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_B DATA FIRST_RESID 25 DATA SEQUENCE SFIMRLLNKP VPGGVAVVDL GEEGPPPRAF YQGKPVLVVR EEGRRWIAVV DATA SEQUENCE GIPLSTKPGP QKLEVRAATG NHEERFSVGS KXXXXXXXXX XXXXXXXXLP DATA SEQUENCE EDLKRIEREL AEQTAAYRRF SPGLPSNLML DKPVDGPLSS PFGXXXXXXX DATA SEQUENCE XXXXPHSGLD FAVPAGTPIK APAAGKVILI GDYFFNGKTV FVDHGQGFIS DATA SEQUENCE MFCHLSKIDV KLGQQVPRGG VLGKVGATGR ATGPHMHWNV SLNDARVDPA DATA SEQUENCE IFIGAF 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 0.053 0.000 1.055 25 S CA 0.000 58.216 58.200 0.027 0.000 1.107 25 S CB 0.000 63.208 63.200 0.013 0.000 0.593 26 F N 1.009 120.936 119.950 -0.038 0.000 2.171 26 F HA 0.147 4.674 4.527 -0.000 0.000 0.300 26 F C 1.703 177.475 175.800 -0.047 0.000 1.090 26 F CA 1.662 59.642 58.000 -0.035 0.000 1.293 26 F CB -0.299 38.687 39.000 -0.023 0.000 1.013 26 F HN 0.593 nan 8.300 nan 0.000 0.486 27 I N 0.009 120.471 120.570 -0.180 0.000 2.546 27 I HA -0.186 3.984 4.170 -0.000 0.000 0.255 27 I C 2.225 178.175 176.117 -0.278 0.000 1.163 27 I CA 1.158 62.287 61.300 -0.286 0.000 1.457 27 I CB -0.462 37.480 38.000 -0.097 0.000 1.092 27 I HN 0.345 nan 8.210 nan 0.000 0.434 28 M N 0.016 119.499 119.600 -0.196 0.000 2.156 28 M HA -0.120 4.360 4.480 -0.000 0.000 0.264 28 M C 2.230 178.401 176.300 -0.215 0.000 1.067 28 M CA 1.650 56.840 55.300 -0.183 0.000 1.131 28 M CB -0.411 32.118 32.600 -0.117 0.000 1.368 28 M HN -0.006 nan 8.290 nan 0.000 0.416 29 R N -0.020 120.352 120.500 -0.214 0.000 2.115 29 R HA -0.027 4.313 4.340 -0.000 0.000 0.230 29 R C 1.935 178.059 176.300 -0.294 0.000 1.111 29 R CA 1.439 57.418 56.100 -0.203 0.000 0.976 29 R CB -0.865 29.363 30.300 -0.120 0.000 0.870 29 R HN 0.527 nan 8.270 nan 0.000 0.445 30 L N -0.717 120.228 121.223 -0.463 0.000 2.068 30 L HA 0.100 4.440 4.340 -0.000 0.000 0.204 30 L C 1.707 178.318 176.870 -0.433 0.000 1.076 30 L CA 1.523 56.075 54.840 -0.482 0.000 0.753 30 L CB -0.066 41.582 42.059 -0.686 0.000 0.910 30 L HN 0.190 nan 8.230 nan 0.000 0.439 31 L N -0.997 119.961 121.223 -0.442 0.000 2.416 31 L HA 0.094 4.434 4.340 -0.000 0.000 0.216 31 L C 0.460 177.051 176.870 -0.465 0.000 1.098 31 L CA -0.053 54.480 54.840 -0.512 0.000 0.840 31 L CB -0.322 41.449 42.059 -0.480 0.000 0.981 31 L HN 0.234 nan 8.230 nan 0.000 0.462 32 N N 1.951 120.432 118.700 -0.365 0.000 2.549 32 N HA 0.002 4.742 4.740 -0.000 0.000 0.267 32 N C -0.582 174.718 175.510 -0.351 0.000 1.182 32 N CA 0.338 53.198 53.050 -0.317 0.000 1.019 32 N CB 0.203 38.553 38.487 -0.228 0.000 1.380 32 N HN -0.079 nan 8.380 nan 0.000 0.505 33 K N 3.582 123.714 120.400 -0.447 0.000 2.762 33 K HA 0.296 4.616 4.320 -0.000 0.000 0.180 33 K C -2.674 173.712 176.600 -0.358 0.000 1.067 33 K CA -1.654 54.290 56.287 -0.571 0.000 0.973 33 K CB 1.269 33.063 32.500 -1.176 0.000 1.290 33 K HN 0.398 nan 8.250 nan 0.000 0.604 34 P HA 0.076 nan 4.420 nan 0.000 0.256 34 P C -0.057 177.239 177.300 -0.005 0.000 1.689 34 P CA -0.297 62.758 63.100 -0.076 0.000 1.124 34 P CB 0.354 32.049 31.700 -0.008 0.000 1.766 35 V N 0.567 120.483 119.914 0.004 0.000 3.130 35 V HA 0.759 4.879 4.120 -0.000 0.000 0.310 35 V C -2.999 173.151 176.094 0.093 0.000 1.158 35 V CA -3.514 58.827 62.300 0.070 0.000 1.029 35 V CB 1.819 33.719 31.823 0.128 0.000 1.057 35 V HN -0.056 nan 8.190 nan 0.000 0.436 36 P HA 0.356 nan 4.420 nan 0.000 0.267 36 P C 0.908 178.323 177.300 0.192 0.000 1.205 36 P CA 1.878 65.059 63.100 0.134 0.000 0.765 36 P CB 0.791 32.557 31.700 0.110 0.000 0.828 37 G N 1.792 110.724 108.800 0.220 0.000 2.179 37 G HA2 -0.160 3.800 3.960 -0.000 0.000 0.260 37 G HA3 -0.160 3.800 3.960 -0.000 0.000 0.260 37 G C 0.569 175.527 174.900 0.097 0.000 0.977 37 G CA -0.012 45.301 45.100 0.354 0.000 0.641 37 G HN 0.873 nan 8.290 nan 0.000 0.533 38 G N -1.627 107.194 108.800 0.035 0.000 2.857 38 G HA2 0.751 4.711 3.960 -0.000 0.000 0.217 38 G HA3 0.751 4.711 3.960 -0.000 0.000 0.217 38 G C -0.818 173.993 174.900 -0.148 0.000 1.357 38 G CA -0.005 45.026 45.100 -0.114 0.000 1.033 38 G HN 1.017 nan 8.290 nan 0.000 0.571 39 V N -0.057 119.703 119.914 -0.256 0.000 2.638 39 V HA 0.685 4.805 4.120 -0.000 0.000 0.306 39 V C -0.139 175.775 176.094 -0.300 0.000 1.052 39 V CA -0.718 61.417 62.300 -0.274 0.000 0.885 39 V CB 1.395 32.991 31.823 -0.379 0.000 0.999 39 V HN 1.100 nan 8.190 nan 0.000 0.424 40 A N 4.262 126.884 122.820 -0.331 0.000 2.303 40 A HA 0.823 5.143 4.320 -0.000 0.000 0.320 40 A C -0.688 176.632 177.584 -0.439 0.000 1.192 40 A CA -0.531 51.264 52.037 -0.403 0.000 0.821 40 A CB 1.369 20.009 19.000 -0.601 0.000 1.188 40 A HN 0.701 nan 8.150 nan 0.000 0.492 41 V N 3.683 123.395 119.914 -0.335 0.000 2.364 41 V HA 0.335 4.455 4.120 -0.000 0.000 0.272 41 V C -0.224 175.720 176.094 -0.251 0.000 1.036 41 V CA -0.279 61.855 62.300 -0.276 0.000 0.880 41 V CB 1.055 32.747 31.823 -0.219 0.000 0.991 41 V HN 0.593 nan 8.190 nan 0.000 0.460 42 V N 3.964 123.725 119.914 -0.255 0.000 2.409 42 V HA 0.324 4.443 4.120 -0.000 0.000 0.291 42 V C -0.016 176.034 176.094 -0.072 0.000 1.020 42 V CA -0.755 61.432 62.300 -0.187 0.000 0.848 42 V CB 1.801 33.459 31.823 -0.276 0.000 0.990 42 V HN 0.848 nan 8.190 nan 0.000 0.430 43 D N 3.941 124.326 120.400 -0.025 0.000 2.401 43 D HA 0.115 4.755 4.640 -0.000 0.000 0.254 43 D C 0.793 177.133 176.300 0.067 0.000 1.192 43 D CA 0.225 54.238 54.000 0.021 0.000 0.885 43 D CB 1.262 42.072 40.800 0.017 0.000 1.147 43 D HN 0.492 nan 8.370 nan 0.000 0.478 44 L N 3.009 124.298 121.223 0.110 0.000 2.591 44 L HA 0.180 4.520 4.340 -0.000 0.000 0.228 44 L C 1.685 178.692 176.870 0.227 0.000 1.133 44 L CA 0.205 55.147 54.840 0.171 0.000 0.880 44 L CB -0.283 41.877 42.059 0.167 0.000 1.033 44 L HN 0.698 nan 8.230 nan 0.000 0.450 45 G N 1.081 109.965 108.800 0.140 0.000 2.323 45 G HA2 -0.236 3.724 3.960 -0.000 0.000 0.292 45 G HA3 -0.236 3.724 3.960 -0.000 0.000 0.292 45 G C -0.051 174.916 174.900 0.113 0.000 1.040 45 G CA 0.216 45.365 45.100 0.083 0.000 0.942 45 G HN 0.395 nan 8.290 nan 0.000 0.506 46 E N -0.741 119.579 120.200 0.199 0.000 2.314 46 E HA 0.401 4.751 4.350 -0.000 0.000 0.272 46 E C 0.742 177.578 176.600 0.393 0.000 0.884 46 E CA -0.178 56.382 56.400 0.267 0.000 0.753 46 E CB 1.426 31.286 29.700 0.266 0.000 1.213 46 E HN 0.658 nan 8.360 nan 0.000 0.432 47 E N 0.566 120.973 120.200 0.345 0.000 2.702 47 E HA 0.239 4.589 4.350 -0.000 0.000 0.225 47 E C 0.672 177.454 176.600 0.303 0.000 0.942 47 E CA -0.169 56.383 56.400 0.252 0.000 1.210 47 E CB 0.547 30.293 29.700 0.077 0.000 1.143 47 E HN 0.408 nan 8.360 nan 0.000 0.544 48 G N 1.995 111.007 108.800 0.352 0.000 3.372 48 G HA2 0.347 4.307 3.960 -0.000 0.000 0.178 48 G HA3 0.347 4.307 3.960 -0.000 0.000 0.178 48 G C -2.214 172.909 174.900 0.372 0.000 1.817 48 G CA -0.693 44.570 45.100 0.271 0.000 0.996 48 G HN 0.012 nan 8.290 nan 0.000 0.559 49 P HA 0.216 nan 4.420 nan 0.000 0.267 49 P C -2.400 174.808 177.300 -0.154 0.000 1.200 49 P CA -0.791 62.360 63.100 0.085 0.000 0.772 49 P CB 0.318 32.031 31.700 0.022 0.000 0.855 50 P HA 0.095 nan 4.420 nan 0.000 0.263 50 P C -2.296 174.582 177.300 -0.702 0.000 1.195 50 P CA -0.856 61.532 63.100 -1.187 0.000 0.762 50 P CB -0.639 30.525 31.700 -0.894 0.000 0.799 51 P HA 0.346 nan 4.420 nan 0.000 0.278 51 P C -0.226 176.899 177.300 -0.291 0.000 1.266 51 P CA -0.440 62.449 63.100 -0.352 0.000 0.807 51 P CB 1.420 32.973 31.700 -0.246 0.000 1.094 52 R N -0.219 120.177 120.500 -0.174 0.000 2.668 52 R HA 0.791 5.131 4.340 -0.000 0.000 0.279 52 R C -0.553 175.639 176.300 -0.180 0.000 0.976 52 R CA -0.764 55.229 56.100 -0.179 0.000 0.978 52 R CB 1.902 32.131 30.300 -0.119 0.000 1.133 52 R HN 0.604 nan 8.270 nan 0.000 0.484 53 A N 1.944 