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 2hsi_1_A DATA FIRST_RESID 25 DATA SEQUENCE SFIMRLLNKP VPGGVAVVDL GEEGPPPRAF YQGKPVLVVR EEGRRWIAVV DATA SEQUENCE GIPLSTKPGP QKLEVRAATG NHEERFSVGS KXXXXXXXXX XXXXXXXXXP DATA SEQUENCE EDLKRIEREL AEQTAAYRRF SPGLPSNLML DKPVDGPLSS PFXXXXXXXX DATA SEQUENCE XXXXPHSGLD FAVPAGTPIK APAAGKVILI GDYFFNGKTV FVDHGQGFIS DATA SEQUENCE MFCHLSKIDV KLGQQVPRGG VLGKVGATGR ATGPHMHWNV SLNDARVDPA DATA SEQUENCE IFIGAFQ 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 25 S HA 0.000 nan 4.470 nan 0.000 0.327 25 S C 0.000 174.632 174.600 0.054 0.000 1.055 25 S CA 0.000 58.218 58.200 0.030 0.000 1.107 25 S CB 0.000 63.208 63.200 0.014 0.000 0.593 26 F N 1.087 121.016 119.950 -0.035 0.000 2.171 26 F HA 0.130 4.657 4.527 -0.000 0.000 0.300 26 F C 1.670 177.444 175.800 -0.043 0.000 1.090 26 F CA 1.680 59.661 58.000 -0.032 0.000 1.293 26 F CB -0.281 38.706 39.000 -0.021 0.000 1.013 26 F HN 0.605 nan 8.300 nan 0.000 0.486 27 I N -0.052 120.416 120.570 -0.170 0.000 2.546 27 I HA -0.185 3.984 4.170 -0.000 0.000 0.255 27 I C 2.240 178.198 176.117 -0.264 0.000 1.163 27 I CA 1.144 62.282 61.300 -0.270 0.000 1.457 27 I CB -0.469 37.477 38.000 -0.090 0.000 1.092 27 I HN 0.331 nan 8.210 nan 0.000 0.434 28 M N 0.018 119.507 119.600 -0.184 0.000 2.132 28 M HA -0.134 4.346 4.480 -0.000 0.000 0.263 28 M C 2.243 178.421 176.300 -0.203 0.000 1.065 28 M CA 1.668 56.865 55.300 -0.172 0.000 1.122 28 M CB -0.409 32.126 32.600 -0.108 0.000 1.365 28 M HN -0.004 nan 8.290 nan 0.000 0.411 29 R N -0.065 120.312 120.500 -0.206 0.000 2.115 29 R HA -0.027 4.313 4.340 -0.000 0.000 0.230 29 R C 1.966 178.097 176.300 -0.283 0.000 1.111 29 R CA 1.468 57.451 56.100 -0.195 0.000 0.976 29 R CB -0.862 29.368 30.300 -0.117 0.000 0.870 29 R HN 0.523 nan 8.270 nan 0.000 0.445 30 L N -0.676 120.278 121.223 -0.449 0.000 2.068 30 L HA 0.095 4.435 4.340 -0.000 0.000 0.204 30 L C 1.685 178.309 176.870 -0.410 0.000 1.076 30 L CA 1.523 56.085 54.840 -0.464 0.000 0.753 30 L CB -0.048 41.608 42.059 -0.673 0.000 0.910 30 L HN 0.195 nan 8.230 nan 0.000 0.439 31 L N -0.992 119.983 121.223 -0.413 0.000 2.416 31 L HA 0.095 4.435 4.340 -0.000 0.000 0.216 31 L C 0.462 177.075 176.870 -0.427 0.000 1.098 31 L CA -0.057 54.502 54.840 -0.469 0.000 0.840 31 L CB -0.302 41.501 42.059 -0.426 0.000 0.981 31 L HN 0.223 nan 8.230 nan 0.000 0.462 32 N N 1.984 120.482 118.700 -0.336 0.000 2.549 32 N HA -0.005 4.735 4.740 -0.000 0.000 0.267 32 N C -0.565 174.754 175.510 -0.317 0.000 1.182 32 N CA 0.351 53.227 53.050 -0.289 0.000 1.019 32 N CB 0.179 38.542 38.487 -0.207 0.000 1.380 32 N HN -0.063 nan 8.380 nan 0.000 0.505 33 K N 3.296 123.448 120.400 -0.414 0.000 2.762 33 K HA 0.294 4.614 4.320 -0.000 0.000 0.180 33 K C -2.666 173.726 176.600 -0.347 0.000 1.067 33 K CA -1.641 54.335 56.287 -0.519 0.000 0.973 33 K CB 1.261 33.113 32.500 -1.080 0.000 1.290 33 K HN 0.373 nan 8.250 nan 0.000 0.604 34 P HA 0.067 nan 4.420 nan 0.000 0.256 34 P C -0.031 177.261 177.300 -0.012 0.000 1.689 34 P CA -0.266 62.786 63.100 -0.080 0.000 1.124 34 P CB 0.378 32.071 31.700 -0.011 0.000 1.766 35 V N 0.762 120.673 119.914 -0.005 0.000 3.160 35 V HA 0.765 4.885 4.120 -0.000 0.000 0.310 35 V C -2.980 173.168 176.094 0.089 0.000 1.181 35 V CA -3.506 58.835 62.300 0.067 0.000 1.047 35 V CB 1.753 33.657 31.823 0.135 0.000 1.068 35 V HN -0.041 nan 8.190 nan 0.000 0.441 36 P HA 0.363 nan 4.420 nan 0.000 0.268 36 P C 0.898 178.311 177.300 0.189 0.000 1.204 36 P CA 1.840 65.020 63.100 0.133 0.000 0.768 36 P CB 0.821 32.588 31.700 0.112 0.000 0.842 37 G N 1.572 110.503 108.800 0.218 0.000 2.184 37 G HA2 -0.160 3.800 3.960 -0.000 0.000 0.264 37 G HA3 -0.160 3.800 3.960 -0.000 0.000 0.264 37 G C 0.567 175.522 174.900 0.092 0.000 0.975 37 G CA 0.029 45.335 45.100 0.344 0.000 0.642 37 G HN 0.882 nan 8.290 nan 0.000 0.536 38 G N -1.640 107.178 108.800 0.029 0.000 2.857 38 G HA2 0.762 4.721 3.960 -0.000 0.000 0.217 38 G HA3 0.762 4.721 3.960 -0.000 0.000 0.217 38 G C -0.806 174.001 174.900 -0.155 0.000 1.357 38 G CA 0.016 45.041 45.100 -0.126 0.000 1.033 38 G HN 1.025 nan 8.290 nan 0.000 0.571 39 V N -0.129 119.627 119.914 -0.262 0.000 2.638 39 V HA 0.705 4.825 4.120 -0.000 0.000 0.306 39 V C -0.171 175.750 176.094 -0.290 0.000 1.052 39 V CA -0.712 61.424 62.300 -0.273 0.000 0.885 39 V CB 1.410 33.005 31.823 -0.379 0.000 0.999 39 V HN 1.116 nan 8.190 nan 0.000 0.424 40 A N 3.986 126.614 122.820 -0.320 0.000 2.318 40 A HA 0.839 5.159 4.320 -0.000 0.000 0.317 40 A C -0.767 176.569 177.584 -0.414 0.000 1.159 40 A CA -0.557 51.253 52.037 -0.378 0.000 0.799 40 A CB 1.488 20.168 19.000 -0.534 0.000 1.194 40 A HN 0.707 nan 8.150 nan 0.000 0.479 41 V N 3.462 123.187 119.914 -0.316 0.000 2.364 41 V HA 0.372 4.492 4.120 -0.000 0.000 0.272 41 V C -0.260 175.692 176.094 -0.238 0.000 1.036 41 V CA -0.294 61.849 62.300 -0.261 0.000 0.880 41 V CB 1.054 32.754 31.823 -0.204 0.000 0.991 41 V HN 0.597 nan 8.190 nan 0.000 0.460 42 V N 3.849 123.618 119.914 -0.241 0.000 2.409 42 V HA 0.327 4.447 4.120 -0.000 0.000 0.291 42 V C -0.040 176.011 176.094 -0.071 0.000 1.020 42 V CA -0.781 61.410 62.300 -0.183 0.000 0.848 42 V CB 1.847 33.498 31.823 -0.287 0.000 0.990 42 V HN 0.855 nan 8.190 nan 0.000 0.430 43 D N 3.753 124.140 120.400 -0.022 0.000 2.434 43 D HA 0.071 4.711 4.640 -0.000 0.000 0.252 43 D C 0.854 177.194 176.300 0.068 0.000 1.185 43 D CA 0.334 54.350 54.000 0.026 0.000 0.886 43 D CB 1.182 41.998 40.800 0.026 0.000 1.148 43 D HN 0.491 nan 8.370 nan 0.000 0.483 44 L N 3.035 124.324 121.223 0.109 0.000 2.558 44 L HA 0.150 4.490 4.340 -0.000 0.000 0.225 44 L C 1.678 178.688 176.870 0.234 0.000 1.128 44 L CA 0.337 55.273 54.840 0.161 0.000 0.868 44 L CB -0.325 41.828 42.059 0.156 0.000 1.006 44 L HN 0.724 nan 8.230 nan 0.000 0.454 45 G N 1.122 110.017 108.800 0.158 0.000 2.273 45 G HA2 -0.226 3.734 3.960 -0.000 0.000 0.280 45 G HA3 -0.226 3.734 3.960 -0.000 0.000 0.280 45 G C -0.076 174.901 174.900 0.128 0.000 1.047 45 G CA 0.132 45.296 45.100 0.108 0.000 0.869 45 G HN 0.388 nan 8.290 nan 0.000 0.502 46 E N -0.811 119.513 120.200 0.207 0.000 2.314 46 E HA 0.420 4.770 4.350 -0.000 0.000 0.272 46 E C 0.754 177.599 176.600 0.408 0.000 0.884 46 E CA -0.117 56.448 56.400 0.275 0.000 0.753 46 E CB 1.469 31.327 29.700 0.264 0.000 1.213 46 E HN 0.647 nan 8.360 nan 0.000 0.432 47 E N 0.558 120.976 120.200 0.363 0.000 2.633 47 E HA 0.218 4.568 4.350 -0.000 0.000 0.222 47 E C 0.779 177.556 176.600 0.296 0.000 0.899 47 E CA -0.082 56.465 56.400 0.245 0.000 1.292 47 E CB 0.403 30.150 29.700 0.077 0.000 1.257 47 E HN 0.403 nan 8.360 nan 0.000 0.626 48 G N 1.999 111.005 108.800 0.343 0.000 3.229 48 G HA2 0.328 4.288 3.960 -0.000 0.000 0.165 48 G HA3 0.328 4.288 3.960 -0.000 0.000 0.165 48 G C -2.134 173.000 174.900 0.390 0.000 1.753 48 G CA -0.605 44.660 45.100 0.276 0.000 1.054 48 G HN 0.029 nan 8.290 nan 0.000 0.544 49 P HA 0.228 nan 4.420 nan 0.000 0.268 49 P C -2.475 174.754 177.300 -0.118 0.000 1.208 49 P CA -0.756 62.407 63.100 0.105 0.000 0.777 49 P CB 0.163 31.883 31.700 0.034 0.000 0.875 50 P HA 0.125 nan 4.420 nan 0.000 0.266 50 P C -2.194 174.693 177.300 -0.689 0.000 1.215 50 P CA -0.775 61.697 63.100 -1.046 0.000 0.763 50 P CB -0.752 30.540 31.700 -0.680 0.000 0.806 51 P HA 0.327 nan 4.420 nan 0.000 0.278 51 P C -0.390 176.730 177.300 -0.301 0.000 1.258 51 P CA -0.446 62.430 63.100 -0.374 0.000 0.811 51 P CB 1.402 32.938 31.700 -0.273 0.000 1.063 52 R N -0.047 120.348 120.500 -0.174 0.000 2.604 52 R HA 0.779 5.119 4.340 -0.000 0.000 0.287 52 R C -0.525 175.663 176.300 -0.187 0.000 0.970 52 R CA -0.741 55.252 56.100 -0.179 0.000 0.946 52 R CB 