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 1hl8_1_B DATA FIRST_RESID 7 DATA SEQUENCE RYKPDWESLR EHTVPKWFDK AKFGIFIHWG IYSVPGWATX XXXXXXXXXD DATA SEQUENCE AWFFQNPYAE WYENSLRIKE SPTWEYHVKT YGENFEYEKF ADLFTAEKWD DATA SEQUENCE PQEWADLFKK AGAKYVIPTT KHHDGFCLWG TKYTDFNSVK RGPKRDLVGD DATA SEQUENCE LAKAVREAGL RFGVYYSGGL DWRFTTEPIR YPEDLSYIRP NTYEYADYAY DATA SEQUENCE KQVMELVDLY LPDVLWNDMG WPEKGKEDLK YLFAYYYNKH PEGSVNDRWG DATA SEQUENCE VPHWDFKTAE YHXXXXXXLP GYKWEFTRGI GLSFGYNRNE XXXHMLSVEQ DATA SEQUENCE LVYTLVDVVS KGGNLLLNVG PKGDGTIPDL QXERLLGLGE WLRKYGDAIY DATA SEQUENCE GTSVWERCCA KTEDGTEIRF TRKCNRIFVI FLGIPTGEKI VIEDLNLSAG DATA SEQUENCE TVRHFLTGER LSFKNVGKNL EITVPKKLLE TDSITLVLEA V 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 7 R HA 0.000 nan 4.340 nan 0.000 0.208 7 R C 0.000 176.172 176.300 -0.214 0.000 0.893 7 R CA 0.000 55.996 56.100 -0.173 0.000 0.921 7 R CB 0.000 30.259 30.300 -0.069 0.000 0.687 8 Y N 2.692 122.993 120.300 0.002 0.000 2.319 8 Y HA 0.364 4.917 4.550 0.005 0.000 0.328 8 Y C 0.654 176.547 175.900 -0.012 0.000 1.133 8 Y CA 0.199 58.302 58.100 0.005 0.000 1.265 8 Y CB 0.994 39.487 38.460 0.056 0.000 1.218 8 Y HN 0.216 nan 8.280 nan 0.000 0.508 9 K N 4.730 125.191 120.400 0.102 0.000 2.123 9 K HA 0.334 4.657 4.320 0.005 0.000 0.248 9 K C -2.479 174.077 176.600 -0.074 0.000 0.969 9 K CA -2.061 54.231 56.287 0.008 0.000 0.882 9 K CB 1.031 33.514 32.500 -0.029 0.000 1.080 9 K HN 0.309 nan 8.250 nan 0.000 0.441 10 P HA 0.044 nan 4.420 nan 0.000 0.220 10 P C -1.727 175.234 177.300 -0.565 0.000 1.806 10 P CA -0.053 62.790 63.100 -0.429 0.000 0.976 10 P CB -0.592 30.779 31.700 -0.548 0.000 1.952 11 D N -2.132 117.995 120.400 -0.454 0.000 2.602 11 D HA 0.216 4.860 4.640 0.005 0.000 0.236 11 D C 0.437 176.518 176.300 -0.365 0.000 1.209 11 D CA -0.904 52.769 54.000 -0.545 0.000 0.831 11 D CB 0.184 40.794 40.800 -0.317 0.000 1.478 11 D HN -0.067 nan 8.370 nan 0.000 0.438 12 W N 0.125 121.368 121.300 -0.095 0.000 2.363 12 W HA -0.047 4.616 4.660 0.005 0.000 0.296 12 W C 2.113 178.593 176.519 -0.065 0.000 1.212 12 W CA 0.628 57.929 57.345 -0.074 0.000 1.260 12 W CB -0.089 29.348 29.460 -0.038 0.000 1.131 12 W HN 0.601 nan 8.180 nan 0.000 0.530 13 E N 0.447 120.728 120.200 0.135 0.000 2.085 13 E HA -0.199 4.154 4.350 0.005 0.000 0.194 13 E C 2.098 178.722 176.600 0.040 0.000 0.994 13 E CA 1.863 58.306 56.400 0.072 0.000 0.801 13 E CB -0.127 29.597 29.700 0.040 0.000 0.743 13 E HN 0.134 nan 8.360 nan 0.000 0.453 14 S N 0.463 116.172 115.700 0.014 0.000 2.387 14 S HA -0.058 4.415 4.470 0.005 0.000 0.226 14 S C 1.935 176.587 174.600 0.087 0.000 1.026 14 S CA 0.577 58.795 58.200 0.031 0.000 0.972 14 S CB -0.097 63.108 63.200 0.008 0.000 0.814 14 S HN 0.238 nan 8.310 nan 0.000 0.477 15 L N 0.790 122.027 121.223 0.023 0.000 2.291 15 L HA 0.055 4.398 4.340 0.005 0.000 0.214 15 L C 2.320 179.068 176.870 -0.202 0.000 1.120 15 L CA 0.797 55.586 54.840 -0.085 0.000 0.799 15 L CB -0.278 41.634 42.059 -0.245 0.000 0.925 15 L HN 0.159 nan 8.230 nan 0.000 0.446 16 R N -0.116 120.358 120.500 -0.044 0.000 2.307 16 R HA -0.083 4.260 4.340 0.005 0.000 0.199 16 R C 1.829 178.160 176.300 0.052 0.000 1.000 16 R CA 0.367 56.497 56.100 0.050 0.000 1.023 16 R CB -0.061 30.270 30.300 0.051 0.000 0.908 16 R HN 0.398 nan 8.270 nan 0.000 0.473 17 E N -0.343 119.910 120.200 0.088 0.000 2.153 17 E HA -0.178 4.175 4.350 0.005 0.000 0.194 17 E C 0.068 176.767 176.600 0.165 0.000 0.988 17 E CA 0.751 57.222 56.400 0.118 0.000 0.811 17 E CB -0.088 29.694 29.700 0.136 0.000 0.746 17 E HN 0.325 nan 8.360 nan 0.000 0.466 18 H N 1.226 120.324 119.070 0.047 0.000 3.017 18 H HA 0.046 4.605 4.556 0.006 0.000 0.276 18 H C -0.483 174.751 175.328 -0.158 0.000 1.062 18 H CA -0.084 55.825 56.048 -0.232 0.000 1.486 18 H CB 0.226 29.387 29.762 -1.002 0.000 1.507 18 H HN -0.086 nan 8.280 nan 0.000 0.508 19 T N 1.319 115.564 114.554 -0.514 0.000 2.943 19 T HA 0.246 4.599 4.350 0.005 0.000 0.284 19 T C 0.120 174.506 174.700 -0.524 0.000 1.015 19 T CA -0.992 60.879 62.100 -0.381 0.000 1.042 19 T CB 1.454 70.199 68.868 -0.205 0.000 1.055 19 T HN 0.467 nan 8.240 nan 0.000 0.500 20 V N 3.501 123.246 119.914 -0.282 0.000 2.625 20 V HA 0.159 4.282 4.120 0.005 0.000 0.305 20 V C -2.041 173.902 176.094 -0.251 0.000 1.055 20 V CA -1.013 61.154 62.300 -0.223 0.000 1.209 20 V CB -0.262 31.537 31.823 -0.040 0.000 0.877 20 V HN 0.829 nan 8.190 nan 0.000 0.489 21 P HA 0.210 nan 4.420 nan 0.000 0.272 21 P C 0.535 177.700 177.300 -0.225 0.000 1.240 21 P CA -0.341 62.621 63.100 -0.231 0.000 0.791 21 P CB 0.516 32.117 31.700 -0.164 0.000 0.978 22 K N 0.847 121.201 120.400 -0.077 0.000 2.063 22 K HA -0.129 4.194 4.320 0.005 0.000 0.208 22 K C 1.953 178.549 176.600 -0.006 0.000 1.048 22 K CA 1.725 58.003 56.287 -0.015 0.000 0.928 22 K CB -0.397 32.138 32.500 0.058 0.000 0.713 22 K HN 0.705 nan 8.250 nan 0.000 0.442 23 W N 0.380 121.713 121.300 0.056 0.000 2.374 23 W HA -0.190 4.473 4.660 0.005 0.000 0.288 23 W C 1.565 178.108 176.519 0.039 0.000 1.218 23 W CA 0.296 57.673 57.345 0.052 0.000 1.245 23 W CB -1.045 28.449 29.460 0.058 0.000 1.126 23 W HN -0.058 nan 8.180 nan 0.000 0.545 24 F N 2.814 122.054 119.950 -1.183 0.000 2.113 24 F HA -0.157 4.373 4.527 0.005 0.000 0.297 24 F C 2.314 177.821 175.800 -0.488 0.000 1.103 24 F CA 2.548 59.823 58.000 -1.208 0.000 1.248 24 F CB -0.842 37.296 39.000 -1.437 0.000 0.999 24 F HN -0.113 nan 8.300 nan 0.000 0.475 25 D N -0.295 119.961 120.400 -0.239 0.000 2.178 25 D HA -0.187 4.456 4.640 0.005 0.000 0.201 25 D C 1.935 178.162 176.300 -0.120 0.000 0.980 25 D CA 1.357 55.263 54.000 -0.156 0.000 0.842 25 D CB -0.065 40.709 40.800 -0.042 0.000 0.948 25 D HN 0.255 nan 8.370 nan 0.000 0.472 26 K N -0.418 119.954 120.400 -0.047 0.000 2.365 26 K HA 0.133 4.456 4.320 0.005 0.000 0.197 26 K C 1.935 178.609 176.600 0.122 0.000 1.042 26 K CA 0.565 56.886 56.287 0.056 0.000 0.987 26 K CB 0.254 32.818 32.500 0.106 0.000 0.779 26 K HN 0.126 nan 8.250 nan 0.000 0.484 27 A N 1.629 124.500 122.820 0.084 0.000 1.897 27 A HA -0.151 4.172 4.320 0.005 0.000 0.215 27 A C 0.923 178.676 177.584 0.283 0.000 1.181 27 A CA 1.367 53.546 52.037 0.238 0.000 0.620 27 A CB 0.064 19.248 19.000 0.307 0.000 0.821 27 A HN 0.142 nan 8.150 nan 0.000 0.443 28 K N -3.822 116.619 120.400 0.068 0.000 3.443 28 K HA -0.219 4.104 4.320 0.005 0.000 0.323 28 K C -0.140 176.552 176.600 0.154 0.000 0.757 28 K CA 1.961 58.272 56.287 0.040 0.000 1.417 28 K CB -1.792 30.724 32.500 0.027 0.000 1.338 28 K HN 0.743 nan 8.250 nan 0.000 0.459 29 F N 0.453 120.436 119.950 0.054 0.000 2.573 29 F HA 0.603 5.134 4.527 0.006 0.000 0.316 29 F C 0.027 175.671 175.800 -0.260 0.000 1.148 29 F CA -0.310 57.656 58.000 -0.056 0.000 0.940 29 F CB 2.018 41.030 39.000 0.020 0.000 1.214 29 F HN 0.113 nan 8.300 nan 0.000 0.448 30 G N 5.448 113.696 108.800 -0.920 0.000 2.680 30 G HA2 0.634 4.598 3.960 0.005 0.000 0.290 30 G HA3 0.634 4.598 3.960 0.005 0.000 0.290 30 G C -1.978 172.296 174.900 -1.042 0.000 1.355 30 G CA -0.840 43.368 45.100 -1.488 0.000 0.903 30 G HN 0.460 nan 8.290 nan 0.000 0.474 31 I N 1.142 121.207 120.570 -0.841 0.000 2.382 31 I HA 0.326 4.499 4.170 0.005 0.000 0.286 31 I C -0.880 175.032 176.117 -0.342 0.000 1.002 31 I CA -0.681 60.256 61.300 -0.605 0.000 1.135 31 I CB 1.325 38.818 38.000 -0.844 0.000 1.288 31 I HN 0.200 nan 8.210 nan 0.000 0.448 32 F N 6.970 126.731 119.950 -0.315 0.000 2.399 32 F HA 0.432 4.962 4.527 0.005 0.000 0.342 32 F C 0.383 176.087 175.800 -0.159 0.000 1.106 32 F CA -0.877 57.010 58.000 -0.190 0.000 1.196 32 F CB 0.829 39.778 39.000 -0.086 0.000 1.163 32 F HN 0.214 nan 8.300 nan 0.000 0.547 33 I N 5.217 125.869 120.570 0.136 0.000 2.448 33 I HA 0.132 4.305 4.170 0.005 0.000 0.281 33 I C -1.121 175.021 176.117 0.041 0.000 1.027 33 I CA -0.626 60.699 61.300 0.042 0.000 1.111 33 I CB 1.140 39.177 38.000 0.063 0.000 1.236 33 I HN 0.391 nan 8.210 nan 0.000 0.452 34 H N 5.193 124.209 119.070 -0.090 0.000 2.640 34 H HA 0.359 4.918 4.556 0.006 0.000 0.297 34 H C -1.387 174.103 175.328 0.271 0.000 1.073 34 H CA -0.054 55.972 56.048 -0.037 0.000 1.305 34 H CB 0.695 30.352 29.762 -0.174 0.000 1.404 34 H HN 0.507 nan 8.280 nan 0.000 0.459 35 W N 3.690 125.026 121.300 0.061 0.000 3.326 35 W HA 0.536 5.201 4.660 0.008 0.000 0.333 35 W C -0.726 175.547 176.519 -0.410 0.000 1.108 35 W CA -0.663 56.632 57.345 -0.083 0.000 1.245 35 W CB 1.222 30.753 29.460 0.119 0.000 1.331 35 W HN 0.716 nan 8.180 nan 0.000 0.464 36 G N 3.474 111.488 108.800 -1.311 0.000 2.588 36 G HA2 0.231 4.194 3.960 0.005 0.000 0.281 36 G HA3 0.231 4.194 3.960 0.005 0.000 0.281 36 G C 0.389 174.054 174.900 -2.058 0.000 1.223 36 G CA -0.120 44.010 45.100 -1.616 0.000 0.871 36 G HN 0.909 nan 8.290 nan 0.000 0.492 37 I N -0.825 118.794 120.570 -1.586 0.000 2.830 37 I HA 0.030 4.204 4.170 0.005 0.000 0.263 37 I C 2.159 177.731 176.117 -0.907 0.000 1.230 37 I CA 1.291 61.843 61.300 -1.247 0.000 1.480 37 I CB -0.447 36.953 38.000 -1.000 0.000 1.095 37 I HN 0.518 nan 8.210 nan 0.000 0.455 38 Y N 0.931 120.946 120.300 -0.475 0.000 2.439 38 Y HA 0.136 4.689 4.550 0.005 0.000 0.292 38 Y C 2.357 178.059 175.900 -0.330 0.000 1.130 38 Y CA 0.553 58.453 58.100 -0.335 0.000 1.254 38 Y CB -1.420 37.042 38.460 0.003 0.000 1.000 38 Y HN 0.052 nan 8.280 nan 0.000 0.554 39 S N 0.259 115.714 115.700 -0.408 0.000 2.474 39 S HA -0.112 4.362 4.470 0.005 0.000 0.235 39 S C 2.014 