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_F 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 YISQRL 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 0.000 177.595 177.584 0.018 0.000 1.274 31 A CA 0.000 52.046 52.037 0.015 0.000 0.836 31 A CB 0.000 19.010 19.000 0.017 0.000 0.831 32 K N 1.113 121.529 120.400 0.027 0.000 2.118 32 K HA 0.413 4.733 4.320 -0.000 0.000 0.264 32 K C -0.068 176.553 176.600 0.036 0.000 1.000 32 K CA -0.508 55.797 56.287 0.031 0.000 0.929 32 K CB 0.940 33.461 32.500 0.035 0.000 1.021 32 K HN 0.775 nan 8.250 nan 0.000 0.463 33 Q N 0.782 120.606 119.800 0.040 0.000 2.432 33 Q HA 0.052 4.391 4.340 -0.000 0.000 0.264 33 Q C -0.292 175.727 176.000 0.033 0.000 1.035 33 Q CA -0.177 55.653 55.803 0.044 0.000 0.908 33 Q CB 0.662 29.448 28.738 0.081 0.000 1.280 33 Q HN 0.247 nan 8.270 nan 0.000 0.455 34 V N 3.269 123.181 119.914 -0.004 0.000 2.508 34 V HA 0.001 4.121 4.120 -0.000 0.000 0.281 34 V C 0.080 176.128 176.094 -0.077 0.000 1.041 34 V CA -0.265 61.971 62.300 -0.107 0.000 1.016 34 V CB 0.780 32.413 31.823 -0.318 0.000 0.984 34 V HN 0.754 nan 8.190 nan 0.000 0.478 35 D N 5.569 125.947 120.400 -0.037 0.000 2.347 35 D HA 0.424 5.064 4.640 -0.000 0.000 0.235 35 D C -0.291 176.024 176.300 0.025 0.000 1.149 35 D CA -0.189 53.827 54.000 0.026 0.000 0.850 35 D CB 1.866 42.709 40.800 0.072 0.000 1.061 35 D HN 0.396 nan 8.370 nan 0.000 0.487 36 V N -0.539 119.389 119.914 0.023 0.000 3.130 36 V HA 0.601 4.721 4.120 -0.000 0.000 0.310 36 V C -1.183 174.965 176.094 0.091 0.000 1.158 36 V CA -0.808 61.527 62.300 0.059 0.000 1.029 36 V CB 2.606 34.418 31.823 -0.018 0.000 1.057 36 V HN 0.769 nan 8.190 nan 0.000 0.436 37 H N 1.442 120.508 119.070 -0.007 0.000 2.759 37 H HA 0.370 4.926 4.556 -0.000 0.000 0.354 37 H C -1.198 174.189 175.328 0.099 0.000 1.074 37 H CA 0.353 56.352 56.048 -0.083 0.000 1.226 37 H CB 1.847 31.512 29.762 -0.162 0.000 1.648 37 H HN 1.083 nan 8.280 nan 0.000 0.529 38 D N 2.775 123.249 120.400 0.124 0.000 2.760 38 D HA -0.116 4.524 4.640 -0.000 0.000 0.244 38 D C -2.518 173.833 176.300 0.086 0.000 1.123 38 D CA 0.037 53.976 54.000 -0.101 0.000 0.719 38 D CB -0.870 39.599 40.800 -0.552 0.000 1.045 38 D HN 0.404 nan 8.370 nan 0.000 0.426 39 P HA 0.348 nan 4.420 nan 0.000 0.274 39 P C -0.088 177.343 177.300 0.218 0.000 1.231 39 P CA -0.385 62.807 63.100 0.153 0.000 0.790 39 P CB 1.813 33.552 31.700 0.065 0.000 0.951 40 V N 3.320 123.429 119.914 0.325 0.000 3.087 40 V HA 0.571 4.691 4.120 -0.000 0.000 0.306 40 V C -0.565 175.847 176.094 0.529 0.000 1.187 40 V CA -0.744 61.831 62.300 0.459 0.000 0.999 40 V CB 2.349 34.449 31.823 0.462 0.000 1.049 40 V HN 0.541 nan 8.190 nan 0.000 0.431 41 M N 2.501 122.414 119.600 0.522 0.000 2.622 41 M HA 0.667 5.147 4.480 -0.000 0.000 0.276 41 M C -0.871 175.650 176.300 0.369 0.000 1.265 41 M CA -0.397 55.175 55.300 0.454 0.000 0.850 41 M CB 2.690 35.512 32.600 0.370 0.000 1.720 41 M HN 0.690 nan 8.290 nan 0.000 0.465 42 T N 0.024 114.887 114.554 0.514 0.000 2.739 42 T HA 0.607 4.957 4.350 -0.000 0.000 0.303 42 T C -2.105 172.815 174.700 0.368 0.000 1.389 42 T CA -0.722 61.651 62.100 0.455 0.000 1.001 42 T CB 2.309 71.492 68.868 0.526 0.000 1.436 42 T HN 0.751 nan 8.240 nan 0.000 0.500 43 R N 1.396 121.999 120.500 0.172 0.000 2.628 43 R HA 0.601 4.941 4.340 -0.000 0.000 0.288 43 R C -1.387 174.945 176.300 0.054 0.000 0.980 43 R CA -0.559 55.449 56.100 -0.153 0.000 0.891 43 R CB 1.590 31.378 30.300 -0.852 0.000 1.188 43 R HN 0.674 nan 8.270 nan 0.000 0.450 44 E N 3.260 123.511 120.200 0.086 0.000 2.191 44 E HA 0.379 4.729 4.350 -0.000 0.000 0.263 44 E C 0.128 176.728 176.600 -0.000 0.000 0.881 44 E CA 0.082 56.566 56.400 0.141 0.000 0.757 44 E CB 1.416 31.244 29.700 0.213 0.000 1.147 44 E HN 0.870 nan 8.360 nan 0.000 0.414 45 G N 5.075 113.857 108.800 -0.031 0.000 2.634 45 G HA2 -0.338 3.622 3.960 -0.000 0.000 0.318 45 G HA3 -0.338 3.622 3.960 -0.000 0.000 0.318 45 G C 0.420 175.211 174.900 -0.181 0.000 1.207 45 G CA 0.526 45.581 45.100 -0.075 0.000 0.987 45 G HN 0.681 nan 8.290 nan 0.000 0.547 46 D N 1.179 121.468 120.400 -0.184 0.000 2.424 46 D HA 0.363 5.003 4.640 -0.000 0.000 0.220 46 D C 0.721 176.803 176.300 -0.362 0.000 1.150 46 D CA 1.085 54.931 54.000 -0.257 0.000 0.831 46 D CB 0.517 41.232 40.800 -0.141 0.000 0.981 46 D HN 0.524 nan 8.370 nan 0.000 0.500 47 T N -0.980 113.341 114.554 -0.388 0.000 2.824 47 T HA 0.433 4.783 4.350 -0.000 0.000 0.282 47 T C -0.908 173.487 174.700 -0.508 0.000 0.993 47 T CA -0.651 61.209 62.100 -0.399 0.000 0.967 47 T CB 0.853 69.558 68.868 -0.270 0.000 0.960 47 T HN -0.099 nan 8.240 nan 0.000 0.441 48 W N 3.278 124.373 121.300 -0.341 0.000 2.303 48 W HA 0.634 5.294 4.660 0.000 0.000 0.334 48 W C -0.728 175.653 176.519 -0.229 0.000 1.197 48 W CA -0.575 56.633 57.345 -0.228 0.000 1.262 48 W CB 0.660 29.910 29.460 -0.350 0.000 1.153 48 W HN 0.572 nan 8.180 nan 0.000 0.596 49 Y N 2.187 122.748 120.300 0.436 0.000 2.457 49 Y HA 0.516 5.066 4.550 -0.000 0.000 0.343 49 Y C -0.646 175.466 175.900 0.353 0.000 0.994 49 Y CA -1.346 56.963 58.100 0.348 0.000 1.031 49 Y CB 1.713 40.261 38.460 0.148 0.000 1.246 49 Y HN 0.200 nan 8.280 nan 0.000 0.449 50 L N 3.691 125.044 121.223 0.218 0.000 2.362 50 L HA 0.771 5.111 4.340 -0.000 0.000 0.275 50 L C -2.092 174.759 176.870 -0.031 0.000 0.998 50 L CA -0.711 54.152 54.840 0.039 0.000 0.820 50 L CB 0.764 42.441 42.059 -0.637 0.000 1.270 50 L HN 0.385 nan 8.230 nan 0.000 0.415 51 F N 2.966 123.047 119.950 0.219 0.000 2.520 51 F HA 0.757 5.284 4.527 -0.000 0.000 0.322 51 F C 0.329 176.254 175.800 0.207 0.000 1.103 51 F CA -0.482 57.655 58.000 0.228 0.000 0.926 51 F CB 2.199 41.344 39.000 0.243 0.000 1.154 51 F HN 0.546 nan 8.300 nan 0.000 0.453 52 S N 0.872 116.788 115.700 0.359 0.000 2.570 52 S HA 0.538 5.008 4.470 -0.000 0.000 0.286 52 S C -0.616 174.155 174.600 0.286 0.000 1.099 52 S CA -0.569 57.805 58.200 0.291 0.000 0.913 52 S CB 1.277 64.644 63.200 0.277 0.000 1.085 52 S HN 0.589 nan 8.310 nan 0.000 0.480 53 T N 3.062 117.780 114.554 0.274 0.000 2.891 53 T HA 0.498 4.848 4.350 -0.000 0.000 0.296 53 T C 0.541 175.404 174.700 0.272 0.000 1.025 53 T CA 1.144 63.421 62.100 0.296 0.000 1.149 53 T CB -0.184 68.848 68.868 0.274 0.000 1.007 53 T HN 1.202 nan 8.240 nan 0.000 0.528 54 G N 4.100 113.064 108.800 0.273 0.000 2.341 54 G HA2 0.345 4.305 3.960 -0.000 0.000 0.293 54 G HA3 0.345 4.305 3.960 -0.000 0.000 0.293 54 G C -3.425 171.460 174.900 -0.025 0.000 1.298 54 G CA -1.223 43.980 45.100 0.171 0.000 0.868 54 G HN 0.432 nan 8.290 nan 0.000 0.540 55 P HA 0.321 nan 4.420 nan 0.000 0.260 55 P C 1.022 178.286 177.300 -0.060 0.000 1.207 55 P CA 1.894 64.830 63.100 -0.272 0.000 0.780 55 P CB 0.561 32.082 31.700 -0.299 0.000 0.789 56 G N 4.179 112.964 108.800 -0.025 0.000 2.168 56 G HA2 -0.272 3.688 3.960 -0.000 0.000 0.257 56 G HA3 -0.272 3.688 3.960 -0.000 0.000 0.257 56 G C 0.274 175.215 174.900 0.067 0.000 0.997 56 G CA -0.228 44.899 45.100 0.045 0.000 0.708 56 G HN 0.600 nan 8.290 nan 0.000 0.520 57 I N -0.763 119.855 120.570 0.080 0.000 8.455 57 I HA -0.165 4.005 4.170 -0.000 0.000 0.126 57 I C 0.633 176.804 176.117 0.090 0.000 1.855 57 I CA 1.250 62.626 61.300 0.128 0.000 2.041 57 I CB -2.208 35.879 38.000 0.144 0.000 3.831 57 I HN 0.337 nan 8.210 nan 0.000 0.170 58 T N 7.825 122.449 114.554 0.117 0.000 2.817 58 T HA 0.699 5.049 4.350 -0.000 0.000 0.293 58 T C 0.540 175.209 174.700 -0.052 0.000 0.964 58 T CA -0.404 61.718 62.100 0.037 0.000 1.085 58 T CB 1.243 70.173 68.868 0.103 0.000 0.921 58 T HN 0.347 nan 8.240 nan 0.000 0.502 59 I N 3.107 123.506 120.570 -0.285 0.000 2.436 59 I HA 0.439 4.609 4.170 -0.000 0.000 0.289 59 I C -0.996 174.861 176.117 -0.434 0.000 1.010 59 I CA -0.995 60.077 61.300 -0.379 0.000 1.098 59 I CB 1.320 39.114 38.000 -0.344 0.000 1.266 59 I HN 0.569 nan 8.210 nan 0.000 0.434 60 Y N 3.130 123.345 120.300 -0.141 0.000 2.549 60 Y HA 0.612 5.162 4.550 -0.000 0.000 0.339 60 Y C 0.397 176.411 175.900 0.189 0.000 1.053 60 Y CA -0.744 57.383 58.100 0.045 0.000 1.105 60 Y CB 2.199 40.701 38.460 0.069 0.000 1.258 60 Y HN 0.555 nan 8.280 nan 0.000 0.478 61 S N 0.325 116.225 115.700 0.333 0.000 2.568 61 S HA 0.881 5.351 4.470 -0.000 0.000 0.293 61 S C -0.795 173.761 174.600 -0.074 0.000 1.089 61 S CA -0.699 57.472 58.200 -0.049 0.000 0.945 61 S CB 2.041 64.987 63.200 -0.423 0.000 1.077 61 S HN 0.658 nan 8.310 nan 0.000 0.485 62 S N 0.011 115.466 115.700 -0.408 0.000 2.547 62 S HA 0.465 4.935 4.470 -0.000 0.000 0.270 62 S C -0.586 173.817 174.600 -0.327 0.000 1.150 62 S CA -0.793 57.061 58.200 -0.577 0.000 0.850 62 S CB 1.438 63.760 63.200 -1.464 0.000 1.118 62 S HN 0.767 nan 8.310 nan 0.000 0.461 63 K N 0.895 121.151 120.400 -0.239 0.000 2.374 63 K HA 0.146 4.466 4.320 -0.000 0.000 0.196 63 K C -0.241 176.350 176.600 -0.015 0.000 1.023 63 K CA 0.523 56.763 56.287 -0.080 0.000 1.103 63 K CB 0.195 32.636 32.500 -0.099 0.000 0.848 63 K HN 0.684 nan 8.250 nan 0.000 0.528 64 D N -0.839 119.434 120.400 -0.212 0.000 2.562 64 D HA 0.063 4.703 4.640 -0.000 0.000 0.246 64 D C 0.153 176.155 176.300 -0.495 0.000 1.347 64 D CA -0.411 53.430 54.000 -0.266 0.000 0.800 64 D CB 0.160 40.844 40.800 -0.194 0.000 1.111 64 D HN -0.096 nan 8.370 nan 0.000 0.508 65 R N -0.764 119.256 120.500 -0.800 0.000 4.016 65 R HA -0.170 4.170 4.340 -0.000 0.000 0.385 65 R C 0.336 176.463 176.300 -0.289 0.000 1.158 65 R CA 1.064 56.715 56.100 -0.749 0.000 1.117 65 R CB -2.060 27.761 30.300 -0.798 0.000 1.635 65 R HN 0.304 nan 8.270 nan 0.000 0.560 66 V N -0.675 119.002 119.914 -0.396 0.000 2.996 66 V HA 0.076 4.196 4.120 -0.000 0.000 0.235 66 V C 0.623 176.590 176.094 -0.211 0.000 1.205 66 V CA 0.583 62.791 62.300 -0.152 0.000 1.225 66 V CB 0.207 31.941 31.823 -0.150 0.000 0.995 66 V HN 0.183 nan 8.190 nan 0.000 0.484 67 N N 0.494 118.975 118.700 -0.366 0.000 2.439 67 N HA 0.281 5.021 4.740 -0.000 0.000 0.249 67 N C -1.596 173.709 175.510 -0.341 0.000 1.003 67 N CA -0.071 52.840 53.050 -0.232 0.000 0.942 67 N CB 1.060 39.448 38.487 -0.165 0.000 1.115 67 N HN 0.337 nan 8.380 nan 0.000 0.505 68 W N 1.837 123.125 121.300 -0.020 0.000 2.632 68 W HA 0.433 5.093 4.660 -0.000 0.000 0.328 68 W C 0.628 177.206 176.519 0.099 0.000 1.044 68 W CA -1.002 56.354 57.345 0.018 0.000 1.225 68 W CB 1.550 30.986 29.460 -0.041 0.000 1.396 68 W HN 0.293 nan 8.180 nan 0.000 0.499 69 R N 2.070 122.795 120.500 0.376 0.000 2.740 69 R HA 0.529 4.869 4.340 -0.000 0.000 0.282 69 R C -1.155 175.374 176.300 0.382 0.000 0.969 69 R CA -1.029 55.267 56.100 0.325 0.000 0.918 69 R CB 1.304 31.697 30.300 0.156 0.000 1.175 69 R HN 0.530 nan 8.270 nan 0.000 0.464 70 Y N 1.586 121.986 120.300 0.166 0.000 2.712 70 Y HA -0.029 4.520 4.550 -0.000 0.000 0.333 70 Y C 0.694 176.563 175.900 -0.052 0.000 1.225 70 Y CA 1.228 59.274 58.100 -0.090 0.000 1.499 70 Y CB 1.452 39.843 38.460 -0.114 0.000 1.288 70 Y HN 0.867 nan 8.280 nan 0.000 0.575 71 S N 1.933 117.263 115.700 -0.617 0.000 2.655 71 S