1.920 32.161 30.300 -0.099 0.000 1.127 52 R HN 0.604 nan 8.270 nan 0.000 0.473 53 A N 2.272 124.883 122.820 -0.348 0.000 2.498 53 A HA 0.799 5.119 4.320 -0.000 0.000 0.298 53 A C -1.498 175.779 177.584 -0.511 0.000 1.075 53 A CA -0.575 51.318 52.037 -0.240 0.000 0.714 53 A CB 1.141 20.059 19.000 -0.138 0.000 1.299 53 A HN 0.566 nan 8.150 nan 0.000 0.407 54 F N 0.394 120.322 119.950 -0.036 0.000 2.561 54 F HA 0.528 5.055 4.527 -0.000 0.000 0.313 54 F C -0.952 174.919 175.800 0.118 0.000 1.126 54 F CA -0.327 57.664 58.000 -0.015 0.000 0.918 54 F CB 2.250 41.216 39.000 -0.056 0.000 1.199 54 F HN 0.602 nan 8.300 nan 0.000 0.444 55 Y N 3.119 123.503 120.300 0.140 0.000 2.338 55 Y HA 0.350 4.900 4.550 -0.000 0.000 0.333 55 Y C 0.062 176.031 175.900 0.116 0.000 0.968 55 Y CA -1.327 56.857 58.100 0.140 0.000 1.123 55 Y CB 1.277 39.820 38.460 0.139 0.000 1.165 55 Y HN 0.767 nan 8.280 nan 0.000 0.452 56 Q N 4.374 123.994 119.800 -0.301 0.000 2.461 56 Q HA -0.254 4.086 4.340 -0.000 0.000 0.273 56 Q C 1.065 177.000 176.000 -0.108 0.000 1.163 56 Q CA 1.203 56.825 55.803 -0.302 0.000 0.929 56 Q CB -1.688 26.745 28.738 -0.509 0.000 1.334 56 Q HN 1.432 nan 8.270 nan 0.000 0.499 57 G N -0.983 107.812 108.800 -0.009 0.000 2.179 57 G HA2 -0.310 3.650 3.960 -0.000 0.000 0.260 57 G HA3 -0.310 3.650 3.960 -0.000 0.000 0.260 57 G C -0.024 174.953 174.900 0.128 0.000 0.977 57 G CA 0.477 45.584 45.100 0.012 0.000 0.641 57 G HN 0.170 nan 8.290 nan 0.000 0.533 58 K N 1.458 121.947 120.400 0.148 0.000 2.185 58 K HA 0.447 4.767 4.320 -0.000 0.000 0.269 58 K C -2.561 174.065 176.600 0.043 0.000 0.987 58 K CA -1.961 54.395 56.287 0.116 0.000 0.865 58 K CB 2.442 34.985 32.500 0.071 0.000 1.090 58 K HN 0.120 nan 8.250 nan 0.000 0.450 59 P HA 0.078 nan 4.420 nan 0.000 0.268 59 P C -0.365 176.574 177.300 -0.601 0.000 1.205 59 P CA -0.257 62.246 63.100 -0.994 0.000 0.771 59 P CB 0.734 31.395 31.700 -1.733 0.000 0.858 60 V N 4.091 123.741 119.914 -0.439 0.000 2.715 60 V HA 0.181 4.301 4.120 -0.000 0.000 0.310 60 V C 0.447 176.649 176.094 0.180 0.000 1.054 60 V CA -1.154 61.136 62.300 -0.018 0.000 0.928 60 V CB 1.882 33.668 31.823 -0.062 0.000 1.007 60 V HN 0.437 nan 8.190 nan 0.000 0.437 61 L N 5.700 127.047 121.223 0.206 0.000 2.584 61 L HA 0.269 4.609 4.340 -0.000 0.000 0.272 61 L C -0.382 176.522 176.870 0.056 0.000 1.195 61 L CA 0.977 55.889 54.840 0.121 0.000 0.920 61 L CB 0.465 42.533 42.059 0.014 0.000 1.173 61 L HN 0.430 nan 8.230 nan 0.000 0.489 62 V N 6.513 126.476 119.914 0.082 0.000 2.444 62 V HA 0.672 4.792 4.120 -0.000 0.000 0.294 62 V C -0.349 175.885 176.094 0.234 0.000 1.022 62 V CA -0.223 62.139 62.300 0.104 0.000 0.850 62 V CB 1.744 33.569 31.823 0.003 0.000 0.992 62 V HN 0.766 nan 8.190 nan 0.000 0.426 63 V N 2.453 122.551 119.914 0.307 0.000 3.078 63 V HA 0.680 4.800 4.120 -0.000 0.000 0.311 63 V C -0.408 175.812 176.094 0.209 0.000 1.138 63 V CA -1.283 61.200 62.300 0.304 0.000 1.007 63 V CB 2.167 34.051 31.823 0.102 0.000 1.045 63 V HN 0.756 nan 8.190 nan 0.000 0.432 64 R N 1.320 121.708 120.500 -0.188 0.000 2.438 64 R HA 0.285 4.624 4.340 -0.000 0.000 0.287 64 R C 0.054 176.231 176.300 -0.206 0.000 1.077 64 R CA -0.228 55.586 56.100 -0.476 0.000 1.034 64 R CB 0.904 30.761 30.300 -0.739 0.000 0.993 64 R HN 0.923 nan 8.270 nan 0.000 0.459 65 E N 3.314 123.413 120.200 -0.168 0.000 2.029 65 E HA -0.057 4.292 4.350 -0.000 0.000 0.276 65 E C -0.609 175.930 176.600 -0.101 0.000 1.163 65 E CA 0.132 56.471 56.400 -0.101 0.000 0.909 65 E CB 0.164 29.818 29.700 -0.076 0.000 1.046 65 E HN 0.503 nan 8.360 nan 0.000 0.406 66 E N 2.899 123.055 120.200 -0.073 0.000 2.328 66 E HA -0.307 4.043 4.350 -0.000 0.000 0.233 66 E C 0.666 177.211 176.600 -0.093 0.000 1.219 66 E CA 0.338 56.703 56.400 -0.059 0.000 0.717 66 E CB -1.522 28.159 29.700 -0.032 0.000 1.210 66 E HN 1.056 nan 8.360 nan 0.000 0.381 67 G N -0.918 107.795 108.800 -0.146 0.000 2.179 67 G HA2 -0.386 3.574 3.960 -0.000 0.000 0.260 67 G HA3 -0.386 3.574 3.960 -0.000 0.000 0.260 67 G C 0.652 175.413 174.900 -0.232 0.000 0.977 67 G CA 0.784 45.773 45.100 -0.185 0.000 0.641 67 G HN 0.367 nan 8.290 nan 0.000 0.533 68 R N 0.144 120.508 120.500 -0.226 0.000 1.799 68 R HA 0.448 4.788 4.340 -0.000 0.000 0.119 68 R C 1.328 177.448 176.300 -0.299 0.000 1.882 68 R CA -0.174 55.802 56.100 -0.207 0.000 1.770 68 R CB -0.093 30.134 30.300 -0.121 0.000 1.326 68 R HN 0.455 nan 8.270 nan 0.000 0.521 69 R N 0.793 121.179 120.500 -0.190 0.000 2.643 69 R HA 0.041 4.381 4.340 -0.000 0.000 0.270 69 R C -1.000 175.200 176.300 -0.167 0.000 1.061 69 R CA -0.159 55.858 56.100 -0.139 0.000 1.107 69 R CB 0.215 30.497 30.300 -0.031 0.000 0.999 69 R HN 0.319 nan 8.270 nan 0.000 0.460 70 W N 3.817 125.119 121.300 0.004 0.000 2.303 70 W HA 0.276 4.935 4.660 -0.000 0.000 0.318 70 W C 0.325 176.836 176.519 -0.013 0.000 1.362 70 W CA -0.593 56.753 57.345 0.000 0.000 1.234 70 W CB 0.421 29.890 29.460 0.015 0.000 1.248 70 W HN 0.532 nan 8.180 nan 0.000 0.546 71 I N 1.087 121.795 120.570 0.230 0.000 2.689 71 I HA 0.892 5.061 4.170 -0.000 0.000 0.299 71 I C -0.299 175.856 176.117 0.063 0.000 1.059 71 I CA -1.539 59.814 61.300 0.089 0.000 1.055 71 I CB 1.847 39.848 38.000 0.003 0.000 1.243 71 I HN 0.346 nan 8.210 nan 0.000 0.425 72 A N 4.479 127.284 122.820 -0.025 0.000 2.306 72 A HA 0.743 5.062 4.320 -0.000 0.000 0.314 72 A C -0.485 177.008 177.584 -0.152 0.000 1.164 72 A CA -0.584 51.405 52.037 -0.080 0.000 0.822 72 A CB 1.296 20.223 19.000 -0.121 0.000 1.130 72 A HN 0.590 nan 8.150 nan 0.000 0.496 73 V N 3.670 123.498 119.914 -0.144 0.000 2.304 73 V HA 0.327 4.447 4.120 -0.000 0.000 0.278 73 V C -0.471 175.513 176.094 -0.184 0.000 1.018 73 V CA -0.354 61.832 62.300 -0.190 0.000 0.814 73 V CB 1.000 32.712 31.823 -0.185 0.000 1.021 73 V HN 0.611 nan 8.190 nan 0.000 0.440 74 V N 3.805 123.561 119.914 -0.263 0.000 2.384 74 V HA 0.641 4.761 4.120 -0.000 0.000 0.287 74 V C 0.893 176.880 176.094 -0.178 0.000 1.020 74 V CA -0.501 61.641 62.300 -0.263 0.000 0.850 74 V CB 1.731 33.215 31.823 -0.566 0.000 0.987 74 V HN 0.837 nan 8.190 nan 0.000 0.436 75 G N 4.653 113.436 108.800 -0.028 0.000 2.370 75 G HA2 0.584 4.544 3.960 -0.000 0.000 0.272 75 G HA3 0.584 4.544 3.960 -0.000 0.000 0.272 75 G C -0.576 174.391 174.900 0.112 0.000 1.208 75 G CA -0.344 44.781 45.100 0.041 0.000 0.856 75 G HN 0.660 nan 8.290 nan 0.000 0.500 76 I N 4.327 124.955 120.570 0.097 0.000 2.328 76 I HA 0.230 4.400 4.170 -0.000 0.000 0.287 76 I C -2.063 174.168 176.117 0.189 0.000 1.012 76 I CA -2.115 59.303 61.300 0.196 0.000 1.195 76 I CB 2.336 40.420 38.000 0.139 0.000 1.350 76 I HN 0.258 nan 8.210 nan 0.000 0.464 77 P HA -0.038 nan 4.420 nan 0.000 0.267 77 P C 0.641 178.028 177.300 0.145 0.000 1.200 77 P CA -0.279 62.911 63.100 0.151 0.000 0.772 77 P CB 0.760 32.525 31.700 0.108 0.000 0.855 78 L N 3.259 124.567 121.223 0.141 0.000 2.191 78 L HA -0.169 4.171 4.340 -0.000 0.000 0.212 78 L C 1.904 178.814 176.870 0.067 0.000 1.103 78 L CA 2.132 57.042 54.840 0.117 0.000 0.769 78 L CB -1.104 40.987 42.059 0.053 0.000 0.908 78 L HN 0.390 nan 8.230 nan 0.000 0.438 79 S N -3.021 112.710 115.700 0.051 0.000 2.561 79 S HA 0.021 4.491 4.470 -0.000 0.000 0.225 79 S C 0.879 175.503 174.600 0.041 0.000 0.977 79 S CA 0.075 58.295 58.200 0.033 0.000 0.926 79 S CB -1.114 62.096 63.200 0.016 0.000 0.769 79 S HN 0.404 nan 8.310 nan 0.000 0.533 80 T N 3.474 118.069 114.554 0.068 0.000 2.853 80 T HA 0.231 4.581 4.350 -0.000 0.000 0.298 80 T C -0.073 174.661 174.700 0.058 0.000 0.978 80 T CA -0.054 62.091 62.100 0.075 0.000 1.152 80 T CB 0.386 69.334 68.868 0.132 0.000 0.914 80 T HN 0.186 nan 8.240 nan 0.000 0.539 