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 3nqh_1_A DATA FIRST_RESID 22 DATA SEQUENCE KTEKVVNNGI PWFDDRGEIV NAHGACIVEE NGRYYLFGEY KSDKSNAFPG DATA SEQUENCE FSCYSSDDLV NWKFERVVLP XQSSGILGPD RVGERVKVXK CPSTGEYVXY DATA SEQUENCE XHADDXNYKD PHIGYATCST IAGEYKLHGP LLYEGKPIRR WDXGTYQDTD DATA SEQUENCE GTGYLLLHGG IVYRLSKDYR TAEEKVVSGV GGSHGESPAX FKKDGTYFFL DATA SEQUENCE FSNLTSWEKN DNFYFTAPSV KGPWTRQGLF APEGSLTYNS QTTFVFPLKC DATA SEQUENCE GEDTIPXFXG DRWSYPHQAS AATYVWXPXQ VDGTKLSIPE YWPSWDVDKL DATA SEQUENCE KPVNPLRKGK TVDLKKITFS KEADWKVEEG RISSNVKGST LSIPFTGSCV DATA SEQUENCE AVXGETNCHS GYARXNILDK KGEKIYSSLV DFYSKANDHA TRFKTPQLAE DATA SEQUENCE GEYTLVIEVT GISPTWTDKT KRIYGSDDCF VTITDIVKL 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 22 K HA 0.000 nan 4.320 nan 0.000 0.191 22 K C 0.000 176.562 176.600 -0.064 0.000 0.988 22 K CA 0.000 56.257 56.287 -0.050 0.000 0.838 22 K CB 0.000 32.471 32.500 -0.048 0.000 1.064 23 T N 4.189 118.700 114.554 -0.071 0.000 2.752 23 T HA 0.217 4.566 4.350 -0.002 0.000 0.295 23 T C 0.259 174.893 174.700 -0.110 0.000 0.923 23 T CA -0.083 61.962 62.100 -0.092 0.000 1.112 23 T CB 0.363 69.174 68.868 -0.094 0.000 0.884 23 T HN 0.601 nan 8.240 nan 0.000 0.525 24 E N 2.177 122.300 120.200 -0.129 0.000 2.374 24 E HA 0.165 4.514 4.350 -0.002 0.000 0.260 24 E C 0.495 176.980 176.600 -0.192 0.000 1.101 24 E CA -0.552 55.758 56.400 -0.149 0.000 0.907 24 E CB 0.568 30.174 29.700 -0.155 0.000 1.014 24 E HN 0.339 nan 8.360 nan 0.000 0.427 25 K N 0.806 121.089 120.400 -0.196 0.000 2.592 25 K HA 0.222 4.540 4.320 -0.002 0.000 0.203 25 K C -0.773 175.649 176.600 -0.297 0.000 1.070 25 K CA -0.082 56.067 56.287 -0.230 0.000 1.062 25 K CB 0.918 33.320 32.500 -0.163 0.000 0.814 25 K HN 0.161 nan 8.250 nan 0.000 0.502 26 V N 1.909 121.633 119.914 -0.315 0.000 2.394 26 V HA 0.258 4.377 4.120 -0.002 0.000 0.282 26 V C 0.292 176.085 176.094 -0.501 0.000 1.031 26 V CA -0.949 61.135 62.300 -0.360 0.000 0.881 26 V CB 1.914 33.590 31.823 -0.245 0.000 0.982 26 V HN -0.149 nan 8.190 nan 0.000 0.451 27 V N 5.169 124.664 119.914 -0.698 0.000 2.432 27 V HA 0.243 4.362 4.120 -0.002 0.000 0.271 27 V C 0.285 176.144 176.094 -0.391 0.000 1.046 27 V CA -0.340 61.521 62.300 -0.732 0.000 0.945 27 V CB 0.835 32.052 31.823 -1.009 0.000 0.992 27 V HN 0.937 nan 8.190 nan 0.000 0.471 28 N N 4.723 123.313 118.700 -0.183 0.000 2.546 28 N HA 0.299 5.038 4.740 -0.002 0.000 0.238 28 N C -0.439 175.242 175.510 0.285 0.000 0.984 28 N CA -0.541 52.544 53.050 0.058 0.000 0.935 28 N CB 0.556 39.071 38.487 0.047 0.000 1.122 28 N HN 0.577 nan 8.380 nan 0.000 0.510 29 N N 0.985 119.825 118.700 0.233 0.000 2.492 29 N HA 0.098 4.837 4.740 -0.002 0.000 0.260 29 N C 1.341 176.954 175.510 0.171 0.000 1.215 29 N CA 0.763 53.970 53.050 0.262 0.000 0.923 29 N CB 1.034 39.720 38.487 0.332 0.000 1.092 29 N HN 0.831 nan 8.380 nan 0.000 0.448 30 G N 0.550 109.386 108.800 0.060 0.000 2.155 30 G HA2 -0.257 3.702 3.960 -0.002 0.000 0.257 30 G HA3 -0.257 3.702 3.960 -0.002 0.000 0.257 30 G C 0.182 175.030 174.900 -0.087 0.000 0.983 30 G CA 0.885 45.971 45.100 -0.024 0.000 0.676 30 G HN 0.730 nan 8.290 nan 0.000 0.528 31 I N -3.018 117.491 120.570 -0.102 0.000 2.785 31 I HA 0.800 4.969 4.170 -0.002 0.000 0.302 31 I C -2.658 173.296 176.117 -0.273 0.000 1.069 31 I CA -3.356 57.887 61.300 -0.096 0.000 1.045 31 I CB 2.148 40.148 38.000 -0.001 0.000 1.236 31 I HN -0.171 nan 8.210 nan 0.000 0.429 32 P HA 0.109 nan 4.420 nan 0.000 0.269 32 P C -1.426 175.590 177.300 -0.473 0.000 1.209 32 P CA 0.229 63.088 63.100 -0.401 0.000 0.776 32 P CB 0.247 31.810 31.700 -0.227 0.000 0.876 33 W N 2.177 123.150 121.300 -0.545 0.000 2.706 33 W HA 0.488 5.147 4.660 -0.002 0.000 0.346 33 W C -0.776 175.337 176.519 -0.677 0.000 1.071 33 W CA -0.288 56.729 57.345 -0.547 0.000 1.206 33 W CB 0.204 29.514 29.460 -0.251 0.000 1.413 33 W HN 0.220 nan 8.180 nan 0.000 0.542 34 F N 1.195 121.284 119.950 0.232 0.000 2.546 34 F HA 0.254 4.779 4.527 -0.003 0.000 0.320 34 F C 0.689 176.589 175.800 0.167 0.000 1.076 34 F CA -0.943 57.155 58.000 0.163 0.000 0.928 34 F CB 1.082 40.139 39.000 0.094 0.000 1.189 34 F HN 0.152 nan 8.300 nan 0.000 0.465 35 D N -0.261 120.368 120.400 0.381 0.000 2.507 35 D HA 0.087 4.726 4.640 -0.002 0.000 0.280 35 D C 0.888 177.342 176.300 0.257 0.000 1.219 35 D CA -0.335 53.873 54.000 0.347 0.000 1.085 35 D CB 0.135 41.223 40.800 0.479 0.000 1.134 35 D HN 0.533 nan 8.370 nan 0.000 0.583 36 D N -0.246 120.292 120.400 0.230 0.000 2.149 36 D HA -0.246 4.393 4.640 -0.002 0.000 0.198 36 D C 1.420 177.801 176.300 0.134 0.000 0.990 36 D CA 1.093 55.184 54.000 0.151 0.000 0.839 36 D CB -0.373 40.510 40.800 0.138 0.000 0.948 36 D HN 0.435 nan 8.370 nan 0.000 0.460 37 R N -0.341 120.255 120.500 0.162 0.000 2.323 37 R HA 0.230 4.569 4.340 -0.002 0.000 0.198 37 R C 1.502 177.870 176.300 0.113 0.000 0.988 37 R CA 0.532 56.703 56.100 0.118 0.000 1.041 37 R CB -0.066 30.293 30.300 0.097 0.000 0.926 37 R HN 0.346 nan 8.270 nan 0.000 0.476 38 G N 1.268 110.154 108.800 0.144 0.000 2.143 38 G HA2 -0.240 3.719 3.960 -0.002 0.000 0.248 38 G HA3 -0.240 3.719 3.960 -0.002 0.000 0.248 38 G C -0.242 174.803 174.900 0.241 0.000 0.991 38 G CA -0.060 45.112 45.100 0.121 0.000 0.689 38 G HN 0.255 nan 8.290 nan 0.000 0.522 39 E N -0.278 120.094 120.200 0.287 0.000 2.248 39 E HA 0.483 4.832 4.350 -0.002 0.000 0.272 39 E C 1.051 177.890 176.600 0.400 0.000 1.008 39 E CA -0.921 55.664 56.400 0.308 0.000 0.856 39 E CB 1.297 31.094 29.700 0.162 0.000 1.120 39 E HN 0.354 nan 8.360 nan 0.000 0.397 40 I N 1.698 122.477 120.570 0.350 0.000 2.683 40 I HA -0.095 4.074 4.170 -0.002 0.000 0.286 40 I C 0.271 176.464 176.117 0.127 0.000 1.175 40 I CA -0.061 61.346 61.300 0.178 0.000 1.429 40 I CB 0.342 38.412 38.000 0.118 0.000 1.371 40 I HN 0.064 nan 8.210 nan 0.000 0.569 41 V N 6.743 126.653 119.914 -0.005 0.000 2.421 41 V HA -0.019 4.100 4.120 -0.002 0.000 0.271 41 V C 0.492 176.507 176.094 -0.133 0.000 1.031 41 V CA 0.089 62.237 62.300 -0.252 0.000 1.032 41 V CB 0.163 31.742 31.823 -0.407 0.000 1.009 41 V HN 0.646 nan 8.190 nan 0.000 0.477 42 N N 4.658 123.415 118.700 0.094 0.000 2.898 42 N HA 0.540 5.279 4.740 -0.002 0.000 0.245 42 N C -0.521 175.172 175.510 0.305 0.000 1.185 42 N CA -0.168 53.012 53.050 0.217 0.000 0.879 42 N CB 1.287 39.916 38.487 0.237 0.000 1.157 42 N HN 0.745 nan 8.380 nan 0.000 0.503 43 A N 3.522 126.282 122.820 -0.099 0.000 2.855 43 A HA 0.348 4.667 4.320 -0.002 0.000 0.313 43 A C -0.959 176.537 177.584 -0.146 0.000 1.173 43 A CA -0.666 51.382 52.037 0.018 0.000 0.753 43 A CB 0.189 19.177 19.000 -0.019 0.000 1.200 43 A HN 0.593 nan 8.150 nan 0.000 0.442 44 H N 0.198 119.460 119.070 0.320 0.000 2.525 44 H HA 0.512 5.067 4.556 -0.002 0.000 0.340 44 H C 1.216 176.732 175.328 0.315 0.000 1.168 44 H CA 0.348 56.545 56.048 0.249 0.000 1.247 44 H CB 1.623 31.503 29.762 0.197 0.000 1.568 44 H HN 1.222 nan 8.280 nan 0.000 0.536 45 G N 0.573 109.581 108.800 0.347 0.000 2.356 45 G HA2 -0.188 3.771 3.960 -0.002 0.000 0.296 45 G HA3 -0.188 3.771 3.960 -0.002 0.000 0.296 45 G C 0.431 175.477 174.900 0.243 0.000 1.022 45 G CA 0.423 45.766 45.100 0.405 0.000 0.961 45 G HN 0.866 nan 8.290 nan 0.000 0.510 46 A N -1.299 121.607 122.820 0.144 0.000 2.240 46 A HA 0.909 5.228 4.320 -0.002 0.000 0.292 46 A C 0.998 178.511 177.584 -0.118 0.000 1.121 46 A CA 0.326 52.380 52.037 0.028 0.000 0.851 46 A CB 0.821 19.808 19.000 -0.023 0.000 1.167 46 A HN 2.147 nan 8.150 nan 0.000 0.503 47 C N -1.683 117.452 119.300 -0.275 0.000 3.285 47 C HA 0.873 5.332 4.460 -0.002 0.000 0.320 47 C C -0.756 174.001 174.990 -0.387 0.000 1.411 47 C CA -0.858 57.697 59.018 -0.771 0.000 1.429 47 C CB 0.136 27.096 27.740 -1.301 0.000 1.812 47 C HN 0.734 nan 8.230 nan 0.000 0.454 48 I N 1.168 121.528 120.570 -0.350 0.000 2.545 48 I HA 0.646 4.815 4.170 -0.002 0.000 0.292 48 I C -0.887 175.320 176.117 0.151 0.000 1.040 48 I CA -0.668 60.552 61.300 -0.134 0.000 1.068 48 I CB 2.188 39.879 38.000 -0.516 0.000 1.251 48 I HN 0.592 nan 8.210 nan 0.000 0.424 49 V N 4.573 124.675 119.914 0.314 0.000 2.531 49 V HA 0.346 4.465 4.120 -0.002 0.000 0.301 49 V C -0.080 176.302 176.094 0.479 0.000 1.034 49 V CA -0.720 61.857 62.300 0.461 0.000 0.865 49 V CB 1.847 33.952 31.823 0.469 0.000 0.995 49 V HN 0.651 nan 8.190 nan 0.000 0.424 50 E N 3.952 124.458 120.200 0.510 0.000 2.301 50 E HA 0.447 4.796 4.350 -0.002 0.000 0.275 50 E C -0.750 176.013 176.600 0.273 0.000 1.030 50 E CA -0.181 56.436 56.400 0.362 0.000 0.852 50 E CB 1.593 31.541 29.700 0.414 0.000 1.060 50 E HN 0.884 nan 8.360 nan 0.000 0.401 51 E N 3.953 124.274 120.200 0.202 0.000 2.406 51 E HA 0.142 4.490 4.350 -0.002 0.000 0.297 51 E C -1.053 175.624 176.600 0.128 0.000 0.917 51 E CA -0.492 56.013 56.400 0.176 0.000 0.795 51 E CB 0.322 30.124 29.700 0.171 0.000 1.285 51 E HN 0.532 nan 8.360 nan 0.000 0.400 52 N N 3.309 122.052 118.700 0.071 0.000 2.725 52 N HA -0.233 4.506 4.740 -0.002 0.000 0.251 52 N C 0.613 176.122 175.510 -0.002 0.000 1.031 52 N CA 1.877 54.952 53.050 0.041 0.000 0.720 52 N CB -1.169 37.353 38.487 0.058 0.000 0.930 52 N HN 1.107 nan 8.380 nan 0.000 0.543 53 G N -1.293 107.470 108.800 -0.062 0.000 2.179 53 G HA2 -0.354 3.605 3.960 -0.002 0.000 0.260 53 G HA3 -0.354 3.605 3.960 -0.002 0.000 0.260 53 G C 0.168 174.918 174.900 -0.249 0.000 0.977 53 G CA 0.729 45.752 45.100 -0.128 0.000 0.641 53 G HN 0.591 nan 8.290 nan 0.000 0.533 54 R N -0.984 119.371 120.500 -0.241 0.000 2.778 54 R HA 0.643 4.982 4.340 -0.002 0.000 0.277 54 R C -1.075 174.959 176.300 -0.443 0.000 0.977 54 R CA -0.825 55.078 56.100 -0.329 0.000 0.950 54 R CB 1.162 31.338 30.300 -0.207 0.000 1.165 54 R HN 0.168 nan 8.270 nan 0.000 0.474 55 Y N 0.809 121.011 120.300 -0.163 0.000 2.341 55 Y HA 0.341 4.890 4.550 -0.002 0.000 0.337 55 Y C -0.643 175.152 175.900 -0.175 0.000 1.014 55 Y CA -0.670 57.395 58.100 -0.058 0.000 1.111 55 Y CB 1.178 39.589 38.460 -0.083 0.000 1.194 55 Y HN 0.392 nan 8.280 nan 0.000 0.462 56 Y N 3.498 123.913 120.300 0.191 0.000 2.328 56 Y HA 0.399 4.948 4.550 -0.002 0.000 0.333 56 Y C -0.676 175.136 175.900 -0.145 0.000 0.958 56 Y CA -1.008 57.083 58.100 -0.016 0.000 1.167 56 Y CB 1.380 39.765 38.460 -0.125 0.000 1.151 56 Y HN 0.471 nan 8.280 nan 0.000 0.470 57 L N 5.453 126.577 121.223 -0.165 0.000 2.255 57 L HA 0.548 4.887 4.340 -0.002 0.000 0.289 57 L C -1.615 175.063 176.870 -0.321 0.000 1.046 57 L CA -0.304 54.358 54.840 -0.297 0.000 0.816 57 L CB -0.476 41.164 42.059 -0.699 0.000 1.197 57 L HN 0.338 nan 8.230 nan 0.000 0.427 58 F N 3.873 123.780 119.950 -0.072 0.000 2.443 58 F HA 0.840 5.366 4.527 -0.002 0.000 0.335 58 F C 0.968 176.742 175.800 -0.043 0.000 1.104 58 F CA 0.038 58.007 58.000 -0.053 0.000 1.013 58 F CB 1.917 40.847 39.000 -0.116 0.000 1.136 58 F HN 0.627 nan 8.300 nan 0.000 0.470 59 G N 1.577 110.524 108.800 0.244 0.000 2.619 59 G HA2 0.414 4.373 3.960 -0.002 0.000 0.305 59 G HA3 0.414 4.373 3.960 -0.002 0.000 0.305 59 G C -1.818 173.378 174.900 0.493 0.000 1.330 59 G CA -0.952 44.310 45.100 0.270 0.000 0.789 59 G HN 0.450 nan 8.290 nan 0.000 0.487 60 E N -0.188 120.365 120.200 0.589 0.000 2.259 60 E HA 0.204 4.553 4.350 -0.002 0.000 0.281 60 E C -1.264 175.703 176.600 0.612 0.000 1.037 60 E CA -0.330 56.501 56.400 0.718 0.000 0.854 60 E CB 1.566 31.692 29.700 0.711 0.000 1.051 60 E HN 0.360 nan 8.360 nan 0.000 0.409 61 Y N 4.716 125.219 120.300 0.339 0.000 2.724 61 Y HA 0.078 4.628 4.550 -0.001 0.000 0.332 61 Y C -0.286 175.718 175.900 0.174 0.000 1.276 61 Y CA -0.830 57.422 58.100 0.252 0.000 1.597 61 Y CB -0.245 38.315 38.460 0.168 0.000 1.584 61 Y HN 0.217 nan 8.280 nan 0.000 0.478 62 K N 1.785 122.303 120.400 0.197 0.000 2.380 62 K HA 0.072 4.391 4.320 -0.002 0.000 0.267 62 K C 0.170 176.710 176.600 -0.100 0.000 0.990 62 K CA -0.029 56.296 56.287 0.064 0.000 0.946 62 K CB 1.169 33.700 32.500 0.052 0.000 0.937 62 K HN 0.483 nan 8.250 nan 0.000 0.491 63 S N 0.417 116.056 115.700 -0.101 0.000 2.578 63 S HA 0.194 4.663 4.470 -0.002 0.000 0.301 63 S C 0.062 174.571 174.600 -0.151 0.000 1.091 63 S CA -0.723 57.398 58.200 -0.133 0.000 1.032 63 S CB 0.909 64.042 63.200 -0.112 0.000 1.064 63 S HN 0.389 nan 8.310 nan 0.000 0.508 64 D N 1.862 122.177 120.400 -0.142 0.000 2.349 64 D HA 0.074 4.713 4.640 -0.002 0.000 0.215 64 D C 1.415 177.603 176.300 -0.186 0.000 1.016 64 D CA 0.365 54.272 54.000 -0.156 0.000 0.870 64 D CB 0.231 41.027 40.800 -0.006 0.000 0.917 64 D HN 0.570 nan 8.370 nan 0.000 0.524 65 K N 0.563 120.880 120.400 -0.139 0.000 2.021 65 K HA -0.050 4.269 4.320 -0.002 0.000 0.205 65 K C 0.513 177.040 176.600 -0.122 0.000 1.047 65 K CA 0.748 56.967 56.287 -0.114 0.000 0.943 65 K CB 0.373 32.826 32.500 -0.079 0.000 0.725 65 K HN 0.117 nan 8.250 nan 0.000 0.439 66 S N -1.383 114.251 115.700 -0.110 0.000 2.615 66 S HA 0.148 4.617 4.470 -0.002 0.000 0.269 66 S C -0.260 174.312 174.600 -0.047 0.000 1.161 66 S CA -0.897 57.260 58.200 -0.071 0.000 0.817 66 S CB 0.977 64.161 63.200 -0.026 0.000 1.131 66 S HN 0.202 nan 8.310 nan 0.000 0.467 67 N N 0.637 119.354 118.700 0.027 0.000 2.521 67 N HA 0.232 4.971 4.740 -0.002 0.000 0.188 67 N C 0.575 176.137 175.510 0.087 0.000 1.146 67 N CA 0.619 53.727 53.050 0.098 0.000 0.893 67 N CB -0.366 38.262 38.487 0.235 0.000 0.975 67 N HN 0.893 nan 8.380 nan 0.000 0.451 68 A N 0.111 122.958 122.820 0.045 0.000 2.466 68 A HA 0.134 4.452 4.320 -0.002 0.000 0.238 68 A C -0.151 177.484 177.584 0.084 0.000 1.074 68 A CA -0.440 51.627 52.037 0.050 0.000 0.774 68 A CB -0.356 18.658 19.000 0.023 0.000 1.015 68 A HN 0.347 nan 8.150 nan 0.000 0.498 69 F N 4.049 123.962 119.950 -0.061 0.000 2.571 69 F HA 0.328 4.854 4.527 -0.002 0.000 0.390 69 F C -1.320 174.433 175.800 -0.077 0.000 1.043 69 F CA -1.431 56.512 58.000 -0.096 0.000 1.164 69 F CB 0.734 39.639 39.000 -0.158 0.000 1.049 69 F HN 0.360 nan 8.300 nan 0.000 0.552 70 P HA 0.344 nan 4.420 nan 0.000 0.290 70 P C -0.177 176.753 177.300 -0.616 0.000 1.447 70 P CA 0.393 63.225 63.100 -0.447 0.000 1.127 70 P CB 0.477 32.078 31.700 -0.167 0.000 1.555 