HA 0.170 4.640 4.470 -0.000 0.000 0.231 71 S C -0.563 173.634 174.600 -0.670 0.000 1.044 71 S CA 0.770 58.713 58.200 -0.428 0.000 0.910 71 S CB -0.026 63.081 63.200 -0.155 0.000 0.833 71 S HN 0.893 nan 8.310 nan 0.000 0.581 72 D N -0.977 118.852 120.400 -0.950 0.000 2.769 72 D HA 0.290 4.930 4.640 -0.000 0.000 0.309 72 D C -1.862 174.204 176.300 -0.389 0.000 1.315 72 D CA -0.555 53.118 54.000 -0.545 0.000 0.780 72 D CB 0.848 41.602 40.800 -0.077 0.000 1.312 72 D HN 0.390 nan 8.370 nan 0.000 0.437 73 R N 0.579 121.047 120.500 -0.053 0.000 2.494 73 R HA 0.861 5.201 4.340 -0.000 0.000 0.305 73 R C 0.267 176.556 176.300 -0.019 0.000 0.959 73 R CA -0.545 55.556 56.100 0.002 0.000 0.864 73 R CB 1.795 32.146 30.300 0.085 0.000 1.159 73 R HN 0.300 nan 8.270 nan 0.000 0.446 74 A N 3.677 126.394 122.820 -0.171 0.000 1.865 74 A HA -0.047 4.273 4.320 -0.000 0.000 0.217 74 A C 0.183 177.497 177.584 -0.449 0.000 1.191 74 A CA 0.862 52.553 52.037 -0.576 0.000 0.623 74 A CB -0.461 17.965 19.000 -0.956 0.000 0.826 74 A HN 0.595 nan 8.150 nan 0.000 0.444 75 F N -1.390 118.423 119.950 -0.227 0.000 2.410 75 F HA 0.535 5.062 4.527 -0.000 0.000 0.349 75 F C 1.359 177.118 175.800 -0.068 0.000 1.117 75 F CA -0.184 57.728 58.000 -0.147 0.000 1.104 75 F CB 1.415 40.284 39.000 -0.218 0.000 1.122 75 F HN 0.197 nan 8.300 nan 0.000 0.483 76 A N 2.173 125.063 122.820 0.118 0.000 1.902 76 A HA -0.125 4.195 4.320 -0.000 0.000 0.217 76 A C 1.877 179.510 177.584 0.082 0.000 1.181 76 A CA 2.487 54.579 52.037 0.092 0.000 0.623 76 A CB -0.806 18.240 19.000 0.076 0.000 0.818 76 A HN 0.796 nan 8.150 nan 0.000 0.443 77 T N -2.815 111.797 114.554 0.096 0.000 3.422 77 T HA 0.433 4.783 4.350 -0.000 0.000 0.192 77 T C 0.352 175.067 174.700 0.024 0.000 0.857 77 T CA 0.371 62.503 62.100 0.052 0.000 1.400 77 T CB -0.061 68.829 68.868 0.037 0.000 1.864 77 T HN 0.655 nan 8.240 nan 0.000 0.415 78 E N 0.924 121.100 120.200 -0.040 0.000 2.437 78 E HA 0.531 4.881 4.350 -0.000 0.000 0.280 78 E C -3.350 172.930 176.600 -0.534 0.000 1.044 78 E CA -2.439 53.780 56.400 -0.300 0.000 0.826 78 E CB 0.762 30.400 29.700 -0.104 0.000 1.358 78 E HN 0.140 nan 8.360 nan 0.000 0.459 79 P HA -0.008 nan 4.420 nan 0.000 0.266 79 P C 0.874 177.776 177.300 -0.663 0.000 1.195 79 P CA 0.245 62.743 63.100 -1.003 0.000 0.768 79 P CB 0.647 31.372 31.700 -1.626 0.000 0.838 80 T N -1.101 113.279 114.554 -0.290 0.000 2.803 80 T HA -0.161 4.189 4.350 -0.000 0.000 0.269 80 T C 1.221 175.860 174.700 -0.103 0.000 1.052 80 T CA 0.929 62.966 62.100 -0.104 0.000 1.136 80 T CB -0.728 68.180 68.868 0.066 0.000 0.864 80 T HN 0.631 nan 8.240 nan 0.000 0.467 81 W N 1.093 122.337 121.300 -0.092 0.000 3.256 81 W HA 0.682 5.342 4.660 -0.000 0.000 0.269 81 W C 1.784 178.195 176.519 -0.181 0.000 1.310 81 W CA -0.224 57.058 57.345 -0.104 0.000 1.673 81 W CB -0.679 28.737 29.460 -0.072 0.000 1.115 81 W HN 0.358 nan 8.180 nan 0.000 0.686 82 A N 2.345 124.773 122.820 -0.653 0.000 1.898 82 A HA -0.169 4.151 4.320 -0.000 0.000 0.216 82 A C 2.144 179.458 177.584 -0.449 0.000 1.181 82 A CA 1.539 53.051 52.037 -0.875 0.000 0.620 82 A CB -0.630 17.459 19.000 -1.518 0.000 0.819 82 A HN 0.228 nan 8.150 nan 0.000 0.442 83 K N -0.779 119.460 120.400 -0.268 0.000 2.209 83 K HA -0.110 4.210 4.320 -0.000 0.000 0.204 83 K C 2.298 178.881 176.600 -0.029 0.000 1.048 83 K CA 0.887 57.125 56.287 -0.082 0.000 0.940 83 K CB -0.141 32.347 32.500 -0.021 0.000 0.729 83 K HN 0.353 nan 8.250 nan 0.000 0.451 84 R N 1.032 121.529 120.500 -0.005 0.000 2.073 84 R HA -0.107 4.233 4.340 -0.000 0.000 0.234 84 R C 2.034 178.351 176.300 0.028 0.000 1.134 84 R CA 1.326 57.444 56.100 0.031 0.000 0.952 84 R CB -0.245 30.099 30.300 0.073 0.000 0.850 84 R HN 0.011 nan 8.270 nan 0.000 0.433 85 V N -0.343 119.602 119.914 0.051 0.000 2.379 85 V HA -0.089 4.031 4.120 -0.000 0.000 0.245 85 V C 1.221 177.309 176.094 -0.009 0.000 1.044 85 V CA 1.634 63.956 62.300 0.035 0.000 1.036 85 V CB -0.098 31.791 31.823 0.110 0.000 0.664 85 V HN 0.266 nan 8.190 nan 0.000 0.453 86 S N -0.550 115.131 115.700 -0.032 0.000 2.389 86 S HA 0.386 4.856 4.470 -0.000 0.000 0.201 86 S C -1.907 172.717 174.600 0.039 0.000 1.422 86 S CA -1.146 57.051 58.200 -0.006 0.000 1.216 86 S CB 1.394 64.586 63.200 -0.013 0.000 1.130 86 S HN 0.125 nan 8.310 nan 0.000 0.465 87 P HA -0.095 nan 4.420 nan 0.000 0.219 87 P C 1.132 178.473 177.300 0.068 0.000 1.146 87 P CA 1.018 64.145 63.100 0.044 0.000 0.808 87 P CB 0.028 31.747 31.700 0.032 0.000 0.779 88 S N -2.393 113.353 115.700 0.077 0.000 2.634 88 S HA 0.086 4.556 4.470 -0.000 0.000 0.221 88 S C 0.384 175.039 174.600 0.092 0.000 0.952 88 S CA -0.713 57.533 58.200 0.076 0.000 0.930 88 S CB -1.398 61.844 63.200 0.069 0.000 0.780 88 S HN -0.070 nan 8.310 nan 0.000 0.498 89 F N 4.694 124.616 119.950 -0.046 0.000 2.579 89 F HA 0.045 4.572 4.527 -0.000 0.000 0.397 89 F C 0.864 176.650 175.800 -0.024 0.000 1.027 89 F CA -0.184 57.771 58.000 -0.076 0.000 1.217 89 F CB 0.551 39.473 39.000 -0.130 0.000 0.986 89 F HN 0.311 nan 8.300 nan 0.000 0.551 90 D N 2.542 122.548 120.400 -0.656 0.000 2.349 90 D HA 0.213 4.853 4.640 -0.000 0.000 0.214 90 D C 1.524 177.567 176.300 -0.428 0.000 1.063 90 D CA 0.560 54.336 54.000 -0.374 0.000 0.847 90 D CB 0.108 40.824 40.800 -0.139 0.000 0.933 90 D HN 0.844 nan 8.370 nan 0.000 0.513 91 G N -0.253 107.877 108.800 -1.116 0.000 2.213 91 G HA2 -0.234 3.726 3.960 -0.000 0.000 0.236 91 G HA3 -0.234 3.726 3.960 -0.000 0.000 0.236 91 G C -0.034 174.622 174.900 -0.407 0.000 0.991 91 G CA -0.179 44.578 45.100 -0.573 0.000 0.629 91 G HN 0.548 nan 8.290 nan 0.000 0.517 92 H N 0.500 119.282 119.070 -0.481 0.000 2.604 92 H HA 0.500 5.056 4.556 -0.000 0.000 0.306 92 H C 0.325 175.715 175.328 0.104 0.000 1.075 92 H CA -0.293 55.721 56.048 -0.057 0.000 1.357 92 H CB 1.114 30.937 29.762 0.102 0.000 1.426 92 H HN 0.148 nan 8.280 nan 0.000 0.470 93 L N 3.376 124.769 121.223 0.284 0.000 2.334 93 L HA 0.190 4.530 4.340 -0.000 0.000 0.277 93 L C -0.492 176.687 176.870 0.514 0.000 1.075 93 L CA -0.736 54.290 54.840 0.310 0.000 0.804 93 L CB 0.892 43.043 42.059 0.155 0.000 1.174 93 L HN 0.450 nan 8.230 nan 0.000 0.438 94 W N 1.137 122.587 121.300 0.250 0.000 2.570 94 W HA 0.555 5.215 4.660 -0.000 0.000 0.337 94 W C 0.316 176.997 176.519 0.269 0.000 1.067 94 W CA -1.645 55.843 57.345 0.239 0.000 1.229 94 W CB 0.953 30.541 29.460 0.214 0.000 1.355 94 W HN 0.675 nan 8.180 nan 0.000 0.555 95 A N 2.936 126.027 122.820 0.451 0.000 2.091 95 A HA -0.146 4.174 4.320 -0.000 0.000 0.270 95 A C -2.262 175.563 177.584 0.401 0.000 1.368 95 A CA -0.123 52.117 52.037 0.340 0.000 0.745 95 A CB -1.768 17.494 19.000 0.437 0.000 1.173 95 A HN 0.229 nan 8.150 nan 0.000 0.322 96 P HA 0.534 nan 4.420 nan 0.000 0.276 96 P C -0.373 177.151 177.300 0.373 0.000 1.244 96 P CA -0.095 63.231 63.100 0.377 0.000 0.801 96 P CB 0.945 32.853 31.700 0.346 0.000 1.006 97 D N 0.179 120.803 120.400 0.374 0.000 2.619 97 D HA 0.533 5.173 4.640 -0.000 0.000 0.241 97 D C -1.340 175.169 176.300 0.349 0.000 1.087 97 D CA -0.525 53.703 54.000 0.380 0.000 0.851 97 D CB 1.020 42.023 40.800 0.337 0.000 1.474 97 D HN 0.095 nan 8.370 nan 0.000 0.478 98 I N 3.647 124.396 120.570 0.299 0.000 2.404 98 I HA 0.514 4.684 4.170 -0.000 0.000 0.293 98 I C -1.974 174.434 176.117 0.486 0.000 0.992 98 I CA -0.624 60.810 61.300 0.223 0.000 1.149 98 I CB 1.040 38.916 38.000 -0.207 0.000 1.315 98 I HN 0.352 nan 8.210 nan 0.000 0.446 99 Y N 6.226 126.753 120.300 0.378 0.000 2.433 99 Y HA 0.492 5.042 4.550 -0.000 0.000 0.337 99 Y C -1.111 174.983 175.900 0.323 0.000 1.026 99 Y CA -0.587 57.719 58.100 0.344 0.000 1.037 99 Y CB 1.597 40.238 38.460 0.302 0.000 1.245 99 Y HN 0.540 nan 8.280 nan 0.000 0.443 100 Q N 4.856 124.505 119.800 -0.252 0.000 2.257 100 Q HA 0.287 4.626 4.340 -0.000 0.000 0.255 100 Q C -1.492 174.328 176.000 -0.299 0.000 0.920 100 Q CA -0.553 55.092 55.803 -0.264 0.000 0.927 100 Q CB 1.701 30.263 28.738 -0.294 0.000 1.229 100 Q HN 0.765 nan 8.270 nan 0.000 0.433 101 H N 1.607 120.595 119.070 -0.136 0.000 3.149 101 H HA 0.144 4.700 4.556 -0.000 0.000 0.334 101 H C -1.147 174.209 175.328 0.047 0.000 1.000 101 H CA -0.428 55.595 56.048 -0.041 0.000 1.415 101 H CB 0.610 30.364 29.762 -0.013 0.000 1.819 101 H HN 0.597 nan 8.280 nan 0.000 0.486 102 K N 4.087 124.268 120.400 -0.364 0.000 3.156 102 K HA -0.253 4.067 4.320 -0.000 0.000 0.266 102 K C 0.946 177.498 176.600 -0.080 0.000 0.966 102 K CA 1.065 57.221 56.287 -0.218 0.000 0.719 102 K CB -1.504 30.874 32.500 -0.202 0.000 1.333 102 K HN 1.179 nan 8.250 nan 0.000 0.468 103 G N -0.985 107.743 108.800 -0.120 0.000 2.225 103 G HA2 -0.313 3.647 3.960 -0.000 0.000 0.254 103 G HA3 -0.313 3.647 3.960 -0.000 0.000 0.254 103 G C 0.151 174.966 174.900 -0.142 0.000 0.988 103 G CA 0.474 45.503 45.100 -0.118 0.000 0.625 103 G HN 0.265 nan 8.290 nan 0.000 0.527 104 L N -0.540 120.624 121.223 -0.098 0.000 2.313 104 L HA 0.806 5.146 4.340 -0.000 0.000 0.268 104 L C -0.237 176.534 176.870 -0.165 0.000 1.010 104 L CA -1.326 53.470 54.840 -0.074 0.000 0.814 104 L CB 1.324 43.367 42.059 -0.025 0.000 1.304 104 L HN -0.027 nan 8.230 nan 0.000 0.441 105 F N 0.329 120.280 119.950 0.001 0.000 2.388 105 F HA 0.392 4.919 4.527 -0.000 0.000 0.358 105 F C -0.547 175.343 175.800 0.150 0.000 1.122 105 F CA -0.444 57.635 58.000 0.131 0.000 1.056 105 F CB 0.750 39.786 39.000 0.060 0.000 1.155 105 F HN 0.128 nan 8.300 nan 0.000 0.461 106 Y N 4.147 124.651 120.300 0.341 0.000 2.367 106 Y HA 0.464 5.014 4.550 -0.000 0.000 0.342 106 Y C -0.358 175.667 175.900 0.209 0.000 0.979 106 Y CA -0.973 57.264 58.100 0.229 0.000 1.161 106 Y CB 1.260 39.847 38.460 0.212 0.000 1.155 106 Y HN 0.388 nan 8.280 nan 0.000 0.503 107 L N 5.817 127.161 121.223 0.202 0.000 2.295 107 L HA 0.487 4.827 4.340 -0.000 0.000 0.281 107 L C -1.568 175.340 176.870 0.063 0.000 1.018 107 L CA -0.893 54.007 54.840 0.101 0.000 0.841 107 L CB -0.282 41.700 42.059 -0.128 0.000 1.218 107 L HN 0.401 nan 8.230 nan 0.000 0.424 108 Y N 5.129 125.569 120.300 0.234 0.000 2.301 108 Y HA 0.528 5.078 4.550 -0.000 0.000 0.325 108 Y C -0.231 175.815 175.900 0.244 0.000 1.203 108 Y CA 0.120 58.319 58.100 0.166 0.000 1.255 108 Y CB 0.923 39.446 38.460 0.105 0.000 1.232 108 Y HN 0.606 nan 8.280 nan 0.000 0.501 109 Y N -2.377 118.118 120.300 0.324 0.000 2.609 109 Y HA 0.782 5.332 4.550 -0.000 0.000 0.336 109 Y C -1.286 174.766 175.900 0.253 0.000 1.129 109 Y CA -1.679 56.582 58.100 0.269 0.000 1.040 109 Y CB 1.044 39.630 38.460 0.210 0.000 1.310 109 Y HN 0.369 nan 8.280 nan 0.000 0.460 110 S N 1.387 117.325 115.700 0.396 0.000 2.473 110 S HA 0.680 5.150 4.470 -0.000 0.000 0.307 110 S C -1.161 173.514 174.600 0.125 0.000 1.094 110 S CA -0.810 57.537 58.200 0.245 0.000 1.070 110 S CB 1.686 65.067 63.200 0.301 0.000 1.019 110 S HN 0.576 nan 8.310 nan 0.000 0.480 111 V N 2.682 122.607 119.914 0.018 0.000 2.398 111 V HA 0.795 4.915 4.120 -0.000 0.000 0.286 111 V C 0.183 176.108 176.094 -0.280 0.000 1.026 