81 K N 4.790 125.212 120.400 0.037 0.000 2.368 81 K HA 0.268 4.588 4.320 -0.000 0.000 0.282 81 K C -2.253 174.362 176.600 0.025 0.000 1.035 81 K CA -1.603 54.699 56.287 0.025 0.000 0.973 81 K CB 0.083 32.590 32.500 0.011 0.000 0.957 81 K HN 0.305 nan 8.250 nan 0.000 0.474 82 P HA 0.145 nan 4.420 nan 0.000 0.265 82 P C -0.184 177.116 177.300 -0.001 0.000 1.187 82 P CA 0.222 63.333 63.100 0.019 0.000 0.766 82 P CB 0.815 32.529 31.700 0.023 0.000 0.820 83 G N 2.177 110.967 108.800 -0.017 0.000 2.369 83 G HA2 0.191 4.150 3.960 -0.000 0.000 0.293 83 G HA3 0.191 4.150 3.960 -0.000 0.000 0.293 83 G C -3.413 171.438 174.900 -0.082 0.000 1.301 83 G CA -0.938 44.140 45.100 -0.037 0.000 0.913 83 G HN 0.264 nan 8.290 nan 0.000 0.540 84 P HA 0.374 nan 4.420 nan 0.000 0.271 84 P C -0.759 176.404 177.300 -0.228 0.000 1.218 84 P CA 0.048 63.058 63.100 -0.150 0.000 0.780 84 P CB 0.924 32.568 31.700 -0.093 0.000 0.901 85 Q N 1.346 120.878 119.800 -0.446 0.000 2.484 85 Q HA 0.499 4.839 4.340 -0.000 0.000 0.285 85 Q C -0.687 175.051 176.000 -0.438 0.000 1.097 85 Q CA -0.824 54.659 55.803 -0.534 0.000 0.802 85 Q CB 2.665 30.734 28.738 -1.115 0.000 1.444 85 Q HN 0.374 nan 8.270 nan 0.000 0.429 86 K N 0.845 121.184 120.400 -0.102 0.000 2.324 86 K HA 0.599 4.919 4.320 -0.000 0.000 0.253 86 K C -1.074 175.709 176.600 0.305 0.000 0.932 86 K CA -0.836 55.498 56.287 0.078 0.000 0.799 86 K CB 1.917 34.454 32.500 0.062 0.000 1.154 86 K HN 0.258 nan 8.250 nan 0.000 0.425 87 L N 2.318 123.730 121.223 0.315 0.000 2.333 87 L HA 0.283 4.623 4.340 -0.000 0.000 0.280 87 L C -0.816 176.154 176.870 0.168 0.000 1.004 87 L CA -0.143 54.878 54.840 0.303 0.000 0.820 87 L CB 1.504 43.712 42.059 0.249 0.000 1.247 87 L HN 0.548 nan 8.230 nan 0.000 0.416 88 E N 4.044 124.343 120.200 0.165 0.000 2.194 88 E HA 0.395 4.745 4.350 -0.000 0.000 0.284 88 E C -1.077 175.563 176.600 0.067 0.000 1.035 88 E CA -0.461 55.997 56.400 0.097 0.000 0.836 88 E CB 1.547 31.306 29.700 0.098 0.000 1.070 88 E HN 0.366 nan 8.360 nan 0.000 0.401 89 V N 4.414 124.261 119.914 -0.113 0.000 2.459 89 V HA 0.385 4.505 4.120 -0.000 0.000 0.295 89 V C 0.011 175.972 176.094 -0.221 0.000 1.029 89 V CA -0.823 61.329 62.300 -0.247 0.000 0.874 89 V CB 1.457 32.917 31.823 -0.605 0.000 0.985 89 V HN 0.606 nan 8.190 nan 0.000 0.438 90 R N 3.098 123.552 120.500 -0.077 0.000 2.393 90 R HA 0.842 5.182 4.340 -0.000 0.000 0.315 90 R C -0.644 175.641 176.300 -0.026 0.000 0.952 90 R CA -0.393 55.697 56.100 -0.016 0.000 0.842 90 R CB 2.125 32.473 30.300 0.080 0.000 1.163 90 R HN 0.834 nan 8.270 nan 0.000 0.450 91 A N 1.289 124.116 122.820 0.011 0.000 2.539 91 A HA 0.649 4.969 4.320 -0.000 0.000 0.296 91 A C 0.519 178.124 177.584 0.035 0.000 1.073 91 A CA -0.333 51.717 52.037 0.022 0.000 0.700 91 A CB 1.625 20.671 19.000 0.076 0.000 1.296 91 A HN 0.727 nan 8.150 nan 0.000 0.405 92 A N 0.614 123.446 122.820 0.020 0.000 1.917 92 A HA -0.103 4.216 4.320 -0.000 0.000 0.219 92 A C 1.943 179.547 177.584 0.033 0.000 1.182 92 A CA 2.843 54.894 52.037 0.023 0.000 0.633 92 A CB -1.358 17.653 19.000 0.018 0.000 0.819 92 A HN 1.762 nan 8.150 nan 0.000 0.448 93 T N -3.108 111.471 114.554 0.042 0.000 3.163 93 T HA 0.421 4.771 4.350 -0.000 0.000 0.260 93 T C 0.822 175.555 174.700 0.055 0.000 1.156 93 T CA 0.834 62.959 62.100 0.043 0.000 1.072 93 T CB -0.692 68.200 68.868 0.040 0.000 0.937 93 T HN 1.892 nan 8.240 nan 0.000 0.528 94 G N 0.729 109.574 108.800 0.074 0.000 2.535 94 G HA2 0.079 4.039 3.960 -0.000 0.000 0.662 94 G HA3 0.079 4.039 3.960 -0.000 0.000 0.662 94 G C -1.315 173.686 174.900 0.168 0.000 1.417 94 G CA -1.255 43.899 45.100 0.091 0.000 0.866 94 G HN 0.271 nan 8.290 nan 0.000 0.647 95 N N 0.645 119.416 118.700 0.119 0.000 2.513 95 N HA 0.707 5.447 4.740 -0.000 0.000 0.274 95 N C 0.281 175.901 175.510 0.183 0.000 1.189 95 N CA 0.372 53.478 53.050 0.093 0.000 0.975 95 N CB 0.969 39.468 38.487 0.021 0.000 1.157 95 N HN 0.970 nan 8.380 nan 0.000 0.465 96 H N -2.867 116.223 119.070 0.033 0.000 3.042 96 H HA 0.499 5.055 4.556 -0.000 0.000 0.346 96 H C -1.344 174.014 175.328 0.050 0.000 1.294 96 H CA -0.976 55.093 56.048 0.036 0.000 1.141 96 H CB 1.211 30.994 29.762 0.034 0.000 1.872 96 H HN 0.278 nan 8.280 nan 0.000 0.541 97 E N 0.867 121.146 120.200 0.130 0.000 2.191 97 E HA 0.278 4.628 4.350 -0.000 0.000 0.274 97 E C -0.745 175.941 176.600 0.143 0.000 0.948 97 E CA -1.156 55.298 56.400 0.090 0.000 0.802 97 E CB 1.787 31.533 29.700 0.076 0.000 1.137 97 E HN 0.433 nan 8.360 nan 0.000 0.397 98 E N 2.439 122.722 120.200 0.139 0.000 2.191 98 E HA 0.304 4.654 4.350 -0.000 0.000 0.263 98 E C -0.615 176.097 176.600 0.187 0.000 0.881 98 E CA -0.518 55.980 56.400 0.163 0.000 0.757 98 E CB 1.751 31.550 29.700 0.165 0.000 1.147 98 E HN 0.300 nan 8.360 nan 0.000 0.414 99 R N 2.107 122.693 120.500 0.143 0.000 2.459 99 R HA 0.582 4.922 4.340 -0.000 0.000 0.281 99 R C 0.044 176.464 176.300 0.200 0.000 1.050 99 R CA -0.351 55.813 56.100 0.107 0.000 1.055 99 R CB 0.693 31.009 30.300 0.027 0.000 1.045 99 R HN 0.451 nan 8.270 nan 0.000 0.495 100 F N -2.304 117.638 119.950 -0.013 0.000 2.692 100 F HA 0.640 5.166 4.527 -0.000 0.000 0.320 100 F C -1.034 174.749 175.800 -0.029 0.000 1.123 100 F CA -1.104 56.874 58.000 -0.036 0.000 0.961 100 F CB 1.532 40.486 39.000 -0.077 0.000 1.383 100 F HN 0.184 nan 8.300 nan 0.000 0.483 101 S N 0.743 116.496 115.700 0.088 0.000 2.513 101 S HA 0.698 5.168 4.470 -0.000 0.000 0.299 101 S C -1.215 173.420 174.600 0.057 0.000 1.087 101 S CA -0.738 57.448 58.200 -0.023 0.000 1.012 101 S CB 1.934 65.138 63.200 0.007 0.000 1.044 101 S HN 0.567 nan 8.310 nan 0.000 0.485 102 V N 2.869 122.780 119.914 -0.006 0.000 2.370 102 V HA 0.614 4.734 4.120 -0.000 0.000 0.283 102 V C 0.904 177.017 176.094 0.031 0.000 1.023 102 V CA -0.352 61.976 62.300 0.047 0.000 0.857 102 V CB 1.158 33.014 31.823 0.055 0.000 0.985 102 V HN 0.985 nan 8.190 nan 0.000 0.443 103 G N 3.464 112.289 108.800 0.041 0.000 2.557 103 G HA2 0.547 4.507 3.960 -0.000 0.000 0.292 103 G HA3 0.547 4.507 3.960 -0.000 0.000 0.292 103 G C 0.077 175.008 174.900 0.050 0.000 1.237 103 G CA -0.199 44.924 45.100 0.038 0.000 0.978 103 G HN 0.825 nan 8.290 nan 0.000 0.498 104 S N -1.148 114.581 115.700 0.049 0.000 2.616 104 S HA 0.698 5.168 4.470 -0.000 0.000 0.277 104 S C -0.221 174.422 174.600 0.072 0.000 1.234 104 S CA -0.603 57.630 58.200 0.054 0.000 1.028 104 S CB 2.174 65.396 63.200 0.038 0.000 0.988 104 S HN 0.710 nan 8.310 nan 0.000 0.522 125 E N 1.059 121.119 120.200 -0.234 0.000 2.419 125 E HA 0.017 4.367 4.350 -0.000 0.000 0.197 125 E C -0.549 175.994 176.600 -0.095 0.000 0.920 125 E CA 0.086 56.438 56.400 -0.080 0.000 1.085 125 E CB 0.481 30.177 29.700 -0.007 0.000 1.084 125 E HN 0.617 nan 8.360 nan 0.000 0.490 126 D N 0.967 121.298 120.400 -0.114 0.000 2.308 126 D HA 0.107 4.747 4.640 -0.000 0.000 0.242 126 D C 0.958 177.172 176.300 -0.144 0.000 1.059 126 D CA -0.370 53.571 54.000 -0.097 0.000 0.830 126 D CB 1.712 42.480 40.800 -0.053 0.000 1.161 126 D HN 0.203 nan 8.370 nan 0.000 0.494 127 L N 1.349 122.501 121.223 -0.118 0.000 2.376 127 L HA -0.046 4.294 4.340 -0.000 0.000 0.219 127 L C 2.470 179.301 176.870 -0.065 0.000 1.133 127 L CA 0.425 55.201 54.840 -0.107 0.000 0.816 127 L CB -0.344 41.676 42.059 -0.065 0.000 0.933 127 L HN 0.426 nan 8.230 nan 0.000 0.449 128 K N 1.000 121.368 120.400 -0.052 0.000 2.057 128 K HA -0.216 4.104 4.320 -0.000 0.000 0.207 128 K C 2.354 178.938 176.600 -0.027 0.000 1.049 128 K CA 1.218 57.486 56.287 -0.032 0.000 0.931 128 K CB 0.008 32.493 32.500 -0.025 0.000 0.714 128 K HN 0.194 nan 8.250 nan 0.000 0.440 129 R N 0.880 121.359 120.500 -0.036 