71 G N 0.556 108.420 108.800 -1.560 0.000 2.619 71 G HA2 -0.035 3.924 3.960 -0.002 0.000 0.686 71 G HA3 -0.035 3.924 3.960 -0.002 0.000 0.686 71 G C -1.411 173.277 174.900 -0.353 0.000 1.256 71 G CA -1.036 43.431 45.100 -1.055 0.000 0.826 71 G HN -0.038 nan 8.290 nan 0.000 0.619 72 F N 1.516 121.564 119.950 0.164 0.000 2.427 72 F HA 0.710 5.236 4.527 -0.002 0.000 0.346 72 F C 1.127 176.976 175.800 0.081 0.000 1.120 72 F CA -0.419 57.722 58.000 0.236 0.000 1.033 72 F CB 2.018 41.173 39.000 0.258 0.000 1.126 72 F HN 0.784 nan 8.300 nan 0.000 0.462 73 S N 1.537 117.407 115.700 0.283 0.000 2.713 73 S HA 0.726 5.195 4.470 -0.002 0.000 0.283 73 S C -0.714 173.865 174.600 -0.035 0.000 1.161 73 S CA -0.753 57.441 58.200 -0.009 0.000 0.999 73 S CB 1.860 65.116 63.200 0.094 0.000 1.039 73 S HN 0.815 nan 8.310 nan 0.000 0.548 74 C N 1.723 120.812 119.300 -0.352 0.000 2.551 74 C HA 0.777 5.236 4.460 -0.002 0.000 0.332 74 C C -1.922 172.724 174.990 -0.572 0.000 1.139 74 C CA -0.524 58.217 59.018 -0.463 0.000 1.328 74 C CB -0.430 27.007 27.740 -0.506 0.000 1.903 74 C HN 0.854 nan 8.230 nan 0.000 0.459 75 Y N 3.031 123.169 120.300 -0.270 0.000 2.562 75 Y HA 0.749 5.298 4.550 -0.002 0.000 0.343 75 Y C 0.598 176.501 175.900 0.005 0.000 1.025 75 Y CA -0.285 57.774 58.100 -0.069 0.000 1.082 75 Y CB 2.186 40.648 38.460 0.004 0.000 1.264 75 Y HN 0.786 nan 8.280 nan 0.000 0.478 76 S N 0.297 116.146 115.700 0.248 0.000 2.599 76 S HA 0.952 5.421 4.470 -0.002 0.000 0.287 76 S C -0.848 173.761 174.600 0.015 0.000 1.105 76 S CA -0.544 57.633 58.200 -0.039 0.000 0.899 76 S CB 1.947 64.794 63.200 -0.587 0.000 1.100 76 S HN 0.926 nan 8.310 nan 0.000 0.482 77 S N -0.433 115.112 115.700 -0.258 0.000 2.615 77 S HA 0.563 5.032 4.470 -0.002 0.000 0.269 77 S C -1.041 173.425 174.600 -0.224 0.000 1.161 77 S CA -0.327 57.618 58.200 -0.425 0.000 0.817 77 S CB 1.297 63.817 63.200 -1.134 0.000 1.131 77 S HN 0.830 nan 8.310 nan 0.000 0.467 78 D N -0.768 119.526 120.400 -0.176 0.000 2.398 78 D HA 0.153 4.792 4.640 -0.002 0.000 0.210 78 D C 0.337 176.678 176.300 0.067 0.000 1.094 78 D CA 0.319 54.292 54.000 -0.044 0.000 0.839 78 D CB -0.079 40.676 40.800 -0.074 0.000 0.963 78 D HN 0.608 nan 8.370 nan 0.000 0.506 79 D N -0.173 120.169 120.400 -0.096 0.000 2.538 79 D HA 0.073 4.712 4.640 -0.002 0.000 0.241 79 D C 1.167 177.235 176.300 -0.387 0.000 1.297 79 D CA -0.482 53.416 54.000 -0.170 0.000 0.804 79 D CB -0.535 40.143 40.800 -0.203 0.000 1.122 79 D HN 0.115 nan 8.370 nan 0.000 0.519 80 L N -0.295 120.560 121.223 -0.613 0.000 4.429 80 L HA -0.261 4.078 4.340 -0.002 0.000 0.422 80 L C 0.405 176.955 176.870 -0.533 0.000 1.149 80 L CA 0.496 54.969 54.840 -0.611 0.000 0.972 80 L CB -1.615 40.202 42.059 -0.404 0.000 2.059 80 L HN 0.158 nan 8.230 nan 0.000 0.870 81 V N -2.810 116.615 119.914 -0.816 0.000 3.141 81 V HA 0.171 4.290 4.120 -0.002 0.000 0.225 81 V C 0.888 176.505 176.094 -0.795 0.000 1.352 81 V CA 0.588 62.455 62.300 -0.721 0.000 1.316 81 V CB 0.507 32.012 31.823 -0.529 0.000 1.126 81 V HN 0.334 nan 8.190 nan 0.000 0.493 82 N N 1.018 119.286 118.700 -0.720 0.000 2.589 82 N HA 0.213 4.952 4.740 -0.002 0.000 0.232 82 N C -1.345 173.892 175.510 -0.456 0.000 1.015 82 N CA -0.127 52.654 53.050 -0.449 0.000 0.931 82 N CB 0.626 38.946 38.487 -0.279 0.000 1.150 82 N HN 0.381 nan 8.380 nan 0.000 0.512 83 W N 2.152 123.413 121.300 -0.065 0.000 2.315 83 W HA 0.275 4.934 4.660 -0.002 0.000 0.316 83 W C 0.595 177.195 176.519 0.135 0.000 1.211 83 W CA -0.670 56.688 57.345 0.021 0.000 1.201 83 W CB 0.919 30.367 29.460 -0.020 0.000 1.184 83 W HN -0.061 nan 8.180 nan 0.000 0.544 84 K N 3.697 124.332 120.400 0.393 0.000 2.221 84 K HA 0.327 4.645 4.320 -0.002 0.000 0.258 84 K C -0.973 175.862 176.600 0.392 0.000 0.944 84 K CA -1.270 55.204 56.287 0.312 0.000 0.823 84 K CB 1.281 33.862 32.500 0.136 0.000 1.113 84 K HN 0.365 nan 8.250 nan 0.000 0.431 85 F N 3.392 123.455 119.950 0.189 0.000 2.504 85 F HA 0.033 4.559 4.527 -0.001 0.000 0.369 85 F C 1.204 176.929 175.800 -0.126 0.000 1.082 85 F CA 0.322 58.260 58.000 -0.104 0.000 1.216 85 F CB 0.669 39.632 39.000 -0.062 0.000 1.108 85 F HN 0.506 nan 8.300 nan 0.000 0.554 86 E N 5.241 124.961 120.200 -0.800 0.000 2.052 86 E HA 0.098 4.447 4.350 -0.002 0.000 0.192 86 E C 0.109 176.161 176.600 -0.912 0.000 0.958 86 E CA 0.602 56.654 56.400 -0.582 0.000 0.835 86 E CB 0.151 29.644 29.700 -0.344 0.000 0.811 86 E HN 0.776 nan 8.360 nan 0.000 0.462 87 R N -1.905 117.833 120.500 -1.269 0.000 2.993 87 R HA 0.279 4.618 4.340 -0.002 0.000 0.288 87 R C -1.393 174.492 176.300 -0.691 0.000 0.982 87 R CA -0.615 54.898 56.100 -0.978 0.000 0.832 87 R CB 0.454 30.536 30.300 -0.362 0.000 1.340 87 R HN -0.160 nan 8.270 nan 0.000 0.516 88 V N 2.969 122.693 119.914 -0.316 0.000 2.397 88 V HA 0.040 4.159 4.120 -0.002 0.000 0.262 88 V C 1.636 177.674 176.094 -0.092 0.000 1.047 88 V CA 0.214 62.381 62.300 -0.222 0.000 1.003 88 V CB 1.013 32.740 31.823 -0.160 0.000 1.037 88 V HN 0.650 nan 8.190 nan 0.000 0.480 89 V N 3.482 123.379 119.914 -0.029 0.000 2.809 89 V HA 0.157 4.276 4.120 -0.002 0.000 0.256 89 V C 0.470 176.655 176.094 0.151 0.000 1.080 89 V CA 0.883 63.238 62.300 0.091 0.000 1.102 89 V CB -0.326 31.576 31.823 0.130 0.000 0.705 89 V HN 0.528 nan 8.190 nan 0.000 0.475 90 L N 2.480 123.796 121.223 0.156 0.000 2.611 90 L HA 0.686 5.025 4.340 -0.002 0.000 0.263 90 L C -2.882 174.075 176.870 0.144 0.000 0.969 90 L CA -1.648 53.312 54.840 0.199 0.000 0.894 90 L CB 2.390 44.637 42.059 0.313 0.000 1.229 90 L HN -0.061 nan 8.230 nan 0.000 0.416 94 S N -0.095 115.609 115.700 0.007 0.000 2.501 94 S HA 0.118 4.587 4.470 -0.002 0.000 0.220 94 S C 0.572 175.169 174.600 -0.004 0.000 0.997 94 S CA 0.979 59.179 58.200 0.001 0.000 0.919 94 S CB 0.213 63.411 63.200 -0.004 0.000 0.778 94 S HN 0.575 nan 8.310 nan 0.000 0.523 95 S N -1.343 114.350 115.700 -0.011 0.000 2.661 95 S HA 0.728 5.197 4.470 -0.002 0.000 0.268 95 S C -0.104 174.475 174.600 -0.035 0.000 1.162 95 S CA -0.351 57.838 58.200 -0.019 0.000 0.817 95 S CB 0.904 64.093 63.200 -0.020 0.000 1.141 95 S HN 0.964 nan 8.310 nan 0.000 0.477 96 G N 0.731 109.502 108.800 -0.050 0.000 2.627 96 G HA2 -0.096 3.863 3.960 -0.002 0.000 0.214 96 G HA3 -0.096 3.863 3.960 -0.002 0.000 0.214 96 G C 0.574 175.408 174.900 -0.110 0.000 1.331 96 G CA 0.116 45.166 45.100 -0.082 0.000 0.891 96 G HN 2.037 nan 8.290 nan 0.000 0.539 97 I N -1.764 118.705 120.570 -0.168 0.000 2.756 97 I HA 0.252 4.421 4.170 -0.002 0.000 0.262 97 I C 1.627 177.636 176.117 -0.181 0.000 1.225 97 I CA 1.485 62.659 61.300 -0.210 0.000 1.472 97 I CB -0.220 37.593 38.000 -0.312 0.000 1.094 97 I HN 0.279 nan 8.210 nan 0.000 0.454 98 L N 1.357 122.481 121.223 -0.165 0.000 3.202 98 L HA 0.493 4.832 4.340 -0.002 0.000 0.278 98 L C 1.109 177.981 176.870 0.003 0.000 1.268 98 L CA -0.429 54.289 54.840 -0.203 0.000 1.034 98 L CB 0.526 42.350 42.059 -0.392 0.000 1.407 98 L HN 0.292 nan 8.230 nan 0.000 0.581 99 G N 0.229 109.022 108.800 -0.011 0.000 2.543 99 G HA2 0.378 4.337 3.960 -0.002 0.000 0.267 99 G HA3 0.378 4.337 3.960 -0.002 0.000 0.267 99 G C -2.626 172.296 174.900 0.036 0.000 1.406 99 G CA -1.061 44.052 45.100 0.021 0.000 1.048 99 G HN -0.086 nan 8.290 nan 0.000 0.548 100 P HA 0.182 nan 4.420 nan 0.000 0.266 100 P C -0.515 176.791 177.300 0.010 0.000 1.195 100 P CA 0.319 63.430 63.100 0.017 0.000 0.768 100 P CB 0.468 32.172 31.700 0.007 0.000 0.838 101 D N -0.053 120.354 120.400 0.012 0.000 2.981 101 D HA -0.144 4.495 4.640 -0.002 0.000 0.223 101 D C -0.246 176.049 176.300 -0.010 0.000 1.151 101 D CA 1.136 55.138 54.000 0.003 0.000 0.827 101 D CB -0.584 40.217 40.800 0.002 0.000 1.101 101 D HN 0.323 nan 8.370 nan 0.000 0.426 102 R N -0.717 119.781 120.500 -0.003 0.000 2.832 102 R HA 0.734 5.073 4.340 -0.002 0.000 0.271 102 R C -0.112 176.171 176.300 -0.030 0.000 0.996 102 R CA -0.878 55.199 56.100 -0.039 0.000 0.977 102 R CB 1.580 31.847 30.300 -0.055 0.000 1.168 102 R HN -0.074 nan 8.270 nan 0.000 0.482 103 V N 0.252 120.093 119.914 -0.122 0.000 2.547 103 V HA 0.684 4.803 4.120 -0.002 0.000 0.299 103 V C 0.322 176.315 176.094 -0.169 0.000 1.040 103 V CA -0.580 61.645 62.300 -0.124 0.000 0.913 103 V CB 1.932 33.554 31.823 -0.335 0.000 0.992 103 V HN 0.891 nan 8.190 nan 0.000 0.449 104 G N 3.684 112.457 108.800 -0.045 0.000 2.702 104 G HA2 0.738 4.697 3.960 -0.002 0.000 0.295 104 G HA3 0.738 4.697 3.960 -0.002 0.000 0.295 104 G C -1.051 174.054 174.900 0.341 0.000 1.446 104 G CA -0.325 44.668 45.100 -0.179 0.000 0.983 104 G HN 0.648 nan 8.290 nan 0.000 0.520 105 E N 1.014 121.464 120.200 0.417 0.000 2.416 105 E HA 0.522 4.871 4.350 -0.002 0.000 0.273 105 E C -0.241 176.630 176.600 0.451 0.000 0.935 105 E CA -1.208 55.515 56.400 0.540 0.000 0.784 105 E CB 2.176 32.144 29.700 0.445 0.000 1.301 105 E HN 0.503 nan 8.360 nan 0.000 0.454 106 R N -0.117 120.628 120.500 0.408 0.000 3.333 106 R HA -0.157 4.182 4.340 -0.002 0.000 0.256 106 R C -0.136 176.196 176.300 0.052 0.000 1.010 106 R CA 0.123 56.385 56.100 0.270 0.000 0.680 106 R CB -1.871 28.624 30.300 0.325 0.000 1.102 106 R HN 0.348 nan 8.270 nan 0.000 0.440 107 V N 1.269 121.031 119.914 -0.253 0.000 2.694 107 V HA 0.042 4.161 4.120 -0.002 0.000 0.306 107 V C 0.379 176.326 176.094 -0.244 0.000 1.054 107 V CA 0.737 62.694 62.300 -0.570 0.000 1.161 107 V CB 0.699 31.753 31.823 -1.282 0.000 0.916 107 V HN 0.161 nan 8.190 nan 0.000 0.490 108 K N 5.029 125.331 120.400 -0.164 0.000 2.469 108 K HA 0.715 5.034 4.320 -0.002 0.000 0.254 108 K C -1.108 175.441 176.600 -0.085 0.000 0.939 108 K CA -0.496 55.734 56.287 -0.096 0.000 0.812 108 K CB 2.163 34.697 32.500 0.057 0.000 1.301 108 K HN 0.499 nan 8.250 nan 0.000 0.433 112 C N 7.161 126.146 119.300 -0.524 0.000 2.663 112 C HA 0.230 4.689 4.460 -0.002 0.000 0.398 112 C C -1.092 173.549 174.990 -0.582 0.000 1.356 112 C CA -1.501 56.959 59.018 -0.930 0.000 1.629 112 C CB -0.042 27.294 27.740 -0.674 0.000 2.402 112 C HN 0.689 nan 8.230 nan 0.000 0.598 113 P HA -0.142 nan 4.420 nan 0.000 0.215 113 P C 1.782 178.956 177.300 -0.211 0.000 1.157 113 P CA 2.514 65.450 63.100 -0.272 0.000 0.868 113 P CB -0.042 31.549 31.700 -0.181 0.000 0.788 114 S N -1.611 113.968 115.700 -0.202 0.000 2.428 114 S HA -0.099 4.370 4.470 -0.002 0.000 0.230 114 S C 1.791 176.313 174.600 -0.131 0.000 1.014 114 S CA 1.764 59.886 58.200 -0.131 0.000 0.957 114 S CB -1.769 61.376 63.200 -0.091 0.000 0.784 114 S HN 0.300 nan 8.310 nan 0.000 0.499 115 T N -3.772 110.677 114.554 -0.174 0.000 2.990 115 T HA 0.520 4.869 4.350 -0.002 0.000 0.249 115 T C 1.708 176.307 174.700 -0.169 0.000 1.039 115 T CA 0.712 62.725 62.100 -0.145 0.000 1.036 115 T CB -0.154 68.636 68.868 -0.129 0.000 0.994 115 T HN 1.150 nan 8.240 nan 0.000 0.489 116 G N 1.404 110.061 108.800 -0.238 0.000 2.184 116 G HA2 -0.286 3.673 3.960 -0.002 0.000 0.264 116 G HA3 -0.286 3.673 3.960 -0.002 0.000 0.264 116 G C -0.131 174.522 174.900 -0.412 0.000 0.975 116 G CA 0.396 45.323 45.100 -0.289 0.000 0.642 116 G HN 0.851 nan 8.290 nan 0.000 0.536 117 E N -0.263 119.739 120.200 -0.329 0.000 2.366 117 E HA 0.504 4.853 4.350 -0.002 0.000 0.266 117 E C -0.513 175.866 176.600 -0.369 0.000 1.051 117 E CA -0.832 55.409 56.400 -0.265 0.000 0.884 117 E CB 0.323 29.951 29.700 -0.119 0.000 1.006 117 E HN 0.299 nan 8.360 nan 0.000 0.417 118 Y N 2.378 122.641 120.300 -0.062 0.000 2.341 118 Y HA 0.298 4.847 4.550 -0.002 0.000 0.340 118 Y C 0.149 176.092 175.900 0.072 0.000 0.997 118 Y CA -0.559 57.544 58.100 0.006 0.000 1.149 118 Y CB 1.129 39.588 38.460 -0.001 0.000 1.171 118 Y HN 0.197 nan 8.280 nan 0.000 0.494 124 A N 4.116 126.968 122.820 0.053 0.000 2.306 124 A HA 0.665 4.983 4.320 -0.002 0.000 0.330 124 A C -0.629 176.889 177.584 -0.111 0.000 1.146 124 A CA -0.240 51.727 52.037 -0.117 0.000 0.827 124 A CB 1.732 20.685 19.000 -0.079 0.000 1.178 124 A HN 0.782 nan 8.150 nan 0.000 0.490 125 D N -1.137 119.162 120.400 -0.168 0.000 2.738 125 D HA 0.299 4.938 4.640 -0.002 0.000 0.308 125 D C -1.635 174.599 176.300 -0.110 0.000 1.311 125 D CA -0.097 53.849 54.000 -0.089 0.000 0.799 125 D CB 1.408 42.122 40.800 -0.143 0.000 1.332 125 D HN 0.617 nan 8.370 nan 0.000 0.441 129 Y N -1.479 118.929 120.300 0.181 0.000 3.721 129 Y HA -0.255 4.293 4.550 -0.002 0.000 0.218 129 Y C 1.680 177.833 175.900 0.421 0.000 1.188 129 Y CA 1.724 60.018 58.100 0.325 0.000 1.607 129 Y CB -2.255 36.383 38.460 0.296 0.000 1.496 129 Y HN 0.793 nan 8.280 nan 0.000 0.626 130 K N 0.036 120.642 120.400 0.343 0.000 2.373 130 K HA 0.311 4.630 4.320 -0.002 0.000 0.202 130 K C 0.328 177.043 176.600 0.192 0.000 1.025 130 K CA 0.862 57.324 56.287 0.291 0.000 1.115 130 K CB 0.549 33.164 32.500 0.193 0.000 0.858 130 K HN 0.344 nan 8.250 nan 0.000 0.525 131 D N 0.836 121.325 120.400 0.148 0.000 2.879 131 D HA 0.185 4.824 4.640 -0.002 0.000 0.351 131 D C -3.000 173.320 176.300 0.032 0.000 1.239 131 D CA -2.072 51.974 54.000 0.076 0.000 0.771 131 D CB 1.100 41.974 40.800 0.123 0.000 1.176 131 D HN 0.141 nan 8.370 nan 0.000 0.496 132 P HA 0.220 nan 4.420 nan 0.000 0.271 132 P C -0.857 176.251 177.300 -0.320 0.000 1.216 132 P CA -0.022 62.906 63.100 -0.287 0.000 0.776 132 P CB 0.835 31.896 31.700 -1.065 0.000 0.881 133 H N 1.474 120.522 119.070 -0.036 0.000 2.966 133 H HA 0.336 4.891 4.556 -0.002 0.000 0.347 133 H C -0.175 175.195 175.328 0.070 0.000 1.048 133 H CA -0.620 55.424 56.048 -0.005 0.000 1.295 133 H CB 0.895 30.657 29.762 -0.001 0.000 1.744 133 H HN 0.220 nan 8.280 nan 0.000 0.513 134 I N 2.895 123.563 120.570 0.163 0.000 2.471 134 I HA 0.314 4.483 4.170 -0.002 0.000 0.286 134 I C 1.192 177.441 176.117 0.220 0.000 1.079 134 I CA 0.387 61.798 61.300 0.186 0.000 1.398 134 I CB 0.492 38.565 38.000 0.121 0.000 1.403 134 I HN 0.736 nan 8.210 nan 0.000 0.530 135 G N 6.241 115.179 108.800 0.230 0.000 2.568 135 G HA2 0.682 4.641 3.960 -0.002 0.000 0.313 135 G HA3 0.682 4.641 3.960 -0.002 0.000 0.313 135 G C -1.540 173.535 174.900 0.292 0.000 1.227 135 G CA -0.356 44.880 45.100 0.226 0.000 0.979 135 G HN 0.542 nan 8.290 nan 0.000 0.486 136 Y N -2.034 118.293 