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 1gyh_1_B DATA FIRST_RESID 31 DATA SEQUENCE AKQVDVHDPV MTREGDTWYL FSTGPGITIY SSKDRVNWRY SDRAFATEPT DATA SEQUENCE WAKRVSPSFD GHLWAPDIYQ HKGLFYLYYS VSAFGKNTSA IGVTVNKTLN DATA SEQUENCE PASPDYRWED KGIVIESVPQ RDLWNAIAPA IIADDHGQVW MSFGSFWGGL DATA SEQUENCE KLFKLNDDLT RPAEPQEWHS IAKLERSVLM DDSQAGSAQI EAPFILRKGD DATA SEQUENCE YYYLFASWGL CCRKGDSTYH LVVGRSKQVT GPYLDKTGRD MNQGGGSLLI DATA SEQUENCE KGNKRWVGLG HNSAYTWDGK DYLVLHAYEA ADNYLQKLKI LNLHWDGEGW DATA SEQUENCE PQVDEKELDS YISQRLK 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 31 A HA 0.000 nan 4.320 nan 0.000 0.244 31 A C 0.000 177.594 177.584 0.017 0.000 1.274 31 A CA 0.000 52.044 52.037 0.013 0.000 0.836 31 A CB 0.000 19.005 19.000 0.009 0.000 0.831 32 K N 1.120 121.536 120.400 0.025 0.000 2.098 32 K HA 0.501 4.821 4.320 0.000 0.000 0.261 32 K C -0.188 176.432 176.600 0.034 0.000 0.987 32 K CA -0.536 55.769 56.287 0.031 0.000 0.916 32 K CB 0.858 33.379 32.500 0.035 0.000 1.039 32 K HN 0.435 nan 8.250 nan 0.000 0.455 33 Q N 0.787 120.613 119.800 0.043 0.000 2.421 33 Q HA 0.077 4.417 4.340 0.000 0.000 0.255 33 Q C -0.364 175.655 176.000 0.031 0.000 1.013 33 Q CA -0.297 55.535 55.803 0.048 0.000 0.895 33 Q CB 0.784 29.575 28.738 0.089 0.000 1.271 33 Q HN 0.257 nan 8.270 nan 0.000 0.460 34 V N 3.628 123.539 119.914 -0.006 0.000 2.479 34 V HA -0.033 4.087 4.120 0.000 0.000 0.281 34 V C 0.169 176.221 176.094 -0.071 0.000 1.031 34 V CA -0.141 62.090 62.300 -0.114 0.000 1.038 34 V CB 0.242 31.877 31.823 -0.312 0.000 0.981 34 V HN 0.736 nan 8.190 nan 0.000 0.478 35 D N 5.876 126.260 120.400 -0.027 0.000 2.316 35 D HA 0.420 5.061 4.640 0.000 0.000 0.245 35 D C -0.220 176.103 176.300 0.038 0.000 1.171 35 D CA -0.182 53.840 54.000 0.036 0.000 0.856 35 D CB 1.915 42.764 40.800 0.081 0.000 1.090 35 D HN 0.405 nan 8.370 nan 0.000 0.476 36 V N -0.497 119.440 119.914 0.038 0.000 3.160 36 V HA 0.615 4.735 4.120 0.000 0.000 0.310 36 V C -1.168 174.968 176.094 0.070 0.000 1.181 36 V CA -0.840 61.506 62.300 0.077 0.000 1.047 36 V CB 2.525 34.361 31.823 0.023 0.000 1.068 36 V HN 0.813 nan 8.190 nan 0.000 0.441 37 H N 1.186 120.228 119.070 -0.046 0.000 2.856 37 H HA 0.366 4.922 4.556 0.000 0.000 0.355 37 H C -1.263 174.082 175.328 0.028 0.000 1.079 37 H CA 0.442 56.362 56.048 -0.213 0.000 1.240 37 H CB 1.887 31.493 29.762 -0.259 0.000 1.701 37 H HN 1.078 nan 8.280 nan 0.000 0.527 38 D N 2.554 123.037 120.400 0.139 0.000 2.718 38 D HA -0.111 4.529 4.640 0.000 0.000 0.242 38 D C -2.532 173.830 176.300 0.103 0.000 1.123 38 D CA 0.019 53.971 54.000 -0.079 0.000 0.690 38 D CB -0.972 39.500 40.800 -0.547 0.000 1.059 38 D HN 0.402 nan 8.370 nan 0.000 0.429 39 P HA 0.283 nan 4.420 nan 0.000 0.275 39 P C 0.187 177.627 177.300 0.233 0.000 1.228 39 P CA -0.294 62.913 63.100 0.178 0.000 0.786 39 P CB 1.749 33.504 31.700 0.092 0.000 0.927 40 V N -0.381 119.737 119.914 0.340 0.000 3.130 40 V HA 0.779 4.899 4.120 0.000 0.000 0.310 40 V C -0.549 175.857 176.094 0.521 0.000 1.158 40 V CA -1.128 61.446 62.300 0.458 0.000 1.029 40 V CB 2.251 34.368 31.823 0.490 0.000 1.057 40 V HN 0.447 nan 8.190 nan 0.000 0.436 41 M N 1.223 121.114 119.600 0.486 0.000 2.569 41 M HA 0.749 5.230 4.480 0.000 0.000 0.279 41 M C -0.757 175.723 176.300 0.300 0.000 1.253 41 M CA -0.218 55.331 55.300 0.416 0.000 0.867 41 M CB 2.769 35.578 32.600 0.349 0.000 1.727 41 M HN 1.021 nan 8.290 nan 0.000 0.467 42 T N 0.265 115.123 114.554 0.506 0.000 2.769 42 T HA 0.607 4.957 4.350 0.000 0.000 0.306 42 T C -2.061 172.882 174.700 0.404 0.000 1.400 42 T CA -0.714 61.662 62.100 0.461 0.000 1.007 42 T CB 2.334 71.514 68.868 0.521 0.000 1.392 42 T HN 0.757 nan 8.240 nan 0.000 0.500 43 R N 1.623 122.254 120.500 0.218 0.000 2.534 43 R HA 0.595 4.935 4.340 0.000 0.000 0.301 43 R C -1.172 175.172 176.300 0.073 0.000 0.961 43 R CA -0.551 55.484 56.100 -0.109 0.000 0.871 43 R CB 1.415 31.271 30.300 -0.740 0.000 1.170 43 R HN 0.665 nan 8.270 nan 0.000 0.446 44 E N 3.522 123.782 120.200 0.100 0.000 2.191 44 E HA 0.339 4.689 4.350 0.000 0.000 0.263 44 E C 0.275 176.878 176.600 0.005 0.000 0.881 44 E CA 0.026 56.522 56.400 0.160 0.000 0.757 44 E CB 1.350 31.191 29.700 0.235 0.000 1.147 44 E HN 0.879 nan 8.360 nan 0.000 0.414 45 G N 3.782 112.569 108.800 -0.022 0.000 2.690 45 G HA2 -0.523 3.437 3.960 0.000 0.000 0.334 45 G HA3 -0.523 3.437 3.960 0.000 0.000 0.334 45 G C 0.789 175.574 174.900 -0.191 0.000 1.250 45 G CA 0.883 45.936 45.100 -0.078 0.000 0.994 45 G HN 0.730 nan 8.290 nan 0.000 0.549 46 D N -0.141 120.145 120.400 -0.189 0.000 2.339 46 D HA 0.481 5.121 4.640 0.000 0.000 0.217 46 D C 1.097 177.163 176.300 -0.390 0.000 1.050 46 D CA 1.657 55.500 54.000 -0.262 0.000 0.856 46 D CB -0.048 40.658 40.800 -0.156 0.000 0.922 46 D HN 0.689 nan 8.370 nan 0.000 0.518 47 T N -0.018 114.298 114.554 -0.396 0.000 2.792 47 T HA 0.475 4.825 4.350 0.000 0.000 0.280 47 T C -0.957 173.426 174.700 -0.529 0.000 0.990 47 T CA -0.573 61.275 62.100 -0.420 0.000 0.960 47 T CB 0.998 69.711 68.868 -0.259 0.000 0.939 47 T HN 0.401 nan 8.240 nan 0.000 0.439 48 W N 2.261 123.345 121.300 -0.362 0.000 2.316 48 W HA 0.569 5.230 4.660 0.000 0.000 0.321 48 W C -0.518 175.843 176.519 -0.265 0.000 1.203 48 W CA -0.666 56.532 57.345 -0.244 0.000 1.214 48 W CB 0.517 29.789 29.460 -0.314 0.000 1.169 48 W HN 0.579 nan 8.180 nan 0.000 0.561 49 Y N 2.914 123.481 120.300 0.446 0.000 2.409 49 Y HA 0.550 5.100 4.550 0.000 0.000 0.343 49 Y C -0.475 175.621 175.900 0.327 0.000 0.973 49 Y CA -1.344 56.956 58.100 0.334 0.000 1.064 49 Y CB 1.629 40.172 38.460 0.139 0.000 1.207 49 Y HN 0.190 nan 8.280 nan 0.000 0.452 50 L N 3.929 125.253 121.223 0.168 0.000 2.362 50 L HA 0.737 5.078 4.340 0.000 0.000 0.275 50 L C -2.070 174.768 176.870 -0.053 0.000 0.998 50 L CA -0.745 54.105 54.840 0.016 0.000 0.820 50 L CB 0.727 42.432 42.059 -0.590 0.000 1.270 50 L HN 0.391 nan 8.230 nan 0.000 0.415 51 F N 3.022 123.098 119.950 0.211 0.000 2.520 51 F HA 0.755 5.282 4.527 0.000 0.000 0.322 51 F C 0.328 176.248 175.800 0.201 0.000 1.103 51 F CA -0.469 57.659 58.000 0.213 0.000 0.926 51 F CB 2.235 41.375 39.000 0.235 0.000 1.154 51 F HN 0.527 nan 8.300 nan 0.000 0.453 52 S N 0.904 116.817 115.700 0.355 0.000 2.570 52 S HA 0.532 5.002 4.470 0.000 0.000 0.286 52 S C -0.598 174.166 174.600 0.273 0.000 1.099 52 S CA -0.572 57.801 58.200 0.289 0.000 0.913 52 S CB 1.277 64.648 63.200 0.285 0.000 1.085 52 S HN 0.596 nan 8.310 nan 0.000 0.480 53 T N 2.999 117.706 114.554 0.256 0.000 2.923 53 T HA 0.481 4.831 4.350 0.000 0.000 0.304 53 T C 0.531 175.382 174.700 0.252 0.000 1.044 53 T CA 1.179 63.439 62.100 0.267 0.000 1.141 53 T CB -0.213 68.786 68.868 0.218 0.000 1.023 53 T HN 1.198 nan 8.240 nan 0.000 0.533 54 G N 3.901 112.862 108.800 0.268 0.000 2.341 54 G HA2 0.358 4.318 3.960 0.000 0.000 0.293 54 G HA3 0.358 4.318 3.960 0.000 0.000 0.293 54 G C -3.428 171.487 174.900 0.025 0.000 1.298 54 G CA -1.228 43.991 45.100 0.199 0.000 0.868 54 G HN 0.431 nan 8.290 nan 0.000 0.540 55 P HA 0.307 nan 4.420 nan 0.000 0.257 55 P C 1.034 178.295 177.300 -0.064 0.000 1.189 55 P CA 2.004 64.950 63.100 -0.255 0.000 0.780 55 P CB 0.514 32.047 31.700 -0.279 0.000 0.772 56 G N 4.209 112.988 108.800 -0.036 0.000 2.166 56 G HA2 -0.272 3.688 3.960 0.000 0.000 0.260 56 G HA3 -0.272 3.688 3.960 0.000 0.000 0.260 56 G C 0.289 175.223 174.900 0.058 0.000 0.986 56 G CA -0.246 44.872 45.100 0.030 0.000 0.683 56 G HN 0.604 nan 8.290 nan 0.000 0.527 57 I N -0.653 119.959 120.570 0.069 0.000 8.455 57 I HA -0.168 4.002 4.170 0.000 0.000 0.126 57 I C 0.620 176.788 176.117 0.084 0.000 1.855 57 I CA 1.350 62.722 61.300 0.121 0.000 2.041 57 I CB -2.179 35.907 38.000 0.144 0.000 3.831 57 I HN 0.324 nan 8.210 nan 0.000 0.170 58 T N 7.886 122.498 114.554 0.096 0.000 2.832 58 T HA 0.687 5.038 4.350 0.000 0.000 0.296 58 T C 0.531 175.150 174.700 -0.135 0.000 0.968 58 T CA -0.360 61.734 62.100 -0.009 0.000 1.107 58 T CB 1.183 70.067 68.868 0.026 0.000 0.916 58 T HN 0.352 nan 8.240 nan 0.000 0.517 59 I N 3.110 123.457 120.570 -0.372 0.000 2.436 59 I HA 0.459 4.629 4.170 0.000 0.000 0.289 59 I C -1.041 174.733 176.117 -0.572 0.000 1.010 59 I CA -1.025 59.995 61.300 -0.467 0.000 1.098 59 I CB 1.441 39.216 38.000 -0.376 0.000 1.266 59 I HN 0.574 nan 8.210 nan 0.000 0.434 60 Y N 2.969 123.174 120.300 -0.160 0.000 2.562 60 Y HA 0.630 5.181 4.550 0.001 0.000 0.343 60 Y C 0.361 176.351 175.900 0.149 0.000 1.025 60 Y CA -0.728 57.379 58.100 0.012 0.000 1.082 60 Y CB 2.272 40.756 38.460 0.040 0.000 1.264 60 Y HN 0.576 nan 8.280 nan 0.000 0.478 61 S N 0.279 116.180 115.700 0.336 0.000 2.599 61 S HA 0.882 5.352 4.470 0.000 0.000 0.294 61 S C -0.851 173.734 174.600 -0.026 0.000 1.094 61 S CA -0.703 57.493 58.200 -0.008 0.000 0.931 61 S CB 2.027 65.029 63.200 -0.329 0.000 1.093 61 S HN 0.695 nan 8.310 nan 0.000 0.488 62 S N 0.020 115.492 115.700 -0.381 0.000 2.543 62 S HA 0.419 4.889 4.470 0.000 0.000 0.274 62 S C -0.439 173.955 174.600 -0.343 0.000 1.149 62 S CA -0.773 57.069 58.200 -0.597 0.000 0.866 62 S CB 1.288 63.510 63.200 -1.631 0.000 1.111 62 S HN 0.730 nan 8.310 nan 0.000 0.457 63 K N 1.629 121.873 120.400 -0.259 0.000 2.379 63 K HA 0.126 4.446 4.320 0.000 0.000 0.194 63 K C -0.019 176.570 176.600 -0.019 0.000 1.031 63 K CA 0.736 56.952 56.287 -0.117 0.000 1.037 63 K CB 0.128 32.554 32.500 -0.124 0.000 0.824 63 K HN 0.758 nan 8.250 nan 0.000 0.516 64 D N -1.037 119.254 120.400 -0.183 0.000 2.516 64 D HA 0.080 4.720 4.640 0.000 0.000 0.241 64 D C 0.355 176.386 176.300 -0.449 0.000 1.246 64 D CA -0.387 53.482 54.000 -0.219 0.000 0.808 64 D CB 0.301 40.993 40.800 -0.179 0.000 1.147 64 D HN -0.066 nan 8.370 nan 0.000 0.527 65 R N -0.852 119.192 120.500 -0.760 0.000 3.954 65 R HA -0.139 4.202 4.340 0.000 0.000 0.422 65 R C 0.268 176.429 176.300 -0.231 0.000 1.091 65 R CA 0.952 56.619 56.100 -0.722 0.000 1.168 65 R CB -2.090 27.718 30.300 -0.821 0.000 1.752 65 R HN 0.298 nan 8.270 nan 0.000 0.547 66 V N -0.357 119.334 119.914 -0.371 0.000 2.996 66 V HA 0.097 4.218 4.120 0.000 0.000 0.235 66 V C 0.562 176.529 176.094 -0.212 0.000 1.205 66 V CA 0.571 62.777 62.300 -0.157 0.000 1.225 66 V CB 0.273 31.992 31.823 -0.173 0.000 0.995 66 V HN 0.179 nan 8.190 nan 0.000 0.484 67 N N 0.546 119.024 118.700 -0.371 0.000 2.439 67 N HA 0.271 5.011 4.740 0.000 0.000 0.249 67 N C -1.615 173.682 175.510 -0.355 0.000 1.003 67 N CA -0.078 52.829 53.050 -0.238 0.000 0.942 67 N CB 1.040 39.425 38.487 -0.171 0.000 1.115 67 N HN 0.334 nan 8.380 nan 0.000 0.505 68 W N 1.995 123.270 121.300 -0.040 0.000 2.632 68 W HA 0.405 5.065 4.660 0.000 0.000 0.328 68 W C 0.627 177.180 176.519 0.056 0.000 1.044 68 W CA -1.024 56.312 57.345 -0.015 0.000 1.225 68 W CB 1.437 30.847 29.460 -0.083 0.000 1.396 68 W HN 0.274 nan 8.180 nan 0.000 0.499 69 R N 2.210 122.905 120.500 0.324 0.000 2.664 69 R HA 0.512 4.852 4.340 0.000 0.000 0.286 69 R C -0.941 175.602 176.300 0.406 0.000 0.967 69 R CA -1.032 55.252 56.100 0.306 0.000 0.933 69 R CB 1.203 31.596 30.300 0.155 0.000 1.146 