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 1ll6_1_D DATA FIRST_RESID 36 DATA SEQUENCE GGFRSVVYFV NWAIYGRGHN PQDLKADQFT HILYAFANIR PSGEVYLSDT DATA SEQUENCE WADTDKHYPG DKWDEPGNNV YGCIKQMYLL KKNNRNLKTL LSIGGWTYSP DATA SEQUENCE NFKTPASTEE GRKKFADTSL KLMKDLGFDG IDINWEYPED EKQANDFVLL DATA SEQUENCE LKACREALDA YSAKHPNGKK FLLTIASPAG PQNYNKLKLA EMDKYLDFWN DATA SEQUENCE LMAYDFSGSW DKVSGHMSNV FPSTTKPEST PFSSDKAVKD YIKAGVPANK DATA SEQUENCE IVLGMPLYGR AFASTDGIGT SFNGVGGGSW ENGVWDYKDM PQQGAQVTEL DATA SEQUENCE EDIAASYSYD KNKRYLISYD TVKIAGKKAE YITKNGMGGG MWWESSSDKT DATA SEQUENCE GNESLVGTVV NGLGGTGKLE QRENELSYPE SVYDNLKNGM PS 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 36 G HA2 0.000 nan 3.960 nan 0.000 0.244 36 G HA3 0.000 3.960 3.960 0.000 0.000 0.244 36 G C 0.000 174.802 174.900 -0.163 0.000 0.946 36 G CA 0.000 45.052 45.100 -0.081 0.000 0.502 37 G N -1.346 107.340 108.800 -0.189 0.000 3.099 37 G HA2 0.630 4.591 3.960 0.000 0.000 0.151 37 G HA3 0.630 4.591 3.960 0.000 0.000 0.151 37 G C -0.758 173.924 174.900 -0.362 0.000 1.265 37 G CA -0.985 43.881 45.100 -0.391 0.000 0.981 37 G HN 0.487 nan 8.290 nan 0.000 0.601 38 F N 0.583 120.535 119.950 0.002 0.000 2.399 38 F HA 0.472 5.000 4.527 0.000 0.000 0.342 38 F C 1.183 176.990 175.800 0.012 0.000 1.106 38 F CA -0.356 57.644 58.000 -0.001 0.000 1.196 38 F CB 1.090 40.097 39.000 0.012 0.000 1.163 38 F HN -0.039 nan 8.300 nan 0.000 0.547 39 R N 0.985 121.599 120.500 0.191 0.000 2.349 39 R HA 0.404 4.744 4.340 0.000 0.000 0.299 39 R C -0.551 175.874 176.300 0.207 0.000 1.027 39 R CA -0.504 55.668 56.100 0.120 0.000 0.958 39 R CB 1.513 31.696 30.300 -0.194 0.000 1.047 39 R HN 0.575 nan 8.270 nan 0.000 0.468 40 S N 2.571 118.467 115.700 0.326 0.000 2.733 40 S HA 0.393 4.863 4.470 0.000 0.000 0.307 40 S C -0.941 174.060 174.600 0.668 0.000 1.127 40 S CA -0.657 57.866 58.200 0.538 0.000 1.097 40 S CB 0.810 64.255 63.200 0.408 0.000 1.003 40 S HN 0.273 nan 8.310 nan 0.000 0.477 41 V N 5.184 125.486 119.914 0.646 0.000 2.604 41 V HA 0.770 4.890 4.120 0.000 0.000 0.305 41 V C -0.294 176.104 176.094 0.506 0.000 1.043 41 V CA -0.656 61.944 62.300 0.500 0.000 0.888 41 V CB 1.675 33.711 31.823 0.356 0.000 0.995 41 V HN 0.662 nan 8.190 nan 0.000 0.429 42 V N 4.484 124.493 119.914 0.158 0.000 3.007 42 V HA 0.580 4.700 4.120 0.000 0.000 0.311 42 V C -1.597 174.423 176.094 -0.124 0.000 1.120 42 V CA -0.640 61.697 62.300 0.062 0.000 0.980 42 V CB 2.599 34.212 31.823 -0.350 0.000 1.033 42 V HN 0.757 nan 8.190 nan 0.000 0.429 43 Y N 4.072 124.335 120.300 -0.062 0.000 2.316 43 Y HA 0.446 4.996 4.550 0.000 0.000 0.331 43 Y C -0.279 175.395 175.900 -0.377 0.000 1.083 43 Y CA 0.178 58.131 58.100 -0.244 0.000 1.206 43 Y CB 1.346 39.544 38.460 -0.437 0.000 1.195 43 Y HN 0.592 nan 8.280 nan 0.000 0.497 44 F N 4.166 123.933 119.950 -0.304 0.000 2.402 44 F HA 0.523 5.050 4.527 0.000 0.000 0.355 44 F C -0.978 174.441 175.800 -0.634 0.000 1.123 44 F CA -0.982 56.791 58.000 -0.378 0.000 1.021 44 F CB 0.650 39.503 39.000 -0.244 0.000 1.160 44 F HN 0.162 nan 8.300 nan 0.000 0.451 45 V N 7.943 127.150 119.914 -1.178 0.000 2.353 45 V HA 0.054 4.174 4.120 0.000 0.000 0.264 45 V C 1.060 176.428 176.094 -1.209 0.000 1.049 45 V CA -0.210 61.270 62.300 -1.366 0.000 0.896 45 V CB 0.682 31.441 31.823 -1.774 0.000 1.025 45 V HN 0.927 nan 8.190 nan 0.000 0.475 46 N N 5.537 123.796 118.700 -0.735 0.000 2.139 46 N HA -0.266 4.474 4.740 0.000 0.000 0.199 46 N C 1.486 177.016 175.510 0.033 0.000 1.003 46 N CA 2.902 55.815 53.050 -0.230 0.000 0.892 46 N CB -0.256 38.189 38.487 -0.069 0.000 1.039 46 N HN 0.872 nan 8.380 nan 0.000 0.461 47 W N -0.689 120.624 121.300 0.022 0.000 3.077 47 W HA 0.470 5.130 4.660 0.000 0.000 0.245 47 W C 1.848 178.393 176.519 0.042 0.000 1.316 47 W CA 0.205 57.665 57.345 0.192 0.000 1.537 47 W CB -0.756 28.791 29.460 0.145 0.000 1.131 47 W HN 0.128 nan 8.180 nan 0.000 0.695 48 A N 2.102 124.673 122.820 -0.416 0.000 2.067 48 A HA -0.088 4.232 4.320 0.000 0.000 0.219 48 A C 1.912 179.400 177.584 -0.159 0.000 1.158 48 A CA 1.462 53.241 52.037 -0.429 0.000 0.661 48 A CB -1.025 17.514 19.000 -0.768 0.000 0.801 48 A HN 0.687 nan 8.150 nan 0.000 0.452 49 I N -4.472 116.042 120.570 -0.093 0.000 3.176 49 I HA -0.036 4.134 4.170 0.000 0.000 0.275 49 I C 1.619 177.635 176.117 -0.169 0.000 1.298 49 I CA 0.779 62.034 61.300 -0.074 0.000 1.445 49 I CB -0.345 37.606 38.000 -0.081 0.000 1.075 49 I HN 0.233 nan 8.210 nan 0.000 0.482 50 Y N 1.773 122.138 120.300 0.107 0.000 2.926 50 Y HA 0.407 4.958 4.550 0.000 0.000 0.207 50 Y C 2.623 178.553 175.900 0.050 0.000 0.927 50 Y CA 1.132 59.298 58.100 0.110 0.000 1.055 50 Y CB -1.292 37.248 38.460 0.134 0.000 1.056 50 Y HN -0.076 nan 8.280 nan 0.000 0.462 51 G N -0.067 108.852 108.800 0.199 0.000 2.422 51 G HA2 -0.193 3.767 3.960 0.000 0.000 0.218 51 G HA3 -0.193 3.767 3.960 0.000 0.000 0.218 51 G C 1.513 176.332 174.900 -0.135 0.000 1.146 51 G CA 0.672 45.831 45.100 0.099 0.000 0.769 51 G HN 0.276 nan 8.290 nan 0.000 0.547 52 R N 0.066 120.255 120.500 -0.518 0.000 2.285 52 R HA 0.113 4.453 4.340 0.000 0.000 0.213 52 R C 1.964 178.233 176.300 -0.052 0.000 1.068 52 R CA 0.474 56.246 56.100 -0.547 0.000 1.004 52 R CB -0.183 29.721 30.300 -0.660 0.000 0.873 52 R HN 0.400 nan 8.270 nan 0.000 0.467 53 G N 1.157 109.972 108.800 0.026 0.000 2.187 53 G HA2 -0.336 3.624 3.960 0.000 0.000 0.261 53 G HA3 -0.336 3.624 3.960 0.000 0.000 0.261 53 G C -0.320 174.662 174.900 0.136 0.000 1.000 53 G CA 0.749 45.911 45.100 0.103 0.000 0.718 53 G HN 0.560 nan 8.290 nan 0.000 0.519 54 H N 0.628 119.684 119.070 -0.023 0.000 2.556 54 H HA 0.610 5.166 4.556 0.000 0.000 0.310 54 H C 0.469 175.892 175.328 0.159 0.000 1.057 54 H CA -0.473 55.581 56.048 0.011 0.000 1.264 54 H CB 0.304 29.991 29.762 -0.125 0.000 1.404 54 H HN 0.386 nan 8.280 nan 0.000 0.462 55 N N 5.260 123.966 118.700 0.009 0.000 2.477 55 N HA 0.216 4.956 4.740 0.000 0.000 0.284 55 N C -1.971 173.374 175.510 -0.276 0.000 1.182 55 N CA -1.726 51.330 53.050 0.010 0.000 0.949 55 N CB 1.250 39.735 38.487 -0.004 0.000 1.204 55 N HN 0.376 nan 8.380 nan 0.000 0.526 56 P HA -0.161 nan 4.420 nan 0.000 0.218 56 P C 0.603 177.643 177.300 -0.435 0.000 1.148 56 P CA 1.341 63.980 63.100 -0.769 0.000 0.822 56 P CB 0.224 31.383 31.700 -0.903 0.000 0.784 57 Q N -0.409 119.154 119.800 -0.395 0.000 2.234 57 Q HA -0.148 4.193 4.340 0.000 0.000 0.206 57 Q C 0.935 176.837 176.000 -0.162 0.000 0.980 57 Q CA 1.274 56.918 55.803 -0.265 0.000 0.869 57 Q CB -0.928 27.665 28.738 -0.241 0.000 0.912 57 Q HN 0.353 nan 8.270 nan 0.000 0.436 58 D N -0.494 119.807 120.400 -0.165 0.000 2.352 58 D HA 0.052 4.693 4.640 0.000 0.000 0.236 58 D C -0.603 175.705 176.300 0.012 0.000 1.148 58 D CA 0.071 54.038 54.000 -0.055 0.000 0.844 58 D CB 0.109 40.903 40.800 -0.011 0.000 0.933 58 D HN 0.086 nan 8.370 nan 0.000 0.507 59 L N 0.823 122.038 121.223 -0.014 0.000 2.289 59 L HA 0.209 4.550 4.340 0.000 0.000 0.285 59 L C 0.575 177.514 176.870 0.114 0.000 1.049 59 L CA -1.022 53.875 54.840 0.096 0.000 0.804 59 L CB 1.563 43.644 42.059 0.036 0.000 1.195 59 L HN -0.268 nan 8.230 nan 0.000 0.428 60 K N 3.178 123.694 120.400 0.193 0.000 2.121 60 K HA 0.288 4.608 4.320 0.000 0.000 0.235 60 K C 0.954 177.664 176.600 0.183 0.000 1.200 60 K CA 0.466 56.825 56.287 0.120 0.000 1.115 60 K CB -0.037 32.505 32.500 0.070 0.000 1.474 60 K HN 0.645 nan 8.250 nan 0.000 0.295 61 A N 2.935 125.838 122.820 0.139 0.000 1.933 61 A HA -0.183 4.137 4.320 0.000 0.000 0.218 61 A C 1.594 179.242 177.584 0.108 0.000 1.175 61 A CA 1.751 53.887 52.037 0.165 0.000 0.628 61 A CB -0.588 18.439 19.000 0.045 0.000 0.814 61 A HN 0.869 nan 8.150 nan 0.000 0.444 62 D N -0.292 120.119 120.400 0.018 0.000 2.311 62 D HA -0.258 4.382 4.640 0.000 0.000 0.212 62 D C 1.640 177.890 176.300 -0.083 0.000 0.972 62 D CA 1.581 55.564 54.000 -0.027 0.000 0.887 62 D CB -0.564 40.213 40.800 -0.037 0.000 0.915 62 D HN 0.692 nan 8.370 nan 0.000 0.497 63 Q N -1.406 118.284 119.800 -0.183 0.000 2.398 63 Q HA 0.098 4.438 4.340 0.000 0.000 0.204 63 Q C -0.190 175.454 176.000 -0.592 0.000 0.932 63 Q CA 0.100 55.633 55.803 -0.450 0.000 0.916 63 Q CB 0.203 28.536 28.738 -0.675 0.000 1.024 63 Q HN 0.213 nan 8.270 nan 0.000 0.504 64 F N -1.780 118.173 119.950 0.005 0.000 2.631 64 F HA 0.308 4.836 4.527 0.000 0.000 0.350 64 F C 1.200 177.000 175.800 0.000 0.000 1.080 64 F CA -0.378 57.647 58.000 0.042 0.000 1.026 64 F CB 1.743 40.776 39.000 0.056 0.000 1.347 64 F HN -0.120 nan 8.300 nan 0.000 0.501 65 T N -4.460 110.229 114.554 0.225 0.000 2.993 65 T HA 0.266 4.617 4.350 0.000 0.000 0.260 65 T C -0.381 174.050 174.700 -0.448 0.000 0.939 65 T CA 0.077 62.106 62.100 -0.118 0.000 0.886 65 T CB -0.001 68.791 68.868 -0.127 0.000 1.209 65 T HN 0.508 nan 8.240 nan 0.000 0.518 66 H N 1.017 120.227 119.070 0.233 0.000 3.149 66 H HA 0.424 4.980 4.556 0.000 0.000 0.334 66 H C -1.215 174.176 175.328 0.104 0.000 1.000 66 H CA -0.853 55.315 56.048 0.201 0.000 1.415 66 H CB 1.550 31.495 29.762 0.306 0.000 1.819 66 H HN 0.148 nan 8.280 nan 0.000 0.486 67 I N 3.741 124.391 120.570 0.134 0.000 2.385 67 I HA 0.157 4.327 4.170 0.000 0.000 0.294 67 I C 0.066 176.221 176.117 0.064 0.000 0.988 67 I CA -0.792 60.522 61.300 0.024 0.000 1.265 67 I CB 1.304 39.309 38.000 0.008 0.000 1.388 67 I HN 0.319 nan 8.210 nan 0.000 0.480 68 L N 7.158 128.333 121.223 -0.080 0.000 2.316 68 L HA 0.297 4.638 4.340 0.000 0.000 0.280 68 L C -0.602 176.233 176.870 -0.058 0.000 1.006 68 L CA -0.510 54.234 54.840 -0.159 0.000 0.836 68 L CB 0.811 42.496 42.059 -0.623 0.000 1.221 68 L HN 0.330 nan 8.230 nan 0.000 0.418 69 Y N 3.604 123.890 120.300 -0.024 0.000 2.452 69 Y HA 0.621 5.171 4.550 0.000 0.000 0.348 69 Y C 0.189 176.047 175.900 -0.071 0.000 0.985 69 Y CA -0.402 57.720 58.100 0.037 0.000 1.214 69 Y CB 0.741 39.317 38.460 0.194 0.000 1.136 69 Y HN 0.666 nan 8.280 nan 0.000 0.523 70 A N 6.312 128.878 122.820 -0.424 0.000 2.342 70 A HA 0.791 5.112 4.320 0.000 0.000 0.323 70 A C -1.811 175.612 177.584 -0.268 0.000 1.125 70 A CA -0.446 51.222 52.037 -0.616 0.000 0.785 70 A CB 0.598 18.839 19.000 -1.265 0.000 1.221 70 A HN 0.650 nan 8.150 nan 0.000 0.463 71 F N 0.368 120.444 119.950 0.210 0.000 2.601 71 F HA 0.653 5.180 4.527 0.000 0.000 0.309 71 F C 0.500 176.469 175.800 0.282 0.000 1.089 71 F CA -0.252 57.908 58.000 0.266 0.000 0.940 71 F CB 2.324 41.486 39.000 0.271 0.000 1.273 71 F HN 0.780 nan 8.300 nan 0.000 0.450 72 A N 2.183 125.245 122.820 0.403 0.000 2.293 72 A HA 0.614 4.934 4.320 0.000 0.000 0.302 72 A C -0.498 177.088 177.584 0.002 0.000 1.119 72 A CA -0.454 51.662 52.037 0.132 0.000 0.823 72 A CB 0.706 19.715 19.000 0.016 0.000 1.097 72 A HN 0.688 nan 8.150 nan 0.000 0.491 73 N N -0.587 117.816 118.700 -0.494 0.000 2.485 73 N HA 0.695 5.436 4.740 0.000 0.000 0.280 73 N C -1.246 173.852 175.510 -0.687 0.000 1.205 73 N CA -0.429 52.079 53.050 -0.903 0.000 0.959 73 N CB 0.957 38.460 38.487 -1.640 0.000 1.206 73 N HN 0.431 nan 8.380 nan 0.000 0.545 74 I N 0.469 120.769 120.570 -0.451 0.000 2.545 74 I HA 0.451 4.621 4.170 0.000 0.000 0.292 74 I C 0.496 176.633 176.117 0.034 0.000 1.040 74 I CA -0.574 60.635 61.300 -0.151 0.000 1.068 74 I CB 1.843 39.693 38.000 -0.249 0.000 1.251 74 I HN 0.270 nan 8.210 nan 0.000 0.424 75 R N 4.650 125.219 120.500 0.115 0.000 2.549 75 R HA 0.397 4.737 4.340 0.000 0.000 0.267 75 R C -1.734 174.546 176.300 -0.033 0.000 1.045 75 R CA -1.544 54.565 56.100 0.015 0.000 1.115 75 R CB 0.420 30.670 30.300 -0.084 0.000 1.121 75 R HN 0.282 nan 8.270 nan 0.000 0.543 76 P HA -0.178 nan 4.420 nan 0.000 0.219 76 P C 0.910 178.193 177.300 -0.028 0.000 1.146 76 P CA 1.365 64.436 63.100 -0.048 0.000 0.808 76 P CB 0.180 31.851 31.700 -0.049 0.000 0.779 77 S N -1.859 113.826 115.700 -0.025 0.000 2.419 77 S HA 0.027 4.497 4.470 0.000 0.000 0.233 77 S C 1.823 176.434 174.600 0.019 0.000 1.016 77 S CA 1.043 59.237 58.200 -0.011 0.000 0.974 77 S CB -1.350 61.835 63.200 -0.025 0.000 0.786 77 S HN 0.310 nan 8.310 nan 0.000 0.492 78 G N 0.676 109.497 108.800 0.035 0.000 2.163 78 G HA2 -0.221 3.739 3.960 0.000 0.000 0.213 78 G HA3 -0.221 3.739 3.960 0.000 0.000 0.213 78 G C -0.222 174.728 174.900 0.083 0.000 0.991 78 G CA 0.042 45.209 45.100 0.112 0.000 0.653 78 G HN 0.559 nan 8.290 nan 0.000 0.518 79 E N 1.290 121.504 120.200 0.023 0.000 2.166 79 E HA 0.379 4.729 4.350 0.000 0.000 0.279 79 E C 0.569 177.185 176.600 0.027 0.000 1.095 79 E CA -0.226 56.169 56.400 -0.007 0.000 0.888 79 E CB 0.700 30.381 29.700 -0.032 0.000 1.041 79 E HN 0.169 nan 8.360 nan 0.000 0.414 80 V N 6.442 126.304 119.914 -0.087 0.000 2.686 80 V HA 0.138 4.258 4.120 0.000 0.000 0.295 80 V C -0.182 175.946 176.094 0.057 0.000 1.055 80 V CA 0.178 62.402 62.300 -0.126 0.000 1.050 80 V CB 0.025 31.607 31.823 -0.402 0.000 0.984 80 V HN 0.576 nan 8.190 nan 0.000 0.482 81 Y N 1.853 122.076 120.300 -0.129 0.000 2.609 81 Y HA 0.668 5.219 4.550 0.000 0.000 0.336 81 Y C -1.039 174.851 175.900 -0.016 0.000 1.129 81 Y CA -1.612 56.445 58.100 -0.071 0.000 1.040 81 Y CB 1.303 39.719 38.460 -0.073 0.000 1.310 81 Y HN 0.348 nan 8.280 nan 0.000 0.460 82 L N 3.410 124.711 121.223 0.129 0.000 2.407 82 L HA 0.149 4.489 4.340 0.000 0.000 0.282 82 L C 0.923 177.865 176.870 0.119 0.000 1.110 82 L CA -0.085 54.821 54.840 0.109 0.000 0.863 82 L CB 0.865 43.024 42.059 0.167 0.000 1.207 82 L HN 0.947 nan 8.230 nan 0.000 0.454 83 S N 1.179 116.913 115.700 0.057 0.000 2.441 83 S HA -0.185 4.286 4.470 0.000 0.000 0.242 83 S C 0.721 175.482 174.600 0.268 0.000 1.018 83 S CA 1.401 59.693 58.200 0.153 0.000 0.988 83 S CB -0.216 63.188 63.200 0.341 0.000 0.778 83 S HN 0.715 nan 8.310 