124.567 122.820 -0.330 0.000 2.498 53 A HA 0.792 5.112 4.320 -0.000 0.000 0.298 53 A C -1.519 175.759 177.584 -0.510 0.000 1.075 53 A CA -0.564 51.332 52.037 -0.235 0.000 0.714 53 A CB 1.088 20.010 19.000 -0.130 0.000 1.299 53 A HN 0.555 nan 8.150 nan 0.000 0.407 54 F N 0.478 120.414 119.950 -0.024 0.000 2.561 54 F HA 0.530 5.057 4.527 0.000 0.000 0.313 54 F C -0.947 174.930 175.800 0.129 0.000 1.126 54 F CA -0.348 57.650 58.000 -0.003 0.000 0.918 54 F CB 2.236 41.206 39.000 -0.049 0.000 1.199 54 F HN 0.602 nan 8.300 nan 0.000 0.444 55 Y N 3.105 123.496 120.300 0.151 0.000 2.338 55 Y HA 0.340 4.890 4.550 -0.000 0.000 0.333 55 Y C 0.108 176.079 175.900 0.118 0.000 0.968 55 Y CA -1.372 56.815 58.100 0.145 0.000 1.123 55 Y CB 1.309 39.857 38.460 0.147 0.000 1.165 55 Y HN 0.769 nan 8.280 nan 0.000 0.452 56 Q N 4.320 123.941 119.800 -0.299 0.000 2.461 56 Q HA -0.264 4.076 4.340 -0.000 0.000 0.273 56 Q C 1.075 177.013 176.000 -0.105 0.000 1.163 56 Q CA 1.224 56.848 55.803 -0.298 0.000 0.929 56 Q CB -1.701 26.737 28.738 -0.500 0.000 1.334 56 Q HN 1.420 nan 8.270 nan 0.000 0.499 57 G N -1.041 107.755 108.800 -0.008 0.000 2.199 57 G HA2 -0.299 3.661 3.960 -0.000 0.000 0.254 57 G HA3 -0.299 3.661 3.960 -0.000 0.000 0.254 57 G C -0.008 174.970 174.900 0.130 0.000 0.982 57 G CA 0.397 45.503 45.100 0.011 0.000 0.632 57 G HN 0.154 nan 8.290 nan 0.000 0.529 58 K N 1.648 122.138 120.400 0.150 0.000 2.183 58 K HA 0.438 4.758 4.320 -0.000 0.000 0.274 58 K C -2.476 174.156 176.600 0.053 0.000 1.009 58 K CA -1.953 54.408 56.287 0.123 0.000 0.888 58 K CB 2.248 34.792 32.500 0.075 0.000 1.078 58 K HN 0.147 nan 8.250 nan 0.000 0.459 59 P HA 0.057 nan 4.420 nan 0.000 0.268 59 P C -0.365 176.553 177.300 -0.636 0.000 1.205 59 P CA -0.225 62.249 63.100 -1.044 0.000 0.771 59 P CB 0.709 31.331 31.700 -1.796 0.000 0.858 60 V N 4.003 123.655 119.914 -0.437 0.000 2.680 60 V HA 0.174 4.294 4.120 -0.000 0.000 0.309 60 V C 0.427 176.643 176.094 0.203 0.000 1.052 60 V CA -1.156 61.145 62.300 0.001 0.000 0.908 60 V CB 1.907 33.697 31.823 -0.056 0.000 1.001 60 V HN 0.441 nan 8.190 nan 0.000 0.431 61 L N 5.758 127.111 121.223 0.218 0.000 2.584 61 L HA 0.248 4.588 4.340 -0.000 0.000 0.272 61 L C -0.397 176.505 176.870 0.054 0.000 1.195 61 L CA 1.042 55.952 54.840 0.116 0.000 0.920 61 L CB 0.455 42.523 42.059 0.016 0.000 1.173 61 L HN 0.438 nan 8.230 nan 0.000 0.489 62 V N 6.586 126.547 119.914 0.079 0.000 2.483 62 V HA 0.623 4.743 4.120 -0.000 0.000 0.297 62 V C -0.358 175.874 176.094 0.230 0.000 1.027 62 V CA -0.219 62.144 62.300 0.105 0.000 0.855 62 V CB 1.760 33.592 31.823 0.014 0.000 0.995 62 V HN 0.755 nan 8.190 nan 0.000 0.424 63 V N 2.644 122.730 119.914 0.287 0.000 3.040 63 V HA 0.692 4.812 4.120 -0.000 0.000 0.312 63 V C -0.333 175.880 176.094 0.198 0.000 1.115 63 V CA -1.277 61.196 62.300 0.287 0.000 0.998 63 V CB 2.151 34.031 31.823 0.095 0.000 1.042 63 V HN 0.746 nan 8.190 nan 0.000 0.433 64 R N 1.160 121.548 120.500 -0.187 0.000 2.438 64 R HA 0.317 4.657 4.340 -0.000 0.000 0.287 64 R C -0.025 176.143 176.300 -0.219 0.000 1.077 64 R CA -0.292 55.513 56.100 -0.492 0.000 1.034 64 R CB 1.016 30.855 30.300 -0.767 0.000 0.993 64 R HN 0.924 nan 8.270 nan 0.000 0.459 65 E N 3.155 123.242 120.200 -0.188 0.000 2.003 65 E HA -0.036 4.314 4.350 -0.000 0.000 0.279 65 E C -0.677 175.854 176.600 -0.115 0.000 1.132 65 E CA 0.087 56.419 56.400 -0.113 0.000 0.888 65 E CB 0.186 29.835 29.700 -0.086 0.000 1.056 65 E HN 0.510 nan 8.360 nan 0.000 0.399 66 E N 2.848 122.997 120.200 -0.085 0.000 2.328 66 E HA -0.298 4.052 4.350 -0.000 0.000 0.233 66 E C 0.656 177.194 176.600 -0.103 0.000 1.219 66 E CA 0.343 56.702 56.400 -0.069 0.000 0.717 66 E CB -1.539 28.137 29.700 -0.039 0.000 1.210 66 E HN 1.057 nan 8.360 nan 0.000 0.381 67 G N -0.869 107.837 108.800 -0.158 0.000 2.184 67 G HA2 -0.398 3.562 3.960 -0.000 0.000 0.264 67 G HA3 -0.398 3.562 3.960 -0.000 0.000 0.264 67 G C 0.651 175.407 174.900 -0.239 0.000 0.975 67 G CA 0.903 45.886 45.100 -0.194 0.000 0.642 67 G HN 0.389 nan 8.290 nan 0.000 0.536 68 R N 0.063 120.420 120.500 -0.238 0.000 1.996 68 R HA 0.449 4.789 4.340 -0.000 0.000 0.120 68 R C 1.304 177.418 176.300 -0.311 0.000 1.829 68 R CA -0.215 55.755 56.100 -0.216 0.000 1.637 68 R CB -0.090 30.134 30.300 -0.127 0.000 1.313 68 R HN 0.443 nan 8.270 nan 0.000 0.487 69 R N 0.893 121.275 120.500 -0.198 0.000 2.623 69 R HA 0.022 4.362 4.340 -0.000 0.000 0.271 69 R C -1.042 175.145 176.300 -0.187 0.000 1.043 69 R CA -0.068 55.944 56.100 -0.147 0.000 1.083 69 R CB 0.193 30.468 30.300 -0.041 0.000 0.974 69 R HN 0.309 nan 8.270 nan 0.000 0.436 70 W N 3.944 125.245 121.300 0.002 0.000 2.253 70 W HA 0.308 4.968 4.660 0.000 0.000 0.322 70 W C 0.341 176.851 176.519 -0.014 0.000 1.342 70 W CA -0.579 56.765 57.345 -0.002 0.000 1.218 70 W CB 0.491 29.958 29.460 0.013 0.000 1.205 70 W HN 0.546 nan 8.180 nan 0.000 0.551 71 I N 0.944 121.646 120.570 0.220 0.000 2.730 71 I HA 0.894 5.064 4.170 -0.000 0.000 0.298 71 I C -0.423 175.728 176.117 0.056 0.000 1.089 71 I CA -1.571 59.779 61.300 0.083 0.000 1.041 71 I CB 1.890 39.888 38.000 -0.002 0.000 1.235 71 I HN 0.355 nan 8.210 nan 0.000 0.423 72 A N 4.361 127.164 122.820 -0.028 0.000 2.312 72 A HA 0.756 5.076 4.320 -0.000 0.000 0.326 72 A C -0.510 176.981 177.584 -0.155 0.000 1.172 72 A CA -0.609 51.381 52.037 -0.079 0.000 0.821 72 A CB 1.364 20.296 19.000 -0.113 0.000 1.166 72 A HN 0.584 nan 8.150 nan 0.000 0.493 73 V N 3.615 123.442 119.914 -0.146 0.000 2.293 73 V HA 0.323 4.443 4.120 -0.000 0.000 0.275 73 V C -0.410 175.569 176.094 -0.191 0.000 1.021 73 V CA -0.380 61.802 62.300 -0.195 0.000 0.815 73 V CB 0.897 32.605 31.823 -0.192 0.000 1.025 73 V HN 0.597 nan 8.190 nan 0.000 0.448 74 V N 3.847 123.594 119.914 -0.279 0.000 2.370 74 V HA 0.646 4.766 4.120 -0.000 0.000 0.283 74 V C 0.909 176.890 176.094 -0.189 0.000 1.023 74 V CA -0.452 61.680 62.300 -0.280 0.000 0.857 74 V CB 1.699 33.169 31.823 -0.589 0.000 0.985 74 V HN 0.844 nan 8.190 nan 0.000 0.443 75 G N 4.621 113.402 108.800 -0.033 0.000 2.370 75 G HA2 0.601 4.561 3.960 -0.000 0.000 0.272 75 G HA3 0.601 4.561 3.960 -0.000 0.000 0.272 75 G C -0.615 174.355 174.900 0.116 0.000 1.208 75 G CA -0.370 44.752 45.100 0.037 0.000 0.856 75 G HN 0.656 nan 8.290 nan 0.000 0.500 76 I N 4.118 124.750 120.570 0.104 0.000 2.328 76 I HA 0.236 4.406 4.170 -0.000 0.000 0.287 76 I C -2.085 174.144 176.117 0.188 0.000 1.012 76 I CA -2.119 59.302 61.300 0.201 0.000 1.195 76 I CB 2.414 40.503 38.000 0.148 0.000 1.350 76 I HN 0.256 nan 8.210 nan 0.000 0.464 77 P HA -0.025 nan 4.420 nan 0.000 0.267 77 P C 0.640 178.024 177.300 0.140 0.000 1.200 77 P CA -0.281 62.906 63.100 0.145 0.000 0.772 77 P CB 0.788 32.551 31.700 0.105 0.000 0.855 78 L N 3.174 124.478 121.223 0.134 0.000 2.191 78 L HA -0.161 4.178 4.340 -0.000 0.000 0.212 78 L C 1.807 178.717 176.870 0.068 0.000 1.103 78 L CA 2.049 56.957 54.840 0.113 0.000 0.769 78 L CB -0.965 41.129 42.059 0.058 0.000 0.908 78 L HN 0.374 nan 8.230 nan 0.000 0.438 79 S N -3.029 112.702 115.700 0.053 0.000 2.603 79 S HA 0.054 4.524 4.470 -0.000 0.000 0.220 79 S C 0.798 175.423 174.600 0.041 0.000 0.967 79 S CA -0.080 58.141 58.200 0.034 0.000 0.920 79 S CB -1.081 62.131 63.200 0.019 0.000 0.773 79 S HN 0.376 nan 8.310 nan 0.000 0.529 80 T N 3.440 118.034 114.554 0.067 0.000 2.834 80 T HA 0.260 4.610 4.350 -0.000 0.000 0.298 80 T C -0.068 174.666 174.700 0.055 0.000 0.966 80 T CA -0.192 61.951 62.100 0.072 0.000 1.141 80 T CB 0.470 69.415 68.868 0.127 0.000 0.905 80 T HN 0.164 nan 8.240 nan 0.000 0.535 81 K N 4.752 125.173 120.400 0.035 0.000 2.368 81 K HA 0.252 4.572 4.320 -0.000 0.000 0.282 81 K C -2.244 