176.592 174.600 -0.037 0.000 0.997 39 S CA 1.062 59.227 58.200 -0.058 0.000 0.949 39 S CB -0.519 62.673 63.200 -0.014 0.000 0.766 39 S HN 0.384 nan 8.310 nan 0.000 0.517 40 V N 3.005 122.743 119.914 -0.293 0.000 2.244 40 V HA -0.089 4.034 4.120 0.005 0.000 0.244 40 V C -0.190 175.816 176.094 -0.146 0.000 1.042 40 V CA 1.579 63.772 62.300 -0.178 0.000 1.006 40 V CB -1.631 30.063 31.823 -0.214 0.000 0.641 40 V HN 0.371 nan 8.190 nan 0.000 0.446 41 P HA -0.030 nan 4.420 nan 0.000 0.216 41 P C 1.161 178.500 177.300 0.065 0.000 1.153 41 P CA 1.667 64.646 63.100 -0.202 0.000 0.844 41 P CB -0.322 30.874 31.700 -0.841 0.000 0.787 42 G N 0.288 109.086 108.800 -0.003 0.000 2.334 42 G HA2 -0.198 3.766 3.960 0.005 0.000 0.279 42 G HA3 -0.198 3.766 3.960 0.005 0.000 0.279 42 G C -0.788 174.098 174.900 -0.023 0.000 0.918 42 G CA 0.216 45.345 45.100 0.048 0.000 1.314 42 G HN 0.446 nan 8.290 nan 0.000 0.463 43 W N 0.654 121.900 121.300 -0.089 0.000 3.259 43 W HA 0.668 5.331 4.660 0.005 0.000 0.331 43 W C -0.327 176.144 176.519 -0.080 0.000 1.144 43 W CA 0.035 57.265 57.345 -0.192 0.000 1.227 43 W CB 1.422 30.632 29.460 -0.416 0.000 1.371 43 W HN 0.889 nan 8.180 nan 0.000 0.491 44 A N 2.357 124.730 122.820 -0.745 0.000 2.588 44 A HA 0.772 5.095 4.320 0.005 0.000 0.290 44 A C -0.082 176.773 177.584 -1.215 0.000 1.136 44 A CA -0.476 51.108 52.037 -0.755 0.000 0.681 44 A CB 0.762 19.537 19.000 -0.376 0.000 1.282 44 A HN 0.584 nan 8.150 nan 0.000 0.421 57 A N 0.546 123.550 122.820 0.307 0.000 2.281 57 A HA 0.054 4.377 4.320 0.005 0.000 0.231 57 A C 1.374 179.161 177.584 0.337 0.000 1.317 57 A CA -0.031 52.228 52.037 0.371 0.000 0.959 57 A CB -1.187 17.917 19.000 0.173 0.000 0.900 57 A HN 0.370 nan 8.150 nan 0.000 0.497 58 W N -0.324 120.992 121.300 0.027 0.000 2.338 58 W HA -0.197 4.465 4.660 0.005 0.000 0.304 58 W C 1.131 177.439 176.519 -0.351 0.000 1.212 58 W CA 2.043 59.250 57.345 -0.229 0.000 1.264 58 W CB -0.269 28.931 29.460 -0.434 0.000 1.142 58 W HN 0.470 nan 8.180 nan 0.000 0.512 59 F N -1.642 118.347 119.950 0.065 0.000 2.456 59 F HA -0.004 4.526 4.527 0.005 0.000 0.298 59 F C 1.742 177.336 175.800 -0.343 0.000 1.104 59 F CA 0.840 58.697 58.000 -0.239 0.000 1.435 59 F CB -1.012 37.836 39.000 -0.254 0.000 1.078 59 F HN -0.215 nan 8.300 nan 0.000 0.546 60 F N -0.554 119.388 119.950 -0.014 0.000 2.367 60 F HA -0.008 4.522 4.527 0.006 0.000 0.298 60 F C 1.340 177.088 175.800 -0.088 0.000 1.094 60 F CA 0.750 58.722 58.000 -0.046 0.000 1.409 60 F CB -0.135 38.849 39.000 -0.026 0.000 1.064 60 F HN -0.124 nan 8.300 nan 0.000 0.528 61 Q N 0.540 120.340 119.800 -0.001 0.000 2.470 61 Q HA 0.140 4.483 4.340 0.005 0.000 0.389 61 Q C -0.882 174.890 176.000 -0.379 0.000 0.888 61 Q CA -0.227 55.502 55.803 -0.122 0.000 1.106 61 Q CB 0.120 28.815 28.738 -0.072 0.000 1.368 61 Q HN 0.083 nan 8.270 nan 0.000 0.403 62 N N 3.149 121.577 118.700 -0.453 0.000 2.405 62 N HA 0.094 4.837 4.740 0.005 0.000 0.260 62 N C -1.663 173.475 175.510 -0.619 0.000 1.152 62 N CA -1.434 51.150 53.050 -0.777 0.000 0.948 62 N CB 1.178 39.298 38.487 -0.611 0.000 1.111 62 N HN 0.090 nan 8.380 nan 0.000 0.485 63 P HA 0.024 nan 4.420 nan 0.000 0.249 63 P C -0.691 176.268 177.300 -0.568 0.000 1.229 63 P CA 0.353 63.076 63.100 -0.629 0.000 0.788 63 P CB -0.015 31.296 31.700 -0.649 0.000 1.072 64 Y N 0.336 120.464 120.300 -0.285 0.000 2.367 64 Y HA 0.460 5.013 4.550 0.005 0.000 0.342 64 Y C 1.784 177.690 175.900 0.010 0.000 0.979 64 Y CA -0.861 57.186 58.100 -0.089 0.000 1.161 64 Y CB 0.772 39.218 38.460 -0.024 0.000 1.155 64 Y HN -0.094 nan 8.280 nan 0.000 0.503 65 A N 2.366 125.279 122.820 0.155 0.000 2.066 65 A HA -0.117 4.206 4.320 0.005 0.000 0.218 65 A C 1.767 179.426 177.584 0.126 0.000 1.157 65 A CA 1.103 53.236 52.037 0.159 0.000 0.670 65 A CB -0.263 18.792 19.000 0.092 0.000 0.804 65 A HN 0.808 nan 8.150 nan 0.000 0.453 66 E N -0.941 119.195 120.200 -0.107 0.000 2.209 66 E HA -0.220 4.133 4.350 0.005 0.000 0.196 66 E C 0.918 177.445 176.600 -0.122 0.000 0.993 66 E CA 1.139 57.115 56.400 -0.707 0.000 0.819 66 E CB -0.448 28.675 29.700 -0.963 0.000 0.745 66 E HN 0.849 nan 8.360 nan 0.000 0.477 67 W N 0.051 121.415 121.300 0.106 0.000 3.377 67 W HA 0.167 4.831 4.660 0.008 0.000 0.277 67 W C 1.214 177.858 176.519 0.209 0.000 1.311 67 W CA -0.540 56.997 57.345 0.320 0.000 1.703 67 W CB -0.611 29.019 29.460 0.283 0.000 1.095 67 W HN 0.104 nan 8.180 nan 0.000 0.715 68 Y N 1.565 122.018 120.300 0.255 0.000 2.102 68 Y HA -0.395 4.158 4.550 0.005 0.000 0.280 68 Y C 2.491 178.427 175.900 0.060 0.000 1.178 68 Y CA 2.663 60.896 58.100 0.221 0.000 1.146 68 Y CB -0.412 38.238 38.460 0.318 0.000 0.968 68 Y HN 0.145 nan 8.280 nan 0.000 0.504 69 E N -0.397 119.801 120.200 -0.002 0.000 2.077 69 E HA -0.292 4.062 4.350 0.005 0.000 0.193 69 E C 2.077 178.420 176.600 -0.428 0.000 0.989 69 E CA 1.467 57.590 56.400 -0.463 0.000 0.800 69 E CB -0.393 28.680 29.700 -1.044 0.000 0.746 69 E HN 0.553 nan 8.360 nan 0.000 0.452 70 N N -0.151 118.186 118.700 -0.605 0.000 2.069 70 N HA -0.139 4.604 4.740 0.005 0.000 0.191 70 N C 1.736 177.075 175.510 -0.285 0.000 1.031 70 N CA 1.958 54.617 53.050 -0.652 0.000 0.852 70 N CB -0.120 38.013 38.487 -0.589 0.000 1.018 70 N HN 0.022 nan 8.380 nan 0.000 0.423 71 S N -0.088 115.536 115.700 -0.127 0.000 2.399 71 S HA -0.106 4.367 4.470 0.005 0.000 0.231 71 S C 1.731 176.259 174.600 -0.121 0.000 1.022 71 S CA 0.780 58.916 58.200 -0.106 0.000 0.983 71 S CB -0.352 62.812 63.200 -0.059 0.000 0.803 71 S HN 0.380 nan 8.310 nan 0.000 0.480 72 L N 1.825 122.951 121.223 -0.161 0.000 2.156 72 L HA 0.095 4.439 4.340 0.005 0.000 0.208 72 L C 2.044 178.913 176.870 -0.003 0.000 1.095 72 L CA 1.521 56.332 54.840 -0.049 0.000 0.770 72 L CB -0.285 41.720 42.059 -0.090 0.000 0.914 72 L HN 0.057 nan 8.230 nan 0.000 0.439 73 R N -0.454 119.963 120.500 -0.138 0.000 2.237 73 R HA 0.083 4.426 4.340 0.005 0.000 0.219 73 R C 0.279 176.448 176.300 -0.219 0.000 1.080 73 R CA 0.463 56.456 56.100 -0.179 0.000 0.995 73 R CB -0.319 29.829 30.300 -0.253 0.000 0.875 73 R HN 0.325 nan 8.270 nan 0.000 0.462 74 I N 1.902 122.344 120.570 -0.212 0.000 2.269 74 I HA 0.030 4.203 4.170 0.005 0.000 0.293 74 I C 0.805 176.806 176.117 -0.194 0.000 1.106 74 I CA 0.071 61.242 61.300 -0.215 0.000 1.248 74 I CB 1.151 38.993 38.000 -0.264 0.000 1.444 74 I HN -0.074 nan 8.210 nan 0.000 0.497 75 K N 4.725 124.907 120.400 -0.363 0.000 2.555 75 K HA -0.073 4.250 4.320 0.005 0.000 0.193 75 K C 0.739 177.150 176.600 -0.314 0.000 1.032 75 K CA 0.756 56.612 56.287 -0.718 0.000 1.004 75 K CB 0.094 31.998 32.500 -0.994 0.000 0.804 75 K HN 0.655 nan 8.250 nan 0.000 0.496 76 E N 0.490 120.650 120.200 -0.067 0.000 2.476 76 E HA 0.008 4.361 4.350 0.005 0.000 0.196 76 E C 0.109 176.807 176.600 0.164 0.000 1.029 76 E CA -0.160 56.279 56.400 0.064 0.000 0.896 76 E CB 0.464 30.227 29.700 0.104 0.000 1.012 76 E HN 0.050 nan 8.360 nan 0.000 0.475 77 S N 0.702 116.511 115.700 0.181 0.000 2.690 77 S HA 0.317 4.790 4.470 0.005 0.000 0.291 77 S C -2.010 172.727 174.600 0.228 0.000 1.138 77 S CA -1.455 56.869 58.200 0.205 0.000 1.013 77 S CB 1.810 65.094 63.200 0.140 0.000 1.053 77 S HN -0.292 nan 8.310 nan 0.000 0.539 78 P HA -0.015 nan 4.420 nan 0.000 0.218 78 P C 1.376 178.864 177.300 0.314 0.000 1.149 78 P CA 1.180 64.453 63.100 0.288 0.000 0.817 78 P CB -0.279 31.615 31.700 0.324 0.000 0.785 79 T N -1.755 112.982 114.554 0.305 0.000 2.708 79 T HA -0.188 4.165 4.350 0.005 0.000 0.266 79 T C 1.355 176.101 174.700 0.077 0.000 1.037 79 T CA 1.256 63.458 62.100 0.171 0.000 1.146 79 T CB -0.950 67.923 68.868 0.009 0.000 0.865 79 T HN 0.165 nan 8.240 nan 0.000 0.435 80 W N 1.949 123.236 121.300 -0.021 0.000 2.363 80 W HA -0.045 4.617 4.660 0.004 0.000 0.296 80 W C 2.303 178.849 176.519 0.046 0.000 1.212 80 W CA 1.028 58.378 57.345 0.007 0.000 1.260 80 W CB -0.163 29.298 29.460 0.002 0.000 1.131 80 W HN 0.322 nan 8.180 nan 0.000 0.530 81 E N -1.433 118.857 120.200 0.151 0.000 2.106 81 E HA -0.292 4.061 4.350 0.005 0.000 0.192 81 E C 1.993 178.506 176.600 -0.145 0.000 0.984 81 E CA 1.408 57.815 56.400 0.011 0.000 0.806 81 E CB -0.562 29.205 29.700 0.111 0.000 0.750 81 E HN 0.407 nan 8.360 nan 0.000 0.458 82 Y N 0.002 120.095 120.300 -0.345 0.000 2.242 82 Y HA -0.231 4.322 4.550 0.005 0.000 0.291 82 Y C 2.185 177.870 175.900 -0.358 0.000 1.137 82 Y CA 2.239 59.993 58.100 -0.578 0.000 1.181 82 Y CB -0.339 37.238 38.460 -1.471 0.000 0.989 82 Y HN 0.161 nan 8.280 nan 0.000 0.527 83 H N -0.856 118.030 119.070 -0.307 0.000 2.326 83 H HA -0.109 4.450 4.556 0.005 0.000 0.301 83 H C 2.140 177.269 175.328 -0.332 0.000 1.081 83 H CA 2.260 58.219 56.048 -0.149 0.000 1.334 83 H CB -0.385 29.388 29.762 0.018 0.000 1.385 83 H HN 0.202 nan 8.280 nan 0.000 0.504 84 V N 0.803 120.456 119.914 -0.434 0.000 2.407 84 V HA -0.244 3.879 4.120 0.005 0.000 0.248 84 V C 2.429 178.277 176.094 -0.410 0.000 1.055 84 V CA 2.174 64.180 62.300 -0.491 0.000 1.049 84 V CB -0.520 30.895 31.823 -0.681 0.000 0.662 84 V HN 0.438 nan 8.190 nan 0.000 0.455 85 K N -0.014 120.129 120.400 -0.429 0.000 2.025 85 K HA -0.160 4.163 4.320 0.005 0.000 0.207 85 K C 2.014 178.312 176.600 -0.503 0.000 1.049 85 K CA 2.207 58.253 56.287 -0.401 0.000 0.933 85 K CB -0.374 31.905 32.500 -0.369 0.000 0.714 85 K HN 0.473 nan 8.250 nan 0.000 0.438 86 T N -0.872 113.241 114.554 -0.735 0.000 2.866 86 T HA 0.012 4.365 4.350 0.005 0.000 0.250 86 T