nan 0.000 0.498 84 D N -0.042 120.542 120.400 0.306 0.000 2.668 84 D HA 0.122 4.762 4.640 0.000 0.000 0.247 84 D C 0.967 177.469 176.300 0.337 0.000 1.268 84 D CA 0.121 54.331 54.000 0.349 0.000 0.842 84 D CB 0.442 41.502 40.800 0.433 0.000 1.399 84 D HN 0.151 nan 8.370 nan 0.000 0.530 85 T N -0.614 114.118 114.554 0.297 0.000 2.822 85 T HA -0.177 4.173 4.350 0.000 0.000 0.270 85 T C 1.826 176.704 174.700 0.298 0.000 1.064 85 T CA 0.622 62.879 62.100 0.262 0.000 1.131 85 T CB -0.389 68.621 68.868 0.237 0.000 0.858 85 T HN 0.575 nan 8.240 nan 0.000 0.483 86 W N 2.284 123.697 121.300 0.189 0.000 2.309 86 W HA -0.141 4.519 4.660 0.000 0.000 0.326 86 W C 2.651 179.270 176.519 0.167 0.000 1.222 86 W CA 1.531 58.985 57.345 0.182 0.000 1.237 86 W CB -0.768 28.826 29.460 0.223 0.000 1.180 86 W HN 0.401 nan 8.180 nan 0.000 0.456 87 A N 1.034 123.961 122.820 0.179 0.000 1.873 87 A HA -0.289 4.031 4.320 0.000 0.000 0.218 87 A C 1.650 179.277 177.584 0.071 0.000 1.193 87 A CA 2.454 54.509 52.037 0.030 0.000 0.629 87 A CB -1.294 17.847 19.000 0.235 0.000 0.826 87 A HN 0.396 nan 8.150 nan 0.000 0.447 88 D N -0.849 119.662 120.400 0.186 0.000 2.087 88 D HA -0.110 4.530 4.640 0.000 0.000 0.192 88 D C 2.011 178.270 176.300 -0.068 0.000 0.993 88 D CA 2.577 56.648 54.000 0.119 0.000 0.828 88 D CB -0.424 40.484 40.800 0.180 0.000 0.968 88 D HN 0.634 nan 8.370 nan 0.000 0.448 89 T N -3.912 110.615 114.554 -0.046 0.000 2.969 89 T HA 0.130 4.481 4.350 0.000 0.000 0.258 89 T C 0.778 175.429 174.700 -0.082 0.000 0.962 89 T CA -0.310 61.719 62.100 -0.119 0.000 0.903 89 T CB 0.531 69.356 68.868 -0.071 0.000 1.177 89 T HN -0.165 nan 8.240 nan 0.000 0.511 90 D N 1.005 121.353 120.400 -0.086 0.000 2.455 90 D HA 0.173 4.813 4.640 0.000 0.000 0.228 90 D C 0.676 176.762 176.300 -0.356 0.000 1.070 90 D CA 0.099 54.066 54.000 -0.055 0.000 0.881 90 D CB 0.284 41.197 40.800 0.189 0.000 1.087 90 D HN 0.406 nan 8.370 nan 0.000 0.498 91 K N 1.190 121.058 120.400 -0.886 0.000 2.448 91 K HA -0.023 4.297 4.320 0.000 0.000 0.278 91 K C -0.749 175.486 176.600 -0.608 0.000 1.009 91 K CA 0.073 55.575 56.287 -1.307 0.000 0.995 91 K CB 0.314 31.921 32.500 -1.489 0.000 0.917 91 K HN -0.100 nan 8.250 nan 0.000 0.481 92 H N 2.591 121.200 119.070 -0.768 0.000 2.519 92 H HA 0.216 4.772 4.556 0.000 0.000 0.316 92 H C -0.958 174.118 175.328 -0.421 0.000 1.065 92 H CA -0.199 55.448 56.048 -0.668 0.000 1.264 92 H CB 0.429 29.485 29.762 -1.177 0.000 1.413 92 H HN 0.426 nan 8.280 nan 0.000 0.465 93 Y N 2.737 122.942 120.300 -0.158 0.000 2.392 93 Y HA 0.267 4.818 4.550 0.000 0.000 0.323 93 Y C -1.686 174.187 175.900 -0.045 0.000 1.291 93 Y CA -2.439 55.610 58.100 -0.086 0.000 1.345 93 Y CB 0.366 38.753 38.460 -0.122 0.000 1.320 93 Y HN 0.579 nan 8.280 nan 0.000 0.518 94 P HA -0.027 nan 4.420 nan 0.000 0.259 94 P C 0.416 177.755 177.300 0.065 0.000 1.163 94 P CA 2.321 65.482 63.100 0.101 0.000 0.760 94 P CB 0.087 31.843 31.700 0.093 0.000 0.762 95 G N 2.221 111.047 108.800 0.043 0.000 2.238 95 G HA2 -0.157 3.804 3.960 0.000 0.000 0.217 95 G HA3 -0.157 3.804 3.960 0.000 0.000 0.217 95 G C -0.436 174.469 174.900 0.008 0.000 0.996 95 G CA -0.435 44.675 45.100 0.017 0.000 0.632 95 G HN 0.526 nan 8.290 nan 0.000 0.503 96 D N 1.736 122.127 120.400 -0.015 0.000 2.329 96 D HA 0.471 5.111 4.640 0.000 0.000 0.232 96 D C 0.333 176.586 176.300 -0.079 0.000 1.088 96 D CA -0.206 53.741 54.000 -0.089 0.000 0.835 96 D CB 1.220 41.806 40.800 -0.357 0.000 1.078 96 D HN 0.261 nan 8.370 nan 0.000 0.495 97 K N 1.562 121.968 120.400 0.010 0.000 2.447 97 K HA -0.016 4.304 4.320 0.000 0.000 0.281 97 K C 0.506 177.154 176.600 0.080 0.000 1.031 97 K CA -0.055 56.279 56.287 0.079 0.000 1.019 97 K CB 0.960 33.520 32.500 0.100 0.000 0.918 97 K HN 0.562 nan 8.250 nan 0.000 0.476 98 W N 2.641 123.998 121.300 0.096 0.000 2.418 98 W HA -0.178 4.482 4.660 0.000 0.000 0.292 98 W C 1.787 178.321 176.519 0.025 0.000 1.213 98 W CA 1.099 58.468 57.345 0.039 0.000 1.283 98 W CB 0.167 29.553 29.460 -0.123 0.000 1.119 98 W HN 0.786 nan 8.180 nan 0.000 0.542 99 D N -0.110 120.462 120.400 0.287 0.000 1.913 99 D HA -0.127 4.513 4.640 0.000 0.000 0.280 99 D C -0.074 176.322 176.300 0.159 0.000 1.012 99 D CA 0.848 54.959 54.000 0.185 0.000 0.892 99 D CB -1.176 39.704 40.800 0.133 0.000 1.119 99 D HN 0.097 nan 8.370 nan 0.000 0.434 100 E N 0.235 120.512 120.200 0.127 0.000 7.548 100 E HA -0.104 4.246 4.350 0.000 0.000 0.443 100 E C -2.271 174.394 176.600 0.108 0.000 0.387 100 E CA -0.233 56.238 56.400 0.119 0.000 0.714 100 E CB -0.282 29.510 29.700 0.154 0.000 0.961 100 E HN 0.362 nan 8.360 nan 0.000 0.264 101 P HA 0.404 nan 4.420 nan 0.000 0.274 101 P C 0.259 177.599 177.300 0.066 0.000 1.237 101 P CA 0.782 63.921 63.100 0.066 0.000 0.793 101 P CB 1.052 32.780 31.700 0.046 0.000 0.977 102 G N 0.960 109.795 108.800 0.058 0.000 2.663 102 G HA2 -0.169 3.791 3.960 0.000 0.000 0.686 102 G HA3 -0.169 3.791 3.960 0.000 0.000 0.686 102 G C -0.815 174.129 174.900 0.072 0.000 1.246 102 G CA -0.784 44.346 45.100 0.048 0.000 0.795 102 G HN 0.780 nan 8.290 nan 0.000 0.627 103 N N 1.220 119.956 118.700 0.059 0.000 2.439 103 N HA 0.400 5.140 4.740 0.000 0.000 0.243 103 N C -0.207 175.389 175.510 0.143 0.000 1.088 103 N CA -0.395 52.706 53.050 0.086 0.000 0.940 103 N CB 0.145 38.645 38.487 0.022 0.000 1.180 103 N HN 0.554 nan 8.380 nan 0.000 0.505 104 N N 1.429 120.230 118.700 0.167 0.000 2.384 104 N HA 0.395 5.135 4.740 0.000 0.000 0.301 104 N C -0.886 174.483 175.510 -0.234 0.000 1.133 104 N CA -0.543 52.502 53.050 -0.007 0.000 0.853 104 N CB 1.753 40.163 38.487 -0.130 0.000 1.241 104 N HN 0.113 nan 8.380 nan 0.000 0.502 105 V N -0.044 119.417 119.914 -0.754 0.000 2.532 105 V HA 0.587 4.708 4.120 0.000 0.000 0.295 105 V C -0.594 174.781 176.094 -1.198 0.000 1.041 105 V CA -0.436 61.274 62.300 -0.984 0.000 0.926 105 V CB 0.458 31.566 31.823 -1.190 0.000 0.992 105 V HN 0.593 nan 8.190 nan 0.000 0.457 106 Y N 1.426 121.463 120.300 -0.440 0.000 3.338 106 Y HA 0.818 5.368 4.550 0.000 0.000 0.293 106 Y C 1.292 176.982 175.900 -0.351 0.000 1.809 106 Y CA 0.263 58.102 58.100 -0.436 0.000 0.882 106 Y CB 0.227 38.329 38.460 -0.596 0.000 1.367 106 Y HN 1.121 nan 8.280 nan 0.000 0.672 107 G N -0.091 108.649 108.800 -0.100 0.000 2.645 107 G HA2 -0.265 3.695 3.960 0.000 0.000 0.246 107 G HA3 -0.265 3.695 3.960 0.000 0.000 0.246 107 G C 0.520 175.370 174.900 -0.084 0.000 1.322 107 G CA -0.249 44.799 45.100 -0.086 0.000 0.898 107 G HN 0.833 nan 8.290 nan 0.000 0.573 108 C N -0.510 118.729 119.300 -0.101 0.000 2.456 108 C HA 0.135 4.595 4.460 0.000 0.000 0.279 108 C C 2.947 177.669 174.990 -0.448 0.000 1.427 108 C CA 1.155 60.020 59.018 -0.255 0.000 1.778 108 C CB -1.419 26.308 27.740 -0.021 0.000 1.842 108 C HN 0.525 nan 8.230 nan 0.000 0.531 109 I N 1.432 121.713 120.570 -0.481 0.000 2.193 109 I HA -0.136 4.034 4.170 0.000 0.000 0.240 109 I C 2.541 178.351 176.117 -0.511 0.000 1.084 109 I CA 1.559 62.499 61.300 -0.600 0.000 1.365 109 I CB -0.486 37.179 38.000 -0.558 0.000 1.064 109 I HN 0.245 nan 8.210 nan 0.000 0.410 110 K N 0.023 120.152 120.400 -0.452 0.000 2.032 110 K HA -0.246 4.074 4.320 0.000 0.000 0.209 110 K C 2.103 178.514 176.600 -0.316 0.000 1.048 110 K CA 1.416 57.468 56.287 -0.393 0.000 0.927 110 K CB -0.027 32.223 32.500 -0.418 0.000 0.712 110 K HN 0.228 nan 8.250 nan 0.000 0.441 111 Q N 0.136 119.710 119.800 -0.377 0.000 2.170 111 Q HA -0.133 4.207 4.340 0.000 0.000 0.203 111 Q C 2.035 177.806 176.000 -0.381 0.000 0.976 111 Q CA 1.531 57.084 55.803 -0.416 0.000 0.858 111 Q CB -0.193 28.179 28.738 -0.609 0.000 0.907 111 Q HN 0.464 nan 8.270 nan 0.000 0.433 112 M N -1.173 118.183 119.600 -0.407 0.000 2.254 112 M HA -0.135 4.346 4.480 0.000 0.000 0.265 112 M C 1.850 177.965 176.300 -0.310 0.000 1.066 112 M CA 0.985 56.063 55.300 -0.370 0.000 1.123 112 M CB -0.208 32.141 32.600 -0.418 0.000 1.388 112 M HN 0.123 nan 8.290 nan 0.000 0.425 113 Y N 1.079 121.142 120.300 -0.394 0.000 2.200 113 Y HA -0.175 4.375 4.550 0.000 0.000 0.290 113 Y C 1.785 177.551 175.900 -0.224 0.000 1.137 113 Y CA 1.573 59.486 58.100 -0.311 0.000 1.163 113 Y CB -0.175 38.080 38.460 -0.341 0.000 0.988 113 Y HN 0.071 nan 8.280 nan 0.000 0.518 114 L N -0.569 120.540 121.223 -0.191 0.000 2.042 114 L HA -0.277 4.063 4.340 0.000 0.000 0.210 114 L C 2.450 179.176 176.870 -0.240 0.000 1.076 114 L CA 1.353 56.074 54.840 -0.200 0.000 0.749 114 L CB -0.798 41.160 42.059 -0.169 0.000 0.893 114 L HN 0.275 nan 8.230 nan 0.000 0.432 115 L N -0.351 120.725 121.223 -0.245 0.000 2.042 115 L HA -0.244 4.096 4.340 0.000 0.000 0.210 115 L C 2.771 179.517 176.870 -0.207 0.000 1.076 115 L CA 1.440 56.156 54.840 -0.207 0.000 0.749 115 L CB -0.485 41.451 42.059 -0.204 0.000 0.893 115 L HN 0.244 nan 8.230 nan 0.000 0.432 116 K N 0.063 120.298 120.400 -0.274 0.000 2.097 116 K HA -0.185 4.135 4.320 0.000 0.000 0.206 116 K C 2.116 178.542 176.600 -0.291 0.000 1.049 116 K CA 1.224 57.346 56.287 -0.274 0.000 0.933 116 K CB -0.103 32.190 32.500 -0.345 0.000 0.717 116 K HN 0.321 nan 8.250 nan 0.000 0.442 117 K N 0.663 120.828 120.400 -0.391 0.000 2.032 117 K HA -0.121 4.200 4.320 0.000 0.000 0.209 117 K C 1.906 178.404 176.600 -0.171 0.000 1.048 117 K CA 1.378 57.489 56.287 -0.293 0.000 0.927 117 K CB -0.095 32.248 32.500 -0.261 0.000 0.712 117 K HN 0.151 nan 8.250 nan 0.000 0.441 118 N N 0.828 119.435 118.700 -0.155 0.000 2.109 118 N HA -0.073 4.668 4.740 0.000 0.000 0.188 118 N C 0.289 175.745 175.510 -0.090 0.000 1.034 118 N CA 0.849 53.836 53.050 -0.105 0.000 0.846 118 N CB -0.169 38.260 38.487 -0.097 0.000 1.010 118 N HN 0.200 nan 8.380 nan 0.000 0.425 119 N N 2.182 120.825 118.700 -0.095 0.000 2.678 119 N HA 0.151 4.891 4.740 0.000 0.000 0.231 119 N C 0.352 175.817 175.510 -0.074 0.000 1.038 119 N CA -0.228 52.781 53.050 -0.068 0.000 0.932 119 N CB 1.103 39.561 38.487 -0.049 0.000 1.176 119 N HN 0.019 nan 8.380 nan 0.000 0.511 120 R N 0.874 121.334 120.500 -0.068 0.000 2.341 120 R HA -0.074 4.266 4.340 0.000 0.000 0.213 120 R C 0.902 177.174 176.300 -0.046 0.000 1.082 120 R CA 0.587 56.650 56.100 -0.062 0.000 1.017 120 R CB -0.461 29.807 30.300 -0.053 0.000 0.860 120 R HN 0.494 nan 8.270 nan 0.000 0.473 121 N N 0.071 118.746 118.700 -0.042 0.000 2.236 121 N HA -0.007 4.733 4.740 0.000 0.000 0.196 121 N C -0.651 174.824 175.510 -0.059 0.000 1.114 121 N CA -0.082 52.944 53.050 -0.041 0.000 0.859 121 N CB 0.277 38.745 38.487 -0.032 0.000 0.982 121 N HN -0.053 nan 8.380 nan 0.000 0.493 122 L N 1.489 122.682 121.223 -0.049 0.000 2.268 122 L HA 0.379 4.719 4.340 0.000 0.000 0.289 122 L C -0.459 176.388 176.870 -0.037 0.000 1.064 122 L CA -0.176 54.638 54.840 -0.043 0.000 0.824 122 L CB 0.189 42.231 42.059 -0.027 0.000 1.202 122 L HN -0.082 nan 8.230 nan 0.000 0.433 123 K N 2.086 122.462 120.400 -0.040 0.000 2.087 123 K HA 0.698 5.018 4.320 0.000 0.000 0.255 123 K C -0.178 176.501 176.600 0.132 0.000 0.988 123 K CA -0.432 55.901 56.287 0.077 0.000 0.915 123 K CB 1.308 33.904 32.500 0.160 0.000 1.043 123 K HN 0.697 nan 8.250 nan 0.000 0.457 124 T N -0.820 113.849 114.554 0.192 0.000 2.893 124 T HA 0.711 5.061 4.350 0.000 0.000 0.291 124 T C -0.920 174.015 174.700 0.391 0.000 1.028 124 T CA -0.967 61.280 62.100 0.245 0.000 0.995 124 T CB 0.755 69.702 68.868 0.130 0.000 1.051 124 T HN 0.148 nan 8.240 nan 0.000 0.470 125 L N 2.027 123.456 121.223 0.345 0.000 2.371 125 L HA 0.567 4.907 4.340 0.000 0.000 0.262 125 L C -0.598 176.233 176.870 -0.065 0.000 1.006 125 L CA -1.036 53.917 54.840 0.188 0.000 0.818 125 L CB 2.157 44.275 42.059 0.099 0.000 1.354 125 L HN 0.671 nan 8.230 nan 0.000 0.415 126 L N 1.571 122.471 121.223 -0.538 0.000 2.276 126 L HA 0.505 4.846 4.340 0.000 0.000 0.286 126 L C -0.289 176.466 176.870 -0.192 0.000 1.061 126 L CA 0.212 54.606 54.840 -0.743 0.000 0.807 126 L CB 1.536 42.851 42.059 -1.240 0.000 1.177 126 L HN 0.679 nan 8.230 nan 0.000 0.429 127 S N 5.456 121.150 115.700 -0.010 0.000 2.462 127 S HA 0.668 5.138 4.470 0.000 0.000 0.294 127 S C -0.388 174.448 174.600 0.394 0.000 1.144 127 S CA -0.553 57.775 58.200 0.213 0.000 1.088 127 S CB 0.829 64.123 63.200 0.158 0.000 1.009 127 S HN 0.526 nan 8.310 nan 0.000 0.484 128 I N 3.740 124.621 120.570 0.518 0.000 2.466 128 I HA 0.642 4.813 4.170 0.000 0.000 0.289 128 I C 0.773 177.238 176.117 0.581 0.000 1.026 128 I CA -0.253 61.323 61.300 0.460 0.000 1.078 128 I CB 1.588 39.796 38.000 0.346 0.000 1.249 128 I HN 0.901 nan 8.210 nan 0.000 0.429 129 G N 4.201 113.191 108.800 0.318 0.000 2.846 129 G HA2 0.321 4.281 3.960 0.000 0.000 0.225 129 G HA3 0.321 4.281 3.960 0.000 0.000 0.225 129 G C 0.115 174.763 174.900 -0.420 0.000 1.285 129 G CA 0.058 45.203 45.100 0.075 0.000 1.055 129 G HN 1.750 nan 8.290 nan 0.000 0.579 130 G N -2.159 106.325 108.800 -0.527 0.000 2.663 130 G HA2 0.105 4.065 3.960 0.000 0.000 0.686 130 G HA3 0.105 4.065 3.960 0.000 0.000 0.686 130 G C 0.768 175.400 174.900 -0.448 0.000 1.288 130 G CA 0.485 44.968 45.100 -1.029 0.000 0.836 130 G HN 1.986 nan 8.290 nan 0.000 0.584 131 W N 0.237 121.249 121.300 -0.479 0.000 2.298 131 W HA -0.234 4.427 4.660 0.000 0.000 0.328 131 W C 2.346 178.694 176.519 -0.285 0.000 1.259 131 W CA 3.248 60.389 57.345 -0.341 0.000 1.251 131 W CB -0.948 28.320 29.460 -0.322 0.000 1.161 131 W HN 0.716 nan 8.180 nan 0.000 0.466 132 T N -0.127 114.318 114.554 -0.182 0.000 2.720 132 T HA -0.265 4.085 4.350 0.000 0.000 0.268 132 T C 1.471 176.071 174.700 -0.168 0.000 1.037 132 T CA 1.956 63.921 62.100 -0.225 0.000 1.144 132 T CB -0.868 67.816 68.868 -0.307 0.000 0.864 132 T HN 0.328 nan 8.240 nan 0.000 0.444 133 Y N 0.670 120.802 120.300 -0.280 0.000 2.482 133 