111 V CA 0.020 62.205 62.300 -0.190 0.000 0.868 111 V CB 1.486 33.135 31.823 -0.291 0.000 0.982 111 V HN 0.918 nan 8.190 nan 0.000 0.443 112 S N 3.118 118.521 115.700 -0.496 0.000 2.757 112 S HA 0.934 5.404 4.470 -0.000 0.000 0.285 112 S C -1.459 172.855 174.600 -0.477 0.000 1.196 112 S CA 0.152 58.007 58.200 -0.575 0.000 0.856 112 S CB 1.932 64.586 63.200 -0.910 0.000 1.212 112 S HN 1.261 nan 8.310 nan 0.000 0.516 113 A N 0.915 123.542 122.820 -0.323 0.000 2.488 113 A HA 0.740 5.060 4.320 -0.000 0.000 0.298 113 A C -1.472 176.180 177.584 0.112 0.000 1.044 113 A CA -0.549 51.426 52.037 -0.103 0.000 0.693 113 A CB 0.429 19.440 19.000 0.017 0.000 1.272 113 A HN 0.556 nan 8.150 nan 0.000 0.402 114 F N 1.649 121.803 119.950 0.341 0.000 2.608 114 F HA 0.385 4.912 4.527 -0.000 0.000 0.380 114 F C 1.718 177.653 175.800 0.224 0.000 1.083 114 F CA 2.030 60.247 58.000 0.361 0.000 1.266 114 F CB 0.624 39.754 39.000 0.218 0.000 1.076 114 F HN 1.254 nan 8.300 nan 0.000 0.574 115 G N 1.979 111.024 108.800 0.409 0.000 2.184 115 G HA2 -0.282 3.678 3.960 -0.000 0.000 0.264 115 G HA3 -0.282 3.678 3.960 -0.000 0.000 0.264 115 G C 0.192 175.312 174.900 0.366 0.000 0.975 115 G CA 0.055 45.317 45.100 0.270 0.000 0.642 115 G HN 0.567 nan 8.290 nan 0.000 0.536 116 K N -0.275 120.362 120.400 0.394 0.000 2.400 116 K HA 0.487 4.807 4.320 -0.000 0.000 0.246 116 K C 0.244 176.942 176.600 0.165 0.000 0.995 116 K CA -0.474 56.020 56.287 0.346 0.000 0.840 116 K CB 1.027 33.630 32.500 0.172 0.000 1.293 116 K HN 0.125 nan 8.250 nan 0.000 0.445 117 N N -0.459 118.150 118.700 -0.152 0.000 2.273 117 N HA -0.044 4.696 4.740 -0.000 0.000 0.231 117 N C -0.473 174.874 175.510 -0.272 0.000 1.134 117 N CA -0.278 52.465 53.050 -0.512 0.000 0.856 117 N CB 0.069 37.756 38.487 -1.334 0.000 1.068 117 N HN 0.521 nan 8.380 nan 0.000 0.510 118 T N -0.952 113.524 114.554 -0.130 0.000 3.162 118 T HA 0.396 4.746 4.350 -0.000 0.000 0.264 118 T C -0.246 174.401 174.700 -0.089 0.000 0.959 118 T CA -0.324 61.720 62.100 -0.094 0.000 1.118 118 T CB -0.522 68.319 68.868 -0.045 0.000 0.979 118 T HN 0.084 nan 8.240 nan 0.000 0.679 119 S N 1.240 116.888 115.700 -0.087 0.000 2.579 119 S HA 0.875 5.345 4.470 -0.000 0.000 0.272 119 S C -0.884 173.713 174.600 -0.006 0.000 1.141 119 S CA -0.952 57.216 58.200 -0.053 0.000 0.843 119 S CB 1.995 65.177 63.200 -0.030 0.000 1.122 119 S HN 1.149 nan 8.310 nan 0.000 0.468 120 A N 1.373 124.215 122.820 0.037 0.000 2.574 120 A HA 0.813 5.133 4.320 -0.000 0.000 0.297 120 A C -1.600 176.020 177.584 0.060 0.000 1.062 120 A CA -0.600 51.454 52.037 0.028 0.000 0.686 120 A CB 0.860 19.861 19.000 0.003 0.000 1.285 120 A HN 0.717 nan 8.150 nan 0.000 0.403 121 I N 1.801 122.351 120.570 -0.034 0.000 2.354 121 I HA 0.549 4.719 4.170 -0.000 0.000 0.292 121 I C 0.861 176.880 176.117 -0.162 0.000 0.989 121 I CA -0.159 61.108 61.300 -0.056 0.000 1.188 121 I CB 1.936 39.917 38.000 -0.031 0.000 1.342 121 I HN 0.778 nan 8.210 nan 0.000 0.457 122 G N 4.597 113.147 108.800 -0.417 0.000 2.597 122 G HA2 0.667 4.627 3.960 -0.000 0.000 0.317 122 G HA3 0.667 4.627 3.960 -0.000 0.000 0.317 122 G C -1.548 173.017 174.900 -0.558 0.000 1.230 122 G CA -0.541 44.269 45.100 -0.484 0.000 0.996 122 G HN 0.386 nan 8.290 nan 0.000 0.490 123 V N -0.667 119.158 119.914 -0.148 0.000 2.686 123 V HA 0.776 4.896 4.120 -0.000 0.000 0.306 123 V C -0.626 175.585 176.094 0.195 0.000 1.065 123 V CA -0.392 61.839 62.300 -0.114 0.000 0.894 123 V CB 2.042 33.616 31.823 -0.415 0.000 1.004 123 V HN 0.967 nan 8.190 nan 0.000 0.424 124 T N 5.044 119.744 114.554 0.243 0.000 2.887 124 T HA 0.787 5.137 4.350 -0.000 0.000 0.288 124 T C -1.403 173.428 174.700 0.219 0.000 1.021 124 T CA -0.351 61.873 62.100 0.207 0.000 1.000 124 T CB 1.516 70.448 68.868 0.107 0.000 1.034 124 T HN 0.665 nan 8.240 nan 0.000 0.467 125 V N 5.174 125.194 119.914 0.177 0.000 2.656 125 V HA 0.651 4.771 4.120 -0.000 0.000 0.307 125 V C -0.357 175.663 176.094 -0.124 0.000 1.051 125 V CA -1.003 61.284 62.300 -0.022 0.000 0.893 125 V CB 2.057 33.693 31.823 -0.312 0.000 0.999 125 V HN 0.863 nan 8.190 nan 0.000 0.426 126 N N 2.535 121.022 118.700 -0.356 0.000 2.229 126 N HA 0.373 5.113 4.740 -0.000 0.000 0.298 126 N C 0.539 175.869 175.510 -0.299 0.000 1.114 126 N CA -0.694 51.941 53.050 -0.691 0.000 0.776 126 N CB 2.727 40.168 38.487 -1.743 0.000 1.501 126 N HN 0.743 nan 8.380 nan 0.000 0.474 127 K N -0.285 119.967 120.400 -0.247 0.000 2.459 127 K HA 0.079 4.399 4.320 -0.000 0.000 0.193 127 K C 0.318 176.964 176.600 0.077 0.000 1.030 127 K CA 0.340 56.600 56.287 -0.045 0.000 1.026 127 K CB 0.269 32.731 32.500 -0.063 0.000 0.809 127 K HN 0.415 nan 8.250 nan 0.000 0.504 128 T N -0.242 114.231 114.554 -0.134 0.000 2.769 128 T HA 0.406 4.756 4.350 -0.000 0.000 0.306 128 T C -0.448 173.906 174.700 -0.578 0.000 1.400 128 T CA -0.814 61.150 62.100 -0.225 0.000 1.007 128 T CB 1.269 70.095 68.868 -0.070 0.000 1.392 128 T HN 0.053 nan 8.240 nan 0.000 0.500 129 L N 1.399 122.195 121.223 -0.712 0.000 2.664 129 L HA 0.384 4.724 4.340 -0.000 0.000 0.233 129 L C 0.821 177.436 176.870 -0.425 0.000 1.113 129 L CA -0.167 54.244 54.840 -0.714 0.000 0.896 129 L CB 0.110 41.294 42.059 -1.458 0.000 1.163 129 L HN 0.482 nan 8.230 nan 0.000 0.497 130 N N 1.992 120.555 118.700 -0.229 0.000 2.405 130 N HA 0.088 4.828 4.740 -0.000 0.000 0.260 130 N C -1.832 173.404 175.510 -0.456 0.000 1.152 130 N CA -1.727 51.223 53.050 -0.166 0.000 0.948 130 N CB 1.477 39.925 38.487 -0.065 0.000 1.111 130 N HN -0.118 nan 8.380 nan 0.000 0.485 131 P HA -0.008 nan 4.420 nan 0.000 0.223 131 P C 0.625 177.642 177.300 -0.472 0.000 1.151 131 P CA 0.691 63.111 63.100 -1.134 0.000 0.787 131 P CB 0.166 31.400 31.700 -0.778 0.000 0.788 132 A N -0.665 121.998 122.820 -0.262 0.000 2.119 132 A HA -0.018 4.302 4.320 -0.000 0.000 0.217 132 A C 1.518 179.051 177.584 -0.086 0.000 1.153 132 A CA 0.554 52.510 52.037 -0.134 0.000 0.692 132 A CB -1.039 17.905 19.000 -0.092 0.000 0.799 132 A HN 0.241 nan 8.150 nan 0.000 0.458 133 S N 0.023 115.672 115.700 -0.084 0.000 2.548 133 S HA 0.343 4.813 4.470 -0.000 0.000 0.277 133 S C -1.228 173.378 174.600 0.011 0.000 1.315 133 S CA -1.322 56.863 58.200 -0.025 0.000 1.050 133 S CB 0.832 64.026 63.200 -0.010 0.000 0.918 133 S HN 0.195 nan 8.310 nan 0.000 0.497 134 P HA -0.026 nan 4.420 nan 0.000 0.220 134 P C 0.367 177.669 177.300 0.003 0.000 1.148 134 P CA 0.902 64.004 63.100 0.004 0.000 0.803 134 P CB 0.035 31.732 31.700 -0.005 0.000 0.782 135 D N -2.119 118.279 120.400 -0.003 0.000 2.363 135 D HA -0.086 4.554 4.640 -0.000 0.000 0.220 135 D C 0.357 176.620 176.300 -0.061 0.000 0.994 135 D CA 0.309 54.291 54.000 -0.031 0.000 0.890 135 D CB -0.658 40.124 40.800 -0.030 0.000 0.906 135 D HN 0.251 nan 8.370 nan 0.000 0.530 136 Y N 2.448 122.651 120.300 -0.161 0.000 2.480 136 Y HA 0.199 4.749 4.550 -0.000 0.000 0.341 136 Y C 0.289 176.048 175.900 -0.235 0.000 1.031 136 Y CA -0.348 57.608 58.100 -0.240 0.000 1.295 136 Y CB 0.054 38.390 38.460 -0.206 0.000 1.162 136 Y HN -0.117 nan 8.280 nan 0.000 0.523 137 R N 3.872 123.891 120.500 -0.802 0.000 2.979 137 R HA 0.209 4.549 4.340 -0.000 0.000 0.245 137 R C -2.473 173.426 176.300 -0.667 0.000 1.104 137 R CA -0.962 54.732 56.100 -0.678 0.000 1.056 137 R CB -0.301 29.840 30.300 -0.264 0.000 1.265 137 R HN 0.526 nan 8.270 nan 0.000 0.470 138 W N 2.756 123.780 121.300 -0.460 0.000 2.311 138 W HA 0.364 5.025 4.660 0.000 0.000 0.310 138 W C -0.116 176.224 176.519 -0.298 0.000 1.274 138 W CA -0.149 56.965 57.345 -0.384 0.000 1.215 138 W CB 1.455 30.646 29.460 -0.448 0.000 1.227 138 W HN 0.434 nan 8.180 nan 0.000 0.523 139 E N 2.614 122.820 120.200 0.010 0.000 2.186 139 E HA 0.066 4.416 4.350 -0.000 0.000 0.255 139 E C -1.122 175.508 176.600 0.050 0.000 0.881 139 E CA -0.943 55.455 56.400 -0.003 0.000 0.752 139 E CB 1.430 31.112 29.700 -0.031 0.000 1.176 139 E HN 0.277 nan 8.360 nan 0.000 0.421 140 D N 2.507 122.960 120.400 0.087 0.000 2.455 140 D HA -0.016 4.624 4.640 -0.000 0.000 0.241 140 D C 0.440 176.860 176.300 0.199 0.000 1.138 140 D CA 0.180 54.319 54.000 0.232 0.000 0.877 140 D CB 0.786 41.831 40.800 0.408 0.000 1.187 140 D HN 0.124 nan 8.370 nan 0.000 0.451 141 K N 2.162 122.680 120.400 0.197 0.000 2.355 141 K HA 0.336 4.656 4.320 -0.000 0.000 0.198 141 K C 1.095 177.753 176.600 0.096 0.000 1.039 141 K CA 0.254 56.611 56.287 0.118 0.000 1.075 141 K CB 0.308 32.853 32.500 0.076 0.000 0.870 141 K HN 0.679 nan 8.250 nan 0.000 0.540 142 G N 1.617 110.521 108.800 0.175 0.000 2.512 142 G HA2 -0.226 3.734 3.960 -0.000 0.000 0.210 142 G HA3 -0.226 3.734 3.960 -0.000 0.000 0.210 142 G C -0.717 174.029 174.900 -0.257 0.000 1.295 142 G CA -0.723 44.358 45.100 -0.032 0.000 0.934 142 G HN 0.085 nan 8.290 nan 0.000 0.554 143 I N 1.546 121.756 120.570 -0.599 0.000 2.396 143 I HA 0.213 4.383 4.170 -0.000 0.000 0.289 143 I C 1.730 177.674 176.117 -0.289 0.000 1.056 143 I CA -0.473 60.457 61.300 -0.616 0.000 1.365 143 I CB 1.289 38.837 38.000 -0.754 0.000 1.407 143 I HN 0.385 nan 8.210 nan 0.000 0.509 144 V N 7.076 126.879 119.914 -0.186 0.000 2.331 144 V HA 0.066 4.186 4.120 -0.000 0.000 0.242 144 V C 0.432 176.457 176.094 -0.115 0.000 1.034 144 V CA 1.015 63.274 62.300 -0.067 0.000 1.027 144 V CB -0.041 31.821 31.823 0.065 0.000 0.667 144 V HN 0.649 nan 8.190 nan 0.000 0.457 145 I N -0.452 120.024 120.570 -0.155 0.000 2.692 145 I HA 0.501 4.671 4.170 -0.000 0.000 0.293 145 I C -1.061 174.986 176.117 -0.117 0.000 1.200 145 I CA -0.414 60.778 61.300 -0.180 0.000 1.036 145 I CB 2.238 40.017 38.000 -0.369 0.000 1.258 145 I HN 0.234 nan 8.210 nan 0.000 0.421 146 E N 4.686 124.868 120.200 -0.030 0.000 2.272 146 E HA 0.663 5.013 4.350 -0.000 0.000 0.269 146 E C -1.455 175.179 176.600 0.057 0.000 0.877 146 E CA -0.680 55.711 56.400 -0.016 0.000 0.755 146 E CB 1.588 31.231 29.700 -0.096 0.000 1.192 146 E HN 0.636 nan 8.360 nan 0.000 0.422 147 S N 1.810 117.504 115.700 -0.009 0.000 2.541 147 S HA 0.558 5.028 4.470 -0.000 0.000 0.283 147 S C -0.392 174.020 174.600 -0.313 0.000 1.196 147 S CA -0.752 57.255 58.200 -0.321 0.000 1.062 147 S CB 1.626 64.609 63.200 -0.362 0.000 1.009 147 S HN 0.262 nan 8.310 nan 0.000 0.502 148 V N 3.752 123.425 119.914 -0.402 0.000 2.407 148 V HA 0.407 4.527 4.120 -0.000 0.000 0.291 148 V C -2.490 173.434 176.094 -0.282 0.000 1.018 148 V CA -2.178 59.959 62.300 -0.272 0.000 0.842 148 V CB 1.299 32.999 31.823 -0.205 0.000 0.996 148 V HN 0.754 nan 8.190 nan 0.000 0.426 149 P HA 0.017 nan 4.420 nan 0.000 0.261 149 P C 0.415 177.652 177.300 -0.105 0.000 1.173 149 P CA 0.768 63.787 63.100 -0.136 0.000 0.760 149 P CB 0.298 31.963 31.700 -0.058 0.000 0.783 150 Q N 0.424 120.177 119.800 -0.079 0.000 2.559 150 Q HA -0.264 4.076 4.340 -0.000 0.000 0.151 150 Q C 1.444 177.388 176.000 -0.093 0.000 0.725 150 Q CA 1.835 57.606 55.803 -0.054 0.000 1.230 150 Q CB -1.593 27.126 28.738 -0.032 0.000 1.099 150 Q HN 0.564 nan 8.270 nan 0.000 1.047 151 R N 0.692 121.098 120.500 -0.156 0.000 