 178.868 176.600 0.046 0.000 1.050 277 K CA 1.529 57.841 56.287 0.042 0.000 0.935 277 K CB 0.043 32.587 32.500 0.073 0.000 0.715 277 K HN 0.325 nan 8.250 nan 0.000 0.439 278 I N 0.795 121.423 120.570 0.097 0.000 2.252 278 I HA -0.259 3.911 4.170 -0.000 0.000 0.245 278 I C 2.712 178.981 176.117 0.254 0.000 1.102 278 I CA 1.035 62.444 61.300 0.183 0.000 1.385 278 I CB -0.238 37.905 38.000 0.237 0.000 1.064 278 I HN 0.143 nan 8.210 nan 0.000 0.414 279 R N 1.102 121.695 120.500 0.155 0.000 2.080 279 R HA -0.220 4.120 4.340 -0.000 0.000 0.236 279 R C 1.862 178.205 176.300 0.072 0.000 1.137 279 R CA 2.250 58.428 56.100 0.129 0.000 0.943 279 R CB -0.226 30.103 30.300 0.048 0.000 0.846 279 R HN 0.263 nan 8.270 nan 0.000 0.431 280 D N -0.843 119.521 120.400 -0.062 0.000 2.144 280 D HA -0.163 4.477 4.640 -0.000 0.000 0.199 280 D C 1.708 177.983 176.300 -0.041 0.000 0.984 280 D CA 1.370 55.317 54.000 -0.087 0.000 0.834 280 D CB -0.358 40.336 40.800 -0.177 0.000 0.955 280 D HN 0.446 nan 8.370 nan 0.000 0.465 281 H N -0.592 118.408 119.070 -0.117 0.000 2.290 281 H HA -0.104 4.452 4.556 -0.000 0.000 0.298 281 H C 1.744 176.890 175.328 -0.303 0.000 1.087 281 H CA 1.670 57.572 56.048 -0.244 0.000 1.291 281 H CB -0.403 29.125 29.762 -0.391 0.000 1.369 281 H HN 0.091 nan 8.280 nan 0.000 0.492 282 F N 0.429 120.424 119.950 0.075 0.000 2.456 282 F HA 0.033 4.560 4.527 -0.000 0.000 0.298 282 F C 2.578 178.371 175.800 -0.012 0.000 1.104 282 F CA 0.864 58.881 58.000 0.029 0.000 1.435 282 F CB -0.047 39.006 39.000 0.088 0.000 1.078 282 F HN 0.150 nan 8.300 nan 0.000 0.546 283 K N 0.828 121.294 120.400 0.111 0.000 2.097 283 K HA -0.139 4.181 4.320 -0.000 0.000 0.206 283 K C 2.145 178.759 176.600 0.023 0.000 1.049 283 K CA 1.199 57.527 56.287 0.068 0.000 0.933 283 K CB -0.182 32.341 32.500 0.037 0.000 0.717 283 K HN 0.216 nan 8.250 nan 0.000 0.442 284 A N 0.565 123.357 122.820 -0.046 0.000 2.016 284 A HA 0.016 4.336 4.320 -0.000 0.000 0.217 284 A C 1.898 179.452 177.584 -0.050 0.000 1.162 284 A CA 0.806 52.804 52.037 -0.065 0.000 0.662 284 A CB -0.182 18.743 19.000 -0.124 0.000 0.812 284 A HN 0.317 nan 8.150 nan 0.000 0.450 285 I N -1.728 118.810 120.570 -0.054 0.000 2.867 285 I HA -0.032 4.138 4.170 -0.000 0.000 0.265 285 I C 2.500 178.745 176.117 0.213 0.000 1.162 285 I CA 0.451 61.778 61.300 0.045 0.000 1.471 285 I CB -0.135 37.859 38.000 -0.011 0.000 1.123 285 I HN 0.311 nan 8.210 nan 0.000 0.440 286 R N 1.590 122.209 120.500 0.199 0.000 2.105 286 R HA -0.161 4.179 4.340 -0.000 0.000 0.239 286 R C -0.616 175.831 176.300 0.246 0.000 1.135 286 R CA 1.733 57.979 56.100 0.244 0.000 0.967 286 R CB -1.050 29.350 30.300 0.166 0.000 0.861 286 R HN 0.197 nan 8.270 nan 0.000 0.442 287 P HA -0.162 nan 4.420 nan 0.000 0.219 287 P C 0.182 177.537 177.300 0.092 0.000 1.146 287 P CA 1.465 64.628 63.100 0.104 0.000 0.808 287 P CB -0.006 31.729 31.700 0.058 0.000 0.779 288 K N -1.972 118.482 120.400 0.090 0.000 2.442 288 K HA -0.083 4.237 4.320 -0.000 0.000 0.198 288 K C 0.696 177.195 176.600 -0.168 0.000 1.042 288 K CA 0.984 57.233 56.287 -0.062 0.000 0.958 288 K CB -0.257 32.155 32.500 -0.147 0.000 0.766 288 K HN 0.311 nan 8.250 nan 0.000 0.474 289 Y N 1.189 121.566 120.300 0.128 0.000 2.571 289 Y HA 0.069 4.619 4.550 -0.000 0.000 0.275 289 Y C 1.543 177.564 175.900 0.201 0.000 1.179 289 Y CA -0.402 57.839 58.100 0.236 0.000 1.242 289 Y CB 0.086 38.666 38.460 0.200 0.000 1.126 289 Y HN 0.020 nan 8.280 nan 0.000 0.524 290 K N -0.074 120.425 120.400 0.165 0.000 2.152 290 K HA -0.186 4.134 4.320 -0.000 0.000 0.206 290 K C 1.339 177.941 176.600 0.004 0.000 1.048 290 K CA 1.337 57.675 56.287 0.085 0.000 0.933 290 K CB -0.079 32.439 32.500 0.030 0.000 0.721 290 K HN -0.013 nan 8.250 nan 0.000 0.447 291 K N 0.306 120.632 120.400 -0.123 0.000 2.442 291 K HA -0.062 4.258 4.320 -0.000 0.000 0.198 291 K C 0.933 177.235 176.600 -0.496 0.000 1.042 291 K CA 0.927 56.992 56.287 -0.369 0.000 0.958 291 K CB -0.066 32.070 32.500 -0.605 0.000 0.766 291 K HN 0.335 nan 8.250 nan 0.000 0.474 292 F N 0.851 120.826 119.950 0.042 0.000 2.661 292 F HA 0.175 4.702 4.527 -0.000 0.000 0.306 292 F C 0.742 176.570 175.800 0.046 0.000 1.094 292 F CA -0.499 57.525 58.000 0.041 0.000 1.254 292 F CB 0.427 39.473 39.000 0.076 0.000 1.040 292 F HN -0.225 nan 8.300 nan 0.000 0.562 293 E N 0.676 120.975 120.200 0.165 0.000 2.374 293 E HA 0.259 4.609 4.350 -0.000 0.000 0.260 293 E C -0.012 176.630 176.600 0.069 0.000 1.101 293 E CA -0.003 56.468 56.400 0.117 0.000 0.907 293 E CB 1.259 31.014 29.700 0.092 0.000 1.014 293 E HN -0.016 nan 8.360 nan 0.000 0.427 294 S N 0.554 116.287 115.700 0.055 0.000 2.687 294 S HA 0.238 4.708 4.470 -0.000 0.000 0.283 294 S C 0.725 175.339 174.600 0.022 0.000 1.170 294 S CA -0.608 57.611 58.200 0.033 0.000 1.008 294 S CB 0.926 64.141 63.200 0.025 0.000 1.026 294 S HN 0.311 nan 8.310 nan 0.000 0.541 295 K N 0.510 120.918 120.400 0.013 0.000 2.387 295 K HA 0.201 4.520 4.320 -0.000 0.000 0.203 295 K C -0.581 176.023 176.600 0.006 0.000 1.030 295 K CA 0.169 56.462 56.287 0.009 0.000 1.099 295 K CB 0.857 33.360 32.500 0.005 0.000 0.863 295 K HN 0.393 nan 8.250 nan 0.000 0.529 296 T N 0.809 115.365 114.554 0.004 0.000 2.840 296 T HA 0.308 4.658 4.350 -0.000 0.000 0.287 296 T C 0.850 175.549 174.700 -0.001 0.000 0.991 296 T CA -0.553 61.547 62.100 0.001 0.000 0.964 296 T CB 1.880 70.745 68.868 -0.004 0.000 0.954 296 T HN -0.022 nan 8.240 nan 0.000 0.438 297 L N 2.328 123.552 121.223 0.002 0.000 2.202 297 L HA 0.273 4.613 4.340 -0.000 0.000 0.205 297 L C 0.070 176.939 176.870 -0.002 0.000 1.083 297 L CA 0.625 55.465 54.840 0.001 0.000 0.790 297 L CB 0.398 42.461 42.059 0.006 0.000 0.942 297 L HN 0.373 nan 8.230 nan 0.000 0.452 298 V N -0.569 119.346 119.914 0.002 0.000 2.686 298 V HA 0.381 4.501 4.120 -0.000 0.000 0.306 298 V C -1.507 174.587 176.094 0.001 0.000 1.065 298 V CA -0.767 61.536 62.300 0.004 0.000 0.894 298 V CB 2.253 34.087 31.823 0.018 0.000 1.004 298 V HN -0.026 nan 8.190 nan 0.000 0.424 299 D N 2.415 122.808 