Y HA 0.125 4.675 4.550 0.000 0.000 0.270 133 Y C 2.810 178.480 175.900 -0.384 0.000 1.152 133 Y CA -0.620 57.292 58.100 -0.315 0.000 1.292 133 Y CB 0.034 38.298 38.460 -0.326 0.000 1.070 133 Y HN 0.140 nan 8.280 nan 0.000 0.528 134 S N 1.151 116.739 115.700 -0.186 0.000 2.400 134 S HA -0.142 4.328 4.470 0.000 0.000 0.232 134 S C -0.630 173.869 174.600 -0.168 0.000 1.025 134 S CA 1.259 59.400 58.200 -0.100 0.000 0.993 134 S CB -1.247 61.877 63.200 -0.126 0.000 0.808 134 S HN 0.429 nan 8.310 nan 0.000 0.478 135 P HA -0.147 nan 4.420 nan 0.000 0.218 135 P C -0.031 177.158 177.300 -0.184 0.000 1.150 135 P CA 1.154 64.153 63.100 -0.168 0.000 0.841 135 P CB -0.449 31.157 31.700 -0.158 0.000 0.784 136 N N -1.414 117.128 118.700 -0.263 0.000 3.301 136 N HA 0.130 4.870 4.740 0.000 0.000 0.289 136 N C -0.167 175.048 175.510 -0.492 0.000 1.343 136 N CA -0.351 52.517 53.050 -0.303 0.000 1.136 136 N CB 0.221 38.557 38.487 -0.252 0.000 1.402 136 N HN 0.058 nan 8.380 nan 0.000 0.516 137 F N 1.482 121.093 119.950 -0.564 0.000 2.463 137 F HA 0.165 4.692 4.527 0.000 0.000 0.271 137 F C 2.212 177.527 175.800 -0.808 0.000 0.888 137 F CA 0.237 57.678 58.000 -0.931 0.000 1.149 137 F CB -0.012 37.800 39.000 -1.980 0.000 1.071 137 F HN 0.095 nan 8.300 nan 0.000 0.802 138 K N -0.126 120.018 120.400 -0.427 0.000 2.077 138 K HA -0.222 4.098 4.320 0.000 0.000 0.213 138 K C 1.574 178.153 176.600 -0.034 0.000 1.051 138 K CA 2.408 58.657 56.287 -0.064 0.000 0.929 138 K CB -1.481 31.092 32.500 0.121 0.000 0.715 138 K HN 0.229 nan 8.250 nan 0.000 0.451 139 T N 1.686 116.200 114.554 -0.066 0.000 2.668 139 T HA -0.068 4.282 4.350 0.000 0.000 0.262 139 T C -0.826 173.854 174.700 -0.033 0.000 1.045 139 T CA 1.374 63.452 62.100 -0.038 0.000 1.152 139 T CB -1.097 67.742 68.868 -0.049 0.000 0.864 139 T HN 0.306 nan 8.240 nan 0.000 0.419 140 P HA -0.024 nan 4.420 nan 0.000 0.216 140 P C 1.526 178.821 177.300 -0.009 0.000 1.150 140 P CA 1.443 64.536 63.100 -0.012 0.000 0.837 140 P CB -0.256 31.454 31.700 0.016 0.000 0.786 141 A N 0.963 123.750 122.820 -0.054 0.000 1.978 141 A HA -0.179 4.141 4.320 0.000 0.000 0.220 141 A C 2.390 180.006 177.584 0.053 0.000 1.170 141 A CA 2.339 54.367 52.037 -0.014 0.000 0.636 141 A CB -1.540 17.456 19.000 -0.006 0.000 0.810 141 A HN 0.414 nan 8.150 nan 0.000 0.448 142 S N -0.781 114.948 115.700 0.049 0.000 2.453 142 S HA 0.012 4.483 4.470 0.000 0.000 0.231 142 S C 1.042 175.666 174.600 0.039 0.000 1.005 142 S CA 0.942 59.174 58.200 0.054 0.000 0.949 142 S CB -0.892 62.336 63.200 0.047 0.000 0.774 142 S HN 0.856 nan 8.310 nan 0.000 0.510 143 T N -1.198 113.374 114.554 0.030 0.000 2.888 143 T HA 0.552 4.902 4.350 0.000 0.000 0.284 143 T C 0.493 175.212 174.700 0.031 0.000 1.017 143 T CA -0.626 61.490 62.100 0.028 0.000 1.022 143 T CB 2.016 70.897 68.868 0.021 0.000 1.013 143 T HN -0.028 nan 8.240 nan 0.000 0.465 144 E N 1.300 121.518 120.200 0.029 0.000 2.130 144 E HA -0.177 4.173 4.350 0.000 0.000 0.196 144 E C 1.606 178.228 176.600 0.036 0.000 0.998 144 E CA 1.901 58.319 56.400 0.031 0.000 0.806 144 E CB -0.232 29.484 29.700 0.026 0.000 0.738 144 E HN 0.847 nan 8.360 nan 0.000 0.459 145 E N -0.811 119.408 120.200 0.031 0.000 2.051 145 E HA -0.072 4.278 4.350 0.000 0.000 0.192 145 E C 2.069 178.695 176.600 0.043 0.000 0.991 145 E CA 1.329 57.747 56.400 0.031 0.000 0.799 145 E CB -0.738 28.975 29.700 0.021 0.000 0.748 145 E HN 0.397 nan 8.360 nan 0.000 0.449 146 G N 0.634 109.460 108.800 0.044 0.000 2.402 146 G HA2 -0.267 3.693 3.960 0.000 0.000 0.216 146 G HA3 -0.267 3.693 3.960 0.000 0.000 0.216 146 G C 1.532 176.497 174.900 0.109 0.000 1.162 146 G CA 0.634 45.771 45.100 0.061 0.000 0.777 146 G HN 0.091 nan 8.290 nan 0.000 0.539 147 R N -0.072 120.481 120.500 0.088 0.000 2.092 147 R HA 0.035 4.375 4.340 0.000 0.000 0.231 147 R C 2.549 178.940 176.300 0.152 0.000 1.119 147 R CA 1.185 57.353 56.100 0.113 0.000 0.970 147 R CB -0.168 30.164 30.300 0.053 0.000 0.864 147 R HN 0.126 nan 8.270 nan 0.000 0.440 148 K N 1.106 121.564 120.400 0.098 0.000 2.026 148 K HA -0.158 4.162 4.320 0.000 0.000 0.208 148 K C 1.886 178.539 176.600 0.089 0.000 1.048 148 K CA 1.520 57.857 56.287 0.082 0.000 0.929 148 K CB -0.100 32.432 32.500 0.053 0.000 0.713 148 K HN -0.055 nan 8.250 nan 0.000 0.439 149 K N -0.778 119.672 120.400 0.084 0.000 2.097 149 K HA -0.128 4.193 4.320 0.000 0.000 0.206 149 K C 1.966 178.610 176.600 0.074 0.000 1.049 149 K CA 1.194 57.517 56.287 0.060 0.000 0.933 149 K CB -0.300 32.228 32.500 0.047 0.000 0.717 149 K HN 0.078 nan 8.250 nan 0.000 0.442 150 F N 1.033 120.987 119.950 0.008 0.000 2.010 150 F HA -0.232 4.295 4.527 0.000 0.000 0.296 150 F C 2.129 177.940 175.800 0.017 0.000 1.146 150 F CA 2.020 60.030 58.000 0.017 0.000 1.181 150 F CB -0.824 38.199 39.000 0.039 0.000 0.965 150 F HN 0.112 nan 8.300 nan 0.000 0.480 151 A N 0.035 123.013 122.820 0.264 0.000 1.903 151 A HA -0.298 4.022 4.320 0.000 0.000 0.219 151 A C 1.943 179.532 177.584 0.008 0.000 1.191 151 A CA 2.442 54.564 52.037 0.141 0.000 0.638 151 A CB -1.227 17.858 19.000 0.142 0.000 0.823 151 A HN 0.556 nan 8.150 nan 0.000 0.451 152 D N -0.867 119.536 120.400 0.005 0.000 2.091 152 D HA -0.095 4.545 4.640 0.000 0.000 0.199 152 D C 2.436 178.692 176.300 -0.073 0.000 0.980 152 D CA 2.295 56.282 54.000 -0.021 0.000 0.831 152 D CB -0.858 39.941 40.800 -0.001 0.000 0.987 152 D HN 0.633 nan 8.370 nan 0.000 0.460 153 T N -1.405 113.088 114.554 -0.102 0.000 2.788 153 T HA -0.095 4.256 4.350 0.000 0.000 0.268 153 T C 2.155 176.746 174.700 -0.182 0.000 1.044 153 T CA 1.541 63.564 62.100 -0.128 0.000 1.139 153 T CB -0.456 68.337 68.868 -0.124 0.000 0.867 153 T HN -0.093 nan 8.240 nan 0.000 0.454 154 S N 1.966 117.498 115.700 -0.280 0.000 2.359 154 S HA -0.058 4.412 4.470 0.000 0.000 0.222 154 S C 1.880 176.361 174.600 -0.200 0.000 1.038 154 S CA 1.431 59.450 58.200 -0.301 0.000 1.051 154 S CB -0.746 62.231 63.200 -0.372 0.000 0.944 154 S HN 0.428 nan 8.310 nan 0.000 0.433 155 L N 2.237 123.362 121.223 -0.163 0.000 2.046 155 L HA -0.011 4.330 4.340 0.000 0.000 0.208 155 L C 2.168 178.905 176.870 -0.221 0.000 1.077 155 L CA 1.884 56.608 54.840 -0.194 0.000 0.747 155 L CB -0.717 41.252 42.059 -0.150 0.000 0.896 155 L HN 0.177 nan 8.230 nan 0.000 0.432 156 K N -0.766 119.541 120.400 -0.155 0.000 2.044 156 K HA -0.241 4.079 4.320 0.000 0.000 0.210 156 K C 2.162 178.691 176.600 -0.118 0.000 1.049 156 K CA 2.042 58.253 56.287 -0.126 0.000 0.927 156 K CB -0.366 32.084 32.500 -0.083 0.000 0.713 156 K HN 0.322 nan 8.250 nan 0.000 0.443 157 L N 1.521 122.682 121.223 -0.104 0.000 2.046 157 L HA -0.148 4.192 4.340 0.000 0.000 0.208 157 L C 2.511 179.353 176.870 -0.047 0.000 1.077 157 L CA 1.632 56.437 54.840 -0.059 0.000 0.747 157 L CB -0.501 41.509 42.059 -0.082 0.000 0.896 157 L HN 0.347 nan 8.230 nan 0.000 0.432 158 M N -0.335 119.193 119.600 -0.121 0.000 2.067 158 M HA -0.285 4.195 4.480 0.000 0.000 0.260 158 M C 2.158 178.340 176.300 -0.196 0.000 1.069 158 M CA 2.426 57.667 55.300 -0.098 0.000 1.117 158 M CB -0.185 32.295 32.600 -0.201 0.000 1.334 158 M HN 0.306 nan 8.290 nan 0.000 0.407 159 K N -0.665 119.542 120.400 -0.321 0.000 2.217 159 K HA -0.074 4.246 4.320 0.000 0.000 0.202 159 K C 1.144 177.661 176.600 -0.139 0.000 1.051 159 K CA 1.796 57.908 56.287 -0.291 0.000 0.952 159 K CB -0.482 31.651 32.500 -0.611 0.000 0.736 159 K HN 0.358 nan 8.250 nan 0.000 0.453 160 D N 0.590 120.921 120.400 -0.115 0.000 2.213 160 D HA 0.024 4.664 4.640 0.000 0.000 0.205 160 D C 1.568 177.844 176.300 -0.040 0.000 0.961 160 D CA 0.887 54.869 54.000 -0.029 0.000 0.853 160 D CB 0.140 40.947 40.800 0.013 0.000 0.967 160 D HN 0.214 nan 8.370 nan 0.000 0.496 161 L N -0.371 120.781 121.223 -0.118 0.000 2.592 161 L HA 0.234 4.574 4.340 0.000 0.000 0.227 161 L C 1.138 177.614 176.870 -0.656 0.000 1.127 161 L CA 0.214 54.896 54.840 -0.263 0.000 0.884 161 L CB 0.225 42.292 42.059 0.013 0.000 1.065 161 L HN 0.067 nan 8.230 nan 0.000 0.457 162 G N -0.146 108.149 108.800 -0.842 0.000 2.142 162 G HA2 -0.278 3.682 3.960 0.000 0.000 0.225 162 G HA3 -0.278 3.682 3.960 0.000 0.000 0.225 162 G C -0.069 174.222 174.900 -1.015 0.000 1.015 162 G CA -0.502 43.775 45.100 -1.371 0.000 0.716 162 G HN 0.133 nan 8.290 nan 0.000 0.508 163 F N 0.607 120.224 119.950 -0.556 0.000 2.385 163 F HA 0.397 4.924 4.527 0.000 0.000 0.336 163 F C 1.448 177.295 175.800 0.079 0.000 1.100 163 F CA -0.584 57.312 58.000 -0.174 0.000 1.116 163 F CB 0.910 39.825 39.000 -0.142 0.000 1.166 163 F HN 0.006 nan 8.300 nan 0.000 0.511 164 D N 1.374 122.041 120.400 0.446 0.000 2.347 164 D HA 0.135 4.775 4.640 0.000 0.000 0.215 164 D C 0.864 177.477 176.300 0.521 0.000 0.976 164 D CA 0.759 55.099 54.000 0.566 0.000 0.884 164 D CB 0.421 41.482 40.800 0.436 0.000 0.915 164 D HN 0.708 nan 8.370 nan 0.000 0.526 165 G N 0.526 109.518 108.800 0.321 0.000 2.428 165 G HA2 0.436 4.397 3.960 0.000 0.000 0.304 165 G HA3 0.436 4.397 3.960 0.000 0.000 0.304 165 G C -1.722 173.213 174.900 0.058 0.000 1.303 165 G CA -0.787 44.433 45.100 0.201 0.000 0.825 165 G HN 0.105 nan 8.290 nan 0.000 0.484 166 I N -2.033 118.555 120.570 0.029 0.000 2.608 166 I HA 0.827 4.997 4.170 0.000 0.000 0.295 166 I C -1.799 174.340 176.117 0.036 0.000 1.049 166 I CA -0.953 60.346 61.300 -0.003 0.000 1.063 166 I CB 2.639 40.639 38.000 -0.000 0.000 1.248 166 I HN 0.371 nan 8.210 nan 0.000 0.424 167 D N 5.278 125.723 120.400 0.074 0.000 2.492 167 D HA 0.594 5.235 4.640 0.000 0.000 0.248 167 D C -1.130 175.344 176.300 0.290 0.000 1.101 167 D CA -0.222 53.857 54.000 0.132 0.000 0.840 167 D CB 1.658 42.528 40.800 0.116 0.000 1.209 167 D HN 0.533 nan 8.370 nan 0.000 0.524 168 I N 3.285 124.045 120.570 0.317 0.000 2.428 168 I HA 0.318 4.488 4.170 0.000 0.000 0.296 168 I C 0.352 176.720 176.117 0.418 0.000 0.985 168 I CA -0.326 61.233 61.300 0.431 0.000 1.260 168 I CB 1.404 39.637 38.000 0.388 0.000 1.389 168 I HN 0.391 nan 8.210 nan 0.000 0.484 169 N N 5.574 124.556 118.700 0.471 0.000 2.746 169 N HA 0.128 4.868 4.740 0.000 0.000 0.250 169 N C -1.699 173.924 175.510 0.188 0.000 1.146 169 N CA -0.546 52.721 53.050 0.362 0.000 0.828 169 N CB 0.679 39.465 38.487 0.497 0.000 1.158 169 N HN 0.502 nan 8.380 nan 0.000 0.519 170 W N 3.608 124.680 121.300 -0.380 0.000 2.311 170 W HA 0.373 5.033 4.660 0.000 0.000 0.317 170 W C -0.936 175.286 176.519 -0.495 0.000 1.065 170 W CA -0.847 56.067 57.345 -0.717 0.000 1.364 170 W CB 0.321 28.841 29.460 -1.568 0.000 1.233 170 W HN 0.366 nan 8.180 nan 0.000 0.409 171 E N 5.475 125.553 120.200 -0.203 0.000 2.121 171 E HA 0.316 4.666 4.350 0.000 0.000 0.255 171 E C -1.498 174.742 176.600 -0.602 0.000 0.906 171 E CA -0.118 55.669 56.400 -1.022 0.000 0.745 171 E CB 0.827 29.878 29.700 -1.081 0.000 1.155 171 E HN 0.249 nan 8.360 nan 0.000 0.424 172 Y N 1.297 121.576 120.300 -0.036 0.000 2.544 172 Y HA 0.326 4.876 4.550 0.000 0.000 0.342 172 Y C -2.180 173.387 175.900 -0.556 0.000 1.062 172 Y CA -2.922 55.037 58.100 -0.236 0.000 1.023 172 Y CB 2.086 40.474 38.460 -0.120 0.000 1.308 172 Y HN 0.313 nan 8.280 nan 0.000 0.457 173 P HA -0.041 nan 4.420 nan 0.000 0.257 173 P C 0.345 177.437 177.300 -0.347 0.000 1.359 173 P CA 0.432 62.891 63.100 -1.069 0.000 1.239 173 P CB -0.097 30.855 31.700 -1.246 0.000 1.549 174 E N 1.987 122.110 120.200 -0.128 0.000 2.533 174 E HA -0.137 4.213 4.350 0.000 0.000 0.203 174 E C -0.389 176.193 176.600 -0.031 0.000 1.101 174 E CA 0.339 56.719 56.400 -0.034 0.000 0.894 174 E CB -0.554 29.162 29.700 0.025 0.000 0.843 174 E HN 0.481 nan 8.360 nan 0.000 0.552 175 D N -2.023 118.348 120.400 -0.049 0.000 2.710 175 D HA 0.002 4.642 4.640 0.000 0.000 0.276 175 D C 0.215 176.496 176.300 -0.031 0.000 1.267 175 D CA -0.716 53.269 54.000 -0.026 0.000 0.772 175 D CB 0.511 41.310 40.800 -0.001 0.000 1.299 175 D HN -0.159 nan 8.370 nan 0.000 0.421 176 E N 0.427 120.619 120.200 -0.014 0.000 2.136 176 E HA -0.333 4.017 4.350 0.000 0.000 0.202 176 E C 1.612 178.213 176.600 0.002 0.000 1.019 176 E CA 2.399 58.795 56.400 -0.006 0.000 0.819 176 E CB 0.032 29.733 29.700 0.001 0.000 0.739 176 E HN 0.406 nan 8.360 nan 0.000 0.458 177 K N 0.257 120.663 120.400 0.011 0.000 2.057 177 K HA -0.105 4.215 4.320 0.000 0.000 0.206 177 K C 2.161 178.782 176.600 0.036 0.000 1.050 177 K CA 1.863 58.167 56.287 0.027 0.000 0.935 177 K CB -0.243 32.278 32.500 0.035 0.000 0.715 177 K HN 0.245 nan 8.250 nan 0.000 0.439 178 Q N -0.238 119.572 119.800 0.017 0.000 2.124 178 Q HA -0.076 4.265 4.340 0.000 0.000 0.202 178 Q C 2.129 178.051 176.000 -0.130 0.000 0.977 178 Q CA 1.357 57.159 55.803 -0.002 0.000 0.850 178 Q CB -0.243 28.456 28.738 -0.065 0.000 0.901 178 Q HN 0.472 nan 8.270 nan 0.000 0.429 179 A N 1.643 124.398 122.820 -0.108 0.000 1.865 179 A HA -0.265 4.056 4.320 0.000 0.000 0.217 179 A C 1.799 179.398 177.584 0.024 0.000 1.191 179 A CA 1.934 53.936 52.037 -0.059 0.000 0.623 179 A CB -0.703 18.279 19.000 -0.031 0.000 0.826 179 A HN 0.297 nan 8.150 nan 0.000 0.444 180 N N 0.438 119.155 118.700 0.028 0.000 2.104 180 N HA -0.126 4.614 4.740 0.000 0.000 0.190 180 N C 1.214 176.769 175.510 0.075 0.000 1.024 180 N CA 1.636 54.714 53.050 0.047 0.000 0.853 180 N CB -0.320 38.191 38.487 0.040 0.000 1.008 180 N HN 0.464 nan 8.380 nan 0.000 0.424 181 D N -0.595 119.866 120.400 0.102 0.000 2.219 181 D HA -0.126 4.514 4.640 0.000 0.000 0.205 181 D C 1.508 177.949 176.300 0.234 0.000 0.970 181 D CA 0.462 54.552 54.000 0.150 0.000 0.851 181 D CB -0.251 40.669 40.800 0.200 0.000 0.943 181 D HN 0.210 nan 8.370 nan 0.000 0.488 182 F N 1.532 121.487 119.950 0.009 0.000 2.325 182 F HA -0.099 4.428 4.527 0.000 0.000 0.299 182 F C 2.045 177.811 175.800 -0.056 