0.000 2.080 129 R HA -0.138 4.202 4.340 -0.000 0.000 0.236 129 R C 2.285 178.577 176.300 -0.014 0.000 1.137 129 R CA 1.763 57.854 56.100 -0.015 0.000 0.943 129 R CB -0.416 29.877 30.300 -0.012 0.000 0.846 129 R HN 0.210 nan 8.270 nan 0.000 0.431 130 I N 1.011 121.550 120.570 -0.052 0.000 2.208 130 I HA -0.280 3.890 4.170 -0.000 0.000 0.245 130 I C 2.293 178.418 176.117 0.015 0.000 1.097 130 I CA 1.626 62.922 61.300 -0.007 0.000 1.363 130 I CB -0.273 37.713 38.000 -0.023 0.000 1.051 130 I HN 0.353 nan 8.210 nan 0.000 0.413 131 E N 0.260 120.457 120.200 -0.004 0.000 2.058 131 E HA -0.271 4.079 4.350 -0.000 0.000 0.194 131 E C 2.364 178.952 176.600 -0.019 0.000 0.997 131 E CA 1.153 57.549 56.400 -0.007 0.000 0.801 131 E CB -0.120 29.574 29.700 -0.010 0.000 0.746 131 E HN 0.317 nan 8.360 nan 0.000 0.450 132 R N 0.780 121.268 120.500 -0.019 0.000 2.081 132 R HA -0.164 4.176 4.340 -0.000 0.000 0.235 132 R C 2.023 178.289 176.300 -0.057 0.000 1.131 132 R CA 1.502 57.589 56.100 -0.023 0.000 0.960 132 R CB 0.010 30.309 30.300 -0.002 0.000 0.856 132 R HN 0.226 nan 8.270 nan 0.000 0.436 133 E N 0.341 120.491 120.200 -0.082 0.000 2.077 133 E HA -0.218 4.132 4.350 -0.000 0.000 0.193 133 E C 1.966 178.366 176.600 -0.333 0.000 0.989 133 E CA 1.034 57.267 56.400 -0.278 0.000 0.800 133 E CB -0.141 29.401 29.700 -0.262 0.000 0.746 133 E HN 0.162 nan 8.360 nan 0.000 0.452 134 L N 1.114 122.251 121.223 -0.143 0.000 2.046 134 L HA -0.125 4.215 4.340 -0.000 0.000 0.208 134 L C 2.227 179.053 176.870 -0.073 0.000 1.077 134 L CA 2.023 56.815 54.840 -0.079 0.000 0.747 134 L CB -0.572 41.480 42.059 -0.011 0.000 0.896 134 L HN 0.031 nan 8.230 nan 0.000 0.432 135 A N -0.837 121.943 122.820 -0.067 0.000 1.933 135 A HA -0.218 4.102 4.320 -0.000 0.000 0.218 135 A C 2.172 179.707 177.584 -0.081 0.000 1.175 135 A CA 1.796 53.802 52.037 -0.052 0.000 0.628 135 A CB -0.621 18.357 19.000 -0.036 0.000 0.814 135 A HN 0.623 nan 8.150 nan 0.000 0.444 136 E N -0.512 119.615 120.200 -0.122 0.000 2.051 136 E HA -0.224 4.126 4.350 -0.000 0.000 0.192 136 E C 2.317 178.762 176.600 -0.258 0.000 0.991 136 E CA 1.433 57.741 56.400 -0.153 0.000 0.799 136 E CB -0.180 29.453 29.700 -0.112 0.000 0.748 136 E HN 0.734 nan 8.360 nan 0.000 0.449 137 Q N -0.112 119.523 119.800 -0.275 0.000 2.119 137 Q HA -0.100 4.240 4.340 -0.000 0.000 0.201 137 Q C 2.229 178.133 176.000 -0.160 0.000 0.972 137 Q CA 1.541 57.153 55.803 -0.318 0.000 0.847 137 Q CB 0.031 28.736 28.738 -0.054 0.000 0.903 137 Q HN 0.206 nan 8.270 nan 0.000 0.433 138 T N 0.928 115.479 114.554 -0.006 0.000 2.708 138 T HA -0.183 4.167 4.350 -0.000 0.000 0.266 138 T C 1.919 176.655 174.700 0.059 0.000 1.037 138 T CA 1.296 63.459 62.100 0.106 0.000 1.146 138 T CB -0.329 68.579 68.868 0.067 0.000 0.865 138 T HN 0.400 nan 8.240 nan 0.000 0.435 139 A N 1.450 124.251 122.820 -0.033 0.000 1.908 139 A HA 0.104 4.424 4.320 -0.000 0.000 0.218 139 A C 2.643 180.183 177.584 -0.072 0.000 1.181 139 A CA 1.935 53.949 52.037 -0.039 0.000 0.627 139 A CB -1.120 17.843 19.000 -0.062 0.000 0.818 139 A HN 0.516 nan 8.150 nan 0.000 0.445 140 A N -1.335 121.342 122.820 -0.238 0.000 1.877 140 A HA -0.086 4.234 4.320 -0.000 0.000 0.216 140 A C 2.042 179.571 177.584 -0.092 0.000 1.186 140 A CA 1.589 53.417 52.037 -0.347 0.000 0.620 140 A CB -0.845 17.564 19.000 -0.985 0.000 0.822 140 A HN 0.557 nan 8.150 nan 0.000 0.443 141 Y N -0.200 120.147 120.300 0.080 0.000 2.333 141 Y HA -0.100 4.450 4.550 -0.000 0.000 0.290 141 Y C 2.394 178.372 175.900 0.129 0.000 1.144 141 Y CA 1.362 59.565 58.100 0.172 0.000 1.228 141 Y CB -0.280 38.295 38.460 0.192 0.000 0.985 141 Y HN 0.265 nan 8.280 nan 0.000 0.542 142 R N -0.090 120.551 120.500 0.235 0.000 2.310 142 R HA 0.051 4.390 4.340 -0.000 0.000 0.202 142 R C 0.778 177.183 176.300 0.175 0.000 0.933 142 R CA -0.186 56.025 56.100 0.184 0.000 1.054 142 R CB 0.113 30.490 30.300 0.128 0.000 0.985 142 R HN 0.028 nan 8.270 nan 0.000 0.489 143 R N 1.038 121.627 120.500 0.147 0.000 2.522 143 R HA -0.050 4.290 4.340 -0.000 0.000 0.284 143 R C -1.102 175.328 176.300 0.217 0.000 1.032 143 R CA 0.609 56.791 56.100 0.136 0.000 1.049 143 R CB 0.245 30.583 30.300 0.063 0.000 0.956 143 R HN -0.038 nan 8.270 nan 0.000 0.422 144 F N 4.525 124.504 119.950 0.049 0.000 2.564 144 F HA 0.188 4.715 4.527 -0.000 0.000 0.368 144 F C -0.347 175.473 175.800 0.034 0.000 1.127 144 F CA -0.457 57.569 58.000 0.044 0.000 1.170 144 F CB 0.726 39.745 39.000 0.031 0.000 1.397 144 F HN 0.515 nan 8.300 nan 0.000 0.493 145 S N 4.080 119.666 115.700 -0.191 0.000 2.617 145 S HA 0.440 4.910 4.470 -0.000 0.000 0.269 145 S C -1.852 172.588 174.600 -0.268 0.000 1.292 145 S CA -1.077 57.039 58.200 -0.141 0.000 1.010 145 S CB 1.295 64.446 63.200 -0.082 0.000 0.944 145 S HN 0.448 nan 8.310 nan 0.000 0.536 146 P HA 0.135 nan 4.420 nan 0.000 0.229 146 P C 0.825 178.069 177.300 -0.093 0.000 1.160 146 P CA 0.470 63.508 63.100 -0.103 0.000 0.777 146 P CB -0.531 31.160 31.700 -0.015 0.000 0.814 147 G N 0.671 109.426 108.800 -0.075 0.000 2.527 147 G HA2 0.376 4.336 3.960 -0.000 0.000 0.248 147 G HA3 0.376 4.336 3.960 -0.000 0.000 0.248 147 G C -0.421 174.474 174.900 -0.009 0.000 1.231 147 G CA -0.495 44.592 45.100 -0.022 0.000 0.838 147 G HN 0.076 nan 8.290 nan 0.000 0.570 148 L N 2.185 123.430 121.223 0.037 0.000 2.305 148 L HA 0.250 4.590 4.340 -0.000 0.000 0.281 148 L C -1.762 175.165 176.870 0.094 0.000 1.085 148 L CA -1.555 53.326 54.840 0.068 0.000 0.813 148 L CB 1.262 43.372 42.059 0.085 0.000 1.157 148 L HN 0.314 nan 8.230 nan 0.000 0.436 149 P HA -0.035 nan 4.420 nan 0.000 0.265 149 P C 0.589 177.972 177.300 0.139 0.000 1.187 149 P CA 0.004 63.227 63.100 0.204 0.000 0.766 149 P CB 0.764 32.672 31.700 0.346 0.000 0.820 150 S N 2.017 117.788 115.700 0.118 0.000 2.382 150 S HA -0.098 4.372 4.470 -0.000 0.000 0.228 150 S C 0.670 175.320 174.600 0.082 0.000 1.027 150 S CA 0.723 58.971 58.200 0.081 0.000 0.991 150 S CB -0.622 62.614 63.200 0.061 0.000 0.823 150 S HN 0.667 nan 8.310 nan 0.000 0.469 151 N N -0.042 118.721 118.700 0.106 0.000 2.367 151 N HA 0.302 5.042 4.740 -0.000 0.000 0.278 151 N C -0.180 175.450 175.510 0.199 0.000 1.117 151 N CA -0.685 52.438 53.050 0.122 0.000 0.867 151 N CB 1.407 39.951 38.487 0.096 0.000 1.649 151 N HN 0.203 nan 8.380 nan 0.000 0.479 152 L N -0.284 121.049 121.223 0.184 0.000 2.298 152 L HA 0.296 4.636 4.340 -0.000 0.000 0.209 152 L C 1.229 178.281 176.870 0.303 0.000 1.084 152 L CA 0.424 55.394 54.840 0.216 0.000 0.816 152 L CB 0.059 42.148 42.059 0.050 0.000 0.967 152 L HN 0.499 nan 8.230 nan 0.000 0.460 153 M N 1.946 121.679 119.600 0.221 0.000 2.194 153 M HA 0.264 4.744 4.480 -0.000 0.000 0.347 153 M C -0.891 175.558 176.300 0.248 0.000 1.439 153 M CA 0.007 55.450 55.300 0.239 0.000 1.131 153 M CB 0.535 33.267 32.600 0.220 0.000 1.733 153 M HN 0.024 nan 8.290 nan 0.000 0.467 154 L N 4.118 125.530 121.223 0.315 0.000 2.343 154 L HA 0.413 4.752 4.340 -0.000 0.000 0.275 154 L C -0.141 176.852 176.870 0.205 0.000 1.056 154 L CA -1.072 53.919 54.840 0.253 0.000 0.804 154 L CB 1.215 43.497 42.059 0.371 0.000 1.203 154 L HN 0.600 nan 8.230 nan 0.000 0.440 155 D N 1.729 122.181 120.400 0.086 0.000 2.341 155 D HA 0.137 4.777 4.640 -0.000 0.000 0.245 155 D C -0.058 176.220 176.300 -0.038 0.000 1.106 155 D CA -0.222 53.795 54.000 0.027 0.000 0.905 155 D CB 0.872 41.646 40.800 -0.042 0.000 1.202 155 D HN 0.277 nan 8.370 nan 0.000 0.426 156 K N 2.416 122.800 120.400 -0.027 0.000 2.484 156 K HA 0.020 4.340 4.320 -0.000 0.000 0.280 156 K C -1.392 174.963 176.600 -0.408 0.000 1.013 156 K CA -0.786 55.402 56.287 -0.165 0.000 1.029 156 K CB 0.642 33.101 32.500 -0.068 