120.400 -0.012 0.000 2.602 299 D HA 0.369 5.009 4.640 -0.000 0.000 0.245 299 D C 0.572 176.845 176.300 -0.046 0.000 1.325 299 D CA 0.013 53.999 54.000 -0.023 0.000 0.952 299 D CB 2.245 43.021 40.800 -0.040 0.000 1.317 299 D HN 0.647 nan 8.370 nan 0.000 0.577 300 T N -0.635 113.921 114.554 0.003 0.000 3.092 300 T HA 0.055 4.404 4.350 -0.000 0.000 0.258 300 T C 1.579 176.292 174.700 0.022 0.000 1.031 300 T CA 0.473 62.597 62.100 0.040 0.000 0.925 300 T CB -0.072 68.937 68.868 0.236 0.000 1.036 300 T HN 0.194 nan 8.240 nan 0.000 0.544 301 S N 1.619 117.310 115.700 -0.014 0.000 2.419 301 S HA -0.032 4.437 4.470 -0.000 0.000 0.233 301 S C 1.857 176.440 174.600 -0.028 0.000 1.016 301 S CA 0.455 58.658 58.200 0.005 0.000 0.974 301 S CB -0.852 62.346 63.200 -0.003 0.000 0.786 301 S HN 0.589 nan 8.310 nan 0.000 0.492 302 I N 0.251 120.736 120.570 -0.141 0.000 2.423 302 I HA -0.135 4.035 4.170 -0.000 0.000 0.254 302 I C 1.647 177.690 176.117 -0.124 0.000 1.151 302 I CA 1.292 62.487 61.300 -0.175 0.000 1.421 302 I CB -0.193 37.633 38.000 -0.290 0.000 1.079 302 I HN 0.268 nan 8.210 nan 0.000 0.431 303 F N 0.839 120.805 119.950 0.025 0.000 2.408 303 F HA -0.199 4.328 4.527 -0.000 0.000 0.300 303 F C 2.479 178.296 175.800 0.027 0.000 1.090 303 F CA 1.137 59.155 58.000 0.030 0.000 1.427 303 F CB -0.106 38.912 39.000 0.030 0.000 1.070 303 F HN 0.058 nan 8.300 nan 0.000 0.549 304 K N -0.050 120.456 120.400 0.176 0.000 2.262 304 K HA -0.041 4.278 4.320 -0.000 0.000 0.200 304 K C 2.098 178.744 176.600 0.076 0.000 1.058 304 K CA 1.050 57.405 56.287 0.115 0.000 0.974 304 K CB 0.012 32.567 32.500 0.091 0.000 0.910 304 K HN 0.135 nan 8.250 nan 0.000 0.484 305 S N -0.091 115.640 115.700 0.051 0.000 2.524 305 S HA 0.019 4.489 4.470 -0.000 0.000 0.216 305 S C 0.604 175.223 174.600 0.032 0.000 0.987 305 S CA 0.298 58.518 58.200 0.035 0.000 0.909 305 S CB 0.136 63.346 63.200 0.017 0.000 0.781 305 S HN 0.416 nan 8.310 nan 0.000 0.521 306 Q N -0.513 119.303 119.800 0.026 0.000 2.305 306 Q HA -0.157 4.183 4.340 -0.000 0.000 0.203 306 Q C -0.723 175.276 176.000 -0.001 0.000 0.663 306 Q CA 1.284 57.100 55.803 0.022 0.000 1.389 306 Q CB -1.703 27.069 28.738 0.057 0.000 1.566 306 Q HN 0.684 nan 8.270 nan 0.000 0.755 307 I N 1.559 122.121 120.570 -0.014 0.000 2.339 307 I HA 0.329 4.499 4.170 -0.000 0.000 0.290 307 I C -2.212 173.877 176.117 -0.046 0.000 0.994 307 I CA -2.232 59.056 61.300 -0.020 0.000 1.191 307 I CB 1.306 39.300 38.000 -0.010 0.000 1.343 307 I HN -0.238 nan 8.210 nan 0.000 0.458 308 P HA 0.122 nan 4.420 nan 0.000 0.276 308 P C 1.054 178.323 177.300 -0.052 0.000 1.230 308 P CA -0.195 62.863 63.100 -0.069 0.000 0.776 308 P CB 1.118 32.778 31.700 -0.067 0.000 0.888 309 G N 3.056 111.822 108.800 -0.056 0.000 2.507 309 G HA2 -0.178 3.781 3.960 -0.000 0.000 0.221 309 G HA3 -0.178 3.781 3.960 -0.000 0.000 0.221 309 G C 0.930 175.814 174.900 -0.027 0.000 1.119 309 G CA 0.743 45.820 45.100 -0.038 0.000 0.751 309 G HN 0.692 nan 8.290 nan 0.000 0.574 313 S N 0.455 116.152 115.700 -0.005 0.000 2.400 313 S HA -0.100 4.370 4.470 -0.000 0.000 0.232 313 S C 1.101 175.703 174.600 0.003 0.000 1.025 313 S CA 1.173 59.373 58.200 -0.000 0.000 0.993 313 S CB -0.977 62.224 63.200 0.001 0.000 0.808 313 S HN 0.575 nan 8.310 nan 0.000 0.478 317 S N 0.740 116.447 115.700 0.011 0.000 2.399 317 S HA -0.171 4.299 4.470 -0.000 0.000 0.231 317 S C 1.809 176.422 174.600 0.021 0.000 1.022 317 S CA 1.422 59.631 58.200 0.015 0.000 0.983 317 S CB -0.233 62.978 63.200 0.017 0.000 0.803 317 S HN 0.329 nan 8.310 nan 0.000 0.480 318 Q N 0.549 120.363 119.800 0.025 0.000 2.230 318 Q HA 0.190 4.530 4.340 -0.000 0.000 0.202 318 Q C 2.171 178.193 176.000 0.037 0.000 0.963 318 Q CA 1.021 56.847 55.803 0.038 0.000 0.866 318 Q CB -0.321 28.442 28.738 0.043 0.000 0.931 318 Q HN 0.557 nan 8.270 nan 0.000 0.452 319 L N 0.500 121.738 121.223 0.025 0.000 2.179 319 L HA -0.093 4.247 4.340 -0.000 0.000 0.208 319 L C 2.549 179.428 176.870 0.015 0.000 1.096 319 L CA 0.917 55.769 54.840 0.020 0.000 0.779 319 L CB -0.286 41.780 42.059 0.012 0.000 0.922 319 L HN 0.243 nan 8.230 nan 0.000 0.443 320 R N 0.799 121.307 120.500 0.013 0.000 2.055 320 R HA 0.027 4.367 4.340 -0.000 0.000 0.226 320 R C 2.214 178.521 176.300 0.012 0.000 1.135 320 R CA 1.072 57.178 56.100 0.010 0.000 0.959 320 R CB -0.817 29.488 30.300 0.008 0.000 0.854 320 R HN 0.093 nan 8.270 nan 0.000 0.431 321 A N 0.659 123.489 122.820 0.016 0.000 2.225 321 A HA -0.168 4.152 4.320 -0.000 0.000 0.215 321 A C 1.980 179.574 177.584 0.017 0.000 1.164 321 A CA 1.455 53.503 52.037 0.018 0.000 0.710 321 A CB -0.300 18.714 19.000 0.024 0.000 0.780 321 A HN 0.524 nan 8.150 nan 0.000 0.473 322 Q N -2.295 117.516 119.800 0.018 0.000 2.378 322 Q HA 0.353 4.693 4.340 -0.000 0.000 0.216 322 Q C 1.213 177.215 176.000 0.004 0.000 0.892 322 Q CA 1.376 57.187 55.803 0.013 0.000 0.931 322 Q CB 0.325 29.077 28.738 0.023 0.000 1.086 322 Q HN 0.747 nan 8.270 nan 0.000 0.528 323 G N 0.136 108.939 108.800 0.004 0.000 3.211 323 G HA2 -0.254 3.706 3.960 -0.000 0.000 0.206 323 G HA3 -0.254 3.706 3.960 -0.000 0.000 0.206 323 G C 0.191 175.091 174.900 -0.000 0.000 1.418 323 G CA -0.216 44.885 45.100 0.000 0.000 0.958 323 G HN 0.755 nan 8.290 nan 0.000 0.567 324 A N 1.777 124.596 122.820 -0.002 0.000 2.666 324 A HA 0.618 4.938 4.320 -0.000 0.000 0.312 324 A C 0.974 178.559 177.584 0.000 0.000 1.471 324 A CA 1.040 53.075 52.037 -0.003 0.000 1.134 324 A CB -0.325 18.671 19.000 -0.006 0.000 1.129 324 A HN 0.909 nan 8.150 nan 0.000 0.539 325 E N 1.780 121.981 120.200 0.001 0.000 2.472 325 E HA -0.066 4.284 4.350 -0.000 0.000 0.196 325 E C 0.053 176.653 176.600 0.000 0.000 1.033 325 E CA 0.346 56.747 56.400 0.002 0.000 0.886 325 E CB 0.041 29.743 29.700 0.003 0.000 0.944 325 E HN 0.701 nan 8.360 nan 0.000 0.492 326 D N 1.646 122.045 120.400 -0.001 0.000 2.352 326 D HA -0.021 4.619 4.640 -0.000 0.000 0.232 326 D C 0.245 176.544 176.300 -0.003 0.000 1.055 326 D CA 0.213 54.212 54.000 -0.002 0.000 0.891 326 D CB 0.144 40.943 40.800 -0.003 0.000 0.897 326 D HN 0.135 nan 8.370 nan 0.000 0.529 330 E N 1.113 121.309 120.200 -0.007 0.000 2.112 330 E HA 0.040 4.390 4.350 -0.000 0.000 0.190 330 E C 1.151 177.740 176.600 -0.018 0.000 0.979 330 E CA 0.518 56.911 56.400 -0.013 0.000 0.814 330 E CB 0.824 30.515 29.700 -0.016 0.000 0.762 330 E HN -0.035 nan 8.360 nan 0.000 0.460 334 E N 0.509 120.698 120.200 -0.017 0.000 2.170 334 E HA 0.069 4.419 4.350 -0.000 0.000 0.191 334 E C 1.693 178.277 176.600 -0.027 0.000 0.981 334 E CA 1.596 57.974 56.400 -0.038 0.000 0.830 334 E CB -0.140 29.517 29.700 -0.072 0.000 0.775 334 E HN 0.251 nan 8.360 nan 0.000 0.470 335 V N 1.693 121.598 119.914 -0.015 0.000 2.252 335 V HA -0.237 3.883 4.120 -0.000 0.000 0.249 335 V C -0.712 175.399 176.094 0.029 0.000 1.056 335 V CA 2.531 64.831 62.300 0.000 0.000 1.022 335 V CB -1.378 30.450 31.823 0.008 0.000 0.641 335 V HN 0.291 nan 8.190 nan 0.000 0.445 336 P HA -0.155 nan 4.420 nan 0.000 0.216 336 P C 1.717 179.053 177.300 0.059 0.000 1.150 336 P CA 1.507 64.656 63.100 0.081 0.000 0.843 336 P CB -0.107 31.647 31.700 0.090 0.000 0.787 337 R N -0.817 119.707 120.500 0.039 0.000 2.075 337 R HA -0.055 4.285 4.340 -0.000 0.000 0.232 337 R C 2.124 178.457 176.300 0.054 0.000 1.126 337 R CA 1.204 57.327 56.100 0.038 0.000 0.963 337 R CB -1.206 29.114 30.300 0.033 0.000 0.858 337 R HN 0.107 nan 8.270 nan 0.000 0.435 338 V N 1.079 121.030 119.914 0.061 0.000 2.295 338 V HA -0.256 3.864 4.120 -0.000 0.000 0.246 338 V C 2.487 178.648 176.094 0.111 0.000 1.049 338 V CA 1.819 64.199 62.300 0.133 0.000 1.024 338 V CB -0.594 31.246 31.823 0.029 0.000 0.648 338 V HN 0.319 nan 8.190 nan 0.000 0.447 339 R N 0.519 121.043 120.500 0.040 0.000 2.083 339 R HA -0.254 4.085 4.340 -0.000 0.000 0.237 339 R C 2.446 178.586 176.300 -0.266 0.000 1.137 339 R CA 2.306 58.402 56.100 -0.007 0.000 0.951 339 R CB -0.320 30.017 30.300 0.062 0.000 0.851 339 R HN 0.520 nan 8.270 nan 0.000 0.434 340 K N -0.135 119.999 120.400 -0.444 0.000 2.063 340 K HA -0.139 4.181 4.320 -0.000 0.000 0.208 340 K C 1.924 178.212 176.600 -0.519 0.000 1.048 340 K CA 1.547 57.242 56.287 -0.986 0.000 0.928 340 K CB -0.218 31.973 32.500 -0.514 0.000 0.713 340 K HN 0.273 nan 8.250 nan 0.000 0.442 341 A N 0.879 123.585 122.820 -0.190 0.000 1.972 341 A HA -0.070 4.250 4.320 -0.000 0.000 0.219 341 A C 2.140 179.656 177.584 -0.113 0.000 1.169 341 A CA 1.776 53.761 52.037 -0.087 0.000 0.635 341 A CB -0.610 18.425 19.000 0.058 0.000 0.810 341 A HN 0.484 nan 8.150 nan 0.000 0.446 342 A N -1.760 121.009 122.820 -0.085 0.000 2.259 342 A HA 0.426 4.745 4.320 -0.000 0.000 0.208 342 A C 1.612 179.128 177.584 -0.113 0.000 1.201 342 A CA 1.086 53.057 52.037 -0.110 0.000 0.824 342 A CB -0.999 17.991 19.000 -0.016 0.000 0.838 342 A HN 1.907 nan 8.150 nan 0.000 0.485 343 G N -1.846 106.850 108.800 -0.173 0.000 2.132 343 G HA2 -0.217 3.743 3.960 -0.000 0.000 0.228 343 G HA3 -0.217 3.743 3.960 -0.000 0.000 0.228 343 G C 0.313 175.260 174.900 0.079 0.000 1.000 343 G CA -0.274 44.780 45.100 -0.077 0.000 0.693 343 G HN 0.935 nan 8.290 nan 0.000 0.515 344 F N -1.458 118.536 119.950 0.074 0.000 2.983 344 F HA -0.167 4.360 4.527 -0.000 0.000 0.288 344 F C -0.942 174.954 175.800 0.160 0.000 0.980 344 F CA 0.455 58.525 58.000 0.117 0.000 0.965 344 F CB -1.325 37.753 39.000 0.130 0.000 0.967 344 F HN 0.365 nan 8.300 nan 0.000 0.800 345 P HA 0.194 nan 4.420 nan 0.000 0.274 345 P C -2.447 174.948 177.300 0.158 0.000 1.237 345 P CA -1.362 61.856 63.100 0.197 0.000 0.793 345 P CB 0.613 32.395 31.700 0.136 0.000 0.977 346 P HA 0.123 nan 4.420 nan 0.000 0.268 346 P C -0.088 177.244 177.300 0.053 0.000 1.205 346 P CA 0.406 63.517 63.100 0.019 0.000 0.771 346 P CB 0.218 31.931 31.700 0.023 0.000 0.858 347 L N 3.244 124.484 121.223 0.029 0.000 2.536 347 L HA 0.195 4.535 4.340 -0.000 0.000 0.242 347 L C 0.377 177.262 176.870 0.024 0.000 1.280 347 L CA -0.451 54.411 54.840 0.037 0.000 1.221 347 L CB -0.627 41.448 42.059 0.027 0.000 1.449 347 L HN 0.188 nan 8.230 nan 0.000 0.405 348 V N -2.657 117.285 119.914 0.047 0.000 3.019 348 V HA 0.553 4.673 4.120 -0.000 0.000 0.317 348 V C 0.536 176.673 176.094 0.072 0.000 1.094 348 V CA -0.744 61.583 62.300 0.045 0.000 1.000 348 V CB 1.563 33.428 31.823 0.069 0.000 1.060 348 V HN 0.238 nan 8.190 nan 0.000 0.443 349 T N 4.085 118.679 114.554 0.067 0.000 2.928 349 T HA 0.230 4.580 4.350 -0.000 0.000 0.305 349 T C -1.435 173.324 174.700 0.099 0.000 1.035 349 T CA 0.386 62.532 62.100 0.077 0.000 1.145 349 T CB 0.844 69.754 68.868 0.071 0.000 0.963 349 T HN 0.876 nan 8.240 nan 0.000 0.545 350 P HA 0.149 nan 4.420 nan 0.000 0.261 350 P C 1.184 178.542 177.300 0.097 0.000 1.268 350 P CA 0.044 63.185 63.100 0.070 0.000 0.833 350 P CB 0.334 32.062 31.700 0.046 0.000 1.231 351 S N 1.149 116.913 115.700 0.107 0.000 2.383 351 S HA -0.151 4.319 4.470 -0.000 0.000 0.229 351 S C 2.148 176.810 174.600 0.103 0.000 1.030 351 S CA 2.048 60.325 58.200 0.129 0.000 1.002 351 S CB -0.809 62.466 63.200 0.124 0.000 0.829 351 S HN 0.460 nan 8.310 nan 0.000 0.467 352 S N 2.002 117.747 115.700 0.075 0.000 2.348 352 S HA -0.218 4.251 4.470 -0.000 0.000 0.221 352 S C 1.852 176.476 174.600 0.040 0.000 1.033 352 S CA 1.201 59.431 58.200 0.050 0.000 1.010 352 S CB -0.690 62.528 63.200 0.030 0.000 0.891 352 S HN 0.432 nan 8.310 nan 0.000 0.442 353 Q N 1.280 121.105 119.800 0.042 0.000 2.124 353 Q HA 0.110 4.450 4.340 -0.000 0.000 0.202 353 Q C 2.224 178.234 176.000 0.016 0.000 0.977 353 Q CA 1.682 57.500 55.803 0.025 0.000 0.850 353 Q CB -0.638 28.121 28.738 0.036 0.000 0.901 353 Q HN 0.647 nan 8.270 nan 0.000 0.429 354 I N -0.607 120.000 120.570 0.062 0.000 2.179 354 I HA -0.254 3.916 4.170 -0.000 0.000 0.242 354 I C 1.983 178.142 176.117 0.071 0.000 1.088 354 I CA 0.888 62.240 61.300 0.087 0.000 1.357 354 I CB -0.332 37.775 38.000 0.177 0.000 1.051 354 I HN 0.055 nan 8.210 nan 0.000 0.409 355 V N 1.069 121.039 119.914 0.095 0.000 2.358 355 V HA -0.186 3.934 4.120 -0.000 0.000 0.246 355 V C 2.598 178.666 176.094 -0.043 0.000 1.047 