2.064 151 R HA 0.010 4.350 4.340 -0.000 0.000 0.221 151 R C -0.303 175.835 176.300 -0.270 0.000 1.136 151 R CA 1.037 57.027 56.100 -0.183 0.000 0.980 151 R CB 0.455 30.639 30.300 -0.194 0.000 0.876 151 R HN 0.091 nan 8.270 nan 0.000 0.437 152 D N 1.109 121.233 120.400 -0.460 0.000 2.278 152 D HA 0.129 4.769 4.640 -0.000 0.000 0.245 152 D C -0.922 174.990 176.300 -0.646 0.000 1.052 152 D CA -0.392 53.118 54.000 -0.817 0.000 0.834 152 D CB 2.241 42.035 40.800 -1.678 0.000 1.194 152 D HN 0.030 nan 8.370 nan 0.000 0.481 153 L N 4.625 125.620 121.223 -0.381 0.000 2.990 153 L HA 0.250 4.590 4.340 -0.000 0.000 0.231 153 L C -0.991 176.004 176.870 0.209 0.000 1.341 153 L CA -0.346 54.503 54.840 0.016 0.000 1.208 153 L CB -0.658 41.495 42.059 0.156 0.000 1.571 153 L HN 0.356 nan 8.230 nan 0.000 0.453 154 W N -0.849 120.481 121.300 0.051 0.000 3.059 154 W HA 0.386 5.046 4.660 -0.000 0.000 0.329 154 W C -1.328 175.151 176.519 -0.065 0.000 1.246 154 W CA -0.990 56.433 57.345 0.130 0.000 1.190 154 W CB 0.916 30.505 29.460 0.215 0.000 1.423 154 W HN -0.053 nan 8.180 nan 0.000 0.571 155 N N 0.877 119.852 118.700 0.459 0.000 2.407 155 N HA 0.494 5.234 4.740 -0.000 0.000 0.277 155 N C -0.704 175.179 175.510 0.622 0.000 0.995 155 N CA -0.317 52.880 53.050 0.245 0.000 0.903 155 N CB 1.880 40.472 38.487 0.175 0.000 1.218 155 N HN 0.591 nan 8.380 nan 0.000 0.487 156 A N 4.872 127.974 122.820 0.470 0.000 3.037 156 A HA 0.386 4.706 4.320 -0.000 0.000 0.272 156 A C 0.269 178.002 177.584 0.247 0.000 1.723 156 A CA -0.309 51.921 52.037 0.321 0.000 1.413 156 A CB -1.344 17.753 19.000 0.161 0.000 1.112 156 A HN 0.695 nan 8.150 nan 0.000 0.606 157 I N -4.131 116.690 120.570 0.420 0.000 3.174 157 I HA 0.806 4.976 4.170 -0.000 0.000 0.313 157 I C 0.297 176.712 176.117 0.497 0.000 1.155 157 I CA -0.871 60.677 61.300 0.413 0.000 0.977 157 I CB 1.947 40.238 38.000 0.485 0.000 1.248 157 I HN 0.965 nan 8.210 nan 0.000 0.453 158 A N 1.442 124.558 122.820 0.493 0.000 2.546 158 A HA -0.056 4.264 4.320 -0.000 0.000 0.295 158 A C -2.542 175.280 177.584 0.395 0.000 1.455 158 A CA 0.029 52.370 52.037 0.507 0.000 0.730 158 A CB -2.465 16.851 19.000 0.526 0.000 1.111 158 A HN 0.663 nan 8.150 nan 0.000 0.411 159 P HA 0.525 nan 4.420 nan 0.000 0.272 159 P C -0.116 177.261 177.300 0.127 0.000 1.223 159 P CA 0.648 63.853 63.100 0.175 0.000 0.784 159 P CB 1.369 33.118 31.700 0.081 0.000 0.923 160 A N 2.623 125.418 122.820 -0.042 0.000 2.517 160 A HA 0.611 4.931 4.320 -0.000 0.000 0.297 160 A C -1.027 176.359 177.584 -0.329 0.000 1.050 160 A CA -0.583 51.371 52.037 -0.138 0.000 0.694 160 A CB 1.042 19.930 19.000 -0.187 0.000 1.277 160 A HN 0.303 nan 8.150 nan 0.000 0.400 161 I N 2.353 122.704 120.570 -0.366 0.000 2.377 161 I HA 0.595 4.765 4.170 -0.000 0.000 0.293 161 I C -0.590 175.306 176.117 -0.369 0.000 0.987 161 I CA -0.594 60.394 61.300 -0.520 0.000 1.185 161 I CB 1.108 38.624 38.000 -0.806 0.000 1.341 161 I HN 0.624 nan 8.210 nan 0.000 0.455 162 I N 5.018 125.408 120.570 -0.299 0.000 2.607 162 I HA 0.695 4.865 4.170 -0.000 0.000 0.290 162 I C -0.496 175.636 176.117 0.026 0.000 1.129 162 I CA -0.231 61.013 61.300 -0.093 0.000 1.042 162 I CB 1.853 39.785 38.000 -0.114 0.000 1.242 162 I HN 0.666 nan 8.210 nan 0.000 0.421 163 A N 4.853 127.766 122.820 0.155 0.000 2.295 163 A HA 0.747 5.066 4.320 -0.000 0.000 0.318 163 A C -0.883 176.849 177.584 0.247 0.000 1.134 163 A CA -0.359 51.805 52.037 0.213 0.000 0.827 163 A CB 0.514 19.666 19.000 0.253 0.000 1.136 163 A HN 0.773 nan 8.150 nan 0.000 0.493 164 D N -0.686 119.867 120.400 0.254 0.000 2.592 164 D HA 0.353 4.993 4.640 -0.000 0.000 0.259 164 D C -0.422 175.945 176.300 0.111 0.000 1.144 164 D CA -0.507 53.626 54.000 0.223 0.000 1.080 164 D CB 0.372 41.309 40.800 0.228 0.000 1.225 164 D HN 0.231 nan 8.370 nan 0.000 0.619 165 D N -1.687 118.687 120.400 -0.042 0.000 2.349 165 D HA -0.021 4.619 4.640 -0.000 0.000 0.224 165 D C 0.226 176.313 176.300 -0.355 0.000 1.029 165 D CA 0.558 54.421 54.000 -0.227 0.000 0.879 165 D CB -0.027 40.571 40.800 -0.335 0.000 0.906 165 D HN 0.405 nan 8.370 nan 0.000 0.528 166 H N -0.779 118.346 119.070 0.092 0.000 2.469 166 H HA 0.319 4.875 4.556 -0.000 0.000 0.286 166 H C 1.322 176.689 175.328 0.064 0.000 1.106 166 H CA 0.214 56.305 56.048 0.072 0.000 1.055 166 H CB 0.519 30.328 29.762 0.078 0.000 1.618 166 H HN 0.058 nan 8.280 nan 0.000 0.559 167 G N 1.604 110.476 108.800 0.119 0.000 2.179 167 G HA2 -0.296 3.664 3.960 -0.000 0.000 0.257 167 G HA3 -0.296 3.664 3.960 -0.000 0.000 0.257 167 G C 0.099 175.043 174.900 0.073 0.000 1.010 167 G CA 0.204 45.358 45.100 0.091 0.000 0.736 167 G HN 0.445 nan 8.290 nan 0.000 0.513 168 Q N -1.254 118.601 119.800 0.091 0.000 2.248 168 Q HA 0.726 5.066 4.340 -0.000 0.000 0.263 168 Q C -0.351 175.609 176.000 -0.068 0.000 1.007 168 Q CA -0.924 54.852 55.803 -0.044 0.000 0.877 168 Q CB 2.790 31.485 28.738 -0.073 0.000 1.315 168 Q HN 0.195 nan 8.270 nan 0.000 0.454 169 V N 0.923 120.649 119.914 -0.314 0.000 2.656 169 V HA 0.520 4.640 4.120 -0.000 0.000 0.307 169 V C -1.403 174.355 176.094 -0.558 0.000 1.051 169 V CA -0.848 61.287 62.300 -0.274 0.000 0.893 169 V CB 1.272 32.930 31.823 -0.276 0.000 0.999 169 V HN 0.690 nan 8.190 nan 0.000 0.426 170 W N 3.159 124.231 121.300 -0.379 0.000 2.864 170 W HA 0.775 5.435 4.660 -0.000 0.000 0.343 170 W C -0.216 175.927 176.519 -0.626 0.000 1.109 170 W CA -0.678 56.378 57.345 -0.481 0.000 1.192 170 W CB 1.877 31.104 29.460 -0.389 0.000 1.426 170 W HN 0.408 nan 8.180 nan 0.000 0.529 171 M N 3.174 122.398 119.600 -0.627 0.000 2.181 171 M HA 0.473 4.953 4.480 -0.000 0.000 0.323 171 M C -0.285 175.716 176.300 -0.499 0.000 1.004 171 M CA -0.350 54.529 55.300 -0.702 0.000 0.941 171 M CB 1.093 33.085 32.600 -1.012 0.000 1.579 171 M HN 0.480 nan 8.290 nan 0.000 0.427 172 S N 4.721 120.257 115.700 -0.274 0.000 2.578 172 S HA 0.878 5.347 4.470 -0.000 0.000 0.283 172 S C -0.710 173.928 174.600 0.064 0.000 1.195 172 S CA -0.578 57.535 58.200 -0.146 0.000 1.050 172 S CB 1.294 64.377 63.200 -0.195 0.000 1.012 172 S HN 0.718 nan 8.310 nan 0.000 0.511 173 F N -1.713 118.204 119.950 -0.055 0.000 2.773 173 F HA 0.897 5.423 4.527 -0.000 0.000 0.314 173 F C -0.346 175.528 175.800 0.125 0.000 1.160 173 F CA -0.039 57.995 58.000 0.057 0.000 0.920 173 F CB 0.994 40.050 39.000 0.094 0.000 1.323 173 F HN 1.224 nan 8.300 nan 0.000 0.457 174 G N 0.381 109.318 108.800 0.229 0.000 2.326 174 G HA2 0.539 4.499 3.960 -0.000 0.000 0.413 174 G HA3 0.539 4.499 3.960 -0.000 0.000 0.413 174 G C -1.701 173.411 174.900 0.353 0.000 1.444 174 G CA -0.325 44.903 45.100 0.214 0.000 1.002 174 G HN 1.898 nan 8.290 nan 0.000 0.649 175 S N -0.125 115.852 115.700 0.462 0.000 2.582 175 S HA 0.681 5.151 4.470 -0.000 0.000 0.296 175 S C -0.115 174.974 174.600 0.814 0.000 1.118 175 S CA 0.418 58.979 58.200 0.601 0.000 0.947 175 S CB -0.138 63.464 63.200 0.671 0.000 1.131 175 S HN 2.085 nan 8.310 nan 0.000 0.453 176 F N 2.494 122.671 119.950 0.379 0.000 2.181 176 F HA -0.260 4.266 4.527 -0.000 0.000 0.317 176 F C 1.389 177.471 175.800 0.470 0.000 0.129 176 F CA 1.689 59.882 58.000 0.321 0.000 0.911 176 F CB -1.129 38.009 39.000 0.229 0.000 4.128 176 F HN 0.890 nan 8.300 nan 0.000 0.142 177 W N -1.703 119.807 121.300 0.351 0.000 2.152 177 W HA -0.299 4.361 4.660 -0.000 0.000 0.285 177 W C 1.613 178.232 176.519 0.166 0.000 1.275 177 W CA 1.458 58.940 57.345 0.228 0.000 1.220 177 W CB -1.742 27.856 29.460 0.230 0.000 0.889 177 W HN 1.015 nan 8.180 nan 0.000 0.529 178 G N 1.502 110.570 108.800 0.447 0.000 3.314 178 G HA2 0.459 4.419 3.960 -0.000 0.000 0.238 178 G HA3 0.459 4.419 3.960 -0.000 0.000 0.238 178 G C 0.492 175.531 174.900 0.232 0.000 1.184 178 G CA 1.193 46.463 45.100 0.283 0.000 0.806 178 G HN 1.439 nan 8.290 nan 0.000 0.536 179 G N -0.297 108.650 108.800 0.246 0.000 2.451 179 G HA2 -0.151 3.809 3.960 -0.000 0.000 0.208 179 G HA3 -0.151 3.809 3.960 -0.000 0.000 0.208 179 G C -0.484 174.476 174.900 0.099 0.000 1.248 179 G CA -0.574 44.616 45.100 0.149 0.000 0.989 179 G HN 0.546 nan 8.290 nan 0.000 0.559 180 L N 0.781 122.013 121.223 0.014 0.000 2.309 180 L HA 0.675 5.015 4.340 -0.000 0.000 0.282 180 L C 0.140 176.900 176.870 -0.183 0.000 1.036 180 L CA -0.960 53.813 54.840 -0.111 0.000 0.806 180 L CB 1.680 43.693 42.059 -0.076 0.000 1.220 180 L HN 0.431 nan 8.230 nan 0.000 0.429 181 K N 3.039 123.187 120.400 -0.420 0.000 2.395 181 K HA 0.686 5.006 4.320 -0.000 0.000 0.247 181 K C -1.361 175.079 176.600 -0.266 0.000 0.973 181 K CA -0.888 55.205 56.287 -0.324 0.000 0.828 181 K CB 3.125 35.377 32.500 -0.413 0.000 1.272 181 K HN 0.313 nan 8.250 nan 0.000 0.439 182 L N 2.552 123.718 121.223 -0.095 0.000 2.385 182 L HA 0.601 4.941 4.340 -0.000 0.000 0.273 182 L C -1.449 175.377 176.870 -0.072 0.000 0.990 182 L CA -0.585 54.192 54.840 -0.106 0.000 0.821 182 L CB 1.089 43.086 42.059 -0.103 0.000 1.279 182 L HN 0.607 nan 8.230 nan 0.000 0.412 183 F N 1.942 121.716 119.950 -0.294 0.000 2.599 183 F HA 0.606 5.133 4.527 -0.000 0.000 0.311 183 F C -0.773 174.894 175.800 -0.221 0.000 1.076 183 F CA -1.202 56.498 58.000 -0.500 0.000 0.937 183 F CB 1.192 39.243 39.000 -1.582 0.000 1.282 183 F HN 0.449 nan 8.300 nan 0.000 0.460 184 K N 3.286 123.523 120.400 -0.272 0.000 2.322 184 K HA 0.444 4.764 4.320 -0.000 0.000 0.283 184 K C -0.932 175.406 176.600 -0.438 0.000 1.042 184 K CA -0.390 55.383 56.287 -0.856 0.000 0.958 184 K CB 0.595 32.477 32.500 -1.031 0.000 0.984 184 K HN 0.831 nan 8.250 nan 0.000 0.473 185 L N 3.808 124.711 121.223 -0.533 0.000 2.418 185 L HA 0.140 4.480 4.340 -0.000 0.000 0.265 185 L C 0.757 177.482 176.870 -0.242 0.000 1.143 185 L CA -0.844 53.815 54.840 -0.303 0.000 0.809 185 L CB 0.637 42.484 42.059 -0.353 0.000 1.124 185 L HN 0.838 nan 8.230 nan 0.000 0.456 186 N N -0.040 118.582 118.700 -0.131 0.000 2.347 186 N HA -0.009 4.731 4.740 -0.000 0.000 0.253 186 N C 0.216 175.662 175.510 -0.108 0.000 1.274 186 N CA -0.384 52.606 53.050 -0.100 0.000 0.941 186 N CB 0.340 38.799 38.487 -0.047 0.000 1.200 186 N HN 0.444 nan 8.380 nan 0.000 0.514 187 D N -0.548 119.812 120.400 -0.066 0.000 2.123 187 D HA -0.135 4.505 4.640 -0.000 0.000 0.196 187 D C 0.633 176.915 176.300 -0.029 0.000 0.992 187 D CA 1.313 55.289 54.000 -0.040 0.000 0.833 187 D CB -0.264 40.535 40.800 -0.003 0.000 0.954 187 D HN 0.565 nan 8.370 nan 0.000 0.455 188 D N -0.135 120.264 120.400 -0.003 0.000 2.350 188 D HA -0.041 4.599 4.640 -0.000 0.000 0.216 188 D C 1.166 177.475 176.300 0.016 0.000 0.968 188 D CA 0.133 54.162 54.000 0.048 0.000 0.894 188 D CB 0.143 40.986 40.800 0.072 0.000 0.909 188 D HN 0.250 nan 8.370 nan 0.000 0.520 189 L N -0.258 120.906 121.223 -0.098 0.000 4.232 189 L HA -0.261 4.079 4.340 -0.000 0.000 0.415 189 L C 1.286 178.208 176.870 0.086 0.000 1.168 189 L CA 0.894 55.657 54.840 -0.129 0.000 0.966 189 L CB -2.566 39.240 42.059 -0.422 0.000 2.052 189 L HN 0.184 nan 8.230 nan 0.000 0.887 190 T N -5.057 109.551 114.554 0.089 0.000 2.971 190 T