0.000 0.902 156 K HN 0.255 nan 8.250 nan 0.000 0.481 157 P HA -0.077 nan 4.420 nan 0.000 0.229 157 P C -0.091 176.873 177.300 -0.561 0.000 1.160 157 P CA 0.682 63.386 63.100 -0.660 0.000 0.777 157 P CB 0.124 31.342 31.700 -0.803 0.000 0.814 158 V N -3.422 116.109 119.914 -0.638 0.000 2.925 158 V HA 0.530 4.650 4.120 -0.000 0.000 0.311 158 V C -0.812 175.086 176.094 -0.327 0.000 1.104 158 V CA -1.283 60.754 62.300 -0.439 0.000 0.954 158 V CB 1.965 33.553 31.823 -0.391 0.000 1.022 158 V HN -0.322 nan 8.190 nan 0.000 0.427 159 D N 2.272 122.567 120.400 -0.175 0.000 2.517 159 D HA 0.623 5.263 4.640 -0.000 0.000 0.220 159 D C 0.238 176.522 176.300 -0.026 0.000 1.158 159 D CA 1.177 55.127 54.000 -0.084 0.000 0.992 159 D CB 0.128 40.893 40.800 -0.059 0.000 1.058 159 D HN 1.231 nan 8.370 nan 0.000 0.516 160 G N 2.170 110.984 108.800 0.024 0.000 2.576 160 G HA2 0.457 4.417 3.960 -0.000 0.000 0.290 160 G HA3 0.457 4.417 3.960 -0.000 0.000 0.290 160 G C -3.093 171.954 174.900 0.246 0.000 1.442 160 G CA -1.158 44.010 45.100 0.114 0.000 0.792 160 G HN 0.088 nan 8.290 nan 0.000 0.491 161 P HA 0.426 nan 4.420 nan 0.000 0.271 161 P C -0.295 177.158 177.300 0.255 0.000 1.218 161 P CA -0.480 62.744 63.100 0.207 0.000 0.780 161 P CB 0.651 32.425 31.700 0.123 0.000 0.901 162 L N 1.134 122.441 121.223 0.139 0.000 2.439 162 L HA 0.257 4.597 4.340 -0.000 0.000 0.269 162 L C 1.503 178.344 176.870 -0.048 0.000 1.179 162 L CA 0.844 55.620 54.840 -0.105 0.000 0.828 162 L CB -0.133 41.842 42.059 -0.141 0.000 1.106 162 L HN 0.422 nan 8.230 nan 0.000 0.467 163 S N 0.246 115.892 115.700 -0.089 0.000 3.769 163 S HA 0.338 4.808 4.470 -0.000 0.000 0.183 163 S C 0.332 174.911 174.600 -0.035 0.000 0.903 163 S CA -0.227 57.961 58.200 -0.019 0.000 1.413 163 S CB 0.398 63.618 63.200 0.034 0.000 0.753 163 S HN 0.611 nan 8.310 nan 0.000 0.773 164 S N 3.648 119.332 115.700 -0.026 0.000 2.531 164 S HA 0.426 4.896 4.470 -0.000 0.000 0.279 164 S C -2.513 172.131 174.600 0.072 0.000 1.305 164 S CA -0.730 57.437 58.200 -0.056 0.000 1.058 164 S CB 0.951 63.989 63.200 -0.271 0.000 0.899 164 S HN 0.399 nan 8.310 nan 0.000 0.493 165 P HA 0.212 nan 4.420 nan 0.000 0.272 165 P C 0.420 177.974 177.300 0.422 0.000 1.240 165 P CA -0.581 62.638 63.100 0.199 0.000 0.791 165 P CB 0.250 32.015 31.700 0.108 0.000 0.978 180 H N 1.580 120.579 119.070 -0.119 0.000 3.086 180 H HA 0.213 4.768 4.556 -0.000 0.000 0.265 180 H C 0.792 176.027 175.328 -0.155 0.000 1.092 180 H CA 0.829 56.848 56.048 -0.049 0.000 1.487 180 H CB 0.782 30.545 29.762 0.002 0.000 1.514 180 H HN 0.426 nan 8.280 nan 0.000 0.497 181 S N 2.418 117.980 115.700 -0.230 0.000 2.631 181 S HA 0.204 4.674 4.470 -0.000 0.000 0.217 181 S C 0.914 175.570 174.600 0.092 0.000 0.958 181 S CA 0.018 58.124 58.200 -0.156 0.000 0.920 181 S CB 0.689 63.872 63.200 -0.028 0.000 0.776 181 S HN 0.673 nan 8.310 nan 0.000 0.517 182 G N 0.337 109.077 108.800 -0.101 0.000 2.815 182 G HA2 0.597 4.557 3.960 -0.000 0.000 0.305 182 G HA3 0.597 4.557 3.960 -0.000 0.000 0.305 182 G C -1.995 172.776 174.900 -0.214 0.000 1.277 182 G CA -0.809 44.180 45.100 -0.185 0.000 0.795 182 G HN 0.338 nan 8.290 nan 0.000 0.528 183 L N 0.573 121.640 121.223 -0.261 0.000 2.341 183 L HA 0.716 5.055 4.340 -0.000 0.000 0.278 183 L C -1.334 175.542 176.870 0.009 0.000 1.005 183 L CA -0.728 54.082 54.840 -0.050 0.000 0.818 183 L CB 1.817 43.818 42.059 -0.097 0.000 1.259 183 L HN 0.354 nan 8.230 nan 0.000 0.418 184 D N 3.464 123.926 120.400 0.102 0.000 2.229 184 D HA 0.494 5.134 4.640 -0.000 0.000 0.249 184 D C -1.184 175.028 176.300 -0.147 0.000 1.027 184 D CA 0.523 54.633 54.000 0.183 0.000 0.923 184 D CB 1.140 42.116 40.800 0.294 0.000 1.174 184 D HN 0.292 nan 8.370 nan 0.000 0.443 185 F N 0.115 120.214 119.950 0.247 0.000 2.540 185 F HA 0.495 5.022 4.527 -0.000 0.000 0.317 185 F C 0.344 176.233 175.800 0.150 0.000 1.104 185 F CA -1.269 56.840 58.000 0.181 0.000 0.913 185 F CB 1.700 40.798 39.000 0.163 0.000 1.170 185 F HN 0.257 nan 8.300 nan 0.000 0.450 186 A N 3.536 126.516 122.820 0.268 0.000 2.805 186 A HA 0.589 4.909 4.320 -0.000 0.000 0.301 186 A C -0.625 177.059 177.584 0.167 0.000 1.557 186 A CA -0.291 51.852 52.037 0.177 0.000 1.254 186 A CB -0.856 18.213 19.000 0.115 0.000 1.114 186 A HN 0.708 nan 8.150 nan 0.000 0.553 187 V N 0.195 120.207 119.914 0.163 0.000 2.925 187 V HA 0.788 4.908 4.120 -0.000 0.000 0.311 187 V C -2.703 173.444 176.094 0.088 0.000 1.104 187 V CA -2.192 60.174 62.300 0.109 0.000 0.954 187 V CB 1.775 33.652 31.823 0.089 0.000 1.022 187 V HN 0.560 nan 8.190 nan 0.000 0.427 188 P HA 0.414 nan 4.420 nan 0.000 0.274 188 P C -0.113 177.213 177.300 0.044 0.000 1.256 188 P CA -0.086 63.042 63.100 0.048 0.000 0.795 188 P CB 0.877 32.596 31.700 0.031 0.000 1.038 189 A N 0.104 122.948 122.820 0.041 0.000 2.511 189 A HA 0.425 4.745 4.320 -0.000 0.000 0.242 189 A C 1.391 178.985 177.584 0.016 0.000 1.069 189 A CA 0.768 52.825 52.037 0.034 0.000 0.763 189 A CB -1.392 17.628 19.000 0.033 0.000 1.001 189 A HN 0.933 nan 8.150 nan 0.000 0.498 190 G N 1.686 110.490 108.800 0.007 0.000 2.194 190 G HA2 -0.207 3.753 3.960 -0.000 0.000 0.236 190 G HA3 -0.207 3.753 3.960 -0.000 0.000 0.236 190 G C 0.466 175.352 174.900 -0.022 0.000 0.987 190 G CA 0.346 45.441 45.100 -0.009 0.000 0.635 190 G HN 1.229 nan 8.290 nan 0.000 0.520 191 T N 3.880 118.422 114.554 -0.020 0.000 2.867 191 T HA 0.434 4.783 4.350 -0.000 0.000 0.297 191 T C -2.085 172.571 174.700 -0.074 0.000 0.989 191 T CA 0.035 62.111 62.100 -0.041 0.000 1.159 191 T CB 1.340 70.190 68.868 -0.030 0.000 0.928 191 T HN 0.177 nan 8.240 nan 0.000 0.538 192 P HA 0.279 nan 4.420 nan 0.000 0.271 192 P C -0.483 176.703 177.300 -0.190 0.000 1.216 192 P CA -0.244 62.780 63.100 -0.126 0.000 0.771 192 P CB 0.367 32.000 31.700 -0.111 0.000 0.864 193 I N 3.483 123.904 120.570 -0.248 0.000 2.339 193 I HA 0.290 4.460 4.170 -0.000 0.000 0.290 193 I C 0.569 176.433 176.117 -0.422 0.000 0.994 193 I CA -0.549 60.511 61.300 -0.399 0.000 1.191 193 I CB 1.034 38.721 38.000 -0.523 0.000 1.343 193 I HN 0.119 nan 8.210 nan 0.000 0.458 194 K N 4.669 124.812 120.400 -0.428 0.000 2.164 194 K HA 0.666 4.986 4.320 -0.000 0.000 0.258 194 K C -0.249 176.135 176.600 -0.360 0.000 0.951 194 K CA -0.711 55.378 56.287 -0.330 0.000 0.844 194 K CB 1.903 34.261 32.500 -0.237 0.000 1.099 194 K HN 0.675 nan 8.250 nan 0.000 0.435 195 A N 3.901 126.583 122.820 -0.229 0.000 2.545 195 A HA 0.121 4.441 4.320 -0.000 0.000 0.253 195 A C -1.776 175.746 177.584 -0.103 0.000 1.074 195 A CA -0.877 51.094 52.037 -0.109 0.000 0.760 195 A CB -0.231 18.757 19.000 -0.020 0.000 1.005 195 A HN 0.511 nan 8.150 nan 0.000 0.506 196 P HA 0.044 nan 4.420 nan 0.000 0.221 196 P C 0.369 177.591 177.300 -0.129 0.000 1.150 196 P CA 1.902 64.924 63.100 -0.131 0.000 0.800 196 P CB 0.281 31.925 31.700 -0.093 0.000 0.787 197 A N -1.797 120.908 122.820 -0.191 0.000 2.593 197 A HA 0.727 5.047 4.320 -0.000 0.000 0.290 197 A C -0.926 176.671 177.584 0.022 0.000 1.126 197 A CA -0.446 51.486 52.037 -0.175 0.000 0.695 197 A CB 0.580 19.319 19.000 -0.434 0.000 1.290 197 A HN 0.053 nan 8.150 nan 0.000 0.414 198 A N -0.731 122.127 122.820 0.064 0.000 2.406 198 A HA 0.698 5.017 4.320 -0.000 0.000 0.243 198 A C 0.710 178.418 177.584 0.207 0.000 1.082 198 A CA 0.717 52.817 52.037 0.106 0.000 0.786 198 A CB -0.003 19.035 19.000 0.065 0.000 1.029 198 A HN 2.641 nan 8.150 nan 0.000 0.495 199 G N -0.162 108.706 108.800 0.113 0.000 2.328 199 G HA2 0.453 4.413 3.960 -0.000 0.000 0.295 199 G HA3 0.453 4.413 3.960 -0.000 0.000 0.295 199 G C -1.316 173.584 174.900 -0.000 0.000 1.413 199 G CA -0.574 44.556 45.100 0.050 0.000 