120.300 0.045 0.000 2.588 136 Y HA 0.864 5.413 4.550 -0.002 0.000 0.343 136 Y C -0.392 175.528 175.900 0.032 0.000 1.065 136 Y CA -1.737 56.330 58.100 -0.056 0.000 1.038 136 Y CB 1.386 39.761 38.460 -0.142 0.000 1.297 136 Y HN 0.991 nan 8.280 nan 0.000 0.467 137 A N 1.212 124.021 122.820 -0.017 0.000 2.594 137 A HA 0.913 5.232 4.320 -0.002 0.000 0.291 137 A C -0.821 176.907 177.584 0.241 0.000 1.105 137 A CA -0.295 51.760 52.037 0.031 0.000 0.694 137 A CB 1.387 20.432 19.000 0.074 0.000 1.291 137 A HN 1.470 nan 8.150 nan 0.000 0.410 138 T N -2.708 111.988 114.554 0.236 0.000 2.883 138 T HA 0.726 5.075 4.350 -0.002 0.000 0.296 138 T C -0.807 173.781 174.700 -0.187 0.000 1.117 138 T CA -0.655 61.535 62.100 0.150 0.000 1.006 138 T CB 1.203 70.203 68.868 0.219 0.000 1.191 138 T HN 1.887 nan 8.240 nan 0.000 0.508 139 C N 1.021 120.083 119.300 -0.396 0.000 3.171 139 C HA 0.692 5.151 4.460 -0.002 0.000 0.336 139 C C 1.486 176.375 174.990 -0.169 0.000 1.198 139 C CA 0.169 58.869 59.018 -0.529 0.000 1.319 139 C CB 1.290 28.238 27.740 -1.319 0.000 1.682 139 C HN 1.227 nan 8.230 nan 0.000 0.497 140 S N 1.265 116.907 115.700 -0.097 0.000 2.528 140 S HA 0.171 4.640 4.470 -0.002 0.000 0.219 140 S C 0.447 175.116 174.600 0.115 0.000 0.985 140 S CA 0.747 58.964 58.200 0.028 0.000 0.914 140 S CB -0.397 62.798 63.200 -0.007 0.000 0.776 140 S HN 1.202 nan 8.310 nan 0.000 0.526 141 T N -1.794 112.722 114.554 -0.063 0.000 2.907 141 T HA 0.602 4.951 4.350 -0.002 0.000 0.292 141 T C 0.729 175.036 174.700 -0.655 0.000 1.043 141 T CA -0.862 61.103 62.100 -0.225 0.000 1.003 141 T CB 1.384 70.160 68.868 -0.154 0.000 1.084 141 T HN 0.041 nan 8.240 nan 0.000 0.483 142 I N 0.977 120.900 120.570 -1.078 0.000 2.226 142 I HA 0.026 4.195 4.170 -0.002 0.000 0.245 142 I C 1.863 177.834 176.117 -0.243 0.000 1.100 142 I CA 1.548 62.186 61.300 -1.102 0.000 1.374 142 I CB -0.268 37.056 38.000 -1.127 0.000 1.057 142 I HN 0.863 nan 8.210 nan 0.000 0.413 143 A N 0.190 122.883 122.820 -0.213 0.000 2.701 143 A HA 0.539 4.858 4.320 -0.002 0.000 0.297 143 A C 0.646 178.245 177.584 0.025 0.000 1.197 143 A CA 0.038 52.083 52.037 0.012 0.000 0.963 143 A CB -0.702 18.293 19.000 -0.008 0.000 1.175 143 A HN 0.414 nan 8.150 nan 0.000 0.531 144 G N -0.597 108.203 108.800 0.000 0.000 2.525 144 G HA2 0.449 4.408 3.960 -0.002 0.000 0.287 144 G HA3 0.449 4.408 3.960 -0.002 0.000 0.287 144 G C -0.370 174.579 174.900 0.081 0.000 1.350 144 G CA -0.596 44.487 45.100 -0.027 0.000 1.039 144 G HN 0.452 nan 8.290 nan 0.000 0.513 145 E N 0.008 120.227 120.200 0.031 0.000 2.129 145 E HA 0.193 4.542 4.350 -0.002 0.000 0.283 145 E C -0.984 175.670 176.600 0.091 0.000 1.080 145 E CA -0.031 56.421 56.400 0.088 0.000 0.867 145 E CB 0.667 30.385 29.700 0.031 0.000 1.056 145 E HN 0.343 nan 8.360 nan 0.000 0.404 146 Y N 2.197 122.501 120.300 0.006 0.000 2.326 146 Y HA 0.104 4.653 4.550 -0.002 0.000 0.333 146 Y C 0.691 176.562 175.900 -0.049 0.000 1.240 146 Y CA -0.004 58.093 58.100 -0.004 0.000 1.365 146 Y CB 0.690 39.162 38.460 0.019 0.000 1.289 146 Y HN 0.297 nan 8.280 nan 0.000 0.548 147 K N 3.204 123.609 120.400 0.007 0.000 2.394 147 K HA 0.379 4.698 4.320 -0.002 0.000 0.260 147 K C -1.440 174.927 176.600 -0.388 0.000 0.967 147 K CA -0.922 55.260 56.287 -0.175 0.000 0.855 147 K CB 0.733 33.102 32.500 -0.218 0.000 1.101 147 K HN 0.579 nan 8.250 nan 0.000 0.433 148 L N 4.926 125.967 121.223 -0.302 0.000 2.416 148 L HA 0.111 4.450 4.340 -0.002 0.000 0.272 148 L C 0.293 176.823 176.870 -0.567 0.000 1.161 148 L CA 0.697 55.337 54.840 -0.334 0.000 0.845 148 L CB 0.425 42.385 42.059 -0.165 0.000 1.119 148 L HN 0.760 nan 8.230 nan 0.000 0.464 149 H N 4.329 123.150 119.070 -0.415 0.000 2.755 149 H HA 0.364 4.919 4.556 -0.002 0.000 0.273 149 H C 0.977 176.099 175.328 -0.343 0.000 1.055 149 H CA 0.382 56.148 56.048 -0.470 0.000 1.191 149 H CB 0.475 29.735 29.762 -0.837 0.000 1.536 149 H HN 0.851 nan 8.280 nan 0.000 0.529 150 G N 1.706 110.398 108.800 -0.180 0.000 2.568 150 G HA2 -0.219 3.740 3.960 -0.002 0.000 0.222 150 G HA3 -0.219 3.740 3.960 -0.002 0.000 0.222 150 G C -2.617 172.328 174.900 0.076 0.000 1.321 150 G CA -1.105 43.962 45.100 -0.054 0.000 0.893 150 G HN 0.069 nan 8.290 nan 0.000 0.569 151 P HA 0.387 nan 4.420 nan 0.000 0.265 151 P C 0.010 177.509 177.300 0.332 0.000 1.193 151 P CA -0.294 62.941 63.100 0.225 0.000 0.765 151 P CB 0.677 32.505 31.700 0.213 0.000 0.823 152 L N 5.275 126.680 121.223 0.305 0.000 2.369 152 L HA 0.187 4.526 4.340 -0.002 0.000 0.279 152 L C -0.782 176.115 176.870 0.045 0.000 1.108 152 L CA 0.249 55.174 54.840 0.141 0.000 0.852 152 L CB -0.622 41.500 42.059 0.105 0.000 1.169 152 L HN 0.207 nan 8.230 nan 0.000 0.452 153 L N 6.129 127.363 121.223 0.018 0.000 2.312 153 L HA 0.337 4.676 4.340 -0.002 0.000 0.281 153 L C -0.946 175.933 176.870 0.015 0.000 1.070 153 L CA -0.536 54.318 54.840 0.023 0.000 0.805 153 L CB 0.871 42.949 42.059 0.031 0.000 1.174 153 L HN 0.583 nan 8.230 nan 0.000 0.434 154 Y N 2.320 122.548 120.300 -0.120 0.000 2.338 154 Y HA 0.230 4.779 4.550 -0.002 0.000 0.333 154 Y C 0.264 176.143 175.900 -0.035 0.000 0.968 154 Y CA -1.116 56.915 58.100 -0.115 0.000 1.123 154 Y CB 1.103 39.424 38.460 -0.231 0.000 1.165 154 Y HN 0.788 nan 8.280 nan 0.000 0.452 155 E N 3.845 123.738 120.200 -0.511 0.000 2.586 155 E HA -0.266 4.083 4.350 -0.002 0.000 0.259 155 E C 0.966 177.461 176.600 -0.174 0.000 1.107 155 E CA 0.885 57.041 56.400 -0.406 0.000 0.754 155 E CB -1.491 27.885 29.700 -0.541 0.000 1.335 155 E HN 1.350 nan 8.360 nan 0.000 0.411 156 G N 0.084 108.823 108.800 -0.102 0.000 2.153 156 G HA2 -0.363 3.596 3.960 -0.002 0.000 0.252 156 G HA3 -0.363 3.596 3.960 -0.002 0.000 0.252 156 G C 0.038 174.931 174.900 -0.012 0.000 0.994 156 G CA 1.095 46.171 45.100 -0.041 0.000 0.698 156 G HN 0.291 nan 8.290 nan 0.000 0.521 157 K N -0.196 120.201 120.400 -0.005 0.000 2.435 157 K HA 0.540 4.859 4.320 -0.002 0.000 0.251 157 K C -2.868 173.760 176.600 0.047 0.000 0.954 157 K CA -2.360 53.942 56.287 0.025 0.000 0.820 157 K CB 2.533 35.045 32.500 0.020 0.000 1.292 157 K HN -0.095 nan 8.250 nan 0.000 0.436 158 P HA 0.093 nan 4.420 nan 0.000 0.270 158 P C -0.653 176.648 177.300 0.000 0.000 1.223 158 P CA -0.021 63.114 63.100 0.059 0.000 0.785 158 P CB 0.416 32.171 31.700 0.092 0.000 0.923 159 I N 2.776 123.327 120.570 -0.031 0.000 2.291 159 I HA 0.225 4.394 4.170 -0.002 0.000 0.290 159 I C 0.901 176.942 176.117 -0.126 0.000 1.050 159 I CA -0.236 61.015 61.300 -0.082 0.000 1.245 159 I CB 0.310 38.200 38.000 -0.183 0.000 1.405 159 I HN 0.096 nan 8.210 nan 0.000 0.478 160 R N 6.610 127.005 120.500 -0.175 0.000 3.657 160 R HA 0.357 4.696 4.340 -0.002 0.000 0.220 160 R C -0.327 175.709 176.300 -0.440 0.000 1.548 160 R CA -0.413 55.481 56.100 -0.344 0.000 1.465 160 R CB 0.017 30.127 30.300 -0.317 0.000 1.330 160 R HN 0.472 nan 8.270 nan 0.000 0.707 161 R N -0.045 120.224 120.500 -0.385 0.000 2.855 161 R HA 0.379 4.718 4.340 -0.002 0.000 0.266 161 R C 0.222 176.313 176.300 -0.349 0.000 1.034 161 R CA -0.647 55.304 56.100 -0.248 0.000 0.944 161 R CB 1.097 31.470 30.300 0.121 0.000 1.219 161 R HN 0.242 nan 8.270 nan 0.000 0.474 162 W N 0.305 121.597 121.300 -0.014 0.000 4.170 162 W HA 0.147 4.806 4.660 -0.002 0.000 0.499 162 W C 0.279 176.492 176.519 -0.509 0.000 3.125 162 W CA 0.175 57.081 57.345 -0.731 0.000 1.311 162 W CB -0.603 28.471 29.460 -0.644 0.000 2.212 162 W HN 0.360 nan 8.180 nan 0.000 0.427 166 T N -2.676 112.004 114.554 0.209 0.000 2.903 166 T HA 0.714 5.063 4.350 -0.002 0.000 0.299 166 T C -1.685 173.188 174.700 0.289 0.000 1.093 166 T CA -0.760 61.433 62.100 0.155 0.000 1.002 166 T CB 2.401 71.322 68.868 0.089 0.000 1.127 166 T HN 1.519 nan 8.240 nan 0.000 0.488 167 Y N 0.853 121.213 120.300 0.099 0.000 2.433 167 Y HA 0.578 5.127 4.550 -0.002 0.000 0.337 167 Y C -0.991 175.034 175.900 0.210 0.000 1.026 167 Y CA -0.975 57.204 58.100 0.131 0.000 1.037 167 Y CB 2.295 40.772 38.460 0.029 0.000 1.245 167 Y HN 0.961 nan 8.280 nan 0.000 0.443 168 Q N 5.130 124.597 119.800 -0.555 0.000 2.368 168 Q HA 0.285 4.624 4.340 -0.002 0.000 0.263 168 Q C -1.203 174.328 176.000 -0.782 0.000 1.009 168 Q CA -0.772 54.795 55.803 -0.392 0.000 0.818 168 Q CB 0.962 29.675 28.738 -0.041 0.000 1.239 168 Q HN 0.775 nan 8.270 nan 0.000 0.464 169 D N 1.377 121.492 120.400 -0.474 0.000 2.377 169 D HA 0.007 4.646 4.640 -0.002 0.000 0.245 169 D C 0.813 177.119 176.300 0.010 0.000 1.196 169 D CA 0.147 54.061 54.000 -0.143 0.000 0.962 169 D CB 1.705 42.697 40.800 0.320 0.000 1.127 169 D HN 0.597 nan 8.370 nan 0.000 0.471 170 T N -0.495 114.134 114.554 0.126 0.000 2.833 170 T HA -0.184 4.165 4.350 -0.002 0.000 0.269 170 T C 0.939 175.682 174.700 0.071 0.000 1.054 170 T CA 1.790 63.946 62.100 0.093 0.000 1.135 170 T CB -0.278 68.655 68.868 0.108 0.000 0.869 170 T HN 0.514 nan 8.240 nan 0.000 0.466 171 D N -0.685 119.766 120.400 0.086 0.000 2.349 171 D HA 0.217 4.855 4.640 -0.002 0.000 0.224 171 D C 1.478 177.805 176.300 0.046 0.000 1.029 171 D CA 0.930 54.967 54.000 0.062 0.000 0.879 171 D CB -0.651 40.191 40.800 0.070 0.000 0.906 171 D HN 0.531 nan 8.370 nan 0.000 0.528 172 G N -0.564 108.263 108.800 0.046 0.000 2.195 172 G HA2 -0.246 3.713 3.960 -0.002 0.000 0.224 172 G HA3 -0.246 3.713 3.960 -0.002 0.000 0.224 172 G C 0.394 175.348 174.900 0.091 0.000 0.990 172 G CA 0.132 45.261 45.100 0.048 0.000 0.639 172 G HN 0.441 nan 8.290 nan 0.000 0.514 173 T N 1.354 115.933 114.554 0.041 0.000 2.916 173 T HA 0.498 4.847 4.350 -0.002 0.000 0.303 173 T C 0.833 175.406 174.700 -0.211 0.000 1.025 173 T CA 0.608 62.657 62.100 -0.084 0.000 1.142 173 T CB 1.674 70.454 68.868 -0.146 0.000 0.947 173 T HN 1.131 nan 8.240 nan 0.000 0.544 174 G N 1.501 110.023 108.800 -0.463 0.000 2.388 174 G HA2 0.610 4.568 3.960 -0.002 0.000 0.330 174 G HA3 0.610 4.568 3.960 -0.002 0.000 0.330 174 G C -1.597 172.816 174.900 -0.810 0.000 1.142 174 G CA -0.559 44.115 45.100 -0.709 0.000 0.908 174 G HN 0.625 nan 8.290 nan 0.000 0.473 175 Y N -0.019 120.117 120.300 -0.274 0.000 2.512 175 Y HA 0.508 5.057 4.550 -0.002 0.000 0.348 175 Y C -0.267 175.517 175.900 -0.193 0.000 0.990 175 Y CA -0.947 57.057 58.100 -0.161 0.000 1.033 175 Y CB 2.662 41.110 38.460 -0.020 0.000 1.259 175 Y HN 0.524 nan 8.280 nan 0.000 0.461 176 L N 4.100 125.339 121.223 0.026 0.000 2.282 176 L HA 0.620 4.959 4.340 -0.002 0.000 0.288 176 L C -1.466 175.474 176.870 0.118 0.000 1.033 176 L CA -0.322 54.508 54.840 -0.016 0.000 0.807 176 L CB 0.511 42.549 42.059 -0.035 0.000 1.209 176 L HN 0.538 nan 8.230 nan 0.000 0.423 177 L N 6.061 127.352 121.223 0.113 0.000 2.322 177 L HA 0.603 4.942 4.340 -0.002 0.000 0.279 177 L C -0.582 176.401 176.870 0.189 0.000 1.036 177 L CA -0.580 54.361 54.840 0.169 0.000 0.807 177 L CB 1.473 43.638 42.059 0.176 0.000 1.226 177 L HN 0.563 nan 8.230 nan 0.000 0.433 178 L N 0.423 121.751 121.223 0.175 0.000 2.327 178 L HA 0.445 4.784 4.340 -0.002 0.000 0.258 178 L C -0.482 176.426 176.870 0.063 0.000 1.024 178 L CA -1.175 53.723 54.840 0.096 0.000 0.825 178 L CB 2.138 44.169 42.059 -0.047 0.000 1.386 178 L HN 0.649 nan 8.230 nan 0.000 0.417 179 H N -0.380 118.785 119.070 0.158 0.000 3.016 179 H HA 0.332 4.887 4.556 -0.002 0.000 0.345 179 H C 0.971 176.288 175.328 -0.019 0.000 1.066 179 H CA 0.358 56.473 56.048 0.112 0.000 1.390 179 H CB 0.253 30.073 29.762 0.096 0.000 1.344 179 H HN 0.788 nan 8.280 nan 0.000 0.605 180 G N 1.008 109.698 108.800 -0.184 0.000 2.199 180 G HA2 -0.145 3.814 3.960 -0.002 0.000 0.254 180 G HA3 -0.145 3.814 3.960 -0.002 0.000 0.254 180 G C 1.096 175.670 174.900 -0.544 0.000 0.982 180 G CA 0.525 45.414 45.100 -0.351 0.000 0.632 180 G HN 2.015 nan 8.290 nan 0.000 0.529 181 G N -0.589 107.913 108.800 -0.497 0.000 2.149 181 G HA2 -0.176 3.782 3.960 -0.002 0.000 0.235 181 G HA3 -0.176 3.782 3.960 -0.002 0.000 0.235 181 G C 0.250 175.003 174.900 -0.245 0.000 1.018 181 G CA 0.315 45.094 45.100 -0.535 0.000 0.728 181 G HN 1.353 nan 8.290 nan 0.000 0.508 182 I N 0.117 120.576 120.570 -0.184 0.000 2.474 182 I HA 0.474 4.643 4.170 -0.002 0.000 0.287 182 I C 0.448 176.493 176.117 -0.119 0.000 1.048 182 I CA -0.672 60.499 61.300 -0.214 0.000 1.383 182 I CB 1.547 39.383 38.000 -0.272 0.000 1.412 182 I HN -0.085 nan 8.210 nan 0.000 0.531 183 V N 6.637 126.416 119.914 -0.224 0.000 2.623 183 V HA 0.346 4.465 4.120 -0.002 0.000 0.304 183 V C -1.128 174.831 176.094 -0.226 0.000 1.054 183 V CA -0.714 61.518 62.300 -0.113 0.000 0.882 183 V CB 1.686 33.467 31.823 -0.070 0.000 1.002 183 V HN 0.395 nan 8.190 nan 0.000 0.424 184 Y N 2.903 123.205 120.300 0.004 0.000 2.352 184 Y HA 0.575 5.124 4.550 -0.002 0.000 0.339 184 Y C 0.497 176.423 175.900 0.044 0.000 0.992 184 Y CA -0.553 57.526 58.100 -0.036 0.000 1.100 184 Y CB 1.598 39.975 38.460 -0.138 0.000 1.192 184 Y HN 0.541 nan 8.280 nan 0.000 0.458 185 R N 4.035 124.639 120.500 0.175 0.000 2.340 185 R HA 0.434 4.773 4.340 -0.002 0.000 0.300 185 R C -1.124 175.098 176.300 -0.129 0.000 1.069 185 R CA -0.248 55.796 56.100 -0.093 0.000 0.984 185 R CB 0.362 30.625 30.300 -0.062 0.000 1.003 185 R HN 0.759 nan 8.270 nan 0.000 0.459 186 L N 2.934 123.968 121.223 -0.315 0.000 2.421 186 L HA 0.279 4.618 4.340 -0.002 0.000 0.263 186 L C 0.736 177.501 176.870 -0.175 0.000 1.122 186 L CA -0.698 53.987 54.840 -0.258 0.000 0.804 186 L CB 1.614 43.404 42.059 -0.447 0.000 1.150 186 L HN 0.820 nan 8.230 nan 0.000 0.457 187 S N -0.138 115.514 115.700 -0.079 0.000 2.587 187 S HA -0.039 4.430 4.470 -0.002 0.000 0.260 187 S C 1.040 175.677 174.600 0.062 0.000 1.353 187 S CA -0.276 57.915 58.200 -0.014 0.000 0.995 187 S CB 1.217 64.413 63.200 -0.007 0.000 0.912 187 S HN 0.508 nan 8.310 nan 0.000 0.568 188 K N 0.811 121.247 120.400 0.060 0.000 2.152 188 K HA -0.136 4.183 4.320 -0.002 0.000 0.206 188 K C 1.245 177.915 176.600 0.117 0.000 1.048 188 K CA 1.823 58.163 56.287 0.088 0.000 0.933 188 K CB -1.549 30.966 32.500 0.026 0.000 0.721 188 K HN 0.930 nan 8.250 nan 0.000 0.447 189 D N -2.558 117.896 120.400 0.090 0.000 2.340 189 D HA -0.059 4.580 4.640 -0.002 0.000 0.220 