HA 0.279 4.629 4.350 -0.000 0.000 0.252 190 T C 0.874 175.617 174.700 0.072 0.000 1.022 190 T CA -0.276 61.890 62.100 0.111 0.000 0.980 190 T CB 0.681 69.601 68.868 0.087 0.000 1.044 190 T HN 0.206 nan 8.240 nan 0.000 0.501 191 R N 0.971 121.500 120.500 0.048 0.000 2.817 191 R HA 0.552 4.892 4.340 -0.000 0.000 0.268 191 R C -3.365 172.973 176.300 0.063 0.000 1.027 191 R CA -2.595 53.526 56.100 0.033 0.000 0.928 191 R CB 0.319 30.617 30.300 -0.003 0.000 1.228 191 R HN 0.008 nan 8.270 nan 0.000 0.469 192 P HA 0.076 nan 4.420 nan 0.000 0.268 192 P C -0.521 176.793 177.300 0.023 0.000 1.205 192 P CA 0.027 63.182 63.100 0.092 0.000 0.771 192 P CB 0.432 32.114 31.700 -0.030 0.000 0.858 193 A N 3.443 126.254 122.820 -0.015 0.000 2.531 193 A HA 0.083 4.403 4.320 -0.000 0.000 0.236 193 A C 0.339 177.917 177.584 -0.011 0.000 1.062 193 A CA 0.371 52.379 52.037 -0.050 0.000 0.760 193 A CB -0.222 18.704 19.000 -0.124 0.000 0.995 193 A HN 0.453 nan 8.150 nan 0.000 0.501 194 E N 1.997 122.189 120.200 -0.013 0.000 2.187 194 E HA 0.468 4.818 4.350 -0.000 0.000 0.268 194 E C -2.267 174.330 176.600 -0.004 0.000 0.896 194 E CA -1.473 54.928 56.400 0.001 0.000 0.766 194 E CB 1.059 30.759 29.700 -0.001 0.000 1.142 194 E HN 0.589 nan 8.360 nan 0.000 0.408 195 P HA 0.144 nan 4.420 nan 0.000 0.274 195 P C -0.407 176.920 177.300 0.044 0.000 1.237 195 P CA -0.358 62.755 63.100 0.022 0.000 0.793 195 P CB 0.703 32.416 31.700 0.020 0.000 0.977 196 Q N 0.520 120.370 119.800 0.084 0.000 2.354 196 Q HA 0.243 4.583 4.340 -0.000 0.000 0.244 196 Q C -0.095 176.031 176.000 0.211 0.000 0.969 196 Q CA 0.022 55.930 55.803 0.175 0.000 0.885 196 Q CB 0.854 29.761 28.738 0.282 0.000 1.241 196 Q HN 0.476 nan 8.270 nan 0.000 0.461 197 E N 1.877 122.231 120.200 0.257 0.000 2.302 197 E HA 0.279 4.629 4.350 -0.000 0.000 0.263 197 E C -1.827 174.945 176.600 0.287 0.000 0.897 197 E CA -0.421 56.123 56.400 0.240 0.000 0.809 197 E CB 0.853 30.664 29.700 0.185 0.000 1.270 197 E HN 0.407 nan 8.360 nan 0.000 0.410 198 W N 2.405 123.681 121.300 -0.041 0.000 2.719 198 W HA 0.498 5.158 4.660 -0.000 0.000 0.352 198 W C -0.226 176.074 176.519 -0.365 0.000 1.085 198 W CA -0.373 56.956 57.345 -0.027 0.000 1.187 198 W CB 1.488 30.934 29.460 -0.023 0.000 1.417 198 W HN 0.419 nan 8.180 nan 0.000 0.557 199 H N 0.622 119.857 119.070 0.274 0.000 2.856 199 H HA 0.273 4.829 4.556 -0.000 0.000 0.355 199 H C -0.786 174.606 175.328 0.107 0.000 1.079 199 H CA -0.825 55.306 56.048 0.139 0.000 1.240 199 H CB 2.009 31.784 29.762 0.021 0.000 1.701 199 H HN 0.144 nan 8.280 nan 0.000 0.527 200 S N 2.793 118.613 115.700 0.199 0.000 2.549 200 S HA 0.103 4.573 4.470 -0.000 0.000 0.283 200 S C 1.804 176.471 174.600 0.113 0.000 1.320 200 S CA -0.343 57.934 58.200 0.128 0.000 1.058 200 S CB 0.283 63.551 63.200 0.114 0.000 0.882 200 S HN 0.639 nan 8.310 nan 0.000 0.498 201 I N -0.626 119.978 120.570 0.058 0.000 4.338 201 I HA 0.649 4.819 4.170 -0.000 0.000 0.315 201 I C 0.421 176.562 176.117 0.040 0.000 1.262 201 I CA -0.371 60.964 61.300 0.059 0.000 1.298 201 I CB 0.272 38.239 38.000 -0.055 0.000 1.257 201 I HN 0.521 nan 8.210 nan 0.000 0.444 202 A N 1.194 124.027 122.820 0.022 0.000 2.547 202 A HA 0.833 5.153 4.320 -0.000 0.000 0.297 202 A C -1.207 176.421 177.584 0.072 0.000 1.056 202 A CA -0.578 51.494 52.037 0.058 0.000 0.688 202 A CB 1.600 20.626 19.000 0.044 0.000 1.282 202 A HN 0.226 nan 8.150 nan 0.000 0.400 203 K N 0.987 121.440 120.400 0.088 0.000 2.532 203 K HA 0.769 5.089 4.320 -0.000 0.000 0.265 203 K C -1.437 175.174 176.600 0.019 0.000 0.948 203 K CA -0.525 55.798 56.287 0.059 0.000 0.842 203 K CB 2.501 35.037 32.500 0.060 0.000 1.392 203 K HN 0.565 nan 8.250 nan 0.000 0.436 204 L N 0.693 121.886 121.223 -0.050 0.000 2.279 204 L HA 0.438 4.778 4.340 -0.000 0.000 0.262 204 L C -0.223 176.593 176.870 -0.090 0.000 1.019 204 L CA -1.159 53.601 54.840 -0.133 0.000 0.823 204 L CB 1.828 43.710 42.059 -0.295 0.000 1.358 204 L HN 0.600 nan 8.230 nan 0.000 0.432 205 E N 1.926 122.065 120.200 -0.102 0.000 2.452 205 E HA 0.145 4.495 4.350 -0.000 0.000 0.261 205 E C -0.771 175.799 176.600 -0.051 0.000 0.987 205 E CA 0.608 56.971 56.400 -0.062 0.000 0.926 205 E CB 0.478 30.139 29.700 -0.064 0.000 0.934 205 E HN 0.393 nan 8.360 nan 0.000 0.452 206 R N 2.901 123.389 120.500 -0.020 0.000 2.579 206 R HA 0.257 4.597 4.340 -0.000 0.000 0.260 206 R C -1.480 174.824 176.300 0.006 0.000 1.103 206 R CA -0.496 55.599 56.100 -0.009 0.000 0.942 206 R CB 1.377 31.680 30.300 0.005 0.000 1.251 206 R HN 0.585 nan 8.270 nan 0.000 0.450 207 S N 2.029 117.730 115.700 0.002 0.000 2.554 207 S HA 0.150 4.620 4.470 -0.000 0.000 0.278 207 S C 1.424 176.036 174.600 0.020 0.000 1.242 207 S CA -0.322 57.883 58.200 0.010 0.000 1.051 207 S CB 1.398 64.600 63.200 0.003 0.000 0.986 207 S HN 0.523 nan 8.310 nan 0.000 0.502 208 V N 4.714 124.645 119.914 0.028 0.000 2.913 208 V HA -0.011 4.109 4.120 -0.000 0.000 0.260 208 V C 1.751 177.861 176.094 0.027 0.000 1.098 208 V CA 1.327 63.648 62.300 0.035 0.000 1.121 208 V CB -1.108 30.737 31.823 0.036 0.000 0.714 208 V HN 0.859 nan 8.190 nan 0.000 0.487 209 L N -0.561 120.673 121.223 0.018 0.000 2.362 209 L HA 0.064 4.404 4.340 -0.000 0.000 0.219 209 L C 1.743 178.620 176.870 0.012 0.000 1.134 209 L CA 0.874 55.722 54.840 0.013 0.000 0.807 209 L CB -0.367 41.697 42.059 0.009 0.000 0.927 209 L HN 0.414 nan 8.230 nan 0.000 0.447 210 M N 1.263 120.869 119.600 0.010 0.000 2.252 210 M HA -0.063 4.417 4.480 -0.000 0.000 0.333 210 M C 0.227 176.537 176.300 0.018 0.000 1.111 210 M CA 0.062 55.365 55.300 0.004 0.000 1.140 210 M CB 0.533 33.126 32.600 -0.011 0.000 1.538 210 M HN -0.005 nan 8.290 nan 0.000 0.448 211 D N 2.613 123.023 120.400 0.017 0.000 2.487 211 D HA -0.043 4.597 4.640 -0.000 0.000 0.243 211 D C 0.148 176.490 176.300 0.070 0.000 1.154 211 D CA 0.222 54.244 54.000 0.037 0.000 0.876 211 D CB 0.719 41.539 40.800 0.034 0.000 1.161 211 D HN 0.547 nan 8.370 nan 0.000 0.478 212 D N 1.348 121.806 120.400 0.097 0.000 2.309 212 D HA -0.139 4.501 4.640 -0.000 0.000 0.212 212 D C 1.796 178.286 176.300 0.318 0.000 0.968 212 D CA 1.128 55.233 54.000 0.174 0.000 0.882 212 D CB -0.031 40.836 40.800 0.112 0.000 0.918 212 D HN 0.420 nan 8.370 nan 0.000 0.503 213 S N -0.642 115.197 115.700 0.233 0.000 2.561 213 S HA -0.044 4.426 4.470 -0.000 0.000 0.225 213 S C 0.796 175.619 174.600 0.372 0.000 0.977 213 S CA 0.012 58.392 58.200 0.300 0.000 0.926 213 S CB 0.057 63.354 63.200 0.161 0.000 0.769 213 S HN -0.038 nan 8.310 nan 0.000 0.533 214 Q N 0.610 120.502 119.800 0.153 0.000 2.257 214 Q HA 0.581 4.921 4.340 -0.000 0.000 0.255 214 Q C 1.088 176.680 176.000 -0.681 0.000 0.920 214 Q CA 0.256 55.995 55.803 -0.106 0.000 0.927 214 Q CB 1.531 30.214 28.738 -0.091 0.000 1.229 214 Q HN 0.322 nan 8.270 nan 0.000 0.433 215 A N 2.681 124.927 122.820 -0.957 0.000 1.940 215 A HA 0.071 4.391 4.320 -0.000 0.000 0.219 215 A C 1.051 178.210 177.584 -0.708 0.000 1.176 215 A CA 1.744 52.824 52.037 -1.595 0.000 0.631 215 A CB -0.741 17.714 19.000 -0.908 0.000 0.814 215 A HN 1.050 nan 8.150 nan 0.000 0.446 216 G N -2.373 106.223 108.800 -0.340 0.000 2.632 216 G HA2 -0.101 3.859 3.960 -0.000 0.000 0.224 216 G HA3 -0.101 3.859 3.960 -0.000 0.000 0.224 216 G C 0.395 175.334 174.900 0.065 0.000 1.341 216 G CA 0.118 45.145 45.100 -0.123 0.000 0.880 216 G HN 0.788 nan 8.290 nan 0.000 0.566 217 S N 0.390 116.099 115.700 0.014 0.000 2.578 217 S HA 0.528 4.998 4.470 -0.000 0.000 0.231 217 S C 1.032 175.555 174.600 -0.128 0.000 0.994 217 S CA 0.988 59.193 58.200 0.008 0.000 0.956 217 S CB 0.501 63.692 63.200 -0.016 0.000 0.870 217 S HN 1.740 nan 8.310 nan 0.000 0.494 218 A N 2.056 124.759 122.820 -0.195 0.000 2.797 218 A HA 0.246 4.566 4.320 -0.000 0.000 0.296 218 A C 0.291 177.424 177.584 -0.752 0.000 1.580 218 A CA -0.179 51.654 52.037 -0.340 0.000 1.277 218 A CB -0.296 18.590 19.000 -0.190 0.000 1.101 218 A HN 0.449 nan 8.150 nan 0.000 0.562 219 Q N 1.522 120.894 119.800 -0.712 0.000 2.837 219 Q HA 0.421 4.761 4.340 -0.000 0.000 0.235 219 Q C -0.694 174.986 176.000 -0.534 0.000 1.348 219 Q CA 0.368 55.646 55.803 -0.876 0.000 0.990 219 Q CB 0.121 28.667 28.738 -0.320 0.000 1.570 219 Q HN 0.785 nan 8.270 nan 0.000 0.575 220 I N 1.337 121.601 120.570 -0.511 0.000 2.607 220 I HA 0.333 4.503 4.170 -0.000 0.000 0.290 220 I C -1.229 174.930 176.117 0.071 0.000 1.129 220 I CA -0.333 60.926 61.300 -0.069 0.000 1.042 220 I CB 1.443 39.429 38.000 -0.023 0.000 1.242 220 I HN 0.471 nan 8.210 nan 0.000 0.421 221 E N 6.186 126.493 120.200 0.179 0.000 2.447 221 E HA 0.676 5.026 4.350 -0.000 0.000 0.279 221 E C -0.718 175.937 176.600 0.092 0.000 1.053 221 E CA -0.766 55.774 56.400 0.233 0.000 0.840 221 E CB 1.633 31.591 29.700 0.430 0.000 1.409 221 E HN 1.220 nan 8.360 nan 0.000 0.461 222 A N 0.401 123.257 122.820 0.059 0.000 2.514 222 A HA -0.074 4.246 4.320 -0.000 0.000 0.290 222 A C -2.328 175.211 177.584 -0.075 0.000 1.435 222 A CA 0.328 52.264 52.037 -0.168 0.000 0.728 222 A CB -1.884 16.641 19.000 -0.791 0.000 1.128 222 A HN 0.497 nan 8.150 nan 0.000 0.394 223 P HA 0.592 nan 4.420 nan 0.000 0.272 223 P C -0.447 176.922 177.300 0.114 0.000 1.223 223 P CA 0.151 63.257 63.100 0.010 0.000 0.784 223 P CB 0.645 32.306 31.700 -0.066 0.000 0.923 224 F N 2.140 122.094 119.950 0.006 0.000 2.588 224 F HA 0.520 5.047 4.527 -0.000 0.000 0.314 224 F C -1.150 174.735 175.800 0.141 0.000 1.134 224 F CA -0.813 57.220 58.000 0.055 0.000 0.961 224 F CB 1.349 40.362 39.000 0.022 0.000 1.239 224 F HN 0.104 nan 8.300 nan 0.000 0.448 225 I N 6.747 127.118 120.570 -0.331 0.000 2.436 225 I HA 0.443 4.612 4.170 -0.000 0.000 0.289 225 I C -1.506 174.631 176.117 0.034 0.000 1.010 225 I CA -0.992 60.281 61.300 -0.045 0.000 1.098 225 I CB 1.955 39.880 38.000 -0.125 0.000 1.266 225 I HN 0.429 nan 8.210 nan 0.000 0.434 226 L N 6.578 128.010 121.223 0.349 0.000 2.362 226 L HA 0.573 4.913 4.340 -0.000 0.000 0.275 226 L C -0.294 176.750 176.870 0.289 0.000 0.998 226 L CA -0.485 54.562 54.840 0.345 0.000 0.820 226 L CB 1.558 43.907 42.059 0.485 0.000 1.270 226 L HN 0.515 nan 8.230 nan 0.000 0.415 227 R N 3.581 124.163 120.500 0.137 0.000 2.340 227 R HA 0.533 4.873 4.340 -0.000 0.000 0.300 227 R C -1.161 175.108 176.300 -0.051 0.000 1.069 227 R CA -0.156 55.887 56.100 -0.094 0.000 0.984 227 R CB 0.538 30.680 30.300 -0.262 0.000 1.003 227 R HN 0.565 nan 8.270 nan 0.000 0.459 228 K N 3.885 124.241 120.400 -0.073 0.000 2.637 228 K HA 0.464 4.784 4.320 -0.000 0.000 0.248 228 K C 0.023 176.494 176.600 -0.215 0.000 0.971 228 K CA 0.263 56.417 56.287 -0.222 0.000 0.858 228 K CB 1.051 33.231 32.500 -0.534 0.000 1.170 228 K HN 0.696 nan 8.250 nan 0.000 0.443 229 G N 3.639 112.294 108.800 -0.241 0.000 2.596 229 G HA2 -0.350 3.610 3.960 -0.000 0.000 0.304 229 G HA3 -0.350 3.610 3.960 -0.000 0.000 0.304 229 G C 0.256 175.014 174.900 -0.237 0.000 1.189 229 G CA 0.514 45.488 45.100 -0.210 0.000 0.986 229 G HN 0.644 nan 8.290 nan 0.000 0.548 230 D N 0.431 