C 1.088 175.208 174.700 -0.967 0.000 1.033 86 T CA 1.148 62.687 62.100 -0.936 0.000 1.145 86 T CB -0.233 67.826 68.868 -1.348 0.000 0.866 86 T HN 0.225 nan 8.240 nan 0.000 0.434 87 Y N 0.859 120.761 120.300 -0.663 0.000 2.442 87 Y HA 0.481 5.035 4.550 0.006 0.000 0.250 87 Y C 1.417 177.036 175.900 -0.469 0.000 1.113 87 Y CA -0.122 57.538 58.100 -0.734 0.000 1.273 87 Y CB 0.283 37.919 38.460 -1.374 0.000 1.138 87 Y HN 0.390 nan 8.280 nan 0.000 0.522 88 G N 1.592 110.208 108.800 -0.307 0.000 2.705 88 G HA2 -0.230 3.733 3.960 0.005 0.000 0.686 88 G HA3 -0.230 3.733 3.960 0.005 0.000 0.686 88 G C 0.541 175.401 174.900 -0.068 0.000 1.285 88 G CA -0.126 44.877 45.100 -0.161 0.000 0.800 88 G HN 0.446 nan 8.290 nan 0.000 0.611 89 E N -0.200 119.970 120.200 -0.051 0.000 2.418 89 E HA -0.065 4.288 4.350 0.005 0.000 0.197 89 E C 1.210 177.912 176.600 0.170 0.000 1.026 89 E CA 0.965 57.389 56.400 0.040 0.000 0.862 89 E CB -0.045 29.683 29.700 0.046 0.000 0.799 89 E HN 0.458 nan 8.360 nan 0.000 0.518 90 N N 0.270 119.052 118.700 0.137 0.000 2.280 90 N HA 0.015 4.758 4.740 0.005 0.000 0.192 90 N C -0.688 174.900 175.510 0.131 0.000 1.109 90 N CA 0.003 53.125 53.050 0.121 0.000 0.855 90 N CB 0.168 38.695 38.487 0.066 0.000 0.974 90 N HN 0.107 nan 8.380 nan 0.000 0.482 91 F N 3.478 123.457 119.950 0.049 0.000 2.405 91 F HA 0.118 4.650 4.527 0.008 0.000 0.358 91 F C 0.627 176.485 175.800 0.098 0.000 1.151 91 F CA -0.704 57.301 58.000 0.009 0.000 1.161 91 F CB 0.263 39.213 39.000 -0.084 0.000 1.245 91 F HN -0.184 nan 8.300 nan 0.000 0.545 92 E N 4.849 125.021 120.200 -0.047 0.000 2.383 92 E HA -0.136 4.217 4.350 0.005 0.000 0.264 92 E C 0.601 177.249 176.600 0.079 0.000 1.050 92 E CA -0.035 56.393 56.400 0.046 0.000 0.896 92 E CB 0.618 30.293 29.700 -0.042 0.000 0.982 92 E HN 0.806 nan 8.360 nan 0.000 0.424 93 Y N 2.569 122.954 120.300 0.142 0.000 2.256 93 Y HA -0.251 4.301 4.550 0.004 0.000 0.288 93 Y C 2.128 178.190 175.900 0.270 0.000 1.155 93 Y CA 2.167 60.453 58.100 0.311 0.000 1.203 93 Y CB 0.197 38.871 38.460 0.358 0.000 0.980 93 Y HN 0.657 nan 8.280 nan 0.000 0.530 94 E N 0.118 120.418 120.200 0.167 0.000 2.160 94 E HA -0.295 4.058 4.350 0.005 0.000 0.195 94 E C 2.033 178.618 176.600 -0.025 0.000 0.991 94 E CA 1.310 57.786 56.400 0.127 0.000 0.810 94 E CB -0.110 29.609 29.700 0.032 0.000 0.742 94 E HN 0.259 nan 8.360 nan 0.000 0.466 95 K N 0.199 120.441 120.400 -0.264 0.000 2.211 95 K HA -0.154 4.169 4.320 0.005 0.000 0.204 95 K C 1.489 177.911 176.600 -0.296 0.000 1.047 95 K CA 1.033 57.042 56.287 -0.464 0.000 0.935 95 K CB -0.483 31.333 32.500 -1.141 0.000 0.728 95 K HN 0.087 nan 8.250 nan 0.000 0.452 96 F N 0.394 120.278 119.950 -0.109 0.000 2.307 96 F HA -0.102 4.428 4.527 0.005 0.000 0.301 96 F C 2.151 177.802 175.800 -0.249 0.000 1.076 96 F CA 0.965 58.868 58.000 -0.163 0.000 1.383 96 F CB -0.871 37.879 39.000 -0.417 0.000 1.055 96 F HN 0.117 nan 8.300 nan 0.000 0.526 97 A N -0.267 122.473 122.820 -0.132 0.000 2.019 97 A HA -0.163 4.160 4.320 0.005 0.000 0.219 97 A C 1.960 179.507 177.584 -0.062 0.000 1.164 97 A CA 1.881 53.770 52.037 -0.247 0.000 0.644 97 A CB -0.544 18.342 19.000 -0.189 0.000 0.805 97 A HN 0.282 nan 8.150 nan 0.000 0.449 98 D N -0.434 119.955 120.400 -0.019 0.000 2.213 98 D HA -0.010 4.633 4.640 0.005 0.000 0.205 98 D C 1.589 177.910 176.300 0.036 0.000 0.961 98 D CA 0.675 54.677 54.000 0.003 0.000 0.853 98 D CB -0.169 40.621 40.800 -0.016 0.000 0.967 98 D HN 0.344 nan 8.370 nan 0.000 0.496 99 L N 0.170 121.447 121.223 0.089 0.000 2.217 99 L HA -0.022 4.321 4.340 0.005 0.000 0.211 99 L C 0.848 177.802 176.870 0.140 0.000 1.107 99 L CA 0.439 55.364 54.840 0.142 0.000 0.783 99 L CB -0.366 41.840 42.059 0.245 0.000 0.919 99 L HN -0.052 nan 8.230 nan 0.000 0.442 100 F N 0.808 120.696 119.950 -0.103 0.000 2.600 100 F HA 0.127 4.656 4.527 0.004 0.000 0.345 100 F C 1.408 177.123 175.800 -0.143 0.000 1.271 100 F CA -0.324 57.564 58.000 -0.188 0.000 1.138 100 F CB -0.391 38.371 39.000 -0.398 0.000 1.449 100 F HN 0.064 nan 8.300 nan 0.000 0.645 101 T N 1.572 116.003 114.554 -0.206 0.000 3.014 101 T HA 0.348 4.701 4.350 0.005 0.000 0.250 101 T C 1.272 175.809 174.700 -0.271 0.000 1.060 101 T CA 0.288 62.250 62.100 -0.230 0.000 1.040 101 T CB -0.225 68.604 68.868 -0.065 0.000 0.971 101 T HN 1.071 nan 8.240 nan 0.000 0.497 102 A N 1.306 123.985 122.820 -0.235 0.000 2.640 102 A HA -0.237 4.086 4.320 0.005 0.000 0.300 102 A C 1.234 178.867 177.584 0.082 0.000 1.499 102 A CA 1.279 53.291 52.037 -0.041 0.000 0.759 102 A CB -2.326 16.514 19.000 -0.268 0.000 1.048 102 A HN 0.501 nan 8.150 nan 0.000 0.450 103 E N 0.258 120.500 120.200 0.070 0.000 2.072 103 E HA -0.059 4.295 4.350 0.005 0.000 0.191 103 E C 1.534 178.192 176.600 0.097 0.000 0.985 103 E CA 1.800 58.241 56.400 0.068 0.000 0.801 103 E CB -0.116 29.612 29.700 0.048 0.000 0.750 103 E HN 0.778 nan 8.360 nan 0.000 0.452 104 K N -0.649 119.824 120.400 0.122 0.000 2.589 104 K HA 0.000 4.323 4.320 0.005 0.000 0.204 104 K C -0.445 176.236 176.600 0.135 0.000 1.029 104 K CA -0.378 55.973 56.287 0.107 0.000 1.177 104 K CB -0.136 32.426 32.500 0.103 0.000 0.902 104 K HN 0.103 nan 8.250 nan 0.000 0.501 105 W N 2.487 123.745 121.300 -0.070 0.000 2.322 105 W HA 0.099 4.762 4.660 0.006 0.000 0.307 105 W C -0.608 175.759 176.519 -0.254 0.000 1.220 105 W CA -0.651 56.571 57.345 -0.206 0.000 1.210 105 W CB 0.608 29.962 29.460 -0.178 0.000 1.223 105 W HN -0.030 nan 8.180 nan 0.000 0.511 106 D N 8.521 128.441 120.400 -0.800 0.000 2.421 106 D HA 0.269 4.912 4.640 0.005 0.000 0.254 106 D C -1.503 174.089 176.300 -1.181 0.000 1.238 106 D CA -2.253 51.257 54.000 -0.817 0.000 0.919 106 D CB 2.170 42.735 40.800 -0.391 0.000 1.152 106 D HN 0.126 nan 8.370 nan 0.000 0.552 107 P HA -0.136 nan 4.420 nan 0.000 0.220 107 P C 1.177 178.192 177.300 -0.475 0.000 1.148 107 P CA 0.905 63.323 63.100 -1.136 0.000 0.803 107 P CB 0.676 31.720 31.700 -1.094 0.000 0.782 108 Q N -0.084 119.482 119.800 -0.391 0.000 2.119 108 Q HA -0.135 4.208 4.340 0.005 0.000 0.201 108 Q C 2.329 178.219 176.000 -0.183 0.000 0.972 108 Q CA 1.165 56.835 55.803 -0.222 0.000 0.847 108 Q CB -0.278 28.349 28.738 -0.186 0.000 0.903 108 Q HN 0.359 nan 8.270 nan 0.000 0.433 109 E N -0.732 119.344 120.200 -0.208 0.000 2.150 109 E HA -0.176 4.177 4.350 0.005 0.000 0.193 109 E C 1.325 177.862 176.600 -0.105 0.000 0.985 109 E CA 0.666 56.987 56.400 -0.131 0.000 0.814 109 E CB 0.091 29.730 29.700 -0.101 0.000 0.752 109 E HN 0.390 nan 8.360 nan 0.000 0.466 110 W N 0.634 121.656 121.300 -0.463 0.000 2.353 110 W HA -0.063 4.601 4.660 0.005 0.000 0.319 110 W C 2.495 178.316 176.519 -1.163 0.000 1.207 110 W CA 1.129 58.007 57.345 -0.780 0.000 1.291 110 W CB -1.195 28.005 29.460 -0.433 0.000 1.159 110 W HN 0.090 nan 8.180 nan 0.000 0.478 111 A N -0.187 122.456 122.820 -0.294 0.000 1.917 111 A HA -0.284 4.039 4.320 0.005 0.000 0.219 111 A C 1.760 179.268 177.584 -0.127 0.000 1.182 111 A CA 2.466 54.446 52.037 -0.096 0.000 0.633 111 A CB -1.096 17.925 19.000 0.035 0.000 0.819 111 A HN 0.309 nan 8.150 nan 0.000 0.448 112 D N -0.871 119.437 120.400 -0.154 0.000 2.183 112 D HA -0.083 4.560 4.640 0.005 0.000 0.203 112 D C 1.789 178.029 176.300 -0.100 0.000 0.969 112 D CA 0.652 54.597 54.000 -0.092 0.000 0.842 112 D CB -0.119 40.633 40.800 -0.080 0.000 0.957 112 D HN 0.336 nan 8.370 nan 0.000 0.484 113 L N -0.286 120.804 121.223 -0.223 0.000 2.046 113 L HA -0.169 4.174 4.340 0.005 0.000 0.208 113 L C 1.622 178.489 176.870 -0.006 0.000 1.077 113 L CA 1.282 56.018 54.840 -0.174 0.000 0.747 113 L CB -0.373 41.494 42.059 -0.319 0.000 0.896 113 L HN 0.081 nan 8.230 nan 0.000 0.432 114 F N 0.310 120.265 119.950 0.007 0.000 2.259 114 F HA -0.141 4.389 4.527 0.005 0.000 0.298 114 F C 2.613 178.421 175.800 0.013 0.000 1.088 114 F CA 0.825 58.817 58.000 -0.014 0.000 1.358 114 F CB -0.984 38.001 39.000 -0.026 0.000 1.040 114 F HN 0.061 nan 8.300 nan 0.000 0.505 115 K N 0.910 121.417 120.400 0.178 0.000 2.025 115 K HA -0.158 4.166 4.320 0.005 0.000 0.207 115 K C 1.880 178.553 176.600 0.122 0.000 1.049 115 K CA 1.340 57.700 56.287 0.122 0.000 0.933 115 K CB -0.077 32.465 32.500 0.070 0.000 0.714 115 K HN 0.153 nan 8.250 nan 0.000 0.438 116 K N -0.140 120.320 120.400 0.101 0.000 2.365 116 K HA -0.024 4.300 4.320 0.005 0.000 0.199 116 K C 1.738 178.431 176.600 0.154 0.000 1.045 116 K CA 0.794 57.142 56.287 0.101 0.000 0.962 116 K CB 0.107 32.644 32.500 0.061 0.000 0.759 116 K HN 0.148 nan 8.250 nan 0.000 0.469 117 A N 0.509 123.452 122.820 0.205 0.000 2.119 117 A HA 0.112 4.436 4.320 0.005 0.000 0.216 117 A C 1.514 179.361 177.584 0.439 0.000 1.152 117 A CA 1.070 53.284 52.037 0.296 0.000 0.708 117 A CB -0.325 18.875 19.000 0.334 0.000 0.805 117 A HN 0.390 nan 8.150 nan 0.000 0.460 118 G N -2.377 106.651 108.800 0.379 0.000 2.134 118 G HA2 0.169 4.132 3.960 0.005 0.000 0.209 118 G HA3 0.169 4.132 3.960 0.005 0.000 0.209 118 G C 0.282 175.504 174.900 0.535 0.000 0.993 118 G CA 0.182 45.570 45.100 0.481 0.000 0.669 118 G HN 1.496 nan 8.290 nan 0.000 0.519 119 A N -0.142 122.791 122.820 0.188 0.000 2.388 119 A HA 0.719 5.042 4.320 0.005 0.000 0.257 119 A C 1.187 178.765 177.584 -0.011 0.000 1.095 119 A CA 0.238 52.153 52.037 -0.203 0.000 0.791 119 A CB 0.533 19.236 19.000 -0.494 0.000 1.029 119 A HN 0.141 nan 8.150 nan 0.000 0.489 120 K N 0.389 120.807 120.400 0.029 0.000 2.355 120 K HA 0.168 4.492 4.320 0.005 