189 D C 0.060 176.469 176.300 0.180 0.000 1.039 189 D CA -0.116 53.919 54.000 0.059 0.000 0.866 189 D CB -0.355 40.451 40.800 0.010 0.000 0.913 189 D HN 0.378 nan 8.370 nan 0.000 0.523 190 Y N -0.342 119.937 120.300 -0.035 0.000 4.798 190 Y HA -0.280 4.269 4.550 -0.002 0.000 0.237 190 Y C 0.889 176.783 175.900 -0.010 0.000 1.017 190 Y CA 0.322 58.432 58.100 0.016 0.000 2.010 190 Y CB -2.267 36.243 38.460 0.082 0.000 1.582 190 Y HN 0.232 nan 8.280 nan 0.000 0.621 191 R N -1.141 119.350 120.500 -0.015 0.000 2.437 191 R HA 0.336 4.675 4.340 -0.002 0.000 0.257 191 R C 0.073 176.116 176.300 -0.428 0.000 0.927 191 R CA 0.765 56.670 56.100 -0.325 0.000 1.078 191 R CB 0.942 31.140 30.300 -0.169 0.000 1.161 191 R HN 0.071 nan 8.270 nan 0.000 0.529 192 T N 0.035 114.465 114.554 -0.205 0.000 2.933 192 T HA 0.484 4.833 4.350 -0.002 0.000 0.305 192 T C -1.161 173.483 174.700 -0.094 0.000 1.092 192 T CA -0.711 61.301 62.100 -0.147 0.000 1.008 192 T CB 2.139 70.961 68.868 -0.077 0.000 1.102 192 T HN 0.074 nan 8.240 nan 0.000 0.469 193 A N 2.057 124.837 122.820 -0.066 0.000 2.316 193 A HA 0.467 4.786 4.320 -0.002 0.000 0.311 193 A C 0.945 178.627 177.584 0.163 0.000 1.339 193 A CA -0.407 51.618 52.037 -0.019 0.000 0.960 193 A CB 0.030 18.902 19.000 -0.213 0.000 1.152 193 A HN 0.943 nan 8.150 nan 0.000 0.547 194 E N 1.602 121.888 120.200 0.144 0.000 2.060 194 E HA -0.015 4.334 4.350 -0.002 0.000 0.189 194 E C 0.435 177.222 176.600 0.312 0.000 0.974 194 E CA 0.667 57.166 56.400 0.165 0.000 0.808 194 E CB 0.354 30.096 29.700 0.069 0.000 0.768 194 E HN 0.817 nan 8.360 nan 0.000 0.453 195 E N 0.873 121.263 120.200 0.316 0.000 2.275 195 E HA 0.141 4.490 4.350 -0.002 0.000 0.270 195 E C -1.283 175.441 176.600 0.207 0.000 0.882 195 E CA -0.499 56.092 56.400 0.319 0.000 0.758 195 E CB 1.496 31.293 29.700 0.161 0.000 1.195 195 E HN -0.176 nan 8.360 nan 0.000 0.419 196 K N 4.715 125.160 120.400 0.075 0.000 2.220 196 K HA 0.102 4.421 4.320 -0.002 0.000 0.283 196 K C 0.926 177.432 176.600 -0.157 0.000 1.098 196 K CA -0.070 56.000 56.287 -0.362 0.000 0.928 196 K CB 0.346 32.514 32.500 -0.552 0.000 1.214 196 K HN 0.469 nan 8.250 nan 0.000 0.442 197 V N 1.590 121.446 119.914 -0.096 0.000 2.951 197 V HA 0.069 4.188 4.120 -0.002 0.000 0.255 197 V C 0.450 176.519 176.094 -0.043 0.000 1.088 197 V CA 0.295 62.584 62.300 -0.018 0.000 1.109 197 V CB 0.237 32.102 31.823 0.070 0.000 0.724 197 V HN 0.240 nan 8.190 nan 0.000 0.471 198 V N 1.406 121.258 119.914 -0.104 0.000 2.525 198 V HA 0.446 4.565 4.120 -0.002 0.000 0.299 198 V C 0.931 176.920 176.094 -0.174 0.000 1.034 198 V CA 0.443 62.700 62.300 -0.073 0.000 0.863 198 V CB 1.612 33.442 31.823 0.011 0.000 0.999 198 V HN 0.422 nan 8.190 nan 0.000 0.423 199 S N 2.150 117.764 115.700 -0.143 0.000 2.558 199 S HA 0.508 4.977 4.470 -0.002 0.000 0.217 199 S C 0.711 175.206 174.600 -0.175 0.000 0.975 199 S CA 0.352 58.449 58.200 -0.172 0.000 0.912 199 S CB 0.485 63.619 63.200 -0.111 0.000 0.776 199 S HN 1.593 nan 8.310 nan 0.000 0.526 200 G N -0.211 108.480 108.800 -0.182 0.000 2.376 200 G HA2 0.419 4.378 3.960 -0.002 0.000 0.302 200 G HA3 0.419 4.378 3.960 -0.002 0.000 0.302 200 G C -1.913 172.817 174.900 -0.282 0.000 1.586 200 G CA -0.628 44.325 45.100 -0.245 0.000 0.907 200 G HN 0.337 nan 8.290 nan 0.000 0.655 201 V N 0.868 120.500 119.914 -0.470 0.000 2.487 201 V HA 0.676 4.795 4.120 -0.002 0.000 0.298 201 V C 1.311 177.075 176.094 -0.549 0.000 1.028 201 V CA 0.659 62.598 62.300 -0.601 0.000 0.860 201 V CB 1.290 32.444 31.823 -1.115 0.000 0.991 201 V HN 2.481 nan 8.190 nan 0.000 0.427 202 G N 3.686 112.359 108.800 -0.212 0.000 2.416 202 G HA2 -0.066 3.892 3.960 -0.002 0.000 0.301 202 G HA3 -0.066 3.892 3.960 -0.002 0.000 0.301 202 G C 1.126 175.965 174.900 -0.103 0.000 0.985 202 G CA 0.712 45.824 45.100 0.021 0.000 0.934 202 G HN 2.359 nan 8.290 nan 0.000 0.513 203 G N -1.613 107.087 108.800 -0.166 0.000 2.379 203 G HA2 -0.104 3.855 3.960 -0.002 0.000 0.297 203 G HA3 -0.104 3.855 3.960 -0.002 0.000 0.297 203 G C 0.616 175.314 174.900 -0.337 0.000 1.004 203 G CA 0.959 45.949 45.100 -0.183 0.000 0.921 203 G HN 1.476 nan 8.290 nan 0.000 0.511 204 S N -0.635 114.781 115.700 -0.472 0.000 2.645 204 S HA 0.583 5.052 4.470 -0.002 0.000 0.266 204 S C 0.697 174.926 174.600 -0.618 0.000 1.258 204 S CA 0.232 57.969 58.200 -0.771 0.000 0.990 204 S CB 0.531 63.361 63.200 -0.617 0.000 0.967 204 S HN 0.736 nan 8.310 nan 0.000 0.556 205 H N -1.623 117.371 119.070 -0.127 0.000 2.777 205 H HA 0.474 5.029 4.556 -0.002 0.000 0.244 205 H C 0.398 175.717 175.328 -0.014 0.000 1.185 205 H CA -0.633 55.372 56.048 -0.070 0.000 0.945 205 H CB -0.663 29.066 29.762 -0.054 0.000 1.994 205 H HN 0.496 nan 8.280 nan 0.000 0.638 206 G N 0.419 109.227 108.800 0.014 0.000 2.476 206 G HA2 0.468 4.427 3.960 -0.002 0.000 0.286 206 G HA3 0.468 4.427 3.960 -0.002 0.000 0.286 206 G C -0.119 174.862 174.900 0.134 0.000 1.177 206 G CA -0.564 44.614 45.100 0.129 0.000 0.870 206 G HN 0.550 nan 8.290 nan 0.000 0.528 207 E N -1.575 118.767 120.200 0.237 0.000 2.504 207 E HA 0.497 4.846 4.350 -0.002 0.000 0.235 207 E C 0.137 176.906 176.600 0.282 0.000 0.827 207 E CA -0.015 56.537 56.400 0.253 0.000 0.903 207 E CB 0.596 30.356 29.700 0.101 0.000 1.622 207 E HN 1.109 nan 8.360 nan 0.000 0.392 208 S N -0.217 115.625 115.700 0.237 0.000 3.280 208 S HA -0.111 4.358 4.470 -0.002 0.000 0.349 208 S C -2.050 172.665 174.600 0.190 0.000 0.936 208 S CA 0.426 58.770 58.200 0.239 0.000 1.301 208 S CB -2.005 61.352 63.200 0.262 0.000 0.907 208 S HN 0.515 nan 8.310 nan 0.000 0.516 209 P HA 0.635 nan 4.420 nan 0.000 0.275 209 P C -0.005 177.334 177.300 0.066 0.000 1.228 209 P CA 0.089 63.181 63.100 -0.014 0.000 0.786 209 P CB 1.467 33.248 31.700 0.136 0.000 0.927 213 K N 1.909 122.300 120.400 -0.015 0.000 2.371 213 K HA 0.724 5.042 4.320 -0.002 0.000 0.251 213 K C -1.890 174.742 176.600 0.053 0.000 0.934 213 K CA -0.926 55.218 56.287 -0.239 0.000 0.798 213 K CB 1.987 34.255 32.500 -0.387 0.000 1.204 213 K HN 0.777 nan 8.250 nan 0.000 0.427 214 K N 3.001 123.431 120.400 0.050 0.000 2.615 214 K HA 0.206 4.525 4.320 -0.002 0.000 0.249 214 K C -1.644 175.002 176.600 0.076 0.000 0.977 214 K CA -0.202 56.176 56.287 0.153 0.000 0.833 214 K CB 0.889 33.576 32.500 0.312 0.000 1.208 214 K HN 0.696 nan 8.250 nan 0.000 0.443 215 D N 3.796 124.205 120.400 0.015 0.000 2.699 215 D HA -0.169 4.470 4.640 -0.002 0.000 0.239 215 D C 0.636 176.904 176.300 -0.053 0.000 1.136 215 D CA 1.947 55.946 54.000 -0.002 0.000 0.668 215 D CB -1.221 39.599 40.800 0.034 0.000 1.060 215 D HN 1.080 nan 8.370 nan 0.000 0.429 216 G N -1.207 107.522 108.800 -0.119 0.000 2.189 216 G HA2 -0.329 3.630 3.960 -0.002 0.000 0.267 216 G HA3 -0.329 3.630 3.960 -0.002 0.000 0.267 216 G C 0.435 175.191 174.900 -0.239 0.000 0.975 216 G CA 0.788 45.794 45.100 -0.157 0.000 0.644 216 G HN 0.568 nan 8.290 nan 0.000 0.537 217 T N 0.566 114.936 114.554 -0.307 0.000 2.779 217 T HA 0.568 4.917 4.350 -0.002 0.000 0.280 217 T C -0.575 173.686 174.700 -0.732 0.000 0.987 217 T CA -0.318 61.508 62.100 -0.457 0.000 0.966 217 T CB 1.148 69.738 68.868 -0.463 0.000 0.933 217 T HN 0.204 nan 8.240 nan 0.000 0.442 218 Y N 2.125 122.056 120.300 -0.615 0.000 2.313 218 Y HA 0.520 5.069 4.550 -0.002 0.000 0.332 218 Y C -0.196 175.345 175.900 -0.597 0.000 1.071 218 Y CA -0.896 56.879 58.100 -0.541 0.000 1.169 218 Y CB 0.632 38.830 38.460 -0.436 0.000 1.192 218 Y HN 0.535 nan 8.280 nan 0.000 0.487 219 F N 3.654 123.457 119.950 -0.245 0.000 2.467 219 F HA 0.397 4.923 4.527 -0.002 0.000 0.336 219 F C -0.839 174.923 175.800 -0.063 0.000 1.123 219 F CA -0.929 56.977 58.000 -0.156 0.000 0.964 219 F CB 1.077 39.600 39.000 -0.795 0.000 1.136 219 F HN 0.265 nan 8.300 nan 0.000 0.447 220 F N 4.848 124.902 119.950 0.173 0.000 2.403 220 F HA 0.612 5.138 4.527 -0.002 0.000 0.355 220 F C -1.273 174.417 175.800 -0.183 0.000 1.119 220 F CA -1.591 56.265 58.000 -0.240 0.000 1.007 220 F CB 0.874 39.486 39.000 -0.647 0.000 1.194 220 F HN 0.142 nan 8.300 nan 0.000 0.443 221 L N 5.850 127.025 121.223 -0.080 0.000 2.334 221 L HA 0.621 4.960 4.340 -0.002 0.000 0.275 221 L C -0.908 175.565 176.870 -0.662 0.000 1.036 221 L CA -0.412 54.340 54.840 -0.148 0.000 0.807 221 L CB 1.308 43.336 42.059 -0.052 0.000 1.231 221 L HN 0.349 nan 8.230 nan 0.000 0.438 222 F N -0.985 118.871 119.950 -0.156 0.000 2.645 222 F HA 0.638 5.164 4.527 -0.002 0.000 0.310 222 F C 0.017 175.600 175.800 -0.363 0.000 1.102 222 F CA -0.844 56.941 58.000 -0.358 0.000 0.952 222 F CB 2.069 40.645 39.000 -0.708 0.000 1.326 222 F HN 0.406 nan 8.300 nan 0.000 0.456 223 S N 0.590 116.357 115.700 0.112 0.000 2.681 223 S HA 0.581 5.050 4.470 -0.002 0.000 0.299 223 S C -0.768 173.994 174.600 0.270 0.000 1.113 223 S CA -1.012 57.294 58.200 0.178 0.000 1.013 223 S CB 1.459 64.789 63.200 0.216 0.000 1.076 223 S HN 0.554 nan 8.310 nan 0.000 0.534 224 N N 0.427 119.324 118.700 0.329 0.000 2.408 224 N HA 0.262 5.001 4.740 -0.002 0.000 0.260 224 N C -0.613 174.985 175.510 0.147 0.000 1.242 224 N CA -0.322 52.911 53.050 0.307 0.000 0.959 224 N CB 0.426 39.060 38.487 0.246 0.000 1.201 224 N HN 0.585 nan 8.380 nan 0.000 0.511 225 L N 1.593 122.862 121.223 0.077 0.000 2.375 225 L HA 0.178 4.516 4.340 -0.002 0.000 0.276 225 L C 0.805 177.666 176.870 -0.015 0.000 1.162 225 L CA -0.095 54.733 54.840 -0.018 0.000 0.991 225 L CB -0.404 41.613 42.059 -0.070 0.000 1.315 225 L HN 0.603 nan 8.230 nan 0.000 0.431 226 T N -2.550 111.988 114.554 -0.027 0.000 3.415 226 T HA 0.221 4.570 4.350 -0.002 0.000 0.282 226 T C 0.553 175.062 174.700 -0.318 0.000 1.007 226 T CA 0.131 62.220 62.100 -0.018 0.000 0.958 226 T CB 0.622 69.557 68.868 0.112 0.000 1.171 226 T HN 0.515 nan 8.240 nan 0.000 0.500 227 S N 0.310 115.774 115.700 -0.394 0.000 3.469 227 S HA -0.270 4.199 4.470 -0.002 0.000 0.628 227 S C 0.565 174.792 174.600 -0.621 0.000 2.687 227 S CA 1.400 59.220 58.200 -0.634 0.000 3.829 227 S CB -1.546 61.272 63.200 -0.637 0.000 0.258 227 S HN 0.780 nan 8.310 nan 0.000 1.222 228 W N 1.904 122.916 121.300 -0.481 0.000 2.825 228 W HA 0.326 4.985 4.660 -0.001 0.000 0.243 228 W C 1.268 177.735 176.519 -0.086 0.000 1.293 228 W CA 0.357 57.370 57.345 -0.553 0.000 1.403 228 W CB -0.208 28.518 29.460 -1.222 0.000 1.134 228 W HN 0.552 nan 8.180 nan 0.000 0.666 229 E N 1.440 121.843 120.200 0.338 0.000 2.373 229 E HA 0.163 4.512 4.350 -0.002 0.000 0.263 229 E C -0.347 176.432 176.600 0.299 0.000 1.073 229 E CA -0.110 56.582 56.400 0.487 0.000 0.894 229 E CB 0.557 30.508 29.700 0.418 0.000 1.008 229 E HN -0.241 nan 8.360 nan 0.000 0.420 230 K N 2.068 122.652 120.400 0.307 0.000 2.087 230 K HA 0.487 4.806 4.320 -0.002 0.000 0.255 230 K C -0.618 176.083 176.600 0.168 0.000 0.988 230 K CA -0.596 55.831 56.287 0.233 0.000 0.915 230 K CB 0.900 33.529 32.500 0.215 0.000 1.043 230 K HN 0.692 nan 8.250 nan 0.000 0.457 231 N N -1.688 117.094 118.700 0.137 0.000 2.853 231 N HA 0.289 5.028 4.740 -0.002 0.000 0.258 231 N C -1.696 173.845 175.510 0.052 0.000 1.444 231 N CA -0.959 52.150 53.050 0.099 0.000 0.837 231 N CB 0.802 39.364 38.487 0.126 0.000 1.489 231 N HN 0.164 nan 8.380 nan 0.000 0.529 232 D N 0.237 120.649 120.400 0.021 0.000 2.359 232 D HA 0.155 4.794 4.640 -0.002 0.000 0.250 232 D C -0.328 175.994 176.300 0.037 0.000 1.264 232 D CA 0.147 54.115 54.000 -0.053 0.000 0.911 232 D CB -0.426 40.334 40.800 -0.068 0.000 1.056 232 D HN 0.401 nan 8.370 nan 0.000 0.499 233 N N 1.560 120.222 118.700 -0.065 0.000 2.371 233 N HA 0.289 5.028 4.740 -0.002 0.000 0.243 233 N C -0.136 175.430 175.510 0.094 0.000 1.287 233 N CA -0.107 52.973 53.050 0.050 0.000 0.911 233 N CB 0.608 39.151 38.487 0.094 0.000 1.142 233 N HN 0.295 nan 8.380 nan 0.000 0.451 234 F N -0.979 119.160 119.950 0.314 0.000 2.675 234 F HA 0.675 5.200 4.527 -0.002 0.000 0.324 234 F C -1.025 175.209 175.800 0.723 0.000 1.106 234 F CA -1.299 56.946 58.000 0.408 0.000 0.970 234 F CB 0.777 39.896 39.000 0.198 0.000 1.385 234 F HN 0.466 nan 8.300 nan 0.000 0.489 235 Y N -0.772 119.866 120.300 0.563 0.000 2.655 235 Y HA 0.840 5.389 4.550 -0.002 0.000 0.336 235 Y C -2.482 173.630 175.900 0.353 0.000 1.154 235 Y CA -2.701 55.701 58.100 0.504 0.000 1.055 235 Y CB 1.343 40.060 38.460 0.428 0.000 1.295 235 Y HN 0.613 nan 8.280 nan 0.000 0.465 236 F N 0.345 120.522 119.950 0.378 0.000 2.593 236 F HA 0.784 5.309 4.527 -0.002 0.000 0.320 236 F C -0.054 176.057 175.800 0.517 0.000 1.060 236 F CA -0.484 57.710 58.000 0.324 0.000 0.940 236 F CB 2.653 41.906 39.000 0.423 0.000 1.268 236 F HN 0.747 nan 8.300 nan 0.000 0.475 237 T N -0.532 114.355 114.554 0.555 0.000 2.916 237 T HA 0.969 5.318 4.350 -0.002 0.000 0.292 237 T C -0.993 173.670 174.700 -0.061 0.000 1.055 237 T CA -0.858 61.362 62.100 0.201 0.000 1.009 237 T CB 1.980 70.815 68.868 -0.055 0.000 1.118 237 T HN 1.083 nan 8.240 nan 0.000 0.497 238 A N 1.808 124.316 122.820 -0.520 0.000 2.605 238 A HA 0.785 5.104 4.320 -0.002 0.000 0.294 238 A C -2.684 174.602 177.584 -0.497 0.000 1.062 238 A CA -1.388 50.148 52.037 -0.834 0.000 0.682 238 A CB 1.259 18.979 19.000 -2.133 0.000 1.278 238 A HN 0.560 nan 8.150 nan 0.000 0.410 239 P HA 0.093 nan 4.420 nan 0.000 0.245 239 P C 0.308 177.539 177.300 -0.115 0.000 1.206 239 P CA 1.124 64.125 63.100 -0.165 0.000 0.781 239 P CB 0.335 31.939 31.700 -0.161 0.000 0.994 240 S N -2.534 112.888 115.700 -0.464 0.000 2.588 240 S HA 0.280 4.749 4.470 -0.002 0.000 0.269 240 S C 0.719 174.684 174.600 -1.058 0.000 1.157 240 S CA -0.669 57.061 58.200 -0.783 0.000 0.824 240 S CB 1.193 64.147 63.200 -0.410 0.000 1.126 240 S HN -0.248 nan 8.310 nan 0.000 0.464 241 V N 1.703 120.948 119.914 -1.116 0.000 2.469 241 V HA -0.130 3.989 4.120 -0.002 0.000 0.251 241 V C 2.593 178.544 176.094 -0.240 0.000 1.064 241 V CA 2.346 64.239 62.300 -0.679 0.000 1.066 241 V CB -0.909 30.424 31.823 -0.816 0.000 0.667 241 V HN 0.970 nan 8.190 nan 0.000 0.461 242 K N -0.623 119.617 120.400 -0.266 0.000 2.288 242 K HA 0.241 4.560 4.320 -0.002 0.000 0.201 242 K C 0.935 177.494 176.600 -0.068 0.000 1.048 242 K CA 0.888 