120.676 120.400 -0.258 0.000 2.349 230 D HA 0.280 4.920 4.640 -0.000 0.000 0.224 230 D C 0.246 176.135 176.300 -0.685 0.000 1.029 230 D CA 0.856 54.578 54.000 -0.465 0.000 0.879 230 D CB 0.086 40.543 40.800 -0.572 0.000 0.906 230 D HN 0.340 nan 8.370 nan 0.000 0.528 231 Y N -0.841 119.256 120.300 -0.338 0.000 2.499 231 Y HA 0.331 4.881 4.550 -0.000 0.000 0.347 231 Y C -0.461 175.162 175.900 -0.463 0.000 0.987 231 Y CA -1.225 56.610 58.100 -0.441 0.000 1.044 231 Y CB 1.089 39.132 38.460 -0.696 0.000 1.245 231 Y HN -0.225 nan 8.280 nan 0.000 0.461 232 Y N 1.685 121.912 120.300 -0.123 0.000 2.316 232 Y HA 0.305 4.855 4.550 -0.000 0.000 0.331 232 Y C -0.860 174.981 175.900 -0.098 0.000 1.083 232 Y CA -0.416 57.671 58.100 -0.021 0.000 1.206 232 Y CB 0.435 38.899 38.460 0.007 0.000 1.195 232 Y HN 0.433 nan 8.280 nan 0.000 0.497 233 Y N 3.638 124.037 120.300 0.166 0.000 2.331 233 Y HA 0.370 4.920 4.550 -0.000 0.000 0.338 233 Y C -0.559 175.240 175.900 -0.168 0.000 0.976 233 Y CA -1.001 57.077 58.100 -0.038 0.000 1.137 233 Y CB 1.262 39.624 38.460 -0.163 0.000 1.172 233 Y HN 0.430 nan 8.280 nan 0.000 0.478 234 L N 5.399 126.514 121.223 -0.180 0.000 2.257 234 L HA 0.550 4.890 4.340 -0.000 0.000 0.290 234 L C -1.587 175.085 176.870 -0.331 0.000 1.044 234 L CA -0.477 54.150 54.840 -0.355 0.000 0.810 234 L CB -0.363 41.211 42.059 -0.810 0.000 1.193 234 L HN 0.341 nan 8.230 nan 0.000 0.425 235 F N 4.589 124.529 119.950 -0.016 0.000 2.404 235 F HA 0.773 5.300 4.527 -0.000 0.000 0.339 235 F C 0.614 176.351 175.800 -0.105 0.000 1.105 235 F CA -0.151 57.821 58.000 -0.047 0.000 1.087 235 F CB 1.558 40.550 39.000 -0.013 0.000 1.143 235 F HN 0.664 nan 8.300 nan 0.000 0.491 236 A N 1.442 124.255 122.820 -0.011 0.000 2.515 236 A HA 0.768 5.088 4.320 -0.000 0.000 0.296 236 A C -0.988 176.494 177.584 -0.169 0.000 1.094 236 A CA -0.749 51.242 52.037 -0.076 0.000 0.718 236 A CB 1.311 20.271 19.000 -0.067 0.000 1.307 236 A HN 0.555 nan 8.150 nan 0.000 0.408 237 S N 0.786 116.391 115.700 -0.158 0.000 2.457 237 S HA 0.511 4.981 4.470 -0.000 0.000 0.289 237 S C -1.174 173.399 174.600 -0.046 0.000 1.163 237 S CA -0.142 57.877 58.200 -0.302 0.000 1.078 237 S CB 0.138 63.013 63.200 -0.542 0.000 0.987 237 S HN 0.492 nan 8.310 nan 0.000 0.482 238 W N 1.749 122.770 121.300 -0.464 0.000 2.570 238 W HA 0.673 5.333 4.660 -0.000 0.000 0.337 238 W C 0.795 177.123 176.519 -0.319 0.000 1.067 238 W CA -0.224 56.870 57.345 -0.418 0.000 1.229 238 W CB 0.636 29.783 29.460 -0.521 0.000 1.355 238 W HN 1.043 nan 8.180 nan 0.000 0.555 239 G N 1.054 109.920 108.800 0.109 0.000 2.568 239 G HA2 -0.124 3.836 3.960 -0.000 0.000 0.222 239 G HA3 -0.124 3.836 3.960 -0.000 0.000 0.222 239 G C -2.127 172.996 174.900 0.372 0.000 1.321 239 G CA -0.984 44.247 45.100 0.217 0.000 0.893 239 G HN 0.470 nan 8.290 nan 0.000 0.569 240 L N 1.020 122.457 121.223 0.357 0.000 2.319 240 L HA 0.630 4.970 4.340 -0.000 0.000 0.281 240 L C 1.341 178.288 176.870 0.129 0.000 1.005 240 L CA -0.462 54.535 54.840 0.263 0.000 0.828 240 L CB 0.453 42.612 42.059 0.166 0.000 1.227 240 L HN 1.320 nan 8.230 nan 0.000 0.415 241 C N 0.785 120.002 119.300 -0.139 0.000 2.411 241 C HA 0.594 5.054 4.460 -0.000 0.000 0.358 241 C C 1.413 176.260 174.990 -0.238 0.000 1.349 241 C CA -0.614 58.175 59.018 -0.380 0.000 2.326 241 C CB 0.695 27.930 27.740 -0.843 0.000 2.166 241 C HN 1.012 nan 8.230 nan 0.000 0.609 242 C N -0.734 118.351 119.300 -0.359 0.000 4.497 242 C HA -0.096 4.364 4.460 -0.000 0.000 0.292 242 C C 0.912 175.664 174.990 -0.397 0.000 1.366 242 C CA 1.148 59.936 59.018 -0.383 0.000 1.987 242 C CB -3.498 24.106 27.740 -0.227 0.000 1.241 242 C HN 1.104 nan 8.230 nan 0.000 0.788 243 R N 0.068 120.300 120.500 -0.447 0.000 2.616 243 R HA 0.256 4.596 4.340 -0.000 0.000 0.427 243 R C 1.009 177.065 176.300 -0.407 0.000 1.030 243 R CA -0.115 55.787 56.100 -0.331 0.000 1.133 243 R CB 0.148 30.320 30.300 -0.214 0.000 1.444 243 R HN 0.579 nan 8.270 nan 0.000 0.578 244 K N -2.254 117.801 120.400 -0.574 0.000 1.844 244 K HA -0.231 4.089 4.320 -0.000 0.000 0.160 244 K C 0.930 176.877 176.600 -1.088 0.000 1.448 244 K CA 1.428 57.114 56.287 -1.001 0.000 0.446 244 K CB -1.590 30.473 32.500 -0.728 0.000 0.635 244 K HN 0.331 nan 8.250 nan 0.000 0.848 245 G N 1.066 109.292 108.800 -0.956 0.000 2.559 245 G HA2 -0.158 3.802 3.960 -0.000 0.000 0.216 245 G HA3 -0.158 3.802 3.960 -0.000 0.000 0.216 245 G C 0.665 175.474 174.900 -0.151 0.000 1.126 245 G CA 1.249 46.126 45.100 -0.372 0.000 0.778 245 G HN 0.454 nan 8.290 nan 0.000 0.543 246 D N 0.118 120.410 120.400 -0.180 0.000 2.369 246 D HA 0.104 4.744 4.640 -0.000 0.000 0.211 246 D C 0.833 177.116 176.300 -0.028 0.000 1.077 246 D CA 0.049 54.003 54.000 -0.076 0.000 0.842 246 D CB 0.426 41.178 40.800 -0.080 0.000 0.947 246 D HN 0.054 nan 8.370 nan 0.000 0.509 247 S N 0.378 116.049 115.700 -0.049 0.000 2.552 247 S HA 0.076 4.546 4.470 -0.000 0.000 0.289 247 S C 1.425 176.128 174.600 0.171 0.000 1.304 247 S CA 0.256 58.484 58.200 0.047 0.000 1.063 247 S CB 0.889 64.106 63.200 0.028 0.000 0.848 247 S HN 0.333 nan 8.310 nan 0.000 0.499 248 T N -0.465 114.232 114.554 0.238 0.000 3.132 248 T HA 0.179 4.529 4.350 -0.000 0.000 0.274 248 T C 0.076 175.066 174.700 0.483 0.000 1.011 248 T CA -0.416 61.873 62.100 0.315 0.000 0.899 248 T CB -0.284 68.740 68.868 0.261 0.000 1.089 248 T HN 0.458 nan 8.240 nan 0.000 0.543 249 Y N 5.273 125.748 120.300 0.292 0.000 2.805 249 Y HA 0.245 4.795 4.550 -0.000 0.000 0.331 249 Y C 0.877 176.946 175.900 0.281 0.000 1.241 249 Y CA -0.327 57.927 58.100 0.257 0.000 1.546 249 Y CB -0.034 38.619 38.460 0.323 0.000 1.248 249 Y HN 0.534 nan 8.280 nan 0.000 0.559 250 H N 3.731 122.822 119.070 0.036 0.000 2.918 250 H HA 0.535 5.091 4.556 -0.000 0.000 0.303 250 H C -1.946 173.279 175.328 -0.172 0.000 1.380 250 H CA -1.222 54.801 56.048 -0.042 0.000 1.134 250 H CB 0.924 30.715 29.762 0.048 0.000 1.842 250 H HN 0.546 nan 8.280 nan 0.000 0.533 251 L N 1.988 123.183 121.223 -0.046 0.000 2.341 251 L HA 0.533 4.873 4.340 -0.000 0.000 0.278 251 L C 0.108 176.895 176.870 -0.139 0.000 1.005 251 L CA -1.166 53.580 54.840 -0.156 0.000 0.818 251 L CB 1.840 43.825 42.059 -0.122 0.000 1.259 251 L HN 0.556 nan 8.230 nan 0.000 0.418 252 V N 1.649 121.383 119.914 -0.300 0.000 3.113 252 V HA 0.828 4.948 4.120 -0.000 0.000 0.316 252 V C -0.812 175.140 176.094 -0.236 0.000 1.125 252 V CA -0.772 61.300 62.300 -0.381 0.000 1.026 252 V CB 2.379 33.661 31.823 -0.901 0.000 1.080 252 V HN 0.477 nan 8.190 nan 0.000 0.444 253 V N 0.093 119.884 119.914 -0.205 0.000 3.087 253 V HA 0.996 5.116 4.120 -0.000 0.000 0.306 253 V C 0.080 176.175 176.094 0.002 0.000 1.187 253 V CA 0.630 62.848 62.300 -0.136 0.000 0.999 253 V CB 2.003 33.760 31.823 -0.110 0.000 1.049 253 V HN 1.671 nan 8.190 nan 0.000 0.431 254 G N 3.979 112.818 108.800 0.065 0.000 2.766 254 G HA2 0.865 4.825 3.960 -0.000 0.000 0.288 254 G HA3 0.865 4.825 3.960 -0.000 0.000 0.288 254 G C -1.406 173.601 174.900 0.179 0.000 1.408 254 G CA -0.772 44.480 45.100 0.253 0.000 0.852 254 G HN 1.096 nan 8.290 nan 0.000 0.487 255 R N -1.706 118.845 120.500 0.085 0.000 2.739 255 R HA 0.830 5.170 4.340 -0.000 0.000 0.271 255 R C -1.574 174.578 176.300 -0.247 0.000 1.010 255 R CA -0.797 55.138 56.100 -0.275 0.000 0.897 255 R CB 1.812 31.443 30.300 -1.115 0.000 1.236 255 R HN 0.750 nan 8.270 nan 0.000 0.466 256 S N -0.371 115.141 115.700 -0.313 0.000 2.537 256 S HA 0.306 4.776 4.470 -0.000 0.000 0.270 256 S C -0.152 174.368 174.600 -0.134 0.000 1.142 256 S CA -0.837 57.141 58.200 -0.370 0.000 0.870 256 S CB 1.958 64.525 63.200 -1.054 0.000 1.112 256 S HN 0.705 nan 8.310 nan 0.000 0.466 257 K N 1.211 121.521 120.400 -0.150 0.000 2.116 257 K HA 0.121 4.441 4.320 -0.000 0.000 0.203 257 K C 0.232 176.789 176.600 -0.073 0.000 1.052 257 K CA 0.815 56.975 56.287 -0.211 0.000 0.952 257 K CB -0.041 32.300 32.500 -0.266 0.000 0.729 257 K HN 0.564 nan 8.250 nan 0.000 0.446 258 Q N 0.653 120.351 119.800 -0.170 0.000 2.230 258 Q HA 0.083 4.423 4.340 -0.000 0.000 0.253 258 Q C 1.038 176.745 176.000 -0.488 0.000 0.919 258 Q CA -0.111 55.553 55.803 -0.232 0.000 0.908 258 Q CB 2.060 30.642 28.738 -0.260 0.000 1.245 258 Q HN -0.170 nan 8.270 nan 0.000 0.437 259 V N 2.929 122.346 119.914 -0.830 0.000 2.594 259 V HA -0.218 3.902 4.120 -0.000 0.000 0.253 259 V C 1.684 177.308 176.094 -0.783 0.000 1.069 259 V CA 2.661 64.267 62.300 -1.156 0.000 1.082 259 V CB -0.343 30.572 31.823 -1.514 0.000 0.680 259 V HN 0.977 nan 8.190 nan 0.000 0.469 260 T N -2.139 111.910 114.554 -0.841 0.000 3.148 260 T HA 0.482 4.832 4.350 -0.000 0.000 0.253 260 T C 0.891 175.218 174.700 -0.621 0.000 1.134 260 T CA 0.640 62.199 62.100 -0.903 0.000 1.051 260 T CB -0.201 67.908 68.868 -1.265 0.000 0.959 260 T HN 1.396 nan 8.240 nan 0.000 0.525 261 G N 1.878 110.340 108.800 -0.564 0.000 2.592 261 G HA2 0.146 4.105 3.960 -0.000 0.000 0.684 261 G HA3 0.146 4.105 3.960 -0.000 0.000 0.684 261 G C -3.232 171.438 174.900 -0.383 0.000 1.291 261 G CA -0.873 43.927 45.100 -0.499 0.000 0.891 261 G HN 0.367 nan 8.290 nan 0.000 0.544 262 P HA 0.542 nan 4.420 nan 0.000 0.292 262 P C -0.983 176.159 177.300 -0.263 0.000 1.287 262 P CA -0.462 62.530 63.100 -0.180 0.000 0.800 262 P CB 0.452 32.111 31.700 -0.068 0.000 0.945 263 Y N 2.198 122.459 120.300 -0.064 0.000 2.436 263 Y HA 0.219 4.769 4.550 -0.000 0.000 0.336 263 Y C 0.778 176.674 175.900 -0.007 0.000 1.049 263 Y CA 0.282 58.351 58.100 -0.052 0.000 1.294 263 Y CB 0.132 38.552 38.460 -0.066 0.000 1.179 263 Y HN 0.094 nan 8.280 nan 0.000 0.520 264 L N 3.936 125.224 121.223 0.109 0.000 2.342 264 L HA 0.450 4.789 4.340 -0.000 0.000 0.271 264 L C -0.245 176.742 176.870 0.195 0.000 1.008 264 L CA -1.274 53.635 54.840 0.114 0.000 0.818 264 L CB 1.699 43.806 42.059 0.081 0.000 1.296 264 L HN 0.588 nan 8.230 nan 0.000 0.427 265 D N 0.425 120.883 120.400 0.097 0.000 2.511 265 D HA 0.165 4.805 4.640 -0.000 0.000 0.276 265 D C 0.596 176.749 176.300 -0.246 0.000 1.220 265 D CA -0.505 53.470 54.000 -0.041 0.000 1.077 265 D CB 0.743 41.471 40.800 -0.118 0.000 1.126 265 D HN 0.316 nan 8.370 nan 0.000 0.583 266 K N -1.600 118.350 120.400 -0.749 0.000 2.209 266 K HA -0.092 4.227 4.320 -0.000 0.000 0.204 266 K C 1.698 178.114 176.600 -0.307 0.000 1.048 266 K CA 1.730 57.517 56.287 -0.834 0.000 0.940 266 K CB -0.320 31.604 32.500 -0.960 0.000 0.729 266 K HN 0.679 nan 8.250 nan 0.000 0.451 267 T N -3.463 110.971 114.554 -0.201 0.000 3.107 267 T HA 0.181 4.531 4.350 -0.000 0.000 0.249 267 T C 1.279 175.956 174.700 -0.037 0.000 1.096 267 T CA 0.479 62.522 62.100 -0.096 0.000 1.012 267 T CB 0.543 69.365 68.868 -0.075 0.000 0.977 267 T HN 0.321 nan 8.240 nan 0.000 0.527 268 G N 1.492 110.282 108.800 -0.016 0.000 2.175 268 G HA2 -0.256 3.704 3.960 -0.000 0.000 0.244 268 G HA3 -0.256 3.704 3.960 -0.000 0.000 0.244 268 G C 0.081 174.994 174.900 0.022 0.000 0.982 268 G CA -0.031 45.081 45.100 0.020 0.000 0.641 268 G HN 0.826 nan 8.290 nan 0.000 0.527 