0.000 0.198 120 K C -0.852 175.919 176.600 0.286 0.000 1.039 120 K CA 0.561 56.949 56.287 0.167 0.000 1.075 120 K CB 0.235 32.893 32.500 0.263 0.000 0.870 120 K HN 0.805 nan 8.250 nan 0.000 0.540 121 Y N -3.044 117.266 120.300 0.016 0.000 2.609 121 Y HA 0.647 5.200 4.550 0.005 0.000 0.336 121 Y C -0.951 174.925 175.900 -0.040 0.000 1.129 121 Y CA -1.630 56.499 58.100 0.050 0.000 1.040 121 Y CB 1.059 39.644 38.460 0.208 0.000 1.310 121 Y HN -0.316 nan 8.280 nan 0.000 0.460 122 V N 3.556 123.529 119.914 0.098 0.000 2.760 122 V HA 0.563 4.686 4.120 0.005 0.000 0.309 122 V C -0.783 175.303 176.094 -0.013 0.000 1.077 122 V CA -0.836 61.433 62.300 -0.052 0.000 0.910 122 V CB 2.019 33.878 31.823 0.060 0.000 1.008 122 V HN 0.757 nan 8.190 nan 0.000 0.424 123 I N 6.541 127.088 120.570 -0.039 0.000 2.517 123 I HA 0.375 4.548 4.170 0.005 0.000 0.280 123 I C -2.672 173.521 176.117 0.126 0.000 1.061 123 I CA -1.513 59.786 61.300 -0.002 0.000 1.091 123 I CB 2.729 40.768 38.000 0.064 0.000 1.205 123 I HN 0.432 nan 8.210 nan 0.000 0.459 124 P HA 0.201 nan 4.420 nan 0.000 0.282 124 P C -0.329 177.054 177.300 0.139 0.000 1.259 124 P CA -0.366 62.842 63.100 0.180 0.000 0.826 124 P CB 1.051 32.953 31.700 0.337 0.000 1.064 125 T N -1.951 112.609 114.554 0.009 0.000 2.750 125 T HA 0.128 4.481 4.350 0.005 0.000 0.286 125 T C 1.417 176.259 174.700 0.237 0.000 0.911 125 T CA -0.025 62.077 62.100 0.005 0.000 1.130 125 T CB -0.861 67.814 68.868 -0.323 0.000 0.873 125 T HN 0.524 nan 8.240 nan 0.000 0.536 126 T N 0.062 114.828 114.554 0.353 0.000 2.942 126 T HA 0.072 4.425 4.350 0.005 0.000 0.265 126 T C 0.592 175.623 174.700 0.552 0.000 1.062 126 T CA 0.370 62.727 62.100 0.428 0.000 1.139 126 T CB -0.037 69.002 68.868 0.285 0.000 0.883 126 T HN 0.680 nan 8.240 nan 0.000 0.468 127 K N 0.431 121.099 120.400 0.446 0.000 2.616 127 K HA 0.190 4.513 4.320 0.005 0.000 0.255 127 K C -1.290 175.406 176.600 0.160 0.000 0.995 127 K CA -0.669 55.785 56.287 0.278 0.000 0.860 127 K CB 1.403 34.042 32.500 0.233 0.000 1.264 127 K HN 0.305 nan 8.250 nan 0.000 0.451 128 H N 1.895 121.009 119.070 0.074 0.000 2.584 128 H HA 0.187 4.746 4.556 0.005 0.000 0.299 128 H C 0.800 175.971 175.328 -0.260 0.000 1.548 128 H CA 0.135 56.123 56.048 -0.100 0.000 1.544 128 H CB 0.903 30.565 29.762 -0.166 0.000 1.732 128 H HN 0.674 nan 8.280 nan 0.000 0.813 129 H N 0.133 118.872 119.070 -0.552 0.000 2.456 129 H HA -0.124 4.434 4.556 0.004 0.000 0.296 129 H C 1.405 176.112 175.328 -1.034 0.000 1.079 129 H CA 1.351 56.716 56.048 -1.139 0.000 1.322 129 H CB -0.329 28.187 29.762 -2.076 0.000 1.388 129 H HN 0.575 nan 8.280 nan 0.000 0.538 130 D N -0.597 119.665 120.400 -0.230 0.000 2.363 130 D HA 0.010 4.653 4.640 0.005 0.000 0.220 130 D C 1.742 178.301 176.300 0.432 0.000 0.994 130 D CA 0.878 55.049 54.000 0.286 0.000 0.890 130 D CB -0.374 40.798 40.800 0.621 0.000 0.906 130 D HN 0.405 nan 8.370 nan 0.000 0.530 131 G N -0.295 108.685 108.800 0.301 0.000 2.205 131 G HA2 -0.302 3.661 3.960 0.005 0.000 0.261 131 G HA3 -0.302 3.661 3.960 0.005 0.000 0.261 131 G C 0.008 175.229 174.900 0.534 0.000 0.980 131 G CA 0.102 45.455 45.100 0.421 0.000 0.632 131 G HN 0.441 nan 8.290 nan 0.000 0.533 132 F N 2.329 122.461 119.950 0.305 0.000 2.467 132 F HA 0.542 5.072 4.527 0.004 0.000 0.362 132 F C 0.815 176.582 175.800 -0.055 0.000 1.090 132 F CA -0.602 57.313 58.000 -0.141 0.000 1.202 132 F CB 0.482 39.228 39.000 -0.424 0.000 1.113 132 F HN 0.181 nan 8.300 nan 0.000 0.541 133 C N 7.681 126.534 119.300 -0.746 0.000 2.295 133 C HA 0.299 4.762 4.460 0.005 0.000 0.331 133 C C 1.219 175.855 174.990 -0.590 0.000 1.280 133 C CA -1.008 57.712 59.018 -0.496 0.000 1.746 133 C CB 0.469 27.757 27.740 -0.752 0.000 2.328 133 C HN 0.747 nan 8.230 nan 0.000 0.521 134 L N 2.261 123.478 121.223 -0.010 0.000 2.645 134 L HA 0.157 4.500 4.340 0.005 0.000 0.234 134 L C 0.145 177.160 176.870 0.241 0.000 1.165 134 L CA 0.443 55.319 54.840 0.060 0.000 0.944 134 L CB -1.023 41.134 42.059 0.163 0.000 1.149 134 L HN 0.882 nan 8.230 nan 0.000 0.446 135 W N -2.188 119.077 121.300 -0.057 0.000 3.040 135 W HA 0.647 5.314 4.660 0.011 0.000 0.344 135 W C 0.531 177.054 176.519 0.007 0.000 1.201 135 W CA -1.238 56.128 57.345 0.036 0.000 1.119 135 W CB 0.703 30.274 29.460 0.185 0.000 1.478 135 W HN -0.130 nan 8.180 nan 0.000 0.586 136 G N 1.728 110.591 108.800 0.106 0.000 3.455 136 G HA2 0.242 4.205 3.960 0.005 0.000 0.250 136 G HA3 0.242 4.205 3.960 0.005 0.000 0.250 136 G C 0.052 174.839 174.900 -0.189 0.000 1.071 136 G CA 0.017 45.073 45.100 -0.073 0.000 1.812 136 G HN 0.588 nan 8.290 nan 0.000 0.643 137 T N -0.068 114.094 114.554 -0.655 0.000 2.937 137 T HA 0.073 4.426 4.350 0.005 0.000 0.316 137 T C 1.667 176.174 174.700 -0.322 0.000 1.079 137 T CA 0.222 62.011 62.100 -0.517 0.000 1.131 137 T CB 0.479 68.825 68.868 -0.870 0.000 1.000 137 T HN 0.567 nan 8.240 nan 0.000 0.549 138 K N 2.914 123.070 120.400 -0.407 0.000 2.374 138 K HA 0.049 4.372 4.320 0.005 0.000 0.196 138 K C 0.280 176.617 176.600 -0.438 0.000 1.023 138 K CA 0.317 56.340 56.287 -0.441 0.000 1.103 138 K CB 0.163 32.396 32.500 -0.446 0.000 0.848 138 K HN 0.643 nan 8.250 nan 0.000 0.528 139 Y N 1.220 121.560 120.300 0.067 0.000 2.457 139 Y HA 0.214 4.766 4.550 0.003 0.000 0.263 139 Y C 0.598 176.672 175.900 0.290 0.000 1.164 139 Y CA -0.209 58.006 58.100 0.192 0.000 1.274 139 Y CB 0.914 39.509 38.460 0.224 0.000 1.097 139 Y HN 0.032 nan 8.280 nan 0.000 0.523 140 T N -1.240 113.460 114.554 0.245 0.000 2.885 140 T HA 0.205 4.558 4.350 0.005 0.000 0.322 140 T C -0.357 174.377 174.700 0.058 0.000 1.387 140 T CA -0.597 61.616 62.100 0.188 0.000 1.041 140 T CB 1.253 70.301 68.868 0.301 0.000 1.287 140 T HN -0.074 nan 8.240 nan 0.000 0.491 141 D N 1.548 121.994 120.400 0.076 0.000 2.349 141 D HA 0.096 4.739 4.640 0.005 0.000 0.215 141 D C 0.415 176.789 176.300 0.122 0.000 1.016 141 D CA 0.292 54.326 54.000 0.056 0.000 0.870 141 D CB 0.059 40.896 40.800 0.061 0.000 0.917 141 D HN 0.388 nan 8.370 nan 0.000 0.524 142 F N 3.065 123.006 119.950 -0.015 0.000 2.662 142 F HA 0.139 4.667 4.527 0.002 0.000 0.365 142 F C 0.167 175.845 175.800 -0.203 0.000 1.222 142 F CA -0.714 57.310 58.000 0.041 0.000 1.315 142 F CB -1.048 38.025 39.000 0.121 0.000 1.711 142 F HN -0.119 nan 8.300 nan 0.000 0.651 143 N N -1.781 116.654 118.700 -0.441 0.000 2.732 143 N HA 0.224 4.967 4.740 0.005 0.000 0.259 143 N C 0.083 175.276 175.510 -0.528 0.000 1.402 143 N CA -0.230 52.328 53.050 -0.821 0.000 0.829 143 N CB 0.795 38.959 38.487 -0.539 0.000 1.495 143 N HN -0.122 nan 8.380 nan 0.000 0.511 144 S N -1.047 114.358 115.700 -0.491 0.000 2.522 144 S HA 0.000 4.473 4.470 0.005 0.000 0.227 144 S C 1.210 175.764 174.600 -0.078 0.000 0.986 144 S CA 0.540 58.672 58.200 -0.113 0.000 0.929 144 S CB -0.433 62.715 63.200 -0.087 0.000 0.769 144 S HN 0.352 nan 8.310 nan 0.000 0.529 145 V N 1.823 121.679 119.914 -0.096 0.000 2.446 145 V HA 0.025 4.148 4.120 0.005 0.000 0.244 145 V C 2.540 178.614 176.094 -0.034 0.000 1.039 145 V CA 1.297 63.567 62.300 -0.049 0.000 1.045 145 V CB -0.365 31.435 31.823 -0.038 0.000 0.681 145 V HN 0.417 nan 8.190 nan 0.000 0.459 146 K N -0.221 120.156 120.400 -0.039 0.000 2.243 146 K HA 0.116 4.439 4.320 0.005 0.000 0.201 146 K C 0.788 177.401 176.600 0.021 0.000 1.051 146 K CA 0.456 56.739 56.287 -0.007 0.000 0.970 146 K CB 0.178 32.677 32.500 -0.001 0.000 0.755 146 K HN 0.291 nan 8.250 nan 0.000 0.465 147 R N -0.670 119.855 120.500 0.043 0.000 2.888 147 R HA 0.377 4.720 4.340 0.005 0.000 0.266 147 R C 0.750 177.084 176.300 0.055 0.000 1.020 147 R CA 0.101 56.249 56.100 0.079 0.000 0.963 147 R CB 1.181 31.586 30.300 0.175 0.000 1.197 147 R HN 0.237 nan 8.270 nan 0.000 0.481 148 G N 2.238 111.047 108.800 0.015 0.000 2.601 148 G HA2 -0.300 3.664 3.960 0.005 0.000 0.306 148 G HA3 -0.300 3.664 3.960 0.005 0.000 0.306 148 G C -1.464 173.356 174.900 -0.133 0.000 1.172 148 G CA 0.315 45.377 45.100 -0.063 0.000 0.966 148 G HN 0.540 nan 8.290 nan 0.000 0.542 149 P HA 0.156 nan 4.420 nan 0.000 0.245 149 P C -0.000 177.236 177.300 -0.106 0.000 1.212 149 P CA 1.051 64.015 63.100 -0.226 0.000 0.774 149 P CB 0.106 31.569 31.700 -0.395 0.000 0.999 150 K N -0.173 120.185 120.400 -0.071 0.000 3.278 150 K HA -0.195 4.128 4.320 0.005 0.000 0.270 150 K C 0.091 176.678 176.600 -0.021 0.000 0.955 150 K CA 0.828 57.095 56.287 -0.034 0.000 0.723 150 K CB -2.104 30.383 32.500 -0.021 0.000 1.382 150 K HN 0.485 nan 8.250 nan 0.000 0.461 151 R N 0.453 120.935 120.500 -0.029 0.000 2.594 151 R HA 0.114 4.457 4.340 0.005 0.000 0.265 151 R C -1.598 174.715 176.300 0.022 0.000 1.070 151 R CA -0.733 55.372 56.100 0.008 0.000 0.909 151 R CB 1.325 31.632 30.300 0.011 0.000 1.243 151 R HN 0.055 nan 8.270 nan 0.000 0.455 152 D N 4.679 125.131 120.400 0.088 0.000 2.435 152 D HA 0.102 4.745 4.640 0.005 0.000 0.230 152 D C 0.957 177.351 176.300 0.157 0.000 1.215 152 D CA 0.019 54.108 54.000 0.149 0.000 0.947 152 D CB 0.635 41.562 40.800 0.213 0.000 1.048 152 D HN 0.510 nan 8.370 nan 0.000 0.512 153 L N 2.828 124.105 121.223 0.089 0.000 2.109 153 L HA -0.097 4.246 4.340 0.005 0.000 0.207 153 L C 2.347 179.334 176.870 0.195 0.000 1.086 153 L CA 0.339 55.211 54.840 0.053 0.000 0.760 153 L CB -0.206 41.750 42.059 -0.172 0.000 0.910 153 L HN 0.287 nan 8.230 nan 0.000 0.437 154 V N 0.396 120.395 119.914 0.142 0.000 2.358 154 V HA -0.171 3.952 4.120 0.005 0.000 0.246 154 V C 2.603 