355 V CA 2.146 64.487 62.300 0.068 0.000 1.035 355 V CB -1.317 30.563 31.823 0.095 0.000 0.658 355 V HN 0.572 nan 8.190 nan 0.000 0.452 356 G N -0.522 108.256 108.800 -0.036 0.000 2.440 356 G HA2 -0.252 3.708 3.960 -0.000 0.000 0.218 356 G HA3 -0.252 3.708 3.960 -0.000 0.000 0.218 356 G C 1.706 176.527 174.900 -0.132 0.000 1.154 356 G CA 1.602 46.664 45.100 -0.064 0.000 0.767 356 G HN 0.462 nan 8.290 nan 0.000 0.552 357 T N 0.373 114.816 114.554 -0.186 0.000 2.708 357 T HA -0.136 4.214 4.350 -0.000 0.000 0.266 357 T C 2.372 176.723 174.700 -0.582 0.000 1.037 357 T CA 1.665 63.544 62.100 -0.368 0.000 1.146 357 T CB -0.202 68.421 68.868 -0.408 0.000 0.865 357 T HN 0.299 nan 8.240 nan 0.000 0.435 358 Q N 1.211 120.716 119.800 -0.492 0.000 2.170 358 Q HA 0.066 4.406 4.340 -0.000 0.000 0.203 358 Q C 2.202 177.989 176.000 -0.354 0.000 0.976 358 Q CA 1.649 57.130 55.803 -0.538 0.000 0.858 358 Q CB -0.675 27.586 28.738 -0.795 0.000 0.907 358 Q HN 0.518 nan 8.270 nan 0.000 0.433 359 A N -0.820 121.846 122.820 -0.258 0.000 1.898 359 A HA -0.102 4.217 4.320 -0.000 0.000 0.216 359 A C 2.233 179.754 177.584 -0.105 0.000 1.181 359 A CA 1.540 53.475 52.037 -0.170 0.000 0.620 359 A CB -0.713 18.222 19.000 -0.109 0.000 0.819 359 A HN 0.255 nan 8.150 nan 0.000 0.442 360 V N -0.969 118.899 119.914 -0.077 0.000 2.427 360 V HA -0.241 3.879 4.120 -0.000 0.000 0.248 360 V C 2.298 178.491 176.094 0.165 0.000 1.051 360 V CA 1.809 64.127 62.300 0.029 0.000 1.048 360 V CB -0.964 30.888 31.823 0.049 0.000 0.666 360 V HN 0.637 nan 8.190 nan 0.000 0.456 361 F N 0.353 120.233 119.950 -0.117 0.000 2.146 361 F HA -0.171 4.356 4.527 -0.000 0.000 0.298 361 F C 2.503 178.212 175.800 -0.152 0.000 1.096 361 F CA 1.143 59.073 58.000 -0.118 0.000 1.275 361 F CB -0.283 38.646 39.000 -0.120 0.000 1.008 361 F HN 0.248 nan 8.300 nan 0.000 0.480 362 N N 0.422 119.109 118.700 -0.022 0.000 2.166 362 N HA -0.101 4.638 4.740 -0.000 0.000 0.186 362 N C 0.745 176.188 175.510 -0.112 0.000 1.019 362 N CA 0.545 53.490 53.050 -0.174 0.000 0.856 362 N CB -0.617 37.655 38.487 -0.358 0.000 0.993 362 N HN -0.060 nan 8.380 nan 0.000 0.426 367 E N 0.106 120.223 120.200 -0.139 0.000 2.498 367 E HA 0.175 4.524 4.350 -0.000 0.000 0.252 367 E C -0.153 176.348 176.600 -0.165 0.000 1.025 367 E CA 0.008 56.242 56.400 -0.276 0.000 0.938 367 E CB -0.195 29.401 29.700 -0.173 0.000 0.947 367 E HN 0.566 nan 8.360 nan 0.000 0.478 368 Y N 1.993 122.283 120.300 -0.016 0.000 3.515 368 Y HA -0.376 4.174 4.550 -0.000 0.000 0.214 368 Y C 1.593 177.505 175.900 0.020 0.000 1.166 368 Y CA 1.093 59.194 58.100 0.003 0.000 1.435 368 Y CB -1.177 37.301 38.460 0.031 0.000 1.414 368 Y HN 0.637 nan 8.280 nan 0.000 0.608 369 K N 0.875 121.315 120.400 0.067 0.000 2.057 369 K HA -0.085 4.234 4.320 -0.000 0.000 0.206 369 K C 1.352 177.981 176.600 0.049 0.000 1.050 369 K CA 1.349 57.662 56.287 0.043 0.000 0.935 369 K CB 0.214 32.707 32.500 -0.011 0.000 0.715 369 K HN 0.472 nan 8.250 nan 0.000 0.439 373 G N 0.238 109.094 108.800 0.094 0.000 2.432 373 G HA2 -0.055 3.905 3.960 -0.000 0.000 0.219 373 G HA3 -0.055 3.905 3.960 -0.000 0.000 0.219 373 G C 0.911 175.808 174.900 -0.005 0.000 1.135 373 G CA 1.119 46.239 45.100 0.033 0.000 0.767 373 G HN 0.802 nan 8.290 nan 0.000 0.550 374 E N -0.031 120.192 120.200 0.039 0.000 2.072 374 E HA -0.018 4.331 4.350 -0.000 0.000 0.191 374 E C 1.898 178.450 176.600 -0.080 0.000 0.985 374 E CA 0.434 56.844 56.400 0.017 0.000 0.801 374 E CB -0.476 29.304 29.700 0.133 0.000 0.750 374 E HN 0.412 nan 8.360 nan 0.000 0.452 375 F N 1.205 121.099 119.950 -0.094 0.000 2.134 375 F HA -0.123 4.404 4.527 -0.000 0.000 0.299 375 F C 2.116 177.837 175.800 -0.132 0.000 1.097 375 F CA 1.334 59.276 58.000 -0.096 0.000 1.264 375 F CB -0.445 38.533 39.000 -0.036 0.000 1.001 375 F HN 0.026 nan 8.300 nan 0.000 0.479 376 A N -0.125 122.658 122.820 -0.062 0.000 1.908 376 A HA -0.220 4.100 4.320 -0.000 0.000 0.218 376 A C 2.013 179.430 177.584 -0.278 0.000 1.181 376 A CA 2.091 54.040 52.037 -0.147 0.000 0.627 376 A CB -1.025 17.944 19.000 -0.051 0.000 0.818 376 A HN 0.419 nan 8.150 nan 0.000 0.445 377 D N -0.165 120.031 120.400 -0.340 0.000 2.117 377 D HA -0.004 4.635 4.640 -0.000 0.000 0.198 377 D C 1.163 177.149 176.300 -0.523 0.000 0.982 377 D CA 0.461 54.211 54.000 -0.417 0.000 0.828 377 D CB -0.253 40.211 40.800 -0.561 0.000 0.967 377 D HN 0.492 nan 8.370 nan 0.000 0.464 381 G N -0.180 108.534 108.800 -0.144 0.000 2.143 381 G HA2 -0.351 3.609 3.960 -0.000 0.000 0.249 381 G HA3 -0.351 3.609 3.960 -0.000 0.000 0.249 381 G C 0.228 174.950 174.900 -0.296 0.000 0.981 381 G CA 0.561 45.533 45.100 -0.212 0.000 0.665 381 G HN 0.345 nan 8.290 nan 0.000 0.528 382 Y N -0.643 119.537 120.300 -0.200 0.000 2.578 382 Y HA 0.258 4.808 4.550 -0.000 0.000 0.297 382 Y C 2.074 177.937 175.900 -0.062 0.000 1.176 382 Y CA 0.974 58.971 58.100 -0.171 0.000 1.315 382 Y CB -0.002 38.347 38.460 -0.186 0.000 1.031 382 Y HN 0.587 nan 8.280 nan 0.000 0.524 383 Y N -0.938 119.267 120.300 -0.158 0.000 2.481 383 Y HA 0.410 4.960 4.550 -0.000 0.000 0.247 383 Y C 1.362 177.229 175.900 -0.055 0.000 1.151 383 Y CA -0.207 57.810 58.100 -0.138 0.000 1.238 383 Y CB 0.741 39.182 38.460 -0.032 0.000 1.179 383 Y HN 0.086 nan 8.280 nan 0.000 0.524 384 G N 1.004 109.829 108.800 0.042 0.000 2.409 384 G HA2 0.085 4.045 3.960 -0.000 0.000 0.421 384 G HA3 0.085 4.045 3.960 -0.000 0.000 0.421 384 G C -1.220 173.677 174.900 -0.005 0.000 1.259 384 G CA -0.685 44.429 45.100 0.023 0.000 1.011 384 G HN 0.295 nan 8.290 nan 0.000 0.497 385 A N -0.437 122.383 122.820 0.000 0.000 2.302 385 A HA 0.837 5.157 4.320 -0.000 0.000 0.285 385 A C 0.732 178.326 177.584 0.016 0.000 1.105 385 A CA 0.868 52.899 52.037 -0.010 0.000 0.816 385 A CB 0.806 19.799 19.000 -0.011 0.000 1.067 385 A HN 1.749 nan 8.150 nan 0.000 0.489 386 S N 1.221 116.926 115.700 0.007 0.000 2.687 386 S HA 0.426 4.896 4.470 -0.000 0.000 0.283 386 S C -1.693 172.934 174.600 0.045 0.000 1.170 386 S CA -0.823 57.398 58.200 0.036 0.000 1.008 386 S CB 1.038 