174.370 176.600 0.024 0.000 1.035 81 K CA -1.507 54.794 56.287 0.024 0.000 0.973 81 K CB 0.038 32.544 32.500 0.011 0.000 0.957 81 K HN 0.311 nan 8.250 nan 0.000 0.474 82 P HA 0.171 nan 4.420 nan 0.000 0.267 82 P C -0.206 177.094 177.300 -0.001 0.000 1.200 82 P CA 0.151 63.262 63.100 0.018 0.000 0.772 82 P CB 0.864 32.577 31.700 0.022 0.000 0.855 83 G N 2.003 110.793 108.800 -0.016 0.000 2.369 83 G HA2 0.181 4.141 3.960 -0.000 0.000 0.295 83 G HA3 0.181 4.141 3.960 -0.000 0.000 0.295 83 G C -3.412 171.440 174.900 -0.080 0.000 1.298 83 G CA -0.958 44.121 45.100 -0.036 0.000 0.940 83 G HN 0.264 nan 8.290 nan 0.000 0.536 84 P HA 0.374 nan 4.420 nan 0.000 0.271 84 P C -0.743 176.427 177.300 -0.218 0.000 1.216 84 P CA 0.043 63.053 63.100 -0.150 0.000 0.776 84 P CB 0.911 32.555 31.700 -0.093 0.000 0.881 85 Q N 1.497 121.040 119.800 -0.428 0.000 2.433 85 Q HA 0.501 4.841 4.340 -0.000 0.000 0.279 85 Q C -0.647 175.112 176.000 -0.401 0.000 1.105 85 Q CA -0.782 54.727 55.803 -0.488 0.000 0.815 85 Q CB 2.623 30.730 28.738 -1.053 0.000 1.403 85 Q HN 0.366 nan 8.270 nan 0.000 0.435 86 K N 0.917 121.268 120.400 -0.081 0.000 2.345 86 K HA 0.573 4.893 4.320 -0.000 0.000 0.255 86 K C -1.047 175.724 176.600 0.285 0.000 0.934 86 K CA -0.819 55.512 56.287 0.073 0.000 0.801 86 K CB 1.938 34.476 32.500 0.063 0.000 1.137 86 K HN 0.266 nan 8.250 nan 0.000 0.424 87 L N 2.470 123.876 121.223 0.305 0.000 2.313 87 L HA 0.284 4.624 4.340 -0.000 0.000 0.283 87 L C -0.757 176.222 176.870 0.181 0.000 1.013 87 L CA -0.110 54.916 54.840 0.310 0.000 0.816 87 L CB 1.396 43.619 42.059 0.273 0.000 1.236 87 L HN 0.543 nan 8.230 nan 0.000 0.419 88 E N 4.057 124.363 120.200 0.177 0.000 2.223 88 E HA 0.377 4.727 4.350 -0.000 0.000 0.282 88 E C -1.067 175.575 176.600 0.069 0.000 1.046 88 E CA -0.465 56.000 56.400 0.109 0.000 0.857 88 E CB 1.541 31.311 29.700 0.117 0.000 1.055 88 E HN 0.385 nan 8.360 nan 0.000 0.409 89 V N 4.643 124.500 119.914 -0.096 0.000 2.435 89 V HA 0.351 4.471 4.120 -0.000 0.000 0.290 89 V C 0.077 176.025 176.094 -0.242 0.000 1.030 89 V CA -0.843 61.315 62.300 -0.237 0.000 0.881 89 V CB 1.362 32.873 31.823 -0.520 0.000 0.983 89 V HN 0.581 nan 8.190 nan 0.000 0.445 90 R N 3.425 123.866 120.500 -0.099 0.000 2.310 90 R HA 0.828 5.168 4.340 -0.000 0.000 0.324 90 R C -0.621 175.645 176.300 -0.057 0.000 0.955 90 R CA -0.346 55.731 56.100 -0.038 0.000 0.830 90 R CB 2.040 32.388 30.300 0.080 0.000 1.154 90 R HN 0.818 nan 8.270 nan 0.000 0.458 91 A N 1.255 124.055 122.820 -0.032 0.000 2.520 91 A HA 0.594 4.914 4.320 -0.000 0.000 0.298 91 A C 0.541 178.138 177.584 0.022 0.000 1.051 91 A CA -0.262 51.772 52.037 -0.004 0.000 0.690 91 A CB 1.673 20.707 19.000 0.057 0.000 1.281 91 A HN 0.695 nan 8.150 nan 0.000 0.402 92 A N 1.073 123.900 122.820 0.012 0.000 1.948 92 A HA -0.101 4.219 4.320 -0.000 0.000 0.220 92 A C 1.991 179.594 177.584 0.032 0.000 1.177 92 A CA 2.850 54.898 52.037 0.018 0.000 0.636 92 A CB -1.208 17.799 19.000 0.012 0.000 0.815 92 A HN 1.722 nan 8.150 nan 0.000 0.449 93 T N -3.411 111.170 114.554 0.044 0.000 3.113 93 T HA 0.413 4.763 4.350 -0.000 0.000 0.263 93 T C 0.847 175.585 174.700 0.063 0.000 1.143 93 T CA 0.843 62.972 62.100 0.050 0.000 1.090 93 T CB -0.386 68.514 68.868 0.052 0.000 0.922 93 T HN 1.814 nan 8.240 nan 0.000 0.521 94 G N 0.819 109.667 108.800 0.080 0.000 2.521 94 G HA2 0.134 4.094 3.960 -0.000 0.000 0.589 94 G HA3 0.134 4.094 3.960 -0.000 0.000 0.589 94 G C -1.379 173.618 174.900 0.161 0.000 1.501 94 G CA -1.256 43.901 45.100 0.095 0.000 0.887 94 G HN 0.219 nan 8.290 nan 0.000 0.654 95 N N 0.784 119.542 118.700 0.097 0.000 2.503 95 N HA 0.651 5.391 4.740 -0.000 0.000 0.267 95 N C 0.297 175.886 175.510 0.131 0.000 1.214 95 N CA 0.365 53.441 53.050 0.044 0.000 0.959 95 N CB 0.899 39.384 38.487 -0.002 0.000 1.142 95 N HN 0.941 nan 8.380 nan 0.000 0.455 96 H N -2.737 116.353 119.070 0.035 0.000 3.017 96 H HA 0.510 5.066 4.556 -0.000 0.000 0.346 96 H C -1.275 174.083 175.328 0.051 0.000 1.286 96 H CA -0.985 55.085 56.048 0.037 0.000 1.120 96 H CB 1.240 31.023 29.762 0.035 0.000 1.860 96 H HN 0.279 nan 8.280 nan 0.000 0.542 97 E N 0.877 121.173 120.200 0.160 0.000 2.179 97 E HA 0.263 4.613 4.350 -0.000 0.000 0.275 97 E C -0.754 175.947 176.600 0.167 0.000 0.945 97 E CA -1.126 55.345 56.400 0.119 0.000 0.792 97 E CB 1.691 31.444 29.700 0.088 0.000 1.125 97 E HN 0.438 nan 8.360 nan 0.000 0.397 98 E N 2.681 122.980 120.200 0.165 0.000 2.191 98 E HA 0.309 4.659 4.350 -0.000 0.000 0.263 98 E C -0.548 176.167 176.600 0.191 0.000 0.881 98 E CA -0.505 56.000 56.400 0.176 0.000 0.757 98 E CB 1.745 31.555 29.700 0.183 0.000 1.147 98 E HN 0.312 nan 8.360 nan 0.000 0.414 99 R N 1.919 122.504 120.500 0.141 0.000 2.500 99 R HA 0.625 4.965 4.340 -0.000 0.000 0.275 99 R C -0.021 176.397 176.300 0.196 0.000 1.051 99 R CA -0.457 55.701 56.100 0.096 0.000 1.088 99 R CB 0.717 31.027 30.300 0.016 0.000 1.063 99 R HN 0.460 nan 8.270 nan 0.000 0.511 100 F N -2.564 117.375 119.950 -0.019 0.000 2.645 100 F HA 0.535 5.061 4.527 -0.000 0.000 0.310 100 F C -1.070 174.708 175.800 -0.036 0.000 1.102 100 F CA -1.128 56.846 58.000 -0.043 0.000 0.952 100 F CB 1.570 40.519 39.000 -0.084 0.000 1.326 100 F HN 0.183 nan 8.300 nan 0.000 0.456 101 S N 1.295 117.043 115.700 0.079 0.000 2.475 101 S HA 0.682 5.152 4.470 -0.000 0.000 0.298 101 S C -0.848 173.781 174.600 0.048 0.000 1.119 101 S CA -0.735 57.456 58.200 -0.015 0.000 1.085 101 S CB 1.745 64.950 63.200 0.008 0.000 1.028 101 S HN 0.551 nan 8.310 nan 0.000 0.489 102 V N 3.160 123.069 119.914 -0.008 0.000 2.370 102 V HA 0.603 4.723 4.120 -0.000 0.000 0.279 102 V C 0.913 177.024 176.094 0.029 0.000 1.029 102 V CA -0.374 61.951 62.300 0.042 0.000 0.870 102 V CB 1.219 33.071 31.823 0.049 0.000 0.984 102 V HN 0.977 nan 8.190 nan 0.000 0.451 103 G N 3.403 112.226 108.800 0.039 0.000 2.537 103 G HA2 0.569 4.529 3.960 -0.000 0.000 0.297 103 G HA3 0.569 4.529 3.960 -0.000 0.000 0.297 103 G C 0.014 174.944 174.900 0.050 0.000 1.310 103 G CA -0.267 44.856 45.100 0.038 0.000 1.027 103 G HN 0.817 nan 8.290 nan 0.000 0.505 104 S N -1.148 114.581 115.700 0.049 0.000 2.616 104 S HA 0.703 5.173 4.470 -0.000 0.000 0.277 104 S C -0.236 174.406 174.600 0.071 0.000 1.234 104 S CA -0.620 57.612 58.200 0.053 0.000 1.028 104 S CB 2.203 65.426 63.200 0.037 0.000 0.988 104 S HN 0.710 nan 8.310 nan 0.000 0.522 124 P HA -0.124 nan 4.420 nan 0.000 0.217 124 P C 1.035 178.300 177.300 -0.059 0.000 1.151 124 P CA 1.166 64.238 63.100 -0.046 0.000 0.828 124 P CB 0.641 32.324 31.700 -0.028 0.000 0.788 125 E N 0.195 120.362 120.200 -0.055 0.000 2.150 125 E HA -0.146 4.204 4.350 -0.000 0.000 0.193 125 E C 1.656 178.200 176.600 -0.093 0.000 0.985 125 E CA 1.167 57.534 56.400 -0.054 0.000 0.814 125 E CB -0.777 28.903 29.700 -0.033 0.000 0.752 125 E HN 0.058 nan 8.360 nan 0.000 0.466 126 D N -0.419 119.892 120.400 -0.147 0.000 2.123 126 D HA -0.073 4.567 4.640 -0.000 0.000 0.200 126 D C 1.870 177.980 176.300 -0.317 0.000 0.976 126 D CA 0.672 54.492 54.000 -0.301 0.000 0.831 126 D CB -0.081 40.461 40.800 -0.431 0.000 0.974 126 D HN 0.243 nan 8.370 nan 0.000 0.469 127 L N 0.466 121.566 121.223 -0.205 0.000 2.131 127 L HA -0.137 4.203 4.340 -0.000 0.000 0.210 127 L C 2.404 179.218 176.870 -0.092 0.000 1.092 127 L CA 0.976 55.734 54.840 -0.137 0.000 0.759 127 L CB -0.209 41.803 42.059 -0.080 0.000 0.903 127 L HN -0.022 nan 8.230 nan 0.000 0.435 128 K N 0.269 120.622 120.400 -0.079 0.000 2.025 128 K HA -0.211 4.109 4.320 -0.000 0.000 0.207 128 K C 2.373 178.945 176.600 -0.046 0.000 1.049 128 K CA 1.155 57.413 56.287 -0.049 0.000 0.933 128 K CB -0.017 32.461 32.500 -0.037 0.000 0.714 128 