0.817 199 G HN 0.808 nan 8.290 nan 0.000 0.546 200 K N 0.288 120.671 120.400 -0.029 0.000 2.206 200 K HA 0.603 4.923 4.320 -0.000 0.000 0.264 200 K C -0.165 176.421 176.600 -0.024 0.000 0.967 200 K CA -0.633 55.642 56.287 -0.020 0.000 0.844 200 K CB 1.766 34.256 32.500 -0.016 0.000 1.099 200 K HN 0.288 nan 8.250 nan 0.000 0.441 201 V N 7.199 127.109 119.914 -0.007 0.000 2.425 201 V HA 0.003 4.123 4.120 -0.000 0.000 0.276 201 V C 1.122 177.220 176.094 0.007 0.000 1.017 201 V CA 0.273 62.580 62.300 0.011 0.000 1.062 201 V CB -0.224 31.607 31.823 0.013 0.000 0.997 201 V HN 0.758 nan 8.190 nan 0.000 0.476 202 I N 2.547 123.126 120.570 0.014 0.000 4.057 202 I HA 0.504 4.674 4.170 -0.000 0.000 0.334 202 I C 0.001 176.083 176.117 -0.059 0.000 1.308 202 I CA 0.415 61.702 61.300 -0.022 0.000 1.125 202 I CB 0.692 38.672 38.000 -0.034 0.000 1.034 202 I HN 0.458 nan 8.210 nan 0.000 0.401 203 L N 1.521 122.737 121.223 -0.013 0.000 2.611 203 L HA 0.619 4.959 4.340 -0.000 0.000 0.260 203 L C -1.760 175.158 176.870 0.079 0.000 0.924 203 L CA -0.404 54.407 54.840 -0.048 0.000 0.901 203 L CB 2.369 44.215 42.059 -0.354 0.000 1.369 203 L HN 0.073 nan 8.230 nan 0.000 0.415 204 I N 3.676 124.263 120.570 0.027 0.000 2.499 204 I HA 0.804 4.974 4.170 -0.000 0.000 0.288 204 I C 0.089 176.144 176.117 -0.102 0.000 1.048 204 I CA -0.399 60.899 61.300 -0.003 0.000 1.062 204 I CB 2.143 40.132 38.000 -0.019 0.000 1.238 204 I HN 0.744 nan 8.210 nan 0.000 0.426 205 G N 2.870 111.488 108.800 -0.304 0.000 2.694 205 G HA2 0.486 4.446 3.960 -0.000 0.000 0.290 205 G HA3 0.486 4.446 3.960 -0.000 0.000 0.290 205 G C -2.097 172.357 174.900 -0.745 0.000 1.386 205 G CA -0.238 44.410 45.100 -0.754 0.000 0.872 205 G HN 0.455 nan 8.290 nan 0.000 0.475 206 D N -0.221 119.809 120.400 -0.617 0.000 2.408 206 D HA 0.451 5.091 4.640 -0.000 0.000 0.261 206 D C -1.125 175.078 176.300 -0.162 0.000 1.190 206 D CA -0.369 53.442 54.000 -0.315 0.000 0.910 206 D CB 0.327 41.047 40.800 -0.134 0.000 1.097 206 D HN 0.119 nan 8.370 nan 0.000 0.522 207 Y N 1.810 122.143 120.300 0.055 0.000 2.453 207 Y HA 0.255 4.804 4.550 -0.000 0.000 0.326 207 Y C 1.236 177.182 175.900 0.076 0.000 1.186 207 Y CA -1.358 56.795 58.100 0.089 0.000 1.200 207 Y CB 0.598 39.131 38.460 0.122 0.000 1.247 207 Y HN 0.261 nan 8.280 nan 0.000 0.482 208 F N 0.571 120.585 119.950 0.108 0.000 2.095 208 F HA -0.250 4.277 4.527 -0.000 0.000 0.298 208 F C 1.328 177.017 175.800 -0.185 0.000 1.104 208 F CA 1.903 59.817 58.000 -0.144 0.000 1.232 208 F CB -0.178 38.596 39.000 -0.377 0.000 0.987 208 F HN 0.432 nan 8.300 nan 0.000 0.475 209 F N -0.096 120.026 119.950 0.286 0.000 2.188 209 F HA 0.017 4.544 4.527 -0.000 0.000 0.289 209 F C 2.148 178.043 175.800 0.157 0.000 1.082 209 F CA 0.858 58.972 58.000 0.191 0.000 1.282 209 F CB -1.018 38.124 39.000 0.237 0.000 1.060 209 F HN -0.140 nan 8.300 nan 0.000 0.493 210 N N -0.067 118.820 118.700 0.312 0.000 2.463 210 N HA 0.143 4.883 4.740 -0.000 0.000 0.181 210 N C 1.329 176.767 175.510 -0.120 0.000 1.078 210 N CA 0.936 53.985 53.050 -0.003 0.000 0.902 210 N CB -0.224 38.333 38.487 0.115 0.000 0.970 210 N HN 0.340 nan 8.380 nan 0.000 0.451 211 G N 1.210 110.053 108.800 0.072 0.000 2.564 211 G HA2 -0.341 3.619 3.960 -0.000 0.000 0.273 211 G HA3 -0.341 3.619 3.960 -0.000 0.000 0.273 211 G C -0.530 174.339 174.900 -0.052 0.000 1.242 211 G CA -0.285 44.834 45.100 0.032 0.000 0.951 211 G HN 0.311 nan 8.290 nan 0.000 0.564 212 K N 1.308 121.681 120.400 -0.045 0.000 2.402 212 K HA 0.418 4.738 4.320 -0.000 0.000 0.285 212 K C -0.289 176.275 176.600 -0.060 0.000 1.054 212 K CA 0.659 56.898 56.287 -0.081 0.000 1.001 212 K CB 0.401 32.877 32.500 -0.040 0.000 0.946 212 K HN 0.476 nan 8.250 nan 0.000 0.473 213 T N 1.642 116.139 114.554 -0.095 0.000 2.861 213 T HA 0.316 4.666 4.350 -0.000 0.000 0.287 213 T C -1.232 173.522 174.700 0.090 0.000 1.003 213 T CA -0.701 61.414 62.100 0.024 0.000 0.977 213 T CB 1.928 70.888 68.868 0.153 0.000 0.996 213 T HN 0.301 nan 8.240 nan 0.000 0.448 214 V N 4.156 124.158 119.914 0.148 0.000 2.638 214 V HA 0.716 4.836 4.120 -0.000 0.000 0.306 214 V C -1.778 174.441 176.094 0.210 0.000 1.052 214 V CA -0.903 61.516 62.300 0.198 0.000 0.885 214 V CB 1.192 33.091 31.823 0.128 0.000 0.999 214 V HN 0.880 nan 8.190 nan 0.000 0.424 215 F N 5.197 125.161 119.950 0.023 0.000 2.458 215 F HA 0.671 5.198 4.527 -0.000 0.000 0.336 215 F C 0.013 175.787 175.800 -0.044 0.000 1.114 215 F CA -0.870 57.111 58.000 -0.031 0.000 0.987 215 F CB 2.218 41.148 39.000 -0.116 0.000 1.130 215 F HN 0.253 nan 8.300 nan 0.000 0.458 216 V N 2.359 122.304 119.914 0.051 0.000 2.378 216 V HA 0.170 4.290 4.120 -0.000 0.000 0.288 216 V C -0.741 175.144 176.094 -0.350 0.000 1.016 216 V CA -0.768 61.467 62.300 -0.109 0.000 0.840 216 V CB 1.551 33.318 31.823 -0.095 0.000 0.994 216 V HN 0.579 nan 8.190 nan 0.000 0.431 217 D N 3.113 123.376 120.400 -0.229 0.000 2.365 217 D HA 0.174 4.814 4.640 -0.000 0.000 0.237 217 D C 1.093 177.241 176.300 -0.253 0.000 1.190 217 D CA -0.088 53.784 54.000 -0.213 0.000 0.867 217 D CB 0.595 41.352 40.800 -0.071 0.000 1.050 217 D HN 0.552 nan 8.370 nan 0.000 0.491 218 H N 3.115 122.145 119.070 -0.067 0.000 2.547 218 H HA 0.264 4.820 4.556 -0.000 0.000 0.272 218 H C 1.187 176.536 175.328 0.035 0.000 0.989 218 H CA 0.823 56.839 56.048 -0.054 0.000 1.214 218 H CB 0.193 29.824 29.762 -0.219 0.000 1.389 218 H HN 0.593 nan 8.280 nan 0.000 0.577 219 G N 0.597 109.448 108.800 0.085 0.000 2.697 219 G HA2 -0.111 3.849 3.960 -0.000 0.000 0.684 219 G HA3 -0.111 3.849 3.960 -0.000 0.000 0.684 219 G C -0.592 174.266 174.900 -0.071 0.000 1.274 219 G CA -0.553 44.545 45.100 -0.003 0.000 0.806 219 G HN 0.240 nan 8.290 nan 0.000 0.644 220 Q N -0.803 118.760 119.800 -0.395 0.000 2.451 220 Q HA -0.149 4.191 4.340 -0.000 0.000 0.305 220 Q C 1.665 177.454 176.000 -0.352 0.000 1.345 220 Q CA 2.177 57.425 55.803 -0.924 0.000 0.854 220 Q CB -1.469 26.922 28.738 -0.579 0.000 1.162 220 Q HN 2.876 nan 8.270 nan 0.000 0.440 221 G N -0.382 108.361 108.800 -0.095 0.000 2.184 221 G HA2 -0.366 3.594 3.960 -0.000 0.000 0.264 221 G HA3 -0.366 3.594 3.960 -0.000 0.000 0.264 221 G C -0.253 174.817 174.900 0.284 0.000 0.975 221 G CA 0.212 45.457 45.100 0.240 0.000 0.642 221 G HN 0.513 nan 8.290 nan 0.000 0.536 222 F N 2.056 122.040 119.950 0.058 0.000 2.434 222 F HA 0.693 5.220 4.527 -0.000 0.000 0.358 222 F C 0.220 176.090 175.800 0.117 0.000 1.136 222 F CA -1.877 56.172 58.000 0.082 0.000 1.157 222 F CB -0.075 38.975 39.000 0.085 0.000 1.167 222 F HN 0.086 nan 8.300 nan 0.000 0.539 223 I N 4.381 124.997 120.570 0.077 0.000 2.533 223 I HA 0.235 4.405 4.170 -0.000 0.000 0.290 223 I C -0.375 175.690 176.117 -0.088 0.000 1.056 223 I CA -0.518 60.750 61.300 -0.053 0.000 1.057 223 I CB 2.147 40.252 38.000 0.175 0.000 1.240 223 I HN 0.294 nan 8.210 nan 0.000 0.423 224 S N 6.598 122.197 115.700 -0.168 0.000 2.508 224 S HA 0.607 5.077 4.470 -0.000 0.000 0.284 224 S C -0.493 173.951 174.600 -0.260 0.000 1.192 224 S CA -0.539 57.626 58.200 -0.059 0.000 1.070 224 S CB 1.383 64.745 63.200 0.270 0.000 1.004 224 S HN 0.469 nan 8.310 nan 0.000 0.493 225 M N 3.690 123.019 119.600 -0.452 0.000 2.465 225 M HA 0.595 5.075 4.480 -0.000 0.000 0.316 225 M C -2.318 173.579 176.300 -0.670 0.000 1.121 225 M CA -0.645 54.263 55.300 -0.655 0.000 0.934 225 M CB 0.993 33.069 32.600 -0.874 0.000 1.692 225 M HN 0.587 nan 8.290 nan 0.000 0.444 226 F N 3.573 123.480 119.950 -0.072 0.000 2.547 226 F HA 0.634 5.161 4.527 -0.000 0.000 0.316 226 F C 0.122 175.911 175.800 -0.018 0.000 1.121 226 F CA -0.512 57.506 58.000 0.029 0.000 0.911 226 F CB 1.590 40.588 39.000 -0.003 