69 R HN 0.529 nan 8.270 nan 0.000 0.468 70 Y N 1.821 122.287 120.300 0.276 0.000 2.717 70 Y HA -0.073 4.477 4.550 0.000 0.000 0.330 70 Y C 0.757 176.669 175.900 0.020 0.000 1.217 70 Y CA 1.167 59.312 58.100 0.075 0.000 1.506 70 Y CB 1.312 39.785 38.460 0.022 0.000 1.268 70 Y HN 0.885 nan 8.280 nan 0.000 0.561 71 S N 2.147 117.424 115.700 -0.706 0.000 2.620 71 S HA 0.168 4.638 4.470 0.000 0.000 0.234 71 S C -0.530 173.649 174.600 -0.702 0.000 1.064 71 S CA 0.766 58.676 58.200 -0.483 0.000 0.920 71 S CB 0.006 63.098 63.200 -0.180 0.000 0.826 71 S HN 0.886 nan 8.310 nan 0.000 0.557 72 D N -0.956 118.855 120.400 -0.981 0.000 2.764 72 D HA 0.295 4.936 4.640 0.000 0.000 0.293 72 D C -1.865 174.263 176.300 -0.288 0.000 1.287 72 D CA -0.538 53.188 54.000 -0.456 0.000 0.768 72 D CB 0.922 41.710 40.800 -0.019 0.000 1.288 72 D HN 0.393 nan 8.370 nan 0.000 0.426 73 R N 0.568 121.076 120.500 0.014 0.000 2.534 73 R HA 0.863 5.203 4.340 0.000 0.000 0.301 73 R C 0.189 176.479 176.300 -0.016 0.000 0.961 73 R CA -0.622 55.495 56.100 0.028 0.000 0.871 73 R CB 1.793 32.150 30.300 0.096 0.000 1.170 73 R HN 0.291 nan 8.270 nan 0.000 0.446 74 A N 3.533 126.258 122.820 -0.158 0.000 1.883 74 A HA -0.016 4.304 4.320 0.000 0.000 0.217 74 A C 0.150 177.461 177.584 -0.456 0.000 1.186 74 A CA 0.811 52.511 52.037 -0.562 0.000 0.624 74 A CB -0.403 18.033 19.000 -0.940 0.000 0.822 74 A HN 0.580 nan 8.150 nan 0.000 0.444 75 F N -1.160 118.641 119.950 -0.249 0.000 2.405 75 F HA 0.542 5.069 4.527 0.000 0.000 0.355 75 F C 1.352 177.105 175.800 -0.078 0.000 1.121 75 F CA -0.285 57.619 58.000 -0.160 0.000 1.112 75 F CB 1.318 40.186 39.000 -0.220 0.000 1.126 75 F HN 0.178 nan 8.300 nan 0.000 0.481 76 A N 2.246 125.120 122.820 0.090 0.000 1.972 76 A HA -0.091 4.230 4.320 0.000 0.000 0.219 76 A C 1.659 179.287 177.584 0.073 0.000 1.169 76 A CA 2.389 54.472 52.037 0.076 0.000 0.635 76 A CB -0.743 18.293 19.000 0.060 0.000 0.810 76 A HN 0.782 nan 8.150 nan 0.000 0.446 77 T N -2.418 112.195 114.554 0.099 0.000 2.638 77 T HA 0.444 4.795 4.350 0.000 0.000 0.169 77 T C 0.239 174.973 174.700 0.058 0.000 0.790 77 T CA 0.101 62.239 62.100 0.063 0.000 1.151 77 T CB -0.003 68.895 68.868 0.050 0.000 2.581 77 T HN 0.580 nan 8.240 nan 0.000 0.391 78 E N 1.128 121.347 120.200 0.032 0.000 2.433 78 E HA 0.570 4.920 4.350 0.000 0.000 0.278 78 E C -3.336 173.075 176.600 -0.315 0.000 0.976 78 E CA -2.631 53.684 56.400 -0.142 0.000 0.793 78 E CB 1.009 30.738 29.700 0.048 0.000 1.311 78 E HN 0.108 nan 8.360 nan 0.000 0.460 79 P HA -0.020 nan 4.420 nan 0.000 0.266 79 P C 0.815 177.784 177.300 -0.552 0.000 1.195 79 P CA 0.135 62.737 63.100 -0.830 0.000 0.768 79 P CB 0.571 31.369 31.700 -1.504 0.000 0.838 80 T N -1.463 112.963 114.554 -0.212 0.000 2.915 80 T HA -0.123 4.227 4.350 0.000 0.000 0.269 80 T C 1.225 175.892 174.700 -0.054 0.000 1.071 80 T CA 0.660 62.722 62.100 -0.064 0.000 1.132 80 T CB -0.650 68.266 68.868 0.081 0.000 0.878 80 T HN 0.627 nan 8.240 nan 0.000 0.479 81 W N 1.151 122.414 121.300 -0.061 0.000 3.256 81 W HA 0.633 5.294 4.660 0.000 0.000 0.269 81 W C 1.788 178.212 176.519 -0.157 0.000 1.310 81 W CA -0.165 57.131 57.345 -0.081 0.000 1.673 81 W CB -0.660 28.767 29.460 -0.055 0.000 1.115 81 W HN 0.332 nan 8.180 nan 0.000 0.686 82 A N 2.316 124.721 122.820 -0.693 0.000 1.908 82 A HA -0.201 4.119 4.320 0.000 0.000 0.218 82 A C 2.127 179.453 177.584 -0.430 0.000 1.181 82 A CA 1.717 53.205 52.037 -0.914 0.000 0.627 82 A CB -0.633 17.466 19.000 -1.501 0.000 0.818 82 A HN 0.274 nan 8.150 nan 0.000 0.445 83 K N -0.992 119.278 120.400 -0.217 0.000 2.296 83 K HA -0.038 4.282 4.320 0.000 0.000 0.200 83 K C 2.251 178.841 176.600 -0.016 0.000 1.048 83 K CA 0.581 56.832 56.287 -0.061 0.000 0.966 83 K CB -0.079 32.421 32.500 0.001 0.000 0.754 83 K HN 0.436 nan 8.250 nan 0.000 0.466 84 R N 1.094 121.598 120.500 0.007 0.000 2.066 84 R HA -0.101 4.239 4.340 0.000 0.000 0.232 84 R C 1.926 178.245 176.300 0.031 0.000 1.131 84 R CA 1.272 57.393 56.100 0.036 0.000 0.955 84 R CB -0.180 30.165 30.300 0.074 0.000 0.851 84 R HN -0.024 nan 8.270 nan 0.000 0.432 85 V N -0.136 119.809 119.914 0.052 0.000 2.379 85 V HA -0.088 4.032 4.120 0.000 0.000 0.245 85 V C 1.250 177.334 176.094 -0.017 0.000 1.044 85 V CA 1.710 64.030 62.300 0.034 0.000 1.036 85 V CB -0.048 31.845 31.823 0.115 0.000 0.664 85 V HN 0.295 nan 8.190 nan 0.000 0.453 86 S N -0.277 115.396 115.700 -0.045 0.000 2.399 86 S HA 0.363 4.833 4.470 0.000 0.000 0.215 86 S C -1.693 172.927 174.600 0.033 0.000 1.456 86 S CA -1.325 56.865 58.200 -0.018 0.000 1.199 86 S CB 1.241 64.418 63.200 -0.039 0.000 1.063 86 S HN 0.137 nan 8.310 nan 0.000 0.476 87 P HA -0.126 nan 4.420 nan 0.000 0.216 87 P C 1.229 178.569 177.300 0.067 0.000 1.150 87 P CA 1.210 64.335 63.100 0.043 0.000 0.843 87 P CB -0.003 31.716 31.700 0.032 0.000 0.787 88 S N -2.559 113.188 115.700 0.079 0.000 2.605 88 S HA 0.062 4.533 4.470 0.000 0.000 0.217 88 S C 0.467 175.130 174.600 0.105 0.000 0.958 88 S CA -0.689 57.559 58.200 0.080 0.000 0.919 88 S CB -1.382 61.860 63.200 0.070 0.000 0.780 88 S HN -0.076 nan 8.310 nan 0.000 0.507 89 F N 4.879 124.804 119.950 -0.041 0.000 2.439 89 F HA -0.061 4.466 4.527 0.000 0.000 0.417 89 F C 0.766 176.555 175.800 -0.019 0.000 0.957 89 F CA -0.221 57.739 58.000 -0.067 0.000 1.146 89 F CB 0.339 39.261 39.000 -0.130 0.000 0.911 89 F HN 0.316 nan 8.300 nan 0.000 0.531 90 D N 2.777 122.848 120.400 -0.548 0.000 2.340 90 D HA 0.171 4.812 4.640 0.000 0.000 0.220 90 D C 1.743 177.713 176.300 -0.550 0.000 1.039 90 D CA 0.715 54.492 54.000 -0.371 0.000 0.866 90 D CB -0.166 40.588 40.800 -0.076 0.000 0.913 90 D HN 0.850 nan 8.370 nan 0.000 0.523 91 G N -0.296 107.669 108.800 -1.391 0.000 2.217 91 G HA2 -0.258 3.702 3.960 0.000 0.000 0.246 91 G HA3 -0.258 3.702 3.960 0.000 0.000 0.246 91 G C 0.018 174.595 174.900 -0.537 0.000 0.990 91 G CA -0.083 44.507 45.100 -0.851 0.000 0.627 91 G HN 0.555 nan 8.290 nan 0.000 0.522 92 H N 0.688 119.488 119.070 -0.450 0.000 2.800 92 H HA 0.453 5.009 4.556 0.000 0.000 0.291 92 H C 0.589 176.017 175.328 0.167 0.000 1.076 92 H CA 0.000 56.040 56.048 -0.014 0.000 1.452 92 H CB 0.774 30.628 29.762 0.153 0.000 1.461 92 H HN 0.195 nan 8.280 nan 0.000 0.488 93 L N 3.348 124.752 121.223 0.302 0.000 2.357 93 L HA 0.206 4.546 4.340 0.000 0.000 0.273 93 L C -0.446 176.748 176.870 0.540 0.000 1.080 93 L CA -0.691 54.335 54.840 0.310 0.000 0.803 93 L CB 0.917 43.060 42.059 0.139 0.000 1.174 93 L HN 0.447 nan 8.230 nan 0.000 0.443 94 W N 1.138 122.566 121.300 0.213 0.000 2.606 94 W HA 0.569 5.229 4.660 0.001 0.000 0.332 94 W C 0.262 176.920 176.519 0.232 0.000 1.052 94 W CA -1.420 56.043 57.345 0.198 0.000 1.223 94 W CB 1.151 30.707 29.460 0.160 0.000 1.383 94 W HN 0.667 nan 8.180 nan 0.000 0.524 95 A N 2.962 126.025 122.820 0.405 0.000 2.475 95 A HA -0.137 4.183 4.320 0.000 0.000 0.295 95 A C -2.288 175.523 177.584 0.378 0.000 1.457 95 A CA -0.235 51.994 52.037 0.320 0.000 0.734 95 A CB -1.997 17.264 19.000 0.436 0.000 1.118 95 A HN 0.227 nan 8.150 nan 0.000 0.400 96 P HA 0.489 nan 4.420 nan 0.000 0.274 96 P C -0.326 177.188 177.300 0.357 0.000 1.237 96 P CA 0.161 63.475 63.100 0.356 0.000 0.793 96 P CB 0.887 32.784 31.700 0.329 0.000 0.977 97 D N 0.397 121.012 120.400 0.358 0.000 2.738 97 D HA 0.540 5.180 4.640 0.000 0.000 0.237 97 D C -1.409 175.096 176.300 0.341 0.000 1.123 97 D CA -0.540 53.684 54.000 0.372 0.000 0.856 97 D CB 1.104 42.113 40.800 0.347 0.000 1.552 97 D HN 0.091 nan 8.370 nan 0.000 0.480 98 I N 3.537 124.290 120.570 0.304 0.000 2.433 98 I HA 0.553 4.723 4.170 0.000 0.000 0.292 98 I C -2.022 174.395 176.117 0.501 0.000 1.001 98 I CA -0.654 60.790 61.300 0.240 0.000 1.119 98 I CB 1.199 39.103 38.000 -0.160 0.000 1.289 98 I HN 0.365 nan 8.210 nan 0.000 0.438 99 Y N 6.125 126.655 120.300 0.384 0.000 2.401 99 Y HA 0.492 5.042 4.550 0.000 0.000 0.330 99 Y C -1.254 174.841 175.900 0.324 0.000 1.071 99 Y CA -0.573 57.736 58.100 0.348 0.000 1.049 99 Y CB 1.590 40.238 38.460 0.313 0.000 1.239 99 Y HN 0.565 nan 8.280 nan 0.000 0.437 100 Q N 4.912 124.550 119.800 -0.270 0.000 2.257 100 Q HA 0.355 4.695 4.340 0.000 0.000 0.255 100 Q C -1.508 174.283 176.000 -0.349 0.000 0.920 100 Q CA -0.629 55.001 55.803 -0.289 0.000 0.927 100 Q CB 1.839 30.390 28.738 -0.311 0.000 1.229 100 Q HN 0.741 nan 8.270 nan 0.000 0.433 101 H N 1.307 120.268 119.070 -0.181 0.000 3.099 101 H HA 0.136 4.692 4.556 0.000 0.000 0.342 101 H C -1.150 174.205 175.328 0.045 0.000 1.054 101 H CA -0.515 55.483 56.048 -0.084 0.000 1.328 101 H CB 0.725 30.450 29.762 -0.062 0.000 1.876 101 H HN 0.590 nan 8.280 nan 0.000 0.495 102 K N 3.909 124.047 120.400 -0.437 0.000 3.177 102 K HA -0.240 4.080 4.320 0.000 0.000 0.266 102 K C 0.844 177.374 176.600 -0.117 0.000 0.937 102 K CA 1.050 57.171 56.287 -0.277 0.000 0.702 102 K CB -1.596 30.735 32.500 -0.283 0.000 1.365 102 K HN 1.184 nan 8.250 nan 0.000 0.466 103 G N -0.730 107.985 108.800 -0.142 0.000 2.162 103 G HA2 -0.309 3.651 3.960 0.000 0.000 0.260 103 G HA3 -0.309 3.651 3.960 0.000 0.000 0.260 103 G C 0.102 174.910 174.900 -0.154 0.000 0.976 103 G CA 0.592 45.609 45.100 -0.139 0.000 0.655 103 G HN 0.296 nan 8.290 nan 0.000 0.533 104 L N -1.242 119.904 121.223 -0.129 0.000 2.286 104 L HA 0.829 5.169 4.340 0.000 0.000 0.265 104 L C -0.248 176.487 176.870 -0.226 0.000 1.012 104 L CA -1.377 53.395 54.840 -0.113 0.000 0.818 104 L CB 1.463 43.488 42.059 -0.057 0.000 1.337 104 L HN -0.031 nan 8.230 nan 0.000 0.438 105 F N 0.197 120.144 119.950 -0.006 0.000 2.402 105 F HA 0.414 4.942 4.527 0.000 0.000 0.355 105 F C -0.666 175.210 175.800 0.128 0.000 1.123 105 F CA -0.443 57.629 58.000 0.120 0.000 1.021 105 F CB 0.934 39.958 39.000 0.039 0.000 1.160 105 F HN 0.112 nan 8.300 nan 0.000 0.451 106 Y N 4.158 124.669 120.300 0.351 0.000 2.342 106 Y HA 0.490 5.041 4.550 0.000 0.000 0.338 106 Y C -0.473 175.564 175.900 0.229 0.000 0.965 106 Y CA -1.023 57.222 58.100 0.241 0.000 1.159 106 Y CB 1.438 40.037 38.460 0.232 0.000 1.157 106 Y HN 0.392 nan 8.280 nan 0.000 0.486 107 L N 5.727 127.096 121.223 0.243 0.000 2.295 107 L HA 0.499 4.840 4.340 0.000 0.000 0.281 107 L C -1.562 175.364 176.870 0.094 0.000 1.018 107 L CA -0.896 54.032 54.840 0.147 0.000 0.841 107 L CB -0.289 41.735 42.059 -0.059 0.000 1.218 107 L HN 0.400 nan 8.230 nan 0.000 0.424 108 Y N 5.207 125.657 120.300 0.249 0.000 2.304 108 Y HA 0.523 5.073 4.550 0.000 0.000 0.327 108 Y C -0.234 175.812 175.900 0.243 0.000 1.209 108 Y CA 0.144 58.346 58.100 0.170 0.000 1.299 108 Y CB 0.888 39.409 38.460 0.102 0.000 1.249 108 Y HN 0.611 nan 8.280 nan 0.000 0.519 109 Y N -2.353 118.129 120.300 0.303 0.000 2.609 109 Y HA 0.781 5.331 4.550 0.000 0.000 0.336 109 Y C -1.339 174.692 175.900 0.218 0.000 1.129 109 Y CA -1.712 56.531 58.100 0.238 0.000 1.040 109 Y CB 1.021 39.580 38.460 0.165 0.000 1.310 109 Y HN 0.383 nan 8.280 nan 0.000 0.460 110 S N 1.458 117.366 115.700 0.347 0.000 2.473 110 S HA 0.674 5.144 4.470 0.000 0.000 0.307 110 S C -1.145 173.486 174.600 0.051 0.000 1.094 110 S