K HN 0.099 nan 8.250 nan 0.000 0.438 129 R N 0.873 121.336 120.500 -0.062 0.000 2.080 129 R HA -0.146 4.194 4.340 -0.000 0.000 0.236 129 R C 2.254 178.529 176.300 -0.041 0.000 1.137 129 R CA 1.903 57.979 56.100 -0.039 0.000 0.943 129 R CB -0.467 29.808 30.300 -0.041 0.000 0.846 129 R HN 0.217 nan 8.270 nan 0.000 0.431 130 I N 1.049 121.556 120.570 -0.104 0.000 2.151 130 I HA -0.331 3.839 4.170 -0.000 0.000 0.243 130 I C 2.674 178.792 176.117 0.001 0.000 1.080 130 I CA 1.895 63.164 61.300 -0.052 0.000 1.339 130 I CB -0.419 37.527 38.000 -0.090 0.000 1.039 130 I HN 0.457 nan 8.210 nan 0.000 0.409 131 E N 1.030 121.222 120.200 -0.014 0.000 2.058 131 E HA -0.290 4.060 4.350 -0.000 0.000 0.194 131 E C 2.451 179.040 176.600 -0.019 0.000 0.997 131 E CA 1.320 57.715 56.400 -0.008 0.000 0.801 131 E CB -0.081 29.612 29.700 -0.013 0.000 0.746 131 E HN 0.297 nan 8.360 nan 0.000 0.450 132 R N 0.286 120.774 120.500 -0.020 0.000 2.081 132 R HA -0.152 4.188 4.340 -0.000 0.000 0.235 132 R C 2.148 178.422 176.300 -0.044 0.000 1.131 132 R CA 1.800 57.889 56.100 -0.019 0.000 0.960 132 R CB -0.066 30.233 30.300 -0.002 0.000 0.856 132 R HN 0.300 nan 8.270 nan 0.000 0.436 133 E N 0.345 120.506 120.200 -0.065 0.000 2.153 133 E HA -0.212 4.138 4.350 -0.000 0.000 0.194 133 E C 1.949 178.366 176.600 -0.306 0.000 0.988 133 E CA 0.952 57.214 56.400 -0.229 0.000 0.811 133 E CB -0.120 29.439 29.700 -0.235 0.000 0.746 133 E HN 0.178 nan 8.360 nan 0.000 0.466 134 L N 1.004 122.146 121.223 -0.134 0.000 2.056 134 L HA -0.075 4.265 4.340 -0.000 0.000 0.207 134 L C 2.217 179.048 176.870 -0.064 0.000 1.078 134 L CA 1.914 56.711 54.840 -0.073 0.000 0.749 134 L CB -0.513 41.545 42.059 -0.001 0.000 0.901 134 L HN 0.014 nan 8.230 nan 0.000 0.433 135 A N -0.784 122.001 122.820 -0.058 0.000 1.930 135 A HA -0.200 4.120 4.320 -0.000 0.000 0.217 135 A C 2.160 179.699 177.584 -0.075 0.000 1.175 135 A CA 1.700 53.711 52.037 -0.044 0.000 0.627 135 A CB -0.601 18.381 19.000 -0.031 0.000 0.815 135 A HN 0.614 nan 8.150 nan 0.000 0.443 136 E N -0.471 119.663 120.200 -0.111 0.000 2.077 136 E HA -0.232 4.118 4.350 -0.000 0.000 0.193 136 E C 2.297 178.740 176.600 -0.262 0.000 0.989 136 E CA 1.474 57.786 56.400 -0.148 0.000 0.800 136 E CB -0.177 29.462 29.700 -0.101 0.000 0.746 136 E HN 0.733 nan 8.360 nan 0.000 0.452 137 Q N -0.166 119.468 119.800 -0.276 0.000 2.123 137 Q HA -0.082 4.258 4.340 -0.000 0.000 0.199 137 Q C 2.221 178.109 176.000 -0.187 0.000 0.966 137 Q CA 1.410 57.006 55.803 -0.346 0.000 0.845 137 Q CB 0.086 28.781 28.738 -0.072 0.000 0.907 137 Q HN 0.200 nan 8.270 nan 0.000 0.439 138 T N 0.950 115.497 114.554 -0.011 0.000 2.708 138 T HA -0.183 4.167 4.350 -0.000 0.000 0.266 138 T C 1.897 176.630 174.700 0.055 0.000 1.037 138 T CA 1.311 63.474 62.100 0.105 0.000 1.146 138 T CB -0.279 68.631 68.868 0.070 0.000 0.865 138 T HN 0.388 nan 8.240 nan 0.000 0.435 139 A N 1.388 124.184 122.820 -0.040 0.000 1.902 139 A HA 0.169 4.489 4.320 -0.000 0.000 0.217 139 A C 2.650 180.189 177.584 -0.075 0.000 1.181 139 A CA 1.819 53.831 52.037 -0.043 0.000 0.623 139 A CB -1.105 17.856 19.000 -0.065 0.000 0.818 139 A HN 0.505 nan 8.150 nan 0.000 0.443 140 A N -1.224 121.452 122.820 -0.239 0.000 1.908 140 A HA -0.112 4.208 4.320 -0.000 0.000 0.218 140 A C 2.038 179.574 177.584 -0.081 0.000 1.181 140 A CA 1.651 53.484 52.037 -0.340 0.000 0.627 140 A CB -0.843 17.569 19.000 -0.980 0.000 0.818 140 A HN 0.568 nan 8.150 nan 0.000 0.445 141 Y N -0.355 119.997 120.300 0.087 0.000 2.421 141 Y HA -0.040 4.510 4.550 -0.000 0.000 0.292 141 Y C 2.381 178.360 175.900 0.132 0.000 1.136 141 Y CA 1.146 59.348 58.100 0.171 0.000 1.255 141 Y CB -0.249 38.326 38.460 0.192 0.000 0.991 141 Y HN 0.261 nan 8.280 nan 0.000 0.552 142 R N -0.056 120.584 120.500 0.232 0.000 2.310 142 R HA 0.050 4.390 4.340 -0.000 0.000 0.202 142 R C 0.830 177.238 176.300 0.179 0.000 0.933 142 R CA -0.162 56.048 56.100 0.183 0.000 1.054 142 R CB 0.132 30.508 30.300 0.127 0.000 0.985 142 R HN 0.038 nan 8.270 nan 0.000 0.489 143 R N 0.953 121.546 120.500 0.154 0.000 2.570 143 R HA -0.028 4.312 4.340 -0.000 0.000 0.277 143 R C -1.120 175.318 176.300 0.229 0.000 1.039 143 R CA 0.571 56.757 56.100 0.143 0.000 1.065 143 R CB 0.293 30.635 30.300 0.071 0.000 0.964 143 R HN -0.033 nan 8.270 nan 0.000 0.428 144 F N 4.324 124.306 119.950 0.053 0.000 2.824 144 F HA 0.188 4.715 4.527 0.000 0.000 0.375 144 F C -0.474 175.349 175.800 0.038 0.000 1.190 144 F CA -0.460 57.569 58.000 0.049 0.000 1.180 144 F CB 0.789 39.812 39.000 0.039 0.000 1.477 144 F HN 0.531 nan 8.300 nan 0.000 0.542 145 S N 4.000 119.598 115.700 -0.171 0.000 2.601 145 S HA 0.446 4.916 4.470 -0.000 0.000 0.271 145 S C -1.883 172.571 174.600 -0.243 0.000 1.305 145 S CA -1.077 57.049 58.200 -0.124 0.000 1.022 145 S CB 1.331 64.487 63.200 -0.074 0.000 0.940 145 S HN 0.466 nan 8.310 nan 0.000 0.525 146 P HA 0.139 nan 4.420 nan 0.000 0.231 146 P C 0.824 178.074 177.300 -0.083 0.000 1.168 146 P CA 0.373 63.420 63.100 -0.088 0.000 0.779 146 P CB -0.491 31.206 31.700 -0.005 0.000 0.844 147 G N 0.798 109.558 108.800 -0.067 0.000 2.527 147 G HA2 0.349 4.309 3.960 -0.000 0.000 0.248 147 G HA3 0.349 4.309 3.960 -0.000 0.000 0.248 147 G C -0.370 174.526 174.900 -0.006 0.000 1.231 147 G CA -0.457 44.631 45.100 -0.019 0.000 0.838 147 G HN 0.087 nan 8.290 nan 0.000 0.570 148 L N 2.191 123.437 121.223 0.039 0.000 2.326 148 L HA 0.262 4.602 4.340 -0.000 0.000 0.278 148 L C -1.760 175.167 176.870 0.095 0.000 1.092 148 L CA -1.596 53.286 54.840 0.070 0.000 0.810 148 L CB 1.379 43.492 42.059 0.089 0.000 1.153 148 L HN 0.319 nan 8.230 nan 0.000 0.439 149 P HA 0.004 nan 4.420 nan 0.000 0.266 149 P C 0.518 177.900 177.300 0.137 0.000 1.195 149 P CA -0.137 63.083 63.100 0.201 0.000 0.768 149 P CB 0.794 32.710 31.700 0.361 0.000 0.838 150 S N 1.670 117.437 115.700 0.112 0.000 2.382 150 S HA -0.092 4.378 4.470 -0.000 0.000 0.228 150 S C 0.670 175.318 174.600 0.079 0.000 1.027 150 S CA 0.656 58.901 58.200 0.076 0.000 0.991 150 S CB -0.675 62.559 63.200 0.056 0.000 0.823 150 S HN 0.685 nan 8.310 nan 0.000 0.469 151 N N -0.078 118.683 118.700 0.102 0.000 2.446 151 N HA 0.287 5.027 4.740 -0.000 0.000 0.272 151 N C -0.252 175.383 175.510 0.208 0.000 1.127 151 N CA -0.680 52.443 53.050 0.121 0.000 0.896 151 N CB 1.334 39.877 38.487 0.094 0.000 1.658 151 N HN 0.195 nan 8.380 nan 0.000 0.483 152 L N -0.320 121.020 121.223 0.195 0.000 2.357 152 L HA 0.314 4.654 4.340 -0.000 0.000 0.211 152 L C 1.246 178.307 176.870 0.317 0.000 1.075 152 L CA 0.351 55.332 54.840 0.236 0.000 0.830 152 L CB 0.060 42.152 42.059 0.054 0.000 0.996 152 L HN 0.504 nan 8.230 nan 0.000 0.467 153 M N 2.151 121.888 119.600 0.229 0.000 2.220 153 M HA 0.260 4.740 4.480 -0.000 0.000 0.343 153 M C -0.860 175.594 176.300 0.257 0.000 1.470 153 M CA -0.002 55.446 55.300 0.246 0.000 1.161 153 M CB 0.377 33.121 32.600 0.241 0.000 1.737 153 M HN 0.040 nan 8.290 nan 0.000 0.464 154 L N 4.198 125.619 121.223 0.331 0.000 2.357 154 L HA 0.379 4.719 4.340 -0.000 0.000 0.273 154 L C -0.043 176.964 176.870 0.229 0.000 1.080 154 L CA -0.969 54.036 54.840 0.275 0.000 0.803 154 L CB 1.052 43.354 42.059 0.405 0.000 1.174 154 L HN 0.598 nan 8.230 nan 0.000 0.443 155 D N 1.818 122.281 120.400 0.106 0.000 2.341 155 D HA 0.142 4.782 4.640 -0.000 0.000 0.245 155 D C -0.076 176.214 176.300 -0.017 0.000 1.106 155 D CA -0.239 53.788 54.000 0.045 0.000 0.905 155 D CB 0.844 41.626 40.800 -0.030 0.000 1.202 155 D HN 0.274 nan 8.370 nan 0.000 0.426 156 K N 2.432 122.826 120.400 -0.009 0.000 2.447 156 K HA 0.037 4.357 4.320 -0.000 0.000 0.281 156 K C -1.387 174.975 176.600 -0.397 0.000 1.031 156 K CA -0.851 