0.000 1.090 182 F CA 0.245 58.234 58.000 -0.018 0.000 1.392 182 F CB -0.409 38.455 39.000 -0.226 0.000 1.053 182 F HN -0.236 nan 8.300 nan 0.000 0.521 183 V N 0.540 120.468 119.914 0.022 0.000 2.261 183 V HA -0.308 3.812 4.120 0.000 0.000 0.246 183 V C 2.626 178.644 176.094 -0.127 0.000 1.047 183 V CA 1.832 64.094 62.300 -0.064 0.000 1.015 183 V CB -0.814 31.031 31.823 0.036 0.000 0.642 183 V HN 0.264 nan 8.190 nan 0.000 0.446 184 L N -0.821 120.376 121.223 -0.042 0.000 2.083 184 L HA -0.195 4.146 4.340 0.000 0.000 0.209 184 L C 2.472 179.289 176.870 -0.089 0.000 1.083 184 L CA 1.272 56.071 54.840 -0.070 0.000 0.752 184 L CB -0.588 41.471 42.059 0.000 0.000 0.899 184 L HN 0.344 nan 8.230 nan 0.000 0.433 185 L N -0.504 120.705 121.223 -0.022 0.000 2.027 185 L HA -0.211 4.129 4.340 0.000 0.000 0.206 185 L C 2.341 179.159 176.870 -0.086 0.000 1.074 185 L CA 1.560 56.377 54.840 -0.039 0.000 0.745 185 L CB -0.328 41.720 42.059 -0.018 0.000 0.898 185 L HN 0.053 nan 8.230 nan 0.000 0.433 186 L N -0.066 121.059 121.223 -0.164 0.000 2.046 186 L HA -0.224 4.117 4.340 0.000 0.000 0.208 186 L C 2.557 179.175 176.870 -0.421 0.000 1.077 186 L CA 1.823 56.518 54.840 -0.242 0.000 0.747 186 L CB -1.102 40.751 42.059 -0.343 0.000 0.896 186 L HN 0.373 nan 8.230 nan 0.000 0.432 187 K N -0.649 119.267 120.400 -0.806 0.000 2.044 187 K HA -0.225 4.096 4.320 0.000 0.000 0.210 187 K C 2.015 178.406 176.600 -0.347 0.000 1.049 187 K CA 1.614 57.282 56.287 -1.031 0.000 0.927 187 K CB -0.108 31.846 32.500 -0.911 0.000 0.713 187 K HN 0.287 nan 8.250 nan 0.000 0.443 188 A N 0.833 123.543 122.820 -0.183 0.000 1.877 188 A HA -0.192 4.128 4.320 0.000 0.000 0.216 188 A C 2.484 180.079 177.584 0.018 0.000 1.186 188 A CA 1.762 53.776 52.037 -0.038 0.000 0.620 188 A CB -1.118 17.892 19.000 0.016 0.000 0.822 188 A HN 0.595 nan 8.150 nan 0.000 0.443 189 C N -1.294 118.032 119.300 0.043 0.000 2.425 189 C HA -0.043 4.417 4.460 0.000 0.000 0.277 189 C C 2.846 177.879 174.990 0.072 0.000 1.280 189 C CA 1.399 60.478 59.018 0.103 0.000 1.744 189 C CB -1.217 26.624 27.740 0.168 0.000 1.989 189 C HN 0.769 nan 8.230 nan 0.000 0.491 190 R N 1.681 122.202 120.500 0.034 0.000 2.070 190 R HA -0.108 4.232 4.340 0.000 0.000 0.233 190 R C 1.929 178.293 176.300 0.107 0.000 1.137 190 R CA 1.898 58.050 56.100 0.088 0.000 0.945 190 R CB -0.715 29.664 30.300 0.131 0.000 0.845 190 R HN 0.573 nan 8.270 nan 0.000 0.430 191 E N -0.159 120.085 120.200 0.074 0.000 2.118 191 E HA -0.214 4.137 4.350 0.000 0.000 0.195 191 E C 1.918 178.579 176.600 0.102 0.000 0.992 191 E CA 1.337 57.789 56.400 0.087 0.000 0.804 191 E CB -0.210 29.525 29.700 0.058 0.000 0.741 191 E HN 0.532 nan 8.360 nan 0.000 0.458 192 A N 0.941 123.817 122.820 0.092 0.000 1.855 192 A HA -0.165 4.155 4.320 0.000 0.000 0.215 192 A C 2.114 179.779 177.584 0.135 0.000 1.191 192 A CA 1.089 53.184 52.037 0.098 0.000 0.613 192 A CB -0.564 18.479 19.000 0.070 0.000 0.829 192 A HN 0.107 nan 8.150 nan 0.000 0.442 193 L N 0.164 121.470 121.223 0.138 0.000 2.083 193 L HA -0.167 4.173 4.340 0.000 0.000 0.209 193 L C 1.901 178.961 176.870 0.317 0.000 1.083 193 L CA 1.934 56.897 54.840 0.205 0.000 0.752 193 L CB -0.704 41.480 42.059 0.207 0.000 0.899 193 L HN 0.325 nan 8.230 nan 0.000 0.433 194 D N -0.577 119.964 120.400 0.235 0.000 2.097 194 D HA -0.157 4.483 4.640 0.000 0.000 0.195 194 D C 2.273 178.698 176.300 0.208 0.000 0.989 194 D CA 1.448 55.576 54.000 0.212 0.000 0.827 194 D CB -0.203 40.691 40.800 0.156 0.000 0.966 194 D HN 0.304 nan 8.370 nan 0.000 0.456 195 A N -0.101 122.831 122.820 0.187 0.000 1.917 195 A HA -0.252 4.068 4.320 0.000 0.000 0.219 195 A C 2.220 179.939 177.584 0.224 0.000 1.182 195 A CA 1.507 53.645 52.037 0.168 0.000 0.633 195 A CB -1.167 17.920 19.000 0.146 0.000 0.819 195 A HN 0.411 nan 8.150 nan 0.000 0.448 196 Y N 1.000 121.397 120.300 0.161 0.000 2.181 196 Y HA -0.201 4.349 4.550 0.000 0.000 0.288 196 Y C 2.809 178.909 175.900 0.334 0.000 1.146 196 Y CA 1.897 60.129 58.100 0.219 0.000 1.164 196 Y CB -0.160 38.371 38.460 0.118 0.000 0.982 196 Y HN 0.330 nan 8.280 nan 0.000 0.515 197 S N 0.381 116.322 115.700 0.400 0.000 2.370 197 S HA -0.265 4.205 4.470 0.000 0.000 0.226 197 S C 2.235 176.910 174.600 0.125 0.000 1.033 197 S CA 1.052 59.415 58.200 0.271 0.000 1.011 197 S CB -0.820 62.514 63.200 0.223 0.000 0.852 197 S HN 0.645 nan 8.310 nan 0.000 0.457 198 A N 1.950 124.834 122.820 0.108 0.000 1.883 198 A HA -0.178 4.143 4.320 0.000 0.000 0.217 198 A C 1.993 179.565 177.584 -0.020 0.000 1.186 198 A CA 1.657 53.722 52.037 0.046 0.000 0.624 198 A CB -0.524 18.509 19.000 0.056 0.000 0.822 198 A HN 0.492 nan 8.150 nan 0.000 0.444 199 K N -1.235 119.137 120.400 -0.046 0.000 2.360 199 K HA -0.114 4.207 4.320 0.000 0.000 0.201 199 K C -0.270 176.006 176.600 -0.540 0.000 1.046 199 K CA 1.175 57.313 56.287 -0.248 0.000 0.945 199 K CB -0.161 32.178 32.500 -0.268 0.000 0.750 199 K HN 0.711 nan 8.250 nan 0.000 0.464 200 H N -1.329 117.636 119.070 -0.176 0.000 2.439 200 H HA 0.160 4.717 4.556 0.000 0.000 0.230 200 H C -2.215 173.062 175.328 -0.085 0.000 1.420 200 H CA -1.651 54.302 56.048 -0.158 0.000 1.305 200 H CB 0.943 30.552 29.762 -0.256 0.000 1.667 200 H HN -0.018 nan 8.280 nan 0.000 0.515 201 P HA -0.132 nan 4.420 nan 0.000 0.219 201 P C 0.409 177.706 177.300 -0.004 0.000 1.146 201 P CA 1.209 64.305 63.100 -0.006 0.000 0.808 201 P CB 0.245 31.932 31.700 -0.022 0.000 0.779 202 N N -1.084 117.616 118.700 -0.001 0.000 2.434 202 N HA 0.099 4.839 4.740 0.000 0.000 0.196 202 N C 0.989 176.494 175.510 -0.007 0.000 1.183 202 N CA -0.031 53.016 53.050 -0.005 0.000 0.849 202 N CB 0.002 38.487 38.487 -0.004 0.000 0.992 202 N HN 0.154 nan 8.380 nan 0.000 0.460 203 G N -0.327 108.471 108.800 -0.003 0.000 3.107 203 G HA2 0.406 4.366 3.960 0.000 0.000 0.232 203 G HA3 0.406 4.366 3.960 0.000 0.000 0.232 203 G C -0.641 174.198 174.900 -0.101 0.000 1.339 203 G CA -0.574 44.509 45.100 -0.029 0.000 1.033 203 G HN -0.026 nan 8.290 nan 0.000 0.567 204 K N 0.314 120.582 120.400 -0.220 0.000 2.095 204 K HA 0.379 4.699 4.320 0.000 0.000 0.252 204 K C -0.337 175.842 176.600 -0.702 0.000 0.977 204 K CA -0.768 55.289 56.287 -0.384 0.000 0.900 204 K CB 1.293 33.568 32.500 -0.374 0.000 1.060 204 K HN 0.142 nan 8.250 nan 0.000 0.449 205 K N 1.349 121.461 120.400 -0.480 0.000 2.126 205 K HA 0.316 4.636 4.320 0.000 0.000 0.257 205 K C -0.174 176.050 176.600 -0.626 0.000 1.007 205 K CA 0.005 56.057 56.287 -0.391 0.000 0.928 205 K CB 0.336 32.769 32.500 -0.112 0.000 1.013 205 K HN 0.371 nan 8.250 nan 0.000 0.473 206 F N 0.842 120.877 119.950 0.141 0.000 2.507 206 F HA 0.301 4.829 4.527 0.000 0.000 0.327 206 F C 0.122 175.990 175.800 0.113 0.000 1.068 206 F CA -1.318 56.768 58.000 0.144 0.000 0.965 206 F CB 0.972 40.066 39.000 0.157 0.000 1.192 206 F HN -0.019 nan 8.300 nan 0.000 0.476 207 L N 2.827 124.225 121.223 0.291 0.000 2.357 207 L HA 0.472 4.812 4.340 0.000 0.000 0.273 207 L C -0.570 176.342 176.870 0.071 0.000 1.080 207 L CA -0.679 54.246 54.840 0.143 0.000 0.803 207 L CB 0.972 43.101 42.059 0.116 0.000 1.174 207 L HN 0.446 nan 8.230 nan 0.000 0.443 208 L N 2.653 123.863 121.223 -0.022 0.000 2.406 208 L HA 0.725 5.065 4.340 0.000 0.000 0.272 208 L C -0.097 176.649 176.870 -0.206 0.000 0.980 208 L CA 0.143 54.951 54.840 -0.053 0.000 0.831 208 L CB 1.688 43.745 42.059 -0.002 0.000 1.253 208 L HN 0.869 nan 8.230 nan 0.000 0.406 209 T N 2.767 117.181 114.554 -0.234 0.000 2.887 209 T HA 0.850 5.200 4.350 0.000 0.000 0.292 209 T C -0.389 174.219 174.700 -0.153 0.000 1.087 209 T CA -0.695 61.187 62.100 -0.363 0.000 1.009 209 T CB 1.693 70.161 68.868 -0.667 0.000 1.203 209 T HN 0.760 nan 8.240 nan 0.000 0.518 210 I N -1.921 118.578 120.570 -0.119 0.000 2.802 210 I HA 0.845 5.015 4.170 0.000 0.000 0.298 210 I C -0.694 175.555 176.117 0.219 0.000 1.176 210 I CA -1.829 59.521 61.300 0.083 0.000 1.025 210 I CB 1.953 39.975 38.000 0.038 0.000 1.243 210 I HN 0.919 nan 8.210 nan 0.000 0.424 211 A N 3.612 126.646 122.820 0.356 0.000 2.269 211 A HA 0.687 5.007 4.320 0.000 0.000 0.302 211 A C 0.177 178.012 177.584 0.417 0.000 1.266 211 A CA -0.197 52.100 52.037 0.433 0.000 0.894 211 A CB 0.081 19.399 19.000 0.530 0.000 1.147 211 A HN 0.897 nan 8.150 nan 0.000 0.537 212 S N 2.865 118.834 115.700 0.448 0.000 2.621 212 S HA 0.798 5.268 4.470 0.000 0.000 0.302 212 S C -2.975 171.898 174.600 0.455 0.000 1.093 212 S CA -1.734 56.786 58.200 0.533 0.000 1.017 212 S CB 1.685 65.364 63.200 0.798 0.000 1.077 212 S HN 0.503 nan 8.310 nan 0.000 0.517 213 P HA 0.268 nan 4.420 nan 0.000 0.281 213 P C 0.311 177.831 177.300 0.367 0.000 1.286 213 P CA -0.288 63.038 63.100 0.377 0.000 0.772 213 P CB 1.069 32.890 31.700 0.203 0.000 0.862 214 A N 4.015 126.971 122.820 0.226 0.000 2.119 214 A HA 0.145 4.465 4.320 0.000 0.000 0.217 214 A C 1.390 179.107 177.584 0.221 0.000 1.153 214 A CA 0.735 52.914 52.037 0.237 0.000 0.692 214 A CB -0.830 18.324 19.000 0.258 0.000 0.799 214 A HN 0.595 nan 8.150 nan 0.000 0.458 215 G N 0.095 108.867 108.800 -0.047 0.000 2.364 215 G HA2 0.407 4.367 3.960 0.000 0.000 0.267 215 G HA3 0.407 4.367 3.960 0.000 0.000 0.267 215 G C -1.483 173.126 174.900 -0.485 0.000 1.233 215 G CA -0.842 44.119 45.100 -0.230 0.000 0.885 215 G HN 0.093 nan 8.290 nan 0.000 0.490 216 P HA -0.158 nan 4.420 nan 0.000 0.215 216 P C 1.779 178.708 177.300 -0.618 0.000 1.157 216 P CA 1.098 63.606 63.100 -0.988 0.000 0.874 216 P CB 0.255 31.737 31.700 -0.364 0.000 0.790 217 Q N -1.150 118.473 119.800 -0.295 0.000 2.297 217 Q HA -0.179 4.161 4.340 0.000 0.000 0.208 217 Q C 1.599 177.462 176.000 -0.228 0.000 0.981 217 Q CA 1.337 57.023 55.803 -0.196 0.000 0.876 217 Q CB -0.445 28.238 28.738 -0.093 0.000 0.921 217 Q HN 0.455 nan 8.270 nan 0.000 0.446 218 N N -1.163 117.339 118.700 -0.331 0.000 2.414 218 N HA -0.075 4.665 4.740 0.000 0.000 0.189 218 N C 1.486 176.915 175.510 -0.135 0.000 1.039 218 N CA 0.614 53.484 53.050 -0.300 0.000 0.889 218 N CB -0.019 38.104 38.487 -0.607 0.000 1.085 218 N HN 0.308 nan 8.380 nan 0.000 0.442 219 Y N 0.153 120.445 120.300 -0.014 0.000 2.483 219 Y HA 0.139 4.689 4.550 0.000 0.000 0.291 219 Y C 1.328 177.227 175.900 -0.001 0.000 1.143 219 Y CA 0.434 58.565 58.100 0.051 0.000 1.289 219 Y CB -0.405 38.164 38.460 0.182 0.000 0.983 219 Y HN -0.001 nan 8.280 nan 0.000 0.556 220 N N 1.193 119.907 118.700 0.023 0.000 2.512 220 N HA -0.086 4.655 4.740 0.000 0.000 0.183 220 N C 1.100 176.626 175.510 0.027 0.000 1.073 220 N CA 0.894 53.980 53.050 0.060 0.000 0.911 220 N CB -0.060 38.403 38.487 -0.040 0.000 0.964 220 N HN 0.599 nan 8.380 nan 0.000 0.447 221 K N 0.044 120.447 120.400 0.005 0.000 2.323 221 K HA 0.154 4.475 4.320 0.000 0.000 0.197 221 K C 0.550 177.157 176.600 0.011 0.000 1.043 221 K CA 0.043 56.327 56.287 -0.006 0.000 0.997 221 K CB 0.513 32.992 32.500 -0.035 0.000 0.807 221 K HN 0.105 nan 8.250 nan 0.000 0.497 222 L N 1.836 123.087 121.223 0.047 0.000 2.426 222 L HA 0.064 4.404 4.340 0.000 0.000 0.271 222 L C 0.417 177.311 176.870 0.039 0.000 1.169 222 L CA -0.182 54.696 54.840 0.063 0.000 0.836 222 L CB 0.271 42.408 42.059 0.129 0.000 1.112 222 L HN -0.184 nan 8.230 nan 0.000 0.465 223 K N 2.902 123.324 120.400 0.037 0.000 2.737 223 K HA 0.156 4.476 4.320 0.000 0.000 0.251 223 K C 1.129 177.755 176.600 0.044 0.000 1.280 223 K CA -0.022 56.281 56.287 0.027 0.000 1.219 223 K CB -0.267 32.250 32.500 0.028 0.000 1.587 223 K HN 0.505 nan 8.250 nan 0.000 0.279 224 L N 0.012 121.253 121.223 0.030 0.000 1.978 224 L HA -0.350 3.990 4.340 0.000 0.000 0.218 224 L C 2.252 179.188 176.870 0.108 0.000 1.075 224 L CA 1.884 56.761 54.840 0.062 0.000 0.767 224 L CB -0.663 41.215 42.059 -0.301 0.000 0.890 224 L HN 0.536 nan 8.230 nan 0.000 0.434 225 A N -0.974 121.847 122.820 0.000 0.000 1.940 225 A HA -0.219 4.101 4.320 0.000 0.000 0.219 225 A C 2.264 179.864 177.584 0.027 0.000 1.176 225 A CA 1.670 53.713 52.037 0.009 0.000 0.631 225 A CB -0.421 18.565 19.000 -0.024 0.000 0.814 225 A HN 0.397 nan 8.150 nan 0.000 0.446 226 E N -0.309 119.908 120.200 0.028 0.000 2.047 226 E HA -0.137 4.213 4.350 0.000 0.000 0.191 226 E C 2.098 178.717 176.600 0.032 0.000 0.987 226 E CA 1.373 57.784 56.400 0.018 0.000 0.799 226 E CB -0.346 29.386 29.700 0.054 0.000 0.752 226 E HN 0.723 nan 8.360 nan 0.000 0.449 227 M N 0.437 120.083 119.600 0.077 0.000 2.149 227 M HA -0.194 4.286 4.480 0.000 0.000 0.261 227 M C 1.924 178.237 176.300 0.021 0.000 1.064 227 M CA 1.631 56.951 55.300 0.033 0.000 1.102 227 M CB -0.279 32.228 32.600 -0.155 0.000 1.369 227 M HN -0.057 nan 8.290 nan 0.000 0.408 228 D N 0.655 121.176 120.400 0.201 0.000 2.182 228 D HA -0.156 4.484 4.640 0.000 0.000 0.201 228 D C 1.662 177.979 176.300 0.030 0.000 0.986 228 D CA 1.310 55.484 54.000 0.290 0.000 0.847 228 D CB 0.074 41.100 40.800 0.376 0.000 0.942 228 D HN 0.262 nan 8.370 nan 0.000 0.467 229 K N -1.087 119.217 120.400 -0.159 0.000 2.211 229 K HA -0.181 4.139 4.320 0.000 0.000 0.204 229 K C 1.457 177.793 176.600 -0.440 0.000 1.047 229 K CA 1.129 57.204 56.287 -0.354 0.000 0.935 229 K CB -0.190 31.967 32.500 -0.572 0.000 0.728 229 K HN 0.433 nan 8.250 nan 0.000 0.452 230 Y N 0.109 120.385 120.300 -0.041 0.000 2.497 230 Y HA 0.170 4.720 4.550 0.000 0.000 0.265 230 Y C 0.669 176.516 175.900 -0.087 0.000 1.111 230 Y CA -0.474 57.589 58.100 -0.061 0.000 1.288 230 Y CB 0.433 38.835 38.460 -0.096 0.000 1.082 230 Y HN -0.143 nan 8.280 nan 0.000 0.536 231 L N 0.288 121.502 121.223 -0.015 0.000 2.307 231 L HA 0.197 4.537 4.340 0.000 0.000 0.282 231 L C 0.306 177.161 176.870 -0.026 0.000 1.051 231 L CA -0.201 54.568 54.840 -0.118 0.000 0.804 231 L CB 1.483 43.299 42.059 -0.404 0.000 1.197 231 L HN 0.054 nan 8.230 nan 0.000 0.431 232 D N 1.623 121.988 120.400 -0.057 0.000 2.084 232 D HA -0.039 4.601 4.640 0.000 0.000 0.196 232 D C -0.406 176.037 176.300 0.239 0.000 0.985 232 D CA 2.012 56.045 54.000 0.055 0.000 0.826 232 D CB 0.208 40.992 40.800 -0.028 0.000 0.978 232 D HN 0.375 nan 8.370 nan 0.000 0.456 233 F N -3.452 116.538 119.950 0.066 0.000 2.741 233 F HA 0.587 5.114 4.527 0.000 0.000 0.313 233 F C -2.023 173.889 175.800 0.186 0.000 1.153 233 F CA -1.629 56.482 58.000 0.184 0.000 0.931 233 F CB 0.658 39.731 39.000 0.121 0.000 1.335 233 F HN -0.314 nan 8.300 nan 0.000 0.460 234 W N 1.418 122.922 121.300 0.341 0.000 2.656 234 W HA 0.525 5.185 4.660 0.000 0.000 0.327 234 W C -0.917 175.794 176.519 0.320 0.000 1.041 234 W CA -0.786 56.716 57.345 0.262 0.000 1.229 234 W CB 1.596 31.219 29.460 0.273 0.000 1.397 234 W HN 0.323 nan 8.180 nan 0.000 0.479 235 N N 3.844 122.847 118.700 0.505 0.000 2.589 235 N HA 0.178 4.918 4.740 0.000 0.000 0.232 235 N C -1.085 174.613 175.510 0.313 0.000 1.015 235 N CA -0.579 52.711 53.050 0.400 0.000 0.931 235 N CB 1.450 40.187 38.487 0.417 0.000 1.150 235 N HN 0.323 nan 8.380 nan 0.000 0.512 236 L N 2.949 124.278 121.223 0.176 0.000 2.433 236 L HA 0.203 4.544 4.340 0.000 0.000 0.275 236 L C 0.462 177.292 176.870 -0.067 0.000 1.128 236 L CA 0.233 55.093 54.840 0.034 0.000 0.875 236 L CB 0.206 42.164 42.059 -0.168 0.000 1.171 236 L HN 0.409 nan 8.230 nan 0.000 0.463 237 M N 6.335 125.881 119.600 -0.090 0.000 2.821 237 M HA 0.188 4.669 4.480 0.000 0.000 0.305 237 M C 0.503 176.429 176.300 -0.624 0.000 1.466 237 M CA 0.096 55.078 55.300 -0.531 0.000 1.526 237 M CB 0.071 32.565 32.600 -0.176 0.000 1.321 237 M HN 0.766 nan 8.290 nan 0.000 0.492 238 A N 4.882 127.267 122.820 -0.726 0.000 3.245 238 A HA 0.515 4.835 4.320 0.000 0.000 0.282 238 A C -0.936 176.194 177.584 -0.757 0.000 1.417 238 A CA -0.382 51.436 52.037 -0.365 0.000 1.149 238 A CB -0.543 18.374 19.000 -0.139 0.000 1.155 238 A HN 0.763 nan 8.150 nan 0.000 0.602 239 Y N -3.885 116.016 120.300 -0.664 0.000 2.788 239 Y HA 0.469 5.019 4.550 0.000 0.000 0.335 239 Y C -0.370 175.292 175.900 -0.395 0.000 1.287 239 Y CA -2.028 55.667 58.100 -0.674 0.000 1.068 239 Y CB 0.078 38.421 38.460 -0.196 0.000 1.340 239 Y HN 0.240 nan 8.280 nan 0.000 0.449 240 D N 0.360 120.858 120.400 0.163 0.000 2.689 240 D HA -0.189 4.452 4.640 0.000 0.000 0.237 240 D C 0.175 176.774 176.300 0.498 0.000 1.148 240 D CA 0.939 55.158 54.000 0.365 0.000 0.656 240 D CB -0.877 40.103 40.800 0.301 0.000 1.050 240 D HN 0.425 nan 8.370 nan 0.000 0.426 241 F N 0.383 120.515 119.950 0.304 0.000 2.335 241 F HA -0.002 4.526 4.527 0.000 0.000 0.296 241 F C 1.937 178.018 175.800 0.467 0.000 1.091 241 F CA 0.409 58.580 58.000 0.285 0.000 1.399 241 F CB -0.253 38.943 39.000 0.327 0.000 1.067 241 F HN -0.029 nan 8.300 nan 0.000 0.520 242 S N -1.395 114.587 115.700 0.470 0.000 2.599 242 S HA 0.906 5.376 4.470 0.000 0.000 0.294 242 S C -0.141 174.215 174.600 -0.408 0.000 1.094 242 S CA -0.229 58.040 58.200 0.114 0.000 0.931 242 S CB 2.465 65.753 63.200 0.148 0.000 1.093 242 S HN 0.392 nan 8.310 nan 0.000 0.488 243 G N 0.397 108.532 108.800 -1.109 0.000 2.325 243 G HA2 0.386 4.346 3.960 0.000 0.000 0.295 243 G HA3 0.386 4.346 3.960 0.000 0.000 0.295 243 G C 0.462 174.812 174.900 -0.916 0.000 1.274 243 G CA 0.038 44.350 45.100 -1.313 0.000 0.857 243 G HN 1.354 nan 8.290 nan 0.000 0.499 244 S N -0.996 114.506 115.700 -0.330 0.000 2.402 244 S HA -0.222 4.248 4.470 0.000 0.000 0.233 244 S C 2.041 176.852 174.600 0.351 0.000 1.030 244 S CA 2.445 60.780 58.200 0.224 0.000 1.003 244 S CB -0.897 62.463 63.200 0.267 0.000 0.813 244 S HN 1.343 nan 8.310 nan 0.000 0.477 245 W N 1.927 123.377 121.300 0.250 0.000 2.632 245 W HA 0.313 4.974 4.660 0.000 0.000 0.248 245 W C -0.144 176.530 176.519 0.259 0.000 1.259 245 W CA -0.041 57.431 57.345 0.212 0.000 1.288 245 W CB -0.597 28.956 29.460 0.154 0.000 1.136 245 W HN 0.016 nan 8.180 nan 0.000 0.640 246 D N 0.611 121.091 120.400 0.133 0.000 2.437 246 D HA 0.169 4.809 4.640 0.000 0.000 0.259 246 D C 0.714 177.200 176.300 0.309 0.000 1.118 246 D CA -0.444 53.671 54.000 0.192 0.000 1.017 246 D CB 1.344 42.155 40.800 0.018 0.000 1.120 246 D HN -0.078 nan 8.370 nan 0.000 0.541 247 K N -0.658 119.859 120.400 0.195 0.000 2.370 247 K HA 0.238 4.558 4.320 0.000 0.000 0.194 247 K C -0.217 176.454 176.600 0.119 0.000 1.070 247 K CA 0.073 56.389 56.287 0.048 0.000 0.998 247 K CB 1.037 33.534 32.500 -0.005 0.000 0.911 247 K HN 0.032 nan 8.250 nan 0.000 0.533 248 V N 1.736 121.758 119.914 0.180 0.000 2.680 248 V HA 0.173 4.293 4.120 0.000 0.000 0.309 248 V C -0.503 175.456 176.094 -0.225 0.000 1.052 248 V CA -0.952 61.376 62.300 0.047 0.000 0.908 248 V CB 1.939 33.731 31.823 -0.053 0.000 1.001 248 V HN 0.266 nan 8.190 nan 0.000 0.431 249 S N 3.126 118.501 115.700 -0.541 0.000 2.549 249 S HA 0.682 5.152 4.470 0.000 0.000 0.283 249 S C 0.141 174.160 174.600 -0.968 0.000 1.320 249 S CA 0.040 57.379 58.200 -1.436 0.000 1.058 249 S CB 1.229 63.696 63.200 -1.221 0.000 0.882 249 S HN 1.249 nan 8.310 nan 0.000 0.498 250 G N 0.708 108.932 108.800 -0.961 0.000 2.733 250 G HA2 0.550 4.510 3.960 0.000 0.000 0.288 250 G HA3 0.550 4.510 3.960 0.000 0.000 0.288 250 G C -1.707 173.030 174.900 -0.272 0.000 1.373 250 G CA -1.053 43.772 45.100 -0.458 0.000 0.895 250 G HN 0.833 nan 8.290 nan 0.000 0.479 251 H N 0.492 119.577 119.070 0.025 0.000 2.742 251 H HA 0.235 4.791 4.556 0.000 0.000 0.302 251 H C 1.465 176.925 175.328 0.221 0.000 1.069 251 H CA -0.200 55.922 56.048 0.123 0.000 1.446 251 H CB 1.658 31.499 29.762 0.131 0.000 1.462 251 H HN 0.517 nan 8.280 nan 0.000 0.499 252 M N 1.368 121.141 119.600 0.288 0.000 2.558 252 M HA 0.070 4.550 4.480 0.000 0.000 0.255 252 M C 0.144 176.399 176.300 -0.075 0.000 1.113 252 M CA 0.910 56.336 55.300 0.211 0.000 1.097 252 M CB 0.666 33.356 32.600 0.150 0.000 1.426 252 M HN 0.318 nan 8.290 nan 0.000 0.488 253 S N -0.012 115.651 115.700 -0.061 0.000 2.801 253 S HA 0.271 4.741 4.470 0.000 0.000 0.236 253 S C -0.612 174.000 174.600 0.021 0.000 0.852 253 S CA -1.029 56.956 58.200 -0.359 0.000 1.089 253 S CB -1.318 61.721 63.200 -0.270 0.000 1.376 253 S HN 0.631 nan 8.310 nan 0.000 0.470 254 N N 0.770 119.635 118.700 0.274 0.000 2.503 254 N HA 0.231 4.971 4.740 0.000 0.000 0.267 254 N C 0.962 176.507 175.510 0.059 0.000 1.214 254 N CA -0.497 52.626 53.050 0.122 0.000 0.959 254 N CB 1.140 39.685 38.487 0.097 0.000 1.142 254 N HN 0.020 nan 8.380 nan 0.000 0.455 255 V N 0.444 120.254 119.914 -0.173 0.000 2.302 255 V HA 0.067 4.187 4.120 0.000 0.000 0.243 255 V C 0.481 176.253 176.094 -0.537 0.000 1.036 255 V CA 1.210 63.198 62.300 -0.521 0.000 1.020 255 V CB -0.637 30.671 31.823 -0.858 0.000 0.657 255 V HN 0.552 nan 8.190 nan 0.000 0.453 256 F N -0.512 119.378 119.950 -0.100 0.000 2.538 256 F HA 0.537 5.064 4.527 0.000 0.000 0.325 256 F C -2.452 173.324 175.800 -0.040 0.000 1.066 256 F CA -2.801 55.158 58.000 -0.069 0.000 0.946 256 F CB 1.311 40.277 39.000 -0.056 0.000 1.199 256 F HN -0.122 nan 8.300 nan 0.000 0.473 257 P HA -0.003 nan 4.420 nan 0.000 0.268 257 P C -0.693 176.651 177.300 0.074 0.000 1.204 257 P CA -0.114 63.038 63.100 0.087 0.000 0.768 257 P CB 0.871 32.602 31.700 0.051 0.000 0.842 258 S N 1.521 117.257 115.700 0.060 0.000 2.416 258 S HA 0.097 4.567 4.470 0.000 0.000 0.302 258 S C 1.369 175.982 174.600 0.021 0.000 1.120 258 S CA -0.189 58.040 58.200 0.047 0.000 1.067 258 S CB -0.725 62.523 63.200 0.080 0.000 1.057 258 S HN 0.504 nan 8.310 nan 0.000 0.518 259 T N 1.581 116.138 114.554 0.006 0.000 2.915 259 T HA -0.137 4.213 4.350 0.000 0.000 0.269 259 T C 1.983 176.679 174.700 -0.006 0.000 1.071 259 T CA 1.557 63.654 62.100 -0.005 0.000 1.132 259 T CB -0.784 68.075 68.868 -0.016 0.000 0.878 259 T HN 0.711 nan 8.240 nan 0.000 0.479 260 T N -0.424 114.129 114.554 -0.001 0.000 2.851 260 T HA 0.099 4.449 4.350 0.000 0.000 0.262 260 T C 1.198 175.898 174.700 0.000 0.000 1.043 260 T CA 0.585 62.684 62.100 -0.001 0.000 1.140 260 T CB -0.189 68.681 68.868 0.002 0.000 0.872 260 T HN 0.405 nan 8.240 nan 0.000 0.446 261 K N 1.701 122.107 120.400 0.010 0.000 2.877 261 K HA 0.352 4.672 4.320 0.000 0.000 0.176 261 K C -2.382 174.219 176.600 0.002 0.000 1.075 261 K CA -2.193 54.096 56.287 0.004 0.000 0.939 261 K CB 1.245 33.756 32.500 0.018 0.000 1.237 261 K HN 0.010 nan 8.250 nan 0.000 0.607 262 P HA -0.266 nan 4.420 nan 0.000 0.217 262 P C 0.881 178.160 177.300 -0.035 0.000 1.151 262 P CA 1.247 64.335 63.100 -0.021 0.000 0.849 262 P CB 0.228 31.909 31.700 -0.031 0.000 0.787 263 E N 0.021 120.195 120.200 -0.044 0.000 2.268 263 E HA -0.130 4.220 4.350 0.000 0.000 0.195 263 E C 1.574 178.126 176.600 -0.081 0.000 0.995 263 E CA 1.745 58.106 56.400 -0.064 0.000 0.836 263 E CB -1.188 28.472 29.700 -0.067 0.000 0.763 263 E HN 0.353 nan 8.360 nan 0.000 0.491 264 S N 0.543 116.204 115.700 -0.064 0.000 2.562 264 S HA -0.000 4.470 4.470 0.000 0.000 0.221 264 S C 1.000 175.622 174.600 0.037 0.000 0.975 264 S CA 0.439 58.575 58.200 -0.106 0.000 0.918 264 S CB -0.417 62.717 63.200 -0.110 0.000 0.772 264 S HN 0.292 nan 8.310 nan 0.000 0.531 265 T N -0.470 114.125 114.554 0.069 0.000 3.317 265 T HA 0.442 4.792 4.350 0.000 0.000 0.361 265 T C -1.831 172.866 174.700 -0.005 0.000 1.499 265 T CA -1.382 60.789 62.100 0.118 0.000 1.529 265 T CB 1.427 70.377 68.868 0.138 0.000 0.997 265 T HN 0.002 nan 8.240 nan 0.000 0.624 266 P HA 0.009 nan 4.420 nan 0.000 0.219 266 P C -0.161 176.704 177.300 -0.724 0.000 1.146 266 P CA 0.741 63.648 63.100 -0.321 0.000 0.808 266 P CB 0.069 31.646 31.700 -0.204 0.000 0.779 267 F N -0.837 119.020 119.950 -0.156 0.000 2.790 267 F HA 0.512 5.039 4.527 0.000 0.000 0.337 267 F C 0.152 175.656 175.800 -0.494 0.000 1.163 267 F CA -0.488 57.230 58.000 -0.469 0.000 0.997 267 F CB 1.519 39.936 39.000 -0.971 0.000 1.437 267 F HN -0.262 nan 8.300 nan 0.000 0.512 268 S N -1.454 113.972 115.700 -0.456 0.000 2.578 268 S HA 0.281 4.751 4.470 0.000 0.000 0.285 268 S C -0.453 174.051 174.600 -0.160 0.000 1.126 268 S CA -0.555 57.536 58.200 -0.182 0.000 0.878 268 S CB 1.127 64.283 63.200 -0.073 0.000 1.091 268 S HN 0.454 nan 8.310 nan 0.000 0.450 269 S N 1.589 117.280 115.700 -0.016 0.000 2.359 269 S HA -0.195 4.275 4.470 0.000 0.000 0.223 269 S C 1.391 175.875 174.600 -0.193 0.000 1.039 269 S CA 2.064 60.209 58.200 -0.092 0.000 1.042 269 S CB -0.846 62.184 63.200 -0.283 0.000 0.915 269 S HN 0.937 nan 8.310 nan 0.000 0.439 270 D N 0.982 121.192 120.400 -0.316 0.000 2.158 270 D HA -0.172 4.468 4.640 0.000 0.000 0.197 270 D C 1.914 178.201 176.300 -0.021 0.000 0.995 270 D CA 1.336 55.229 54.000 -0.179 0.000 0.846 270 D CB -0.097 40.563 40.800 -0.232 0.000 0.941 270 D HN 0.184 nan 8.370 nan 0.000 0.456 271 K N 0.557 120.950 120.400 -0.011 0.000 2.026 271 K HA -0.057 4.263 4.320 0.000 0.000 0.208 271 K C 1.797 178.430 176.600 0.054 0.000 1.048 271 K CA 1.711 58.028 56.287 0.050 0.000 0.929 271 K CB -0.839 31.696 32.500 0.058 0.000 0.713 271 K HN 0.133 nan 8.250 nan 0.000 0.439 272 A N 0.188 123.012 122.820 0.006 0.000 1.858 272 A HA -0.106 4.214 4.320 0.000 0.000 0.216 272 A C 2.392 179.767 177.584 -0.348 0.000 1.190 272 A CA 1.996 53.929 52.037 -0.172 0.000 0.617 272 A CB -0.929 17.968 19.000 -0.171 0.000 0.827 272 A HN 0.129 nan 8.150 nan 0.000 0.443 273 V N 1.643 121.411 119.914 -0.244 0.000 2.261 273 V HA -0.329 3.792 4.120 0.000 0.000 0.246 273 V C 2.633 178.684 176.094 -0.072 0.000 1.047 273 V CA 2.523 64.711 62.300 -0.186 0.000 1.015 273 V CB -0.906 30.910 31.823 -0.013 0.000 0.642 273 V HN 0.864 nan 8.190 nan 0.000 0.446 274 K N -0.117 120.278 120.400 -0.008 0.000 2.147 274 K HA -0.209 4.111 4.320 0.000 0.000 0.205 274 K C 1.598 178.199 176.600 0.001 0.000 1.049 274 K CA 1.963 58.259 56.287 0.015 0.000 0.936 274 K CB -0.451 32.081 32.500 0.052 0.000 0.722 274 K HN 0.371 nan 8.250 nan 0.000 0.446 275 D N 0.364 120.757 120.400 -0.011 0.000 2.144 275 D HA -0.114 4.526 4.640 0.000 0.000 0.200 275 D C 1.821 178.085 176.300 -0.060 0.000 0.978 275 D CA 1.006 54.996 54.000 -0.016 0.000 0.833 275 D CB -0.221 40.580 40.800 0.001 0.000 0.961 275 D HN 0.204 nan 8.370 nan 0.000 0.470 276 Y N 1.290 121.373 120.300 -0.362 0.000 2.145 276 Y HA -0.119 4.431 4.550 0.000 0.000 0.286 276 Y C 2.454 178.182 175.900 -0.287 0.000 1.145 276 Y CA 0.505 58.360 58.100 -0.408 0.000 1.148 276 Y CB -0.558 37.611 38.460 -0.484 0.000 0.981 276 Y HN -0.042 nan 8.280 nan 0.000 0.507 277 I N -0.281 120.269 120.570 -0.034 0.000 2.142 277 I HA -0.349 3.822 4.170 0.000 0.000 0.240 277 I C 2.202 178.288 176.117 -0.053 0.000 1.078 277 I CA 1.604 62.874 61.300 -0.050 0.000 1.343 277 I CB -0.401 37.582 38.000 -0.028 0.000 1.046 277 I HN 0.056 nan 8.210 nan 0.000 0.405 278 K N 0.735 121.112 120.400 -0.038 0.000 2.211 278 K HA -0.138 4.182 4.320 0.000 0.000 0.204 278 K C 2.041 178.612 176.600 -0.049 0.000 1.047 278 K CA 1.325 57.593 56.287 -0.031 0.000 0.935 278 K CB -0.210 32.283 32.500 -0.012 0.000 0.728 278 K HN 0.358 nan 8.250 nan 0.000 0.452 279 A N -0.211 122.557 122.820 -0.087 0.000 2.066 279 A HA 0.103 4.424 4.320 0.000 0.000 0.218 279 A C 1.544 179.067 177.584 -0.102 0.000 1.157 279 A CA 1.332 53.303 52.037 -0.109 0.000 0.670 279 A CB -0.125 18.754 19.000 -0.201 0.000 0.804 279 A HN 0.408 nan 8.150 nan 0.000 0.453 280 G N -2.469 106.269 108.800 -0.103 0.000 2.198 280 G HA2 -0.068 3.892 3.960 0.000 0.000 0.156 280 G HA3 -0.068 3.892 3.960 0.000 0.000 0.156 280 G C -0.047 174.800 174.900 -0.088 0.000 1.012 280 G CA -0.095 44.959 45.100 -0.076 0.000 0.692 280 G HN 0.650 nan 8.290 nan 0.000 0.492 281 V N 3.228 123.048 