0.000 1.179 226 F HN 0.815 nan 8.300 nan 0.000 0.443 227 C N -0.047 119.342 119.300 0.149 0.000 3.108 227 C HA 0.610 5.070 4.460 -0.000 0.000 0.321 227 C C 0.086 175.039 174.990 -0.062 0.000 1.357 227 C CA -0.739 58.244 59.018 -0.058 0.000 1.562 227 C CB 1.685 29.272 27.740 -0.255 0.000 2.003 227 C HN 1.037 nan 8.230 nan 0.000 0.460 228 H N -1.587 117.514 119.070 0.052 0.000 2.899 228 H HA -0.135 4.421 4.556 -0.000 0.000 0.282 228 H C -0.359 174.996 175.328 0.045 0.000 1.198 228 H CA 0.892 56.965 56.048 0.041 0.000 1.140 228 H CB -1.725 28.053 29.762 0.026 0.000 1.317 228 H HN 0.617 nan 8.280 nan 0.000 0.375 229 L N 1.148 122.431 121.223 0.099 0.000 2.461 229 L HA 0.035 4.375 4.340 -0.000 0.000 0.272 229 L C 1.919 178.816 176.870 0.045 0.000 1.197 229 L CA 1.214 56.092 54.840 0.062 0.000 0.836 229 L CB 0.851 42.923 42.059 0.022 0.000 1.105 229 L HN 0.328 nan 8.230 nan 0.000 0.477 230 S N 0.359 116.077 115.700 0.030 0.000 2.446 230 S HA 0.111 4.581 4.470 -0.000 0.000 0.225 230 S C 0.694 175.293 174.600 -0.002 0.000 1.016 230 S CA 0.348 58.558 58.200 0.017 0.000 0.943 230 S CB 0.184 63.393 63.200 0.015 0.000 0.786 230 S HN 0.509 nan 8.310 nan 0.000 0.508 231 K N 0.455 120.847 120.400 -0.013 0.000 2.525 231 K HA 0.521 4.841 4.320 -0.000 0.000 0.254 231 K C -2.020 174.560 176.600 -0.035 0.000 0.934 231 K CA -0.408 55.864 56.287 -0.024 0.000 0.802 231 K CB 2.165 34.648 32.500 -0.028 0.000 1.295 231 K HN 0.226 nan 8.250 nan 0.000 0.433 232 I N 2.918 123.467 120.570 -0.036 0.000 2.389 232 I HA 0.194 4.363 4.170 -0.000 0.000 0.288 232 I C 0.310 176.402 176.117 -0.041 0.000 0.999 232 I CA -0.402 60.874 61.300 -0.041 0.000 1.129 232 I CB 1.640 39.620 38.000 -0.034 0.000 1.288 232 I HN 0.460 nan 8.210 nan 0.000 0.444 233 D N 4.404 124.774 120.400 -0.050 0.000 2.369 233 D HA 0.070 4.710 4.640 -0.000 0.000 0.211 233 D C 0.429 176.704 176.300 -0.041 0.000 1.077 233 D CA 0.572 54.544 54.000 -0.047 0.000 0.842 233 D CB 0.661 41.427 40.800 -0.057 0.000 0.947 233 D HN 0.319 nan 8.370 nan 0.000 0.509 234 V N -2.015 117.876 119.914 -0.038 0.000 2.975 234 V HA 0.562 4.682 4.120 -0.000 0.000 0.318 234 V C -0.033 176.048 176.094 -0.021 0.000 1.077 234 V CA -1.002 61.280 62.300 -0.029 0.000 1.000 234 V CB 2.277 34.083 31.823 -0.029 0.000 1.066 234 V HN -0.297 nan 8.190 nan 0.000 0.452 235 K N 1.181 121.571 120.400 -0.017 0.000 2.221 235 K HA 0.610 4.930 4.320 -0.000 0.000 0.243 235 K C -1.009 175.585 176.600 -0.010 0.000 0.968 235 K CA -1.036 55.243 56.287 -0.014 0.000 0.846 235 K CB 2.124 34.616 32.500 -0.014 0.000 1.141 235 K HN 0.650 nan 8.250 nan 0.000 0.434 236 L N 1.498 122.715 121.223 -0.009 0.000 2.559 236 L HA 0.076 4.416 4.340 -0.000 0.000 0.274 236 L C 1.010 177.875 176.870 -0.008 0.000 1.205 236 L CA 1.908 56.743 54.840 -0.008 0.000 0.907 236 L CB -0.259 41.793 42.059 -0.011 0.000 1.153 236 L HN 0.976 nan 8.230 nan 0.000 0.490 237 G N 2.502 111.298 108.800 -0.008 0.000 2.199 237 G HA2 -0.318 3.642 3.960 -0.000 0.000 0.254 237 G HA3 -0.318 3.642 3.960 -0.000 0.000 0.254 237 G C 0.376 175.271 174.900 -0.007 0.000 0.982 237 G CA 0.348 45.443 45.100 -0.008 0.000 0.632 237 G HN 0.838 nan 8.290 nan 0.000 0.529 238 Q N 0.850 120.646 119.800 -0.007 0.000 2.311 238 Q HA 0.397 4.737 4.340 -0.000 0.000 0.272 238 Q C 0.164 176.161 176.000 -0.006 0.000 1.012 238 Q CA 0.101 55.899 55.803 -0.008 0.000 0.891 238 Q CB 0.225 28.957 28.738 -0.011 0.000 1.201 238 Q HN 0.566 nan 8.270 nan 0.000 0.391 239 Q N 2.824 122.621 119.800 -0.004 0.000 2.322 239 Q HA 0.353 4.693 4.340 -0.000 0.000 0.256 239 Q C -0.738 175.261 176.000 -0.001 0.000 0.960 239 Q CA -0.577 55.225 55.803 -0.001 0.000 0.934 239 Q CB 1.393 30.133 28.738 0.002 0.000 1.200 239 Q HN 0.533 nan 8.270 nan 0.000 0.435 240 V N 0.515 120.430 119.914 0.002 0.000 2.581 240 V HA 0.697 4.816 4.120 -0.000 0.000 0.303 240 V C -2.479 173.620 176.094 0.008 0.000 1.041 240 V CA -2.585 59.713 62.300 -0.002 0.000 0.907 240 V CB 1.426 33.242 31.823 -0.012 0.000 0.994 240 V HN 0.587 nan 8.190 nan 0.000 0.442 241 P HA 0.265 nan 4.420 nan 0.000 0.276 241 P C -0.430 176.869 177.300 -0.002 0.000 1.252 241 P CA -0.741 62.361 63.100 0.002 0.000 0.802 241 P CB 0.790 32.485 31.700 -0.008 0.000 1.035 242 R N 0.396 120.897 120.500 0.001 0.000 2.504 242 R HA 0.177 4.517 4.340 -0.000 0.000 0.291 242 R C 1.121 177.398 176.300 -0.037 0.000 0.974 242 R CA 1.453 57.543 56.100 -0.017 0.000 1.077 242 R CB -1.148 29.145 30.300 -0.011 0.000 0.926 242 R HN 0.862 nan 8.270 nan 0.000 0.407 243 G N 2.498 111.259 108.800 -0.065 0.000 2.195 243 G HA2 -0.256 3.704 3.960 -0.000 0.000 0.246 243 G HA3 -0.256 3.704 3.960 -0.000 0.000 0.246 243 G C 0.389 175.236 174.900 -0.088 0.000 0.984 243 G CA -0.111 44.939 45.100 -0.083 0.000 0.633 243 G HN 0.988 nan 8.290 nan 0.000 0.525 244 G N -0.100 108.655 108.800 -0.074 0.000 2.380 244 G HA2 0.508 4.468 3.960 -0.000 0.000 0.242 244 G HA3 0.508 4.468 3.960 -0.000 0.000 0.242 244 G C 0.418 175.252 174.900 -0.110 0.000 1.298 244 G CA 0.394 45.449 45.100 -0.074 0.000 0.878 244 G HN 1.026 nan 8.290 nan 0.000 0.542 245 V N 4.239 124.089 119.914 -0.106 0.000 2.446 245 V HA 0.017 4.137 4.120 -0.000 0.000 0.276 245 V C 1.444 177.458 176.094 -0.134 0.000 1.030 245 V CA 0.060 62.281 62.300 -0.132 0.000 1.033 245 V CB 0.835 32.594 31.823 -0.107 0.000 0.993 245 V HN 0.695 nan 8.190 nan 0.000 0.477 246 L N 4.161 125.270 121.223 -0.190 0.000 2.249 246 L HA 0.412 4.752 4.340 -0.000 0.000 0.207 246 L C 1.237 178.022 176.870 -0.142 0.000 1.090 246 L CA 1.127 55.862 54.840 -0.174 0.000 0.802 246 L CB -0.180 41.717 42.059 -0.271 0.000 0.947 246 L HN 0.873 nan 8.230 nan 0.000 0.453 247 G N -0.857 107.846 108.800 -0.161 0.000 2.360 247 G HA2 0.252 4.212 3.960 -0.000 0.000 0.276 247 G HA3 0.252 4.212 3.960 -0.000 0.000 0.276 247 G C -1.925 172.902 174.900 -0.122 0.000 1.256 247 G CA -0.693 44.338 45.100 -0.116 0.000 0.890 247 G HN -0.210 nan 8.290 nan 0.000 0.486 248 K N -0.248 120.103 120.400 -0.083 0.000 2.371 248 K HA 0.696 5.016 4.320 -0.000 0.000 0.251 248 K C 0.042 176.622 176.600 -0.033 0.000 0.934 248 K CA -0.620 55.629 56.287 -0.064 0.000 0.798 248 K CB 2.114 34.589 32.500 -0.042 0.000 1.204 248 K HN 0.514 nan 8.250 nan 0.000 0.427 249 V N 2.280 122.181 119.914 -0.021 0.000 2.788 249 V HA 0.393 4.513 4.120 -0.000 0.000 0.307 249 V C 0.961 177.085 176.094 0.050 0.000 1.069 249 V CA 1.043 63.362 62.300 0.031 0.000 1.173 249 V CB 0.540 32.390 31.823 0.046 0.000 0.925 249 V HN 0.925 nan 8.190 nan 0.000 0.492 250 G N 2.438 111.290 108.800 0.088 0.000 2.846 250 G HA2 0.658 4.618 3.960 -0.000 0.000 0.299 250 G HA3 0.658 4.618 3.960 -0.000 0.000 0.299 250 G C -0.481 174.489 174.900 0.117 0.000 1.242 250 G CA 0.037 45.188 45.100 0.085 0.000 0.800 250 G HN 1.058 nan 8.290 nan 0.000 0.538 251 A N 0.069 122.948 122.820 0.097 0.000 2.568 251 A HA 0.587 4.907 4.320 -0.000 0.000 0.287 251 A C 0.786 178.424 177.584 0.090 0.000 0.967 251 A CA 0.882 52.968 52.037 0.081 0.000 1.004 251 A CB -0.612 18.415 19.000 0.046 0.000 1.233 251 A HN 1.415 nan 8.150 nan 0.000 0.513 252 T N -2.598 112.035 114.554 0.133 0.000 2.813 252 T HA 0.551 4.901 4.350 -0.000 0.000 0.297 252 T C 1.091 175.912 174.700 0.201 0.000 1.036 252 T CA 0.539 62.707 62.100 0.112 0.000 1.044 252 T CB 1.102 70.011 68.868 0.069 0.000 0.993 252 T HN 2.077 nan 8.240 nan 0.000 0.535 253 G N 1.515 110.366 108.800 0.086 0.000 2.539 253 G HA2 -0.236 3.724 3.960 -0.000 0.000 0.256 253 G HA3 -0.236 3.724 3.960 -0.000 0.000 0.256 253 G C -0.278 174.639 174.900 0.028 0.000 1.233 253 G CA -0.284 44.850 45.100 0.057 0.000 0.936 253 G HN 0.963 nan 8.290 nan 0.000 0.571 254 R N 1.201 121.761 120.500 0.100 