55.351 56.287 -0.143 0.000 1.019 156 K CB 0.681 33.157 32.500 -0.040 0.000 0.918 156 K HN 0.242 nan 8.250 nan 0.000 0.476 157 P HA -0.097 nan 4.420 nan 0.000 0.223 157 P C 0.007 176.970 177.300 -0.562 0.000 1.151 157 P CA 0.761 63.467 63.100 -0.657 0.000 0.787 157 P CB 0.076 31.299 31.700 -0.795 0.000 0.788 158 V N -3.704 115.817 119.914 -0.655 0.000 2.876 158 V HA 0.496 4.616 4.120 -0.000 0.000 0.312 158 V C -0.714 175.182 176.094 -0.331 0.000 1.085 158 V CA -1.111 60.919 62.300 -0.451 0.000 0.945 158 V CB 2.202 33.784 31.823 -0.401 0.000 1.017 158 V HN -0.300 nan 8.190 nan 0.000 0.428 159 D N 3.272 123.567 120.400 -0.175 0.000 2.551 159 D HA 0.559 5.199 4.640 -0.000 0.000 0.223 159 D C 0.388 176.675 176.300 -0.022 0.000 1.144 159 D CA 0.804 54.756 54.000 -0.080 0.000 1.025 159 D CB 0.897 41.662 40.800 -0.057 0.000 1.085 159 D HN 1.118 nan 8.370 nan 0.000 0.506 160 G N 1.173 109.990 108.800 0.029 0.000 2.646 160 G HA2 0.464 4.424 3.960 -0.000 0.000 0.291 160 G HA3 0.464 4.424 3.960 -0.000 0.000 0.291 160 G C -3.170 171.888 174.900 0.263 0.000 1.445 160 G CA -1.157 44.016 45.100 0.123 0.000 0.814 160 G HN -0.090 nan 8.290 nan 0.000 0.495 161 P HA 0.381 nan 4.420 nan 0.000 0.271 161 P C -0.270 177.172 177.300 0.236 0.000 1.218 161 P CA -0.433 62.788 63.100 0.203 0.000 0.780 161 P CB 0.640 32.413 31.700 0.121 0.000 0.901 162 L N 1.352 122.646 121.223 0.118 0.000 2.456 162 L HA 0.213 4.553 4.340 -0.000 0.000 0.272 162 L C 1.514 178.353 176.870 -0.052 0.000 1.189 162 L CA 0.862 55.631 54.840 -0.118 0.000 0.846 162 L CB -0.108 41.865 42.059 -0.144 0.000 1.111 162 L HN 0.422 nan 8.230 nan 0.000 0.475 163 S N 0.510 116.159 115.700 -0.084 0.000 3.325 163 S HA 0.328 4.798 4.470 -0.000 0.000 0.174 163 S C 0.332 174.919 174.600 -0.022 0.000 0.791 163 S CA -0.224 57.969 58.200 -0.012 0.000 1.138 163 S CB 0.379 63.604 63.200 0.042 0.000 0.696 163 S HN 0.624 nan 8.310 nan 0.000 0.698 164 S N 3.686 119.384 115.700 -0.003 0.000 2.531 164 S HA 0.415 4.885 4.470 -0.000 0.000 0.279 164 S C -2.550 172.113 174.600 0.105 0.000 1.305 164 S CA -0.743 57.447 58.200 -0.015 0.000 1.058 164 S CB 0.917 64.001 63.200 -0.193 0.000 0.899 164 S HN 0.402 nan 8.310 nan 0.000 0.493 165 P HA 0.096 nan 4.420 nan 0.000 0.269 165 P C -0.055 177.489 177.300 0.405 0.000 1.215 165 P CA -0.355 62.859 63.100 0.189 0.000 0.780 165 P CB 0.070 31.834 31.700 0.106 0.000 0.898 166 F N 0.669 120.756 119.950 0.229 0.000 2.216 166 F HA -0.126 4.401 4.527 -0.000 0.000 0.154 166 F C 0.973 176.814 175.800 0.067 0.000 1.017 166 F CA 1.839 59.881 58.000 0.071 0.000 0.773 166 F CB -1.127 37.868 39.000 -0.008 0.000 0.745 166 F HN 0.564 nan 8.300 nan 0.000 0.795 180 H N 1.587 120.578 119.070 -0.133 0.000 3.160 180 H HA 0.203 4.759 4.556 -0.000 0.000 0.257 180 H C 0.853 176.078 175.328 -0.171 0.000 1.140 180 H CA 0.771 56.780 56.048 -0.064 0.000 1.492 180 H CB 0.758 30.511 29.762 -0.016 0.000 1.529 180 H HN 0.426 nan 8.280 nan 0.000 0.490 181 S N 2.473 118.051 115.700 -0.204 0.000 2.650 181 S HA 0.193 4.662 4.470 -0.000 0.000 0.219 181 S C 0.881 175.538 174.600 0.095 0.000 0.960 181 S CA 0.035 58.155 58.200 -0.133 0.000 0.925 181 S CB 0.597 63.793 63.200 -0.006 0.000 0.775 181 S HN 0.679 nan 8.310 nan 0.000 0.525 182 G N 0.229 108.955 108.800 -0.124 0.000 2.782 182 G HA2 0.573 4.533 3.960 -0.000 0.000 0.304 182 G HA3 0.573 4.533 3.960 -0.000 0.000 0.304 182 G C -2.011 172.720 174.900 -0.282 0.000 1.315 182 G CA -0.855 44.118 45.100 -0.211 0.000 0.791 182 G HN 0.365 nan 8.290 nan 0.000 0.519 183 L N 0.478 121.539 121.223 -0.270 0.000 2.322 183 L HA 0.724 5.064 4.340 -0.000 0.000 0.281 183 L C -1.173 175.700 176.870 0.005 0.000 1.014 183 L CA -0.697 54.106 54.840 -0.061 0.000 0.815 183 L CB 1.734 43.742 42.059 -0.084 0.000 1.247 183 L HN 0.363 nan 8.230 nan 0.000 0.421 184 D N 3.425 123.896 120.400 0.117 0.000 2.294 184 D HA 0.485 5.125 4.640 -0.000 0.000 0.250 184 D C -1.214 175.027 176.300 -0.099 0.000 1.058 184 D CA 0.533 54.658 54.000 0.208 0.000 0.950 184 D CB 1.121 42.112 40.800 0.318 0.000 1.158 184 D HN 0.324 nan 8.370 nan 0.000 0.453 185 F N 0.035 120.131 119.950 0.243 0.000 2.547 185 F HA 0.467 4.994 4.527 -0.000 0.000 0.316 185 F C 0.257 176.145 175.800 0.146 0.000 1.121 185 F CA -1.246 56.860 58.000 0.177 0.000 0.911 185 F CB 1.705 40.800 39.000 0.158 0.000 1.179 185 F HN 0.258 nan 8.300 nan 0.000 0.443 186 A N 3.705 126.685 122.820 0.266 0.000 2.797 186 A HA 0.571 4.891 4.320 -0.000 0.000 0.296 186 A C -0.569 177.114 177.584 0.166 0.000 1.580 186 A CA -0.248 51.895 52.037 0.176 0.000 1.277 186 A CB -0.894 18.174 19.000 0.115 0.000 1.101 186 A HN 0.704 nan 8.150 nan 0.000 0.562 187 V N 0.266 120.277 119.914 0.162 0.000 2.925 187 V HA 0.782 4.902 4.120 -0.000 0.000 0.311 187 V C -2.680 173.466 176.094 0.087 0.000 1.104 187 V CA -2.216 60.149 62.300 0.108 0.000 0.954 187 V CB 1.779 33.654 31.823 0.086 0.000 1.022 187 V HN 0.562 nan 8.190 nan 0.000 0.427 188 P HA 0.405 nan 4.420 nan 0.000 0.274 188 P C -0.104 177.222 177.300 0.043 0.000 1.246 188 P CA -0.068 63.061 63.100 0.047 0.000 0.795 188 P CB 0.889 32.608 31.700 0.031 0.000 1.006 189 A N 0.236 123.080 122.820 0.041 0.000 2.511 189 A HA 0.425 4.745 4.320 -0.000 0.000 0.242 189 A C 1.390 178.984 177.584 0.017 0.000 1.069 189 A CA 0.790 52.847 52.037 0.035 0.000 0.763 189 A CB -1.377 17.644 19.000 0.034 0.000 1.001 189 A HN 0.931 nan 8.150 nan 0.000 0.498 190 G N 1.679 110.484 108.800 0.008 0.000 2.213 190 G HA2 -0.200 3.760 3.960 -0.000 0.000 0.236 190 G HA3 -0.200 3.760 3.960 -0.000 0.000 0.236 190 G C 0.458 175.345 174.900 -0.021 0.000 0.991 190 G CA 0.298 45.394 45.100 -0.007 0.000 0.629 190 G HN 1.215 nan 8.290 nan 0.000 0.517 191 T N 3.985 118.527 114.554 -0.019 0.000 2.853 191 T HA 0.447 4.797 4.350 -0.000 0.000 0.298 191 T C -2.165 172.491 174.700 -0.073 0.000 0.978 191 T CA -0.045 62.030 62.100 -0.040 0.000 1.152 191 T CB 1.411 70.260 68.868 -0.031 0.000 0.914 191 T HN 0.168 nan 8.240 nan 0.000 0.539 192 P HA 0.273 nan 4.420 nan 0.000 0.271 192 P C -0.483 176.702 177.300 -0.190 0.000 1.220 192 P CA -0.247 62.777 63.100 -0.126 0.000 0.768 192 P CB 0.307 31.941 31.700 -0.111 0.000 0.848 193 I N 3.658 124.079 120.570 -0.248 0.000 2.321 193 I HA 0.284 4.454 4.170 -0.000 0.000 0.291 193 I C 0.650 176.512 176.117 -0.426 0.000 0.998 193 I CA -0.481 60.579 61.300 -0.400 0.000 1.227 193 I CB 0.891 38.581 38.000 -0.516 0.000 1.368 193 I HN 0.119 nan 8.210 nan 0.000 0.466 194 K N 4.613 124.752 120.400 -0.435 0.000 2.156 194 K HA 0.686 5.005 4.320 -0.000 0.000 0.254 194 K C -0.292 176.083 176.600 -0.374 0.000 0.950 194 K CA -0.741 55.344 56.287 -0.335 0.000 0.849 194 K CB 1.920 34.276 32.500 -0.240 0.000 1.100 194 K HN 0.675 nan 8.250 nan 0.000 0.434 195 A N 3.549 126.226 122.820 -0.238 0.000 2.524 195 A HA 0.148 4.468 4.320 -0.000 0.000 0.250 195 A C -1.795 175.730 177.584 -0.099 0.000 1.078 195 A CA -0.931 51.036 52.037 -0.117 0.000 0.761 195 A CB -0.188 18.800 19.000 -0.020 0.000 1.012 195 A HN 0.499 nan 8.150 nan 0.000 0.500 196 P HA 0.093 nan 4.420 nan 0.000 0.221 196 P C 0.322 177.551 177.300 -0.118 0.000 1.150 196 P CA 1.764 64.802 63.100 -0.104 0.000 0.800 196 P CB 0.288 31.959 31.700 -0.047 0.000 0.787 197 A N -1.539 121.166 122.820 -0.191 0.000 2.593 197 A HA 0.730 5.050 4.320 -0.000 0.000 0.290 197 A C -0.886 176.709 177.584 0.018 0.000 1.126 197 A CA -0.465 51.453 52.037 -0.199 0.000 0.695 197 A CB 0.652 19.346 19.000 -0.510 0.000 1.290 197 A HN 0.064 nan 8.150 nan 0.000 0.414 198 A N -0.730 122.126 122.820 0.059 0.000 2.406 198 A HA 0.738 5.057 4.320 -0.000 0.000 0.243 198 A C 0.755 178.463 177.584 0.206 0.000 1.082 198 A CA 0.744 52.843 52.037 0.104 