178.555 176.094 -0.237 0.000 1.047 154 V CA 2.049 64.360 62.300 0.018 0.000 1.035 154 V CB -1.061 30.679 31.823 -0.139 0.000 0.658 154 V HN 0.550 nan 8.190 nan 0.000 0.452 155 G N -0.686 108.010 108.800 -0.172 0.000 2.408 155 G HA2 -0.208 3.755 3.960 0.005 0.000 0.217 155 G HA3 -0.208 3.755 3.960 0.005 0.000 0.217 155 G C 1.212 176.133 174.900 0.035 0.000 1.150 155 G CA 0.903 46.007 45.100 0.007 0.000 0.776 155 G HN 0.496 nan 8.290 nan 0.000 0.542 156 D N -0.061 120.418 120.400 0.132 0.000 2.123 156 D HA -0.036 4.607 4.640 0.005 0.000 0.200 156 D C 2.332 178.693 176.300 0.103 0.000 0.976 156 D CA 0.229 54.313 54.000 0.139 0.000 0.831 156 D CB -0.247 40.719 40.800 0.277 0.000 0.974 156 D HN 0.202 nan 8.370 nan 0.000 0.469 157 L N 0.805 122.193 121.223 0.275 0.000 2.083 157 L HA -0.031 4.312 4.340 0.005 0.000 0.209 157 L C 2.027 178.888 176.870 -0.014 0.000 1.083 157 L CA 1.421 56.433 54.840 0.287 0.000 0.752 157 L CB -0.709 41.703 42.059 0.587 0.000 0.899 157 L HN -0.034 nan 8.230 nan 0.000 0.433 158 A N -0.558 122.012 122.820 -0.417 0.000 1.858 158 A HA -0.204 4.120 4.320 0.005 0.000 0.216 158 A C 2.295 179.655 177.584 -0.373 0.000 1.190 158 A CA 1.802 53.250 52.037 -0.981 0.000 0.617 158 A CB -0.509 17.767 19.000 -1.208 0.000 0.827 158 A HN 0.416 nan 8.150 nan 0.000 0.443 159 K N -0.286 119.998 120.400 -0.194 0.000 2.044 159 K HA -0.176 4.147 4.320 0.005 0.000 0.210 159 K C 2.324 178.882 176.600 -0.070 0.000 1.049 159 K CA 1.422 57.653 56.287 -0.094 0.000 0.927 159 K CB -0.519 31.949 32.500 -0.053 0.000 0.713 159 K HN 0.462 nan 8.250 nan 0.000 0.443 160 A N 1.155 123.934 122.820 -0.069 0.000 1.898 160 A HA -0.103 4.220 4.320 0.005 0.000 0.216 160 A C 2.482 180.075 177.584 0.014 0.000 1.181 160 A CA 1.367 53.373 52.037 -0.052 0.000 0.620 160 A CB -0.622 18.315 19.000 -0.104 0.000 0.819 160 A HN 0.077 nan 8.150 nan 0.000 0.442 161 V N 0.169 120.126 119.914 0.072 0.000 2.343 161 V HA -0.251 3.872 4.120 0.005 0.000 0.247 161 V C 2.613 178.775 176.094 0.113 0.000 1.051 161 V CA 2.231 64.636 62.300 0.175 0.000 1.036 161 V CB -0.754 31.267 31.823 0.330 0.000 0.654 161 V HN 0.532 nan 8.190 nan 0.000 0.451 162 R N -0.429 120.100 120.500 0.050 0.000 2.193 162 R HA -0.060 4.283 4.340 0.005 0.000 0.213 162 R C 2.130 178.439 176.300 0.015 0.000 1.055 162 R CA 0.808 56.928 56.100 0.034 0.000 0.995 162 R CB -0.167 30.138 30.300 0.009 0.000 0.893 162 R HN 0.589 nan 8.270 nan 0.000 0.459 163 E N 0.755 120.955 120.200 0.001 0.000 2.268 163 E HA -0.107 4.246 4.350 0.005 0.000 0.195 163 E C 1.528 178.128 176.600 -0.000 0.000 0.995 163 E CA 0.967 57.362 56.400 -0.008 0.000 0.836 163 E CB 0.100 29.784 29.700 -0.026 0.000 0.763 163 E HN 0.314 nan 8.360 nan 0.000 0.491 164 A N -0.146 122.684 122.820 0.017 0.000 2.251 164 A HA 0.273 4.596 4.320 0.005 0.000 0.209 164 A C 1.615 179.217 177.584 0.030 0.000 1.187 164 A CA 0.745 52.797 52.037 0.024 0.000 0.823 164 A CB -0.050 18.976 19.000 0.043 0.000 0.846 164 A HN 0.305 nan 8.150 nan 0.000 0.486 165 G N -1.205 107.612 108.800 0.029 0.000 2.132 165 G HA2 -0.177 3.786 3.960 0.005 0.000 0.234 165 G HA3 -0.177 3.786 3.960 0.005 0.000 0.234 165 G C -0.004 174.914 174.900 0.031 0.000 0.989 165 G CA 0.281 45.393 45.100 0.021 0.000 0.676 165 G HN 0.412 nan 8.290 nan 0.000 0.522 166 L N -0.163 121.097 121.223 0.062 0.000 2.352 166 L HA 0.653 4.996 4.340 0.005 0.000 0.269 166 L C 1.114 178.038 176.870 0.089 0.000 1.034 166 L CA -1.184 53.707 54.840 0.085 0.000 0.806 166 L CB 0.915 43.054 42.059 0.134 0.000 1.244 166 L HN 0.022 nan 8.230 nan 0.000 0.447 167 R N 0.710 121.252 120.500 0.070 0.000 2.528 167 R HA 0.435 4.778 4.340 0.005 0.000 0.271 167 R C -1.219 175.227 176.300 0.244 0.000 1.056 167 R CA -0.404 55.715 56.100 0.031 0.000 1.117 167 R CB 1.293 31.415 30.300 -0.296 0.000 1.085 167 R HN 0.361 nan 8.270 nan 0.000 0.530 168 F N -0.003 120.002 119.950 0.092 0.000 2.539 168 F HA 0.539 5.068 4.527 0.004 0.000 0.318 168 F C -0.354 175.583 175.800 0.229 0.000 1.135 168 F CA -0.339 57.761 58.000 0.167 0.000 0.915 168 F CB 1.829 40.908 39.000 0.132 0.000 1.176 168 F HN 0.580 nan 8.300 nan 0.000 0.440 169 G N 3.127 111.730 108.800 -0.329 0.000 2.788 169 G HA2 0.668 4.631 3.960 0.005 0.000 0.293 169 G HA3 0.668 4.631 3.960 0.005 0.000 0.293 169 G C -1.748 172.897 174.900 -0.424 0.000 1.305 169 G CA -0.666 44.347 45.100 -0.145 0.000 1.005 169 G HN 1.087 nan 8.290 nan 0.000 0.496 170 V N -2.340 117.558 119.914 -0.028 0.000 2.709 170 V HA 0.711 4.834 4.120 0.005 0.000 0.308 170 V C -1.183 175.091 176.094 0.300 0.000 1.062 170 V CA -1.279 61.053 62.300 0.053 0.000 0.901 170 V CB 1.219 33.073 31.823 0.051 0.000 1.003 170 V HN 0.835 nan 8.190 nan 0.000 0.425 171 Y N 4.784 125.206 120.300 0.204 0.000 2.334 171 Y HA 0.762 5.314 4.550 0.004 0.000 0.328 171 Y C -1.290 174.784 175.900 0.290 0.000 1.130 171 Y CA -1.181 57.100 58.100 0.302 0.000 1.163 171 Y CB 1.735 40.311 38.460 0.193 0.000 1.207 171 Y HN 0.861 nan 8.280 nan 0.000 0.471 172 Y N 3.939 124.049 120.300 -0.317 0.000 2.396 172 Y HA 0.313 4.866 4.550 0.003 0.000 0.332 172 Y C -0.772 174.855 175.900 -0.455 0.000 1.034 172 Y CA -0.898 57.093 58.100 -0.182 0.000 1.057 172 Y CB 1.795 40.270 38.460 0.025 0.000 1.220 172 Y HN 0.624 nan 8.280 nan 0.000 0.440 173 S N 4.289 119.505 115.700 -0.806 0.000 3.530 173 S HA 0.219 4.692 4.470 0.005 0.000 0.279 173 S C 1.194 175.481 174.600 -0.521 0.000 1.280 173 S CA 0.467 58.327 58.200 -0.567 0.000 0.946 173 S CB -0.664 62.308 63.200 -0.380 0.000 1.501 173 S HN 1.057 nan 8.310 nan 0.000 0.498 174 G N 3.015 111.696 108.800 -0.197 0.000 2.408 174 G HA2 -0.041 3.922 3.960 0.005 0.000 0.217 174 G HA3 -0.041 3.922 3.960 0.005 0.000 0.217 174 G C 1.273 176.101 174.900 -0.119 0.000 1.150 174 G CA 0.554 45.620 45.100 -0.055 0.000 0.776 174 G HN 0.717 nan 8.290 nan 0.000 0.542 175 G N -0.635 108.099 108.800 -0.110 0.000 2.494 175 G HA2 0.290 4.253 3.960 0.005 0.000 0.216 175 G HA3 0.290 4.253 3.960 0.005 0.000 0.216 175 G C 0.163 174.937 174.900 -0.210 0.000 1.140 175 G CA 0.215 45.245 45.100 -0.116 0.000 0.801 175 G HN 0.278 nan 8.290 nan 0.000 0.536 176 L N 0.566 121.623 121.223 -0.277 0.000 2.385 176 L HA 0.590 4.933 4.340 0.005 0.000 0.273 176 L C -1.602 175.000 176.870 -0.446 0.000 0.990 176 L CA -0.913 53.670 54.840 -0.428 0.000 0.821 176 L CB 2.468 44.107 42.059 -0.700 0.000 1.279 176 L HN -0.117 nan 8.230 nan 0.000 0.412 177 D N 2.303 122.436 120.400 -0.445 0.000 2.470 177 D HA 0.156 4.799 4.640 0.005 0.000 0.233 177 D C -0.375 175.926 176.300 0.002 0.000 1.372 177 D CA -0.238 53.629 54.000 -0.222 0.000 0.994 177 D CB 0.963 41.741 40.800 -0.036 0.000 1.377 177 D HN 0.362 nan 8.370 nan 0.000 0.586 178 W N 2.939 124.269 121.300 0.049 0.000 3.180 178 W HA 0.121 4.783 4.660 0.003 0.000 0.254 178 W C 1.527 178.061 176.519 0.025 0.000 1.318 178 W CA -0.302 57.041 57.345 -0.003 0.000 1.608 178 W CB -0.124 29.302 29.460 -0.056 0.000 1.124 178 W HN 0.315 nan 8.180 nan 0.000 0.694 179 R N -0.375 120.282 120.500 0.262 0.000 2.276 179 R HA -0.008 4.335 4.340 0.005 0.000 0.203 179 R C 0.839 177.040 176.300 -0.164 0.000 1.017 179 R CA 0.660 56.775 56.100 0.026 0.000 1.010 179 R CB -0.677 29.612 30.300 -0.018 0.000 0.900 179 R HN 0.196 nan 8.270 nan 0.000 0.469 180 F N -0.194 119.729 119.950 -0.045 0.000 2.682 180 F HA 0.115 4.647 4.527 0.008 0.000 0.308 180 F C 0.983 176.738 175.800 -0.076 0.000 1.093 180 F CA -0.100 57.845 58.000 -0.093 0.000 1.244 180 F CB 0.533 39.417 39.000 -0.193 0.000 1.052 180 F HN -0.191 nan 8.300 nan 0.000 0.573 181 T N -4.137 110.484 114.554 0.111 0.000 2.916 181 T HA 0.455 4.808 4.350 0.005 0.000 0.292 181 T C 0.652 175.352 174.700 0.001 0.000 1.064 181 T CA 0.119 62.247 62.100 0.045 0.000 1.011 181 T CB 2.039 70.938 68.868 0.051 0.000 1.152 181 T HN -0.002 nan 8.240 nan 0.000 0.510 182 T N -2.245 112.285 114.554 -0.039 0.000 2.987 182 T HA 0.271 4.624 4.350 0.005 0.000 0.248 182 T C 0.396 175.028 174.700 -0.114 0.000 0.997 182 T CA 0.059 62.118 62.100 -0.068 0.000 1.013 182 T CB -0.089 68.747 68.868 -0.053 0.000 1.077 182 T HN 0.640 nan 8.240 nan 0.000 0.483 183 E N 3.975 124.108 120.200 -0.111 0.000 2.313 183 E HA 0.434 4.787 4.350 0.005 0.000 0.276 183 E C -2.437 174.025 176.600 -0.230 0.000 1.031 183 E CA -2.360 53.956 56.400 -0.140 0.000 0.857 183 E CB 1.005 30.654 29.700 -0.085 0.000 1.040 183 E HN 0.293 nan 8.360 nan 0.000 0.408 184 P HA 0.172 nan 4.420 nan 0.000 0.278 184 P C -0.496 176.583 177.300 -0.367 0.000 1.258 184 P CA -0.438 62.430 63.100 -0.386 0.000 0.811 184 P CB 0.657 32.131 31.700 -0.377 0.000 1.063 185 I N 2.622 122.951 120.570 -0.402 0.000 2.363 185 I HA 0.160 4.333 4.170 0.005 0.000 0.292 185 I C 1.765 177.491 176.117 -0.651 0.000 1.075 185 I CA 0.248 61.252 61.300 -0.494 0.000 1.333 185 I CB 0.055 37.783 38.000 -0.453 0.000 1.415 185 I HN 0.416 nan 8.210 nan 0.000 0.502 186 R N 4.446 124.562 120.500 -0.639 0.000 2.167 186 R HA 0.143 4.486 4.340 0.005 0.000 0.201 186 R C -0.498 175.293 176.300 -0.848 0.000 1.024 186 R CA 0.646 56.209 56.100 -0.896 0.000 1.053 186 R CB 0.485 30.200 30.300 -0.975 0.000 0.987 186 R HN 0.436 nan 8.270 nan 0.000 0.493 187 Y N -0.781 119.428 120.300 -0.153 0.000 2.545 187 Y HA 0.298 4.851 4.550 0.005 0.000 0.348 187 Y C -1.797 174.066 175.900 -0.062 0.000 1.002 187 Y CA -2.985 55.159 58.100 0.073 0.000 1.039 187 Y CB 1.100 39.633 38.460 0.123 0.000 1.271 187 Y HN -0.176 nan 8.280 nan 0.000 0.467 188 P HA -0.182 nan 4.420 nan 0.000 0.217 188 P C 0.776 178.136 177.300 0.100 0.000 1.148 188 P CA 1.667 64.903 63.100 0.227 0.000 0.828 188 P CB 0.474 32.322 31.700 0.247 0.000 0.783 189 E N -0.408 119.869 120.200 0.129 0.000 2.358 189 E HA -0.105 4.248 4.350 0.005 0.000 0.195 189 E C 1.318 177.977 176.600 0.098 0.000 1.010 189 E CA 0.610 57.078 56.400 0.114 0.000 0.856 189 E CB -0.573 29.203 29.700 0.126 0.000 0.795 189 E HN 0.310 nan 8.360 nan 0.000 0.504 190 D N 0.857 121.262 120.400 0.010 0.000 2.265 190 D HA -0.119 4.524 4.640 0.005 0.000 0.208 190 D C 1.935 178.004 176.300 -0.385 0.000 0.977 190 D CA 0.473 54.299 54.000 -0.291 0.000 0.871 190 D CB -0.141 40.481 40.800 -0.297 0.000 0.925 190 D HN 0.215 nan 8.370 nan 0.000 0.485 191 L N 0.733 121.853 121.223 -0.172 0.000 2.191 191 L HA -0.135 4.208 4.340 0.005 0.000 0.212 191 L C 2.312 179.144 176.870 -0.063 0.000 1.103 191 L CA 1.071 55.850 54.840 -0.102 0.000 0.769 191 L CB -0.423 41.634 42.059 -0.003 0.000 0.908 191 L HN 0.065 nan 8.230 nan 0.000 0.438 192 S N -0.556 115.144 115.700 0.000 0.000 2.522 192 S HA -0.156 4.317 4.470 0.005 0.000 0.227 192 S C 1.465 176.148 174.600 0.138 0.000 0.986 192 S CA 0.784 59.030 58.200 0.077 0.000 0.929 192 S CB -0.230 63.044 63.200 0.123 0.000 0.769 192 S HN 0.686 nan 8.310 nan 0.000 0.529 193 Y N -0.854 119.439 120.300 -0.011 0.000 2.476 193 Y HA 0.558 5.110 4.550 0.005 0.000 0.261 193 Y C 0.318 176.201 175.900 -0.028 0.000 1.077 193 Y CA -1.087 57.002 58.100 -0.019 0.000 1.240 193 Y CB 0.313 38.765 38.460 -0.013 0.000 1.317 193 Y HN 0.140 nan 8.280 nan 0.000 0.540 194 I N 4.692 125.038 120.570 -0.372 0.000 2.243 194 I HA 0.376 4.549 4.170 0.005 0.000 0.289 194 I C -0.514 175.516 176.117 -0.145 0.000 1.140 194 I CA -0.215 60.922 61.300 -0.271 0.000 1.289 194 I CB -0.222 37.539 38.000 -0.400 0.000 1.498 194 I HN 0.132 nan 8.210 nan 0.000 0.561 195 R N 3.753 124.187 120.500 -0.110 0.000 2.867 195 R HA 0.436 4.779 4.340 0.005 0.000 0.268 195 R C -2.047 174.143 176.300 -0.182 0.000 1.014 195 R CA -1.861 54.143 56.100 -0.159 0.000 0.946 195 R CB 0.673 30.885 30.300 -0.148 0.000 1.208 195 R HN -0.068 nan 8.270 nan 0.000 0.477 196 P HA -0.149 nan 4.420 nan 0.000 0.216 196 P C -0.098 177.115 177.300 -0.146 0.000 1.153 196 P CA 1.293 64.191 63.100 -0.335 0.000 0.858 196 P CB 0.269 31.339 31.700 -1.049 0.000 0.789 197 N N -3.889 114.721 118.700 -0.149 0.000 2.951 197 N HA -0.120 4.623 4.740 0.005 0.000 0.218 197 N C 0.062 175.503 175.510 -0.116 0.000 0.858 197 N CA 1.871 54.864 53.050 -0.096 0.000 1.050 197 N CB -2.185 36.269 38.487 -0.055 0.000 1.012 197 N HN 0.352 nan 8.380 nan 0.000 0.611 198 T N -2.459 112.066 114.554 -0.048 0.000 2.899 198 T HA 0.447 4.800 4.350 0.005 0.000 0.284 198 T C 1.287 175.957 174.700 -0.050 0.000 1.004 198 T CA -0.439 61.645 62.100 -0.027 0.000 1.043 198 T CB 0.773 69.709 68.868 0.113 0.000 1.013 198 T HN 0.060 nan 8.240 nan 0.000 0.518 199 Y N 0.185 120.528 120.300 0.071 0.000 2.242 199 Y HA -0.043 4.509 4.550 0.004 0.000 0.291 199 Y C 2.769 178.704 175.900 0.058 0.000 1.137 199 Y CA 1.591 59.722 58.100 0.052 0.000 1.181 199 Y CB -0.424 38.058 38.460 0.037 0.000 0.989 199 Y HN 0.913 nan 8.280 nan 0.000 0.527 200 E N -0.490 119.853 120.200 0.238 0.000 2.130 200 E HA -0.330 4.023 4.350 0.005 0.000 0.196 200 E C 1.984 178.690 176.600 0.177 0.000 0.998 200 E CA 1.621 58.140 56.400 0.199 0.000 0.806 200 E CB -0.548 29.282 29.700 0.215 0.000 0.738 200 E HN 0.591 nan 8.360 nan 0.000 0.459 201 Y N 0.610 120.911 120.300 0.001 0.000 2.220 201 Y HA -0.035 4.517 4.550 0.003 0.000 0.291 201 Y C 2.201 178.035 175.900 -0.110 0.000 1.129 201 Y CA 1.493 59.461 58.100 -0.220 0.000 1.161 201 Y CB -0.576 37.569 38.460 -0.525 0.000 0.997 201 Y HN 0.168 nan 8.280 nan 0.000 0.522 202 A N 0.227 122.980 122.820 -0.112 0.000 1.908 202 A HA -0.222 4.101 4.320 0.005 0.000 0.218 202 A C 1.935 179.475 177.584 -0.072 0.000 1.181 202 A CA 2.155 54.107 52.037 -0.141 0.000 0.627 202 A CB -0.922 18.090 19.000 0.020 0.000 0.818 202 A HN 0.516 nan 8.150 nan 0.000 0.445 203 D N -1.840 118.563 120.400 0.005 0.000 2.117 203 D HA -0.157 4.486 4.640 0.005 0.000 0.197 203 D C 1.688 177.995 176.300 0.010 0.000 0.987 203 D CA 1.602 55.627 54.000 0.042 0.000 0.829 203 D CB -0.459 40.374 40.800 0.056 0.000 0.961 203 D HN 0.615 nan 8.370 nan 0.000 0.460 204 Y N 1.391 121.574 120.300 -0.194 0.000 2.145 204 Y HA -0.183 4.370 4.550 0.004 0.000 0.286 204 Y C 2.198 177.944 175.900 -0.256 0.000 1.145 204 Y CA 1.855 59.824 58.100 -0.218 0.000 1.148 204 Y CB -0.431 37.942 38.460 -0.146 0.000 0.981 204 Y HN -0.050 nan 8.280 nan 0.000 0.507 205 A N -0.383 122.154 122.820 -0.471 0.000 1.877 205 A HA -0.239 4.084 4.320 0.005 0.000 0.216 205 A C 2.178 179.727 177.584 -0.058 0.000 1.186 205 A CA 1.694 53.471 52.037 -0.433 0.000 0.620 205 A CB -1.674 16.802 19.000 -0.873 0.000 0.822 205 A HN 0.731 nan 8.150 nan 0.000 0.443 206 Y N 0.889 121.197 120.300 0.013 0.000 2.097 206 Y HA -0.224 4.328 4.550 0.004 0.000 0.282 206 Y C 2.238 178.078 175.900 -0.101 0.000 1.152 206 Y CA 2.368 60.532 58.100 0.105 0.000 1.136 206 Y CB -0.245 38.258 38.460 0.072 0.000 0.975 206 Y HN 0.243 nan 8.280 nan 0.000 0.498 207 K N -0.190 120.060 120.400 -0.250 0.000 2.097 207 K HA -0.206 4.117 4.320 0.005 0.000 0.206 207 K C 2.136 178.551 176.600 -0.310 0.000 1.049 207 K CA 1.763 57.775 56.287 -0.458 0.000 0.933 207 K CB -0.212 31.827 32.500 -0.768 0.000 0.717 207 K HN 0.544 nan 8.250 nan 0.000 0.442 208 Q N 0.266 119.897 119.800 -0.282 0.000 2.123 208 Q HA -0.081 4.262 4.340 0.005 0.000 0.199 208 Q C 2.164 178.082 176.000 -0.136 0.000 0.966 208 Q CA 1.010 56.791 55.803 -0.037 0.000 0.845 208 Q CB 0.146 28.815 28.738 -0.115 0.000 0.907 208 Q HN 0.115 nan 8.270 nan 0.000 0.439 209 V N 0.739 120.451 119.914 -0.337 0.000 2.453 209 V HA -0.215 3.908 4.120 0.005 0.000 0.247 209 V C 2.230 178.189 176.094 -0.225 0.000 1.048 209 V CA 1.110 63.234 62.300 -0.294 0.000 1.049 209 V CB -0.360 31.360 31.823 -0.172 0.000 0.672 209 V HN 0.397 nan 8.190 nan 0.000 0.457 210 M N -0.246 119.165 119.600 -0.315 0.000 2.213 210 M HA -0.187 4.296 4.480 0.005 0.000 0.263 210 M C 2.176 178.404 176.300 -0.121 0.000 1.062 210 M CA 1.671 56.780 55.300 -0.318 0.000 1.105 210 M CB -0.942 31.310 32.600 -0.579 0.000 1.385 210 M HN 0.518 nan 8.290 nan 0.000 0.417 211 E N 0.535 120.713 120.200 -0.037 0.000 2.072 211 E HA -0.133 4.220 4.350 0.005 0.000 0.191 211 E C 2.116 178.701 176.600 -0.025 0.000 0.985 211 E CA 0.728 57.173 56.400 0.076 0.000 0.801 211 E CB 0.077 29.969 29.700 0.319 0.000 0.750 211 E HN 0.451 nan 8.360 nan 0.000 0.452 212 L N 0.271 121.435 121.223 -0.099 0.000 2.083 212 L HA -0.159 4.184 4.340 0.005 0.000 0.209 212 L C 2.485 179.362 176.870 0.012 0.000 1.083 212 L CA 0.586 55.359 54.840 -0.112 0.000 0.752 212 L CB -0.287 41.646 42.059 -0.211 0.000 0.899 212 L HN 0.117 nan 8.230 nan 0.000 0.433 213 V N -0.192 119.729 119.914 0.010 0.000 2.295 213 V HA -0.291 3.832 4.120 0.005 0.000 0.246 213 V C 2.074 178.225 176.094 0.095 0.000 1.049 213 V CA 1.966 64.331 62.300 0.108 0.000 1.024 213 V CB -0.459 31.470 31.823 0.176 0.000 0.648 213 V HN 0.434 nan 8.190 nan 0.000 0.447 214 D N -0.409 120.027 120.400 0.060 0.000 2.178 214 D HA -0.086 4.557 4.640 0.005 0.000 0.202 214 D C 1.900 178.145 176.300 -0.092 0.000 0.974 214 D CA 0.928 54.947 54.000 0.031 0.000 0.841 214 D CB 0.016 40.845 40.800 0.049 0.000 0.953 214 D HN 0.235 nan 8.370 nan 0.000 0.478 215 L N -0.822 120.252 121.223 -0.248 0.000 2.145 215 L HA -0.028 4.315 4.340 0.005 0.000 0.201 215 L C 1.416 177.923 176.870 -0.605 0.000 1.075 215 L CA 1.390 55.887 54.840 -0.572 0.000 0.773 215 L CB -0.715 40.694 42.059 -1.084 0.000 0.936 215 L HN 0.077 nan 8.230 nan 0.000 0.451 216 Y N -2.523 117.786 120.300 0.016 0.000 2.453 216 Y HA 0.364 4.917 4.550 0.004 0.000 0.247 216 Y C 0.637 176.580 175.900 0.071 0.000 1.124 216 Y CA -1.550 56.576 58.100 0.044 0.000 1.243 216 Y CB 0.096 38.615 38.460 0.099 0.000 1.213 216 Y HN -0.213 nan 8.280 nan 0.000 0.523 217 L N 2.363 123.669 121.223 0.138 0.000 3.995 217 L HA -0.213 4.130 4.340 0.005 0.000 0.513 217 L C -2.721 174.219 176.870 0.117 0.000 1.147 217 L CA -0.521 54.363 54.840 0.074 0.000 0.703 217 L CB -1.187 40.812 42.059 -0.099 0.000 1.306 217 L HN -0.005 nan 8.230 nan 0.000 0.779 218 P HA 0.134 nan 4.420 nan 0.000 0.272 218 P C 0.420 178.018 177.300 0.497 0.000 1.223 218 P CA -0.155 63.173 63.100 0.381 0.000 0.784 218 P CB 0.520 32.402 31.700 0.304 0.000 0.923 219 D N -0.294 120.395 120.400 0.482 0.000 2.348 219 D HA 0.050 4.693 4.640 0.005 0.000 0.211 219 D C 0.120 176.831 176.300 0.684 0.000 0.998 219 D CA 0.959 55.333 54.000 0.624 0.000 0.873 219 D CB 0.358 41.343 40.800 0.308 0.000 0.925 219 D HN 0.082 nan 8.370 nan 0.000 0.524 220 V N 1.449 121.689 119.914 0.544 0.000 2.760 220 V HA 0.259 4.382 4.120 0.005 0.000 0.309 220 V C -0.834 175.499 176.094 0.398 0.000 1.077 220 V CA -0.880 61.727 62.300 0.511 0.000 0.910 220 V CB 2.799 34.942 31.823 0.533 0.000 1.008 220 V HN -0.181 nan 8.190 nan 0.000 0.424 221 L N 3.677 125.106 121.223 0.344 0.000 2.277 221 L HA 0.461 4.804 4.340 0.005 0.000 0.284 221 L C -0.938 176.190 176.870 0.430 0.000 1.028 221 L CA -0.141 54.875 54.840 0.293 0.000 0.835 221 L CB 0.958 43.082 42.059 0.108 0.000 1.215 221 L HN 0.838 nan 8.230 nan 0.000 0.425 222 W N 4.856 126.276 121.300 0.200 0.000 2.313 222 W HA 0.351 5.013 4.660 0.004 0.000 0.315 222 