CA -0.839 57.480 58.200 0.198 0.000 1.070 110 S CB 1.732 65.091 63.200 0.266 0.000 1.019 110 S HN 0.599 nan 8.310 nan 0.000 0.480 111 V N 2.656 122.535 119.914 -0.058 0.000 2.394 111 V HA 0.795 4.915 4.120 0.000 0.000 0.282 111 V C 0.226 176.103 176.094 -0.363 0.000 1.031 111 V CA 0.093 62.210 62.300 -0.306 0.000 0.881 111 V CB 1.457 33.015 31.823 -0.442 0.000 0.982 111 V HN 0.958 nan 8.190 nan 0.000 0.451 112 S N 3.234 118.581 115.700 -0.589 0.000 2.800 112 S HA 0.933 5.403 4.470 0.000 0.000 0.293 112 S C -1.484 172.809 174.600 -0.511 0.000 1.209 112 S CA 0.152 57.974 58.200 -0.630 0.000 0.884 112 S CB 1.886 64.507 63.200 -0.966 0.000 1.244 112 S HN 1.296 nan 8.310 nan 0.000 0.540 113 A N 0.843 123.458 122.820 -0.343 0.000 2.459 113 A HA 0.721 5.041 4.320 0.000 0.000 0.296 113 A C -1.514 176.157 177.584 0.145 0.000 1.039 113 A CA -0.549 51.453 52.037 -0.059 0.000 0.698 113 A CB 0.413 19.435 19.000 0.037 0.000 1.261 113 A HN 0.571 nan 8.150 nan 0.000 0.405 114 F N 1.786 121.939 119.950 0.339 0.000 2.578 114 F HA 0.383 4.910 4.527 0.000 0.000 0.381 114 F C 1.685 177.615 175.800 0.217 0.000 1.069 114 F CA 2.156 60.362 58.000 0.343 0.000 1.231 114 F CB 0.711 39.839 39.000 0.215 0.000 1.086 114 F HN 1.265 nan 8.300 nan 0.000 0.564 115 G N 2.154 111.192 108.800 0.397 0.000 2.159 115 G HA2 -0.272 3.689 3.960 0.000 0.000 0.256 115 G HA3 -0.272 3.689 3.960 0.000 0.000 0.256 115 G C 0.109 175.243 174.900 0.389 0.000 0.977 115 G CA -0.115 45.158 45.100 0.287 0.000 0.652 115 G HN 0.564 nan 8.290 nan 0.000 0.531 116 K N -0.318 120.320 120.400 0.396 0.000 2.395 116 K HA 0.482 4.802 4.320 0.000 0.000 0.247 116 K C 0.120 176.748 176.600 0.047 0.000 0.973 116 K CA -0.528 55.945 56.287 0.310 0.000 0.828 116 K CB 1.040 33.630 32.500 0.150 0.000 1.272 116 K HN 0.122 nan 8.250 nan 0.000 0.439 117 N N -0.312 118.199 118.700 -0.315 0.000 2.321 117 N HA -0.037 4.704 4.740 0.000 0.000 0.242 117 N C -0.572 174.757 175.510 -0.300 0.000 1.141 117 N CA -0.338 52.353 53.050 -0.599 0.000 0.864 117 N CB 0.033 37.708 38.487 -1.355 0.000 1.100 117 N HN 0.505 nan 8.380 nan 0.000 0.510 118 T N -1.200 113.261 114.554 -0.155 0.000 3.185 118 T HA 0.452 4.802 4.350 0.000 0.000 0.287 118 T C -0.296 174.341 174.700 -0.105 0.000 1.051 118 T CA -0.397 61.638 62.100 -0.107 0.000 1.051 118 T CB -0.434 68.401 68.868 -0.055 0.000 1.034 118 T HN 0.089 nan 8.240 nan 0.000 0.685 119 S N 1.285 116.926 115.700 -0.098 0.000 2.556 119 S HA 0.880 5.350 4.470 0.000 0.000 0.271 119 S C -0.878 173.714 174.600 -0.012 0.000 1.135 119 S CA -0.981 57.178 58.200 -0.068 0.000 0.858 119 S CB 1.976 65.150 63.200 -0.043 0.000 1.114 119 S HN 1.152 nan 8.310 nan 0.000 0.468 120 A N 1.406 124.244 122.820 0.030 0.000 2.594 120 A HA 0.816 5.136 4.320 0.000 0.000 0.295 120 A C -1.590 176.030 177.584 0.060 0.000 1.071 120 A CA -0.624 51.431 52.037 0.030 0.000 0.685 120 A CB 0.843 19.836 19.000 -0.011 0.000 1.285 120 A HN 0.717 nan 8.150 nan 0.000 0.405 121 I N 1.756 122.302 120.570 -0.041 0.000 2.336 121 I HA 0.548 4.719 4.170 0.000 0.000 0.292 121 I C 0.892 176.906 176.117 -0.172 0.000 0.991 121 I CA -0.075 61.184 61.300 -0.069 0.000 1.227 121 I CB 1.900 39.866 38.000 -0.055 0.000 1.366 121 I HN 0.775 nan 8.210 nan 0.000 0.466 122 G N 4.577 113.126 108.800 -0.418 0.000 2.667 122 G HA2 0.690 4.650 3.960 0.000 0.000 0.310 122 G HA3 0.690 4.650 3.960 0.000 0.000 0.310 122 G C -1.544 173.005 174.900 -0.586 0.000 1.259 122 G CA -0.555 44.244 45.100 -0.501 0.000 1.019 122 G HN 0.392 nan 8.290 nan 0.000 0.496 123 V N -0.816 118.997 119.914 -0.168 0.000 2.808 123 V HA 0.762 4.882 4.120 0.000 0.000 0.308 123 V C -0.623 175.616 176.094 0.243 0.000 1.099 123 V CA -0.380 61.868 62.300 -0.087 0.000 0.920 123 V CB 2.106 33.659 31.823 -0.449 0.000 1.014 123 V HN 1.007 nan 8.190 nan 0.000 0.425 124 T N 4.878 119.619 114.554 0.311 0.000 2.908 124 T HA 0.801 5.151 4.350 0.000 0.000 0.290 124 T C -1.377 173.481 174.700 0.264 0.000 1.034 124 T CA -0.354 61.907 62.100 0.269 0.000 1.010 124 T CB 1.574 70.559 68.868 0.195 0.000 1.068 124 T HN 0.651 nan 8.240 nan 0.000 0.481 125 V N 4.772 124.801 119.914 0.191 0.000 2.735 125 V HA 0.675 4.795 4.120 0.000 0.000 0.310 125 V C -0.387 175.618 176.094 -0.149 0.000 1.061 125 V CA -0.976 61.306 62.300 -0.029 0.000 0.913 125 V CB 2.133 33.760 31.823 -0.327 0.000 1.005 125 V HN 0.886 nan 8.190 nan 0.000 0.428 126 N N 1.854 120.332 118.700 -0.369 0.000 2.242 126 N HA 0.409 5.149 4.740 0.000 0.000 0.292 126 N C 0.361 175.711 175.510 -0.268 0.000 1.125 126 N CA -0.666 51.992 53.050 -0.654 0.000 0.783 126 N CB 2.786 40.294 38.487 -1.632 0.000 1.558 126 N HN 0.549 nan 8.380 nan 0.000 0.472 127 K N -0.178 120.085 120.400 -0.229 0.000 2.288 127 K HA 0.018 4.338 4.320 0.000 0.000 0.201 127 K C 0.381 177.032 176.600 0.085 0.000 1.048 127 K CA 0.803 57.062 56.287 -0.047 0.000 0.956 127 K CB 0.176 32.632 32.500 -0.074 0.000 0.746 127 K HN 0.531 nan 8.250 nan 0.000 0.461 128 T N -1.389 113.090 114.554 -0.125 0.000 2.786 128 T HA 0.337 4.687 4.350 0.000 0.000 0.316 128 T C -0.434 173.936 174.700 -0.551 0.000 1.503 128 T CA -0.757 61.203 62.100 -0.233 0.000 1.019 128 T CB 1.058 69.884 68.868 -0.070 0.000 1.415 128 T HN -0.052 nan 8.240 nan 0.000 0.496 129 L N 1.522 122.306 121.223 -0.732 0.000 2.616 129 L HA 0.383 4.724 4.340 0.000 0.000 0.229 129 L C 0.851 177.427 176.870 -0.490 0.000 1.110 129 L CA -0.148 54.252 54.840 -0.732 0.000 0.884 129 L CB 0.002 41.164 42.059 -1.495 0.000 1.115 129 L HN 0.485 nan 8.230 nan 0.000 0.481 130 N N 1.816 120.345 118.700 -0.286 0.000 2.399 130 N HA 0.089 4.829 4.740 0.000 0.000 0.259 130 N C -1.821 173.383 175.510 -0.510 0.000 1.160 130 N CA -1.781 51.139 53.050 -0.218 0.000 0.946 130 N CB 1.197 39.631 38.487 -0.089 0.000 1.156 130 N HN -0.135 nan 8.380 nan 0.000 0.489 131 P HA -0.004 nan 4.420 nan 0.000 0.226 131 P C 0.357 177.371 177.300 -0.476 0.000 1.153 131 P CA 0.671 63.070 63.100 -1.168 0.000 0.777 131 P CB 0.230 31.476 31.700 -0.757 0.000 0.794 132 A N -1.023 121.632 122.820 -0.275 0.000 2.178 132 A HA 0.100 4.420 4.320 0.000 0.000 0.211 132 A C 1.379 178.910 177.584 -0.088 0.000 1.157 132 A CA 0.226 52.181 52.037 -0.137 0.000 0.780 132 A CB -0.740 18.201 19.000 -0.098 0.000 0.828 132 A HN 0.212 nan 8.150 nan 0.000 0.476 133 S N 0.233 115.878 115.700 -0.091 0.000 2.565 133 S HA 0.330 4.800 4.470 0.000 0.000 0.276 133 S C -1.332 173.268 174.600 -0.001 0.000 1.326 133 S CA -1.206 56.973 58.200 -0.036 0.000 1.045 133 S CB 0.782 63.965 63.200 -0.028 0.000 0.918 133 S HN 0.149 nan 8.310 nan 0.000 0.505 134 P HA -0.049 nan 4.420 nan 0.000 0.219 134 P C 0.282 177.582 177.300 -0.000 0.000 1.146 134 P CA 1.005 64.106 63.100 0.000 0.000 0.808 134 P CB 0.054 31.750 31.700 -0.007 0.000 0.779 135 D N -2.657 117.740 120.400 -0.005 0.000 2.340 135 D HA -0.051 4.589 4.640 0.000 0.000 0.220 135 D C 0.248 176.514 176.300 -0.056 0.000 1.039 135 D CA 0.077 54.058 54.000 -0.031 0.000 0.866 135 D CB -0.433 40.346 40.800 -0.034 0.000 0.913 135 D HN 0.248 nan 8.370 nan 0.000 0.523 136 Y N 3.015 123.215 120.300 -0.166 0.000 2.531 136 Y HA 0.136 4.687 4.550 0.000 0.000 0.347 136 Y C 0.262 176.024 175.900 -0.231 0.000 1.024 136 Y CA -0.333 57.619 58.100 -0.248 0.000 1.306 136 Y CB -0.036 38.297 38.460 -0.212 0.000 1.149 136 Y HN -0.109 nan 8.280 nan 0.000 0.527 137 R N 3.953 124.063 120.500 -0.650 0.000 2.633 137 R HA 0.280 4.620 4.340 0.000 0.000 0.256 137 R C -2.292 173.630 176.300 -0.630 0.000 1.131 137 R CA -0.939 54.804 56.100 -0.595 0.000 0.994 137 R CB 0.143 30.301 30.300 -0.237 0.000 1.261 137 R HN 0.512 nan 8.270 nan 0.000 0.446 138 W N 2.525 123.543 121.300 -0.469 0.000 2.311 138 W HA 0.307 4.967 4.660 0.000 0.000 0.310 138 W C -0.038 176.299 176.519 -0.303 0.000 1.274 138 W CA -0.146 56.965 57.345 -0.389 0.000 1.215 138 W CB 1.300 30.483 29.460 -0.461 0.000 1.227 138 W HN 0.399 nan 8.180 nan 0.000 0.523 139 E N 2.749 122.957 120.200 0.014 0.000 2.149 139 E HA 0.038 4.388 4.350 0.000 0.000 0.255 139 E C -1.083 175.550 176.600 0.056 0.000 0.888 139 E CA -0.842 55.555 56.400 -0.004 0.000 0.742 139 E CB 1.263 30.942 29.700 -0.034 0.000 1.164 139 E HN 0.291 nan 8.360 nan 0.000 0.422 140 D N 2.483 122.932 120.400 0.082 0.000 2.458 140 D HA -0.019 4.621 4.640 0.000 0.000 0.243 140 D C 0.452 176.877 176.300 0.208 0.000 1.146 140 D CA 0.258 54.400 54.000 0.236 0.000 0.877 140 D CB 0.763 41.805 40.800 0.404 0.000 1.176 140 D HN 0.094 nan 8.370 nan 0.000 0.461 141 K N 2.298 122.824 120.400 0.210 0.000 2.358 141 K HA 0.313 4.633 4.320 0.000 0.000 0.197 141 K C 1.046 177.702 176.600 0.094 0.000 1.025 141 K CA 0.225 56.587 56.287 0.126 0.000 1.104 141 K CB 0.302 32.855 32.500 0.088 0.000 0.855 141 K HN 0.708 nan 8.250 nan 0.000 0.531 142 G N 1.691 110.592 108.800 0.168 0.000 2.568 142 G HA2 -0.259 3.701 3.960 0.000 0.000 0.222 142 G HA3 -0.259 3.701 3.960 0.000 0.000 0.222 142 G C -0.498 174.216 174.900 -0.311 0.000 1.321 142 G CA -0.693 44.357 45.100 -0.084 0.000 0.893 142 G HN 0.123 nan 8.290 nan 0.000 0.569 143 I N 1.393 121.573 120.570 -0.650 0.000 2.416 143 I HA 0.221 4.392 4.170 0.000 0.000 0.288 143 I C 1.723 177.660 176.117 -0.300 0.000 1.051 143 I CA -0.518 60.388 61.300 -0.657 0.000 1.375 143 I CB 1.328 38.840 38.000 -0.813 0.000 1.407 143 I HN 0.385 nan 8.210 nan 0.000 0.516 144 V N 7.042 126.840 119.914 -0.193 0.000 2.331 144 V HA 0.058 4.178 4.120 0.000 0.000 0.242 144 V C 0.435 176.467 176.094 -0.102 0.000 1.034 144 V CA 1.075 63.336 62.300 -0.065 0.000 1.027 144 V CB -0.034 31.825 31.823 0.060 0.000 0.667 144 V HN 0.634 nan 8.190 nan 0.000 0.457 145 I N -0.591 119.891 120.570 -0.145 0.000 2.827 145 I HA 0.509 4.679 4.170 0.000 0.000 0.298 145 I C -0.990 175.060 176.117 -0.111 0.000 1.235 145 I CA -0.488 60.718 61.300 -0.157 0.000 1.021 145 I CB 2.301 40.123 38.000 -0.297 0.000 1.259 145 I HN 0.263 nan 8.210 nan 0.000 0.427 146 E N 4.261 124.453 120.200 -0.013 0.000 2.272 146 E HA 0.644 4.994 4.350 0.000 0.000 0.269 146 E C -1.475 175.176 176.600 0.085 0.000 0.877 146 E CA -0.707 55.692 56.400 -0.003 0.000 0.755 146 E CB 1.567 31.217 29.700 -0.083 0.000 1.192 146 E HN 0.614 nan 8.360 nan 0.000 0.422 147 S N 2.134 117.850 115.700 0.026 0.000 2.499 147 S HA 0.466 4.936 4.470 0.000 0.000 0.279 147 S C -0.309 174.121 174.600 -0.282 0.000 1.219 147 S CA -0.773 57.272 58.200 -0.260 0.000 1.062 147 S CB 1.393 64.450 63.200 -0.238 0.000 0.978 147 S HN 0.276 nan 8.310 nan 0.000 0.489 148 V N 4.753 124.449 119.914 -0.363 0.000 2.384 148 V HA 0.398 4.518 4.120 0.000 0.000 0.287 148 V C -2.362 173.569 176.094 -0.272 0.000 1.020 148 V CA -2.223 59.924 62.300 -0.254 0.000 0.850 148 V CB 1.129 32.831 31.823 -0.200 0.000 0.987 148 V HN 0.744 nan 8.190 nan 0.000 0.436 149 P HA 0.030 nan 4.420 nan 0.000 0.261 149 P C 0.404 177.635 177.300 -0.114 0.000 1.173 149 P CA 0.666 63.676 63.100 -0.149 0.000 0.760 149 P CB 0.265 31.920 31.700 -0.075 0.000 0.783 150 Q N 0.409 120.152 119.800 -0.094 0.000 2.404 150 Q HA -0.260 4.080 4.340 0.000 0.000 0.151 150 Q C 1.363 177.303 176.000 -0.101 0.000 