119.914 -0.157 0.000 2.461 281 V HA 0.407 4.527 4.120 0.000 0.000 0.275 281 V C -1.397 174.647 176.094 -0.085 0.000 1.047 281 V CA -1.525 60.675 62.300 -0.167 0.000 0.955 281 V CB 1.257 32.819 31.823 -0.436 0.000 0.988 281 V HN 0.220 nan 8.190 nan 0.000 0.471 282 P HA -0.005 nan 4.420 nan 0.000 0.260 282 P C 0.639 177.940 177.300 0.001 0.000 1.185 282 P CA 0.278 63.378 63.100 -0.000 0.000 0.763 282 P CB 0.846 32.564 31.700 0.031 0.000 0.776 283 A N 5.439 128.253 122.820 -0.010 0.000 1.940 283 A HA -0.238 4.082 4.320 0.000 0.000 0.219 283 A C 1.910 179.508 177.584 0.023 0.000 1.176 283 A CA 1.794 53.826 52.037 -0.009 0.000 0.631 283 A CB -1.176 17.809 19.000 -0.025 0.000 0.814 283 A HN 0.699 nan 8.150 nan 0.000 0.446 284 N N -0.182 118.536 118.700 0.030 0.000 2.519 284 N HA -0.161 4.579 4.740 0.000 0.000 0.186 284 N C 0.982 176.539 175.510 0.077 0.000 1.062 284 N CA 1.326 54.402 53.050 0.043 0.000 0.910 284 N CB -0.254 38.240 38.487 0.013 0.000 0.958 284 N HN 0.546 nan 8.380 nan 0.000 0.445 285 K N 0.119 120.590 120.400 0.118 0.000 2.374 285 K HA 0.319 4.639 4.320 0.000 0.000 0.196 285 K C -0.010 176.766 176.600 0.295 0.000 1.023 285 K CA -0.033 56.393 56.287 0.232 0.000 1.103 285 K CB 0.683 33.359 32.500 0.293 0.000 0.848 285 K HN 0.203 nan 8.250 nan 0.000 0.528 286 I N 1.900 122.565 120.570 0.159 0.000 2.328 286 I HA 0.136 4.306 4.170 0.000 0.000 0.287 286 I C -0.508 175.669 176.117 0.100 0.000 1.012 286 I CA -0.896 60.481 61.300 0.128 0.000 1.195 286 I CB 1.718 39.712 38.000 -0.010 0.000 1.350 286 I HN -0.297 nan 8.210 nan 0.000 0.464 287 V N 7.054 127.054 119.914 0.145 0.000 2.364 287 V HA 0.182 4.302 4.120 0.000 0.000 0.272 287 V C 0.288 176.394 176.094 0.020 0.000 1.036 287 V CA -0.618 61.722 62.300 0.067 0.000 0.880 287 V CB 1.683 33.568 31.823 0.104 0.000 0.991 287 V HN 0.497 nan 8.190 nan 0.000 0.460 288 L N 5.730 126.922 121.223 -0.052 0.000 2.456 288 L HA 0.380 4.720 4.340 0.000 0.000 0.277 288 L C 0.937 177.708 176.870 -0.166 0.000 1.124 288 L CA 0.488 55.272 54.840 -0.094 0.000 0.880 288 L CB 0.298 42.315 42.059 -0.069 0.000 1.192 288 L HN 0.803 nan 8.230 nan 0.000 0.463 289 G N 6.359 115.086 108.800 -0.121 0.000 2.398 289 G HA2 0.362 4.322 3.960 0.000 0.000 0.246 289 G HA3 0.362 4.322 3.960 0.000 0.000 0.246 289 G C -0.358 174.500 174.900 -0.070 0.000 1.289 289 G CA -0.409 44.645 45.100 -0.075 0.000 0.869 289 G HN 0.703 nan 8.290 nan 0.000 0.543 290 M N 3.730 123.354 119.600 0.039 0.000 2.378 290 M HA 0.308 4.788 4.480 0.000 0.000 0.289 290 M C -2.528 173.962 176.300 0.316 0.000 1.136 290 M CA -1.834 53.507 55.300 0.067 0.000 0.917 290 M CB 3.659 36.142 32.600 -0.194 0.000 1.669 290 M HN 0.304 nan 8.290 nan 0.000 0.461 291 P HA 0.237 nan 4.420 nan 0.000 0.279 291 P C -0.716 176.647 177.300 0.105 0.000 1.239 291 P CA -0.249 62.843 63.100 -0.014 0.000 0.789 291 P CB 1.025 32.395 31.700 -0.550 0.000 0.933 292 L N 2.827 124.190 121.223 0.233 0.000 3.110 292 L HA 0.281 4.621 4.340 0.000 0.000 0.266 292 L C -0.122 176.938 176.870 0.317 0.000 1.257 292 L CA -0.421 54.558 54.840 0.232 0.000 1.038 292 L CB -0.436 41.764 42.059 0.235 0.000 1.395 292 L HN 0.459 nan 8.230 nan 0.000 0.566 293 Y N -2.683 117.756 120.300 0.232 0.000 2.615 293 Y HA 0.882 5.433 4.550 0.000 0.000 0.341 293 Y C -0.175 175.867 175.900 0.237 0.000 1.089 293 Y CA -1.442 56.794 58.100 0.228 0.000 1.049 293 Y CB 1.123 39.699 38.460 0.194 0.000 1.296 293 Y HN -0.119 nan 8.280 nan 0.000 0.470 294 G N 1.493 110.460 108.800 0.279 0.000 2.482 294 G HA2 0.645 4.605 3.960 0.000 0.000 0.317 294 G HA3 0.645 4.605 3.960 0.000 0.000 0.317 294 G C -1.572 173.502 174.900 0.291 0.000 1.241 294 G CA -1.494 43.753 45.100 0.245 0.000 0.967 294 G HN 0.655 nan 8.290 nan 0.000 0.482 295 R N 0.482 121.064 120.500 0.136 0.000 2.294 295 R HA 0.609 4.949 4.340 0.000 0.000 0.319 295 R C -0.006 176.035 176.300 -0.431 0.000 0.984 295 R CA -0.397 55.649 56.100 -0.089 0.000 0.861 295 R CB 1.921 32.123 30.300 -0.163 0.000 1.104 295 R HN 0.613 nan 8.270 nan 0.000 0.451 296 A N 3.272 125.806 122.820 -0.476 0.000 2.282 296 A HA 0.762 5.082 4.320 0.000 0.000 0.319 296 A C -0.934 176.025 177.584 -1.041 0.000 1.121 296 A CA -0.399 51.256 52.037 -0.636 0.000 0.836 296 A CB 0.588 19.410 19.000 -0.296 0.000 1.146 296 A HN 0.625 nan 8.150 nan 0.000 0.494 297 F N -0.045 119.663 119.950 -0.402 0.000 2.573 297 F HA 0.582 5.109 4.527 0.000 0.000 0.316 297 F C 0.437 176.267 175.800 0.051 0.000 1.148 297 F CA -0.338 57.505 58.000 -0.262 0.000 0.940 297 F CB 2.082 40.766 39.000 -0.527 0.000 1.214 297 F HN 0.728 nan 8.300 nan 0.000 0.448 298 A N 1.388 124.516 122.820 0.513 0.000 2.312 298 A HA 0.694 5.014 4.320 0.000 0.000 0.328 298 A C 0.262 178.085 177.584 0.400 0.000 1.158 298 A CA -0.567 51.786 52.037 0.528 0.000 0.821 298 A CB 0.445 19.717 19.000 0.453 0.000 1.170 298 A HN 1.071 nan 8.150 nan 0.000 0.490 299 S N 0.381 116.268 115.700 0.312 0.000 3.667 299 S HA -0.123 4.347 4.470 0.000 0.000 0.405 299 S C 0.229 174.965 174.600 0.226 0.000 0.913 299 S CA 1.004 59.333 58.200 0.216 0.000 1.288 299 S CB -2.117 61.170 63.200 0.145 0.000 0.905 299 S HN 1.258 nan 8.310 nan 0.000 0.550 300 T N -0.164 114.558 114.554 0.279 0.000 2.924 300 T HA 0.541 4.891 4.350 0.000 0.000 0.291 300 T C 0.363 175.199 174.700 0.227 0.000 1.045 300 T CA -1.016 61.221 62.100 0.230 0.000 1.015 300 T CB 1.612 70.608 68.868 0.214 0.000 1.103 300 T HN 0.075 nan 8.240 nan 0.000 0.496 301 D N 0.054 120.492 120.400 0.062 0.000 2.349 301 D HA 0.458 5.099 4.640 0.000 0.000 0.214 301 D C 0.991 177.090 176.300 -0.334 0.000 1.063 301 D CA 0.493 54.507 54.000 0.023 0.000 0.847 301 D CB 0.343 41.140 40.800 -0.006 0.000 0.933 301 D HN 0.943 nan 8.370 nan 0.000 0.513 302 G N 0.043 108.510 108.800 -0.555 0.000 2.359 302 G HA2 -0.029 3.931 3.960 0.000 0.000 0.303 302 G HA3 -0.029 3.931 3.960 0.000 0.000 0.303 302 G C -1.186 173.343 174.900 -0.618 0.000 1.293 302 G CA -1.167 43.380 45.100 -0.922 0.000 0.964 302 G HN 0.077 nan 8.290 nan 0.000 0.531 303 I N 1.414 121.536 120.570 -0.747 0.000 2.815 303 I HA 0.369 4.539 4.170 0.000 0.000 0.291 303 I C 1.751 177.605 176.117 -0.439 0.000 1.209 303 I CA 2.559 63.433 61.300 -0.710 0.000 1.431 303 I CB 0.953 38.432 38.000 -0.868 0.000 1.351 303 I HN 2.460 nan 8.210 nan 0.000 0.585 304 G N 3.160 111.713 108.800 -0.413 0.000 2.205 304 G HA2 -0.271 3.689 3.960 0.000 0.000 0.261 304 G HA3 -0.271 3.689 3.960 0.000 0.000 0.261 304 G C 0.406 175.191 174.900 -0.191 0.000 0.980 304 G CA 0.511 45.456 45.100 -0.259 0.000 0.632 304 G HN 1.010 nan 8.290 nan 0.000 0.533 305 T N -0.953 113.482 114.554 -0.199 0.000 2.884 305 T HA 0.737 5.087 4.350 0.000 0.000 0.277 305 T C 0.727 175.392 174.700 -0.059 0.000 0.976 305 T CA 0.526 62.558 62.100 -0.114 0.000 0.956 305 T CB 1.594 70.398 68.868 -0.106 0.000 1.113 305 T HN 1.202 nan 8.240 nan 0.000 0.554 306 S N 0.229 115.924 115.700 -0.009 0.000 2.632 306 S HA 0.707 5.177 4.470 0.000 0.000 0.271 306 S C -0.518 174.149 174.600 0.112 0.000 1.260 306 S CA -0.988 57.232 58.200 0.033 0.000 1.010 306 S CB 0.010 63.180 63.200 -0.049 0.000 0.965 306 S HN 0.906 nan 8.310 nan 0.000 0.534 307 F N -1.132 118.800 119.950 -0.031 0.000 2.643 307 F HA 0.810 5.337 4.527 0.000 0.000 0.314 307 F C -0.977 174.861 175.800 0.065 0.000 1.096 307 F CA -1.214 56.813 58.000 0.046 0.000 0.953 307 F CB 1.698 40.761 39.000 0.104 0.000 1.345 307 F HN 0.612 nan 8.300 nan 0.000 0.468 308 N N 0.966 119.605 118.700 -0.102 0.000 2.594 308 N HA 0.560 5.300 4.740 0.000 0.000 0.280 308 N C -0.595 174.958 175.510 0.072 0.000 1.156 308 N CA 0.503 53.449 53.050 -0.173 0.000 0.831 308 N CB 1.630 40.064 38.487 -0.088 0.000 1.379 308 N HN 1.438 nan 8.380 nan 0.000 0.536 309 G N 0.339 109.218 108.800 0.131 0.000 2.663 309 G HA2 -0.088 3.872 3.960 0.000 0.000 0.686 309 G HA3 -0.088 3.872 3.960 0.000 0.000 0.686 309 G C 0.158 175.313 174.900 0.425 0.000 1.288 309 G CA -0.315 44.932 45.100 0.245 0.000 0.836 309 G HN 1.257 nan 8.290 nan 0.000 0.584 310 V N -2.316 117.782 119.914 0.306 0.000 3.485 310 V HA 0.714 4.834 4.120 0.000 0.000 0.280 310 V C 1.808 178.119 176.094 0.362 0.000 1.495 310 V CA 1.376 63.822 62.300 0.243 0.000 1.018 310 V CB -0.120 31.755 31.823 0.087 0.000 0.818 310 V HN 3.034 nan 8.190 nan 0.000 0.436 311 G N 0.456 109.467 108.800 0.351 0.000 2.527 311 G HA2 0.150 4.110 3.960 0.000 0.000 0.227 311 G HA3 0.150 4.110 3.960 0.000 0.000 0.227 311 G C 0.402 175.432 174.900 0.217 0.000 1.291 311 G CA -0.060 45.258 45.100 0.364 0.000 0.904 311 G HN 1.338 nan 8.290 nan 0.000 0.577 312 G N -1.076 107.882 108.800 0.263 0.000 2.735 312 G HA2 0.874 4.834 3.960 0.000 0.000 0.192 312 G HA3 0.874 4.834 3.960 0.000 0.000 0.192 312 G C 0.682 175.339 174.900 -0.406 0.000 1.547 312 G CA 0.840 45.958 45.100 0.029 0.000 1.080 312 G HN 2.430 nan 8.290 nan 0.000 0.569 313 G N -3.126 104.955 108.800 -1.199 0.000 2.316 313 G HA2 0.395 4.355 3.960 0.000 0.000 0.296 313 G HA3 0.395 4.355 3.960 0.000 0.000 0.296 313 G C 0.376 174.383 174.900 -1.489 0.000 1.399 313 G CA 0.633 44.586 45.100 -1.912 0.000 0.833 313 G HN 0.690 nan 8.290 nan 0.000 0.565 314 S N -1.157 113.972 115.700 -0.953 0.000 2.414 314 S HA 0.072 4.542 4.470 0.000 0.000 0.227 314 S C 1.129 175.123 174.600 -1.010 0.000 1.022 314 S CA 1.704 59.486 58.200 -0.696 0.000 0.958 314 S CB -0.032 62.892 63.200 -0.461 0.000 0.797 314 S HN 0.611 nan 8.310 nan 0.000 0.493 315 W N 1.030 122.226 121.300 -0.173 0.000 3.864 315 W HA 0.292 4.952 4.660 0.000 0.000 0.197 315 W C 0.556 177.003 176.519 -0.120 0.000 1.100 315 W CA -0.517 56.773 57.345 -0.091 0.000 1.557 315 W CB 0.397 29.845 29.460 -0.020 0.000 0.673 315 W HN 0.092 nan 8.180 nan 0.000 0.888 316 E N 0.940 121.143 120.200 0.005 0.000 2.339 316 E HA 0.439 4.789 4.350 0.000 0.000 0.262 316 E C -0.940 175.561 176.600 -0.166 0.000 0.934 316 E CA -0.923 55.446 56.400 -0.051 0.000 0.802 316 E CB 1.133 30.822 29.700 -0.019 0.000 1.275 316 E HN -0.130 nan 8.360 nan 0.000 0.427 317 N N -0.760 117.866 118.700 -0.124 0.000 2.482 317 N HA 0.322 5.062 4.740 0.000 0.000 0.260 317 N C 0.682 176.114 175.510 -0.130 0.000 1.236 317 N CA 0.993 53.965 53.050 -0.130 0.000 0.938 317 N CB 0.758 39.221 38.487 -0.039 0.000 1.128 317 N HN 0.837 nan 8.380 nan 0.000 0.448 318 G N -0.673 108.057 108.800 -0.117 0.000 2.175 318 G HA2 -0.255 3.706 3.960 0.000 0.000 0.265 318 G HA3 -0.255 3.706 3.960 0.000 0.000 0.265 318 G C -0.356 174.442 174.900 -0.170 0.000 0.979 318 G CA 0.460 45.498 45.100 -0.105 0.000 0.663 318 G HN 0.425 nan 8.290 nan 0.000 0.533 319 V N -0.894 118.831 119.914 -0.315 0.000 2.686 319 V HA 0.777 4.898 4.120 0.000 0.000 0.306 319 V C -0.703 175.169 176.094 -0.370 0.000 1.065 319 V CA -0.952 61.251 62.300 -0.161 0.000 0.894 319 V CB 1.751 33.526 31.823 -0.079 0.000 1.004 319 V HN 0.320 nan 8.190 nan 0.000 0.424 320 W N 1.267 122.643 121.300 0.127 0.000 2.915 320 W HA 0.563 5.223 4.660 0.000 0.000 0.337 320 W C -0.469 176.133 176.519 0.139 0.000 1.102 320 W CA -0.573 56.819 57.345 0.078 0.000 1.224 320 W CB 1.396 30.855 29.460 -0.002 0.000 1.416 320 W HN 0.424 nan 8.180 nan 0.000 0.503 321 D N 1.646 122.263 120.400 0.361 0.000 2.389 321 D HA -0.062 4.578 4.640 0.000 0.000 0.247 321 D C 0.776 177.199 176.300 0.206 0.000 1.128 321 D CA -0.021 54.164 54.000 0.308 0.000 0.884 321 D CB 0.768 41.731 40.800 0.272 0.000 1.194 321 D HN 0.460 nan 8.370 nan 0.000 0.441 322 Y N 3.514 123.875 120.300 0.101 0.000 2.151 322 Y HA -0.284 4.267 4.550 0.000 0.000 0.284 322 Y C 1.969 177.861 175.900 -0.014 0.000 1.166 322 Y CA 1.950 60.049 58.100 -0.001 0.000 1.163 322 Y CB 0.015 38.516 38.460 0.068 0.000 0.974 322 Y HN 0.399 nan 8.280 nan 0.000 0.511 323 K N -0.967 119.324 120.400 -0.182 0.000 2.585 323 K HA -0.110 4.210 4.320 0.000 0.000 0.194 323 K C 0.616 177.089 176.600 -0.213 0.000 1.037 323 K CA 1.534 57.663 56.287 -0.262 0.000 0.964 323 K CB -0.100 32.371 32.500 -0.048 0.000 0.787 323 K HN 0.253 nan 8.250 nan 0.000 0.488 324 D N 0.092 120.389 120.400 -0.170 0.000 2.360 324 D HA 0.097 4.737 4.640 0.000 0.000 0.210 324 D C 0.187 176.341 176.300 -0.242 0.000 1.047 324 D CA 0.361 54.280 54.000 -0.135 0.000 0.854 324 D CB 0.276 41.077 40.800 0.002 0.000 0.936 324 D HN 0.147 nan 8.370 nan 0.000 0.514 325 M N 1.631 121.003 119.600 -0.380 0.000 2.288 325 M HA 0.309 4.789 4.480 0.000 0.000 0.334 325 M C -2.260 173.868 176.300 -0.287 0.000 1.150 325 M CA -2.446 52.590 55.300 -0.440 0.000 1.118 325 M CB 0.494 32.588 32.600 -0.844 0.000 1.501 325 M HN -0.232 nan 8.290 nan 0.000 0.462 326 P HA 0.199 nan 4.420 nan 0.000 0.279 326 P C -1.082 176.147 177.300 -0.120 0.000 1.239 326 P CA -0.302 62.760 63.100 -0.063 0.000 0.789 326 P CB 0.709 32.445 31.700 0.060 0.000 0.933 327 Q N 1.199 120.906 119.800 -0.154 0.000 2.327 327 Q HA 0.100 4.440 4.340 0.000 0.000 0.254 327 Q C 0.371 176.310 176.000 -0.102 0.000 0.952 327 Q CA -0.155 55.540 55.803 -0.180 0.000 0.884 327 Q CB 0.499 29.073 28.738 -0.273 0.000 1.224 327 Q HN 0.414 nan 8.270 nan 0.000 0.422 328 Q N 0.355 120.095 119.800 -0.100 0.000 2.320 328 Q HA -0.009 4.331 4.340 0.000 0.000 0.311 328 Q C 0.662 176.624 176.000 -0.063 0.000 1.083 328 Q CA 1.319 57.081 55.803 -0.069 0.000 1.001 328 Q CB 0.026 28.723 28.738 -0.068 0.000 1.074 328 Q HN 0.958 nan 8.270 nan 0.000 0.379 329 G N 1.796 110.570 108.800 -0.043 0.000 2.157 329 G HA2 -0.247 3.713 3.960 0.000 0.000 0.248 329 G HA3 -0.247 3.713 3.960 0.000 0.000 0.248 329 G C -0.112 174.765 174.900 -0.038 0.000 0.979 329 G CA -0.082 44.994 45.100 -0.041 0.000 0.650 329 G HN 0.879 nan 8.290 nan 0.000 0.529 330 A N -0.152 122.656 122.820 -0.019 0.000 2.317 330 A HA 0.812 5.132 4.320 0.000 0.000 0.327 330 A C 0.057 177.672 