57.118 56.287 -0.094 0.000 0.956 242 K CB 0.191 32.632 32.500 -0.099 0.000 0.746 242 K HN 0.599 nan 8.250 nan 0.000 0.461 243 G N 0.222 108.791 108.800 -0.386 0.000 2.316 243 G HA2 -0.102 3.856 3.960 -0.002 0.000 0.349 243 G HA3 -0.102 3.856 3.960 -0.002 0.000 0.349 243 G C -3.009 171.607 174.900 -0.472 0.000 1.274 243 G CA -0.910 43.830 45.100 -0.600 0.000 1.018 243 G HN -0.040 nan 8.290 nan 0.000 0.486 244 P HA 0.396 nan 4.420 nan 0.000 0.275 244 P C -1.027 176.095 177.300 -0.296 0.000 1.227 244 P CA -0.023 62.948 63.100 -0.215 0.000 0.781 244 P CB 0.522 32.159 31.700 -0.104 0.000 0.906 245 W N 1.353 122.663 121.300 0.016 0.000 2.335 245 W HA 0.323 4.982 4.660 -0.002 0.000 0.307 245 W C 0.221 176.856 176.519 0.193 0.000 1.117 245 W CA -0.018 57.390 57.345 0.105 0.000 1.228 245 W CB 1.034 30.542 29.460 0.080 0.000 1.240 245 W HN 0.139 nan 8.180 nan 0.000 0.468 246 T N 4.055 118.848 114.554 0.398 0.000 2.824 246 T HA 0.327 4.676 4.350 -0.002 0.000 0.280 246 T C -0.077 174.713 174.700 0.151 0.000 0.995 246 T CA -0.891 61.349 62.100 0.232 0.000 1.009 246 T CB 1.040 69.947 68.868 0.065 0.000 0.955 246 T HN 0.270 nan 8.240 nan 0.000 0.452 247 R N 2.040 122.489 120.500 -0.085 0.000 2.442 247 R HA 0.088 4.427 4.340 -0.002 0.000 0.291 247 R C 0.571 176.598 176.300 -0.455 0.000 1.069 247 R CA 0.029 55.756 56.100 -0.622 0.000 1.022 247 R CB 0.333 30.364 30.300 -0.449 0.000 0.976 247 R HN 0.560 nan 8.270 nan 0.000 0.443 248 Q N 2.523 121.947 119.800 -0.626 0.000 2.245 248 Q HA 0.190 4.529 4.340 -0.002 0.000 0.236 248 Q C 0.870 176.651 176.000 -0.366 0.000 0.842 248 Q CA 0.567 56.046 55.803 -0.541 0.000 0.945 248 Q CB 1.563 29.718 28.738 -0.972 0.000 1.122 248 Q HN 1.017 nan 8.270 nan 0.000 0.506 249 G N 1.417 110.036 108.800 -0.300 0.000 2.499 249 G HA2 -0.257 3.702 3.960 -0.002 0.000 0.232 249 G HA3 -0.257 3.702 3.960 -0.002 0.000 0.232 249 G C -0.481 174.534 174.900 0.192 0.000 1.251 249 G CA -0.447 44.616 45.100 -0.062 0.000 0.917 249 G HN 0.150 nan 8.290 nan 0.000 0.580 250 L N 0.934 122.256 121.223 0.165 0.000 2.417 250 L HA 0.513 4.852 4.340 -0.002 0.000 0.268 250 L C 1.569 178.594 176.870 0.259 0.000 1.158 250 L CA 0.159 55.078 54.840 0.133 0.000 0.819 250 L CB 0.469 42.504 42.059 -0.040 0.000 1.112 250 L HN 0.702 nan 8.230 nan 0.000 0.458 251 F N -0.328 119.715 119.950 0.155 0.000 2.678 251 F HA 0.667 5.193 4.527 -0.002 0.000 0.305 251 F C 0.490 176.201 175.800 -0.147 0.000 1.090 251 F CA -0.646 57.330 58.000 -0.041 0.000 1.272 251 F CB 0.038 38.882 39.000 -0.261 0.000 1.060 251 F HN 0.306 nan 8.300 nan 0.000 0.576 252 A N 0.550 123.098 122.820 -0.453 0.000 2.454 252 A HA 0.770 5.089 4.320 -0.002 0.000 0.302 252 A C -2.826 174.523 177.584 -0.391 0.000 1.079 252 A CA -2.107 49.649 52.037 -0.468 0.000 0.731 252 A CB 0.599 19.142 19.000 -0.762 0.000 1.299 252 A HN -0.042 nan 8.150 nan 0.000 0.413 253 P HA 0.039 nan 4.420 nan 0.000 0.265 253 P C -0.212 176.955 177.300 -0.223 0.000 1.187 253 P CA 0.148 63.120 63.100 -0.214 0.000 0.766 253 P CB 0.390 32.007 31.700 -0.138 0.000 0.820 254 E N 2.024 122.144 120.200 -0.134 0.000 2.465 254 E HA 0.129 4.477 4.350 -0.002 0.000 0.260 254 E C 1.170 177.709 176.600 -0.101 0.000 0.980 254 E CA 0.890 57.225 56.400 -0.109 0.000 0.927 254 E CB -0.412 29.247 29.700 -0.067 0.000 0.934 254 E HN 0.761 nan 8.360 nan 0.000 0.459 255 G N 2.894 111.636 108.800 -0.098 0.000 2.225 255 G HA2 -0.377 3.582 3.960 -0.002 0.000 0.254 255 G HA3 -0.377 3.582 3.960 -0.002 0.000 0.254 255 G C 0.907 175.747 174.900 -0.099 0.000 0.988 255 G CA 0.795 45.849 45.100 -0.077 0.000 0.625 255 G HN 0.763 nan 8.290 nan 0.000 0.527 256 S N 0.373 115.970 115.700 -0.172 0.000 2.522 256 S HA 0.352 4.821 4.470 -0.002 0.000 0.227 256 S C 1.445 175.926 174.600 -0.198 0.000 0.986 256 S CA 0.940 59.006 58.200 -0.222 0.000 0.929 256 S CB -0.304 62.607 63.200 -0.481 0.000 0.769 256 S HN 1.460 nan 8.310 nan 0.000 0.529 257 L N 1.426 122.551 121.223 -0.163 0.000 3.597 257 L HA -0.175 4.164 4.340 -0.002 0.000 0.440 257 L C 0.175 176.984 176.870 -0.102 0.000 1.277 257 L CA 0.213 55.003 54.840 -0.084 0.000 0.852 257 L CB -3.141 38.915 42.059 -0.005 0.000 1.708 257 L HN 0.492 nan 8.230 nan 0.000 0.885 258 T N -1.471 112.927 114.554 -0.260 0.000 3.795 258 T HA -0.264 4.085 4.350 -0.002 0.000 0.370 258 T C 0.342 174.974 174.700 -0.113 0.000 0.761 258 T CA 1.089 63.003 62.100 -0.311 0.000 1.923 258 T CB -1.492 67.296 68.868 -0.133 0.000 1.795 258 T HN 0.630 nan 8.240 nan 0.000 0.762 259 Y N -1.729 118.507 120.300 -0.107 0.000 3.078 259 Y HA -0.237 4.312 4.550 -0.002 0.000 0.202 259 Y C 0.916 176.761 175.900 -0.092 0.000 1.322 259 Y CA 0.562 58.562 58.100 -0.166 0.000 1.118 259 Y CB -2.532 35.870 38.460 -0.097 0.000 1.343 259 Y HN 0.852 nan 8.280 nan 0.000 0.499 260 N N -0.428 118.295 118.700 0.040 0.000 2.705 260 N HA -0.201 4.537 4.740 -0.002 0.000 0.255 260 N C -0.283 175.315 175.510 0.148 0.000 1.008 260 N CA 1.195 54.288 53.050 0.071 0.000 0.742 260 N CB -0.606 37.891 38.487 0.017 0.000 0.906 260 N HN 0.878 nan 8.380 nan 0.000 0.541 261 S N -0.930 114.892 115.700 0.203 0.000 2.671 261 S HA 0.602 5.071 4.470 -0.002 0.000 0.277 261 S C -1.005 173.783 174.600 0.313 0.000 1.165 261 S CA -0.940 57.419 58.200 0.265 0.000 0.822 261 S CB 2.277 65.709 63.200 0.388 0.000 1.150 261 S HN 0.323 nan 8.310 nan 0.000 0.479 262 Q N 0.865 120.863 119.800 0.331 0.000 2.310 262 Q HA 0.432 4.771 4.340 -0.002 0.000 0.270 262 Q C -1.017 175.215 176.000 0.387 0.000 1.025 262 Q CA -0.453 55.582 55.803 0.386 0.000 0.772 262 Q CB 1.711 30.738 28.738 0.483 0.000 1.253 262 Q HN 0.810 nan 8.270 nan 0.000 0.450 263 T N 2.688 117.524 114.554 0.470 0.000 2.923 263 T HA -0.063 4.286 4.350 -0.002 0.000 0.309 263 T C 0.666 175.503 174.700 0.230 0.000 1.059 263 T CA 1.072 63.404 62.100 0.386 0.000 1.133 263 T CB 0.643 69.782 68.868 0.452 0.000 1.053 263 T HN 0.755 nan 8.240 nan 0.000 0.530 264 T N 1.178 115.792 114.554 0.100 0.000 3.010 264 T HA 0.422 4.771 4.350 -0.002 0.000 0.252 264 T C -0.618 174.244 174.700 0.270 0.000 0.963 264 T CA -0.167 62.045 62.100 0.188 0.000 0.952 264 T CB 0.123 69.095 68.868 0.174 0.000 1.182 264 T HN 0.472 nan 8.240 nan 0.000 0.495 265 F N 0.250 120.149 119.950 -0.085 0.000 2.842 265 F HA 0.557 5.083 4.527 -0.002 0.000 0.319 265 F C -2.266 173.447 175.800 -0.144 0.000 1.159 265 F CA -1.032 56.936 58.000 -0.053 0.000 0.902 265 F CB 1.201 40.185 39.000 -0.026 0.000 1.311 265 F HN -0.220 nan 8.300 nan 0.000 0.453 266 V N 3.898 123.457 119.914 -0.591 0.000 2.488 266 V HA 0.363 4.482 4.120 -0.002 0.000 0.293 266 V C -1.274 174.517 176.094 -0.504 0.000 1.027 266 V CA -0.652 61.352 62.300 -0.494 0.000 0.862 266 V CB 1.552 33.016 31.823 -0.599 0.000 1.008 266 V HN 0.566 nan 8.190 nan 0.000 0.428 267 F N 7.708 127.464 119.950 -0.323 0.000 2.415 267 F HA 0.727 5.253 4.527 -0.002 0.000 0.348 267 F C -2.319 173.403 175.800 -0.131 0.000 1.119 267 F CA -2.652 55.278 58.000 -0.116 0.000 1.069 267 F CB 1.964 40.976 39.000 0.021 0.000 1.124 267 F HN 0.310 nan 8.300 nan 0.000 0.472 268 P HA 0.148 nan 4.420 nan 0.000 0.276 268 P C -1.115 175.780 177.300 -0.675 0.000 1.264 268 P CA -0.043 62.660 63.100 -0.662 0.000 0.769 268 P CB 0.691 32.120 31.700 -0.451 0.000 0.840 269 L N 5.139 126.204 121.223 -0.263 0.000 2.257 269 L HA 0.303 4.642 4.340 -0.002 0.000 0.290 269 L C 0.120 176.984 176.870 -0.010 0.000 1.044 269 L CA -0.405 54.414 54.840 -0.034 0.000 0.810 269 L CB 0.503 42.603 42.059 0.069 0.000 1.193 269 L HN 0.126 nan 8.230 nan 0.000 0.425 270 K N 3.636 124.062 120.400 0.043 0.000 2.276 270 K HA 0.468 4.787 4.320 -0.002 0.000 0.283 270 K C -0.496 176.145 176.600 0.067 0.000 1.044 270 K CA -0.049 56.267 56.287 0.047 0.000 0.944 270 K CB 0.645 33.184 32.500 0.066 0.000 1.012 270 K HN 0.669 nan 8.250 nan 0.000 0.472 271 C N 1.465 120.794 119.300 0.049 0.000 3.123 271 C HA 0.851 5.310 4.460 -0.002 0.000 0.284 271 C C 0.575 175.589 174.990 0.040 0.000 1.076 271 C CA -0.159 58.890 59.018 0.053 0.000 1.416 271 C CB -0.632 27.142 27.740 0.057 0.000 1.841 271 C HN 1.040 nan 8.230 nan 0.000 0.501 272 G N 2.432 111.255 108.800 0.039 0.000 2.488 272 G HA2 0.226 4.185 3.960 -0.002 0.000 0.237 272 G HA3 0.226 4.185 3.960 -0.002 0.000 0.237 272 G C 0.489 175.406 174.900 0.028 0.000 1.209 272 G CA 0.626 45.745 45.100 0.031 0.000 0.929 272 G HN 1.763 nan 8.290 nan 0.000 0.578 273 E N -0.026 120.188 120.200 0.023 0.000 2.511 273 E HA 0.376 4.725 4.350 -0.002 0.000 0.196 273 E C 0.788 177.400 176.600 0.019 0.000 1.066 273 E CA 1.630 58.042 56.400 0.021 0.000 0.871 273 E CB -0.018 29.693 29.700 0.018 0.000 0.863 273 E HN 0.798 nan 8.360 nan 0.000 0.520 274 D N -0.595 119.816 120.400 0.019 0.000 2.340 274 D HA 0.467 5.106 4.640 -0.002 0.000 0.243 274 D C -0.231 176.075 176.300 0.009 0.000 0.988 274 D CA 0.206 54.214 54.000 0.014 0.000 0.959 274 D CB 1.975 42.783 40.800 0.014 0.000 1.226 274 D HN 0.142 nan 8.370 nan 0.000 0.509 275 T N -0.274 114.278 114.554 -0.003 0.000 2.887 275 T HA 0.664 5.013 4.350 -0.002 0.000 0.288 275 T C -0.653 174.022 174.700 -0.042 0.000 1.021 275 T CA -0.869 61.215 62.100 -0.026 0.000 1.000 275 T CB 0.824 69.666 68.868 -0.044 0.000 1.034 275 T HN 0.244 nan 8.240 nan 0.000 0.467 276 I N 3.596 124.127 120.570 -0.066 0.000 2.447 276 I HA 0.428 4.597 4.170 -0.002 0.000 0.287 276 I C -2.391 173.623 176.117 -0.171 0.000 1.023 276 I CA -2.631 58.614 61.300 -0.092 0.000 1.083 276 I CB 1.679 39.649 38.000 -0.050 0.000 1.245 276 I HN 0.517 nan 8.210 nan 0.000 0.434 282 D N 0.241 120.626 120.400 -0.026 0.000 2.233 282 D HA 0.306 4.945 4.640 -0.002 0.000 0.240 282 D C 0.017 176.110 176.300 -0.344 0.000 1.074 282 D CA -0.322 53.449 54.000 -0.381 0.000 0.838 282 D CB 2.491 42.606 40.800 -1.142 0.000 1.124 282 D HN 0.369 nan 8.370 nan 0.000 0.475 283 R N 3.424 123.757 120.500 -0.277 0.000 3.171 283 R HA 0.149 4.488 4.340 -0.002 0.000 0.241 283 R C -0.433 175.793 176.300 -0.123 0.000 1.421 283 R CA -0.683 55.352 56.100 -0.109 0.000 1.444 283 R CB 0.061 30.320 30.300 -0.069 0.000 1.247 283 R HN 0.370 nan 8.270 nan 0.000 0.636 284 W N 1.133 122.459 121.300 0.044 0.000 2.160 284 W HA -0.005 4.653 4.660 -0.003 0.000 0.352 284 W C 0.946 177.399 176.519 -0.110 0.000 1.288 284 W CA 0.100 57.420 57.345 -0.041 0.000 1.279 284 W CB 0.615 30.133 29.460 0.097 0.000 1.181 284 W HN 0.303 nan 8.180 nan 0.000 0.593 285 S N 2.706 118.444 115.700 0.064 0.000 2.293 285 S HA 0.144 4.613 4.470 -0.002 0.000 0.154 285 S C -1.335 173.172 174.600 -0.154 0.000 1.602 285 S CA -0.739 57.463 58.200 0.003 0.000 1.260 285 S CB -0.588 62.668 63.200 0.093 0.000 1.270 285 S HN 0.322 nan 8.310 nan 0.000 0.416 286 Y N 5.245 125.197 120.300 -0.579 0.000 2.442 286 Y HA 0.401 4.950 4.550 -0.002 0.000 0.330 286 Y C -1.669 174.075 175.900 -0.260 0.000 1.129 286 Y CA -1.127 56.503 58.100 -0.782 0.000 1.365 286 Y CB 1.204 38.766 38.460 -1.497 0.000 1.233 286 Y HN 0.388 nan 8.280 nan 0.000 0.529 287 P HA -0.003 nan 4.420 nan 0.000 0.252 287 P C -0.363 176.412 177.300 -0.875 0.000 1.211 287 P CA 0.836 63.082 63.100 -1.423 0.000 0.824 287 P CB 0.493 31.380 31.700 -1.356 0.000 1.077 288 H N 1.456 120.288 119.070 -0.397 0.000 2.855 288 H HA 0.211 4.766 4.556 -0.002 0.000 0.238 288 H C 1.294 176.472 175.328 -0.251 0.000 1.847 288 H CA 0.142 55.965 56.048 -0.375 0.000 1.368 288 H CB 0.265 29.670 29.762 -0.594 0.000 1.758 288 H HN 0.264 nan 8.280 nan 0.000 0.546 289 Q N 0.840 120.497 119.800 -0.237 0.000 2.137 289 Q HA -0.032 4.307 4.340 -0.002 0.000 0.198 289 Q C 2.335 178.201 176.000 -0.222 0.000 0.960 289 Q CA 0.834 56.484 55.803 -0.255 0.000 0.847 289 Q CB 0.100 28.653 28.738 -0.308 0.000 0.915 289 Q HN 0.576 nan 8.270 nan 0.000 0.448 290 A N 1.778 124.505 122.820 -0.155 0.000 1.892 290 A HA -0.229 4.090 4.320 -0.002 0.000 0.218 290 A C 2.377 179.930 177.584 -0.051 0.000 1.188 290 A CA 2.440 54.419 52.037 -0.098 0.000 0.631 290 A CB -0.518 18.406 19.000 -0.127 0.000 0.822 290 A HN 0.472 nan 8.150 nan 0.000 0.447 291 S N -1.215 114.449 115.700 -0.061 0.000 2.441 291 S HA 0.427 4.896 4.470 -0.002 0.000 0.224 291 S C 1.824 176.420 174.600 -0.007 0.000 1.043 291 S CA 0.712 58.897 58.200 -0.025 0.000 0.948 291 S CB -0.073 63.096 63.200 -0.052 0.000 0.810 291 S HN 0.877 nan 8.310 nan 0.000 0.504 292 A N 1.118 123.936 122.820 -0.003 0.000 2.252 292 A HA 0.772 5.091 4.320 -0.002 0.000 0.213 292 A C 1.119 178.669 177.584 -0.057 0.000 1.188 292 A CA 0.207 52.270 52.037 0.043 0.000 0.863 292 A CB -0.448 18.706 19.000 0.258 0.000 0.893 292 A HN 0.617 nan 8.150 nan 0.000 0.495 293 A N 0.914 123.640 122.820 -0.157 0.000 2.477 293 A HA 0.518 4.837 4.320 -0.002 0.000 0.246 293 A C 0.757 178.098 177.584 -0.405 0.000 1.078 293 A CA 0.731 52.602 52.037 -0.276 0.000 0.770 293 A CB -0.283 18.408 19.000 -0.515 0.000 1.011 293 A HN 0.732 nan 8.150 nan 0.000 0.494 294 T N -0.624 113.611 114.554 -0.531 0.000 2.773 294 T HA 0.754 5.103 4.350 -0.002 0.000 0.278 294 T C -0.752 173.332 174.700 -1.026 0.000 1.011 294 T CA -0.584 60.990 62.100 -0.878 0.000 1.014 294 T CB 0.724 69.291 68.868 -0.502 0.000 1.293 294 T HN 0.441 nan 8.240 nan 0.000 0.554 295 Y N -1.179 118.802 120.300 -0.531 0.000 2.509 295 Y HA 0.684 5.233 4.550 -0.001 0.000 0.341 295 Y C -0.452 175.357 175.900 -0.153 0.000 1.038 295 Y CA -1.383 56.461 58.100 -0.428 0.000 1.089 295 Y CB 2.067 39.993 38.460 -0.890 0.000 1.241 295 Y HN 0.462 nan 8.280 nan 0.000 0.468 296 V N 2.582 122.665 119.914 0.281 0.000 2.357 296 V HA 0.294 4.413 4.120 -0.002 0.000 0.281 296 V C -1.092 175.462 176.094 0.767 0.000 1.015 296 V CA -0.860 61.725 62.300 0.475 0.000 0.827 296 V CB 0.010 32.139 31.823 0.511 0.000 1.018 296 V HN 0.647 nan 8.190 nan 0.000 0.432 302 V N 1.769 121.637 119.914 -0.077 0.000 2.531 302 V HA 0.455 4.574 4.120 -0.002 0.000 0.301 302 V C -1.136 174.974 176.094 0.027 0.000 1.034 302 V CA -0.458 61.812 62.300 -0.049 0.000 0.865 302 V CB 1.940 33.731 31.823 -0.054 0.000 0.995 302 V HN 0.709 nan 8.190 nan 0.000 0.424 303 D N 3.596 124.037 120.400 0.068 0.000 2.346 303 D HA 0.542 5.180 4.640 -0.002 0.000 0.255 303 D C 0.605 176.975 176.300 