0.589 150 Q CA 1.573 57.339 55.803 -0.063 0.000 1.298 150 Q CB -1.501 27.215 28.738 -0.036 0.000 1.175 150 Q HN 0.550 nan 8.270 nan 0.000 1.025 151 R N 0.649 121.050 120.500 -0.164 0.000 2.074 151 R HA 0.014 4.354 4.340 0.000 0.000 0.218 151 R C -0.299 175.830 176.300 -0.286 0.000 1.137 151 R CA 0.941 56.925 56.100 -0.193 0.000 0.998 151 R CB 0.474 30.652 30.300 -0.203 0.000 0.895 151 R HN 0.077 nan 8.270 nan 0.000 0.442 152 D N 1.120 121.237 120.400 -0.472 0.000 2.217 152 D HA 0.129 4.769 4.640 0.000 0.000 0.243 152 D C -0.839 175.076 176.300 -0.642 0.000 1.054 152 D CA -0.367 53.126 54.000 -0.846 0.000 0.838 152 D CB 2.225 41.993 40.800 -1.720 0.000 1.162 152 D HN 0.027 nan 8.370 nan 0.000 0.472 153 L N 4.397 125.381 121.223 -0.398 0.000 2.990 153 L HA 0.244 4.585 4.340 0.000 0.000 0.231 153 L C -0.954 176.060 176.870 0.241 0.000 1.341 153 L CA -0.322 54.528 54.840 0.017 0.000 1.208 153 L CB -0.639 41.507 42.059 0.145 0.000 1.571 153 L HN 0.353 nan 8.230 nan 0.000 0.453 154 W N -1.052 120.313 121.300 0.107 0.000 3.059 154 W HA 0.396 5.056 4.660 0.000 0.000 0.329 154 W C -1.305 175.210 176.519 -0.006 0.000 1.246 154 W CA -0.988 56.458 57.345 0.169 0.000 1.190 154 W CB 0.964 30.555 29.460 0.218 0.000 1.423 154 W HN -0.076 nan 8.180 nan 0.000 0.571 155 N N 0.844 119.851 118.700 0.511 0.000 2.442 155 N HA 0.474 5.214 4.740 0.000 0.000 0.274 155 N C -0.660 175.221 175.510 0.618 0.000 1.002 155 N CA -0.308 52.911 53.050 0.282 0.000 0.910 155 N CB 1.856 40.447 38.487 0.174 0.000 1.244 155 N HN 0.596 nan 8.380 nan 0.000 0.492 156 A N 4.884 127.992 122.820 0.480 0.000 3.048 156 A HA 0.343 4.663 4.320 0.000 0.000 0.264 156 A C 0.312 178.037 177.584 0.236 0.000 1.796 156 A CA -0.256 51.969 52.037 0.314 0.000 1.445 156 A CB -1.397 17.691 19.000 0.146 0.000 1.074 156 A HN 0.681 nan 8.150 nan 0.000 0.621 157 I N -4.281 116.537 120.570 0.414 0.000 3.042 157 I HA 0.802 4.972 4.170 0.000 0.000 0.310 157 I C 0.272 176.679 176.117 0.483 0.000 1.117 157 I CA -0.852 60.691 61.300 0.404 0.000 1.003 157 I CB 2.032 40.323 38.000 0.485 0.000 1.228 157 I HN 0.914 nan 8.210 nan 0.000 0.443 158 A N 1.879 124.979 122.820 0.466 0.000 2.632 158 A HA -0.052 4.269 4.320 0.000 0.000 0.294 158 A C -2.558 175.254 177.584 0.381 0.000 1.447 158 A CA -0.066 52.261 52.037 0.483 0.000 0.728 158 A CB -2.408 16.904 19.000 0.519 0.000 1.102 158 A HN 0.678 nan 8.150 nan 0.000 0.422 159 P HA 0.501 nan 4.420 nan 0.000 0.271 159 P C -0.153 177.220 177.300 0.121 0.000 1.218 159 P CA 0.683 63.880 63.100 0.163 0.000 0.780 159 P CB 1.461 33.206 31.700 0.074 0.000 0.901 160 A N 3.642 126.439 122.820 -0.038 0.000 2.427 160 A HA 0.605 4.925 4.320 0.000 0.000 0.298 160 A C -0.685 176.693 177.584 -0.343 0.000 1.036 160 A CA -0.662 51.288 52.037 -0.144 0.000 0.701 160 A CB 0.984 19.865 19.000 -0.198 0.000 1.250 160 A HN 0.316 nan 8.150 nan 0.000 0.412 161 I N 2.388 122.720 120.570 -0.395 0.000 2.385 161 I HA 0.558 4.728 4.170 0.000 0.000 0.294 161 I C -0.461 175.403 176.117 -0.422 0.000 0.988 161 I CA -0.621 60.339 61.300 -0.568 0.000 1.265 161 I CB 1.112 38.564 38.000 -0.913 0.000 1.388 161 I HN 0.611 nan 8.210 nan 0.000 0.480 162 I N 4.944 125.314 120.570 -0.332 0.000 2.607 162 I HA 0.662 4.832 4.170 0.000 0.000 0.290 162 I C -0.593 175.538 176.117 0.024 0.000 1.129 162 I CA -0.319 60.915 61.300 -0.110 0.000 1.042 162 I CB 1.806 39.743 38.000 -0.106 0.000 1.242 162 I HN 0.646 nan 8.210 nan 0.000 0.421 163 A N 5.348 128.256 122.820 0.147 0.000 2.301 163 A HA 0.670 4.990 4.320 0.000 0.000 0.312 163 A C -0.646 177.083 177.584 0.241 0.000 1.182 163 A CA -0.460 51.700 52.037 0.206 0.000 0.826 163 A CB 0.289 19.433 19.000 0.239 0.000 1.134 163 A HN 0.782 nan 8.150 nan 0.000 0.501 164 D N 0.597 121.151 120.400 0.257 0.000 2.478 164 D HA 0.127 4.768 4.640 0.000 0.000 0.269 164 D C 0.508 176.873 176.300 0.109 0.000 1.232 164 D CA -0.063 54.065 54.000 0.213 0.000 1.059 164 D CB 0.331 41.221 40.800 0.149 0.000 1.104 164 D HN 0.518 nan 8.370 nan 0.000 0.566 165 D N -1.677 118.695 120.400 -0.047 0.000 2.363 165 D HA -0.153 4.487 4.640 0.000 0.000 0.226 165 D C 0.472 176.616 176.300 -0.261 0.000 1.020 165 D CA 0.495 54.385 54.000 -0.184 0.000 0.892 165 D CB -0.311 40.340 40.800 -0.248 0.000 0.900 165 D HN 0.429 nan 8.370 nan 0.000 0.531 166 H N -0.231 118.899 119.070 0.100 0.000 2.652 166 H HA 0.280 4.836 4.556 0.000 0.000 0.274 166 H C 1.619 176.988 175.328 0.069 0.000 1.021 166 H CA 0.537 56.629 56.048 0.074 0.000 1.187 166 H CB 0.969 30.776 29.762 0.075 0.000 1.505 166 H HN 0.371 nan 8.280 nan 0.000 0.530 167 G N 1.510 110.403 108.800 0.156 0.000 2.162 167 G HA2 -0.286 3.674 3.960 0.000 0.000 0.260 167 G HA3 -0.286 3.674 3.960 0.000 0.000 0.260 167 G C 0.131 175.092 174.900 0.103 0.000 0.976 167 G CA -0.051 45.125 45.100 0.127 0.000 0.655 167 G HN 0.424 nan 8.290 nan 0.000 0.533 168 Q N -0.182 119.689 119.800 0.117 0.000 2.288 168 Q HA 0.553 4.894 4.340 0.000 0.000 0.254 168 Q C 0.034 175.987 176.000 -0.080 0.000 0.932 168 Q CA -0.422 55.363 55.803 -0.031 0.000 0.902 168 Q CB 2.213 30.941 28.738 -0.017 0.000 1.203 168 Q HN 0.205 nan 8.270 nan 0.000 0.415 169 V N 2.536 122.272 119.914 -0.297 0.000 2.483 169 V HA 0.456 4.576 4.120 0.000 0.000 0.295 169 V C -0.898 174.875 176.094 -0.534 0.000 1.035 169 V CA -0.795 61.328 62.300 -0.295 0.000 0.896 169 V CB 0.639 32.263 31.823 -0.333 0.000 0.986 169 V HN 0.681 nan 8.190 nan 0.000 0.447 170 W N 3.375 124.447 121.300 -0.380 0.000 2.864 170 W HA 0.756 5.417 4.660 0.001 0.000 0.343 170 W C -0.158 175.989 176.519 -0.620 0.000 1.109 170 W CA -0.720 56.343 57.345 -0.469 0.000 1.192 170 W CB 1.842 31.081 29.460 -0.368 0.000 1.426 170 W HN 0.413 nan 8.180 nan 0.000 0.529 171 M N 2.946 122.179 119.600 -0.612 0.000 2.294 171 M HA 0.522 5.003 4.480 0.000 0.000 0.335 171 M C -0.270 175.750 176.300 -0.467 0.000 1.079 171 M CA -0.331 54.571 55.300 -0.663 0.000 0.982 171 M CB 1.194 33.236 32.600 -0.930 0.000 1.651 171 M HN 0.469 nan 8.290 nan 0.000 0.437 172 S N 4.519 120.060 115.700 -0.265 0.000 2.608 172 S HA 0.901 5.371 4.470 0.000 0.000 0.291 172 S C -0.743 173.893 174.600 0.060 0.000 1.146 172 S CA -0.579 57.533 58.200 -0.146 0.000 1.043 172 S CB 1.390 64.471 63.200 -0.200 0.000 1.037 172 S HN 0.755 nan 8.310 nan 0.000 0.520 173 F N -1.759 118.150 119.950 -0.068 0.000 2.817 173 F HA 0.902 5.429 4.527 0.001 0.000 0.317 173 F C -0.342 175.521 175.800 0.106 0.000 1.168 173 F CA -0.058 57.967 58.000 0.041 0.000 0.911 173 F CB 0.935 39.978 39.000 0.072 0.000 1.337 173 F HN 1.259 nan 8.300 nan 0.000 0.464 174 G N 0.275 109.213 108.800 0.231 0.000 2.326 174 G HA2 0.534 4.494 3.960 0.000 0.000 0.413 174 G HA3 0.534 4.494 3.960 0.000 0.000 0.413 174 G C -1.684 173.425 174.900 0.349 0.000 1.444 174 G CA -0.334 44.891 45.100 0.208 0.000 1.002 174 G HN 1.865 nan 8.290 nan 0.000 0.649 175 S N 0.008 115.984 115.700 0.459 0.000 2.584 175 S HA 0.674 5.145 4.470 0.000 0.000 0.282 175 S C 0.060 175.151 174.600 0.818 0.000 1.138 175 S CA 0.414 58.976 58.200 0.602 0.000 0.987 175 S CB -0.153 63.439 63.200 0.654 0.000 1.137 175 S HN 2.039 nan 8.310 nan 0.000 0.457 176 F N 2.555 122.723 119.950 0.364 0.000 2.120 176 F HA -0.291 4.236 4.527 0.000 0.000 0.303 176 F C 1.506 177.563 175.800 0.428 0.000 0.129 176 F CA 1.777 59.952 58.000 0.292 0.000 0.873 176 F CB -1.204 37.911 39.000 0.191 0.000 3.943 176 F HN 0.859 nan 8.300 nan 0.000 0.241 177 W N -1.527 119.984 121.300 0.350 0.000 2.047 177 W HA -0.307 4.354 4.660 0.001 0.000 0.283 177 W C 1.655 178.277 176.519 0.171 0.000 1.201 177 W CA 1.629 59.111 57.345 0.229 0.000 1.140 177 W CB -1.738 27.862 29.460 0.234 0.000 0.885 177 W HN 0.964 nan 8.180 nan 0.000 0.538 178 G N 1.409 110.473 108.800 0.440 0.000 3.371 178 G HA2 0.460 4.421 3.960 0.000 0.000 0.248 178 G HA3 0.460 4.421 3.960 0.000 0.000 0.248 178 G C 0.485 175.521 174.900 0.226 0.000 1.161 178 G CA 1.178 46.447 45.100 0.281 0.000 0.796 178 G HN 1.425 nan 8.290 nan 0.000 0.539 179 G N -0.233 108.710 108.800 0.237 0.000 2.451 179 G HA2 -0.152 3.808 3.960 0.000 0.000 0.208 179 G HA3 -0.152 3.808 3.960 0.000 0.000 0.208 179 G C -0.445 174.501 174.900 0.078 0.000 1.248 179 G CA -0.536 44.648 45.100 0.140 0.000 0.989 179 G HN 0.580 nan 8.290 nan 0.000 0.559 180 L N 0.692 121.909 121.223 -0.009 0.000 2.309 180 L HA 0.695 5.035 4.340 0.000 0.000 0.282 180 L C 0.187 176.933 176.870 -0.206 0.000 1.036 180 L CA -0.951 53.807 54.840 -0.137 0.000 0.806 180 L CB 1.632 43.635 42.059 -0.092 0.000 1.220 180 L HN 0.424 nan 8.230 nan 0.000 0.429 181 K N 2.908 123.040 120.400 -0.446 0.000 2.395 181 K HA 0.705 5.025 4.320 0.000 0.000 0.247 181 K C -1.371 175.055 176.600 -0.289 0.000 0.973 181 K CA -0.898 55.181 56.287 -0.345 0.000 0.828 181 K CB 3.119 35.357 32.500 -0.436 0.000 1.272 181 K HN 0.331 nan 8.250 nan 0.000 0.439 182 L N 2.254 123.403 121.223 -0.124 0.000 2.410 182 L HA 0.611 4.952 4.340 0.000 0.000 0.270 182 L C -1.481 175.333 176.870 -0.093 0.000 0.983 182 L CA -0.564 54.200 54.840 -0.127 0.000 0.822 182 L CB 1.140 43.126 42.059 -0.121 0.000 1.285 182 L HN 0.610 nan 8.230 nan 0.000 0.409 183 F N 1.765 121.544 119.950 -0.284 0.000 2.613 183 F HA 0.648 5.175 4.527 0.000 0.000 0.314 183 F C -0.813 174.896 175.800 -0.153 0.000 1.075 183 F CA -1.255 56.480 58.000 -0.440 0.000 0.945 183 F CB 1.203 39.333 39.000 -1.450 0.000 1.310 183 F HN 0.446 nan 8.300 nan 0.000 0.467 184 K N 2.532 122.817 120.400 -0.193 0.000 2.322 184 K HA 0.498 4.819 4.320 0.000 0.000 0.283 184 K C -1.016 175.363 176.600 -0.369 0.000 1.042 184 K CA -0.361 55.496 56.287 -0.716 0.000 0.958 184 K CB 0.658 32.597 32.500 -0.934 0.000 0.984 184 K HN 0.803 nan 8.250 nan 0.000 0.473 185 L N 3.990 124.930 121.223 -0.472 0.000 2.399 185 L HA 0.182 4.522 4.340 0.000 0.000 0.266 185 L C 0.688 177.429 176.870 -0.216 0.000 1.114 185 L CA -0.883 53.797 54.840 -0.266 0.000 0.804 185 L CB 0.763 42.629 42.059 -0.323 0.000 1.146 185 L HN 0.863 nan 8.230 nan 0.000 0.451 186 N N 0.171 118.807 118.700 -0.107 0.000 2.294 186 N HA -0.036 4.704 4.740 0.000 0.000 0.248 186 N C 0.219 175.674 175.510 -0.092 0.000 1.300 186 N CA -0.331 52.669 53.050 -0.084 0.000 0.925 186 N CB 0.300 38.768 38.487 -0.032 0.000 1.188 186 N HN 0.438 nan 8.380 nan 0.000 0.512 187 D N -0.863 119.506 120.400 -0.053 0.000 2.178 187 D HA -0.107 4.533 4.640 0.000 0.000 0.201 187 D C 0.439 176.745 176.300 0.009 0.000 0.980 187 D CA 1.148 55.134 54.000 -0.024 0.000 0.842 187 D CB -0.177 40.626 40.800 0.005 0.000 0.948 187 D HN 0.543 nan 8.370 nan 0.000 0.472 188 D N -0.180 120.235 120.400 0.026 0.000 2.347 188 D HA 0.031 4.671 4.640 0.000 0.000 0.213 188 D C 1.227 177.577 176.300 0.083 0.000 0.985 188 D CA 0.036 54.089 54.000 0.090 0.000 0.879 188 D CB 0.355 41.215 40.800 0.100 0.000 0.919 188 D HN 0.196 nan 8.370 nan 0.000 0.526 189 L N 0.113 121.314 121.223 -0.037 0.000 4.291 189 L HA -0.245 4.096 4.340 0.000 0.000 0.413 189 L C 1.192 178.135 176.870 0.122 0.000 1.162 189 L CA 0.927 55.726 54.840 -0.070 0.000 0.961 189 L CB -2.542 39.314 42.059 -0.339 0.000 2.095 189 L HN 