269 R N 1.062 121.571 120.500 0.015 0.000 2.340 269 R HA 0.389 4.729 4.340 -0.000 0.000 0.300 269 R C -0.431 175.899 176.300 0.050 0.000 1.069 269 R CA -0.506 55.612 56.100 0.031 0.000 0.984 269 R CB 0.402 30.721 30.300 0.031 0.000 1.003 269 R HN 0.135 nan 8.270 nan 0.000 0.459 270 D N 4.424 124.857 120.400 0.055 0.000 2.425 270 D HA -0.039 4.601 4.640 -0.000 0.000 0.247 270 D C 1.126 177.482 176.300 0.093 0.000 1.147 270 D CA 0.226 54.269 54.000 0.070 0.000 0.879 270 D CB 0.941 41.776 40.800 0.057 0.000 1.179 270 D HN 0.603 nan 8.370 nan 0.000 0.456 271 M N 2.781 122.451 119.600 0.115 0.000 2.358 271 M HA -0.170 4.310 4.480 -0.000 0.000 0.264 271 M C 1.303 177.676 176.300 0.122 0.000 1.064 271 M CA 0.714 56.094 55.300 0.133 0.000 1.093 271 M CB -0.154 32.517 32.600 0.119 0.000 1.401 271 M HN 0.310 nan 8.290 nan 0.000 0.440 272 N N 0.525 119.286 118.700 0.101 0.000 2.453 272 N HA -0.113 4.627 4.740 -0.000 0.000 0.183 272 N C 0.646 176.198 175.510 0.071 0.000 1.041 272 N CA 1.033 54.133 53.050 0.084 0.000 0.900 272 N CB 0.005 38.539 38.487 0.079 0.000 0.961 272 N HN 0.396 nan 8.380 nan 0.000 0.443 273 Q N -1.138 118.705 119.800 0.071 0.000 2.182 273 Q HA 0.396 4.736 4.340 -0.000 0.000 0.270 273 Q C 0.550 176.587 176.000 0.062 0.000 0.861 273 Q CA -0.020 55.816 55.803 0.055 0.000 1.098 273 Q CB 0.500 29.265 28.738 0.046 0.000 1.188 273 Q HN 0.271 nan 8.270 nan 0.000 0.464 274 G N -1.153 107.702 108.800 0.091 0.000 2.157 274 G HA2 -0.232 3.728 3.960 -0.000 0.000 0.248 274 G HA3 -0.232 3.728 3.960 -0.000 0.000 0.248 274 G C 0.486 175.542 174.900 0.261 0.000 0.979 274 G CA -0.314 44.857 45.100 0.119 0.000 0.650 274 G HN 0.594 nan 8.290 nan 0.000 0.529 275 G N -0.466 108.457 108.800 0.205 0.000 2.664 275 G HA2 0.685 4.645 3.960 -0.000 0.000 0.242 275 G HA3 0.685 4.645 3.960 -0.000 0.000 0.242 275 G C 0.570 175.593 174.900 0.205 0.000 1.225 275 G CA 0.601 45.810 45.100 0.181 0.000 0.849 275 G HN 1.843 nan 8.290 nan 0.000 0.581 276 G N -0.955 107.862 108.800 0.028 0.000 2.088 276 G HA2 0.404 4.364 3.960 -0.000 0.000 0.222 276 G HA3 0.404 4.364 3.960 -0.000 0.000 0.222 276 G C -0.704 174.018 174.900 -0.295 0.000 1.690 276 G CA -0.459 44.502 45.100 -0.232 0.000 0.923 276 G HN 0.801 nan 8.290 nan 0.000 0.730 277 S N 0.916 116.453 115.700 -0.272 0.000 2.508 277 S HA 0.560 5.030 4.470 -0.000 0.000 0.284 277 S C 0.471 174.929 174.600 -0.236 0.000 1.192 277 S CA -0.630 57.411 58.200 -0.265 0.000 1.070 277 S CB 1.508 64.486 63.200 -0.370 0.000 1.004 277 S HN 0.997 nan 8.310 nan 0.000 0.493 278 L N 3.796 124.908 121.223 -0.186 0.000 2.525 278 L HA 0.104 4.443 4.340 -0.000 0.000 0.278 278 L C 0.530 177.344 176.870 -0.094 0.000 1.218 278 L CA 0.624 55.387 54.840 -0.129 0.000 0.878 278 L CB 0.327 42.328 42.059 -0.098 0.000 1.127 278 L HN 0.756 nan 8.230 nan 0.000 0.492 279 L N 6.203 127.388 121.223 -0.062 0.000 2.519 279 L HA 0.547 4.887 4.340 -0.000 0.000 0.194 279 L C 0.017 176.857 176.870 -0.051 0.000 1.072 279 L CA 0.611 55.427 54.840 -0.039 0.000 0.845 279 L CB 0.316 42.382 42.059 0.012 0.000 1.138 279 L HN 0.598 nan 8.230 nan 0.000 0.487 280 I N 0.414 120.960 120.570 -0.041 0.000 2.743 280 I HA 0.294 4.463 4.170 -0.000 0.000 0.292 280 I C -1.586 174.535 176.117 0.006 0.000 1.343 280 I CA -0.522 60.755 61.300 -0.038 0.000 1.038 280 I CB 1.459 39.415 38.000 -0.074 0.000 1.311 280 I HN 0.258 nan 8.210 nan 0.000 0.426 281 K N 5.297 125.705 120.400 0.013 0.000 2.349 281 K HA 0.844 5.164 4.320 -0.000 0.000 0.243 281 K C -0.268 176.384 176.600 0.086 0.000 1.058 281 K CA -0.870 55.453 56.287 0.060 0.000 0.871 281 K CB 1.651 34.135 32.500 -0.027 0.000 1.337 281 K HN 0.543 nan 8.250 nan 0.000 0.469 282 G N 0.007 108.893 108.800 0.144 0.000 2.580 282 G HA2 0.347 4.307 3.960 -0.000 0.000 0.278 282 G HA3 0.347 4.307 3.960 -0.000 0.000 0.278 282 G C -0.758 174.243 174.900 0.168 0.000 1.212 282 G CA -0.542 44.677 45.100 0.199 0.000 0.939 282 G HN 0.855 nan 8.290 nan 0.000 0.513 283 N N -2.477 116.351 118.700 0.214 0.000 3.343 283 N HA 0.244 4.984 4.740 -0.000 0.000 0.330 283 N C 0.825 176.427 175.510 0.154 0.000 1.560 283 N CA -0.861 52.288 53.050 0.165 0.000 0.752 283 N CB 0.833 39.417 38.487 0.161 0.000 1.863 283 N HN 0.364 nan 8.380 nan 0.000 0.636 284 K N -0.171 120.292 120.400 0.105 0.000 2.089 284 K HA -0.137 4.183 4.320 -0.000 0.000 0.210 284 K C 1.338 177.943 176.600 0.010 0.000 1.048 284 K CA 1.621 57.945 56.287 0.060 0.000 0.926 284 K CB -0.241 32.284 32.500 0.041 0.000 0.714 284 K HN 0.397 nan 8.250 nan 0.000 0.448 285 R N -0.901 119.591 120.500 -0.013 0.000 2.254 285 R HA 0.052 4.392 4.340 -0.000 0.000 0.195 285 R C -0.197 175.775 176.300 -0.546 0.000 0.957 285 R CA 0.289 56.225 56.100 -0.273 0.000 1.024 285 R CB 0.334 30.467 30.300 -0.278 0.000 0.952 285 R HN 0.162 nan 8.270 nan 0.000 0.484 286 W N 0.678 122.036 121.300 0.097 0.000 2.521 286 W HA 0.376 5.036 4.660 -0.000 0.000 0.310 286 W C -1.218 175.424 176.519 0.206 0.000 1.000 286 W CA -0.576 56.855 57.345 0.145 0.000 1.353 286 W CB 1.608 31.134 29.460 0.110 0.000 1.276 286 W HN -0.354 nan 8.180 nan 0.000 0.417 287 V N 3.712 123.893 119.914 0.445 0.000 2.380 287 V HA 0.749 4.869 4.120 -0.000 0.000 0.286 287 V C 0.414 176.824 176.094 0.528 0.000 1.015 287 V CA -0.400 62.150 62.300 0.416 0.000 0.834 287 V CB 0.724 32.757 31.823 0.351 0.000 1.009 287 V HN 0.674 nan 8.190 nan 0.000 0.428 288 G N 4.289 113.445 108.800 0.593 0.000 3.271 288 G HA2 0.831 4.791 3.960 -0.000 0.000 0.174 288 G HA3 0.831 4.791 3.960 -0.000 0.000 0.174 288 G C -0.740 174.490 174.900 0.550 0.000 1.385 288 G CA -0.226 45.179 45.100 0.509 0.000 0.979 288 G HN 0.878 nan 8.290 nan 0.000 0.610 289 L N -3.548 117.931 121.223 0.428 0.000 2.653 289 L HA 0.910 5.250 4.340 -0.000 0.000 0.257 289 L C -0.095 176.768 176.870 -0.012 0.000 0.969 289 L CA 0.014 54.954 54.840 0.167 0.000 0.869 289 L CB 1.365 43.452 42.059 0.045 0.000 1.439 289 L HN 1.544 nan 8.230 nan 0.000 0.414 290 G N -0.759 107.865 108.800 -0.294 0.000 2.452 290 G HA2 0.334 4.294 3.960 -0.000 0.000 0.224 290 G HA3 0.334 4.294 3.960 -0.000 0.000 0.224 290 G C -0.693 173.949 174.900 -0.430 0.000 1.208 290 G CA 0.147 44.954 45.100 -0.488 0.000 0.946 290 G HN 1.647 nan 8.290 nan 0.000 0.481 291 H N 0.356 119.207 119.070 -0.365 0.000 2.514 291 H HA -0.176 4.380 4.556 -0.000 0.000 0.318 291 H C 0.647 175.878 175.328 -0.162 0.000 0.994 291 H CA 0.948 56.930 56.048 -0.109 0.000 1.056 291 H CB -1.144 28.689 29.762 0.118 0.000 1.621 291 H HN 0.825 nan 8.280 nan 0.000 0.360 292 N N 0.713 119.340 118.700 -0.123 0.000 2.458 292 N HA 0.522 5.262 4.740 -0.000 0.000 0.271 292 N C -0.699 174.562 175.510 -0.415 0.000 1.210 292 N CA -0.361 52.529 53.050 -0.266 0.000 0.978 292 N CB 2.145 40.382 38.487 -0.416 0.000 1.206 292 N HN 0.180 nan 8.380 nan 0.000 0.536 293 S N -1.054 114.243 115.700 -0.672 0.000 2.599 293 S HA 0.860 5.330 4.470 -0.000 0.000 0.294 293 S C -1.661 172.179 174.600 -1.267 0.000 1.094 293 S CA -0.526 56.924 58.200 -1.249 0.000 0.931 293 S CB 1.049 64.047 63.200 -0.338 0.000 1.093 293 S HN 0.935 nan 8.310 nan 0.000 0.488 294 A N 1.923 123.759 122.820 -1.640 0.000 2.566 294 A HA 0.778 5.098 4.320 -0.000 0.000 0.297 294 A C -2.263 174.768 177.584 -0.921 0.000 1.059 294 A CA -0.490 51.007 52.037 -0.901 0.000 0.691 294 A CB 0.845 19.469 19.000 -0.627 0.000 1.282 294 A HN 0.734 nan 8.150 nan 0.000 0.401 295 Y N -0.580 119.531 120.300 -0.315 0.000 2.597 295 Y HA 0.620 5.170 4.550 -0.000 0.000 0.340 295 Y C 0.225 175.872 175.900 -0.422 0.000 1.097 295 Y CA -0.664 57.192 58.100 -0.407 0.000 1.037 295 Y CB 2.453 40.330 38.460 -0.971 0.000 1.305 295 Y HN 0.518 nan 8.280 nan 0.000 0.463 296 T N 2.728 117.239 114.554 -0.072 0.000 2.756 296 T HA 0.307 4.657 4.350 -0.000 0.000 0.290 296 T C -1.371 173.417 174.700 0.148 0.000 0.985 296 T CA -0.518 61.605 62.100 0.039 0.000 0.955 296 T CB 0.093 69.025 68.868 0.106 0.000 0.930 296 T HN 0.299 nan 8.240 nan 0.000 0.451 297 W N 1.712 123.265 121.300 0.421 0.000 2.600 297 W HA 0.293 4.953 4.660 -0.000 0.000 0.325 297 W C -0.253 176.474 176.519 0.347 0.000 1.034 297 W CA -1.232 56.355 57.345 0.404 0.000 1.226 297 W CB 0.519 30.252 29.460 0.455 0.000 1.379 297 W HN 0.657 nan 8.180 nan 0.000 0.466 298 D N 1.739 122.426 120.400 0.479 0.000 2.704 298 D HA -0.148 4.492 4.640 -0.000 0.000 0.232 298 D C 1.313 177.770 176.300 0.262 0.000 1.183 298 D CA 2.238 56.429 54.000 0.320 0.000 0.647 298 D CB -1.160 39.826 40.800 0.310 0.000 1.013 298 D HN 0.882 nan 8.370 nan 0.000 0.415 299 G N -0.740 108.193 108.800 0.221 0.000 2.162 299 G HA2 -0.372 3.588 3.960 -0.000 0.000 0.260 299 G HA3 -0.372 3.588 3.960 -0.000 0.000 0.260 299 G C 0.298 175.278 174.900 0.134 0.000 0.976 299 G CA 0.929 46.119 45.100 0.150 0.000 0.655 299 G HN 0.559 nan 8.290 nan 0.000 0.533 300 K N 0.031 120.538 120.400 0.177 0.000 2.477 300 K HA 0.537 4.857 4.320 -0.000 0.000 0.255 300 K C -1.405 175.166 176.600 -0.049 0.000 0.952 300 K CA -0.997 55.321 56.287 0.051 0.000 0.826 300 K CB 1.585 34.102 32.500 0.029 0.000 1.331 300 K HN 0.047 nan 8.250 nan 0.000 0.437 301 D N 1.127 121.370 120.400 -0.262 0.000 2.181 301 D HA 0.359 4.999 4.640 -0.000 0.000 0.248 301 D C -0.942 174.952 176.300 -0.677 0.000 1.020 301 D CA -0.006 53.844 54.000 -0.250 0.000 0.891 301 D CB 1.001 41.826 40.800 0.041 0.000 1.187 301 D HN 0.284 nan 8.370 nan 0.000 0.443 302 Y N 0.007 120.164 120.300 -0.239 0.000 2.534 302 Y HA 0.381 4.931 4.550 -0.000 0.000 0.345 302 Y C -0.580 175.105 175.900 -0.358 0.000 1.031 302 Y CA -1.200 56.727 58.100 -0.289 0.000 1.022 302 Y CB 1.804 40.105 38.460 -0.264 0.000 1.292 302 Y HN 0.150 nan 8.280 nan 0.000 0.459 303 L N 3.321 124.414 121.223 -0.216 0.000 2.282 303 L HA 0.802 5.142 4.340 -0.000 0.000 0.288 303 L C -1.297 175.418 176.870 -0.260 0.000 1.033 303 L CA -0.547 54.090 54.840 -0.339 0.000 0.807 303 L CB 1.084 42.908 42.059 -0.391 0.000 1.209 303 L HN 0.461 nan 8.230 nan 0.000 0.423 304 V N 6.429 126.177 119.914 -0.275 0.000 2.495 304 V HA 0.717 4.837 4.120 -0.000 0.000 0.298 304 V C -0.464 175.496 176.094 -0.223 0.000 1.031 304 V CA -0.509 61.682 62.300 -0.180 0.000 0.871 304 V CB 1.517 33.343 31.823 0.006 0.000 0.988 304 V HN 0.786 nan 8.190 nan 0.000 0.432 305 L N 1.687 122.791 121.223 -0.200 0.000 2.838 305 L HA 0.678 5.018 4.340 -0.000 0.000 0.266 305 L C -0.612 176.167 176.870 -0.151 0.000 1.040 305 L CA -0.756 53.956 54.840 -0.214 0.000 0.906 305 L CB 1.909 43.799 42.059 -0.282 0.000 1.501 305 L HN 0.798 nan 8.230 nan 0.000 0.407 306 H N 0.278 119.258 119.070 -0.151 0.000 2.502 306 H HA 0.964 5.520 4.556 -0.000 0.000 0.338 306 H C -1.370 173.825 175.328 -0.223 0.000 1.155 306 H CA -0.624 55.312 56.048 -0.187 0.000 1.237 306 H CB 2.011 31.640 29.762 -0.223 0.000 1.534 306 H HN 1.067 nan 8.280 nan 0.000 0.523 307 A N 2.936 125.765 122.820 0.014 0.000 2.427 307 A HA 0.406 4.726 4.320 -0.000 0.000 0.298 307 A C -1.975 175.808 177.584 0.331 0.000 1.036 307 A CA -0.791 51.294 52.037 0.080 0.000 0.701 307 A CB 0.978 19.951 