0.000 0.786 198 A CB 0.038 19.075 19.000 0.062 0.000 1.029 198 A HN 2.676 nan 8.150 nan 0.000 0.495 199 G N -0.229 108.640 108.800 0.115 0.000 2.321 199 G HA2 0.438 4.398 3.960 -0.000 0.000 0.296 199 G HA3 0.438 4.398 3.960 -0.000 0.000 0.296 199 G C -1.250 173.656 174.900 0.009 0.000 1.287 199 G CA -0.374 44.762 45.100 0.059 0.000 0.846 199 G HN 0.827 nan 8.290 nan 0.000 0.508 200 K N 0.161 120.549 120.400 -0.020 0.000 2.206 200 K HA 0.611 4.931 4.320 -0.000 0.000 0.264 200 K C -0.282 176.309 176.600 -0.015 0.000 0.967 200 K CA -0.631 55.648 56.287 -0.013 0.000 0.844 200 K CB 1.839 34.333 32.500 -0.010 0.000 1.099 200 K HN 0.297 nan 8.250 nan 0.000 0.441 201 V N 7.379 127.293 119.914 0.000 0.000 2.400 201 V HA -0.003 4.117 4.120 -0.000 0.000 0.263 201 V C 1.149 177.252 176.094 0.014 0.000 1.026 201 V CA 0.291 62.602 62.300 0.019 0.000 1.077 201 V CB -0.451 31.383 31.823 0.018 0.000 1.054 201 V HN 0.754 nan 8.190 nan 0.000 0.477 202 I N 2.544 123.128 120.570 0.023 0.000 3.941 202 I HA 0.443 4.613 4.170 -0.000 0.000 0.321 202 I C 0.152 176.238 176.117 -0.052 0.000 1.284 202 I CA 0.549 61.841 61.300 -0.013 0.000 1.226 202 I CB 0.554 38.539 38.000 -0.024 0.000 1.045 202 I HN 0.454 nan 8.210 nan 0.000 0.420 203 L N 1.371 122.589 121.223 -0.009 0.000 2.565 203 L HA 0.638 4.978 4.340 -0.000 0.000 0.261 203 L C -1.554 175.367 176.870 0.085 0.000 0.932 203 L CA -0.472 54.332 54.840 -0.060 0.000 0.878 203 L CB 2.386 44.202 42.059 -0.405 0.000 1.333 203 L HN 0.053 nan 8.230 nan 0.000 0.409 204 I N 3.134 123.722 120.570 0.030 0.000 2.608 204 I HA 0.881 5.051 4.170 -0.000 0.000 0.295 204 I C 0.114 176.171 176.117 -0.100 0.000 1.049 204 I CA -0.501 60.805 61.300 0.010 0.000 1.063 204 I CB 2.303 40.295 38.000 -0.013 0.000 1.248 204 I HN 0.745 nan 8.210 nan 0.000 0.424 205 G N 2.282 110.909 108.800 -0.289 0.000 2.692 205 G HA2 0.436 4.396 3.960 -0.000 0.000 0.291 205 G HA3 0.436 4.396 3.960 -0.000 0.000 0.291 205 G C -2.202 172.262 174.900 -0.727 0.000 1.423 205 G CA -0.226 44.418 45.100 -0.760 0.000 0.843 205 G HN 0.440 nan 8.290 nan 0.000 0.486 206 D N 0.036 120.061 120.400 -0.626 0.000 2.408 206 D HA 0.439 5.079 4.640 -0.000 0.000 0.261 206 D C -1.026 175.177 176.300 -0.163 0.000 1.190 206 D CA -0.287 53.524 54.000 -0.315 0.000 0.910 206 D CB 0.437 41.154 40.800 -0.138 0.000 1.097 206 D HN 0.130 nan 8.370 nan 0.000 0.522 207 Y N 1.365 121.695 120.300 0.050 0.000 2.403 207 Y HA 0.243 4.793 4.550 -0.000 0.000 0.323 207 Y C 1.289 177.231 175.900 0.070 0.000 1.226 207 Y CA -1.211 56.938 58.100 0.080 0.000 1.235 207 Y CB 0.535 39.062 38.460 0.111 0.000 1.248 207 Y HN 0.226 nan 8.280 nan 0.000 0.489 208 F N 0.404 120.413 119.950 0.098 0.000 2.095 208 F HA -0.224 4.303 4.527 -0.000 0.000 0.298 208 F C 1.371 177.073 175.800 -0.163 0.000 1.104 208 F CA 1.827 59.741 58.000 -0.142 0.000 1.232 208 F CB -0.178 38.592 39.000 -0.383 0.000 0.987 208 F HN 0.422 nan 8.300 nan 0.000 0.475 209 F N 0.071 120.196 119.950 0.292 0.000 2.188 209 F HA 0.002 4.529 4.527 -0.000 0.000 0.289 209 F C 2.188 178.078 175.800 0.150 0.000 1.082 209 F CA 0.945 59.060 58.000 0.192 0.000 1.282 209 F CB -1.129 38.005 39.000 0.224 0.000 1.060 209 F HN -0.136 nan 8.300 nan 0.000 0.493 210 N N -0.076 118.801 118.700 0.295 0.000 2.463 210 N HA 0.139 4.879 4.740 -0.000 0.000 0.181 210 N C 1.359 176.783 175.510 -0.143 0.000 1.078 210 N CA 0.955 53.985 53.050 -0.033 0.000 0.902 210 N CB -0.227 38.313 38.487 0.089 0.000 0.970 210 N HN 0.355 nan 8.380 nan 0.000 0.451 211 G N 1.164 110.007 108.800 0.072 0.000 2.552 211 G HA2 -0.338 3.622 3.960 -0.000 0.000 0.265 211 G HA3 -0.338 3.622 3.960 -0.000 0.000 0.265 211 G C -0.502 174.375 174.900 -0.037 0.000 1.234 211 G CA -0.264 44.859 45.100 0.039 0.000 0.944 211 G HN 0.307 nan 8.290 nan 0.000 0.568 212 K N 1.265 121.644 120.400 -0.036 0.000 2.383 212 K HA 0.465 4.785 4.320 -0.000 0.000 0.286 212 K C -0.328 176.246 176.600 -0.044 0.000 1.051 212 K CA 0.612 56.858 56.287 -0.069 0.000 0.974 212 K CB 0.574 33.055 32.500 -0.032 0.000 0.968 212 K HN 0.488 nan 8.250 nan 0.000 0.475 213 T N 1.489 116.004 114.554 -0.065 0.000 2.886 213 T HA 0.303 4.653 4.350 -0.000 0.000 0.292 213 T C -1.335 173.430 174.700 0.107 0.000 1.012 213 T CA -0.701 61.428 62.100 0.047 0.000 0.982 213 T CB 1.923 70.899 68.868 0.180 0.000 1.018 213 T HN 0.298 nan 8.240 nan 0.000 0.451 214 V N 4.120 124.127 119.914 0.155 0.000 2.577 214 V HA 0.707 4.827 4.120 -0.000 0.000 0.303 214 V C -1.752 174.460 176.094 0.196 0.000 1.042 214 V CA -0.868 61.551 62.300 0.199 0.000 0.872 214 V CB 1.008 32.913 31.823 0.136 0.000 0.998 214 V HN 0.870 nan 8.190 nan 0.000 0.423 215 F N 5.322 125.295 119.950 0.038 0.000 2.427 215 F HA 0.660 5.187 4.527 -0.000 0.000 0.346 215 F C 0.054 175.834 175.800 -0.033 0.000 1.120 215 F CA -0.756 57.233 58.000 -0.017 0.000 1.033 215 F CB 2.170 41.110 39.000 -0.099 0.000 1.126 215 F HN 0.262 nan 8.300 nan 0.000 0.462 216 V N 2.597 122.543 119.914 0.054 0.000 2.378 216 V HA 0.158 4.278 4.120 -0.000 0.000 0.288 216 V C -0.705 175.185 176.094 -0.340 0.000 1.016 216 V CA -0.810 61.431 62.300 -0.100 0.000 0.840 216 V CB 1.513 33.288 31.823 -0.079 0.000 0.994 216 V HN 0.570 nan 8.190 nan 0.000 0.431 217 D N 3.230 123.503 120.400 -0.211 0.000 2.352 217 D HA 0.146 4.786 4.640 -0.000 0.000 0.245 217 D C 1.129 177.283 176.300 -0.244 0.000 1.224 217 D CA -0.013 53.867 54.000 -0.200 0.000 0.879 217 D CB 0.591 41.353 40.800 -0.062 0.000 1.057 217 D HN 0.554 nan 8.370 nan 0.000 0.491 218 H N 3.127 122.156 119.070 -0.069 0.000 2.547 218 H HA 0.269 4.825 4.556 -0.000 0.000 0.272 218 H C 1.217 176.559 175.328 0.023 0.000 0.989 218 H CA 0.797 56.809 56.048 -0.061 0.000 1.214 218 H CB 0.218 29.846 29.762 -0.223 0.000 1.389 218 H HN 0.585 nan 8.280 nan 0.000 0.577 219 G N 0.560 109.408 108.800 0.079 0.000 2.592 219 G HA2 -0.109 3.851 3.960 -0.000 0.000 0.685 219 G HA3 -0.109 3.851 3.960 -0.000 0.000 0.685 219 G C -0.593 174.253 174.900 -0.090 0.000 1.278 219 G CA -0.561 44.532 45.100 -0.012 0.000 0.822 219 G HN 0.223 nan 8.290 nan 0.000 0.652 220 Q N -0.818 118.730 119.800 -0.420 0.000 2.435 220 Q HA -0.157 4.183 4.340 -0.000 0.000 0.312 220 Q C 1.670 177.408 176.000 -0.437 0.000 1.333 220 Q CA 2.233 57.444 55.803 -0.986 0.000 0.883 220 Q CB -1.423 26.961 28.738 -0.590 0.000 1.170 220 Q HN 2.855 nan 8.270 nan 0.000 0.443 221 G N -0.461 108.254 108.800 -0.141 0.000 2.179 221 G HA2 -0.359 3.601 3.960 -0.000 0.000 0.260 221 G HA3 -0.359 3.601 3.960 -0.000 0.000 0.260 221 G C -0.283 174.780 174.900 0.272 0.000 0.977 221 G CA 0.157 45.390 45.100 0.222 0.000 0.641 221 G HN 0.503 nan 8.290 nan 0.000 0.533 222 F N 2.202 122.182 119.950 0.049 0.000 2.439 222 F HA 0.700 5.227 4.527 -0.000 0.000 0.356 222 F C 0.182 176.049 175.800 0.112 0.000 1.161 222 F CA -1.996 56.050 58.000 0.078 0.000 1.151 222 F CB -0.114 38.937 39.000 0.085 0.000 1.222 222 F HN 0.086 nan 8.300 nan 0.000 0.558 223 I N 4.361 124.980 120.570 0.081 0.000 2.533 223 I HA 0.251 4.421 4.170 -0.000 0.000 0.290 223 I C -0.344 175.714 176.117 -0.098 0.000 1.056 223 I CA -0.538 60.726 61.300 -0.060 0.000 1.057 223 I CB 2.128 40.236 38.000 0.181 0.000 1.240 223 I HN 0.285 nan 8.210 nan 0.000 0.423 224 S N 6.658 122.238 115.700 -0.200 0.000 2.489 224 S HA 0.611 5.081 4.470 -0.000 0.000 0.291 224 S C -0.490 173.956 174.600 -0.258 0.000 1.151 224 S CA -0.556 57.597 58.200 -0.079 0.000 1.082 224 S CB 1.439 64.794 63.200 0.257 0.000 1.019 224 S HN 0.478 nan 8.310 nan 0.000 0.492 225 M N 3.689 123.027 119.600 -0.437 0.000 2.465 225 M HA 0.597 5.077 4.480 -0.000 0.000 0.316 225 M C -2.328 173.589 176.300 -0.638 0.000 1.121 225 M CA -0.650 54.280 55.300 -0.618 0.000 0.934 