64.247 63.200 0.014 0.000 1.026 386 S HN 0.584 nan 8.310 nan 0.000 0.541 387 P HA 0.056 nan 4.420 nan 0.000 0.218 387 P C -0.177 177.117 177.300 -0.010 0.000 1.148 387 P CA 0.900 64.015 63.100 0.025 0.000 0.822 387 P CB 0.212 31.938 31.700 0.044 0.000 0.784 388 A N -1.278 121.578 122.820 0.061 0.000 2.437 388 A HA 0.424 4.744 4.320 -0.000 0.000 0.292 388 A C -0.835 176.771 177.584 0.037 0.000 1.173 388 A CA -0.685 51.393 52.037 0.068 0.000 0.785 388 A CB 0.632 19.759 19.000 0.211 0.000 1.351 388 A HN -0.193 nan 8.150 nan 0.000 0.431 389 D N 1.227 121.640 120.400 0.022 0.000 2.389 389 D HA 0.213 4.853 4.640 -0.000 0.000 0.247 389 D C 0.108 176.390 176.300 -0.030 0.000 1.128 389 D CA 0.487 54.481 54.000 -0.010 0.000 0.884 389 D CB 0.646 41.440 40.800 -0.010 0.000 1.194 389 D HN 0.353 nan 8.370 nan 0.000 0.441 390 R N 1.137 121.601 120.500 -0.060 0.000 2.582 390 R HA 0.068 4.408 4.340 -0.000 0.000 0.271 390 R C 0.070 176.318 176.300 -0.087 0.000 1.078 390 R CA -0.570 55.473 56.100 -0.094 0.000 1.127 390 R CB 0.478 30.703 30.300 -0.124 0.000 1.038 390 R HN 0.323 nan 8.270 nan 0.000 0.500 391 D N 2.214 122.554 120.400 -0.101 0.000 2.363 391 D HA 0.040 4.680 4.640 -0.000 0.000 0.263 391 D C -1.673 174.574 176.300 -0.088 0.000 1.258 391 D CA -1.919 52.032 54.000 -0.082 0.000 0.907 391 D CB 1.164 41.914 40.800 -0.084 0.000 1.107 391 D HN 0.153 nan 8.370 nan 0.000 0.495 392 P HA -0.179 nan 4.420 nan 0.000 0.216 392 P C 1.122 178.386 177.300 -0.060 0.000 1.150 392 P CA 1.194 64.259 63.100 -0.058 0.000 0.837 392 P CB 0.263 31.940 31.700 -0.039 0.000 0.786 393 K N -0.530 119.838 120.400 -0.053 0.000 2.026 393 K HA -0.053 4.267 4.320 -0.000 0.000 0.208 393 K C 1.990 178.542 176.600 -0.080 0.000 1.048 393 K CA 1.186 57.445 56.287 -0.046 0.000 0.929 393 K CB -1.431 31.055 32.500 -0.023 0.000 0.713 393 K HN 0.129 nan 8.250 nan 0.000 0.439 394 V N 1.227 121.057 119.914 -0.140 0.000 2.548 394 V HA -0.131 3.989 4.120 -0.000 0.000 0.249 394 V C 2.499 178.486 176.094 -0.180 0.000 1.055 394 V CA 0.896 63.046 62.300 -0.250 0.000 1.065 394 V CB -0.347 31.217 31.823 -0.431 0.000 0.681 394 V HN -0.060 nan 8.190 nan 0.000 0.462 395 V N 0.244 120.072 119.914 -0.143 0.000 2.295 395 V HA -0.302 3.818 4.120 -0.000 0.000 0.246 395 V C 2.460 178.505 176.094 -0.083 0.000 1.049 395 V CA 2.433 64.660 62.300 -0.122 0.000 1.024 395 V CB -0.635 31.126 31.823 -0.103 0.000 0.648 395 V HN 0.554 nan 8.190 nan 0.000 0.447 396 K N -0.073 120.288 120.400 -0.065 0.000 2.032 396 K HA -0.185 4.135 4.320 -0.000 0.000 0.209 396 K C 2.131 178.712 176.600 -0.032 0.000 1.048 396 K CA 1.690 57.953 56.287 -0.041 0.000 0.927 396 K CB -0.253 32.229 32.500 -0.031 0.000 0.712 396 K HN 0.395 nan 8.250 nan 0.000 0.441 397 L N 0.296 121.498 121.223 -0.034 0.000 2.083 397 L HA -0.176 4.163 4.340 -0.000 0.000 0.209 397 L C 2.643 179.511 176.870 -0.002 0.000 1.083 397 L CA 1.224 56.060 54.840 -0.008 0.000 0.752 397 L CB -0.626 41.436 42.059 0.004 0.000 0.899 397 L HN 0.310 nan 8.230 nan 0.000 0.433 398 A N -0.051 122.753 122.820 -0.027 0.000 1.933 398 A HA -0.254 4.065 4.320 -0.000 0.000 0.218 398 A C 2.279 179.846 177.584 -0.027 0.000 1.175 398 A CA 1.835 53.858 52.037 -0.023 0.000 0.628 398 A CB -0.470 18.482 19.000 -0.080 0.000 0.814 398 A HN 0.491 nan 8.150 nan 0.000 0.444 399 E N -0.007 120.175 120.200 -0.030 0.000 2.150 399 E HA -0.182 4.168 4.350 -0.000 0.000 0.193 399 E C 1.630 178.220 176.600 -0.016 0.000 0.985 399 E CA 1.191 57.578 56.400 -0.023 0.000 0.814 399 E CB -0.109 29.580 29.700 -0.019 0.000 0.752 399 E HN 0.749 nan 8.360 nan 0.000 0.466 400 E N -0.119 120.074 120.200 -0.010 0.000 2.427 400 E HA -0.124 4.226 4.350 -0.000 0.000 0.196 400 E C 1.772 178.372 176.600 0.000 0.000 1.028 400 E CA 0.366 56.764 56.400 -0.004 0.000 0.864 400 E CB 0.177 29.878 29.700 0.000 0.000 0.813 400 E HN 0.305 nan 8.360 nan 0.000 0.514 401 Q N 0.155 119.957 119.800 0.003 0.000 2.378 401 Q HA -0.003 4.336 4.340 -0.000 0.000 0.229 401 Q C 1.802 177.801 176.000 -0.003 0.000 0.882 401 Q CA 0.749 56.559 55.803 0.011 0.000 0.936 401 Q CB 0.519 29.278 28.738 0.036 0.000 1.092 401 Q HN 0.216 nan 8.270 nan 0.000 0.535 402 S N -2.179 113.508 115.700 -0.021 0.000 2.514 402 S HA 0.277 4.747 4.470 -0.000 0.000 0.223 402 S C 1.454 176.023 174.600 -0.052 0.000 1.046 402 S CA 0.582 58.753 58.200 -0.047 0.000 0.914 402 S CB 0.751 63.902 63.200 -0.083 0.000 0.807 402 S HN 0.526 nan 8.310 nan 0.000 0.497 403 G N 1.526 110.304 108.800 -0.037 0.000 2.184 403 G HA2 -0.270 3.690 3.960 -0.000 0.000 0.264 403 G HA3 -0.270 3.690 3.960 -0.000 0.000 0.264 403 G C -0.061 174.819 174.900 -0.035 0.000 0.975 403 G CA 0.457 45.539 45.100 -0.031 0.000 0.642 403 G HN 0.603 nan 8.290 nan 0.000 0.536 404 K N 0.974 121.342 120.400 -0.053 0.000 2.174 404 K HA 0.425 4.745 4.320 -0.000 0.000 0.275 404 K C 0.653 177.270 176.600 0.028 0.000 1.015 404 K CA -0.463 55.799 56.287 -0.042 0.000 0.933 404 K CB 0.964 33.366 32.500 -0.162 0.000 1.025 404 K HN 0.482 nan 8.250 nan 0.000 0.463 405 K N 2.036 122.479 120.400 0.072 0.000 2.218 405 K HA 0.311 4.630 4.320 -0.000 0.000 0.276 405 K C -2.668 173.991 176.600 0.099 0.000 1.022 405 K CA -1.934 54.389 56.287 0.060 0.000 0.946 405 K CB 0.442 32.964 32.500 0.036 0.000 1.000 405 K HN 0.138 nan 8.250 nan 0.000 0.468 406 P HA 0.052 nan 4.420 nan 0.000 0.268 406 P C -0.534 176.707 177.300 -0.098 0.000 1.205 406 P CA -0.215 62.874 63.100 -0.017 0.000 0.771 406 P CB 0.439 32.113 31.700 -0.044 0.000 0.858 407 I N -1.167 119.266 120.570 -0.228 0.000 2.957 407 I HA 0.677 4.847 4.170 -0.000 0.000 0.310 407 I C 0.320 176.300 176.117 -0.227 0.000 1.063 407 I CA -0.680 60.457 61.300 -0.272 0.000 1.033 407 I CB 2.651 40.368 38.000 -0.472 0.000 1.230 407 I HN 0.306 nan 8.210 nan 0.000 0.447 408 T N -1.581 112.870 114.554 -0.172 0.000 3.041 408 T HA 0.202 4.551 4.350 -0.000 0.000 0.276 408 T C 0.452 175.085 174.700 -0.110 0.000 0.948 408 T CA -0.100 61.923 62.100 -0.128 0.000 0.885 408 T CB 0.029 68.843 68.868 -0.090 0.000 1.175 408 T HN 0.669 nan 8.240 nan 0.000 