W C 0.557 176.981 176.519 -0.157 0.000 0.917 222 W CA -0.559 56.863 57.345 0.129 0.000 1.626 222 W CB 0.750 30.388 29.460 0.296 0.000 1.574 222 W HN 0.519 nan 8.180 nan 0.000 0.395 223 N N 2.346 120.793 118.700 -0.422 0.000 2.399 223 N HA 0.084 4.827 4.740 0.005 0.000 0.250 223 N C -0.927 174.317 175.510 -0.442 0.000 1.272 223 N CA 0.796 53.438 53.050 -0.679 0.000 0.928 223 N CB 0.752 38.287 38.487 -1.587 0.000 1.158 223 N HN 0.258 nan 8.380 nan 0.000 0.463 224 D N 1.061 121.250 120.400 -0.353 0.000 2.732 224 D HA 0.344 4.988 4.640 0.005 0.000 0.229 224 D C -0.332 175.923 176.300 -0.075 0.000 1.152 224 D CA -0.166 53.766 54.000 -0.112 0.000 0.854 224 D CB 0.804 41.614 40.800 0.017 0.000 1.590 224 D HN 0.498 nan 8.370 nan 0.000 0.468 225 M N 1.061 120.662 119.600 0.002 0.000 2.818 225 M HA -0.122 4.361 4.480 0.005 0.000 0.204 225 M C 0.561 176.855 176.300 -0.010 0.000 0.552 225 M CA 1.173 56.477 55.300 0.007 0.000 0.687 225 M CB -2.398 30.181 32.600 -0.034 0.000 2.512 225 M HN 0.884 nan 8.290 nan 0.000 0.563 226 G N -0.439 108.355 108.800 -0.009 0.000 2.829 226 G HA2 -0.192 3.771 3.960 0.005 0.000 0.628 226 G HA3 -0.192 3.771 3.960 0.005 0.000 0.628 226 G C -0.767 174.244 174.900 0.185 0.000 1.412 226 G CA -0.128 45.017 45.100 0.075 0.000 0.864 226 G HN 0.656 nan 8.290 nan 0.000 0.544 227 W N 1.470 122.808 121.300 0.063 0.000 2.627 227 W HA 0.556 5.219 4.660 0.006 0.000 0.339 227 W C -1.858 174.734 176.519 0.121 0.000 1.058 227 W CA -1.766 55.657 57.345 0.131 0.000 1.223 227 W CB 2.072 31.675 29.460 0.239 0.000 1.389 227 W HN 0.606 nan 8.180 nan 0.000 0.541 228 P HA -0.121 nan 4.420 nan 0.000 0.262 228 P C 0.402 177.760 177.300 0.096 0.000 1.182 228 P CA 0.749 63.798 63.100 -0.086 0.000 0.761 228 P CB 0.920 32.521 31.700 -0.164 0.000 0.795 229 E N 3.895 124.145 120.200 0.083 0.000 2.070 229 E HA -0.233 4.121 4.350 0.005 0.000 0.197 229 E C 1.491 178.167 176.600 0.127 0.000 1.004 229 E CA 1.872 58.340 56.400 0.113 0.000 0.805 229 E CB -0.352 29.384 29.700 0.059 0.000 0.744 229 E HN 0.388 nan 8.360 nan 0.000 0.451 230 K N -1.423 119.015 120.400 0.063 0.000 2.360 230 K HA -0.039 4.284 4.320 0.005 0.000 0.201 230 K C 1.653 178.353 176.600 0.166 0.000 1.046 230 K CA 0.998 57.333 56.287 0.080 0.000 0.945 230 K CB -0.042 32.414 32.500 -0.073 0.000 0.750 230 K HN 0.236 nan 8.250 nan 0.000 0.464 231 G N 0.118 109.055 108.800 0.229 0.000 3.159 231 G HA2 -0.031 3.932 3.960 0.005 0.000 0.232 231 G HA3 -0.031 3.932 3.960 0.005 0.000 0.232 231 G C 0.869 176.071 174.900 0.503 0.000 1.116 231 G CA -0.279 45.052 45.100 0.385 0.000 0.767 231 G HN 0.081 nan 8.290 nan 0.000 0.547 232 K N 0.656 121.316 120.400 0.433 0.000 2.103 232 K HA -0.072 4.251 4.320 0.005 0.000 0.207 232 K C 2.022 178.750 176.600 0.213 0.000 1.048 232 K CA 0.955 57.437 56.287 0.324 0.000 0.930 232 K CB 0.060 32.735 32.500 0.290 0.000 0.716 232 K HN 0.143 nan 8.250 nan 0.000 0.444 233 E N 1.057 121.367 120.200 0.184 0.000 2.204 233 E HA -0.150 4.204 4.350 0.005 0.000 0.194 233 E C 1.431 178.038 176.600 0.012 0.000 0.989 233 E CA 0.897 57.352 56.400 0.092 0.000 0.824 233 E CB -0.098 29.665 29.700 0.105 0.000 0.756 233 E HN 0.300 nan 8.360 nan 0.000 0.477 234 D N 0.762 121.193 120.400 0.052 0.000 2.182 234 D HA -0.142 4.501 4.640 0.005 0.000 0.201 234 D C 2.091 178.320 176.300 -0.119 0.000 0.986 234 D CA 0.586 54.596 54.000 0.017 0.000 0.847 234 D CB -0.286 40.453 40.800 -0.103 0.000 0.942 234 D HN 0.228 nan 8.370 nan 0.000 0.467 235 L N 0.465 121.475 121.223 -0.356 0.000 2.191 235 L HA -0.146 4.197 4.340 0.005 0.000 0.212 235 L C 2.297 178.622 176.870 -0.909 0.000 1.103 235 L CA 0.912 55.233 54.840 -0.865 0.000 0.769 235 L CB -0.329 41.065 42.059 -1.108 0.000 0.908 235 L HN -0.031 nan 8.230 nan 0.000 0.438 236 K N -0.285 119.640 120.400 -0.792 0.000 2.059 236 K HA -0.230 4.093 4.320 0.005 0.000 0.212 236 K C 2.036 178.204 176.600 -0.720 0.000 1.050 236 K CA 2.026 57.696 56.287 -1.030 0.000 0.927 236 K CB -0.320 31.359 32.500 -1.367 0.000 0.714 236 K HN 0.218 nan 8.250 nan 0.000 0.447 237 Y N 0.256 120.367 120.300 -0.314 0.000 2.243 237 Y HA -0.079 4.475 4.550 0.006 0.000 0.293 237 Y C 2.150 177.999 175.900 -0.085 0.000 1.124 237 Y CA 0.570 58.580 58.100 -0.150 0.000 1.159 237 Y CB -0.386 38.008 38.460 -0.109 0.000 1.008 237 Y HN -0.013 nan 8.280 nan 0.000 0.527 238 L N -1.291 119.911 121.223 -0.036 0.000 2.046 238 L HA -0.200 4.143 4.340 0.005 0.000 0.208 238 L C 1.893 178.745 176.870 -0.030 0.000 1.077 238 L CA 1.308 56.094 54.840 -0.089 0.000 0.747 238 L CB -0.338 41.562 42.059 -0.265 0.000 0.896 238 L HN 0.069 nan 8.230 nan 0.000 0.432 239 F N -0.117 119.640 119.950 -0.321 0.000 2.163 239 F HA -0.046 4.484 4.527 0.005 0.000 0.297 239 F C 2.644 178.152 175.800 -0.487 0.000 1.094 239 F CA 0.601 58.272 58.000 -0.548 0.000 1.290 239 F CB -1.635 37.017 39.000 -0.579 0.000 1.017 239 F HN 0.140 nan 8.300 nan 0.000 0.483 240 A N -0.711 122.079 122.820 -0.050 0.000 1.908 240 A HA -0.290 4.033 4.320 0.005 0.000 0.218 240 A C 2.194 179.851 177.584 0.122 0.000 1.181 240 A CA 1.808 53.870 52.037 0.043 0.000 0.627 240 A CB -1.565 17.462 19.000 0.045 0.000 0.818 240 A HN 0.466 nan 8.150 nan 0.000 0.445 241 Y N -1.648 118.666 120.300 0.023 0.000 2.163 241 Y HA -0.215 4.338 4.550 0.006 0.000 0.288 241 Y C 2.276 178.228 175.900 0.086 0.000 1.136 241 Y CA 2.058 60.195 58.100 0.061 0.000 1.147 241 Y CB -0.548 37.947 38.460 0.058 0.000 0.987 241 Y HN 0.405 nan 8.280 nan 0.000 0.509 242 Y N -0.187 120.167 120.300 0.090 0.000 2.128 242 Y HA -0.328 4.226 4.550 0.006 0.000 0.284 242 Y C 1.988 177.878 175.900 -0.017 0.000 1.154 242 Y CA 1.957 60.051 58.100 -0.009 0.000 1.149 242 Y CB -1.150 37.231 38.460 -0.132 0.000 0.976 242 Y HN 0.219 nan 8.280 nan 0.000 0.505 243 Y N 0.191 120.332 120.300 -0.265 0.000 2.242 243 Y HA -0.158 4.395 4.550 0.006 0.000 0.291 243 Y C 2.380 178.168 175.900 -0.187 0.000 1.137 243 Y CA 1.176 58.956 58.100 -0.534 0.000 1.181 243 Y CB -1.048 36.821 38.460 -0.985 0.000 0.989 243 Y HN 0.215 nan 8.280 nan 0.000 0.527 244 N N 0.109 118.879 118.700 0.117 0.000 2.309 244 N HA -0.112 4.631 4.740 0.005 0.000 0.182 244 N C 1.611 177.123 175.510 0.002 0.000 1.018 244 N CA 0.990 54.108 53.050 0.112 0.000 0.876 244 N CB -0.121 38.417 38.487 0.085 0.000 0.972 244 N HN 0.379 nan 8.380 nan 0.000 0.434 245 K N -0.847 119.511 120.400 -0.071 0.000 2.262 245 K HA -0.021 4.303 4.320 0.005 0.000 0.200 245 K C -0.008 176.622 176.600 0.050 0.000 1.049 245 K CA 0.571 56.816 56.287 -0.069 0.000 0.979 245 K CB 0.221 32.622 32.500 -0.165 0.000 0.773 245 K HN 0.106 nan 8.250 nan 0.000 0.474 246 H N -0.254 118.736 119.070 -0.134 0.000 2.661 246 H HA 0.156 4.715 4.556 0.006 0.000 0.243 246 H C -2.438 172.791 175.328 -0.166 0.000 1.410 246 H CA -1.984 53.977 56.048 -0.144 0.000 1.509 246 H CB 0.964 30.605 29.762 -0.202 0.000 1.761 246 H HN -0.110 nan 8.280 nan 0.000 0.576 247 P HA -0.124 nan 4.420 nan 0.000 0.222 247 P C 0.692 177.956 177.300 -0.060 0.000 1.147 247 P CA 0.972 64.031 63.100 -0.068 0.000 0.790 247 P CB 0.600 32.353 31.700 0.088 0.000 0.780 248 E N -0.086 119.961 120.200 -0.254 0.000 2.489 248 E HA 0.098 4.451 4.350 0.005 0.000 0.193 248 E C 1.359 177.915 176.600 -0.073 0.000 1.057 248 E CA 0.045 56.391 56.400 -0.090 0.000 0.866 248 E CB -0.216 29.479 29.700 -0.008 0.000 0.916 248 E HN 0.214 nan 8.360 nan 0.000 0.500 249 G N 1.497 110.028 108.800 -0.449 0.000 2.636 249 G HA2 0.246 4.209 3.960 0.005 0.000 0.246 249 G HA3 0.246 4.209 3.960 0.005 0.000 0.246 249 G C 0.041 175.146 174.900 0.341 0.000 1.216 249 G CA 0.026 45.127 45.100 0.002 0.000 0.854 249 G HN 0.166 nan 8.290 nan 0.000 0.572 250 S N -1.851 114.191 115.700 0.571 0.000 2.607 250 S HA 0.729 5.203 4.470 0.005 0.000 0.273 250 S C -1.351 173.493 174.600 0.406 0.000 1.148 250 S CA -0.829 57.629 58.200 0.430 0.000 0.833 250 S CB 2.266 65.537 63.200 0.120 0.000 1.130 250 S HN 0.856 nan 8.310 nan 0.000 0.470 251 V N 2.656 122.668 119.914 0.163 0.000 2.733 251 V HA 0.488 4.611 4.120 0.005 0.000 0.306 251 V C -0.571 175.301 176.094 -0.371 0.000 1.084 251 V CA -0.776 61.494 62.300 -0.049 0.000 0.905 251 V CB 2.012 33.563 31.823 -0.453 0.000 1.010 251 V HN 1.123 nan 8.190 nan 0.000 0.424 252 N N 3.389 121.840 118.700 -0.415 0.000 2.374 252 N HA 0.155 4.898 4.740 0.005 0.000 0.284 252 N C 0.107 175.390 175.510 -0.378 0.000 1.280 252 N CA -0.060 52.356 53.050 -1.057 0.000 0.963 252 N CB 0.410 38.139 38.487 -1.263 0.000 1.141 252 N HN 0.706 nan 8.380 nan 0.000 0.565 253 D N -2.082 118.003 120.400 -0.525 0.000 2.559 253 D HA 0.103 4.746 4.640 0.005 0.000 0.234 253 D C -0.175 175.971 176.300 -0.256 0.000 1.226 253 D CA -0.225 53.575 54.000 -0.334 0.000 0.830 253 D CB -0.240 40.086 40.800 -0.790 0.000 1.028 253 D HN 0.488 nan 8.370 nan 0.000 0.492 254 R N 0.064 120.357 120.500 -0.345 0.000 2.696 254 R HA 0.217 4.560 4.340 0.005 0.000 0.355 254 R C -0.134 175.988 176.300 -0.295 0.000 1.138 254 R CA -0.300 55.593 56.100 -0.346 0.000 1.059 254 R CB -0.042 29.987 30.300 -0.450 0.000 1.380 254 R HN 0.165 nan 8.270 nan 0.000 0.578 255 W N -0.376 120.923 121.300 -0.001 0.000 3.013 255 W HA 0.263 4.926 4.660 0.004 0.000 0.280 255 W C 1.346 177.924 176.519 0.099 0.000 1.249 255 W CA 0.303 57.707 57.345 0.099 0.000 1.577 255 W CB 0.434 29.943 29.460 0.082 0.000 1.057 255 W HN 0.294 nan 8.180 nan 0.000 0.613 256 G N 1.372 110.303 108.800 0.218 0.000 2.198 256 G HA2 -0.152 3.811 3.960 0.005 0.000 