225 M CB 0.981 33.078 32.600 -0.840 0.000 1.692 225 M HN 0.587 nan 8.290 nan 0.000 0.444 226 F N 3.499 123.418 119.950 -0.052 0.000 2.556 226 F HA 0.679 5.206 4.527 -0.000 0.000 0.314 226 F C 0.117 175.914 175.800 -0.005 0.000 1.106 226 F CA -0.494 57.530 58.000 0.041 0.000 0.911 226 F CB 1.671 40.669 39.000 -0.002 0.000 1.190 226 F HN 0.833 nan 8.300 nan 0.000 0.448 227 C N -0.145 119.257 119.300 0.170 0.000 3.213 227 C HA 0.602 5.062 4.460 -0.000 0.000 0.319 227 C C -0.079 174.889 174.990 -0.037 0.000 1.386 227 C CA -0.771 58.227 59.018 -0.034 0.000 1.494 227 C CB 1.700 29.307 27.740 -0.222 0.000 1.905 227 C HN 1.047 nan 8.230 nan 0.000 0.456 228 H N -1.473 117.630 119.070 0.056 0.000 2.899 228 H HA -0.133 4.423 4.556 -0.000 0.000 0.282 228 H C -0.335 175.022 175.328 0.049 0.000 1.198 228 H CA 0.887 56.961 56.048 0.045 0.000 1.140 228 H CB -1.655 28.122 29.762 0.025 0.000 1.317 228 H HN 0.634 nan 8.280 nan 0.000 0.375 229 L N 1.224 122.509 121.223 0.104 0.000 2.461 229 L HA 0.015 4.355 4.340 -0.000 0.000 0.272 229 L C 1.913 178.812 176.870 0.049 0.000 1.197 229 L CA 1.242 56.121 54.840 0.066 0.000 0.836 229 L CB 0.839 42.915 42.059 0.027 0.000 1.105 229 L HN 0.336 nan 8.230 nan 0.000 0.477 230 S N 0.534 116.254 115.700 0.034 0.000 2.425 230 S HA 0.098 4.568 4.470 -0.000 0.000 0.225 230 S C 0.702 175.303 174.600 0.002 0.000 1.024 230 S CA 0.364 58.576 58.200 0.021 0.000 0.951 230 S CB 0.183 63.394 63.200 0.018 0.000 0.796 230 S HN 0.507 nan 8.310 nan 0.000 0.498 231 K N 0.497 120.891 120.400 -0.009 0.000 2.525 231 K HA 0.513 4.833 4.320 -0.000 0.000 0.254 231 K C -1.983 174.598 176.600 -0.031 0.000 0.934 231 K CA -0.443 55.831 56.287 -0.021 0.000 0.802 231 K CB 2.168 34.654 32.500 -0.024 0.000 1.295 231 K HN 0.217 nan 8.250 nan 0.000 0.433 232 I N 2.971 123.522 120.570 -0.032 0.000 2.354 232 I HA 0.172 4.342 4.170 -0.000 0.000 0.292 232 I C 0.433 176.527 176.117 -0.040 0.000 0.989 232 I CA -0.306 60.971 61.300 -0.038 0.000 1.188 232 I CB 1.407 39.388 38.000 -0.031 0.000 1.342 232 I HN 0.449 nan 8.210 nan 0.000 0.457 233 D N 4.559 124.930 120.400 -0.049 0.000 2.369 233 D HA 0.084 4.724 4.640 -0.000 0.000 0.211 233 D C 0.264 176.539 176.300 -0.042 0.000 1.077 233 D CA 0.488 54.460 54.000 -0.047 0.000 0.842 233 D CB 0.609 41.374 40.800 -0.058 0.000 0.947 233 D HN 0.305 nan 8.370 nan 0.000 0.509 234 V N -2.337 117.555 119.914 -0.038 0.000 3.019 234 V HA 0.572 4.692 4.120 -0.000 0.000 0.317 234 V C -0.047 176.035 176.094 -0.021 0.000 1.094 234 V CA -1.035 61.247 62.300 -0.029 0.000 1.000 234 V CB 2.478 34.284 31.823 -0.029 0.000 1.060 234 V HN -0.314 nan 8.190 nan 0.000 0.443 235 K N 1.158 121.549 120.400 -0.016 0.000 2.166 235 K HA 0.622 4.942 4.320 -0.000 0.000 0.245 235 K C -0.945 175.649 176.600 -0.008 0.000 0.967 235 K CA -1.003 55.276 56.287 -0.013 0.000 0.863 235 K CB 2.022 34.514 32.500 -0.013 0.000 1.107 235 K HN 0.656 nan 8.250 nan 0.000 0.436 236 L N 1.203 122.421 121.223 -0.009 0.000 2.499 236 L HA 0.110 4.450 4.340 -0.000 0.000 0.273 236 L C 1.023 177.888 176.870 -0.007 0.000 1.195 236 L CA 1.824 56.660 54.840 -0.007 0.000 0.882 236 L CB 0.016 42.069 42.059 -0.012 0.000 1.133 236 L HN 0.958 nan 8.230 nan 0.000 0.483 237 G N 2.463 111.259 108.800 -0.006 0.000 2.199 237 G HA2 -0.330 3.630 3.960 -0.000 0.000 0.254 237 G HA3 -0.330 3.630 3.960 -0.000 0.000 0.254 237 G C 0.382 175.279 174.900 -0.005 0.000 0.982 237 G CA 0.401 45.498 45.100 -0.006 0.000 0.632 237 G HN 0.829 nan 8.290 nan 0.000 0.529 238 Q N 0.721 120.518 119.800 -0.005 0.000 2.332 238 Q HA 0.444 4.784 4.340 -0.000 0.000 0.263 238 Q C 0.209 176.207 176.000 -0.004 0.000 0.979 238 Q CA 0.042 55.841 55.803 -0.006 0.000 0.885 238 Q CB 0.257 28.990 28.738 -0.009 0.000 1.218 238 Q HN 0.571 nan 8.270 nan 0.000 0.405 239 Q N 2.414 122.213 119.800 -0.002 0.000 2.274 239 Q HA 0.410 4.750 4.340 -0.000 0.000 0.256 239 Q C -0.863 175.137 176.000 0.001 0.000 0.927 239 Q CA -0.638 55.166 55.803 0.002 0.000 0.939 239 Q CB 1.622 30.363 28.738 0.005 0.000 1.201 239 Q HN 0.545 nan 8.270 nan 0.000 0.426 240 V N 0.237 120.154 119.914 0.005 0.000 2.628 240 V HA 0.712 4.832 4.120 -0.000 0.000 0.306 240 V C -2.545 173.554 176.094 0.009 0.000 1.045 240 V CA -2.634 59.665 62.300 -0.001 0.000 0.905 240 V CB 1.487 33.304 31.823 -0.010 0.000 0.997 240 V HN 0.617 nan 8.190 nan 0.000 0.436 241 P HA 0.268 nan 4.420 nan 0.000 0.276 241 P C -0.440 176.858 177.300 -0.003 0.000 1.252 241 P CA -0.696 62.405 63.100 0.002 0.000 0.802 241 P CB 0.791 32.486 31.700 -0.008 0.000 1.035 242 R N 0.378 120.878 120.500 -0.000 0.000 2.504 242 R HA 0.191 4.531 4.340 -0.000 0.000 0.291 242 R C 1.152 177.430 176.300 -0.037 0.000 0.974 242 R CA 1.483 57.572 56.100 -0.018 0.000 1.077 242 R CB -1.052 29.241 30.300 -0.012 0.000 0.926 242 R HN 0.868 nan 8.270 nan 0.000 0.407 243 G N 2.486 111.248 108.800 -0.064 0.000 2.217 243 G HA2 -0.255 3.705 3.960 -0.000 0.000 0.246 243 G HA3 -0.255 3.705 3.960 -0.000 0.000 0.246 243 G C 0.395 175.241 174.900 -0.089 0.000 0.990 243 G CA -0.119 44.932 45.100 -0.081 0.000 0.627 243 G HN 0.975 nan 8.290 nan 0.000 0.522 244 G N 0.011 108.766 108.800 -0.075 0.000 2.340 244 G HA2 0.504 4.464 3.960 -0.000 0.000 0.245 244 G HA3 0.504 4.464 3.960 -0.000 0.000 0.245 244 G C 0.386 175.219 174.900 -0.111 0.000 1.294 244 G CA 0.435 45.490 45.100 -0.075 0.000 0.896 244 G HN 1.036 nan 8.290 nan 0.000 0.522 245 V N 4.399 124.250 119.914 -0.106 0.000 2.439 245 V HA 0.035 4.155 4.120 -0.000 0.000 0.271 245 V C 1.395 177.410 176.094 -0.132 0.000 1.040 245 V CA 0.013 62.234 62.300 -0.133 0.000 1.002 245 V CB 0.923 32.682 31.823 -0.107 0.000 1.000 245 V HN 0.700 nan 8.190 nan 0.000 0.477 246 L N 4.177 125.288 121.223 -0.186 0.000 2.307 246 L HA 0.443 4.783 4.340 -0.000 0.000 0.211 246 L C 1.212 177.999 176.870 -0.138 0.000 1.099 246 L CA 0.986 55.725 54.840 -0.169 0.000 0.816 246 L CB -0.152 41.752 42.059 -0.259 0.000 0.952 246 L HN 0.888 nan 8.230 nan 0.000 0.455 247 G N -0.535 108.174 108.800 -0.153 0.000 2.368 247 G HA2 0.179 4.139 3.960 -0.000 0.000 0.269 247 G HA3 0.179 4.139 3.960 -0.000 0.000 0.269 247 G C -1.918 172.911 174.900 -0.119 0.000 1.291 247 G CA -0.752 44.282 45.100 -0.111 0.000 0.903 247 G HN -0.178 nan 8.290 nan 0.000 0.483 248 K N -0.240 120.112 120.400 -0.080 0.000 2.427 248 K HA 0.689 5.009 4.320 -0.000 0.000 0.252 248 K C 0.043 176.626 176.600 -0.029 0.000 0.931 248 K CA -0.609 55.642 56.287 -0.061 0.000 0.793 248 K CB 2.111 34.587 32.500 -0.040 0.000 1.211 248 K HN 0.571 nan 8.250 nan 0.000 0.426 249 V N 2.466 122.369 119.914 -0.018 0.000 2.788 249 V HA 0.378 4.498 4.120 -0.000 0.000 0.307 249 V C 0.978 177.103 176.094 0.051 0.000 1.069 249 V CA 1.120 63.439 62.300 0.032 0.000 1.173 249 V CB 0.563 32.413 31.823 0.044 0.000 0.925 249 V HN 0.926 nan 8.190 nan 0.000 0.492 250 G N 2.528 111.381 108.800 0.088 0.000 2.846 250 G HA2 0.660 4.620 3.960 -0.000 0.000 0.299 250 G HA3 0.660 4.620 3.960 -0.000 0.000 0.299 250 G C -0.419 174.553 174.900 0.120 0.000 1.242 250 G CA 0.048 45.200 45.100 0.086 0.000 0.800 250 G HN 1.046 nan 8.290 nan 0.000 0.538 251 A N 0.027 122.909 122.820 0.103 0.000 2.568 251 A HA 0.575 4.895 4.320 -0.000 0.000 0.287 251 A C 0.798 178.445 177.584 0.105 0.000 0.967 251 A CA 0.887 52.978 52.037 0.091 0.000 1.004 251 A CB -0.605 18.426 19.000 0.052 0.000 1.233 251 A HN 1.371 nan 8.150 nan 0.000 0.513 252 T N -2.372 112.271 114.554 0.149 0.000 2.860 252 T HA 0.543 4.893 4.350 -0.000 0.000 0.299 252 T C 1.069 175.905 174.700 0.226 0.000 1.045 252 T CA 0.543 62.720 62.100 0.128 0.000 1.071 252 T CB 1.147 70.063 68.868 0.080 0.000 0.985 252 T HN 2.075 nan 8.240 nan 0.000 0.537 253 G N 1.647 