0.529 409 Q N 2.319 122.045 119.800 -0.123 0.000 2.199 409 Q HA 0.443 4.783 4.340 -0.000 0.000 0.232 409 Q C 0.023 175.962 176.000 -0.101 0.000 0.969 409 Q CA -0.958 54.789 55.803 -0.093 0.000 0.925 409 Q CB 1.035 29.724 28.738 -0.081 0.000 1.198 409 Q HN 0.357 nan 8.270 nan 0.000 0.494 410 R N 2.632 123.095 120.500 -0.063 0.000 2.486 410 R HA -0.034 4.306 4.340 -0.000 0.000 0.303 410 R C -1.718 174.545 176.300 -0.063 0.000 0.958 410 R CA -0.722 55.354 56.100 -0.040 0.000 1.077 410 R CB 0.089 30.381 30.300 -0.013 0.000 0.921 410 R HN 0.547 nan 8.270 nan 0.000 0.406 411 P HA -0.201 nan 4.420 nan 0.000 0.216 411 P C 0.586 177.858 177.300 -0.047 0.000 1.153 411 P CA 1.856 64.878 63.100 -0.130 0.000 0.858 411 P CB 0.125 31.657 31.700 -0.280 0.000 0.789 412 A N -0.594 122.243 122.820 0.028 0.000 2.125 412 A HA -0.189 4.131 4.320 -0.000 0.000 0.219 412 A C 1.762 179.332 177.584 -0.023 0.000 1.156 412 A CA 1.665 53.713 52.037 0.017 0.000 0.671 412 A CB -1.319 17.694 19.000 0.022 0.000 0.794 412 A HN 0.090 nan 8.150 nan 0.000 0.459 413 D N -0.075 120.304 120.400 -0.034 0.000 2.218 413 D HA -0.090 4.550 4.640 -0.000 0.000 0.204 413 D C 1.537 177.818 176.300 -0.032 0.000 0.976 413 D CA 0.944 54.920 54.000 -0.039 0.000 0.853 413 D CB -0.116 40.658 40.800 -0.044 0.000 0.939 413 D HN 0.521 nan 8.370 nan 0.000 0.481 414 L N -0.369 120.837 121.223 -0.029 0.000 2.567 414 L HA 0.168 4.508 4.340 -0.000 0.000 0.225 414 L C 0.440 177.309 176.870 -0.001 0.000 1.119 414 L CA -0.085 54.746 54.840 -0.014 0.000 0.871 414 L CB 0.084 42.139 42.059 -0.007 0.000 1.036 414 L HN -0.100 nan 8.230 nan 0.000 0.459 415 L N 2.681 123.902 121.223 -0.004 0.000 2.331 415 L HA 0.302 4.642 4.340 -0.000 0.000 0.278 415 L C -1.902 174.975 176.870 0.012 0.000 1.106 415 L CA -1.677 53.165 54.840 0.004 0.000 0.824 415 L CB 0.501 42.561 42.059 0.002 0.000 1.142 415 L HN -0.135 nan 8.230 nan 0.000 0.443 416 P HA 0.353 nan 4.420 nan 0.000 0.278 416 P C -2.694 174.638 177.300 0.053 0.000 1.258 416 P CA -2.000 61.118 63.100 0.031 0.000 0.811 416 P CB 0.214 31.933 31.700 0.031 0.000 1.063 417 P HA 0.011 nan 4.420 nan 0.000 0.266 417 P C 0.367 177.739 177.300 0.119 0.000 1.195 417 P CA 0.594 63.752 63.100 0.096 0.000 0.768 417 P CB 0.161 31.915 31.700 0.089 0.000 0.838 418 E N 1.247 121.552 120.200 0.174 0.000 2.712 418 E HA 0.011 4.361 4.350 -0.000 0.000 0.221 418 E C 1.092 177.822 176.600 0.216 0.000 0.943 418 E CA -0.428 56.074 56.400 0.170 0.000 1.259 418 E CB -0.664 29.136 29.700 0.167 0.000 1.167 418 E HN 0.456 nan 8.360 nan 0.000 0.569 419 W N 2.479 123.833 121.300 0.090 0.000 2.335 419 W HA -0.168 4.492 4.660 -0.000 0.000 0.311 419 W C 1.158 177.730 176.519 0.088 0.000 1.213 419 W CA 2.158 59.561 57.345 0.098 0.000 1.274 419 W CB 0.236 29.746 29.460 0.084 0.000 1.148 419 W HN 0.086 nan 8.180 nan 0.000 0.498 420 E N 0.467 120.742 120.200 0.125 0.000 2.085 420 E HA -0.240 4.109 4.350 -0.000 0.000 0.194 420 E C 2.028 178.585 176.600 -0.071 0.000 0.994 420 E CA 1.815 58.218 56.400 0.006 0.000 0.801 420 E CB -0.653 29.095 29.700 0.079 0.000 0.743 420 E HN 0.253 nan 8.360 nan 0.000 0.453 421 K N 0.091 120.481 120.400 -0.016 0.000 2.057 421 K HA -0.177 4.143 4.320 -0.000 0.000 0.207 421 K C 1.965 178.541 176.600 -0.040 0.000 1.049 421 K CA 1.151 57.431 56.287 -0.012 0.000 0.931 421 K CB 0.100 32.623 32.500 0.038 0.000 0.714 421 K HN 0.025 nan 8.250 nan 0.000 0.440 422 Q N 0.399 120.166 119.800 -0.056 0.000 2.050 422 Q HA -0.091 4.249 4.340 -0.000 0.000 0.202 422 Q C 2.294 178.158 176.000 -0.226 0.000 0.980 422 Q CA 1.523 57.313 55.803 -0.022 0.000 0.840 422 Q CB -0.300 28.408 28.738 -0.049 0.000 0.898 422 Q HN 0.274 nan 8.270 nan 0.000 0.424 423 S N 1.072 116.500 115.700 -0.453 0.000 2.370 423 S HA -0.117 4.353 4.470 -0.000 0.000 0.226 423 S C 1.806 176.184 174.600 -0.371 0.000 1.033 423 S CA 1.109 59.028 58.200 -0.469 0.000 1.011 423 S CB 0.021 62.935 63.200 -0.476 0.000 0.852 423 S HN 0.251 nan 8.310 nan 0.000 0.457 424 K N 1.595 121.835 120.400 -0.266 0.000 2.025 424 K HA -0.003 4.317 4.320 -0.000 0.000 0.207 424 K C 1.979 178.400 176.600 -0.298 0.000 1.049 424 K CA 1.155 57.306 56.287 -0.227 0.000 0.933 424 K CB -0.646 31.775 32.500 -0.131 0.000 0.714 424 K HN 0.503 nan 8.250 nan 0.000 0.438 425 E N 0.842 120.868 120.200 -0.291 0.000 2.077 425 E HA -0.119 4.230 4.350 -0.000 0.000 0.193 425 E C 2.035 178.212 176.600 -0.704 0.000 0.989 425 E CA 1.067 57.247 56.400 -0.367 0.000 0.800 425 E CB -0.136 29.445 29.700 -0.198 0.000 0.746 425 E HN 0.317 nan 8.360 nan 0.000 0.452 426 A N 1.503 123.784 122.820 -0.899 0.000 1.930 426 A HA -0.059 4.261 4.320 -0.000 0.000 0.217 426 A C 2.361 179.241 177.584 -1.173 0.000 1.175 426 A CA 1.450 52.875 52.037 -1.020 0.000 0.627 426 A CB -0.527 18.054 19.000 -0.698 0.000 0.815 426 A HN 0.276 nan 8.150 nan 0.000 0.443 427 A N -0.295 121.813 122.820 -1.187 0.000 2.225 427 A HA 0.010 4.330 4.320 -0.000 0.000 0.215 427 A C 2.078 179.404 177.584 -0.431 0.000 1.164 427 A CA 1.981 53.424 52.037 -0.991 0.000 0.710 427 A CB -1.008 17.691 19.000 -0.500 0.000 0.780 427 A HN 0.773 nan 8.150 nan 0.000 0.473 428 T N -2.764 111.570 114.554 -0.366 0.000 3.086 428 T HA 0.422 4.772 4.350 -0.000 0.000 0.250 428 T C 0.359 174.994 174.700 -0.109 0.000 1.074 428 T CA -0.240 61.749 62.100 -0.184 0.000 0.988 428 T CB -0.406 68.368 68.868 -0.157 0.000 0.988 428 T HN 0.207 nan 8.240 nan 0.000 0.530 429 L N 2.071 123.233 121.223 -0.102 0.000 2.292 429 L HA 0.435 4.774 4.340 -0.000 0.000 0.284 429 L C 0.465 177.405 176.870 0.117 0.000 1.065 429 L CA -1.052 53.825 54.840 0.061 0.000 0.806 429 L CB 1.131 43.325 42.059 0.224 0.000 1.175 429 L HN 0.128 nan 8.230 nan 0.000 0.431 430 K N 2.067 122.524 120.400 0.095 0.000 2.451 430 K HA 0.202 4.521 4.320 -0.000 0.000 0.280 430 K C 0.982 177.639 176.600 0.096 0.000 1.020 430 K CA 1.018 57.344 56.287 0.066 0.000 1.008 430 K CB 0.364 32.882 32.500 0.031 0.000 0.917 430 K HN 0.835 nan 8.250 nan 0.000 0.478 431 G N 4.089 112.904 108.800 0.024 0.000 2.254 431 G HA2 -0.290 3.670 