19.000 -0.046 0.000 1.250 307 A HN 0.631 nan 8.150 nan 0.000 0.412 308 Y N 1.178 121.823 120.300 0.576 0.000 2.452 308 Y HA 0.352 4.902 4.550 -0.000 0.000 0.348 308 Y C 0.803 176.893 175.900 0.317 0.000 0.985 308 Y CA -0.087 58.279 58.100 0.444 0.000 1.214 308 Y CB 0.876 39.575 38.460 0.399 0.000 1.136 308 Y HN 0.746 nan 8.280 nan 0.000 0.523 309 E N 2.637 122.957 120.200 0.200 0.000 2.129 309 E HA 0.334 4.684 4.350 -0.000 0.000 0.283 309 E C 0.641 176.956 176.600 -0.475 0.000 1.080 309 E CA -0.058 56.051 56.400 -0.484 0.000 0.867 309 E CB 0.773 30.178 29.700 -0.491 0.000 1.056 309 E HN 0.874 nan 8.360 nan 0.000 0.404 310 A N 4.342 126.795 122.820 -0.611 0.000 2.019 310 A HA -0.124 4.196 4.320 -0.000 0.000 0.219 310 A C 1.980 179.166 177.584 -0.662 0.000 1.164 310 A CA 1.529 53.068 52.037 -0.831 0.000 0.644 310 A CB -0.217 18.482 19.000 -0.501 0.000 0.805 310 A HN 0.690 nan 8.150 nan 0.000 0.449 311 A N -1.234 121.299 122.820 -0.477 0.000 2.208 311 A HA 0.146 4.466 4.320 -0.000 0.000 0.209 311 A C 0.955 178.392 177.584 -0.244 0.000 1.161 311 A CA 1.214 53.061 52.037 -0.316 0.000 0.782 311 A CB -0.100 18.746 19.000 -0.257 0.000 0.816 311 A HN 0.332 nan 8.150 nan 0.000 0.477 312 D N 0.063 120.309 120.400 -0.257 0.000 2.886 312 D HA 0.151 4.791 4.640 -0.000 0.000 0.355 312 D C -0.329 175.909 176.300 -0.103 0.000 1.274 312 D CA -0.429 53.488 54.000 -0.139 0.000 0.836 312 D CB -0.788 39.960 40.800 -0.086 0.000 1.109 312 D HN 0.115 nan 8.370 nan 0.000 0.488 313 N N 1.550 120.168 118.700 -0.136 0.000 2.708 313 N HA -0.291 4.449 4.740 -0.000 0.000 0.249 313 N C -0.377 175.228 175.510 0.157 0.000 1.097 313 N CA 0.927 53.977 53.050 0.000 0.000 0.710 313 N CB -1.550 36.962 38.487 0.042 0.000 1.032 313 N HN 0.539 nan 8.380 nan 0.000 0.551 314 Y N -4.052 116.252 120.300 0.007 0.000 4.079 314 Y HA -0.269 4.281 4.550 -0.000 0.000 0.223 314 Y C 0.821 176.826 175.900 0.175 0.000 1.155 314 Y CA 0.428 58.573 58.100 0.075 0.000 1.805 314 Y CB -1.716 36.749 38.460 0.008 0.000 1.571 314 Y HN 0.362 nan 8.280 nan 0.000 0.654 315 L N 3.235 124.586 121.223 0.213 0.000 2.477 315 L HA 0.101 4.441 4.340 -0.000 0.000 0.272 315 L C 0.799 177.836 176.870 0.278 0.000 1.157 315 L CA -0.447 54.520 54.840 0.211 0.000 0.889 315 L CB 0.492 42.621 42.059 0.117 0.000 1.158 315 L HN 0.240 nan 8.230 nan 0.000 0.473 316 Q N 4.530 124.517 119.800 0.312 0.000 2.286 316 Q HA 0.094 4.434 4.340 -0.000 0.000 0.290 316 Q C -1.043 175.050 176.000 0.156 0.000 1.049 316 Q CA 0.372 56.288 55.803 0.189 0.000 0.923 316 Q CB 0.385 29.160 28.738 0.061 0.000 1.183 316 Q HN 0.424 nan 8.270 nan 0.000 0.383 317 K N 2.674 123.184 120.400 0.183 0.000 2.371 317 K HA 0.377 4.697 4.320 -0.000 0.000 0.251 317 K C -0.387 176.260 176.600 0.080 0.000 0.934 317 K CA -1.252 55.131 56.287 0.159 0.000 0.798 317 K CB 1.925 34.600 32.500 0.291 0.000 1.204 317 K HN 0.654 nan 8.250 nan 0.000 0.427 318 L N 1.899 123.143 121.223 0.034 0.000 2.490 318 L HA 0.131 4.471 4.340 -0.000 0.000 0.274 318 L C -0.702 176.196 176.870 0.047 0.000 1.201 318 L CA 0.846 55.681 54.840 -0.007 0.000 0.869 318 L CB 0.121 42.131 42.059 -0.081 0.000 1.123 318 L HN 0.395 nan 8.230 nan 0.000 0.484 319 K N 5.418 125.745 120.400 -0.121 0.000 2.541 319 K HA 0.594 4.914 4.320 -0.000 0.000 0.250 319 K C -1.399 174.906 176.600 -0.492 0.000 0.950 319 K CA -0.156 55.968 56.287 -0.271 0.000 0.805 319 K CB 1.383 33.716 32.500 -0.280 0.000 1.166 319 K HN 0.564 nan 8.250 nan 0.000 0.430 320 I N 5.397 125.388 120.570 -0.965 0.000 2.389 320 I HA 0.451 4.621 4.170 -0.000 0.000 0.288 320 I C -0.656 175.208 176.117 -0.422 0.000 0.999 320 I CA -0.889 60.024 61.300 -0.645 0.000 1.129 320 I CB 0.957 38.557 38.000 -0.667 0.000 1.288 320 I HN 0.262 nan 8.210 nan 0.000 0.444 321 L N 5.067 126.158 121.223 -0.219 0.000 2.370 321 L HA 0.523 4.863 4.340 -0.000 0.000 0.266 321 L C -0.290 176.495 176.870 -0.143 0.000 1.002 321 L CA -1.057 53.685 54.840 -0.163 0.000 0.818 321 L CB 1.691 43.624 42.059 -0.211 0.000 1.325 321 L HN 0.501 nan 8.230 nan 0.000 0.418 322 N N 2.205 120.776 118.700 -0.214 0.000 2.452 322 N HA 0.138 4.877 4.740 -0.000 0.000 0.266 322 N C -0.663 174.441 175.510 -0.677 0.000 1.209 322 N CA -0.297 52.472 53.050 -0.469 0.000 0.929 322 N CB 1.542 39.754 38.487 -0.459 0.000 1.063 322 N HN 0.290 nan 8.380 nan 0.000 0.472 323 L N 5.487 126.307 121.223 -0.671 0.000 2.261 323 L HA 0.197 4.537 4.340 -0.000 0.000 0.289 323 L C 0.037 176.448 176.870 -0.766 0.000 1.059 323 L CA -0.229 54.207 54.840 -0.672 0.000 0.816 323 L CB -0.263 41.479 42.059 -0.528 0.000 1.191 323 L HN 0.468 nan 8.230 nan 0.000 0.431 324 H N 3.184 121.914 119.070 -0.565 0.000 2.523 324 H HA 0.460 5.016 4.556 -0.000 0.000 0.345 324 H C -1.294 173.574 175.328 -0.767 0.000 1.261 324 H CA -0.373 55.406 56.048 -0.448 0.000 1.343 324 H CB 0.979 30.610 29.762 -0.220 0.000 1.650 324 H HN 0.571 nan 8.280 nan 0.000 0.591 325 W N 0.891 122.237 121.300 0.077 0.000 3.042 325 W HA 0.187 4.847 4.660 -0.000 0.000 0.337 325 W C -0.419 176.113 176.519 0.021 0.000 1.086 325 W CA -0.799 56.549 57.345 0.005 0.000 1.236 325 W CB 0.871 30.297 29.460 -0.057 0.000 1.381 325 W HN 0.555 nan 8.180 nan 0.000 0.472 326 D N 0.123 120.665 120.400 0.237 0.000 2.433 326 D HA 0.374 5.013 4.640 -0.000 0.000 0.255 326 D C 1.484 177.879 176.300 0.158 0.000 1.226 326 D CA -0.197 53.899 54.000 0.161 0.000 1.015 326 D CB 0.351 41.236 40.800 0.140 0.000 1.091 326 D HN 0.445 nan 8.370 nan 0.000 0.527 327 G N -1.087 107.782 108.800 0.115 0.000 2.422 327 G HA2 -0.216 3.744 3.960 -0.000 0.000 0.218 327 G HA3 -0.216 3.744 3.960 -0.000 0.000 0.218 327 G C 0.993 175.961 174.900 0.113 0.000 1.140 327 G CA 0.322 45.478 45.100 0.093 0.000 0.775 327 G HN 0.643 nan 8.290 nan 0.000 0.545 328 E N -0.281 120.018 120.200 0.165 0.000 2.489 328 E HA 0.295 4.645 4.350 -0.000 0.000 0.193 328 E C 1.614 178.360 176.600 0.242 0.000 1.057 328 E CA 0.219 56.750 56.400 0.218 0.000 0.866 328 E CB 0.155 30.008 29.700 0.255 0.000 0.916 328 E HN 0.391 nan 8.360 nan 0.000 0.500 329 G N 0.897 109.804 108.800 0.178 0.000 2.144 329 G HA2 -0.218 3.742 3.960 -0.000 0.000 0.218 329 G HA3 -0.218 3.742 3.960 -0.000 0.000 0.218 329 G C -0.596 174.280 174.900 -0.040 0.000 0.988 329 G CA -0.387 44.723 45.100 0.017 0.000 0.659 329 G HN 0.157 nan 8.290 nan 0.000 0.522 330 W N 1.119 122.539 121.300 0.199 0.000 2.551 330 W HA 0.614 5.274 4.660 -0.000 0.000 0.330 330 W C -1.753 174.829 176.519 0.106 0.000 1.063 330 W CA -2.415 55.044 57.345 0.190 0.000 1.222 330 W CB 1.321 30.826 29.460 0.076 0.000 1.349 330 W HN -0.058 nan 8.180 nan 0.000 0.536 331 P HA -0.010 nan 4.420 nan 0.000 0.270 331 P C -1.115 176.043 177.300 -0.238 0.000 1.223 331 P CA 0.046 62.828 63.100 -0.530 0.000 0.785 331 P CB 0.985 32.264 31.700 -0.702 0.000 0.923 332 Q N 0.288 119.880 119.800 -0.346 0.000 2.327 332 Q HA 0.483 4.823 4.340 -0.000 0.000 0.265 332 Q C -1.543 174.349 176.000 -0.179 0.000 0.993 332 Q CA -0.757 54.950 55.803 -0.161 0.000 0.885 332 Q CB 2.238 30.939 28.738 -0.063 0.000 1.379 332 Q HN 0.348 nan 8.270 nan 0.000 0.408 333 V N -0.561 119.276 119.914 -0.130 0.000 3.074 333 V HA 0.654 4.774 4.120 -0.000 0.000 0.314 333 V C -0.913 175.151 176.094 -0.050 0.000 1.117 333 V CA -0.904 61.322 62.300 -0.124 0.000 1.014 333 V CB 2.048 33.759 31.823 -0.186 0.000 1.057 333 V HN 0.783 nan 8.190 nan 0.000 0.438 334 D N 1.313 121.694 120.400 -0.033 0.000 2.412 334 D HA 0.235 4.875 4.640 -0.000 0.000 0.224 334 D C 1.069 177.347 176.300 -0.036 0.000 1.093 334 D CA 0.048 54.042 54.000 -0.009 0.000 0.850 334 D CB 1.664 42.483 40.800 0.032 0.000 1.046 334 D HN 0.918 nan 8.370 nan 0.000 0.507 335 E N 2.770 122.950 120.200 -0.032 0.000 2.333 335 E HA -0.186 4.164 4.350 -0.000 0.000 0.198 335 E C 0.842 177.426 176.600 -0.028 0.000 1.007 335 E CA 0.931 57.307 56.400 -0.040 0.000 0.845 335 E CB 0.077 29.767 29.700 -0.016 0.000 0.766 335 E HN 0.301 nan 8.360 nan 0.000 0.507 336 K N 0.725 121.124 120.400 -0.001 0.000 2.362 336 K HA -0.084 4.236 4.320 -0.000 0.000 0.200 336 K C 1.671 178.275 176.600 0.006 0.000 1.046 336 K CA 1.231 57.530 56.287 0.020 0.000 0.952 336 K CB 0.062 32.581 32.500 0.030 0.000 0.753 336 K HN 0.281 nan 8.250 nan 0.000 0.466 337 E N 0.724 120.910 120.200 -0.024 0.000 2.347 337 E HA -0.106 4.244 4.350 -0.000 0.000 0.196 337 E C 1.566 178.119 176.600 -0.079 0.000 1.008 337 E CA 0.451 56.837 56.400 -0.023 0.000 0.852 337 E CB -0.049 29.630 29.700 -0.035 0.000 0.783 337 E HN 0.296 nan 8.360 nan 0.000 0.505 338 L N 1.125 122.232 121.223 -0.192 0.000 2.187 338 L HA -0.219 4.121 4.340 -0.000 0.000 0.213 338 L C 1.626 178.294 176.870 -0.336 0.000 1.100 338 L CA 0.914 55.469 54.840 -0.474 0.000 0.765 338 L CB -0.286 41.341 42.059 -0.719 0.000 0.904 338 L HN 0.124 nan 8.230 nan 0.000 0.437 339 D N -1.236 119.159 120.400 -0.008 0.000 2.338 339 D HA -0.062 4.578 4.640 -0.000 0.000 0.224 339 D C 2.348 178.712 176.300 0.107 0.000 0.967 339 D CA 1.440 55.542 54.000 0.170 0.000 0.896 339 D CB 0.083 41.006 40.800 0.204 0.000 1.028 339 D HN 0.297 nan 8.370 nan 0.000 0.493 340 S N -0.154 115.589 115.700 0.071 0.000 2.414 340 S HA -0.140 4.330 4.470 -0.000 0.000 0.227 340 S C 0.937 175.573 174.600 0.060 0.000 1.022 340 S CA -0.086 58.151 58.200 0.061 0.000 0.958 340 S CB -0.684 62.551 63.200 0.058 0.000 0.797 340 S HN 0.225 nan 8.310 nan 0.000 0.493 341 Y N 2.461 122.745 120.300 -0.025 0.000 2.531 341 Y HA 0.543 5.093 4.550 -0.000 0.000 0.347 341 Y C -0.618 175.277 175.900 -0.009 0.000 1.024 341 Y CA -1.027 57.057 58.100 -0.027 0.000 1.306 341 Y CB -0.001 38.425 38.460 -0.058 0.000 1.149 341 Y HN 0.173 nan 8.280 nan 0.000 0.527 342 I N 6.930 127.124 120.570 -0.626 0.000 2.466 342 I HA 0.191 4.361 4.170 -0.000 0.000 0.279 342 I C -0.230 175.556 176.117 -0.551 0.000 1.033 342 I CA -0.648 60.405 61.300 -0.412 0.000 1.123 342 I CB 1.108 39.014 38.000 -0.157 0.000 1.237 342 I HN 0.604 nan 8.210 nan 0.000 0.460 343 S N 5.704 121.099 115.700 -0.508 0.000 2.614 343 S HA 0.479 4.949 4.470 -0.000 0.000 0.265 343 S C -0.305 174.264 174.600 -0.052 0.000 1.303 343 S CA -0.669 57.411 58.200 -0.199 0.000 1.000 343 S CB 1.411 64.683 63.200 0.120 0.000 0.935 343 S HN 0.512 nan 8.310 nan 0.000 0.551 344 Q N 0.741 120.560 119.800 0.032 0.000 2.347 344 Q HA 0.378 4.718 4.340 -0.000 0.000 0.271 344 Q C -1.024 175.039 176.000 0.105 0.000 1.064 344 Q CA -0.419 55.407 55.803 0.038 0.000 0.800 344 Q CB 2.418 31.156 28.738 -0.001 0.000 1.304 344 Q HN 0.821 nan 8.270 nan 0.000 0.438 345 R N 3.165 123.719 120.500 0.091 0.000 2.204 345 R HA 0.406 4.746 4.340 -0.000 0.000 0.341 345 R C -0.216 176.149 176.300 0.109 0.000 1.035 345 R CA -0.129 56.047 56.100 0.128 0.000 0.887 345 R CB 0.251 30.620 30.300 0.115 0.000 1.114 345 R HN 0.548 nan 8.270 nan 0.000 0.473 346 L N 0.000 121.295 121.223 0.121 0.000 2.949 346 L HA 0.000 4.340 4.340 -0.000 0.000 0.249 346 L CA 0.000 54.892 54.840 0.086 0.000 0.813 346 L CB 0.000 42.098 42.059 0.066 0.000 0.961 346 L HN 0.000 nan 8.230 nan 0.000 0.502