0.173 nan 8.230 nan 0.000 0.838 190 T N -4.823 109.799 114.554 0.114 0.000 2.985 190 T HA 0.300 4.650 4.350 0.000 0.000 0.254 190 T C 0.796 175.544 174.700 0.079 0.000 1.021 190 T CA -0.279 61.895 62.100 0.124 0.000 0.957 190 T CB 0.691 69.618 68.868 0.099 0.000 1.047 190 T HN 0.234 nan 8.240 nan 0.000 0.511 191 R N 0.867 121.405 120.500 0.063 0.000 2.764 191 R HA 0.494 4.834 4.340 0.000 0.000 0.270 191 R C -3.414 172.934 176.300 0.080 0.000 1.014 191 R CA -2.439 53.688 56.100 0.045 0.000 0.904 191 R CB 0.388 30.692 30.300 0.006 0.000 1.236 191 R HN -0.018 nan 8.270 nan 0.000 0.466 192 P HA 0.031 nan 4.420 nan 0.000 0.265 192 P C -0.423 176.898 177.300 0.036 0.000 1.193 192 P CA 0.126 63.283 63.100 0.094 0.000 0.765 192 P CB 0.341 32.001 31.700 -0.067 0.000 0.823 193 A N 3.345 126.170 122.820 0.008 0.000 2.466 193 A HA 0.182 4.502 4.320 0.000 0.000 0.238 193 A C 0.353 177.937 177.584 -0.001 0.000 1.074 193 A CA 0.306 52.322 52.037 -0.034 0.000 0.774 193 A CB -0.128 18.808 19.000 -0.107 0.000 1.015 193 A HN 0.450 nan 8.150 nan 0.000 0.498 194 E N 1.253 121.449 120.200 -0.007 0.000 2.210 194 E HA 0.500 4.850 4.350 0.000 0.000 0.266 194 E C -2.336 174.264 176.600 -0.000 0.000 0.883 194 E CA -1.517 54.887 56.400 0.007 0.000 0.761 194 E CB 1.157 30.860 29.700 0.004 0.000 1.156 194 E HN 0.563 nan 8.360 nan 0.000 0.412 195 P HA 0.137 nan 4.420 nan 0.000 0.272 195 P C -0.429 176.901 177.300 0.050 0.000 1.223 195 P CA -0.266 62.850 63.100 0.026 0.000 0.784 195 P CB 0.618 32.332 31.700 0.023 0.000 0.923 196 Q N 0.795 120.649 119.800 0.090 0.000 2.352 196 Q HA 0.163 4.503 4.340 0.000 0.000 0.260 196 Q C -0.076 176.056 176.000 0.219 0.000 0.976 196 Q CA 0.216 56.127 55.803 0.180 0.000 0.881 196 Q CB 0.844 29.751 28.738 0.281 0.000 1.235 196 Q HN 0.448 nan 8.270 nan 0.000 0.419 197 E N 2.423 122.762 120.200 0.232 0.000 2.220 197 E HA 0.265 4.615 4.350 0.000 0.000 0.256 197 E C -1.707 175.033 176.600 0.234 0.000 0.881 197 E CA -0.443 56.089 56.400 0.221 0.000 0.766 197 E CB 0.833 30.644 29.700 0.184 0.000 1.187 197 E HN 0.403 nan 8.360 nan 0.000 0.419 198 W N 2.409 123.658 121.300 -0.085 0.000 2.781 198 W HA 0.458 5.118 4.660 0.000 0.000 0.345 198 W C -0.205 176.023 176.519 -0.485 0.000 1.085 198 W CA -0.396 56.898 57.345 -0.085 0.000 1.198 198 W CB 1.422 30.853 29.460 -0.049 0.000 1.423 198 W HN 0.421 nan 8.180 nan 0.000 0.532 199 H N 0.572 119.799 119.070 0.262 0.000 2.865 199 H HA 0.316 4.872 4.556 0.000 0.000 0.362 199 H C -0.853 174.529 175.328 0.091 0.000 1.114 199 H CA -0.856 55.267 56.048 0.125 0.000 1.208 199 H CB 2.053 31.816 29.762 0.003 0.000 1.727 199 H HN 0.130 nan 8.280 nan 0.000 0.534 200 S N 2.658 118.467 115.700 0.182 0.000 2.528 200 S HA 0.157 4.627 4.470 0.000 0.000 0.277 200 S C 1.791 176.448 174.600 0.096 0.000 1.297 200 S CA -0.525 57.741 58.200 0.111 0.000 1.052 200 S CB 0.325 63.586 63.200 0.102 0.000 0.917 200 S HN 0.638 nan 8.310 nan 0.000 0.492 201 I N -0.707 119.890 120.570 0.045 0.000 4.312 201 I HA 0.662 4.833 4.170 0.000 0.000 0.324 201 I C 0.372 176.511 176.117 0.037 0.000 1.298 201 I CA -0.360 60.975 61.300 0.058 0.000 1.231 201 I CB 0.283 38.264 38.000 -0.031 0.000 1.152 201 I HN 0.522 nan 8.210 nan 0.000 0.421 202 A N 1.253 124.084 122.820 0.018 0.000 2.566 202 A HA 0.799 5.120 4.320 0.000 0.000 0.297 202 A C -1.280 176.340 177.584 0.059 0.000 1.059 202 A CA -0.609 51.458 52.037 0.049 0.000 0.691 202 A CB 1.538 20.560 19.000 0.037 0.000 1.282 202 A HN 0.219 nan 8.150 nan 0.000 0.401 203 K N 1.061 121.504 120.400 0.072 0.000 2.532 203 K HA 0.769 5.089 4.320 0.000 0.000 0.265 203 K C -1.430 175.172 176.600 0.005 0.000 0.948 203 K CA -0.594 55.720 56.287 0.045 0.000 0.842 203 K CB 2.468 34.998 32.500 0.051 0.000 1.392 203 K HN 0.564 nan 8.250 nan 0.000 0.436 204 L N 0.623 121.811 121.223 -0.059 0.000 2.279 204 L HA 0.445 4.785 4.340 0.000 0.000 0.262 204 L C -0.195 176.620 176.870 -0.092 0.000 1.019 204 L CA -1.141 53.617 54.840 -0.136 0.000 0.823 204 L CB 1.743 43.631 42.059 -0.285 0.000 1.358 204 L HN 0.605 nan 8.230 nan 0.000 0.432 205 E N 1.732 121.869 120.200 -0.103 0.000 2.414 205 E HA 0.225 4.575 4.350 0.000 0.000 0.263 205 E C -0.784 175.785 176.600 -0.052 0.000 1.000 205 E CA 0.398 56.761 56.400 -0.063 0.000 0.914 205 E CB 0.578 30.238 29.700 -0.065 0.000 0.948 205 E HN 0.414 nan 8.360 nan 0.000 0.444 206 R N 2.976 123.462 120.500 -0.023 0.000 2.563 206 R HA 0.214 4.554 4.340 0.000 0.000 0.262 206 R C -1.504 174.797 176.300 0.003 0.000 1.128 206 R CA -0.454 55.638 56.100 -0.013 0.000 0.969 206 R CB 1.321 31.622 30.300 0.001 0.000 1.251 206 R HN 0.596 nan 8.270 nan 0.000 0.442 207 S N 2.144 117.844 115.700 -0.001 0.000 2.545 207 S HA 0.119 4.590 4.470 0.000 0.000 0.275 207 S C 1.500 176.110 174.600 0.017 0.000 1.299 207 S CA -0.301 57.904 58.200 0.007 0.000 1.048 207 S CB 1.259 64.460 63.200 0.001 0.000 0.938 207 S HN 0.509 nan 8.310 nan 0.000 0.496 208 V N 4.945 124.874 119.914 0.025 0.000 3.078 208 V HA -0.013 4.108 4.120 0.000 0.000 0.265 208 V C 1.620 177.729 176.094 0.025 0.000 1.122 208 V CA 1.355 63.674 62.300 0.033 0.000 1.141 208 V CB -1.048 30.796 31.823 0.034 0.000 0.735 208 V HN 0.855 nan 8.190 nan 0.000 0.498 209 L N -0.532 120.701 121.223 0.016 0.000 2.465 209 L HA 0.155 4.495 4.340 0.000 0.000 0.224 209 L C 1.607 178.484 176.870 0.011 0.000 1.145 209 L CA 0.551 55.399 54.840 0.013 0.000 0.834 209 L CB -0.308 41.756 42.059 0.008 0.000 0.944 209 L HN 0.400 nan 8.230 nan 0.000 0.451 210 M N 1.038 120.644 119.600 0.010 0.000 2.248 210 M HA -0.013 4.468 4.480 0.000 0.000 0.337 210 M C 0.126 176.437 176.300 0.018 0.000 1.121 210 M CA -0.137 55.165 55.300 0.004 0.000 1.155 210 M CB 0.615 33.207 32.600 -0.014 0.000 1.514 210 M HN -0.075 nan 8.290 nan 0.000 0.452 211 D N 2.926 123.337 120.400 0.017 0.000 2.520 211 D HA -0.088 4.552 4.640 0.000 0.000 0.243 211 D C 0.405 176.747 176.300 0.070 0.000 1.160 211 D CA 0.469 54.492 54.000 0.037 0.000 0.877 211 D CB 0.491 41.310 40.800 0.032 0.000 1.150 211 D HN 0.543 nan 8.370 nan 0.000 0.494 212 D N 1.952 122.411 120.400 0.097 0.000 2.309 212 D HA -0.158 4.482 4.640 0.000 0.000 0.212 212 D C 1.520 178.010 176.300 0.315 0.000 0.968 212 D CA 1.005 55.108 54.000 0.171 0.000 0.882 212 D CB 0.173 41.039 40.800 0.110 0.000 0.918 212 D HN 0.498 nan 8.370 nan 0.000 0.503 213 S N -0.508 115.336 115.700 0.240 0.000 2.528 213 S HA -0.026 4.445 4.470 0.000 0.000 0.219 213 S C 0.931 175.752 174.600 0.369 0.000 0.985 213 S CA -0.104 58.281 58.200 0.308 0.000 0.914 213 S CB 0.359 63.658 63.200 0.166 0.000 0.776 213 S HN -0.052 nan 8.310 nan 0.000 0.526 214 Q N 0.765 120.653 119.800 0.148 0.000 2.256 214 Q HA 0.577 4.917 4.340 0.000 0.000 0.254 214 Q C 1.103 176.744 176.000 -0.599 0.000 0.916 214 Q CA 0.287 56.039 55.803 -0.086 0.000 0.932 214 Q CB 1.541 30.234 28.738 -0.074 0.000 1.207 214 Q HN 0.354 nan 8.270 nan 0.000 0.426 215 A N 2.651 124.937 122.820 -0.889 0.000 1.940 215 A HA 0.127 4.447 4.320 0.000 0.000 0.219 215 A C 1.008 178.209 177.584 -0.640 0.000 1.176 215 A CA 1.678 52.822 52.037 -1.489 0.000 0.631 215 A CB -0.684 17.780 19.000 -0.894 0.000 0.814 215 A HN 1.025 nan 8.150 nan 0.000 0.446 216 G N -1.914 106.711 108.800 -0.293 0.000 2.660 216 G HA2 -0.040 3.920 3.960 0.000 0.000 0.215 216 G HA3 -0.040 3.920 3.960 0.000 0.000 0.215 216 G C 0.547 175.475 174.900 0.045 0.000 1.345 216 G CA 0.584 45.614 45.100 -0.117 0.000 0.877 216 G HN 1.538 nan 8.290 nan 0.000 0.549 217 S N -0.838 114.857 115.700 -0.007 0.000 2.557 217 S HA 0.586 5.057 4.470 0.000 0.000 0.223 217 S C 1.157 175.684 174.600 -0.122 0.000 0.969 217 S CA 1.260 59.453 58.200 -0.011 0.000 0.927 217 S CB 0.729 63.907 63.200 -0.036 0.000 0.806 217 S HN 2.229 nan 8.310 nan 0.000 0.489 218 A N 2.068 124.781 122.820 -0.178 0.000 2.805 218 A HA 0.339 4.659 4.320 0.000 0.000 0.301 218 A C 0.305 177.450 177.584 -0.733 0.000 1.557 218 A CA -0.511 51.332 52.037 -0.323 0.000 1.254 218 A CB -0.400 18.487 19.000 -0.188 0.000 1.114 218 A HN 0.576 nan 8.150 nan 0.000 0.553 219 Q N 1.622 120.996 119.800 -0.711 0.000 2.844 219 Q HA 0.449 4.789 4.340 0.000 0.000 0.235 219 Q C -0.648 175.018 176.000 -0.556 0.000 1.336 219 Q CA 0.350 55.609 55.803 -0.906 0.000 1.026 219 Q CB 0.228 28.785 28.738 -0.302 0.000 1.513 219 Q HN 0.792 nan 8.270 nan 0.000 0.577 220 I N 1.105 121.344 120.570 -0.552 0.000 2.656 220 I HA 0.379 4.549 4.170 0.000 0.000 0.292 220 I C -1.298 174.845 176.117 0.044 0.000 1.144 220 I CA -0.390 60.853 61.300 -0.096 0.000 1.038 220 I CB 1.664 39.648 38.000 -0.026 0.000 1.244 220 I HN 0.506 nan 8.210 nan 0.000 0.420 221 E N 5.946 126.243 120.200 0.162 0.000 2.439 221 E HA 0.632 4.982 4.350 0.000 0.000 0.279 221 E C -0.677 175.977 176.600 0.090 0.000 1.077 221 E CA -0.624 55.912 56.400 0.227 0.000 0.849 221 E CB 1.552 31.512 29.700 0.433 0.000 1.408 221 E HN 1.301 nan 8.360 nan 0.000 0.457 222 A N 0.122 122.979 122.820 0.062 0.000 2.734 222 A HA -0.079 4.241 4.320 0.000 0.000 0.294 222 A C -2.265 175.272 177.584 -0.079 0.000 1.455 222 A CA 0.384 52.321 52.037 -0.168 0.000 0.730 222 A CB -1.954 16.597 19.000 -0.747 0.000 1.077 222 A HN 0.501 nan 8.150 nan 0.000 0.448 223 P HA 0.513 nan 4.420 nan 0.000 0.268 223 P C -0.466 176.897 177.300 0.104 0.000 1.205 223 P CA 0.321 63.422 63.100 0.001 0.000 0.771 223 P CB 0.561 32.218 31.700 -0.071 0.000 0.858 224 F N 2.831 122.778 119.950 -0.004 0.000 2.574 224 F HA 0.512 5.039 4.527 0.000 0.000 0.313 224 F C -0.981 174.896 175.800 0.129 0.000 1.130 224 F CA -0.920 57.106 58.000 0.044 0.000 0.936 224 F CB 1.357 40.364 39.000 0.011 0.000 1.219 224 F HN 0.111 nan 8.300 nan 0.000 0.445 225 I N 6.742 127.108 120.570 -0.341 0.000 2.378 225 I HA 0.432 4.603 4.170 0.000 0.000 0.291 225 I C -1.419 174.715 176.117 0.028 0.000 0.992 225 I CA -0.999 60.263 61.300 -0.064 0.000 1.154 225 I CB 1.866 39.792 38.000 -0.123 0.000 1.315 225 I HN 0.421 nan 8.210 nan 0.000 0.448 226 L N 6.844 128.280 121.223 0.355 0.000 2.362 226 L HA 0.549 4.889 4.340 0.000 0.000 0.275 226 L C -0.290 176.748 176.870 0.281 0.000 0.998 226 L CA -0.444 54.613 54.840 0.361 0.000 0.820 226 L CB 1.575 43.954 42.059 0.532 0.000 1.270 226 L HN 0.561 nan 8.230 nan 0.000 0.415 227 R N 3.881 124.441 120.500 0.100 0.000 2.308 227 R HA 0.658 4.998 4.340 0.000 0.000 0.305 227 R C -1.222 175.016 176.300 -0.103 0.000 1.053 227 R CA -0.272 55.736 56.100 -0.153 0.000 0.957 227 R CB 0.752 30.891 30.300 -0.269 0.000 1.022 227 R HN 0.589 nan 8.270 nan 0.000 0.461 228 K N 3.357 123.668 120.400 -0.148 0.000 2.575 228 K HA 0.416 4.736 4.320 0.000 0.000 0.255 228 K C -0.138 176.323 176.600 -0.232 0.000 0.953 228 K CA 0.306 56.430 56.287 -0.272 0.000 0.840 228 K CB 1.314 33.445 32.500 -0.616 0.000 1.303 228 K HN 0.726 nan 8.250 nan 0.000 0.438 229 G N 3.377 112.018 108.800 -0.266 0.000 2.622 229 G HA2 -0.352 3.608 3.960 0.000 0.000 0.307 229 G HA3 -0.352 3.608 3.960 0.000 0.000 0.307 229 G C 0.257 175.017 174.900 -0.234 0.000 1.226 229 G CA 0.644 45.617 45.100 -0.212 0.000 0.997 229 G HN 0.679 nan 8.290 nan 0.000 0.551 230 D N 