3.960 -0.000 0.000 0.225 431 G HA3 -0.290 3.670 3.960 -0.000 0.000 0.225 431 G C 0.071 174.833 174.900 -0.229 0.000 1.003 431 G CA -0.023 45.048 45.100 -0.048 0.000 0.622 431 G HN 0.703 nan 8.290 nan 0.000 0.507 432 F N 3.172 122.877 119.950 -0.409 0.000 2.612 432 F HA 0.312 4.839 4.527 -0.000 0.000 0.389 432 F C 1.309 176.866 175.800 -0.405 0.000 1.055 432 F CA 0.717 58.323 58.000 -0.656 0.000 1.232 432 F CB 0.630 39.410 39.000 -0.367 0.000 1.044 432 F HN 0.235 nan 8.300 nan 0.000 0.560 433 N N 3.713 121.766 118.700 -1.079 0.000 2.268 433 N HA 0.181 4.921 4.740 -0.000 0.000 0.204 433 N C 1.107 176.107 175.510 -0.850 0.000 1.124 433 N CA 0.320 52.934 53.050 -0.727 0.000 0.838 433 N CB 0.462 38.669 38.487 -0.467 0.000 0.994 433 N HN 0.942 nan 8.380 nan 0.000 0.489 434 G N -0.321 107.480 108.800 -1.665 0.000 2.189 434 G HA2 -0.341 3.619 3.960 -0.000 0.000 0.267 434 G HA3 -0.341 3.619 3.960 -0.000 0.000 0.267 434 G C 0.306 174.949 174.900 -0.428 0.000 0.975 434 G CA 0.964 45.541 45.100 -0.872 0.000 0.644 434 G HN 0.848 nan 8.290 nan 0.000 0.537 435 T N -2.057 112.214 114.554 -0.471 0.000 2.899 435 T HA 0.545 4.895 4.350 -0.000 0.000 0.284 435 T C 0.959 175.641 174.700 -0.030 0.000 1.004 435 T CA 0.283 62.264 62.100 -0.198 0.000 1.043 435 T CB 1.481 70.212 68.868 -0.228 0.000 1.013 435 T HN -0.075 nan 8.240 nan 0.000 0.518 436 D N 0.763 121.199 120.400 0.059 0.000 2.218 436 D HA -0.055 4.585 4.640 -0.000 0.000 0.204 436 D C 1.871 178.264 176.300 0.156 0.000 0.976 436 D CA 1.057 55.224 54.000 0.279 0.000 0.853 436 D CB -0.122 40.825 40.800 0.244 0.000 0.939 436 D HN 0.720 nan 8.370 nan 0.000 0.481 437 E N 0.605 120.681 120.200 -0.207 0.000 2.085 437 E HA -0.151 4.199 4.350 -0.000 0.000 0.194 437 E C 1.566 178.220 176.600 0.090 0.000 0.994 437 E CA 1.050 57.119 56.400 -0.552 0.000 0.801 437 E CB -0.091 28.904 29.700 -1.176 0.000 0.743 437 E HN 0.183 nan 8.360 nan 0.000 0.453 438 D N -0.806 119.684 120.400 0.149 0.000 2.149 438 D HA -0.076 4.564 4.640 -0.000 0.000 0.201 438 D C 1.772 178.487 176.300 0.691 0.000 0.972 438 D CA 0.490 54.748 54.000 0.431 0.000 0.835 438 D CB 0.080 40.843 40.800 -0.062 0.000 0.966 438 D HN -0.006 nan 8.370 nan 0.000 0.476 439 V N 0.558 120.791 119.914 0.532 0.000 2.427 439 V HA -0.193 3.927 4.120 -0.000 0.000 0.248 439 V C 2.480 178.827 176.094 0.422 0.000 1.051 439 V CA 1.056 63.583 62.300 0.379 0.000 1.048 439 V CB -0.387 31.404 31.823 -0.054 0.000 0.666 439 V HN 0.237 nan 8.190 nan 0.000 0.456 440 L N -0.374 121.171 121.223 0.537 0.000 2.046 440 L HA -0.170 4.170 4.340 -0.000 0.000 0.208 440 L C 2.651 179.879 176.870 0.596 0.000 1.077 440 L CA 1.919 57.115 54.840 0.595 0.000 0.747 440 L CB -0.957 41.557 42.059 0.758 0.000 0.896 440 L HN 0.325 nan 8.230 nan 0.000 0.432 441 T N -1.329 113.700 114.554 0.791 0.000 2.720 441 T HA -0.267 4.083 4.350 -0.000 0.000 0.268 441 T C 1.684 176.725 174.700 0.569 0.000 1.037 441 T CA 1.581 64.177 62.100 0.826 0.000 1.144 441 T CB -0.353 69.061 68.868 0.910 0.000 0.864 441 T HN 0.327 nan 8.240 nan 0.000 0.444 442 Y N 1.878 122.436 120.300 0.431 0.000 2.200 442 Y HA 0.078 4.628 4.550 -0.000 0.000 0.290 442 Y C 2.462 178.484 175.900 0.203 0.000 1.137 442 Y CA 0.735 58.991 58.100 0.260 0.000 1.163 442 Y CB -0.687 37.929 38.460 0.259 0.000 0.988 442 Y HN 0.167 nan 8.280 nan 0.000 0.518 443 A N 0.095 122.996 122.820 0.136 0.000 1.930 443 A HA -0.104 4.216 4.320 -0.000 0.000 0.217 443 A C 2.224 179.827 177.584 0.031 0.000 1.175 443 A CA 1.744 53.810 52.037 0.049 0.000 0.627 443 A CB -0.964 18.111 19.000 0.125 0.000 0.815 443 A HN 0.542 nan 8.150 nan 0.000 0.443 444 L N -2.789 118.395 121.223 -0.066 0.000 2.131 444 L HA 0.090 4.430 4.340 -0.000 0.000 0.206 444 L C 0.087 176.549 176.870 -0.679 0.000 1.087 444 L CA 0.649 55.265 54.840 -0.374 0.000 0.767 444 L CB -0.009 41.744 42.059 -0.510 0.000 0.917 444 L HN 0.362 nan 8.230 nan 0.000 0.441 445 F N -1.347 118.636 119.950 0.055 0.000 2.710 445 F HA 0.304 4.831 4.527 -0.000 0.000 0.345 445 F C -1.846 173.876 175.800 -0.130 0.000 1.362 445 F CA -1.559 56.424 58.000 -0.029 0.000 1.175 445 F CB 0.432 39.429 39.000 -0.004 0.000 1.561 445 F HN -0.216 nan 8.300 nan 0.000 0.593 446 P HA -0.210 nan 4.420 nan 0.000 0.216 446 P C 1.396 178.641 177.300 -0.091 0.000 1.150 446 P CA 1.528 64.415 63.100 -0.354 0.000 0.843 446 P CB 0.303 31.757 31.700 -0.409 0.000 0.787 447 Q N -1.319 118.442 119.800 -0.066 0.000 2.389 447 Q HA 0.053 4.393 4.340 -0.000 0.000 0.204 447 Q C 1.940 177.952 176.000 0.020 0.000 0.944 447 Q CA 0.834 56.627 55.803 -0.017 0.000 0.908 447 Q CB -0.456 28.253 28.738 -0.048 0.000 1.002 447 Q HN 0.236 nan 8.270 nan 0.000 0.493 448 V N 0.291 120.227 119.914 0.036 0.000 3.085 448 V HA 0.083 4.202 4.120 -0.000 0.000 0.245 448 V C 2.238 178.345 176.094 0.022 0.000 1.114 448 V CA 0.985 63.296 62.300 0.019 0.000 1.108 448 V CB -0.520 31.276 31.823 -0.044 0.000 0.798 448 V HN 0.187 nan 8.190 nan 0.000 0.471 449 A N 1.201 124.020 122.820 -0.002 0.000 1.903 449 A HA -0.187 4.133 4.320 -0.000 0.000 0.219 449 A C 0.441 177.817 177.584 -0.347 0.000 1.191 449 A CA 2.470 54.356 52.037 -0.251 0.000 0.638 449 A CB -1.920 17.004 19.000 -0.126 0.000 0.823 449 A HN 0.509 nan 8.150 nan 0.000 0.451 450 P HA -0.123 nan 4.420 nan 0.000 0.215 450 P C 1.671 179.018 177.300 0.078 0.000 1.157 450 P CA 1.561 64.691 63.100 0.051 0.000 0.868 450 P CB -0.136 31.620 31.700 0.095 0.000 0.788 451 V N -1.049 118.926 119.914 0.101 0.000 2.358 451 V HA -0.229 3.891 4.120 -0.000 0.000 0.246 451 V C 2.203 178.448 176.094 0.252 0.000 1.047 451 V CA 1.657 64.065 62.300 0.181 0.000 1.035 451 V CB -1.313 30.626 31.823 0.193 0.000 0.658 451 V HN 0.014 nan 8.190 nan 0.000 0.452 452 F N 0.713 120.695 119.950 0.054 0.000 2.102 452 F HA -0.171 4.356 4.527 -0.000 0.000 0.298 452 F C 2.139 178.079 175.800 0.234 0.000 1.105 452 F CA 1.411 59.468 58.000 0.095 0.000 1.239 452 F CB -0.687 38.305 39.000 -0.012 0.000 0.991 452 F HN 0.144 nan 8.300 nan 0.000 0.474 453 F N 0.421 120.308 119.950 -0.106 0.000 2.202 453 F HA -0.214 4.313 