177.584 0.052 0.000 1.178 330 A CA -0.034 52.008 52.037 0.009 0.000 0.817 330 A CB 0.841 19.867 19.000 0.042 0.000 1.189 330 A HN 0.997 nan 8.150 nan 0.000 0.489 331 Q N 1.032 120.882 119.800 0.083 0.000 2.241 331 Q HA 0.594 4.934 4.340 0.000 0.000 0.254 331 Q C -0.879 175.186 176.000 0.108 0.000 0.917 331 Q CA -0.700 55.154 55.803 0.085 0.000 0.919 331 Q CB 1.286 30.071 28.738 0.079 0.000 1.237 331 Q HN 0.279 nan 8.270 nan 0.000 0.434 332 V N 3.004 122.948 119.914 0.049 0.000 2.461 332 V HA 0.335 4.455 4.120 0.000 0.000 0.275 332 V C -0.105 175.897 176.094 -0.152 0.000 1.047 332 V CA -0.330 61.956 62.300 -0.023 0.000 0.955 332 V CB 1.048 32.876 31.823 0.007 0.000 0.988 332 V HN 0.915 nan 8.190 nan 0.000 0.471 333 T N 5.191 119.506 114.554 -0.398 0.000 2.823 333 T HA 0.479 4.829 4.350 0.000 0.000 0.279 333 T C -0.398 173.997 174.700 -0.507 0.000 0.998 333 T CA -0.563 61.235 62.100 -0.503 0.000 0.994 333 T CB 1.107 69.480 68.868 -0.825 0.000 0.960 333 T HN 0.763 nan 8.240 nan 0.000 0.448 334 E N 2.726 122.755 120.200 -0.285 0.000 2.186 334 E HA 0.281 4.631 4.350 0.000 0.000 0.255 334 E C -0.913 175.600 176.600 -0.145 0.000 0.881 334 E CA -0.783 55.493 56.400 -0.206 0.000 0.752 334 E CB 1.013 30.635 29.700 -0.130 0.000 1.176 334 E HN 0.185 nan 8.360 nan 0.000 0.421 335 L N 3.704 124.845 121.223 -0.137 0.000 2.397 335 L HA 0.177 4.518 4.340 0.000 0.000 0.263 335 L C 1.331 178.163 176.870 -0.064 0.000 1.136 335 L CA 0.359 55.148 54.840 -0.086 0.000 1.019 335 L CB -0.513 41.500 42.059 -0.077 0.000 1.352 335 L HN 0.665 nan 8.230 nan 0.000 0.420 336 E N 1.050 121.226 120.200 -0.040 0.000 2.070 336 E HA -0.259 4.091 4.350 0.000 0.000 0.197 336 E C 1.275 177.893 176.600 0.031 0.000 1.004 336 E CA 1.831 58.227 56.400 -0.008 0.000 0.805 336 E CB 0.288 29.985 29.700 -0.004 0.000 0.744 336 E HN 0.689 nan 8.360 nan 0.000 0.451 337 D N 1.054 121.464 120.400 0.016 0.000 2.192 337 D HA -0.242 4.399 4.640 0.000 0.000 0.189 337 D C 2.027 178.389 176.300 0.102 0.000 1.007 337 D CA 1.933 55.945 54.000 0.020 0.000 0.859 337 D CB -0.671 40.121 40.800 -0.013 0.000 0.936 337 D HN 0.453 nan 8.370 nan 0.000 0.447 338 I N -3.564 117.063 120.570 0.095 0.000 3.956 338 I HA 0.478 4.649 4.170 0.000 0.000 0.333 338 I C 0.696 176.872 176.117 0.098 0.000 1.302 338 I CA -0.037 61.371 61.300 0.181 0.000 1.122 338 I CB 0.030 38.059 38.000 0.048 0.000 1.013 338 I HN 0.033 nan 8.210 nan 0.000 0.405 339 A N 1.660 124.506 122.820 0.044 0.000 1.867 339 A HA 0.157 4.478 4.320 0.000 0.000 0.248 339 A C 0.269 177.799 177.584 -0.091 0.000 1.313 339 A CA 0.700 52.719 52.037 -0.029 0.000 0.732 339 A CB -1.833 17.148 19.000 -0.032 0.000 1.196 339 A HN 1.398 nan 8.150 nan 0.000 0.275 340 A N 1.330 124.073 122.820 -0.128 0.000 2.574 340 A HA 1.009 5.329 4.320 0.000 0.000 0.297 340 A C -0.019 177.482 177.584 -0.139 0.000 1.062 340 A CA 0.388 52.321 52.037 -0.174 0.000 0.686 340 A CB 1.168 19.882 19.000 -0.476 0.000 1.285 340 A HN 2.378 nan 8.150 nan 0.000 0.403 341 S N -0.262 115.394 115.700 -0.073 0.000 2.705 341 S HA 0.972 5.443 4.470 0.000 0.000 0.280 341 S C -0.875 173.705 174.600 -0.034 0.000 1.174 341 S CA -0.377 57.726 58.200 -0.161 0.000 0.823 341 S CB 1.305 64.346 63.200 -0.264 0.000 1.162 341 S HN 2.072 nan 8.310 nan 0.000 0.487 342 Y N -1.880 118.290 120.300 -0.217 0.000 2.741 342 Y HA 0.764 5.314 4.550 0.000 0.000 0.339 342 Y C -0.926 174.888 175.900 -0.143 0.000 1.226 342 Y CA -0.985 56.984 58.100 -0.218 0.000 1.072 342 Y CB 0.454 38.917 38.460 0.006 0.000 1.331 342 Y HN 0.950 nan 8.280 nan 0.000 0.453 343 S N 0.668 116.567 115.700 0.333 0.000 2.638 343 S HA 0.756 5.226 4.470 0.000 0.000 0.298 343 S C -1.747 173.160 174.600 0.510 0.000 1.111 343 S CA -0.677 57.744 58.200 0.369 0.000 1.027 343 S CB 2.317 65.751 63.200 0.391 0.000 1.064 343 S HN 0.958 nan 8.310 nan 0.000 0.525 344 Y N 0.834 121.290 120.300 0.260 0.000 2.396 344 Y HA 0.439 4.989 4.550 0.000 0.000 0.332 344 Y C -1.637 174.350 175.900 0.145 0.000 1.034 344 Y CA -1.030 57.193 58.100 0.204 0.000 1.057 344 Y CB 1.689 40.293 38.460 0.240 0.000 1.220 344 Y HN 0.842 nan 8.280 nan 0.000 0.440 345 D N 4.993 125.145 120.400 -0.414 0.000 2.317 345 D HA 0.186 4.826 4.640 0.000 0.000 0.234 345 D C 0.537 176.369 176.300 -0.780 0.000 1.112 345 D CA -0.095 53.671 54.000 -0.390 0.000 0.840 345 D CB 1.908 42.612 40.800 -0.160 0.000 1.078 345 D HN 0.613 nan 8.370 nan 0.000 0.486 346 K N 2.962 123.059 120.400 -0.504 0.000 2.057 346 K HA -0.057 4.263 4.320 0.000 0.000 0.207 346 K C 1.478 177.981 176.600 -0.162 0.000 1.049 346 K CA 1.345 57.449 56.287 -0.304 0.000 0.931 346 K CB 0.042 32.513 32.500 -0.048 0.000 0.714 346 K HN 0.483 nan 8.250 nan 0.000 0.440 347 N N -0.231 118.394 118.700 -0.124 0.000 2.092 347 N HA -0.097 4.643 4.740 0.000 0.000 0.189 347 N C 1.293 176.765 175.510 -0.063 0.000 1.040 347 N CA 1.029 54.040 53.050 -0.065 0.000 0.845 347 N CB -0.051 38.404 38.487 -0.052 0.000 1.017 347 N HN 0.100 nan 8.380 nan 0.000 0.426 348 K N 1.025 121.373 120.400 -0.086 0.000 2.504 348 K HA 0.091 4.411 4.320 0.000 0.000 0.195 348 K C -0.191 176.413 176.600 0.006 0.000 1.036 348 K CA 0.213 56.469 56.287 -0.052 0.000 0.984 348 K CB 0.199 32.647 32.500 -0.086 0.000 0.788 348 K HN 0.179 nan 8.250 nan 0.000 0.488 349 R N 0.016 120.486 120.500 -0.050 0.000 3.336 349 R HA -0.219 4.121 4.340 0.000 0.000 0.260 349 R C -1.127 175.348 176.300 0.292 0.000 1.032 349 R CA 0.555 56.711 56.100 0.093 0.000 0.693 349 R CB -2.407 27.997 30.300 0.174 0.000 1.134 349 R HN 0.245 nan 8.270 nan 0.000 0.433 350 Y N 0.709 121.008 120.300 -0.001 0.000 2.350 350 Y HA 0.457 5.008 4.550 0.000 0.000 0.338 350 Y C -0.630 175.398 175.900 0.214 0.000 0.961 350 Y CA -1.477 56.692 58.100 0.115 0.000 1.100 350 Y CB 1.261 39.738 38.460 0.030 0.000 1.179 350 Y HN 0.194 nan 8.280 nan 0.000 0.454 351 L N 8.198 129.460 121.223 0.066 0.000 2.313 351 L HA 0.597 4.937 4.340 0.000 0.000 0.283 351 L C -1.341 175.488 176.870 -0.069 0.000 1.013 351 L CA -0.645 54.276 54.840 0.135 0.000 0.816 351 L CB 1.129 43.266 42.059 0.130 0.000 1.236 351 L HN 0.680 nan 8.230 nan 0.000 0.419 352 I N 3.559 124.167 120.570 0.064 0.000 2.410 352 I HA 0.189 4.359 4.170 0.000 0.000 0.286 352 I C 0.244 176.574 176.117 0.355 0.000 1.009 352 I CA -0.402 60.961 61.300 0.105 0.000 1.111 352 I CB 1.948 39.998 38.000 0.084 0.000 1.262 352 I HN 0.562 nan 8.210 nan 0.000 0.443 353 S N 7.173 123.039 115.700 0.277 0.000 2.474 353 S HA 0.541 5.011 4.470 0.000 0.000 0.276 353 S C -0.847 173.943 174.600 0.317 0.000 1.227 353 S CA -0.074 58.300 58.200 0.289 0.000 1.050 353 S CB -0.039 63.327 63.200 0.277 0.000 0.939 353 S HN 0.501 nan 8.310 nan 0.000 0.490 354 Y N 1.237 121.624 120.300 0.145 0.000 2.713 354 Y HA 0.599 5.149 4.550 0.000 0.000 0.335 354 Y C -1.328 174.620 175.900 0.080 0.000 1.222 354 Y CA -1.451 56.699 58.100 0.083 0.000 1.061 354 Y CB 0.423 38.967 38.460 0.139 0.000 1.314 354 Y HN 0.305 nan 8.280 nan 0.000 0.453 355 D N 1.351 121.822 120.400 0.119 0.000 2.193 355 D HA 0.435 5.076 4.640 0.000 0.000 0.249 355 D C -0.182 176.150 176.300 0.053 0.000 1.034 355 D CA -0.130 53.865 54.000 -0.008 0.000 0.902 355 D CB 2.006 42.789 40.800 -0.028 0.000 1.182 355 D HN 0.761 nan 8.370 nan 0.000 0.436 356 T N -3.029 111.522 114.554 -0.005 0.000 2.936 356 T HA 0.314 4.664 4.350 0.000 0.000 0.282 356 T C 1.605 176.321 174.700 0.026 0.000 1.003 356 T CA -0.759 61.389 62.100 0.080 0.000 1.005 356 T CB 1.030 69.916 68.868 0.031 0.000 1.097 356 T HN 0.128 nan 8.240 nan 0.000 0.532 357 V N -0.772 119.180 119.914 0.064 0.000 2.568 357 V HA -0.089 4.032 4.120 0.000 0.000 0.253 357 V C 2.457 178.563 176.094 0.021 0.000 1.072 357 V CA 1.702 64.023 62.300 0.034 0.000 1.084 357 V CB -1.224 30.635 31.823 0.060 0.000 0.676 357 V HN 0.939 nan 8.190 nan 0.000 0.469 358 K N -0.221 120.190 120.400 0.019 0.000 2.057 358 K HA -0.040 4.281 4.320 0.000 0.000 0.206 358 K C 2.102 178.700 176.600 -0.003 0.000 1.050 358 K CA 1.779 58.070 56.287 0.006 0.000 0.935 358 K CB -0.116 32.382 32.500 -0.003 0.000 0.715 358 K HN 0.444 nan 8.250 nan 0.000 0.439 359 I N 0.891 121.452 120.570 -0.015 0.000 2.617 359 I HA -0.114 4.056 4.170 0.000 0.000 0.256 359 I C 2.320 178.431 176.117 -0.010 0.000 1.167 359 I CA 0.914 62.199 61.300 -0.024 0.000 1.469 359 I CB -1.217 36.752 38.000 -0.051 0.000 1.098 359 I HN 0.153 nan 8.210 nan 0.000 0.436 360 A N 1.128 123.948 122.820 0.001 0.000 1.933 360 A HA -0.069 4.252 4.320 0.000 0.000 0.218 360 A C 2.499 180.102 177.584 0.032 0.000 1.175 360 A CA 1.731 53.787 52.037 0.031 0.000 0.628 360 A CB -1.205 17.817 19.000 0.035 0.000 0.814 360 A HN 0.400 nan 8.150 nan 0.000 0.444 361 G N -0.236 108.576 108.800 0.020 0.000 2.433 361 G HA2 -0.229 3.731 3.960 0.000 0.000 0.216 361 G HA3 -0.229 3.731 3.960 0.000 0.000 0.216 361 G C 1.628 176.540 174.900 0.020 0.000 1.186 361 G CA 0.995 46.105 45.100 0.017 0.000 0.779 361 G HN 0.403 nan 8.290 nan 0.000 0.543 362 K N 0.568 120.981 120.400 0.022 0.000 2.211 362 K HA -0.041 4.279 4.320 0.000 0.000 0.204 362 K C 2.467 179.095 176.600 0.047 0.000 1.047 362 K CA 0.934 57.244 56.287 0.039 0.000 0.935 362 K CB -0.162 32.356 32.500 0.030 0.000 0.728 362 K HN 0.317 nan 8.250 nan 0.000 0.452 363 K N 0.196 120.606 120.400 0.016 0.000 2.031 363 K HA -0.022 4.298 4.320 0.000 0.000 0.205 363 K C 2.225 178.843 176.600 0.029 0.000 1.049 363 K CA 0.987 57.279 56.287 0.008 0.000 0.939 363 K CB -0.127 32.360 32.500 -0.022 0.000 0.717 363 K HN 0.051 nan 8.250 nan 0.000 0.438 364 A N 1.770 124.590 122.820 -0.000 0.000 1.908 364 A HA -0.280 4.040 4.320 0.000 0.000 0.218 364 A C 2.076 179.607 177.584 -0.088 0.000 1.181 364 A CA 2.071 54.072 52.037 -0.061 0.000 0.627 364 A CB -0.603 18.372 19.000 -0.043 0.000 0.818 364 A HN 0.488 nan 8.150 nan 0.000 0.445 365 E N -1.729 118.460 120.200 -0.019 0.000 2.118 365 E HA -0.269 4.081 4.350 0.000 0.000 0.195 365 E C 1.836 178.448 176.600 0.019 0.000 0.992 365 E CA 1.616 58.017 56.400 0.001 0.000 0.804 365 E CB -0.413 29.310 29.700 0.039 0.000 0.741 365 E HN 0.710 nan 8.360 nan 0.000 0.458 366 Y N 0.813 121.082 120.300 -0.052 0.000 2.242 366 Y HA -0.125 4.425 4.550 0.000 0.000 0.291 366 Y C 1.855 177.711 175.900 -0.074 0.000 1.137 366 Y CA 1.708 59.776 58.100 -0.052 0.000 1.181 366 Y CB -0.072 38.320 38.460 -0.114 0.000 0.989 366 Y HN 0.054 nan 8.280 nan 0.000 0.527 367 I N -0.218 120.293 120.570 -0.098 0.000 2.142 367 I HA -0.368 3.803 4.170 0.000 0.000 0.240 367 I C 2.521 178.513 176.117 -0.209 0.000 1.078 367 I CA 2.084 63.270 61.300 -0.190 0.000 1.343 367 I CB -0.861 36.987 38.000 -0.254 0.000 1.046 367 I HN 0.352 nan 8.210 nan 0.000 0.405 368 T N -0.893 113.516 114.554 -0.242 0.000 2.674 368 T HA -0.205 4.145 4.350 0.000 0.000 0.265 368 T C 1.906 176.606 174.700 0.000 0.000 1.039 368 T CA 1.116 63.180 62.100 -0.061 0.000 1.150 368 T CB -0.405 68.426 68.868 -0.061 0.000 0.864 368 T HN 0.011 nan 8.240 nan 0.000 0.427 369 K N 1.785 122.143 120.400 -0.069 0.000 2.218 369 K HA 0.057 4.377 4.320 0.000 0.000 0.205 369 K C 1.807 178.335 176.600 -0.120 0.000 1.046 369 K CA 0.987 57.231 56.287 -0.072 0.000 0.933 369 K CB -0.314 32.147 32.500 -0.067 0.000 0.728 369 K HN 0.474 nan 8.250 nan 0.000 0.454 370 N N -0.626 117.942 118.700 -0.219 0.000 2.214 370 N HA 0.072 4.812 4.740 0.000 0.000 0.214 370 N C -0.016 175.431 175.510 -0.105 0.000 1.132 370 N CA 0.672 53.582 53.050 -0.233 0.000 0.856 370 N CB 1.043 39.222 38.487 -0.515 0.000 1.020 370 N HN 0.239 nan 8.380 nan 0.000 0.509 371 G N 2.002 110.796 108.800 -0.009 0.000 2.356 371 G HA2 -0.300 3.660 3.960 0.000 0.000 0.296 371 G HA3 -0.300 3.660 3.960 0.000 0.000 0.296 371 G C 0.189 175.127 174.900 0.064 0.000 1.022 371 G CA 0.419 45.553 45.100 0.056 0.000 0.961 371 G HN 0.238 nan 8.290 nan 0.000 0.510 372 M N -0.715 118.943 119.600 0.097 0.000 2.283 372 M HA 0.455 4.936 4.480 0.000 0.000 0.314 372 M C 1.809 178.231 176.300 0.203 0.000 1.153 372 M CA 0.376 55.726 55.300 0.083 0.000 1.084 372 M CB 1.133 33.733 32.600 0.001 0.000 1.468 372 M HN 0.150 nan 8.290 nan 0.000 0.474 373 G N 0.192 109.072 108.800 0.135 0.000 2.679 373 G HA2 0.373 4.333 3.960 0.000 0.000 0.212 373 G HA3 0.373 4.333 3.960 0.000 0.000 0.212 373 G C 0.545 175.566 174.900 0.203 0.000 1.137 373 G CA 0.615 45.793 45.100 0.131 0.000 0.787 373 G HN 1.016 nan 8.290 nan 0.000 0.534 374 G N -2.092 106.821 108.800 0.189 0.000 2.293 374 G HA2 0.498 4.458 3.960 0.000 0.000 0.282 374 G HA3 0.498 4.458 3.960 0.000 0.000 0.282 374 G C -0.303 174.552 174.900 -0.074 0.000 1.299 374 G CA -0.176 44.981 45.100 0.094 0.000 1.018 374 G HN 1.054 nan 8.290 nan 0.000 0.478 375 G N -0.839 107.872 108.800 -0.149 0.000 2.542 375 G HA2 0.719 4.679 3.960 0.000 0.000 0.311 375 G HA3 0.719 4.679 3.960 0.000 0.000 0.311 375 G C -0.413 174.146 174.900 -0.569 0.000 1.298 375 G CA -0.106 44.716 45.100 -0.464 0.000 0.973 375 G HN 1.011 nan 8.290 nan 0.000 0.487 376 M N 1.795 121.074 119.600 -0.535 0.000 2.598 376 M HA 0.634 5.114 4.480 0.000 0.000 0.317 376 M C -1.817 174.351 176.300 -0.220 0.000 1.179 376 M CA -0.988 54.233 55.300 -0.132 0.000 0.936 376 M CB 1.979 34.679 32.600 0.166 0.000 1.713 376 M HN 0.605 nan 8.290 nan 0.000 0.460 377 W N 3.345 124.876 121.300 0.383 0.000 2.915 377 W HA 0.380 5.040 4.660 0.000 0.000 0.337 377 W C -1.312 175.480 176.519 0.456 0.000 1.102 377 W CA -0.704 56.873 57.345 0.387 0.000 1.224 377 W CB 1.560 31.187 29.460 0.278 0.000 1.416 377 W HN 0.694 nan 8.180 nan 0.000 0.503 378 W N 4.982 126.561 121.300 0.465 0.000 2.499 378 W HA 0.375 5.035 4.660 0.000 0.000 0.320 378 W C -1.153 175.502 176.519 0.227 0.000 1.010 378 W CA -0.626 56.860 57.345 0.235 0.000 1.267 378 W CB 1.486 30.917 