0.223 120.467 120.400 -0.261 0.000 2.349 230 D HA 0.287 4.927 4.640 0.000 0.000 0.224 230 D C 0.336 176.267 176.300 -0.616 0.000 1.029 230 D CA 0.831 54.553 54.000 -0.463 0.000 0.879 230 D CB 0.111 40.529 40.800 -0.637 0.000 0.906 230 D HN 0.332 nan 8.370 nan 0.000 0.528 231 Y N -1.045 119.036 120.300 -0.364 0.000 2.570 231 Y HA 0.371 4.921 4.550 0.000 0.000 0.345 231 Y C -0.559 174.993 175.900 -0.581 0.000 1.014 231 Y CA -1.197 56.606 58.100 -0.494 0.000 1.063 231 Y CB 1.122 39.104 38.460 -0.796 0.000 1.272 231 Y HN -0.251 nan 8.280 nan 0.000 0.477 232 Y N 0.871 121.051 120.300 -0.200 0.000 2.330 232 Y HA 0.413 4.964 4.550 0.000 0.000 0.336 232 Y C -1.076 174.724 175.900 -0.166 0.000 1.036 232 Y CA -0.863 57.189 58.100 -0.080 0.000 1.125 232 Y CB 0.734 39.188 38.460 -0.011 0.000 1.194 232 Y HN 0.406 nan 8.280 nan 0.000 0.469 233 Y N 3.610 124.016 120.300 0.178 0.000 2.331 233 Y HA 0.401 4.951 4.550 0.000 0.000 0.338 233 Y C -0.612 175.179 175.900 -0.182 0.000 0.976 233 Y CA -0.964 57.112 58.100 -0.041 0.000 1.137 233 Y CB 1.336 39.705 38.460 -0.150 0.000 1.172 233 Y HN 0.435 nan 8.280 nan 0.000 0.478 234 L N 5.456 126.536 121.223 -0.239 0.000 2.255 234 L HA 0.552 4.892 4.340 0.000 0.000 0.289 234 L C -1.512 175.120 176.870 -0.395 0.000 1.046 234 L CA -0.459 54.122 54.840 -0.432 0.000 0.816 234 L CB -0.396 41.102 42.059 -0.935 0.000 1.197 234 L HN 0.334 nan 8.230 nan 0.000 0.427 235 F N 4.448 124.375 119.950 -0.040 0.000 2.385 235 F HA 0.769 5.296 4.527 0.000 0.000 0.336 235 F C 0.686 176.407 175.800 -0.131 0.000 1.100 235 F CA -0.005 57.952 58.000 -0.073 0.000 1.116 235 F CB 1.419 40.399 39.000 -0.033 0.000 1.166 235 F HN 0.665 nan 8.300 nan 0.000 0.511 236 A N 1.089 123.883 122.820 -0.043 0.000 2.556 236 A HA 0.757 5.077 4.320 0.000 0.000 0.294 236 A C -1.148 176.303 177.584 -0.223 0.000 1.091 236 A CA -0.775 51.195 52.037 -0.113 0.000 0.704 236 A CB 1.276 20.216 19.000 -0.100 0.000 1.300 236 A HN 0.545 nan 8.150 nan 0.000 0.406 237 S N 0.736 116.314 115.700 -0.203 0.000 2.442 237 S HA 0.540 5.010 4.470 0.000 0.000 0.297 237 S C -1.238 173.298 174.600 -0.107 0.000 1.131 237 S CA -0.161 57.824 58.200 -0.359 0.000 1.092 237 S CB 0.161 63.005 63.200 -0.592 0.000 0.998 237 S HN 0.479 nan 8.310 nan 0.000 0.478 238 W N 1.708 122.704 121.300 -0.507 0.000 2.570 238 W HA 0.686 5.346 4.660 0.000 0.000 0.337 238 W C 0.760 177.154 176.519 -0.209 0.000 1.067 238 W CA -0.282 56.830 57.345 -0.388 0.000 1.229 238 W CB 0.765 29.928 29.460 -0.495 0.000 1.355 238 W HN 1.053 nan 8.180 nan 0.000 0.555 239 G N 1.110 110.018 108.800 0.180 0.000 2.587 239 G HA2 -0.181 3.780 3.960 0.000 0.000 0.212 239 G HA3 -0.181 3.780 3.960 0.000 0.000 0.212 239 G C -1.705 173.447 174.900 0.422 0.000 1.327 239 G CA -1.021 44.244 45.100 0.274 0.000 0.898 239 G HN 0.513 nan 8.290 nan 0.000 0.551 240 L N 1.001 122.452 121.223 0.379 0.000 2.287 240 L HA 0.507 4.847 4.340 0.000 0.000 0.287 240 L C 1.498 178.457 176.870 0.148 0.000 1.022 240 L CA -0.762 54.245 54.840 0.279 0.000 0.814 240 L CB 1.001 43.160 42.059 0.167 0.000 1.217 240 L HN 1.061 nan 8.230 nan 0.000 0.420 241 C N 0.568 119.782 119.300 -0.143 0.000 2.470 241 C HA 0.440 4.900 4.460 0.000 0.000 0.350 241 C C 1.550 176.399 174.990 -0.234 0.000 1.341 241 C CA -0.661 58.119 59.018 -0.398 0.000 2.440 241 C CB 0.743 28.005 27.740 -0.797 0.000 2.295 241 C HN 1.096 nan 8.230 nan 0.000 0.645 242 C N -0.527 118.547 119.300 -0.376 0.000 4.356 242 C HA -0.123 4.337 4.460 0.000 0.000 0.296 242 C C 0.788 175.569 174.990 -0.348 0.000 1.424 242 C CA 1.013 59.804 59.018 -0.378 0.000 2.000 242 C CB -3.544 24.081 27.740 -0.193 0.000 1.262 242 C HN 1.016 nan 8.230 nan 0.000 0.789 243 R N -0.175 120.102 120.500 -0.372 0.000 2.700 243 R HA 0.240 4.580 4.340 0.000 0.000 0.399 243 R C 1.116 177.188 176.300 -0.381 0.000 1.115 243 R CA -0.411 55.515 56.100 -0.290 0.000 1.058 243 R CB 0.314 30.509 30.300 -0.176 0.000 1.389 243 R HN 0.659 nan 8.270 nan 0.000 0.582 244 K N -1.105 118.975 120.400 -0.534 0.000 1.721 244 K HA -0.290 4.030 4.320 0.000 0.000 0.121 244 K C 1.330 177.275 176.600 -1.093 0.000 1.152 244 K CA 1.554 57.269 56.287 -0.954 0.000 0.360 244 K CB -1.454 30.601 32.500 -0.742 0.000 0.626 244 K HN 0.438 nan 8.250 nan 0.000 0.878 245 G N 0.946 109.150 108.800 -0.993 0.000 2.498 245 G HA2 -0.194 3.766 3.960 0.000 0.000 0.219 245 G HA3 -0.194 3.766 3.960 0.000 0.000 0.219 245 G C 0.719 175.505 174.900 -0.190 0.000 1.119 245 G CA 1.438 46.273 45.100 -0.441 0.000 0.766 245 G HN 0.470 nan 8.290 nan 0.000 0.552 246 D N -0.005 120.274 120.400 -0.201 0.000 2.369 246 D HA 0.128 4.768 4.640 0.000 0.000 0.211 246 D C 0.749 177.019 176.300 -0.049 0.000 1.077 246 D CA 0.031 53.976 54.000 -0.093 0.000 0.842 246 D CB 0.485 41.231 40.800 -0.089 0.000 0.947 246 D HN 0.057 nan 8.370 nan 0.000 0.509 247 S N 0.245 115.900 115.700 -0.074 0.000 2.549 247 S HA 0.119 4.589 4.470 0.000 0.000 0.286 247 S C 1.426 176.112 174.600 0.144 0.000 1.314 247 S CA 0.118 58.329 58.200 0.018 0.000 1.062 247 S CB 1.069 64.261 63.200 -0.014 0.000 0.865 247 S HN 0.313 nan 8.310 nan 0.000 0.498 248 T N -0.589 114.097 114.554 0.220 0.000 3.085 248 T HA 0.181 4.532 4.350 0.000 0.000 0.264 248 T C 0.123 175.107 174.700 0.474 0.000 1.019 248 T CA -0.368 61.907 62.100 0.291 0.000 0.910 248 T CB -0.288 68.727 68.868 0.245 0.000 1.059 248 T HN 0.461 nan 8.240 nan 0.000 0.542 249 Y N 5.241 125.721 120.300 0.301 0.000 2.810 249 Y HA 0.262 4.813 4.550 0.000 0.000 0.332 249 Y C 0.843 176.937 175.900 0.324 0.000 1.243 249 Y CA -0.241 58.035 58.100 0.294 0.000 1.537 249 Y CB 0.012 38.667 38.460 0.325 0.000 1.265 249 Y HN 0.524 nan 8.280 nan 0.000 0.572 250 H N 3.801 122.876 119.070 0.008 0.000 2.948 250 H HA 0.494 5.050 4.556 0.000 0.000 0.315 250 H C -1.953 173.257 175.328 -0.196 0.000 1.360 250 H CA -1.208 54.801 56.048 -0.064 0.000 1.125 250 H CB 0.658 30.438 29.762 0.028 0.000 1.844 250 H HN 0.563 nan 8.280 nan 0.000 0.529 251 L N 1.855 123.000 121.223 -0.130 0.000 2.317 251 L HA 0.575 4.915 4.340 0.000 0.000 0.281 251 L C 0.325 177.063 176.870 -0.220 0.000 1.024 251 L CA -1.224 53.478 54.840 -0.230 0.000 0.810 251 L CB 1.793 43.759 42.059 -0.155 0.000 1.240 251 L HN 0.555 nan 8.230 nan 0.000 0.427 252 V N 1.323 121.003 119.914 -0.390 0.000 3.113 252 V HA 0.833 4.953 4.120 0.000 0.000 0.316 252 V C -0.795 175.115 176.094 -0.308 0.000 1.125 252 V CA -0.764 61.255 62.300 -0.469 0.000 1.026 252 V CB 2.314 33.511 31.823 -1.045 0.000 1.080 252 V HN 0.501 nan 8.190 nan 0.000 0.444 253 V N 0.461 120.212 119.914 -0.271 0.000 3.012 253 V HA 1.003 5.123 4.120 0.000 0.000 0.307 253 V C 0.080 176.144 176.094 -0.050 0.000 1.166 253 V CA 0.635 62.820 62.300 -0.192 0.000 0.974 253 V CB 1.966 33.690 31.823 -0.166 0.000 1.040 253 V HN 1.675 nan 8.190 nan 0.000 0.428 254 G N 4.157 112.970 108.800 0.022 0.000 2.725 254 G HA2 0.861 4.821 3.960 0.000 0.000 0.288 254 G HA3 0.861 4.821 3.960 0.000 0.000 0.288 254 G C -1.394 173.611 174.900 0.175 0.000 1.399 254 G CA -0.822 44.404 45.100 0.210 0.000 0.859 254 G HN 1.113 nan 8.290 nan 0.000 0.479 255 R N -1.562 118.988 120.500 0.083 0.000 2.707 255 R HA 0.824 5.164 4.340 0.000 0.000 0.272 255 R C -1.588 174.567 176.300 -0.242 0.000 1.011 255 R CA -0.770 55.174 56.100 -0.261 0.000 0.893 255 R CB 1.851 31.507 30.300 -1.075 0.000 1.233 255 R HN 0.700 nan 8.270 nan 0.000 0.464 256 S N -0.252 115.266 115.700 -0.303 0.000 2.541 256 S HA 0.311 4.782 4.470 0.000 0.000 0.271 256 S C -0.220 174.319 174.600 -0.101 0.000 1.133 256 S CA -0.878 57.117 58.200 -0.342 0.000 0.876 256 S CB 1.938 64.544 63.200 -0.990 0.000 1.105 256 S HN 0.750 nan 8.310 nan 0.000 0.470 257 K N 1.203 121.521 120.400 -0.137 0.000 2.486 257 K HA 0.157 4.477 4.320 0.000 0.000 0.194 257 K C 0.087 176.619 176.600 -0.112 0.000 1.033 257 K CA 0.446 56.614 56.287 -0.199 0.000 1.004 257 K CB 0.101 32.428 32.500 -0.288 0.000 0.798 257 K HN 0.452 nan 8.250 nan 0.000 0.495 258 Q N 0.329 119.991 119.800 -0.230 0.000 2.375 258 Q HA 0.113 4.454 4.340 0.000 0.000 0.271 258 Q C 0.645 176.237 176.000 -0.681 0.000 1.074 258 Q CA -0.213 55.380 55.803 -0.350 0.000 0.808 258 Q CB 2.278 30.821 28.738 -0.324 0.000 1.327 258 Q HN -0.167 nan 8.270 nan 0.000 0.441 259 V N 2.584 121.873 119.914 -1.041 0.000 2.594 259 V HA -0.196 3.924 4.120 0.000 0.000 0.253 259 V C 1.730 177.321 176.094 -0.837 0.000 1.069 259 V CA 2.742 64.297 62.300 -1.243 0.000 1.082 259 V CB -0.224 30.741 31.823 -1.431 0.000 0.680 259 V HN 0.975 nan 8.190 nan 0.000 0.469 260 T N -2.386 111.648 114.554 -0.867 0.000 3.148 260 T HA 0.472 4.822 4.350 0.000 0.000 0.253 260 T C 0.954 175.308 174.700 -0.577 0.000 1.134 260 T CA 0.716 62.293 62.100 -0.871 0.000 1.051 260 T CB -0.104 68.022 68.868 -1.236 0.000 0.959 260 T HN 1.398 nan 8.240 nan 0.000 0.525 261 G N 2.076 110.517 108.800 -0.598 0.000 2.549 261 G HA2 0.085 4.045 3.960 0.000 0.000 0.404 261 G HA3 0.085 4.045 3.960 0.000 0.000 0.404 261 G C -3.016 171.655 174.900 -0.383 0.000 1.292 261 G CA -0.706 44.063 45.100 -0.551 0.000 0.935 261 G HN 0.427 nan 8.290 nan 0.000 0.512 262 P HA 0.492 nan 4.420 nan 0.000 0.284 262 P C -1.118 176.020 177.300 -0.270 0.000 1.253 262 P CA -0.241 62.749 63.100 -0.182 0.000 0.800 262 P CB 0.502 32.161 31.700 -0.068 0.000 0.961 263 Y N 1.856 122.113 120.300 -0.072 0.000 2.436 263 Y HA 0.256 4.807 4.550 0.000 0.000 0.343 263 Y C 0.770 176.659 175.900 -0.017 0.000 1.008 263 Y CA 0.049 58.110 58.100 -0.065 0.000 1.241 263 Y CB 0.335 38.747 38.460 -0.080 0.000 1.153 263 Y HN 0.078 nan 8.280 nan 0.000 0.521 264 L N 4.061 125.349 121.223 0.109 0.000 2.334 264 L HA 0.423 4.763 4.340 0.000 0.000 0.273 264 L C -0.124 176.874 176.870 0.212 0.000 1.013 264 L CA -1.271 53.643 54.840 0.122 0.000 0.816 264 L CB 1.462 43.573 42.059 0.088 0.000 1.278 264 L HN 0.584 nan 8.230 nan 0.000 0.431 265 D N 1.012 121.490 120.400 0.131 0.000 2.447 265 D HA 0.108 4.748 4.640 0.000 0.000 0.265 265 D C 0.624 176.875 176.300 -0.083 0.000 1.250 265 D CA -0.438 53.578 54.000 0.026 0.000 1.046 265 D CB 0.742 41.494 40.800 -0.080 0.000 1.095 265 D HN 0.344 nan 8.370 nan 0.000 0.555 266 K N -1.599 118.470 120.400 -0.551 0.000 2.211 266 K HA -0.100 4.221 4.320 0.000 0.000 0.204 266 K C 1.697 178.186 176.600 -0.185 0.000 1.047 266 K CA 1.713 57.618 56.287 -0.636 0.000 0.935 266 K CB -0.345 31.614 32.500 -0.903 0.000 0.728 266 K HN 0.691 nan 8.250 nan 0.000 0.452 267 T N -3.360 111.120 114.554 -0.123 0.000 3.107 267 T HA 0.186 4.536 4.350 0.000 0.000 0.249 267 T C 1.221 175.924 174.700 0.005 0.000 1.096 267 T CA 0.413 62.485 62.100 -0.047 0.000 1.012 267 T CB 0.539 69.379 68.868 -0.046 0.000 0.977 267 T HN 0.313 nan 8.240 nan 0.000 0.527 268 G N 1.402 110.223 108.800 0.034 0.000 2.141 268 G HA2 -0.237 3.724 3.960 0.000 0.000 0.231 268 G HA3 -0.237 3.724 3.960 0.000 0.000 0.231 268 G C 0.001 174.930 174.900 0.048 0.000 0.984 268 G CA -0.100 45.035 45.100 0.057 0.000 0.660 268 G HN 0.813 nan 8.290 nan 0.000 0.525 269 R N 0.848 121.374 120.500 0.043 0.000 2.254 269 R HA 0.421 4.762 4.340 0.000 0.000 0.318 