4.527 -0.000 0.000 0.301 453 F C 2.614 178.295 175.800 -0.197 0.000 1.082 453 F CA 1.127 58.998 58.000 -0.215 0.000 1.313 453 F CB -0.425 38.590 39.000 0.026 0.000 1.024 453 F HN 0.130 nan 8.300 nan 0.000 0.495 454 E N -0.505 119.723 120.200 0.046 0.000 2.216 454 E HA -0.165 4.185 4.350 -0.000 0.000 0.192 454 E C 1.493 177.947 176.600 -0.243 0.000 0.988 454 E CA 0.836 57.162 56.400 -0.123 0.000 0.834 454 E CB 0.048 29.620 29.700 -0.213 0.000 0.772 454 E HN 0.494 nan 8.360 nan 0.000 0.479 455 H N -0.717 118.348 119.070 -0.008 0.000 2.740 455 H HA 0.114 4.670 4.556 -0.000 0.000 0.265 455 H C 1.872 177.167 175.328 -0.056 0.000 0.978 455 H CA 0.175 56.230 56.048 0.012 0.000 1.198 455 H CB 0.351 30.165 29.762 0.087 0.000 1.467 455 H HN 0.123 nan 8.280 nan 0.000 0.511 456 R N 1.515 121.932 120.500 -0.138 0.000 2.133 456 R HA -0.147 4.193 4.340 -0.000 0.000 0.247 456 R C 2.071 178.319 176.300 -0.086 0.000 1.151 456 R CA 1.420 57.370 56.100 -0.251 0.000 0.971 456 R CB -0.090 29.845 30.300 -0.608 0.000 0.866 456 R HN 0.181 nan 8.270 nan 0.000 0.447 457 A N 0.785 123.570 122.820 -0.059 0.000 2.125 457 A HA -0.161 4.159 4.320 -0.000 0.000 0.219 457 A C 1.657 179.253 177.584 0.019 0.000 1.156 457 A CA 1.550 53.573 52.037 -0.024 0.000 0.671 457 A CB -0.328 18.658 19.000 -0.023 0.000 0.794 457 A HN 0.596 nan 8.150 nan 0.000 0.459 458 E N -0.967 119.268 120.200 0.059 0.000 2.347 458 E HA 0.297 4.646 4.350 -0.000 0.000 0.196 458 E C 0.998 177.634 176.600 0.060 0.000 1.008 458 E CA 0.219 56.690 56.400 0.118 0.000 0.852 458 E CB -0.186 29.669 29.700 0.258 0.000 0.783 458 E HN 0.745 nan 8.360 nan 0.000 0.505 459 G N 1.995 110.768 108.800 -0.045 0.000 2.699 459 G HA2 -0.157 3.803 3.960 -0.000 0.000 0.686 459 G HA3 -0.157 3.803 3.960 -0.000 0.000 0.686 459 G C -2.877 171.839 174.900 -0.306 0.000 1.301 459 G CA -0.812 44.236 45.100 -0.088 0.000 0.816 459 G HN -0.090 nan 8.290 nan 0.000 0.595 460 P HA 0.287 nan 4.420 nan 0.000 0.271 460 P C -0.486 176.689 177.300 -0.208 0.000 1.218 460 P CA 0.235 63.211 63.100 -0.207 0.000 0.780 460 P CB 0.693 32.361 31.700 -0.052 0.000 0.901 461 H N -0.678 118.433 119.070 0.068 0.000 2.824 461 H HA 0.550 5.106 4.556 -0.000 0.000 0.345 461 H C -0.199 175.161 175.328 0.054 0.000 1.252 461 H CA -0.726 55.354 56.048 0.054 0.000 1.246 461 H CB 1.483 31.277 29.762 0.052 0.000 1.908 461 H HN 0.342 nan 8.280 nan 0.000 0.601 462 S N 0.050 115.863 115.700 0.189 0.000 2.542 462 S HA 0.370 4.840 4.470 -0.000 0.000 0.293 462 S C 0.507 175.155 174.600 0.081 0.000 1.089 462 S CA -0.556 57.709 58.200 0.110 0.000 0.961 462 S CB 0.787 64.029 63.200 0.069 0.000 1.062 462 S HN 0.466 nan 8.310 nan 0.000 0.483 463 V N 1.730 121.682 119.914 0.064 0.000 3.483 463 V HA 0.666 4.786 4.120 -0.000 0.000 0.301 463 V C 0.734 176.890 176.094 0.102 0.000 1.389 463 V CA 0.180 62.538 62.300 0.097 0.000 1.101 463 V CB -0.626 31.279 31.823 0.137 0.000 0.971 463 V HN 0.816 nan 8.190 nan 0.000 0.434 464 A N 0.906 123.670 122.820 -0.093 0.000 2.287 464 A HA 0.718 5.038 4.320 -0.000 0.000 0.273 464 A C 0.117 177.595 177.584 -0.176 0.000 1.091 464 A CA -0.598 51.243 52.037 -0.326 0.000 0.817 464 A CB 0.344 18.763 19.000 -0.968 0.000 1.069 464 A HN 0.497 nan 8.150 nan 0.000 0.492 465 L N 1.029 122.148 121.223 -0.173 0.000 2.461 465 L HA 0.239 4.579 4.340 -0.000 0.000 0.272 465 L C 1.342 178.154 176.870 -0.097 0.000 1.197 465 L CA -0.196 54.581 54.840 -0.105 0.000 0.836 465 L CB 0.359 42.366 42.059 -0.088 0.000 1.105 465 L HN 0.936 nan 8.230 nan 0.000 0.477 466 T N -2.902 111.615 114.554 -0.062 0.000 2.847 466 T HA 0.116 4.466 4.350 -0.000 0.000 0.279 466 T C 0.771 175.448 174.700 -0.038 0.000 0.984 466 T CA -0.861 61.211 62.100 -0.046 0.000 0.988 466 T CB 1.157 70.006 68.868 -0.032 0.000 1.040 466 T HN 0.522 nan 8.240 nan 0.000 0.528 467 D N 0.788 121.171 120.400 -0.029 0.000 2.123 467 D HA -0.128 4.512 4.640 -0.000 0.000 0.196 467 D C 2.339 178.627 176.300 -0.021 0.000 0.992 467 D CA 1.664 55.651 54.000 -0.023 0.000 0.833 467 D CB -0.595 40.195 40.800 -0.017 0.000 0.954 467 D HN 0.742 nan 8.370 nan 0.000 0.455 468 A N 1.083 123.891 122.820 -0.020 0.000 1.877 468 A HA -0.242 4.078 4.320 -0.000 0.000 0.216 468 A C 2.165 179.736 177.584 -0.021 0.000 1.186 468 A CA 1.498 53.524 52.037 -0.018 0.000 0.620 468 A CB -0.635 18.355 19.000 -0.017 0.000 0.822 468 A HN 0.236 nan 8.150 nan 0.000 0.443 469 Q N -1.270 118.514 119.800 -0.027 0.000 2.119 469 Q HA -0.096 4.244 4.340 -0.000 0.000 0.201 469 Q C 2.056 178.037 176.000 -0.030 0.000 0.972 469 Q CA 1.177 56.962 55.803 -0.031 0.000 0.847 469 Q CB -0.274 28.441 28.738 -0.039 0.000 0.903 469 Q HN 0.528 nan 8.270 nan 0.000 0.433 470 L N 1.450 122.655 121.223 -0.030 0.000 1.994 470 L HA -0.183 4.156 4.340 -0.000 0.000 0.208 470 L C 2.267 179.126 176.870 -0.018 0.000 1.071 470 L CA 1.881 56.706 54.840 -0.025 0.000 0.745 470 L CB -0.425 41.620 42.059 -0.023 0.000 0.892 470 L HN 0.035 nan 8.230 nan 0.000 0.431 471 K N -0.936 119.454 120.400 -0.016 0.000 2.147 471 K HA -0.126 4.194 4.320 -0.000 0.000 0.205 471 K C 1.851 178.444 176.600 -0.013 0.000 1.049 471 K CA 1.140 57.420 56.287 -0.012 0.000 0.936 471 K CB -0.118 32.375 32.500 -0.011 0.000 0.722 471 K HN 0.393 nan 8.250 nan 0.000 0.446 472 A N 0.875 123.686 122.820 -0.016 0.000 2.067 472 A HA -0.145 4.175 4.320 -0.000 0.000 0.219 472 A C 1.812 179.386 177.584 -0.017 0.000 1.158 472 A CA 1.382 53.410 52.037 -0.016 0.000 0.661 472 A CB -0.304 18.685 19.000 -0.018 0.000 0.801 472 A HN 0.547 nan 8.150 nan 0.000 0.452 473 E N -0.722 119.467 120.200 -0.018 0.000 2.371 473 E HA 0.274 4.624 4.350 -0.000 0.000 0.194 473 E C 0.812 177.404 176.600 -0.014 0.000 1.012 473 E CA 0.399 56.788 56.400 -0.019 0.000 0.860 473 E CB 0.005 29.691 29.700 -0.023 0.000 0.811 473 E HN 0.607 nan 8.360 nan 0.000 0.502 474 A N 0.000 122.813 122.820 -0.011 0.000 2.254 474 A HA 0.000 4.320 4.320 -0.000 0.000 0.244 474 A CA 0.000 52.032 52.037 -0.008 0.000 0.836 474 A CB 0.000 18.997 19.000 -0.006 0.000 0.831 474 A HN 0.000 nan 8.150 nan 0.000 0.486