0.116 0.000 1.276 303 D CA 1.001 55.047 54.000 0.078 0.000 0.941 303 D CB 1.338 42.173 40.800 0.058 0.000 1.199 303 D HN 0.837 nan 8.370 nan 0.000 0.537 304 G N 3.127 112.003 108.800 0.127 0.000 2.561 304 G HA2 -0.370 3.589 3.960 -0.002 0.000 0.289 304 G HA3 -0.370 3.589 3.960 -0.002 0.000 0.289 304 G C 1.069 176.103 174.900 0.223 0.000 1.169 304 G CA 0.876 46.052 45.100 0.128 0.000 0.980 304 G HN 0.764 nan 8.290 nan 0.000 0.550 305 T N -0.796 113.872 114.554 0.190 0.000 3.129 305 T HA 0.319 4.668 4.350 -0.002 0.000 0.251 305 T C 0.955 175.933 174.700 0.463 0.000 1.117 305 T CA 1.546 63.812 62.100 0.276 0.000 1.034 305 T CB 0.114 69.054 68.868 0.120 0.000 0.968 305 T HN 0.717 nan 8.240 nan 0.000 0.526 306 K N 1.237 121.834 120.400 0.328 0.000 2.276 306 K HA 0.435 4.754 4.320 -0.002 0.000 0.285 306 K C -1.169 175.547 176.600 0.194 0.000 1.062 306 K CA -0.857 55.609 56.287 0.298 0.000 0.918 306 K CB 0.415 33.017 32.500 0.171 0.000 1.055 306 K HN 0.178 nan 8.250 nan 0.000 0.477 307 L N 3.963 125.253 121.223 0.111 0.000 2.341 307 L HA 0.502 4.841 4.340 -0.002 0.000 0.278 307 L C -1.265 175.533 176.870 -0.120 0.000 1.005 307 L CA 0.220 54.907 54.840 -0.255 0.000 0.818 307 L CB 1.790 43.332 42.059 -0.861 0.000 1.259 307 L HN 0.860 nan 8.230 nan 0.000 0.418 308 S N 4.000 119.638 115.700 -0.103 0.000 2.565 308 S HA 0.704 5.173 4.470 -0.002 0.000 0.269 308 S C -0.862 173.697 174.600 -0.068 0.000 1.153 308 S CA -0.766 57.414 58.200 -0.033 0.000 0.835 308 S CB 1.154 64.352 63.200 -0.004 0.000 1.122 308 S HN 0.466 nan 8.310 nan 0.000 0.462 309 I N 2.000 122.549 120.570 -0.035 0.000 2.862 309 I HA 0.327 4.496 4.170 -0.002 0.000 0.285 309 I C -1.965 174.165 176.117 0.022 0.000 1.339 309 I CA -2.030 59.234 61.300 -0.059 0.000 1.002 309 I CB 1.786 39.805 38.000 0.031 0.000 1.618 309 I HN 0.503 nan 8.210 nan 0.000 0.593 310 P HA -0.097 nan 4.420 nan 0.000 0.226 310 P C 0.337 177.686 177.300 0.082 0.000 1.153 310 P CA 1.199 64.318 63.100 0.031 0.000 0.777 310 P CB 0.593 32.300 31.700 0.012 0.000 0.794 311 E N -0.948 119.233 120.200 -0.031 0.000 2.246 311 E HA 0.195 4.544 4.350 -0.002 0.000 0.266 311 E C -1.476 174.927 176.600 -0.327 0.000 0.880 311 E CA -1.115 55.267 56.400 -0.030 0.000 0.762 311 E CB 1.247 30.995 29.700 0.080 0.000 1.180 311 E HN -0.169 nan 8.360 nan 0.000 0.416 312 Y N 4.788 124.847 120.300 -0.402 0.000 2.402 312 Y HA 0.203 4.751 4.550 -0.002 0.000 0.333 312 Y C -1.143 174.683 175.900 -0.124 0.000 1.076 312 Y CA -0.456 57.212 58.100 -0.720 0.000 1.299 312 Y CB 0.511 38.597 38.460 -0.623 0.000 1.197 312 Y HN 0.422 nan 8.280 nan 0.000 0.517 313 W N 9.417 130.258 121.300 -0.765 0.000 2.338 313 W HA 0.324 4.982 4.660 -0.002 0.000 0.315 313 W C -1.934 174.164 176.519 -0.701 0.000 1.005 313 W CA -2.920 54.110 57.345 -0.525 0.000 1.380 313 W CB 0.898 30.220 29.460 -0.230 0.000 1.235 313 W HN 0.505 nan 8.180 nan 0.000 0.409 314 P HA -0.090 nan 4.420 nan 0.000 0.220 314 P C 0.178 177.484 177.300 0.011 0.000 1.148 314 P CA 1.121 64.041 63.100 -0.299 0.000 0.803 314 P CB 0.738 32.401 31.700 -0.061 0.000 0.782 315 S N 0.097 115.841 115.700 0.073 0.000 2.619 315 S HA 0.492 4.961 4.470 -0.002 0.000 0.280 315 S C -1.089 173.610 174.600 0.165 0.000 1.150 315 S CA -0.670 57.571 58.200 0.068 0.000 0.978 315 S CB 1.403 64.594 63.200 -0.015 0.000 1.041 315 S HN 0.174 nan 8.310 nan 0.000 0.485 316 W N 1.681 122.965 121.300 -0.028 0.000 3.107 316 W HA 0.535 5.194 4.660 -0.002 0.000 0.331 316 W C -1.634 174.855 176.519 -0.050 0.000 1.204 316 W CA -0.734 56.578 57.345 -0.054 0.000 1.184 316 W CB 0.752 30.291 29.460 0.133 0.000 1.421 316 W HN 0.536 nan 8.180 nan 0.000 0.544 317 D N 1.982 122.444 120.400 0.104 0.000 2.316 317 D HA 0.120 4.759 4.640 -0.002 0.000 0.245 317 D C 0.656 177.010 176.300 0.091 0.000 1.171 317 D CA -0.134 53.849 54.000 -0.028 0.000 0.856 317 D CB 2.638 43.420 40.800 -0.030 0.000 1.090 317 D HN 0.273 nan 8.370 nan 0.000 0.476 318 V N 4.476 124.302 119.914 -0.146 0.000 2.515 318 V HA -0.189 3.930 4.120 -0.002 0.000 0.250 318 V C 1.345 177.502 176.094 0.105 0.000 1.058 318 V CA 1.705 63.982 62.300 -0.039 0.000 1.064 318 V CB -0.044 31.623 31.823 -0.261 0.000 0.675 318 V HN 0.524 nan 8.190 nan 0.000 0.461 319 D N -0.111 120.305 120.400 0.026 0.000 2.123 319 D HA -0.096 4.543 4.640 -0.002 0.000 0.200 319 D C 2.174 178.514 176.300 0.067 0.000 0.976 319 D CA 1.284 55.307 54.000 0.038 0.000 0.831 319 D CB -0.083 40.715 40.800 -0.003 0.000 0.974 319 D HN 0.475 nan 8.370 nan 0.000 0.469 320 K N -0.143 120.298 120.400 0.069 0.000 2.379 320 K HA 0.139 4.458 4.320 -0.002 0.000 0.194 320 K C 0.103 176.761 176.600 0.097 0.000 1.031 320 K CA -0.169 56.153 56.287 0.058 0.000 1.037 320 K CB 0.804 33.311 32.500 0.012 0.000 0.824 320 K HN -0.100 nan 8.250 nan 0.000 0.516 321 L N 1.435 122.784 121.223 0.211 0.000 3.678 321 L HA -0.304 4.035 4.340 -0.002 0.000 0.425 321 L C -0.482 176.447 176.870 0.099 0.000 1.240 321 L CA 1.328 56.331 54.840 0.272 0.000 0.876 321 L CB -1.925 40.255 42.059 0.201 0.000 1.766 321 L HN 0.276 nan 8.230 nan 0.000 0.917 322 K N -1.204 119.157 120.400 -0.065 0.000 2.477 322 K HA 0.840 5.159 4.320 -0.002 0.000 0.255 322 K C -2.919 173.317 176.600 -0.607 0.000 0.952 322 K CA -2.073 53.925 56.287 -0.481 0.000 0.826 322 K CB 2.608 34.945 32.500 -0.271 0.000 1.331 322 K HN -0.183 nan 8.250 nan 0.000 0.437 323 P HA 0.038 nan 4.420 nan 0.000 0.272 323 P C -0.395 176.706 177.300 -0.332 0.000 1.223 323 P CA -0.394 62.260 63.100 -0.743 0.000 0.784 323 P CB 1.053 32.135 31.700 -1.030 0.000 0.923 324 V N -1.658 118.149 119.914 -0.177 0.000 3.159 324 V HA 0.658 4.777 4.120 -0.002 0.000 0.308 324 V C -0.365 175.680 176.094 -0.081 0.000 1.190 324 V CA -0.971 61.257 62.300 -0.119 0.000 1.037 324 V CB 2.122 33.886 31.823 -0.097 0.000 1.060 324 V HN 0.612 nan 8.190 nan 0.000 0.437 325 N N 0.101 118.763 118.700 -0.063 0.000 2.610 325 N HA 0.327 5.066 4.740 -0.002 0.000 0.307 325 N C -1.883 173.606 175.510 -0.035 0.000 1.813 325 N CA -1.418 51.609 53.050 -0.038 0.000 0.901 325 N CB 0.616 39.087 38.487 -0.026 0.000 1.354 325 N HN 0.547 nan 8.380 nan 0.000 0.491 326 P HA -0.028 nan 4.420 nan 0.000 0.221 326 P C 1.352 178.630 177.300 -0.037 0.000 1.150 326 P CA 0.453 63.526 63.100 -0.045 0.000 0.800 326 P CB 0.577 32.241 31.700 -0.061 0.000 0.787 327 L N -0.785 120.417 121.223 -0.034 0.000 2.191 327 L HA -0.054 4.285 4.340 -0.002 0.000 0.212 327 L C 2.656 179.518 176.870 -0.014 0.000 1.103 327 L CA 0.953 55.776 54.840 -0.028 0.000 0.769 327 L CB -0.586 41.457 42.059 -0.026 0.000 0.908 327 L HN -0.083 nan 8.230 nan 0.000 0.438 328 R N 0.368 120.865 120.500 -0.006 0.000 2.310 328 R HA -0.032 4.307 4.340 -0.002 0.000 0.202 328 R C 1.739 178.039 176.300 -0.000 0.000 0.933 328 R CA 0.630 56.734 56.100 0.006 0.000 1.054 328 R CB -0.025 30.286 30.300 0.018 0.000 0.985 328 R HN 0.009 nan 8.270 nan 0.000 0.489 329 K N -0.814 119.580 120.400 -0.010 0.000 2.432 329 K HA 0.168 4.487 4.320 -0.002 0.000 0.196 329 K C 0.713 177.308 176.600 -0.009 0.000 1.038 329 K CA 0.704 56.984 56.287 -0.011 0.000 0.986 329 K CB 0.048 32.537 32.500 -0.019 0.000 0.782 329 K HN 0.256 nan 8.250 nan 0.000 0.485 330 G N 0.219 109.014 108.800 -0.009 0.000 2.588 330 G HA2 0.096 4.055 3.960 -0.002 0.000 0.281 330 G HA3 0.096 4.055 3.960 -0.002 0.000 0.281 330 G C -0.938 173.962 174.900 0.001 0.000 1.236 330 G CA -0.559 44.538 45.100 -0.006 0.000 0.969 330 G HN 0.079 nan 8.290 nan 0.000 0.504 331 K N -0.282 120.120 120.400 0.004 0.000 2.276 331 K HA 0.274 4.593 4.320 -0.002 0.000 0.283 331 K C 0.103 176.708 176.600 0.008 0.000 1.044 331 K CA -0.127 56.164 56.287 0.008 0.000 0.944 331 K CB 0.357 32.864 32.500 0.011 0.000 1.012 331 K HN 0.371 nan 8.250 nan 0.000 0.472 332 T N 2.560 117.121 114.554 0.011 0.000 2.919 332 T HA 0.111 4.460 4.350 -0.002 0.000 0.302 332 T C -0.324 174.382 174.700 0.009 0.000 1.031 332 T CA -0.564 61.544 62.100 0.012 0.000 1.127 332 T CB 0.870 69.749 68.868 0.018 0.000 0.952 332 T HN 0.222 nan 8.240 nan 0.000 0.540 333 V N 3.835 123.751 119.914 0.003 0.000 2.432 333 V HA 0.155 4.274 4.120 -0.002 0.000 0.275 333 V C 0.532 176.625 176.094 -0.001 0.000 1.043 333 V CA -0.837 61.461 62.300 -0.003 0.000 0.925 333 V CB 1.342 33.152 31.823 -0.021 0.000 0.985 333 V HN 0.805 nan 8.190 nan 0.000 0.466 334 D N 3.934 124.338 120.400 0.006 0.000 2.382 334 D HA 0.092 4.731 4.640 -0.002 0.000 0.259 334 D C 1.058 177.365 176.300 0.012 0.000 1.224 334 D CA 0.208 54.218 54.000 0.016 0.000 0.894 334 D CB 1.128 41.941 40.800 0.022 0.000 1.127 334 D HN 0.461 nan 8.370 nan 0.000 0.487 335 L N 3.646 124.882 121.223 0.021 0.000 2.265 335 L HA -0.145 4.194 4.340 -0.002 0.000 0.215 335 L C 2.107 179.036 176.870 0.098 0.000 1.117 335 L CA 0.904 55.759 54.840 0.026 0.000 0.782 335 L CB -0.173 41.914 42.059 0.047 0.000 0.914 335 L HN 0.338 nan 8.230 nan 0.000 0.441 336 K N 0.180 120.635 120.400 0.091 0.000 2.439 336 K HA -0.072 4.247 4.320 -0.002 0.000 0.197 336 K C 1.336 178.010 176.600 0.122 0.000 1.041 336 K CA 0.729 57.084 56.287 0.112 0.000 0.970 336 K CB 0.091 32.631 32.500 0.066 0.000 0.773 336 K HN 0.290 nan 8.250 nan 0.000 0.479 337 K N 0.991 121.438 120.400 0.079 0.000 2.387 337 K HA 0.188 4.507 4.320 -0.002 0.000 0.203 337 K C 0.465 177.076 176.600 0.019 0.000 1.030 337 K CA -0.171 56.151 56.287 0.057 0.000 1.099 337 K CB 0.417 32.937 32.500 0.033 0.000 0.863 337 K HN 0.170 nan 8.250 nan 0.000 0.529 338 I N -0.778 119.765 120.570 -0.046 0.000 2.662 338 I HA 0.179 4.348 4.170 -0.002 0.000 0.291 338 I C -0.150 175.827 176.117 -0.233 0.000 1.046 338 I CA -0.429 60.759 61.300 -0.188 0.000 1.361 338 I CB 0.954 38.746 38.000 -0.345 0.000 1.429 338 I HN -0.211 nan 8.210 nan 0.000 0.558 339 T N 5.599 120.030 114.554 -0.205 0.000 2.779 339 T HA 0.364 4.713 4.350 -0.002 0.000 0.296 339 T C -0.474 174.080 174.700 -0.244 0.000 0.938 339 T CA 0.195 62.230 62.100 -0.109 0.000 1.119 339 T CB -0.270 68.571 68.868 -0.046 0.000 0.891 339 T HN 0.278 nan 8.240 nan 0.000 0.526 340 F N 1.980 121.879 119.950 -0.085 0.000 2.422 340 F HA 0.429 4.963 4.527 0.011 0.000 0.333 340 F C 1.052 176.866 175.800 0.024 0.000 1.095 340 F CA -1.075 56.872 58.000 -0.088 0.000 1.038 340 F CB 1.301 40.239 39.000 -0.103 0.000 1.156 340 F HN 0.470 nan 8.300 nan 0.000 0.483 341 S N 2.892 118.752 115.700 0.267 0.000 2.410 341 S HA 0.417 4.886 4.470 -0.002 0.000 0.304 341 S C -0.625 174.142 174.600 0.278 0.000 1.095 341 S CA -0.795 57.531 58.200 0.210 0.000 1.089 341 S CB 0.153 63.447 63.200 0.157 0.000 0.968 341 S HN 0.690 nan 8.310 nan 0.000 0.480 342 K N 1.895 122.417 120.400 0.204 0.000 5.829 342 K HA -0.174 4.145 4.320 -0.002 0.000 0.459 342 K C 0.482 177.233 176.600 0.252 0.000 1.139 342 K CA 0.734 57.124 56.287 0.171 0.000 1.349 342 K CB -0.917 31.654 32.500 0.118 0.000 1.801 342 K HN 0.926 nan 8.250 nan 0.000 0.385 343 E N 1.360 121.648 120.200 0.147 0.000 2.268 343 E HA -0.160 4.189 4.350 -0.002 0.000 0.195 343 E C 1.931 178.544 176.600 0.021 0.000 0.995 343 E CA 1.096 57.480 56.400 -0.028 0.000 0.836 343 E CB 0.079 29.593 29.700 -0.310 0.000 0.763 343 E HN 0.660 nan 8.360 nan 0.000 0.491 344 A N 1.068 123.910 122.820 0.037 0.000 2.070 344 A HA -0.176 4.143 4.320 -0.002 0.000 0.220 344 A C 1.511 179.111 177.584 0.027 0.000 1.159 344 A CA 1.499 53.548 52.037 0.020 0.000 0.656 344 A CB -0.218 18.786 19.000 0.008 0.000 0.800 344 A HN 0.221 nan 8.150 nan 0.000 0.453 345 D N -1.667 118.760 120.400 0.045 0.000 2.312 345 D HA -0.036 4.603 4.640 -0.002 0.000 0.211 345 D C -0.209 175.946 176.300 -0.241 0.000 0.964 345 D CA 0.551 54.483 54.000 -0.114 0.000 0.877 345 D CB -0.041 40.649 40.800 -0.183 0.000 0.924 345 D HN 0.641 nan 8.370 nan 0.000 0.515 346 W N 1.280 122.581 121.300 0.001 0.000 2.520 346 W HA 0.322 4.974 4.660 -0.013 0.000 0.323 346 W C 0.626 177.152 176.519 0.011 0.000 1.062 346 W CA -0.978 56.391 57.345 0.041 0.000 1.215 346 W CB 1.138 30.664 29.460 0.110 0.000 1.340 346 W HN -0.454 nan 8.180 nan 0.000 0.516 347 K N 3.102 123.668 120.400 0.276 0.000 2.267 347 K HA 0.451 4.770 4.320 -0.002 0.000 0.282 347 K C -1.115 175.617 176.600 0.220 0.000 1.078 347 K CA -0.285 56.116 56.287 0.191 0.000 0.903 347 K CB 0.585 33.189 32.500 0.173 0.000 1.111 347 K HN 0.380 nan 8.250 nan 0.000 0.475 348 V N 4.764 124.763 119.914 0.141 0.000 2.394 348 V HA 0.329 4.448 4.120 -0.002 0.000 0.282 348 V C -0.290 175.858 176.094 0.090 0.000 1.031 348 V CA -0.524 61.847 62.300 0.119 0.000 0.881 348 V CB 1.358 33.205 31.823 0.039 0.000 0.982 348 V HN 0.873 nan 8.190 nan 0.000 0.451 349 E N 1.811 122.072 120.200 0.100 0.000 2.450 349 E HA 0.613 4.962 4.350 -0.002 0.000 0.272 349 E C -0.314 176.332 176.600 0.077 0.000 0.967 349 E CA -0.842 55.605 56.400 0.078 0.000 0.818 349 E CB 1.143 30.891 29.700 0.080 0.000 1.401 349 E HN 0.685 nan 8.360 nan 0.000 0.450 350 E N 0.072 120.309 120.200 0.062 0.000 2.351 350 E HA 0.353 4.702 4.350 -0.002 0.000 0.266 350 E C 0.879 177.521 176.600 0.071 0.000 1.031 350 E CA 0.211 56.647 56.400 0.059 0.000 0.911 350 E CB -0.361 29.366 29.700 0.045 0.000 0.986 350 E HN 0.876 nan 8.360 nan 0.000 0.446 351 G N 1.898 110.744 108.800 0.077 0.000 2.225 351 G HA2 -0.293 3.666 3.960 -0.002 0.000 0.267 351 G HA3 -0.293 3.666 3.960 -0.002 0.000 0.267 351 G C 0.393 175.365 174.900 0.120 0.000 1.024 351 G CA 0.945 46.100 45.100 0.092 0.000 0.784 351 G HN 1.192 nan 8.290 nan 0.000 0.507 352 R N -0.490 120.085 120.500 0.125 0.000 2.647 352 R HA 0.548 4.887 4.340 -0.002 0.000 0.260 352 R C -0.772 175.635 176.300 0.178 0.000 1.154 352 R CA -0.776 55.417 56.100 0.155 0.000 1.029 352 R CB 0.826 31.218 30.300 0.154 0.000 1.262 352 R HN 0.780 nan 8.270 nan 0.000 0.437 353 I N 0.849 121.552 120.570 0.222 0.000 2.582 353 I HA 0.755 4.924 4.170 -0.002 0.000 0.292 353 I C -0.972 175.433 176.117 0.480 0.000 1.066 353 I CA -0.675 60.823 61.300 0.330 0.000 1.053 353 I CB 2.500 40.679 38.000 0.299 0.000 1.241 353 I HN 0.714 nan 8.210 nan 0.000 0.421 354 S N 3.400 119.433 115.700 0.555 0.000 2.564 354 S HA 0.845 5.314 4.470 -0.002 0.000 0.274 354 S C -0.755 173.969 174.600 0.207 0.000 