269 R C -0.367 175.972 176.300 0.066 0.000 1.031 269 R CA -0.667 55.462 56.100 0.048 0.000 0.905 269 R CB 0.461 30.789 30.300 0.047 0.000 1.050 269 R HN 0.097 nan 8.270 nan 0.000 0.456 270 D N 4.573 125.011 120.400 0.063 0.000 2.487 270 D HA -0.090 4.550 4.640 0.000 0.000 0.243 270 D C 1.134 177.491 176.300 0.096 0.000 1.154 270 D CA 0.512 54.556 54.000 0.074 0.000 0.876 270 D CB 0.799 41.633 40.800 0.057 0.000 1.161 270 D HN 0.603 nan 8.370 nan 0.000 0.478 271 M N 2.867 122.537 119.600 0.116 0.000 2.346 271 M HA -0.197 4.284 4.480 0.000 0.000 0.263 271 M C 1.299 177.669 176.300 0.117 0.000 1.064 271 M CA 0.781 56.160 55.300 0.133 0.000 1.083 271 M CB -0.167 32.501 32.600 0.112 0.000 1.399 271 M HN 0.307 nan 8.290 nan 0.000 0.435 272 N N 0.540 119.297 118.700 0.096 0.000 2.453 272 N HA -0.090 4.650 4.740 0.000 0.000 0.183 272 N C 0.569 176.118 175.510 0.064 0.000 1.041 272 N CA 0.941 54.038 53.050 0.077 0.000 0.900 272 N CB 0.053 38.584 38.487 0.072 0.000 0.961 272 N HN 0.542 nan 8.380 nan 0.000 0.443 273 Q N -1.002 118.838 119.800 0.066 0.000 2.155 273 Q HA 0.313 4.654 4.340 0.000 0.000 0.273 273 Q C 0.189 176.221 176.000 0.053 0.000 0.857 273 Q CA -0.209 55.623 55.803 0.048 0.000 1.116 273 Q CB 0.823 29.586 28.738 0.040 0.000 1.209 273 Q HN 0.262 nan 8.270 nan 0.000 0.460 274 G N 0.125 108.973 108.800 0.080 0.000 2.141 274 G HA2 -0.246 3.714 3.960 0.000 0.000 0.242 274 G HA3 -0.246 3.714 3.960 0.000 0.000 0.242 274 G C 0.442 175.492 174.900 0.250 0.000 0.982 274 G CA -0.286 44.874 45.100 0.100 0.000 0.662 274 G HN 0.538 nan 8.290 nan 0.000 0.527 275 G N -0.569 108.356 108.800 0.209 0.000 2.636 275 G HA2 0.691 4.651 3.960 0.000 0.000 0.246 275 G HA3 0.691 4.651 3.960 0.000 0.000 0.246 275 G C 0.551 175.592 174.900 0.235 0.000 1.216 275 G CA 0.457 45.674 45.100 0.196 0.000 0.854 275 G HN 1.821 nan 8.290 nan 0.000 0.572 276 G N -0.830 107.996 108.800 0.042 0.000 1.950 276 G HA2 0.403 4.363 3.960 0.000 0.000 0.231 276 G HA3 0.403 4.363 3.960 0.000 0.000 0.231 276 G C -0.666 174.017 174.900 -0.362 0.000 1.685 276 G CA -0.482 44.451 45.100 -0.278 0.000 0.922 276 G HN 0.784 nan 8.290 nan 0.000 0.717 277 S N 0.978 116.481 115.700 -0.327 0.000 2.525 277 S HA 0.533 5.003 4.470 0.000 0.000 0.278 277 S C 0.443 174.866 174.600 -0.295 0.000 1.234 277 S CA -0.630 57.381 58.200 -0.315 0.000 1.058 277 S CB 1.553 64.495 63.200 -0.429 0.000 0.983 277 S HN 0.975 nan 8.310 nan 0.000 0.495 278 L N 4.036 125.129 121.223 -0.217 0.000 2.559 278 L HA 0.118 4.458 4.340 0.000 0.000 0.274 278 L C 0.577 177.369 176.870 -0.129 0.000 1.205 278 L CA 0.488 55.243 54.840 -0.141 0.000 0.907 278 L CB 0.268 42.271 42.059 -0.093 0.000 1.153 278 L HN 0.757 nan 8.230 nan 0.000 0.490 279 L N 6.743 127.910 121.223 -0.095 0.000 2.349 279 L HA 0.520 4.860 4.340 0.000 0.000 0.200 279 L C 0.179 177.010 176.870 -0.065 0.000 1.064 279 L CA 0.768 55.564 54.840 -0.072 0.000 0.821 279 L CB 0.284 42.328 42.059 -0.026 0.000 1.027 279 L HN 0.621 nan 8.230 nan 0.000 0.476 280 I N 0.078 120.621 120.570 -0.045 0.000 2.785 280 I HA 0.296 4.466 4.170 0.000 0.000 0.293 280 I C -1.692 174.433 176.117 0.013 0.000 1.446 280 I CA -0.563 60.715 61.300 -0.037 0.000 1.028 280 I CB 1.447 39.404 38.000 -0.072 0.000 1.349 280 I HN 0.236 nan 8.210 nan 0.000 0.438 281 K N 5.112 125.523 120.400 0.019 0.000 2.409 281 K HA 0.841 5.161 4.320 0.000 0.000 0.252 281 K C -0.310 176.340 176.600 0.083 0.000 1.036 281 K CA -0.822 55.502 56.287 0.061 0.000 0.871 281 K CB 1.795 34.280 32.500 -0.025 0.000 1.374 281 K HN 0.565 nan 8.250 nan 0.000 0.459 282 G N 0.024 108.910 108.800 0.142 0.000 2.508 282 G HA2 0.388 4.348 3.960 0.000 0.000 0.278 282 G HA3 0.388 4.348 3.960 0.000 0.000 0.278 282 G C -0.688 174.312 174.900 0.167 0.000 1.389 282 G CA -0.271 44.950 45.100 0.202 0.000 1.050 282 G HN 0.933 nan 8.290 nan 0.000 0.522 283 N N -3.269 115.556 118.700 0.207 0.000 3.449 283 N HA 0.166 4.906 4.740 0.000 0.000 0.312 283 N C 0.470 176.061 175.510 0.135 0.000 1.582 283 N CA -0.806 52.335 53.050 0.153 0.000 0.850 283 N CB 0.918 39.497 38.487 0.154 0.000 1.822 283 N HN 0.298 nan 8.380 nan 0.000 0.577 284 K N -0.486 119.966 120.400 0.086 0.000 2.152 284 K HA 0.034 4.355 4.320 0.000 0.000 0.206 284 K C 1.391 177.975 176.600 -0.027 0.000 1.048 284 K CA 1.407 57.719 56.287 0.041 0.000 0.933 284 K CB -0.092 32.420 32.500 0.021 0.000 0.721 284 K HN 0.353 nan 8.250 nan 0.000 0.447 285 R N -1.511 118.947 120.500 -0.070 0.000 2.173 285 R HA 0.001 4.341 4.340 0.000 0.000 0.208 285 R C -0.166 175.690 176.300 -0.739 0.000 1.035 285 R CA 0.533 56.410 56.100 -0.373 0.000 1.004 285 R CB 0.335 30.434 30.300 -0.335 0.000 0.917 285 R HN 0.103 nan 8.270 nan 0.000 0.462 286 W N 0.625 121.989 121.300 0.107 0.000 2.466 286 W HA 0.340 5.001 4.660 0.000 0.000 0.303 286 W C -1.086 175.557 176.519 0.207 0.000 0.999 286 W CA -0.617 56.819 57.345 0.152 0.000 1.437 286 W CB 1.352 30.879 29.460 0.112 0.000 1.274 286 W HN -0.328 nan 8.180 nan 0.000 0.417 287 V N 4.171 124.332 119.914 0.412 0.000 2.284 287 V HA 0.753 4.873 4.120 0.000 0.000 0.260 287 V C 0.723 177.101 176.094 0.474 0.000 1.084 287 V CA -0.296 62.230 62.300 0.377 0.000 0.894 287 V CB 0.099 32.135 31.823 0.355 0.000 1.119 287 V HN 0.774 nan 8.190 nan 0.000 0.484 288 G N 4.734 113.809 108.800 0.459 0.000 2.895 288 G HA2 0.227 4.188 3.960 0.000 0.000 0.686 288 G HA3 0.227 4.188 3.960 0.000 0.000 0.686 288 G C -1.330 173.917 174.900 0.578 0.000 1.108 288 G CA -0.316 45.130 45.100 0.577 0.000 0.761 288 G HN 1.553 nan 8.290 nan 0.000 0.611 289 L N -0.279 121.202 121.223 0.431 0.000 2.653 289 L HA 1.080 5.421 4.340 0.000 0.000 0.257 289 L C 0.573 177.450 176.870 0.011 0.000 0.969 289 L CA 0.278 55.207 54.840 0.147 0.000 0.869 289 L CB 1.331 43.417 42.059 0.045 0.000 1.439 289 L HN 2.582 nan 8.230 nan 0.000 0.414 290 G N -0.787 107.844 108.800 -0.281 0.000 2.441 290 G HA2 0.292 4.253 3.960 0.000 0.000 0.222 290 G HA3 0.292 4.253 3.960 0.000 0.000 0.222 290 G C -0.618 174.050 174.900 -0.387 0.000 1.254 290 G CA 0.168 45.013 45.100 -0.425 0.000 0.959 290 G HN 1.695 nan 8.290 nan 0.000 0.474 291 H N 1.116 120.002 119.070 -0.308 0.000 2.499 291 H HA -0.164 4.393 4.556 0.000 0.000 0.321 291 H C 0.712 175.962 175.328 -0.131 0.000 1.026 291 H CA 0.802 56.807 56.048 -0.071 0.000 1.077 291 H CB -1.124 28.748 29.762 0.184 0.000 1.612 291 H HN 0.773 nan 8.280 nan 0.000 0.374 292 N N 0.939 119.570 118.700 -0.115 0.000 2.482 292 N HA 0.420 5.160 4.740 0.000 0.000 0.279 292 N C -0.360 174.908 175.510 -0.404 0.000 1.182 292 N CA -0.065 52.831 53.050 -0.257 0.000 0.969 292 N CB 2.015 40.256 38.487 -0.411 0.000 1.201 292 N HN 0.323 nan 8.380 nan 0.000 0.523 293 S N -1.043 114.251 115.700 -0.677 0.000 2.751 293 S HA 0.940 5.410 4.470 0.000 0.000 0.310 293 S C -0.872 172.895 174.600 -1.389 0.000 1.128 293 S CA -0.889 56.374 58.200 -1.562 0.000 0.931 293 S CB 1.482 64.104 63.200 -0.963 0.000 1.177 293 S HN 1.090 nan 8.310 nan 0.000 0.530 294 A N 0.105 121.877 122.820 -1.747 0.000 2.594 294 A HA 0.741 5.062 4.320 0.000 0.000 0.296 294 A C -2.224 174.739 177.584 -1.034 0.000 1.061 294 A CA -0.729 50.705 52.037 -1.004 0.000 0.689 294 A CB 0.765 19.341 19.000 -0.706 0.000 1.280 294 A HN 0.795 nan 8.150 nan 0.000 0.406 295 Y N -0.517 119.591 120.300 -0.320 0.000 2.571 295 Y HA 0.594 5.145 4.550 0.000 0.000 0.341 295 Y C 0.207 175.857 175.900 -0.417 0.000 1.076 295 Y CA -0.649 57.192 58.100 -0.432 0.000 1.029 295 Y CB 2.456 40.301 38.460 -1.025 0.000 1.308 295 Y HN 0.532 nan 8.280 nan 0.000 0.461 296 T N 3.061 117.566 114.554 -0.082 0.000 2.743 296 T HA 0.287 4.637 4.350 0.000 0.000 0.292 296 T C -1.240 173.529 174.700 0.115 0.000 0.972 296 T CA -0.480 61.637 62.100 0.029 0.000 0.967 296 T CB 0.078 69.004 68.868 0.095 0.000 0.926 296 T HN 0.310 nan 8.240 nan 0.000 0.459 297 W N 1.792 123.343 121.300 0.419 0.000 2.538 297 W HA 0.290 4.950 4.660 0.000 0.000 0.322 297 W C -0.192 176.527 176.519 0.333 0.000 1.028 297 W CA -1.149 56.423 57.345 0.378 0.000 1.228 297 W CB 0.443 30.155 29.460 0.421 0.000 1.356 297 W HN 0.675 nan 8.180 nan 0.000 0.452 298 D N 1.773 122.442 120.400 0.449 0.000 2.689 298 D HA -0.156 4.484 4.640 0.000 0.000 0.237 298 D C 1.304 177.757 176.300 0.255 0.000 1.148 298 D CA 2.199 56.382 54.000 0.305 0.000 0.656 298 D CB -1.154 39.825 40.800 0.299 0.000 1.050 298 D HN 0.893 nan 8.370 nan 0.000 0.426 299 G N -0.744 108.187 108.800 0.218 0.000 2.162 299 G HA2 -0.369 3.591 3.960 0.000 0.000 0.260 299 G HA3 -0.369 3.591 3.960 0.000 0.000 0.260 299 G C 0.303 175.287 174.900 0.139 0.000 0.976 299 G CA 0.961 46.151 45.100 0.150 0.000 0.655 299 G HN 0.528 nan 8.290 nan 0.000 0.533 300 K N 0.130 120.644 120.400 0.190 0.000 2.385 300 K HA 0.587 4.907 4.320 0.000 0.000 0.248 300 K C -1.259 175.337 176.600 -0.006 0.000 0.955 300 K CA -0.986 55.339 56.287 0.062 0.000 0.816 300 K CB 1.536 34.053 32.500 0.029 0.000 1.250 300 K HN 0.062 nan 8.250 nan 0.000 0.434 301 D N 0.834 121.088 120.400 -0.243 0.000 2.269 301 D HA 0.392 5.033 4.640 0.000 0.000 0.244 301 D C -1.007 174.930 176.300 -0.605 0.000 0.992 301 D CA -0.149 53.732 54.000 -0.198 0.000 0.894 301 D CB 1.191 42.047 40.800 0.092 0.000 1.248 301 D HN 0.294 nan 8.370 nan 0.000 0.468 302 Y N -0.080 120.085 120.300 -0.226 0.000 2.504 302 Y HA 0.387 4.937 4.550 0.000 0.000 0.344 302 Y C -0.681 175.009 175.900 -0.351 0.000 1.023 302 Y CA -1.132 56.806 58.100 -0.270 0.000 1.020 302 Y CB 1.854 40.180 38.460 -0.223 0.000 1.282 302 Y HN 0.150 nan 8.280 nan 0.000 0.454 303 L N 3.400 124.500 121.223 -0.206 0.000 2.296 303 L HA 0.824 5.164 4.340 0.000 0.000 0.286 303 L C -1.346 175.368 176.870 -0.261 0.000 1.023 303 L CA -0.567 54.068 54.840 -0.342 0.000 0.812 303 L CB 1.188 43.017 42.059 -0.384 0.000 1.223 303 L HN 0.462 nan 8.230 nan 0.000 0.421 304 V N 6.469 126.213 119.914 -0.282 0.000 2.448 304 V HA 0.699 4.819 4.120 0.000 0.000 0.295 304 V C -0.458 175.506 176.094 -0.217 0.000 1.025 304 V CA -0.494 61.699 62.300 -0.179 0.000 0.859 304 V CB 1.422 33.252 31.823 0.012 0.000 0.988 304 V HN 0.776 nan 8.190 nan 0.000 0.431 305 L N 2.073 123.178 121.223 -0.197 0.000 2.765 305 L HA 0.718 5.059 4.340 0.000 0.000 0.263 305 L C -0.670 176.108 176.870 -0.153 0.000 1.068 305 L CA -0.700 54.016 54.840 -0.207 0.000 0.903 305 L CB 1.971 43.862 42.059 -0.279 0.000 1.512 305 L HN 0.776 nan 8.230 nan 0.000 0.404 306 H N 0.148 119.125 119.070 -0.155 0.000 2.573 306 H HA 0.974 5.530 4.556 0.000 0.000 0.351 306 H C -1.410 173.776 175.328 -0.238 0.000 1.163 306 H CA -0.677 55.251 56.048 -0.200 0.000 1.205 306 H CB 2.024 31.639 29.762 -0.244 0.000 1.605 306 H HN 1.076 nan 8.280 nan 0.000 0.525 307 A N 2.595 125.387 122.820 -0.046 0.000 2.455 307 A HA 0.429 4.749 4.320 0.000 0.000 0.300 307 A C -1.938 175.793 177.584 0.245 0.000 1.040 307 A CA -0.811 51.242 52.037 0.026 0.000 0.697 307 A CB 1.038 19.997 19.000 -0.068 0.000 1.265 307 A HN 0.615 nan 8.150 nan 0.000 0.407 308 Y N 1.082 121.720 120.300 0.563 0.000 2.404 308 Y HA 0.332 4.882 4.550 0.000 0.000 0.344 308 Y C 0.854 176.974 175.900 