0.000 3.235 254 R HA 0.554 4.894 4.340 -0.000 0.000 0.232 254 R C 0.305 176.662 176.300 0.094 0.000 1.475 254 R CA 0.577 56.724 56.100 0.080 0.000 1.405 254 R CB 0.143 30.541 30.300 0.162 0.000 1.266 254 R HN 0.976 nan 8.270 nan 0.000 0.650 255 A N 0.764 123.582 122.820 -0.003 0.000 2.435 255 A HA 0.395 4.715 4.320 -0.000 0.000 0.304 255 A C -0.263 177.295 177.584 -0.043 0.000 1.064 255 A CA -0.587 51.395 52.037 -0.091 0.000 0.727 255 A CB 2.047 20.899 19.000 -0.247 0.000 1.284 255 A HN 0.259 nan 8.150 nan 0.000 0.415 256 T N 1.274 115.797 114.554 -0.052 0.000 3.262 256 T HA 0.558 4.908 4.350 -0.000 0.000 0.374 256 T C 0.471 175.154 174.700 -0.029 0.000 1.504 256 T CA 1.051 63.131 62.100 -0.034 0.000 1.158 256 T CB -1.146 67.701 68.868 -0.034 0.000 1.157 256 T HN 2.620 nan 8.240 nan 0.000 0.644 257 G N 5.195 113.990 108.800 -0.009 0.000 2.710 257 G HA2 -0.083 3.877 3.960 -0.000 0.000 0.668 257 G HA3 -0.083 3.877 3.960 -0.000 0.000 0.668 257 G C -3.008 171.913 174.900 0.033 0.000 1.320 257 G CA -1.092 44.013 45.100 0.009 0.000 0.860 257 G HN 0.599 nan 8.290 nan 0.000 0.538 258 P HA 0.238 nan 4.420 nan 0.000 0.267 258 P C -0.371 177.032 177.300 0.172 0.000 1.209 258 P CA 0.545 63.705 63.100 0.100 0.000 0.763 258 P CB 0.318 32.069 31.700 0.085 0.000 0.816 259 H N 3.748 122.861 119.070 0.071 0.000 2.917 259 H HA 0.369 4.925 4.556 -0.000 0.000 0.279 259 H C -0.773 174.715 175.328 0.268 0.000 1.211 259 H CA -1.107 55.010 56.048 0.114 0.000 1.534 259 H CB 0.608 30.332 29.762 -0.065 0.000 1.581 259 H HN 0.204 nan 8.280 nan 0.000 0.510 260 M N 4.987 124.827 119.600 0.399 0.000 2.341 260 M HA 0.122 4.602 4.480 -0.000 0.000 0.336 260 M C -1.394 175.195 176.300 0.482 0.000 1.489 260 M CA 0.135 55.661 55.300 0.377 0.000 1.278 260 M CB -0.887 31.929 32.600 0.359 0.000 1.657 260 M HN 0.629 nan 8.290 nan 0.000 0.455 261 H N 4.210 123.437 119.070 0.261 0.000 2.505 261 H HA 0.521 5.077 4.556 -0.000 0.000 0.338 261 H C -2.186 173.356 175.328 0.358 0.000 1.057 261 H CA -0.449 55.755 56.048 0.261 0.000 1.202 261 H CB 0.773 30.529 29.762 -0.010 0.000 1.466 261 H HN 0.807 nan 8.280 nan 0.000 0.499 262 W N 6.662 127.839 121.300 -0.206 0.000 2.475 262 W HA 0.416 5.075 4.660 -0.000 0.000 0.320 262 W C -1.621 174.665 176.519 -0.387 0.000 1.022 262 W CA -1.049 56.141 57.345 -0.259 0.000 1.240 262 W CB 0.932 30.439 29.460 0.080 0.000 1.328 262 W HN 0.548 nan 8.180 nan 0.000 0.439 263 N N 3.842 122.362 118.700 -0.300 0.000 2.443 263 N HA 0.537 5.277 4.740 -0.000 0.000 0.295 263 N C -1.349 173.844 175.510 -0.528 0.000 1.076 263 N CA -0.462 52.382 53.050 -0.343 0.000 0.919 263 N CB 2.297 40.747 38.487 -0.061 0.000 1.176 263 N HN 0.159 nan 8.380 nan 0.000 0.487 264 V N 0.700 120.289 119.914 -0.541 0.000 2.487 264 V HA 0.433 4.553 4.120 -0.000 0.000 0.298 264 V C -0.033 175.930 176.094 -0.218 0.000 1.028 264 V CA -0.591 61.444 62.300 -0.441 0.000 0.860 264 V CB 1.707 33.125 31.823 -0.674 0.000 0.991 264 V HN 0.636 nan 8.190 nan 0.000 0.427 265 S N 4.979 120.637 115.700 -0.070 0.000 2.536 265 S HA 0.885 5.355 4.470 -0.000 0.000 0.298 265 S C -1.168 173.525 174.600 0.156 0.000 1.083 265 S CA -0.494 57.704 58.200 -0.003 0.000 0.995 265 S CB 1.115 64.299 63.200 -0.026 0.000 1.058 265 S HN 0.576 nan 8.310 nan 0.000 0.488 266 L N 4.410 125.718 121.223 0.142 0.000 2.436 266 L HA 0.505 4.845 4.340 -0.000 0.000 0.268 266 L C -0.030 176.937 176.870 0.163 0.000 0.974 266 L CA -0.796 54.154 54.840 0.184 0.000 0.826 266 L CB 1.876 44.016 42.059 0.134 0.000 1.291 266 L HN 1.000 nan 8.230 nan 0.000 0.406 267 N N 1.582 120.402 118.700 0.200 0.000 2.707 267 N HA -0.281 4.458 4.740 -0.000 0.000 0.253 267 N C 0.074 175.676 175.510 0.153 0.000 0.998 267 N CA 1.026 54.187 53.050 0.185 0.000 0.751 267 N CB -1.238 37.349 38.487 0.168 0.000 0.920 267 N HN 0.949 nan 8.380 nan 0.000 0.539 268 D N -2.065 118.426 120.400 0.152 0.000 2.772 268 D HA -0.189 4.451 4.640 -0.000 0.000 0.233 268 D C -0.340 175.984 176.300 0.040 0.000 1.143 268 D CA 1.475 55.537 54.000 0.103 0.000 0.700 268 D CB -1.195 39.674 40.800 0.115 0.000 1.076 268 D HN 0.955 nan 8.370 nan 0.000 0.430 269 A N 0.933 123.776 122.820 0.039 0.000 2.332 269 A HA 0.744 5.064 4.320 -0.000 0.000 0.300 269 A C 0.041 177.618 177.584 -0.012 0.000 1.153 269 A CA -0.733 51.325 52.037 0.035 0.000 0.764 269 A CB 1.078 20.148 19.000 0.116 0.000 1.174 269 A HN 0.136 nan 8.150 nan 0.000 0.467 270 R N 0.583 121.055 120.500 -0.047 0.000 2.401 270 R HA 0.396 4.736 4.340 -0.000 0.000 0.299 270 R C 0.236 176.602 176.300 0.110 0.000 1.064 270 R CA 0.436 56.525 56.100 -0.018 0.000 1.000 270 R CB 0.575 30.883 30.300 0.012 0.000 0.973 270 R HN 0.779 nan 8.270 nan 0.000 0.438 271 V N -1.090 118.763 119.914 -0.100 0.000 3.126 271 V HA 0.467 4.587 4.120 -0.000 0.000 0.314 271 V C -0.362 175.148 176.094 -0.974 0.000 1.138 271 V CA -1.238 60.851 62.300 -0.352 0.000 1.034 271 V CB 2.141 33.910 31.823 -0.089 0.000 1.075 271 V HN 0.562 nan 8.190 nan 0.000 0.442 272 D N 2.188 121.847 120.400 -1.235 0.000 2.363 272 D HA 0.321 4.961 4.640 -0.000 0.000 0.263 272 D C -1.729 174.320 176.300 -0.418 0.000 1.258 272 D CA -1.767 51.555 54.000 -1.130 0.000 0.907 272 D CB 1.609 42.069 40.800 -0.567 0.000 1.107 272 D HN 0.394 nan 8.370 nan 0.000 0.495 273 P HA -0.070 nan 4.420 nan 0.000 0.222 273 P C 0.903 178.165 177.300 -0.064 0.000 1.147 273 P CA 0.908 63.743 63.100 -0.442 0.000 0.790 273 P CB 0.211 31.247 31.700 -1.107 0.000 0.780 274 A N -0.477 122.329 122.820 -0.023 0.000 1.972 274 A HA -0.181 4.139 4.320 -0.000 0.000 0.219 274 A C 2.103 179.748 177.584 0.101 0.000 1.169 274 A CA 1.222 53.318 52.037 0.097 0.000 0.635 274 A CB -1.564 17.487 19.000 0.086 0.000 0.810 274 A HN 0.141 nan 8.150 nan 0.000 0.446 275 I N -1.644 118.921 120.570 -0.008 0.000 2.208 275 I HA -0.289 3.881 4.170 -0.000 0.000 0.245 275 I C 2.057 178.010 176.117 -0.273 0.000 1.097 275 I CA 1.560 62.719 61.300 -0.236 0.000 1.363 275 I CB -0.408 37.242 38.000 -0.582 0.000 1.051 275 I HN 0.349 nan 8.210 nan 0.000 0.413 276 F N 0.538 120.476 119.950 -0.019 0.000 2.456 276 F HA -0.032 4.495 4.527 -0.000 0.000 0.298 276 F C 2.077 177.962 175.800 0.141 0.000 1.104 276 F CA 0.810 58.846 58.000 0.060 0.000 1.435 276 F CB -0.359 38.720 39.000 0.133 0.000 1.078 276 F HN 0.082 nan 8.300 nan 0.000 0.546 277 I N -3.177 117.590 120.570 0.328 0.000 3.883 277 I HA 0.503 4.673 4.170 -0.000 0.000 0.326 277 I C 1.328 177.565 176.117 0.200 0.000 1.283 277 I CA 0.574 62.055 61.300 0.301 0.000 1.161 277 I CB -0.226 38.011 38.000 0.396 0.000 1.012 277 I HN 0.123 nan 8.210 nan 0.000 0.421 278 G N 2.018 110.899 108.800 0.135 0.000 2.165 278 G HA2 -0.173 3.787 3.960 -0.000 0.000 0.226 278 G HA3 -0.173 3.787 3.960 -0.000 0.000 0.226 278 G C 0.447 175.415 174.900 0.113 0.000 1.035 278 G CA 0.048 45.207 45.100 0.099 0.000 0.744 278 G HN 0.845 nan 8.290 nan 0.000 0.501 279 A N -0.600 122.298 122.820 0.130 0.000 2.606 279 A HA 0.679 4.999 4.320 -0.000 0.000 0.290 279 A C 0.105 177.759 177.584 0.117 0.000 1.174 279 A CA -0.230 51.878 52.037 0.118 0.000 0.958 279 A CB 0.148 19.223 19.000 0.125 0.000 1.194 279 A HN 1.196 nan 8.150 nan 0.000 0.526 280 F N 1.280 121.214 119.950 -0.025 0.000 2.438 280 F HA 0.511 5.038 4.527 -0.000 0.000 0.356 280 F C 0.570 176.355 175.800 -0.024 0.000 1.099 280 F CA 0.462 58.438 58.000 -0.040 0.000 1.185 280 F CB 0.349 39.297 39.000 -0.086 0.000 1.115 280 F HN 0.557 nan 8.300 nan 0.000 0.526 281 Q N 0.000 119.567 119.800 -0.388 0.000 2.315 281 Q HA 0.000 4.340 4.340 -0.000 0.000 0.214 281 Q CA 0.000 55.411 55.803 -0.653 0.000 1.022 281 Q CB 0.000 28.557 28.738 -0.302 0.000 1.108 281 Q HN 0.000 nan 8.270 nan 0.000 0.481