1.124 354 S CA -0.676 57.797 58.200 0.454 0.000 0.869 354 S CB 1.929 65.346 63.200 0.361 0.000 1.105 354 S HN 0.984 nan 8.310 nan 0.000 0.472 355 S N 0.659 116.239 115.700 -0.200 0.000 2.547 355 S HA 0.564 5.033 4.470 -0.002 0.000 0.270 355 S C -1.431 172.706 174.600 -0.772 0.000 1.150 355 S CA -0.552 57.229 58.200 -0.698 0.000 0.850 355 S CB 1.204 63.399 63.200 -1.675 0.000 1.118 355 S HN 1.055 nan 8.310 nan 0.000 0.461 356 N N 1.986 120.121 118.700 -0.941 0.000 2.299 356 N HA 0.153 4.892 4.740 -0.002 0.000 0.246 356 N C -0.956 174.239 175.510 -0.526 0.000 1.254 356 N CA -0.124 52.400 53.050 -0.877 0.000 0.879 356 N CB 0.360 38.021 38.487 -1.378 0.000 1.214 356 N HN 0.249 nan 8.380 nan 0.000 0.510 357 V N 1.306 120.931 119.914 -0.482 0.000 2.348 357 V HA 0.198 4.317 4.120 -0.002 0.000 0.270 357 V C 0.690 176.639 176.094 -0.242 0.000 1.037 357 V CA -1.023 61.086 62.300 -0.319 0.000 0.872 357 V CB 0.704 32.352 31.823 -0.293 0.000 1.002 357 V HN 0.259 nan 8.190 nan 0.000 0.464 358 K N 3.795 124.093 120.400 -0.169 0.000 2.511 358 K HA 0.240 4.559 4.320 -0.002 0.000 0.280 358 K C 1.302 177.854 176.600 -0.079 0.000 1.008 358 K CA 1.256 57.476 56.287 -0.111 0.000 1.050 358 K CB -0.028 32.425 32.500 -0.078 0.000 0.889 358 K HN 1.047 nan 8.250 nan 0.000 0.484 359 G N 2.255 111.023 108.800 -0.054 0.000 2.268 359 G HA2 -0.321 3.638 3.960 -0.002 0.000 0.240 359 G HA3 -0.321 3.638 3.960 -0.002 0.000 0.240 359 G C -0.027 174.886 174.900 0.023 0.000 1.010 359 G CA 0.277 45.368 45.100 -0.016 0.000 0.618 359 G HN 0.914 nan 8.290 nan 0.000 0.516 360 S N 0.668 116.374 115.700 0.010 0.000 2.572 360 S HA 0.610 5.079 4.470 -0.002 0.000 0.279 360 S C 0.220 174.991 174.600 0.285 0.000 1.341 360 S CA 0.977 59.258 58.200 0.135 0.000 1.043 360 S CB 1.716 64.943 63.200 0.045 0.000 0.887 360 S HN 1.835 nan 8.310 nan 0.000 0.516 361 T N -0.196 114.585 114.554 0.378 0.000 2.883 361 T HA 0.667 5.016 4.350 -0.002 0.000 0.296 361 T C -0.806 173.957 174.700 0.105 0.000 1.117 361 T CA -1.117 61.148 62.100 0.274 0.000 1.006 361 T CB 0.745 69.684 68.868 0.119 0.000 1.191 361 T HN 0.608 nan 8.240 nan 0.000 0.508 362 L N 1.490 122.653 121.223 -0.101 0.000 2.346 362 L HA 0.704 5.043 4.340 -0.002 0.000 0.276 362 L C -0.279 176.465 176.870 -0.210 0.000 1.006 362 L CA -0.898 53.705 54.840 -0.396 0.000 0.817 362 L CB 2.236 43.962 42.059 -0.555 0.000 1.272 362 L HN 0.732 nan 8.230 nan 0.000 0.421 363 S N 3.465 119.039 115.700 -0.210 0.000 2.502 363 S HA 0.751 5.220 4.470 -0.002 0.000 0.304 363 S C -0.672 173.874 174.600 -0.091 0.000 1.097 363 S CA -0.434 57.712 58.200 -0.091 0.000 1.045 363 S CB 1.742 64.920 63.200 -0.037 0.000 1.019 363 S HN 0.328 nan 8.310 nan 0.000 0.481 364 I N 4.061 124.618 120.570 -0.022 0.000 2.468 364 I HA 0.386 4.555 4.170 -0.002 0.000 0.284 364 I C -2.646 173.556 176.117 0.142 0.000 1.038 364 I CA -2.101 59.204 61.300 0.008 0.000 1.083 364 I CB 1.576 39.551 38.000 -0.041 0.000 1.223 364 I HN 0.305 nan 8.210 nan 0.000 0.443 365 P HA 0.420 nan 4.420 nan 0.000 0.275 365 P C -0.994 176.500 177.300 0.324 0.000 1.228 365 P CA -0.082 63.137 63.100 0.199 0.000 0.786 365 P CB 0.465 32.221 31.700 0.092 0.000 0.927 366 F N -2.139 117.852 119.950 0.069 0.000 2.686 366 F HA 0.561 5.087 4.527 -0.002 0.000 0.311 366 F C 0.132 176.016 175.800 0.139 0.000 1.128 366 F CA -1.061 56.981 58.000 0.069 0.000 0.946 366 F CB 0.403 39.423 39.000 0.034 0.000 1.336 366 F HN 0.202 nan 8.300 nan 0.000 0.457 367 T N -1.536 113.061 114.554 0.072 0.000 3.287 367 T HA 0.484 4.833 4.350 -0.002 0.000 0.253 367 T C 1.180 175.901 174.700 0.036 0.000 0.975 367 T CA 0.182 62.292 62.100 0.017 0.000 0.912 367 T CB -0.649 68.248 68.868 0.048 0.000 1.071 367 T HN 2.228 nan 8.240 nan 0.000 0.578 368 G N 1.078 109.762 108.800 -0.194 0.000 2.347 368 G HA2 -0.333 3.625 3.960 -0.002 0.000 0.247 368 G HA3 -0.333 3.625 3.960 -0.002 0.000 0.247 368 G C 0.453 175.343 174.900 -0.017 0.000 1.037 368 G CA 0.266 45.184 45.100 -0.304 0.000 0.622 368 G HN 0.938 nan 8.290 nan 0.000 0.521 369 S N -0.299 115.458 115.700 0.095 0.000 2.576 369 S HA 0.320 4.789 4.470 -0.002 0.000 0.272 369 S C 1.178 175.841 174.600 0.105 0.000 1.352 369 S CA 0.320 58.566 58.200 0.077 0.000 1.021 369 S CB 0.315 63.556 63.200 0.069 0.000 0.887 369 S HN 1.267 nan 8.310 nan 0.000 0.542 370 C N 4.471 123.774 119.300 0.005 0.000 2.596 370 C HA 0.381 4.839 4.460 -0.002 0.000 0.414 370 C C -0.117 174.820 174.990 -0.088 0.000 1.396 370 C CA -0.196 58.786 59.018 -0.059 0.000 1.698 370 C CB -1.467 26.228 27.740 -0.075 0.000 2.572 370 C HN 0.602 nan 8.230 nan 0.000 0.604 371 V N 6.597 126.392 119.914 -0.199 0.000 2.487 371 V HA 0.678 4.797 4.120 -0.002 0.000 0.298 371 V C 0.423 176.412 176.094 -0.175 0.000 1.028 371 V CA -0.330 61.831 62.300 -0.231 0.000 0.860 371 V CB 1.485 33.029 31.823 -0.465 0.000 0.991 371 V HN 1.118 nan 8.190 nan 0.000 0.427 372 A N 4.890 127.649 122.820 -0.102 0.000 2.312 372 A HA 0.905 5.224 4.320 -0.002 0.000 0.326 372 A C -0.496 177.087 177.584 -0.002 0.000 1.172 372 A CA -0.410 51.594 52.037 -0.054 0.000 0.821 372 A CB 1.394 20.368 19.000 -0.043 0.000 1.166 372 A HN 0.635 nan 8.150 nan 0.000 0.493 376 E N -0.076 120.234 120.200 0.183 0.000 2.199 376 E HA 0.575 4.924 4.350 -0.002 0.000 0.269 376 E C -0.548 176.176 176.600 0.206 0.000 0.899 376 E CA -0.756 55.741 56.400 0.161 0.000 0.772 376 E CB 2.234 32.057 29.700 0.205 0.000 1.155 376 E HN 0.638 nan 8.360 nan 0.000 0.408 377 T N 0.613 115.219 114.554 0.086 0.000 2.855 377 T HA 0.673 5.022 4.350 -0.002 0.000 0.281 377 T C -0.390 174.312 174.700 0.003 0.000 1.007 377 T CA -0.881 61.251 62.100 0.053 0.000 1.009 377 T CB 1.011 69.836 68.868 -0.072 0.000 0.983 377 T HN 0.622 nan 8.240 nan 0.000 0.455 378 N N -0.532 118.155 118.700 -0.022 0.000 3.106 378 N HA 0.236 4.975 4.740 -0.002 0.000 0.253 378 N C 0.725 176.129 175.510 -0.177 0.000 1.506 378 N CA -0.549 52.440 53.050 -0.101 0.000 0.876 378 N CB 0.274 38.754 38.487 -0.011 0.000 1.452 378 N HN 0.837 nan 8.380 nan 0.000 0.542 379 C N -1.991 117.148 119.300 -0.267 0.000 2.511 379 C HA 0.253 4.712 4.460 -0.002 0.000 0.277 379 C C 0.414 175.338 174.990 -0.111 0.000 1.451 379 C CA -0.075 58.842 59.018 -0.167 0.000 1.735 379 C CB -1.835 25.776 27.740 -0.216 0.000 1.704 379 C HN 0.623 nan 8.230 nan 0.000 0.571 380 H N 0.288 119.462 119.070 0.175 0.000 2.592 380 H HA 0.332 4.888 4.556 0.000 0.000 0.279 380 H C 0.355 175.862 175.328 0.298 0.000 1.089 380 H CA 0.103 56.267 56.048 0.193 0.000 1.150 380 H CB 0.276 30.073 29.762 0.058 0.000 1.575 380 H HN 0.439 nan 8.280 nan 0.000 0.547 381 S N -0.146 115.780 115.700 0.375 0.000 2.690 381 S HA 0.654 5.123 4.470 -0.002 0.000 0.291 381 S C 0.909 175.687 174.600 0.298 0.000 1.138 381 S CA -0.360 58.057 58.200 0.361 0.000 1.013 381 S CB 2.431 65.837 63.200 0.343 0.000 1.053 381 S HN 0.494 nan 8.310 nan 0.000 0.539 382 G N -0.267 108.660 108.800 0.211 0.000 3.262 382 G HA2 0.613 4.572 3.960 -0.002 0.000 0.229 382 G HA3 0.613 4.572 3.960 -0.002 0.000 0.229 382 G C -1.731 173.223 174.900 0.090 0.000 1.280 382 G CA -0.568 44.602 45.100 0.117 0.000 0.951 382 G HN 0.542 nan 8.290 nan 0.000 0.589 383 Y N 0.324 120.714 120.300 0.150 0.000 2.299 383 Y HA 0.557 5.106 4.550 -0.003 0.000 0.326 383 Y C 0.844 176.771 175.900 0.045 0.000 1.164 383 Y CA 0.093 58.273 58.100 0.132 0.000 1.234 383 Y CB 1.640 40.132 38.460 0.055 0.000 1.219 383 Y HN 0.583 nan 8.280 nan 0.000 0.497 384 A N 4.340 127.308 122.820 0.247 0.000 2.325 384 A HA 0.786 5.104 4.320 -0.002 0.000 0.333 384 A C -0.402 177.223 177.584 0.068 0.000 1.155 384 A CA -0.838 51.242 52.037 0.073 0.000 0.814 384 A CB 1.203 20.186 19.000 -0.027 0.000 1.206 384 A HN 0.870 nan 8.150 nan 0.000 0.482 388 I N 2.203 122.953 120.570 0.301 0.000 2.418 388 I HA 0.427 4.596 4.170 -0.002 0.000 0.287 388 I C -0.313 175.960 176.117 0.259 0.000 1.008 388 I CA -0.600 60.884 61.300 0.307 0.000 1.104 388 I CB 1.439 39.620 38.000 0.302 0.000 1.264 388 I HN 0.197 nan 8.210 nan 0.000 0.438 389 L N 5.132 126.498 121.223 0.238 0.000 2.334 389 L HA 0.496 4.835 4.340 -0.002 0.000 0.275 389 L C -0.110 176.863 176.870 0.172 0.000 1.036 389 L CA -0.857 54.083 54.840 0.166 0.000 0.807 389 L CB 1.306 43.431 42.059 0.111 0.000 1.231 389 L HN 0.584 nan 8.230 nan 0.000 0.438 390 D N 1.156 121.607 120.400 0.084 0.000 2.530 390 D HA 0.300 4.939 4.640 -0.002 0.000 0.282 390 D C 1.064 177.284 176.300 -0.133 0.000 1.204 390 D CA -0.025 53.932 54.000 -0.071 0.000 1.093 390 D CB 0.335 41.085 40.800 -0.084 0.000 1.154 390 D HN 0.349 nan 8.370 nan 0.000 0.593 391 K N -0.734 119.540 120.400 -0.211 0.000 2.002 391 K HA -0.034 4.285 4.320 -0.002 0.000 0.209 391 K C 2.362 178.911 176.600 -0.085 0.000 1.048 391 K CA 2.737 58.930 56.287 -0.156 0.000 0.930 391 K CB -1.947 30.453 32.500 -0.167 0.000 0.714 391 K HN 0.651 nan 8.250 nan 0.000 0.438 392 K N -0.074 120.284 120.400 -0.069 0.000 2.574 392 K HA 0.267 4.586 4.320 -0.002 0.000 0.193 392 K C 1.972 178.558 176.600 -0.022 0.000 1.035 392 K CA 1.367 57.630 56.287 -0.040 0.000 0.982 392 K CB -1.374 31.106 32.500 -0.033 0.000 0.795 392 K HN 1.742 nan 8.250 nan 0.000 0.491 393 G N 0.702 109.491 108.800 -0.018 0.000 2.159 393 G HA2 -0.276 3.683 3.960 -0.002 0.000 0.256 393 G HA3 -0.276 3.683 3.960 -0.002 0.000 0.256 393 G C -0.070 174.840 174.900 0.018 0.000 0.977 393 G CA 0.285 45.387 45.100 0.003 0.000 0.652 393 G HN 0.919 nan 8.290 nan 0.000 0.531 394 E N 0.407 120.617 120.200 0.016 0.000 2.283 394 E HA 0.469 4.818 4.350 -0.002 0.000 0.278 394 E C 0.080 176.711 176.600 0.052 0.000 1.027 394 E CA -0.864 55.552 56.400 0.026 0.000 0.843 394 E CB 1.498 31.208 29.700 0.016 0.000 1.062 394 E HN 0.261 nan 8.360 nan 0.000 0.401 395 K N 3.105 123.536 120.400 0.052 0.000 2.402 395 K HA 0.032 4.351 4.320 -0.002 0.000 0.285 395 K C 0.438 177.088 176.600 0.083 0.000 1.054 395 K CA -0.186 56.144 56.287 0.073 0.000 1.001 395 K CB 0.179 32.706 32.500 0.046 0.000 0.946 395 K HN 0.637 nan 8.250 nan 0.000 0.473 396 I N 2.318 122.968 120.570 0.132 0.000 4.018 396 I HA 0.263 4.432 4.170 -0.002 0.000 0.337 396 I C -0.632 175.606 176.117 0.202 0.000 1.327 396 I CA -0.310 61.075 61.300 0.142 0.000 1.100 396 I CB -0.106 37.985 38.000 0.151 0.000 1.025 396 I HN 0.481 nan 8.210 nan 0.000 0.396 397 Y N -0.005 120.329 120.300 0.057 0.000 2.558 397 Y HA 0.688 5.237 4.550 -0.003 0.000 0.333 397 Y C -1.251 174.680 175.900 0.052 0.000 1.125 397 Y CA -0.937 57.197 58.100 0.056 0.000 1.039 397 Y CB 1.559 40.058 38.460 0.065 0.000 1.331 397 Y HN -0.039 nan 8.280 nan 0.000 0.456 398 S N 3.554 118.813 115.700 -0.736 0.000 2.584 398 S HA 0.723 5.192 4.470 -0.002 0.000 0.280 398 S C -1.806 172.442 174.600 -0.587 0.000 1.162 398 S CA 0.046 57.973 58.200 -0.454 0.000 0.951 398 S CB 0.506 63.581 63.200 -0.208 0.000 1.108 398 S HN 1.324 nan 8.310 nan 0.000 0.464 399 S N 4.207 119.689 115.700 -0.364 0.000 2.570 399 S HA 0.739 5.208 4.470 -0.002 0.000 0.270 399 S C -1.409 173.110 174.600 -0.134 0.000 1.149 399 S CA -0.970 57.103 58.200 -0.212 0.000 0.837 399 S CB 0.890 64.060 63.200 -0.049 0.000 1.124 399 S HN 0.665 nan 8.310 nan 0.000 0.465 400 L N 1.553 122.702 121.223 -0.123 0.000 2.334 400 L HA 0.736 5.075 4.340 -0.002 0.000 0.277 400 L C -0.931 175.993 176.870 0.090 0.000 1.075 400 L CA -0.905 53.887 54.840 -0.079 0.000 0.804 400 L CB 1.621 43.494 42.059 -0.310 0.000 1.174 400 L HN 0.570 nan 8.230 nan 0.000 0.438 401 V N 1.311 121.353 119.914 0.214 0.000 2.531 401 V HA 0.243 4.362 4.120 -0.002 0.000 0.301 401 V C -0.680 175.647 176.094 0.387 0.000 1.034 401 V CA -0.694 61.756 62.300 0.251 0.000 0.865 401 V CB 1.990 33.922 31.823 0.183 0.000 0.995 401 V HN 0.598 nan 8.190 nan 0.000 0.424 402 D N 2.913 123.435 120.400 0.203 0.000 2.316 402 D HA 0.330 4.968 4.640 -0.002 0.000 0.245 402 D C 0.146 176.457 176.300 0.018 0.000 1.171 402 D CA -0.150 53.834 54.000 -0.026 0.000 0.856 402 D CB 1.046 41.775 40.800 -0.119 0.000 1.090 402 D HN 0.365 nan 8.370 nan 0.000 0.476 403 F N 2.644 122.575 119.950 -0.031 0.000 2.765 403 F HA 0.115 4.643 4.527 0.003 0.000 0.302 403 F C 0.560 176.389 175.800 0.048 0.000 1.111 403 F CA -0.437 57.584 58.000 0.035 0.000 1.359 403 F CB -0.508 38.539 39.000 0.078 0.000 1.097 403 F HN 0.384 nan 8.300 nan 0.000 0.577 404 Y N 1.748 122.093 120.300 0.074 0.000 2.411 404 Y HA 0.387 4.935 4.550 -0.003 0.000 0.333 404 Y C 0.246 176.184 175.900 0.063 0.000 1.186 404 Y CA -0.600 57.540 58.100 0.067 0.000 1.381 404 Y CB 0.516 39.010 38.460 0.058 0.000 1.273 404 Y HN -0.004 nan 8.280 nan 0.000 0.546 405 S N 5.080 120.156 115.700 -1.042 0.000 2.543 405 S HA 0.251 4.720 4.470 -0.002 0.000 0.273 405 S C 0.005 174.057 174.600 -0.912 0.000 1.152 405 S CA -1.042 56.672 58.200 -0.810 0.000 0.910 405 S CB 1.830 64.850 63.200 -0.301 0.000 1.105 405 S HN 0.871 nan 8.310 nan 0.000 0.465 406 K N 1.410 121.482 120.400 -0.548 0.000 2.026 406 K HA 0.089 4.408 4.320 -0.002 0.000 0.208 406 K C 0.814 177.315 176.600 -0.165 0.000 1.048 406 K CA 1.503 57.659 56.287 -0.219 0.000 0.929 406 K CB -0.347 32.178 32.500 0.041 0.000 0.713 406 K HN 0.870 nan 8.250 nan 0.000 0.439 407 A N 1.562 124.305 122.820 -0.129 0.000 2.312 407 A HA 0.342 4.661 4.320 -0.002 0.000 0.326 407 A C -0.824 176.703 177.584 -0.096 0.000 1.172 407 A CA -0.809 51.175 52.037 -0.088 0.000 0.821 407 A CB 0.573 19.538 19.000 -0.058 0.000 1.166 407 A HN 0.321 nan 8.150 nan 0.000 0.493 408 N N 1.154 119.819 118.700 -0.059 0.000 2.407 408 N HA 0.269 5.008 4.740 -0.002 0.000 0.250 408 N C -0.777 174.730 175.510 -0.005 0.000 1.236 408 N CA 0.712 53.746 53.050 -0.026 0.000 0.879 408 N CB 0.619 39.111 38.487 0.009 0.000 1.088 408 N HN 0.781 nan 8.380 nan 0.000 0.450 409 D N -1.166 119.247 120.400 0.020 0.000 2.859 409 D HA 0.260 4.899 4.640 -0.002 0.000 0.223 409 D C -1.687 174.683 176.300 0.118 0.000 1.218 409 D CA -0.532 53.499 54.000 0.052 0.000 0.850 409 D CB 1.008 41.806 40.800 -0.003 0.000 1.656 409 D HN 0.563 nan 8.370 nan 0.000 0.484 410 H N 1.707 120.815 119.070 0.063 0.000 2.727 410 H HA 0.808 5.362 4.556 -0.002 0.000 0.330 410 H C -1.301 174.084 175.328 0.096 0.000 