110.513 108.800 0.109 0.000 2.525 253 G HA2 -0.223 3.737 3.960 -0.000 0.000 0.248 253 G HA3 -0.223 3.737 3.960 -0.000 0.000 0.248 253 G C -0.300 174.635 174.900 0.059 0.000 1.238 253 G CA -0.384 44.769 45.100 0.087 0.000 0.926 253 G HN 0.945 nan 8.290 nan 0.000 0.574 254 R N 1.228 121.809 120.500 0.135 0.000 3.235 254 R HA 0.553 4.893 4.340 -0.000 0.000 0.232 254 R C 0.297 176.663 176.300 0.110 0.000 1.475 254 R CA 0.589 56.753 56.100 0.105 0.000 1.405 254 R CB 0.134 30.550 30.300 0.192 0.000 1.266 254 R HN 0.983 nan 8.270 nan 0.000 0.650 255 A N 0.734 123.560 122.820 0.011 0.000 2.435 255 A HA 0.378 4.698 4.320 -0.000 0.000 0.304 255 A C -0.210 177.351 177.584 -0.038 0.000 1.064 255 A CA -0.581 51.405 52.037 -0.084 0.000 0.727 255 A CB 2.006 20.863 19.000 -0.238 0.000 1.284 255 A HN 0.252 nan 8.150 nan 0.000 0.415 256 T N 1.395 115.918 114.554 -0.051 0.000 3.262 256 T HA 0.552 4.902 4.350 -0.000 0.000 0.374 256 T C 0.502 175.185 174.700 -0.029 0.000 1.504 256 T CA 1.045 63.125 62.100 -0.034 0.000 1.158 256 T CB -1.188 67.658 68.868 -0.036 0.000 1.157 256 T HN 2.611 nan 8.240 nan 0.000 0.644 257 G N 5.211 114.006 108.800 -0.008 0.000 2.757 257 G HA2 -0.092 3.867 3.960 -0.000 0.000 0.638 257 G HA3 -0.092 3.867 3.960 -0.000 0.000 0.638 257 G C -2.970 171.951 174.900 0.035 0.000 1.344 257 G CA -1.102 44.004 45.100 0.010 0.000 0.855 257 G HN 0.600 nan 8.290 nan 0.000 0.537 258 P HA 0.216 nan 4.420 nan 0.000 0.263 258 P C -0.322 177.082 177.300 0.174 0.000 1.195 258 P CA 0.624 63.785 63.100 0.102 0.000 0.762 258 P CB 0.269 32.021 31.700 0.086 0.000 0.799 259 H N 3.727 122.840 119.070 0.072 0.000 2.917 259 H HA 0.366 4.922 4.556 -0.000 0.000 0.279 259 H C -0.804 174.682 175.328 0.263 0.000 1.211 259 H CA -1.087 55.029 56.048 0.113 0.000 1.534 259 H CB 0.589 30.312 29.762 -0.065 0.000 1.581 259 H HN 0.212 nan 8.280 nan 0.000 0.510 260 M N 4.891 124.721 119.600 0.383 0.000 2.266 260 M HA 0.139 4.619 4.480 -0.000 0.000 0.340 260 M C -1.401 175.182 176.300 0.472 0.000 1.486 260 M CA 0.154 55.671 55.300 0.362 0.000 1.209 260 M CB -0.728 32.073 32.600 0.335 0.000 1.714 260 M HN 0.640 nan 8.290 nan 0.000 0.459 261 H N 4.181 123.409 119.070 0.264 0.000 2.489 261 H HA 0.562 5.118 4.556 -0.000 0.000 0.343 261 H C -2.256 173.291 175.328 0.364 0.000 1.086 261 H CA -0.475 55.735 56.048 0.270 0.000 1.198 261 H CB 0.862 30.633 29.762 0.015 0.000 1.490 261 H HN 0.813 nan 8.280 nan 0.000 0.504 262 W N 6.488 127.646 121.300 -0.237 0.000 2.619 262 W HA 0.421 5.081 4.660 -0.000 0.000 0.327 262 W C -1.710 174.590 176.519 -0.366 0.000 1.027 262 W CA -1.022 56.175 57.345 -0.246 0.000 1.233 262 W CB 1.042 30.542 29.460 0.066 0.000 1.370 262 W HN 0.552 nan 8.180 nan 0.000 0.453 263 N N 3.848 122.394 118.700 -0.257 0.000 2.443 263 N HA 0.572 5.312 4.740 -0.000 0.000 0.295 263 N C -1.383 173.814 175.510 -0.522 0.000 1.076 263 N CA -0.492 52.362 53.050 -0.326 0.000 0.919 263 N CB 2.359 40.811 38.487 -0.058 0.000 1.176 263 N HN 0.151 nan 8.380 nan 0.000 0.487 264 V N 0.629 120.219 119.914 -0.541 0.000 2.487 264 V HA 0.448 4.568 4.120 -0.000 0.000 0.298 264 V C -0.104 175.843 176.094 -0.245 0.000 1.028 264 V CA -0.603 61.421 62.300 -0.459 0.000 0.860 264 V CB 1.702 33.100 31.823 -0.709 0.000 0.991 264 V HN 0.650 nan 8.190 nan 0.000 0.427 265 S N 5.097 120.738 115.700 -0.099 0.000 2.513 265 S HA 0.865 5.335 4.470 -0.000 0.000 0.299 265 S C -1.189 173.488 174.600 0.128 0.000 1.087 265 S CA -0.498 57.677 58.200 -0.041 0.000 1.012 265 S CB 1.117 64.261 63.200 -0.093 0.000 1.044 265 S HN 0.589 nan 8.310 nan 0.000 0.485 266 L N 4.568 125.862 121.223 0.119 0.000 2.410 266 L HA 0.515 4.855 4.340 -0.000 0.000 0.270 266 L C 0.040 177.005 176.870 0.158 0.000 0.983 266 L CA -0.798 54.142 54.840 0.167 0.000 0.822 266 L CB 1.809 43.938 42.059 0.117 0.000 1.285 266 L HN 1.013 nan 8.230 nan 0.000 0.409 267 N N 1.707 120.529 118.700 0.203 0.000 2.707 267 N HA -0.283 4.457 4.740 -0.000 0.000 0.253 267 N C 0.088 175.694 175.510 0.160 0.000 0.998 267 N CA 1.053 54.220 53.050 0.194 0.000 0.751 267 N CB -1.281 37.314 38.487 0.180 0.000 0.920 267 N HN 0.940 nan 8.380 nan 0.000 0.539 268 D N -2.176 118.318 120.400 0.157 0.000 2.772 268 D HA -0.185 4.455 4.640 -0.000 0.000 0.233 268 D C -0.344 175.983 176.300 0.046 0.000 1.143 268 D CA 1.458 55.525 54.000 0.112 0.000 0.700 268 D CB -1.217 39.659 40.800 0.126 0.000 1.076 268 D HN 0.959 nan 8.370 nan 0.000 0.430 269 A N 0.947 123.790 122.820 0.039 0.000 2.332 269 A HA 0.737 5.057 4.320 -0.000 0.000 0.300 269 A C 0.083 177.652 177.584 -0.024 0.000 1.153 269 A CA -0.706 51.350 52.037 0.032 0.000 0.764 269 A CB 1.026 20.095 19.000 0.115 0.000 1.174 269 A HN 0.141 nan 8.150 nan 0.000 0.467 270 R N 0.596 121.056 120.500 -0.065 0.000 2.449 270 R HA 0.391 4.731 4.340 -0.000 0.000 0.296 270 R C 0.210 176.556 176.300 0.077 0.000 1.047 270 R CA 0.521 56.591 56.100 -0.050 0.000 1.018 270 R CB 0.522 30.809 30.300 -0.021 0.000 0.962 270 R HN 0.766 nan 8.270 nan 0.000 0.428 271 V N -1.056 118.784 119.914 -0.124 0.000 3.126 271 V HA 0.458 4.578 4.120 -0.000 0.000 0.314 271 V C -0.405 175.085 176.094 -1.006 0.000 1.138 271 V CA -1.257 60.817 62.300 -0.377 0.000 1.034 271 V CB 2.127 33.885 31.823 -0.109 0.000 1.075 271 V HN 0.551 nan 8.190 nan 0.000 0.442 272 D N 2.143 121.772 120.400 -1.286 0.000 2.346 272 D HA 0.328 4.968 4.640 -0.000 0.000 0.260 272 D C -1.746 174.304 176.300 -0.416 0.000 1.252 272 D CA -1.778 51.520 54.000 -1.168 0.000 0.895 272 D CB 1.643 42.078 40.800 -0.607 0.000 1.097 272 D HN 0.386 nan 8.370 nan 0.000 0.489 273 P HA -0.048 nan 4.420 nan 0.000 0.222 273 P C 0.896 178.155 177.300 -0.068 0.000 1.147 273 P CA 0.789 63.622 63.100 -0.444 0.000 0.790 273 P CB 0.216 31.230 31.700 -1.143 0.000 0.780 274 A N -0.325 122.481 122.820 -0.022 0.000 1.972 274 A HA -0.187 4.133 4.320 -0.000 0.000 0.219 274 A C 2.103 179.750 177.584 0.104 0.000 1.169 274 A CA 1.248 53.342 52.037 0.094 0.000 0.635 274 A CB -1.572 17.477 19.000 0.082 0.000 0.810 274 A HN 0.141 nan 8.150 nan 0.000 0.446 275 I N -1.694 118.878 120.570 0.003 0.000 2.208 275 I HA -0.291 3.879 4.170 -0.000 0.000 0.245 275 I C 2.056 178.008 176.117 -0.273 0.000 1.097 275 I CA 1.589 62.751 61.300 -0.230 0.000 1.363 275 I CB -0.417 37.233 38.000 -0.584 0.000 1.051 275 I HN 0.349 nan 8.210 nan 0.000 0.413 276 F N 0.516 120.450 119.950 -0.027 0.000 2.456 276 F HA -0.003 4.524 4.527 -0.000 0.000 0.298 276 F C 2.077 177.960 175.800 0.138 0.000 1.104 276 F CA 0.727 58.758 58.000 0.051 0.000 1.435 276 F CB -0.291 38.780 39.000 0.120 0.000 1.078 276 F HN 0.070 nan 8.300 nan 0.000 0.546 277 I N -3.245 117.522 120.570 0.328 0.000 3.956 277 I HA 0.504 4.674 4.170 -0.000 0.000 0.333 277 I C 1.333 177.574 176.117 0.207 0.000 1.302 277 I CA 0.588 62.071 61.300 0.306 0.000 1.122 277 I CB -0.204 38.035 38.000 0.398 0.000 1.013 277 I HN 0.121 nan 8.210 nan 0.000 0.405 278 G N 2.038 110.921 108.800 0.139 0.000 2.165 278 G HA2 -0.178 3.782 3.960 -0.000 0.000 0.226 278 G HA3 -0.178 3.782 3.960 -0.000 0.000 0.226 278 G C 0.475 175.445 174.900 0.118 0.000 1.035 278 G CA 0.059 45.221 45.100 0.103 0.000 0.744 278 G HN 0.816 nan 8.290 nan 0.000 0.501 279 A N -0.791 122.108 122.820 0.131 0.000 2.594 279 A HA 0.727 5.047 4.320 -0.000 0.000 0.287 279 A C 0.379 178.028 177.584 0.109 0.000 1.227 279 A CA -0.003 52.103 52.037 0.115 0.000 0.952 279 A CB 0.160 19.232 19.000 0.120 0.000 1.161 279 A HN 1.042 nan 8.150 nan 0.000 0.524 280 F N 0.000 119.934 119.950 -0.027 0.000 2.286 280 F HA 0.000 4.527 4.527 -0.000 0.000 0.279 280 F CA 0.000 57.974 58.000 -0.043 0.000 1.383 280 F CB 0.000 38.945 39.000 -0.092 0.000 1.145 280 F HN 0.000 nan 8.300 nan 0.000 0.574