0.366 0.000 0.995 308 Y CA 0.024 58.400 58.100 0.461 0.000 1.201 308 Y CB 0.856 39.555 38.460 0.398 0.000 1.151 308 Y HN 0.731 nan 8.280 nan 0.000 0.517 309 E N 2.806 123.162 120.200 0.261 0.000 2.104 309 E HA 0.288 4.638 4.350 0.000 0.000 0.278 309 E C 0.677 177.038 176.600 -0.398 0.000 1.127 309 E CA -0.086 56.082 56.400 -0.387 0.000 0.897 309 E CB 0.651 30.154 29.700 -0.328 0.000 1.043 309 E HN 0.917 nan 8.360 nan 0.000 0.410 310 A N 4.476 126.987 122.820 -0.515 0.000 1.940 310 A HA -0.211 4.109 4.320 0.000 0.000 0.219 310 A C 2.101 179.303 177.584 -0.637 0.000 1.176 310 A CA 1.772 53.400 52.037 -0.681 0.000 0.631 310 A CB -0.395 18.375 19.000 -0.383 0.000 0.814 310 A HN 0.713 nan 8.150 nan 0.000 0.446 311 A N -1.107 121.439 122.820 -0.456 0.000 2.121 311 A HA -0.005 4.315 4.320 0.000 0.000 0.218 311 A C 1.198 178.629 177.584 -0.255 0.000 1.154 311 A CA 1.629 53.476 52.037 -0.315 0.000 0.679 311 A CB -0.220 18.629 19.000 -0.250 0.000 0.795 311 A HN 0.410 nan 8.150 nan 0.000 0.458 312 D N -0.403 119.840 120.400 -0.261 0.000 2.943 312 D HA 0.158 4.798 4.640 0.000 0.000 0.347 312 D C -0.132 176.101 176.300 -0.112 0.000 1.305 312 D CA -0.433 53.481 54.000 -0.142 0.000 0.870 312 D CB -0.895 39.856 40.800 -0.082 0.000 1.081 312 D HN 0.169 nan 8.370 nan 0.000 0.492 313 N N 1.566 120.166 118.700 -0.167 0.000 2.714 313 N HA -0.287 4.453 4.740 0.000 0.000 0.250 313 N C -0.493 175.081 175.510 0.106 0.000 1.117 313 N CA 0.883 53.905 53.050 -0.047 0.000 0.719 313 N CB -1.117 37.385 38.487 0.024 0.000 1.081 313 N HN 0.529 nan 8.380 nan 0.000 0.557 314 Y N -3.838 116.478 120.300 0.027 0.000 4.177 314 Y HA -0.254 4.297 4.550 0.000 0.000 0.227 314 Y C 0.649 176.679 175.900 0.218 0.000 1.154 314 Y CA 0.434 58.593 58.100 0.099 0.000 1.887 314 Y CB -1.675 36.802 38.460 0.028 0.000 1.594 314 Y HN 0.317 nan 8.280 nan 0.000 0.668 315 L N 3.155 124.525 121.223 0.245 0.000 2.361 315 L HA 0.181 4.521 4.340 0.000 0.000 0.278 315 L C 0.710 177.766 176.870 0.310 0.000 1.113 315 L CA -0.579 54.413 54.840 0.253 0.000 0.849 315 L CB 0.555 42.699 42.059 0.142 0.000 1.155 315 L HN 0.224 nan 8.230 nan 0.000 0.452 316 Q N 4.430 124.436 119.800 0.343 0.000 2.286 316 Q HA 0.091 4.432 4.340 0.000 0.000 0.290 316 Q C -1.073 175.018 176.000 0.152 0.000 1.049 316 Q CA 0.374 56.278 55.803 0.169 0.000 0.923 316 Q CB 0.375 29.126 28.738 0.022 0.000 1.183 316 Q HN 0.404 nan 8.270 nan 0.000 0.383 317 K N 2.650 123.154 120.400 0.174 0.000 2.318 317 K HA 0.387 4.708 4.320 0.000 0.000 0.249 317 K C -0.372 176.265 176.600 0.063 0.000 0.942 317 K CA -1.312 55.064 56.287 0.148 0.000 0.808 317 K CB 1.789 34.448 32.500 0.265 0.000 1.189 317 K HN 0.654 nan 8.250 nan 0.000 0.428 318 L N 2.362 123.601 121.223 0.027 0.000 2.499 318 L HA 0.101 4.441 4.340 0.000 0.000 0.273 318 L C -0.549 176.327 176.870 0.009 0.000 1.195 318 L CA 1.049 55.881 54.840 -0.014 0.000 0.882 318 L CB 0.147 42.167 42.059 -0.066 0.000 1.133 318 L HN 0.291 nan 8.230 nan 0.000 0.483 319 K N 6.806 127.117 120.400 -0.148 0.000 2.427 319 K HA 0.528 4.848 4.320 0.000 0.000 0.252 319 K C -1.153 175.138 176.600 -0.516 0.000 0.931 319 K CA -0.350 55.764 56.287 -0.288 0.000 0.793 319 K CB 2.047 34.366 32.500 -0.303 0.000 1.211 319 K HN 0.590 nan 8.250 nan 0.000 0.426 320 I N 4.113 124.082 120.570 -1.001 0.000 2.389 320 I HA 0.348 4.519 4.170 0.000 0.000 0.288 320 I C -0.750 175.134 176.117 -0.387 0.000 0.999 320 I CA -1.026 59.881 61.300 -0.655 0.000 1.129 320 I CB 1.103 38.682 38.000 -0.702 0.000 1.288 320 I HN 0.214 nan 8.210 nan 0.000 0.444 321 L N 6.113 127.215 121.223 -0.203 0.000 2.346 321 L HA 0.445 4.786 4.340 0.000 0.000 0.274 321 L C 0.140 176.928 176.870 -0.136 0.000 1.007 321 L CA -0.608 54.144 54.840 -0.148 0.000 0.818 321 L CB 1.150 43.094 42.059 -0.192 0.000 1.284 321 L HN 0.453 nan 8.230 nan 0.000 0.424 322 N N 1.936 120.526 118.700 -0.183 0.000 2.492 322 N HA 0.160 4.901 4.740 0.000 0.000 0.262 322 N C -0.868 174.263 175.510 -0.631 0.000 1.202 322 N CA -0.276 52.507 53.050 -0.445 0.000 0.926 322 N CB 1.346 39.574 38.487 -0.433 0.000 1.078 322 N HN 0.300 nan 8.380 nan 0.000 0.454 323 L N 4.888 125.687 121.223 -0.705 0.000 2.295 323 L HA 0.264 4.604 4.340 0.000 0.000 0.281 323 L C -0.260 176.147 176.870 -0.773 0.000 1.018 323 L CA -0.493 53.949 54.840 -0.663 0.000 0.841 323 L CB 0.075 41.839 42.059 -0.492 0.000 1.218 323 L HN 0.484 nan 8.230 nan 0.000 0.424 324 H N 2.831 121.591 119.070 -0.517 0.000 2.517 324 H HA 0.425 4.981 4.556 0.000 0.000 0.346 324 H C -1.344 173.503 175.328 -0.802 0.000 1.222 324 H CA -0.242 55.547 56.048 -0.432 0.000 1.314 324 H CB 0.965 30.599 29.762 -0.213 0.000 1.609 324 H HN 0.558 nan 8.280 nan 0.000 0.571 325 W N 1.098 122.443 121.300 0.074 0.000 2.900 325 W HA 0.177 4.837 4.660 0.000 0.000 0.336 325 W C -0.463 176.074 176.519 0.029 0.000 1.064 325 W CA -0.789 56.560 57.345 0.008 0.000 1.237 325 W CB 0.907 30.340 29.460 -0.045 0.000 1.391 325 W HN 0.550 nan 8.180 nan 0.000 0.468 326 D N 0.118 120.650 120.400 0.221 0.000 2.383 326 D HA 0.353 4.994 4.640 0.000 0.000 0.248 326 D C 1.441 177.842 176.300 0.168 0.000 1.170 326 D CA -0.451 53.646 54.000 0.161 0.000 0.977 326 D CB 0.765 41.644 40.800 0.132 0.000 1.120 326 D HN 0.476 nan 8.370 nan 0.000 0.481 327 G N -0.791 108.081 108.800 0.121 0.000 2.509 327 G HA2 -0.204 3.756 3.960 0.000 0.000 0.218 327 G HA3 -0.204 3.756 3.960 0.000 0.000 0.218 327 G C 0.886 175.850 174.900 0.107 0.000 1.124 327 G CA 0.212 45.371 45.100 0.098 0.000 0.776 327 G HN 0.641 nan 8.290 nan 0.000 0.547 328 E N -0.416 119.873 120.200 0.149 0.000 2.474 328 E HA 0.264 4.614 4.350 0.000 0.000 0.194 328 E C 1.477 178.129 176.600 0.087 0.000 1.041 328 E CA 0.172 56.674 56.400 0.171 0.000 0.874 328 E CB 0.268 30.134 29.700 0.277 0.000 0.914 328 E HN 0.341 nan 8.360 nan 0.000 0.498 329 G N 1.435 110.280 108.800 0.075 0.000 2.203 329 G HA2 -0.220 3.740 3.960 0.000 0.000 0.231 329 G HA3 -0.220 3.740 3.960 0.000 0.000 0.231 329 G C -0.761 173.990 174.900 -0.248 0.000 1.058 329 G CA -0.250 44.824 45.100 -0.043 0.000 0.781 329 G HN 0.157 nan 8.290 nan 0.000 0.496 330 W N 0.064 121.479 121.300 0.191 0.000 2.844 330 W HA 0.611 5.272 4.660 0.000 0.000 0.340 330 W C -1.939 174.573 176.519 -0.013 0.000 1.093 330 W CA -2.499 54.915 57.345 0.116 0.000 1.212 330 W CB 1.851 31.324 29.460 0.021 0.000 1.422 330 W HN 0.011 nan 8.180 nan 0.000 0.515 331 P HA 0.156 nan 4.420 nan 0.000 0.274 331 P C -0.986 176.154 177.300 -0.266 0.000 1.237 331 P CA 0.023 62.788 63.100 -0.558 0.000 0.793 331 P CB 1.173 32.429 31.700 -0.740 0.000 0.977 332 Q N 0.193 119.794 119.800 -0.332 0.000 2.340 332 Q HA 0.555 4.896 4.340 0.000 0.000 0.276 332 Q C -0.822 175.083 176.000 -0.158 0.000 1.048 332 Q CA -0.876 54.831 55.803 -0.159 0.000 0.832 332 Q CB 2.689 31.386 28.738 -0.070 0.000 1.373 332 Q HN 0.403 nan 8.270 nan 0.000 0.409 333 V N -2.048 117.802 119.914 -0.108 0.000 3.007 333 V HA 0.606 4.726 4.120 0.000 0.000 0.311 333 V C -0.868 175.205 176.094 -0.036 0.000 1.120 333 V CA -0.996 61.249 62.300 -0.091 0.000 0.980 333 V CB 2.463 34.189 31.823 -0.162 0.000 1.033 333 V HN 0.646 nan 8.190 nan 0.000 0.429 334 D N 2.036 122.430 120.400 -0.010 0.000 2.380 334 D HA 0.223 4.864 4.640 0.000 0.000 0.230 334 D C 1.144 177.427 176.300 -0.028 0.000 1.154 334 D CA 0.206 54.203 54.000 -0.005 0.000 0.859 334 D CB 1.738 42.555 40.800 0.028 0.000 1.045 334 D HN 0.935 nan 8.370 nan 0.000 0.495 335 E N 3.606 123.790 120.200 -0.027 0.000 2.338 335 E HA -0.241 4.110 4.350 0.000 0.000 0.197 335 E C 1.457 178.048 176.600 -0.014 0.000 1.007 335 E CA 0.846 57.228 56.400 -0.031 0.000 0.849 335 E CB -0.108 29.585 29.700 -0.011 0.000 0.774 335 E HN 0.469 nan 8.360 nan 0.000 0.506 336 K N 1.371 121.776 120.400 0.008 0.000 2.211 336 K HA -0.207 4.113 4.320 0.000 0.000 0.204 336 K C 1.522 178.133 176.600 0.019 0.000 1.047 336 K CA 1.674 57.978 56.287 0.029 0.000 0.935 336 K CB -0.061 32.459 32.500 0.033 0.000 0.728 336 K HN 0.217 nan 8.250 nan 0.000 0.452 337 E N 0.963 121.158 120.200 -0.008 0.000 2.409 337 E HA -0.082 4.268 4.350 0.000 0.000 0.198 337 E C 1.833 178.393 176.600 -0.066 0.000 1.024 337 E CA 0.529 56.925 56.400 -0.007 0.000 0.861 337 E CB -0.112 29.581 29.700 -0.011 0.000 0.788 337 E HN 0.373 nan 8.360 nan 0.000 0.521 338 L N 1.027 122.149 121.223 -0.168 0.000 2.127 338 L HA -0.224 4.117 4.340 0.000 0.000 0.211 338 L C 1.739 178.426 176.870 -0.304 0.000 1.089 338 L CA 1.014 55.585 54.840 -0.447 0.000 0.757 338 L CB -0.258 41.405 42.059 -0.661 0.000 0.899 338 L HN 0.124 nan 8.230 nan 0.000 0.434 339 D N -1.089 119.329 120.400 0.030 0.000 2.240 339 D HA -0.061 4.580 4.640 0.000 0.000 0.206 339 D C 2.307 178.682 176.300 0.124 0.000 0.963 339 D CA 1.479 55.604 54.000 0.209 0.000 0.863 339 D CB 0.218 41.157 40.800 0.231 0.000 0.973 339 D HN 0.346 nan 8.370 nan 0.000 0.501 340 S N -0.502 115.244 115.700 0.077 0.000 2.458 340 S HA -0.083 4.388 4.470 0.000 0.000 0.223 340 S C 0.864 175.497 174.600 0.055 0.000 1.019 340 S CA -0.377 57.861 58.200 0.063 0.000 0.937 340 S CB -0.565 62.670 63.200 0.059 0.000 0.788 340 S HN 0.202 nan 8.310 nan 0.000 0.511 341 Y N 2.663 122.949 120.300 -0.023 0.000 2.587 341 Y HA 0.498 5.048 4.550 0.000 0.000 0.344 341 Y C -0.579 175.315 175.900 -0.011 0.000 1.061 341 Y CA -0.742 57.342 58.100 -0.026 0.000 1.370 341 Y CB -0.012 38.415 38.460 -0.054 0.000 1.163 341 Y HN 0.163 nan 8.280 nan 0.000 0.527 342 I N 7.063 127.284 120.570 -0.582 0.000 2.537 342 I HA 0.159 4.329 4.170 0.000 0.000 0.276 342 I C -0.125 175.706 176.117 -0.477 0.000 1.063 342 I CA -0.648 60.441 61.300 -0.352 0.000 1.144 342 I CB 0.794 38.711 38.000 -0.139 0.000 1.252 342 I HN 0.620 nan 8.210 nan 0.000 0.480 343 S N 5.457 120.899 115.700 -0.430 0.000 2.576 343 S HA 0.312 4.782 4.470 0.000 0.000 0.272 343 S C -0.204 174.374 174.600 -0.037 0.000 1.352 343 S CA -0.481 57.635 58.200 -0.140 0.000 1.021 343 S CB 1.057 64.350 63.200 0.154 0.000 0.887 343 S HN 0.522 nan 8.310 nan 0.000 0.542 344 Q N 1.003 120.822 119.800 0.031 0.000 2.337 344 Q HA 0.366 4.706 4.340 0.000 0.000 0.270 344 Q C -0.897 175.155 176.000 0.086 0.000 1.043 344 Q CA -0.601 55.222 55.803 0.032 0.000 0.794 344 Q CB 2.230 30.963 28.738 -0.009 0.000 1.281 344 Q HN 0.819 nan 8.270 nan 0.000 0.446 345 R N 2.816 123.359 120.500 0.072 0.000 2.210 345 R HA 0.355 4.695 4.340 0.000 0.000 0.338 345 R C -0.630 175.724 176.300 0.090 0.000 1.062 345 R CA -0.037 56.121 56.100 0.097 0.000 0.902 345 R CB -0.033 30.315 30.300 0.079 0.000 1.050 345 R HN 0.534 nan 8.270 nan 0.000 0.461 346 L N 3.725 125.010 121.223 0.104 0.000 2.436 346 L HA 0.305 4.645 4.340 0.000 0.000 0.265 346 L C 0.760 177.684 176.870 0.091 0.000 1.168 346 L CA -0.493 54.393 54.840 0.075 0.000 0.815 346 L CB 0.543 42.637 42.059 0.058 0.000 1.109 346 L HN 0.509 nan 8.230 nan 0.000 0.462 347 K N 0.000 120.438 120.400 0.063 0.000 2.780 347 K HA 0.000 4.320 4.320 0.000 0.000 0.191 347 K CA 0.000 56.324 56.287 0.061 0.000 0.838 347 K CB 0.000 32.524 32.500 0.040 0.000 1.064 347 K HN 0.000 nan 8.250 nan 0.000 0.543