0.986 410 H CA -0.178 55.917 56.048 0.078 0.000 1.251 410 H CB 0.884 30.692 29.762 0.078 0.000 1.493 410 H HN 0.558 nan 8.280 nan 0.000 0.515 411 A N 2.833 125.565 122.820 -0.146 0.000 2.457 411 A HA 0.398 4.717 4.320 -0.002 0.000 0.305 411 A C -0.870 176.663 177.584 -0.084 0.000 1.110 411 A CA -0.659 51.363 52.037 -0.025 0.000 0.616 411 A CB 0.412 19.481 19.000 0.115 0.000 1.371 411 A HN 0.550 nan 8.150 nan 0.000 0.525 412 T N 1.647 116.192 114.554 -0.016 0.000 2.916 412 T HA 0.320 4.669 4.350 -0.002 0.000 0.303 412 T C 1.011 175.695 174.700 -0.026 0.000 1.025 412 T CA -0.052 62.040 62.100 -0.013 0.000 1.142 412 T CB 0.414 69.286 68.868 0.006 0.000 0.947 412 T HN 0.525 nan 8.240 nan 0.000 0.544 413 R N 1.008 121.492 120.500 -0.025 0.000 2.250 413 R HA 0.306 4.645 4.340 -0.002 0.000 0.194 413 R C -0.239 176.133 176.300 0.119 0.000 0.927 413 R CA 0.224 56.273 56.100 -0.086 0.000 1.052 413 R CB 0.395 30.527 30.300 -0.281 0.000 1.055 413 R HN 0.612 nan 8.270 nan 0.000 0.537 414 F N 0.382 120.322 119.950 -0.017 0.000 2.688 414 F HA 0.393 4.920 4.527 -0.000 0.000 0.308 414 F C -1.774 174.048 175.800 0.036 0.000 1.117 414 F CA -1.064 56.957 58.000 0.035 0.000 0.976 414 F CB 1.628 40.680 39.000 0.086 0.000 1.291 414 F HN -0.352 nan 8.300 nan 0.000 0.439 415 K N 3.233 123.193 120.400 -0.733 0.000 2.482 415 K HA 0.493 4.812 4.320 -0.002 0.000 0.251 415 K C -0.906 175.191 176.600 -0.839 0.000 0.936 415 K CA -0.625 55.353 56.287 -0.515 0.000 0.791 415 K CB 1.789 34.156 32.500 -0.222 0.000 1.213 415 K HN 0.787 nan 8.250 nan 0.000 0.428 416 T N 1.867 116.078 114.554 -0.572 0.000 2.926 416 T HA 0.260 4.609 4.350 -0.002 0.000 0.307 416 T C -2.004 172.382 174.700 -0.522 0.000 1.059 416 T CA -1.103 60.682 62.100 -0.524 0.000 1.122 416 T CB 0.560 69.210 68.868 -0.362 0.000 0.972 416 T HN 0.368 nan 8.240 nan 0.000 0.545 417 P HA 0.156 nan 4.420 nan 0.000 0.274 417 P C -0.449 176.562 177.300 -0.481 0.000 1.256 417 P CA -0.627 61.868 63.100 -1.008 0.000 0.795 417 P CB 0.497 31.240 31.700 -1.595 0.000 1.038 418 Q N 0.200 119.807 119.800 -0.321 0.000 2.330 418 Q HA 0.315 4.654 4.340 -0.002 0.000 0.279 418 Q C -0.357 175.525 176.000 -0.196 0.000 1.024 418 Q CA 0.358 56.045 55.803 -0.192 0.000 0.900 418 Q CB 0.096 28.764 28.738 -0.116 0.000 1.221 418 Q HN 0.368 nan 8.270 nan 0.000 0.396 419 L N 0.919 122.037 121.223 -0.175 0.000 2.393 419 L HA 0.648 4.987 4.340 -0.002 0.000 0.260 419 L C -0.582 176.245 176.870 -0.072 0.000 1.002 419 L CA -1.137 53.594 54.840 -0.181 0.000 0.818 419 L CB 1.894 43.670 42.059 -0.473 0.000 1.369 419 L HN 0.652 nan 8.230 nan 0.000 0.412 420 A N 0.841 123.671 122.820 0.018 0.000 2.407 420 A HA 0.510 4.829 4.320 -0.002 0.000 0.248 420 A C 0.471 178.115 177.584 0.100 0.000 1.082 420 A CA 0.281 52.346 52.037 0.047 0.000 0.785 420 A CB 0.229 19.259 19.000 0.050 0.000 1.020 420 A HN 0.837 nan 8.150 nan 0.000 0.489 421 E N 0.319 120.553 120.200 0.057 0.000 2.820 421 E HA 0.383 4.732 4.350 -0.002 0.000 0.251 421 E C 0.674 177.314 176.600 0.068 0.000 0.944 421 E CA 0.829 57.264 56.400 0.058 0.000 0.955 421 E CB -0.344 29.368 29.700 0.021 0.000 0.904 421 E HN 1.983 nan 8.360 nan 0.000 0.513 422 G N 0.783 109.641 108.800 0.096 0.000 2.696 422 G HA2 0.504 4.463 3.960 -0.002 0.000 0.151 422 G HA3 0.504 4.463 3.960 -0.002 0.000 0.151 422 G C -0.996 173.749 174.900 -0.259 0.000 1.197 422 G CA 0.149 45.187 45.100 -0.103 0.000 1.053 422 G HN 0.911 nan 8.290 nan 0.000 0.546 423 E N 0.444 120.231 120.200 -0.687 0.000 2.675 423 E HA 0.534 4.883 4.350 -0.002 0.000 0.236 423 E C -1.851 174.318 176.600 -0.720 0.000 1.059 423 E CA -0.779 55.302 56.400 -0.532 0.000 0.775 423 E CB 0.467 29.940 29.700 -0.378 0.000 1.356 423 E HN 0.483 nan 8.360 nan 0.000 0.403 424 Y N 0.271 120.342 120.300 -0.381 0.000 2.662 424 Y HA 0.739 5.287 4.550 -0.003 0.000 0.335 424 Y C 0.210 175.998 175.900 -0.187 0.000 1.066 424 Y CA -1.196 56.666 58.100 -0.397 0.000 1.116 424 Y CB 2.298 40.251 38.460 -0.845 0.000 1.308 424 Y HN 0.118 nan 8.280 nan 0.000 0.502 425 T N 2.350 117.051 114.554 0.245 0.000 2.928 425 T HA 0.364 4.713 4.350 -0.002 0.000 0.296 425 T C -1.696 173.259 174.700 0.427 0.000 1.000 425 T CA -0.511 61.782 62.100 0.322 0.000 0.989 425 T CB 1.173 70.136 68.868 0.159 0.000 1.005 425 T HN 0.435 nan 8.240 nan 0.000 0.442 426 L N 5.130 126.585 121.223 0.387 0.000 2.265 426 L HA 0.691 5.030 4.340 -0.002 0.000 0.288 426 L C -0.944 175.972 176.870 0.076 0.000 1.058 426 L CA -0.187 54.748 54.840 0.157 0.000 0.809 426 L CB 0.649 42.635 42.059 -0.121 0.000 1.179 426 L HN 0.450 nan 8.230 nan 0.000 0.429 427 V N 7.167 127.125 119.914 0.073 0.000 2.409 427 V HA 0.437 4.555 4.120 -0.002 0.000 0.291 427 V C 0.113 176.216 176.094 0.015 0.000 1.020 427 V CA -0.455 61.866 62.300 0.035 0.000 0.848 427 V CB 1.408 33.262 31.823 0.052 0.000 0.990 427 V HN 0.604 nan 8.190 nan 0.000 0.430 428 I N 4.445 125.011 120.570 -0.006 0.000 2.312 428 I HA 0.453 4.622 4.170 -0.002 0.000 0.290 428 I C 0.125 176.275 176.117 0.055 0.000 1.008 428 I CA -0.134 61.169 61.300 0.004 0.000 1.226 428 I CB 1.328 39.323 38.000 -0.008 0.000 1.371 428 I HN 0.664 nan 8.210 nan 0.000 0.468 429 E N 6.174 126.398 120.200 0.041 0.000 2.187 429 E HA 0.382 4.730 4.350 -0.002 0.000 0.268 429 E C -1.281 175.332 176.600 0.022 0.000 0.896 429 E CA -0.761 55.671 56.400 0.053 0.000 0.766 429 E CB 2.191 31.903 29.700 0.019 0.000 1.142 429 E HN 0.320 nan 8.360 nan 0.000 0.408 430 V N 4.819 124.739 119.914 0.010 0.000 2.415 430 V HA -0.010 4.109 4.120 -0.002 0.000 0.267 430 V C 1.552 177.611 176.094 -0.059 0.000 1.042 430 V CA 0.636 62.890 62.300 -0.076 0.000 1.000 430 V CB 0.575 32.279 31.823 -0.199 0.000 1.015 430 V HN 0.934 nan 8.190 nan 0.000 0.478 431 T N 0.914 115.449 114.554 -0.032 0.000 2.942 431 T HA 0.098 4.447 4.350 -0.002 0.000 0.265 431 T C 1.584 176.272 174.700 -0.021 0.000 1.062 431 T CA 0.892 62.979 62.100 -0.022 0.000 1.139 431 T CB -0.066 68.802 68.868 -0.001 0.000 0.883 431 T HN 1.492 nan 8.240 nan 0.000 0.468 432 G N 1.464 110.251 108.800 -0.021 0.000 2.143 432 G HA2 -0.204 3.755 3.960 -0.002 0.000 0.249 432 G HA3 -0.204 3.755 3.960 -0.002 0.000 0.249 432 G C 0.013 174.935 174.900 0.036 0.000 0.981 432 G CA 0.118 45.203 45.100 -0.026 0.000 0.665 432 G HN 0.691 nan 8.290 nan 0.000 0.528 433 I N 1.769 122.400 120.570 0.102 0.000 2.312 433 I HA 0.423 4.592 4.170 -0.002 0.000 0.291 433 I C 0.640 176.906 176.117 0.249 0.000 1.031 433 I CA -0.210 61.203 61.300 0.189 0.000 1.293 433 I CB 1.695 39.844 38.000 0.249 0.000 1.403 433 I HN 0.112 nan 8.210 nan 0.000 0.484 434 S N 8.687 124.494 115.700 0.179 0.000 2.422 434 S HA 0.443 4.912 4.470 -0.002 0.000 0.308 434 S C -2.275 172.422 174.600 0.161 0.000 1.097 434 S CA -1.559 56.725 58.200 0.140 0.000 1.099 434 S CB 0.691 63.946 63.200 0.092 0.000 0.976 434 S HN 0.347 nan 8.310 nan 0.000 0.471 435 P HA 0.231 nan 4.420 nan 0.000 0.276 435 P C -0.564 176.827 177.300 0.151 0.000 1.253 435 P CA -0.096 63.142 63.100 0.231 0.000 0.766 435 P CB 0.639 32.442 31.700 0.171 0.000 0.845 436 T N 1.000 115.724 114.554 0.284 0.000 2.896 436 T HA 0.841 5.190 4.350 -0.002 0.000 0.297 436 T C -1.269 173.720 174.700 0.481 0.000 1.108 436 T CA -0.783 61.385 62.100 0.112 0.000 1.004 436 T CB 1.539 70.415 68.868 0.013 0.000 1.159 436 T HN 0.642 nan 8.240 nan 0.000 0.499 437 W N -0.737 120.635 121.300 0.120 0.000 2.989 437 W HA 0.753 5.412 4.660 -0.002 0.000 0.344 437 W C -1.304 175.304 176.519 0.148 0.000 1.233 437 W CA -0.890 56.500 57.345 0.074 0.000 1.187 437 W CB 0.893 30.277 29.460 -0.126 0.000 1.443 437 W HN 0.853 nan 8.180 nan 0.000 0.573 438 T N 0.530 115.280 114.554 0.326 0.000 2.812 438 T HA 0.584 4.933 4.350 -0.002 0.000 0.294 438 T C -1.577 173.276 174.700 0.254 0.000 1.159 438 T CA -0.074 62.172 62.100 0.244 0.000 1.008 438 T CB 1.530 70.462 68.868 0.106 0.000 1.289 438 T HN 0.798 nan 8.240 nan 0.000 0.514 439 D N -0.487 120.030 120.400 0.195 0.000 2.781 439 D HA 0.315 4.954 4.640 -0.002 0.000 0.295 439 D C 0.866 177.188 176.300 0.037 0.000 1.143 439 D CA -0.638 53.416 54.000 0.090 0.000 1.076 439 D CB 0.445 41.287 40.800 0.070 0.000 1.444 439 D HN 0.620 nan 8.370 nan 0.000 0.567 440 K N -1.175 119.217 120.400 -0.013 0.000 2.209 440 K HA -0.131 4.188 4.320 -0.002 0.000 0.204 440 K C 1.416 178.003 176.600 -0.021 0.000 1.048 440 K CA 1.828 58.103 56.287 -0.019 0.000 0.940 440 K CB -0.797 31.672 32.500 -0.052 0.000 0.729 440 K HN 0.479 nan 8.250 nan 0.000 0.451 441 T N -1.222 113.319 114.554 -0.021 0.000 3.118 441 T HA 0.080 4.428 4.350 -0.002 0.000 0.260 441 T C 0.565 175.241 174.700 -0.039 0.000 1.139 441 T CA 0.467 62.547 62.100 -0.033 0.000 1.085 441 T CB -0.365 68.481 68.868 -0.035 0.000 0.934 441 T HN 0.451 nan 8.240 nan 0.000 0.518 442 K N -0.630 119.755 120.400 -0.025 0.000 3.512 442 K HA -0.176 4.143 4.320 -0.002 0.000 0.309 442 K C 0.472 177.022 176.600 -0.083 0.000 1.350 442 K CA 0.697 56.963 56.287 -0.035 0.000 0.960 442 K CB -1.461 31.019 32.500 -0.034 0.000 1.290 442 K HN 0.564 nan 8.250 nan 0.000 0.454 443 R N 1.674 122.094 120.500 -0.133 0.000 2.491 443 R HA 0.306 4.644 4.340 -0.002 0.000 0.283 443 R C -0.243 175.829 176.300 -0.380 0.000 1.072 443 R CA -0.098 55.822 56.100 -0.301 0.000 1.048 443 R CB 0.469 30.492 30.300 -0.462 0.000 0.983 443 R HN 0.116 nan 8.270 nan 0.000 0.450 444 I N 5.015 125.344 120.570 -0.401 0.000 2.331 444 I HA 0.221 4.390 4.170 -0.002 0.000 0.292 444 I C -0.692 175.088 176.117 -0.562 0.000 0.998 444 I CA -0.518 60.573 61.300 -0.349 0.000 1.267 444 I CB 0.893 38.767 38.000 -0.211 0.000 1.386 444 I HN 0.604 nan 8.210 nan 0.000 0.476 445 Y N 3.611 123.561 120.300 -0.585 0.000 2.631 445 Y HA 0.796 5.344 4.550 -0.002 0.000 0.328 445 Y C 0.925 176.134 175.900 -1.152 0.000 1.118 445 Y CA -0.094 57.499 58.100 -0.845 0.000 1.206 445 Y CB 1.550 39.277 38.460 -1.222 0.000 1.337 445 Y HN 0.749 nan 8.280 nan 0.000 0.515 446 G N 0.164 108.424 108.800 -0.900 0.000 2.512 446 G HA2 -0.159 3.800 3.960 -0.002 0.000 0.210 446 G HA3 -0.159 3.800 3.960 -0.002 0.000 0.210 446 G C -0.617 173.883 174.900 -0.666 0.000 1.295 446 G CA -0.424 43.998 45.100 -1.130 0.000 0.934 446 G HN 0.741 nan 8.290 nan 0.000 0.554 447 S N 0.034 115.318 115.700 -0.694 0.000 2.617 447 S HA 0.491 4.960 4.470 -0.002 0.000 0.269 447 S C 1.083 175.666 174.600 -0.029 0.000 1.292 447 S CA 0.810 58.917 58.200 -0.155 0.000 1.010 447 S CB 1.060 64.249 63.200 -0.018 0.000 0.944 447 S HN 1.108 nan 8.310 nan 0.000 0.536 448 D N 0.908 121.369 120.400 0.101 0.000 2.433 448 D HA 0.293 4.932 4.640 -0.002 0.000 0.211 448 D C 0.054 176.449 176.300 0.159 0.000 1.114 448 D CA 0.009 54.077 54.000 0.113 0.000 0.837 448 D CB 0.166 41.050 40.800 0.140 0.000 0.984 448 D HN 0.331 nan 8.370 nan 0.000 0.505 449 D N -0.836 119.692 120.400 0.212 0.000 2.812 449 D HA 0.277 4.916 4.640 -0.002 0.000 0.318 449 D C -0.646 175.770 176.300 0.193 0.000 1.234 449 D CA -0.475 53.660 54.000 0.226 0.000 0.989 449 D CB 1.835 42.872 40.800 0.395 0.000 1.442 449 D HN 0.056 nan 8.370 nan 0.000 0.537 450 C N 0.544 119.910 119.300 0.110 0.000 2.913 450 C HA 0.596 5.055 4.460 -0.002 0.000 0.246 450 C C 0.177 175.147 174.990 -0.034 0.000 1.857 450 C CA -0.975 58.070 59.018 0.045 0.000 1.690 450 C CB -2.026 25.702 27.740 -0.020 0.000 3.235 450 C HN 0.213 nan 8.230 nan 0.000 0.475 451 F N 1.296 121.257 119.950 0.019 0.000 2.496 451 F HA 0.474 5.000 4.527 -0.002 0.000 0.344 451 F C 0.618 176.375 175.800 -0.071 0.000 1.155 451 F CA 0.515 58.498 58.000 -0.029 0.000 1.302 451 F CB 0.929 39.949 39.000 0.034 0.000 1.159 451 F HN 0.099 nan 8.300 nan 0.000 0.595 452 V N 1.856 121.776 119.914 0.010 0.000 2.577 452 V HA 0.407 4.526 4.120 -0.002 0.000 0.303 452 V C -0.641 175.441 176.094 -0.020 0.000 1.042 452 V CA -0.726 61.399 62.300 -0.293 0.000 0.872 452 V CB 2.104 33.643 31.823 -0.473 0.000 0.998 452 V HN 0.761 nan 8.190 nan 0.000 0.423 453 T N 6.135 120.723 114.554 0.056 0.000 2.864 453 T HA 0.577 4.926 4.350 -0.002 0.000 0.299 453 T C -0.572 174.310 174.700 0.303 0.000 1.011 453 T CA -0.313 61.939 62.100 0.254 0.000 0.975 453 T CB 0.847 69.877 68.868 0.271 0.000 0.962 453 T HN 0.293 nan 8.240 nan 0.000 0.448 454 I N 3.942 124.667 120.570 0.258 0.000 2.354 454 I HA 0.313 4.482 4.170 -0.002 0.000 0.292 454 I C 1.615 177.834 176.117 0.169 0.000 0.989 454 I CA -0.621 60.805 61.300 0.210 0.000 1.188 454 I CB 1.263 39.335 38.000 0.120 0.000 1.342 454 I HN 0.755 nan 8.210 nan 0.000 0.457 455 T N 0.918 115.557 114.554 0.142 0.000 3.018 455 T HA 0.263 4.612 4.350 -0.002 0.000 0.246 455 T C 0.176 174.943 174.700 0.111 0.000 1.026 455 T CA 0.091 62.280 62.100 0.149 0.000 1.081 455 T CB 0.265 69.263 68.868 0.217 0.000 0.970 455 T HN 0.508 nan 8.240 nan 0.000 0.475 456 D N -0.266 120.179 120.400 0.074 0.000 2.655 456 D HA 0.619 5.258 4.640 -0.002 0.000 0.229 456 D C -1.538 174.779 176.300 0.029 0.000 1.229 456 D CA -0.558 53.473 54.000 0.052 0.000 0.807 456 D CB 2.182 43.017 40.800 0.058 0.000 1.514 456 D HN 0.194 nan 8.370 nan 0.000 0.444 457 I N 1.478 122.053 120.570 0.008 0.000 2.468 457 I HA 0.350 4.519 4.170 -0.002 0.000 0.284 457 I C -1.120 174.987 176.117 -0.017 0.000 1.038 457 I CA -0.924 60.368 61.300 -0.013 0.000 1.083 457 I CB 1.766 39.741 38.000 -0.042 0.000 1.223 457 I HN 0.072 nan 8.210 nan 0.000 0.443 458 V N 6.366 126.268 119.914 -0.021 0.000 2.384 458 V HA 0.327 4.446 4.120 -0.002 0.000 0.287 458 V C 0.066 176.140 176.094 -0.034 0.000 1.020 458 V CA -0.870 61.419 62.300 -0.018 0.000 0.850 458 V CB 1.688 33.504 31.823 -0.011 0.000 0.987 458 V HN 0.595 nan 8.190 nan 0.000 0.436 459 K N 5.638 126.027 120.400 -0.019 0.000 2.284 459 K HA 0.552 4.871 4.320 -0.002 0.000 0.287 459 K C -0.589 176.010 176.600 -0.002 0.000 1.081 459 K CA -0.222 56.061 56.287 -0.008 0.000 0.910 459 K CB 0.959 33.476 32.500 0.027 0.000 1.088 459 K HN 0.509 nan 8.250 nan 0.000 0.478 460 L N 0.000 121.216 121.223 -0.012 0.000 2.949 460 L HA 0.000 4.339 4.340 -0.002 0.000 0.249 460 L CA 0.000 54.832 54.840 -0.013 0.000 0.813 460 L CB 0.000 42.041 42.059 -0.031 0.000 0.961 460 L HN 0.000 nan 8.230 nan 0.000 0.502