29.460 -0.048 0.000 1.316 378 W HN 0.522 nan 8.180 nan 0.000 0.431 379 E N 0.844 120.987 120.200 -0.096 0.000 2.412 379 E HA 0.276 4.626 4.350 0.000 0.000 0.279 379 E C 0.575 176.987 176.600 -0.313 0.000 0.984 379 E CA -0.477 55.655 56.400 -0.448 0.000 0.788 379 E CB 1.129 30.023 29.700 -1.345 0.000 1.277 379 E HN 0.106 nan 8.360 nan 0.000 0.455 380 S N 0.767 116.286 115.700 -0.302 0.000 2.444 380 S HA -0.301 4.169 4.470 0.000 0.000 0.244 380 S C 1.418 175.708 174.600 -0.518 0.000 1.025 380 S CA 1.714 59.768 58.200 -0.243 0.000 0.995 380 S CB -1.019 62.152 63.200 -0.048 0.000 0.781 380 S HN 0.637 nan 8.310 nan 0.000 0.496 381 S N 1.596 116.844 115.700 -0.754 0.000 2.446 381 S HA 0.046 4.516 4.470 0.000 0.000 0.225 381 S C 1.725 176.133 174.600 -0.320 0.000 1.016 381 S CA 0.523 58.195 58.200 -0.880 0.000 0.943 381 S CB -0.587 62.179 63.200 -0.723 0.000 0.786 381 S HN 0.629 nan 8.310 nan 0.000 0.508 382 S N 1.285 116.904 115.700 -0.135 0.000 2.603 382 S HA 0.152 4.622 4.470 0.000 0.000 0.220 382 S C 0.211 174.901 174.600 0.150 0.000 0.967 382 S CA -0.235 58.005 58.200 0.065 0.000 0.920 382 S CB -0.315 62.986 63.200 0.167 0.000 0.773 382 S HN 0.444 nan 8.310 nan 0.000 0.529 383 D N 2.224 122.683 120.400 0.098 0.000 2.313 383 D HA 0.273 4.914 4.640 0.000 0.000 0.247 383 D C 0.155 176.566 176.300 0.186 0.000 1.094 383 D CA -0.091 54.034 54.000 0.208 0.000 0.925 383 D CB 0.782 41.623 40.800 0.067 0.000 1.188 383 D HN 0.114 nan 8.370 nan 0.000 0.430 384 K N 0.014 120.584 120.400 0.282 0.000 2.140 384 K HA 0.295 4.615 4.320 0.000 0.000 0.237 384 K C 0.696 177.358 176.600 0.103 0.000 1.045 384 K CA -0.479 55.884 56.287 0.127 0.000 0.896 384 K CB 0.545 33.102 32.500 0.096 0.000 1.122 384 K HN 0.552 nan 8.250 nan 0.000 0.503 385 T N -2.627 111.964 114.554 0.062 0.000 2.864 385 T HA 0.567 4.918 4.350 0.000 0.000 0.276 385 T C 0.935 175.656 174.700 0.036 0.000 1.006 385 T CA -0.262 61.863 62.100 0.042 0.000 0.970 385 T CB 0.770 69.659 68.868 0.034 0.000 1.420 385 T HN 0.770 nan 8.240 nan 0.000 0.601 386 G N 1.130 109.940 108.800 0.018 0.000 2.582 386 G HA2 -0.363 3.597 3.960 0.000 0.000 0.300 386 G HA3 -0.363 3.597 3.960 0.000 0.000 0.300 386 G C 0.628 175.536 174.900 0.014 0.000 1.300 386 G CA 0.736 45.843 45.100 0.012 0.000 0.959 386 G HN 0.910 nan 8.290 nan 0.000 0.548 387 N N 1.006 119.716 118.700 0.018 0.000 2.573 387 N HA 0.057 4.798 4.740 0.000 0.000 0.187 387 N C 1.835 177.372 175.510 0.044 0.000 1.107 387 N CA 1.403 54.466 53.050 0.022 0.000 0.918 387 N CB 0.046 38.545 38.487 0.020 0.000 0.966 387 N HN 0.626 nan 8.380 nan 0.000 0.448 388 E N -1.115 119.124 120.200 0.066 0.000 2.476 388 E HA 0.117 4.467 4.350 0.000 0.000 0.196 388 E C -0.407 176.299 176.600 0.177 0.000 1.029 388 E CA -0.189 56.286 56.400 0.125 0.000 0.896 388 E CB 0.434 30.202 29.700 0.113 0.000 1.012 388 E HN 0.024 nan 8.360 nan 0.000 0.475 389 S N 0.893 116.648 115.700 0.091 0.000 2.488 389 S HA 0.103 4.573 4.470 0.000 0.000 0.278 389 S C 1.319 175.911 174.600 -0.014 0.000 1.259 389 S CA -0.397 57.838 58.200 0.058 0.000 1.061 389 S CB 0.348 63.535 63.200 -0.022 0.000 0.910 389 S HN 0.274 nan 8.310 nan 0.000 0.491 390 L N 5.179 126.349 121.223 -0.088 0.000 2.079 390 L HA -0.101 4.239 4.340 0.000 0.000 0.210 390 L C 2.250 179.040 176.870 -0.133 0.000 1.081 390 L CA 1.079 55.825 54.840 -0.156 0.000 0.752 390 L CB -0.664 41.218 42.059 -0.296 0.000 0.896 390 L HN 0.573 nan 8.230 nan 0.000 0.433 391 V N 0.020 119.735 119.914 -0.332 0.000 2.453 391 V HA -0.115 4.005 4.120 0.000 0.000 0.247 391 V C 2.673 178.567 176.094 -0.333 0.000 1.048 391 V CA 1.674 63.612 62.300 -0.603 0.000 1.049 391 V CB -1.075 30.149 31.823 -0.998 0.000 0.672 391 V HN 0.536 nan 8.190 nan 0.000 0.457 392 G N 0.570 109.230 108.800 -0.232 0.000 2.513 392 G HA2 -0.312 3.648 3.960 0.000 0.000 0.219 392 G HA3 -0.312 3.648 3.960 0.000 0.000 0.219 392 G C 1.674 176.526 174.900 -0.080 0.000 1.160 392 G CA 1.898 46.910 45.100 -0.146 0.000 0.767 392 G HN 0.493 nan 8.290 nan 0.000 0.571 393 T N 0.919 115.445 114.554 -0.046 0.000 2.652 393 T HA -0.155 4.195 4.350 0.000 0.000 0.267 393 T C 2.474 177.183 174.700 0.015 0.000 1.039 393 T CA 1.517 63.613 62.100 -0.007 0.000 1.153 393 T CB -0.522 68.351 68.868 0.009 0.000 0.863 393 T HN 0.081 nan 8.240 nan 0.000 0.428 394 V N 1.184 121.136 119.914 0.062 0.000 2.427 394 V HA -0.129 3.991 4.120 0.000 0.000 0.248 394 V C 2.734 178.870 176.094 0.070 0.000 1.051 394 V CA 1.115 63.490 62.300 0.125 0.000 1.048 394 V CB -0.791 31.268 31.823 0.395 0.000 0.666 394 V HN 0.314 nan 8.190 nan 0.000 0.456 395 V N 0.758 120.693 119.914 0.034 0.000 2.295 395 V HA -0.248 3.873 4.120 0.000 0.000 0.246 395 V C 2.338 178.431 176.094 -0.001 0.000 1.049 395 V CA 2.314 64.618 62.300 0.005 0.000 1.024 395 V CB -0.913 30.860 31.823 -0.083 0.000 0.648 395 V HN 0.547 nan 8.190 nan 0.000 0.447 396 N N 1.019 119.711 118.700 -0.015 0.000 2.166 396 N HA -0.112 4.628 4.740 0.000 0.000 0.186 396 N C 1.800 177.309 175.510 -0.001 0.000 1.019 396 N CA 1.568 54.614 53.050 -0.007 0.000 0.856 396 N CB -0.753 37.727 38.487 -0.012 0.000 0.993 396 N HN 0.512 nan 8.380 nan 0.000 0.426 397 G N -0.311 108.484 108.800 -0.008 0.000 2.484 397 G HA2 -0.097 3.864 3.960 0.000 0.000 0.218 397 G HA3 -0.097 3.864 3.960 0.000 0.000 0.218 397 G C 1.160 176.030 174.900 -0.049 0.000 1.130 397 G CA 0.122 45.211 45.100 -0.019 0.000 0.784 397 G HN 0.150 nan 8.290 nan 0.000 0.543 398 L N 0.330 121.514 121.223 -0.065 0.000 2.552 398 L HA 0.311 4.651 4.340 0.000 0.000 0.227 398 L C 2.042 178.963 176.870 0.084 0.000 1.146 398 L CA 0.955 55.724 54.840 -0.118 0.000 0.858 398 L CB -0.084 41.890 42.059 -0.142 0.000 0.969 398 L HN 0.395 nan 8.230 nan 0.000 0.451 399 G N -2.355 106.482 108.800 0.063 0.000 2.192 399 G HA2 0.119 4.080 3.960 0.000 0.000 0.193 399 G HA3 0.119 4.080 3.960 0.000 0.000 0.193 399 G C 0.727 175.660 174.900 0.056 0.000 0.999 399 G CA -0.231 44.915 45.100 0.077 0.000 0.659 399 G HN 0.870 nan 8.290 nan 0.000 0.503 400 G N -1.478 107.348 108.800 0.042 0.000 2.757 400 G HA2 0.252 4.212 3.960 0.000 0.000 0.638 400 G HA3 0.252 4.212 3.960 0.000 0.000 0.638 400 G C 1.055 175.973 174.900 0.030 0.000 1.344 400 G CA 0.967 46.079 45.100 0.020 0.000 0.855 400 G HN 1.818 nan 8.290 nan 0.000 0.537 401 T N -2.019 112.538 114.554 0.005 0.000 2.881 401 T HA 0.101 4.452 4.350 0.000 0.000 0.270 401 T C 2.594 177.306 174.700 0.020 0.000 1.068 401 T CA 1.993 64.096 62.100 0.005 0.000 1.131 401 T CB -0.483 68.372 68.868 -0.021 0.000 0.871 401 T HN 1.997 nan 8.240 nan 0.000 0.479 402 G N 1.342 110.153 108.800 0.018 0.000 2.479 402 G HA2 -0.145 3.816 3.960 0.000 0.000 0.220 402 G HA3 -0.145 3.816 3.960 0.000 0.000 0.220 402 G C 1.527 176.442 174.900 0.026 0.000 1.115 402 G CA 0.504 45.613 45.100 0.016 0.000 0.757 402 G HN 0.493 nan 8.290 nan 0.000 0.560 403 K N -0.583 119.851 120.400 0.057 0.000 2.374 403 K HA 0.351 4.671 4.320 0.000 0.000 0.196 403 K C 0.795 177.454 176.600 0.098 0.000 1.023 403 K CA -0.291 56.044 56.287 0.081 0.000 1.103 403 K CB 0.201 32.800 32.500 0.164 0.000 0.848 403 K HN 0.226 nan 8.250 nan 0.000 0.528 404 L N 1.559 122.839 121.223 0.094 0.000 2.464 404 L HA 0.077 4.418 4.340 0.000 0.000 0.264 404 L C 0.795 177.689 176.870 0.040 0.000 1.199 404 L CA -0.307 54.595 54.840 0.104 0.000 0.818 404 L CB 0.461 42.568 42.059 0.081 0.000 1.102 404 L HN 0.259 nan 8.230 nan 0.000 0.473 405 E N 2.339 122.562 120.200 0.039 0.000 2.415 405 E HA -0.031 4.319 4.350 0.000 0.000 0.263 405 E C -1.031 175.577 176.600 0.014 0.000 0.995 405 E CA -0.443 55.964 56.400 0.012 0.000 0.915 405 E CB 0.717 30.441 29.700 0.040 0.000 0.951 405 E HN 0.330 nan 8.360 nan 0.000 0.449 406 Q N 4.307 124.108 119.800 0.002 0.000 2.368 406 Q HA 0.309 4.649 4.340 0.000 0.000 0.256 406 Q C -0.525 175.480 176.000 0.008 0.000 0.980 406 Q CA -0.094 55.709 55.803 -0.001 0.000 0.887 406 Q CB 1.313 30.046 28.738 -0.008 0.000 1.221 406 Q HN 0.438 nan 8.270 nan 0.000 0.458 407 R N 2.110 122.616 120.500 0.010 0.000 2.531 407 R HA 0.191 4.531 4.340 0.000 0.000 0.293 407 R C -0.935 175.369 176.300 0.007 0.000 1.124 407 R CA -0.286 55.828 56.100 0.023 0.000 0.945 407 R CB 1.480 31.822 30.300 0.071 0.000 1.195 407 R HN 0.647 nan 8.270 nan 0.000 0.433 408 E N 2.611 122.808 120.200 -0.004 0.000 2.373 408 E HA -0.007 4.343 4.350 0.000 0.000 0.267 408 E C -0.170 176.429 176.600 -0.002 0.000 1.032 408 E CA -0.346 56.047 56.400 -0.012 0.000 0.889 408 E CB 0.685 30.374 29.700 -0.019 0.000 0.984 408 E HN 0.590 nan 8.360 nan 0.000 0.425 409 N N 2.138 120.840 118.700 0.002 0.000 2.347 409 N HA 0.038 4.778 4.740 0.000 0.000 0.253 409 N C -0.809 174.727 175.510 0.042 0.000 1.274 409 N CA -0.537 52.536 53.050 0.039 0.000 0.941 409 N CB 0.592 39.099 38.487 0.034 0.000 1.200 409 N HN 0.320 nan 8.380 nan 0.000 0.514 410 E N -0.631 119.643 120.200 0.124 0.000 2.156 410 E HA 0.299 4.649 4.350 0.000 0.000 0.279 410 E C -0.429 176.265 176.600 0.157 0.000 0.965 410 E CA -0.319 56.136 56.400 0.092 0.000 0.789 410 E CB 0.661 30.465 29.700 0.173 0.000 1.098 410 E HN 0.681 nan 8.360 nan 0.000 0.397 411 L N 2.322 123.585 121.223 0.066 0.000 2.609 411 L HA 0.257 4.597 4.340 0.000 0.000 0.230 411 L C 0.733 177.709 176.870 0.176 0.000 1.087 411 L CA -0.126 54.847 54.840 0.221 0.000 0.874 411 L CB 0.446 42.560 42.059 0.091 0.000 1.114 411 L HN 0.387 nan 8.230 nan 0.000 0.488 412 S N 0.204 115.843 115.700 -0.102 0.000 2.422 412 S HA 0.225 4.695 4.470 0.000 0.000 0.283 412 S C -0.830 173.518 174.600 -0.420 0.000 1.163 412 S CA -0.195 57.926 58.200 -0.133 0.000 1.054 412 S CB -0.217 62.934 63.200 -0.082 0.000 0.967 412 S HN 0.166 nan 8.310 nan 0.000 0.499 413 Y N 6.161 126.507 120.300 0.077 0.000 2.863 413 Y HA 0.335 4.885 4.550 0.000 0.000 0.348 413 Y C -1.901 174.015 175.900 0.026 0.000 1.028 413 Y CA -1.837 56.291 58.100 0.045 0.000 1.213 413 Y CB 1.188 39.634 38.460 -0.023 0.000 1.120 413 Y HN 0.544 nan 8.280 nan 0.000 0.598 414 P HA -0.141 nan 4.420 nan 0.000 0.217 414 P C 0.434 177.808 177.300 0.124 0.000 1.150 414 P CA 1.474 64.634 63.100 0.099 0.000 0.832 414 P CB 0.404 32.182 31.700 0.130 0.000 0.787 415 E N -0.540 119.761 120.200 0.168 0.000 2.403 415 E HA 0.099 4.449 4.350 0.000 0.000 0.188 415 E C 0.272 176.924 176.600 0.087 0.000 1.056 415 E CA -0.160 56.332 56.400 0.153 0.000 0.892 415 E CB -0.090 29.757 29.700 0.245 0.000 1.049 415 E HN 0.077 nan 8.360 nan 0.000 0.465 416 S N 0.599 116.345 115.700 0.076 0.000 2.562 416 S HA 0.016 4.486 4.470 0.000 0.000 0.281 416 S C 1.014 175.588 174.600 -0.044 0.000 1.333 416 S CA -0.344 57.872 58.200 0.026 0.000 1.052 416 S CB 1.470 64.695 63.200 0.042 0.000 0.884 416 S HN 0.125 nan 8.310 nan 0.000 0.506 417 V N 5.667 125.487 119.914 -0.155 0.000 3.573 417 V HA 0.197 4.317 4.120 0.000 0.000 0.270 417 V C -0.679 175.184 176.094 -0.384 0.000 1.221 417 V CA 0.754 62.882 62.300 -0.285 0.000 1.163 417 V CB -0.837 30.754 31.823 -0.387 0.000 0.847 417 V HN 0.804 nan 8.190 nan 0.000 0.468 418 Y N -0.189 120.051 120.300 -0.100 0.000 2.387 418 Y HA 0.397 4.947 4.550 0.000 0.000 0.336 418 Y C 1.142 176.963 175.900 -0.132 0.000 1.067 418 Y CA -0.878 57.144 58.100 -0.130 0.000 1.114 418 Y CB 1.290 39.630 38.460 -0.201 0.000 1.208 418 Y HN 0.043 nan 8.280 nan 0.000 0.458 419 D N 0.694 121.116 120.400 0.035 0.000 2.144 419 D HA -0.147 4.493 4.640 0.000 0.000 0.207 419 D C 1.647 177.913 176.300 -0.057 0.000 0.970 419 D CA 1.254 55.245 54.000 -0.014 0.000 0.853 419 D CB -0.202 40.594 40.800 -0.006 0.000 1.007 419 D HN 0.664 nan 8.370 nan 0.000 0.469 420 N N 1.778 120.421 118.700 -0.096 0.000 2.149 420 N HA -0.174 4.566 4.740 0.000 0.000 0.188 420 N C 2.008 177.377 175.510 -0.234 0.000 1.019 420 N CA 0.796 53.749 53.050 -0.162 0.000 0.857 420 N CB -0.967 37.377 38.487 -0.238 0.000 0.997 420 N HN 0.239 nan 8.380 nan 0.000 0.426 421 L N 0.282 121.332 121.223 -0.288 0.000 2.027 421 L HA -0.053 4.287 4.340 0.000 0.000 0.206 421 L C 2.644 179.328 176.870 -0.309 0.000 1.074 421 L CA 1.540 56.114 54.840 -0.444 0.000 0.745 421 L CB -0.390 41.396 42.059 -0.454 0.000 0.898 421 L HN 0.158 nan 8.230 nan 0.000 0.433 422 K N -0.063 120.258 120.400 -0.132 0.000 2.152 422 K HA -0.190 4.130 4.320 0.000 0.000 0.206 422 K C 1.243 177.817 176.600 -0.044 0.000 1.048 422 K CA 2.034 58.292 56.287 -0.049 0.000 0.933 422 K CB -0.184 32.309 32.500 -0.011 0.000 0.721 422 K HN 0.507 nan 8.250 nan 0.000 0.447 423 N N -0.659 118.002 118.700 -0.065 0.000 2.314 423 N HA 0.082 4.822 4.740 0.000 0.000 0.200 423 N C 0.020 175.515 175.510 -0.025 0.000 1.135 423 N CA 0.259 53.289 53.050 -0.034 0.000 0.835 423 N CB 0.761 39.230 38.487 -0.030 0.000 0.989 423 N HN 0.371 nan 8.380 nan 0.000 0.478 424 G N 1.820 110.587 108.800 -0.056 0.000 2.176 424 G HA2 -0.301 3.659 3.960 0.000 0.000 0.252 424 G HA3 -0.301 3.659 3.960 0.000 0.000 0.252 424 G C 0.237 175.199 174.900 0.103 0.000 1.024 424 G CA -0.210 44.924 45.100 0.056 0.000 0.755 424 G HN 0.255 nan 8.290 nan 0.000 0.507 425 M N -1.956 117.614 119.600 -0.050 0.000 3.574 425 M HA -0.132 4.348 4.480 0.000 0.000 0.163 425 M C -1.488 174.810 176.300 -0.003 0.000 1.436 425 M CA 1.178 56.451 55.300 -0.045 0.000 0.948 425 M CB -2.033 30.563 32.600 -0.006 0.000 1.302 425 M HN 0.345 nan 8.290 nan 0.000 0.523 426 P HA 0.392 nan 4.420 nan 0.000 0.288 426 P C 0.224 177.516 177.300 -0.014 0.000 1.291 426 P CA -0.372 62.723 63.100 -0.009 0.000 0.766 426 P CB 0.579 32.275 31.700 -0.006 0.000 1.242 427 S N 0.000 115.697 115.700 -0.005 0.000 2.498 427 S HA 0.000 4.470 4.470 0.000 0.000 0.327 427 S CA 0.000 58.200 58.200 -0.000 0.000 1.107 427 S CB 0.000 63.202 63.200 0.003 0.000 0.593 427 S HN 0.000 nan 8.310 nan 0.000 0.517