0.260 256 G HA3 -0.152 3.811 3.960 0.005 0.000 0.260 256 G C -0.121 174.818 174.900 0.066 0.000 1.025 256 G CA 0.358 45.532 45.100 0.124 0.000 0.769 256 G HN 0.505 nan 8.290 nan 0.000 0.507 257 V N -4.085 115.837 119.914 0.014 0.000 3.074 257 V HA 0.901 5.024 4.120 0.005 0.000 0.314 257 V C -1.908 173.951 176.094 -0.392 0.000 1.117 257 V CA -2.057 60.065 62.300 -0.296 0.000 1.014 257 V CB 1.858 33.392 31.823 -0.480 0.000 1.057 257 V HN -0.046 nan 8.190 nan 0.000 0.438 258 P HA 0.264 nan 4.420 nan 0.000 0.269 258 P C -0.670 176.447 177.300 -0.305 0.000 1.601 258 P CA 0.811 63.614 63.100 -0.494 0.000 0.831 258 P CB -0.842 30.510 31.700 -0.580 0.000 1.688 259 H N 0.161 119.061 119.070 -0.283 0.000 2.996 259 H HA 0.617 5.175 4.556 0.005 0.000 0.368 259 H C -1.570 173.740 175.328 -0.032 0.000 1.185 259 H CA -0.647 55.305 56.048 -0.160 0.000 1.160 259 H CB 1.386 31.215 29.762 0.111 0.000 1.820 259 H HN 0.031 nan 8.280 nan 0.000 0.547 260 W N 3.994 124.767 121.300 -0.879 0.000 3.298 260 W HA 0.266 4.929 4.660 0.005 0.000 0.302 260 W C -1.211 174.892 176.519 -0.693 0.000 1.255 260 W CA -0.608 56.298 57.345 -0.732 0.000 1.196 260 W CB 0.586 29.808 29.460 -0.397 0.000 1.364 260 W HN 0.483 nan 8.180 nan 0.000 0.566 261 D N 1.130 121.406 120.400 -0.206 0.000 2.277 261 D HA 0.086 4.729 4.640 0.005 0.000 0.209 261 D C 0.237 176.733 176.300 0.328 0.000 0.970 261 D CA 1.381 55.351 54.000 -0.049 0.000 0.874 261 D CB 0.684 41.477 40.800 -0.012 0.000 0.982 261 D HN 0.237 nan 8.370 nan 0.000 0.504 262 F N -0.736 119.392 119.950 0.297 0.000 2.631 262 F HA 0.531 5.061 4.527 0.005 0.000 0.308 262 F C -0.551 175.287 175.800 0.064 0.000 1.097 262 F CA -1.381 56.805 58.000 0.310 0.000 0.952 262 F CB 1.299 40.363 39.000 0.108 0.000 1.307 262 F HN -0.524 nan 8.300 nan 0.000 0.450 263 K N 1.023 121.484 120.400 0.102 0.000 2.087 263 K HA 0.640 4.964 4.320 0.005 0.000 0.255 263 K C -0.381 176.362 176.600 0.238 0.000 0.988 263 K CA -0.531 55.627 56.287 -0.214 0.000 0.915 263 K CB 1.893 34.194 32.500 -0.330 0.000 1.043 263 K HN 0.937 nan 8.250 nan 0.000 0.457 264 T N -2.242 112.366 114.554 0.090 0.000 2.930 264 T HA 0.827 5.180 4.350 0.005 0.000 0.290 264 T C -0.868 174.014 174.700 0.304 0.000 1.052 264 T CA -1.008 61.267 62.100 0.292 0.000 1.017 264 T CB 1.924 70.884 68.868 0.153 0.000 1.137 264 T HN 0.610 nan 8.240 nan 0.000 0.511 265 A N 0.279 123.360 122.820 0.435 0.000 2.594 265 A HA 0.664 4.987 4.320 0.005 0.000 0.296 265 A C -0.038 177.837 177.584 0.485 0.000 1.061 265 A CA -0.783 51.518 52.037 0.440 0.000 0.689 265 A CB 1.216 20.500 19.000 0.472 0.000 1.280 265 A HN 0.853 nan 8.150 nan 0.000 0.406 266 E N 0.284 120.718 120.200 0.390 0.000 2.485 266 E HA 0.080 4.433 4.350 0.005 0.000 0.213 266 E C 0.074 176.864 176.600 0.317 0.000 0.923 266 E CA 0.571 57.117 56.400 0.242 0.000 1.054 266 E CB 0.336 30.049 29.700 0.021 0.000 1.077 266 E HN 0.777 nan 8.360 nan 0.000 0.509 267 Y N -0.036 120.544 120.300 0.466 0.000 2.479 267 Y HA 0.094 4.648 4.550 0.005 0.000 0.283 267 Y C 0.973 177.080 175.900 0.346 0.000 1.109 267 Y CA 0.647 58.963 58.100 0.359 0.000 1.239 267 Y CB 0.257 38.831 38.460 0.189 0.000 1.108 267 Y HN 0.069 nan 8.280 nan 0.000 0.548 276 P HA 0.316 nan 4.420 nan 0.000 0.271 276 P C 0.690 177.904 177.300 -0.144 0.000 1.218 276 P CA -0.302 62.619 63.100 -0.299 0.000 0.780 276 P CB 1.010 32.219 31.700 -0.818 0.000 0.901 277 G N 0.112 108.887 108.800 -0.041 0.000 2.939 277 G HA2 0.110 4.073 3.960 0.005 0.000 0.210 277 G HA3 0.110 4.073 3.960 0.005 0.000 0.210 277 G C -0.078 174.929 174.900 0.178 0.000 1.160 277 G CA -0.012 45.138 45.100 0.084 0.000 0.770 277 G HN 0.622 nan 8.290 nan 0.000 0.543 278 Y N -1.096 119.339 120.300 0.225 0.000 2.528 278 Y HA 0.802 5.355 4.550 0.005 0.000 0.335 278 Y C 0.015 176.160 175.900 0.409 0.000 1.093 278 Y CA -2.468 55.822 58.100 0.316 0.000 1.134 278 Y CB 1.169 39.899 38.460 0.451 0.000 1.253 278 Y HN -0.181 nan 8.280 nan 0.000 0.478 279 K N 3.785 124.532 120.400 0.579 0.000 2.249 279 K HA 0.320 4.643 4.320 0.005 0.000 0.280 279 K C -1.101 175.943 176.600 0.740 0.000 1.033 279 K CA -0.401 56.185 56.287 0.498 0.000 0.946 279 K CB 0.380 33.110 32.500 0.384 0.000 1.005 279 K HN 0.834 nan 8.250 nan 0.000 0.469 280 W N 1.845 123.357 121.300 0.354 0.000 3.039 280 W HA 0.601 5.264 4.660 0.005 0.000 0.354 280 W C -1.391 175.333 176.519 0.342 0.000 1.206 280 W CA -0.830 56.747 57.345 0.388 0.000 1.134 280 W CB 0.738 30.372 29.460 0.290 0.000 1.493 280 W HN 0.621 nan 8.180 nan 0.000 0.591 281 E N 1.079 121.586 120.200 0.513 0.000 2.291 281 E HA 0.366 4.719 4.350 0.005 0.000 0.276 281 E C -2.293 174.617 176.600 0.517 0.000 0.896 281 E CA -0.621 55.956 56.400 0.295 0.000 0.774 281 E CB 2.587 32.547 29.700 0.433 0.000 1.227 281 E HN 0.296 nan 8.360 nan 0.000 0.413 282 F N 3.239 123.314 119.950 0.207 0.000 2.408 282 F HA 0.468 4.999 4.527 0.006 0.000 0.344 282 F C -0.431 175.541 175.800 0.286 0.000 1.112 282 F CA -0.078 58.120 58.000 0.329 0.000 1.096 282 F CB 1.753 40.937 39.000 0.307 0.000 1.129 282 F HN 0.267 nan 8.300 nan 0.000 0.486 283 T N 7.001 121.365 114.554 -0.317 0.000 2.841 283 T HA 0.747 5.100 4.350 0.005 0.000 0.283 283 T C -1.042 173.395 174.700 -0.438 0.000 1.000 283 T CA -0.595 61.386 62.100 -0.199 0.000 0.977 283 T CB 0.674 69.703 68.868 0.268 0.000 0.979 283 T HN 0.965 nan 8.240 nan 0.000 0.446 284 R N 1.913 122.211 120.500 -0.336 0.000 2.690 284 R HA 0.700 5.043 4.340 0.005 0.000 0.269 284 R C -0.197 175.776 176.300 -0.546 0.000 1.037 284 R CA -1.195 54.675 56.100 -0.383 0.000 0.877 284 R CB 0.425 30.543 30.300 -0.303 0.000 1.255 284 R HN 0.735 nan 8.270 nan 0.000 0.467 285 G N 0.733 109.048 108.800 -0.808 0.000 2.572 285 G HA2 0.301 4.264 3.960 0.005 0.000 0.261 285 G HA3 0.301 4.264 3.960 0.005 0.000 0.261 285 G C 0.694 175.420 174.900 -0.289 0.000 1.197 285 G CA -0.977 43.745 45.100 -0.630 0.000 0.870 285 G HN 0.593 nan 8.290 nan 0.000 0.548 286 I N 0.755 121.203 120.570 -0.204 0.000 2.286 286 I HA -0.066 4.107 4.170 0.005 0.000 0.248 286 I C 2.105 178.158 176.117 -0.107 0.000 1.115 286 I CA 1.421 62.650 61.300 -0.119 0.000 1.392 286 I CB -0.231 37.717 38.000 -0.087 0.000 1.065 286 I HN 0.534 nan 8.210 nan 0.000 0.418 287 G N -0.631 108.088 108.800 -0.134 0.000 2.641 287 G HA2 0.287 4.250 3.960 0.005 0.000 0.239 287 G HA3 0.287 4.250 3.960 0.005 0.000 0.239 287 G C 0.348 175.175 174.900 -0.121 0.000 1.402 287 G CA -0.374 44.657 45.100 -0.116 0.000 1.046 287 G HN 0.046 nan 8.290 nan 0.000 0.565 288 L N -0.180 120.983 121.223 -0.100 0.000 2.102 288 L HA 0.277 4.620 4.340 0.005 0.000 0.202 288 L C 1.688 178.575 176.870 0.028 0.000 1.076 288 L CA 1.210 56.013 54.840 -0.061 0.000 0.761 288 L CB -0.630 41.359 42.059 -0.117 0.000 0.921 288 L HN 0.403 nan 8.230 nan 0.000 0.444 289 S N -1.467 114.216 115.700 -0.028 0.000 2.576 289 S HA 0.134 4.607 4.470 0.005 0.000 0.276 289 S C 0.923 175.566 174.600 0.071 0.000 1.339 289 S CA -0.346 57.950 58.200 0.161 0.000 1.039 289 S CB 0.260 63.457 63.200 -0.005 0.000 0.902 289 S HN 0.250 nan 8.310 nan 0.000 0.516 290 F N 2.570 122.517 119.950 -0.005 0.000 2.262 290 F HA 0.290 4.820 4.527 0.005 0.000 0.292 290 F C 1.899 177.596 175.800 -0.170 0.000 1.081 290 F CA 0.639 58.467 58.000 -0.287 0.000 1.355 290 F CB -0.843 37.686 39.000 -0.785 0.000 1.069 290 F HN 0.675 nan 8.300 nan 0.000 0.506 291 G N -1.343 107.515 108.800 0.097 0.000 2.539 291 G HA2 0.123 4.086 3.960 0.005 0.000 0.258 291 G HA3 0.123 4.086 3.960 0.005 0.000 0.258 291 G C -1.259 173.755 174.900 0.191 0.000 1.202 291 G CA -0.359 44.852 45.100 0.185 0.000 0.851 291 G HN 0.104 nan 8.290 nan 0.000 0.556 292 Y N 1.405 121.780 120.300 0.126 0.000 2.717 292 Y HA 0.138 4.691 4.550 0.005 0.000 0.330 292 Y C 0.075 175.995 175.900 0.035 0.000 1.217 292 Y CA -0.422 57.714 58.100 0.061 0.000 1.506 292 Y CB 0.588 39.102 38.460 0.089 0.000 1.268 292 Y HN 0.436 nan 8.280 nan 0.000 0.561 293 N N 5.844 124.221 118.700 -0.538 0.000 2.617 293 N HA 0.251 4.994 4.740 0.005 0.000 0.263 293 N C 0.626 175.680 175.510 -0.759 0.000 1.074 293 N CA -0.481 52.198 53.050 -0.619 0.000 0.841 293 N CB 0.442 38.699 38.487 -0.384 0.000 1.221 293 N HN 0.833 nan 8.380 nan 0.000 0.529 294 R N 2.026 121.983 120.500 -0.906 0.000 2.224 294 R HA -0.242 4.101 4.340 0.005 0.000 0.251 294 R C -0.171 175.956 176.300 -0.289 0.000 1.123 294 R CA 2.176 58.018 56.100 -0.430 0.000 0.944 294 R CB -0.361 29.856 30.300 -0.139 0.000 0.910 294 R HN 0.635 nan 8.270 nan 0.000 0.440 295 N N 1.257 119.723 118.700 -0.391 0.000 2.671 295 N HA 0.081 4.824 4.740 0.005 0.000 0.274 295 N C -0.750 174.537 175.510 -0.373 0.000 1.188 295 N CA 0.182 53.032 53.050 -0.334 0.000 1.065 295 N CB 0.621 38.832 38.487 -0.461 0.000 1.415 295 N HN 0.266 nan 8.380 nan 0.000 0.511 301 M N 2.705 122.408 119.600 0.172 0.000 2.249 301 M HA 0.316 4.799 4.480 0.005 0.000 0.351 301 M C -0.087 176.217 176.300 0.007 0.000 1.180 301 M CA -0.460 54.865 55.300 0.042 0.000 1.127 301 M CB 2.353 34.971 32.600 0.030 0.000 1.546 301 M HN 0.101 nan 8.290 nan 0.000 0.461 302 L N 2.827 124.036 121.223 -0.024 0.000 2.369 302 L HA 0.113 4.456 4.340 0.005 0.000 0.279 302 L C 0.898 177.727 176.870 -0.069 0.000 1.108 302 L CA -0.299 54.513 54.840 -0.047 0.000 0.852 302 L CB 0.776 42.804 42.059 -0.052 0.000 1.169 302 L HN 0.890 nan 8.230 nan 0.000 0.452 303 S N 2.634 118.285 115.700 -0.082 0.000 2.572 303 S HA 0.001 4.474 4.470 0.005 0.000 0.262 303 S C 1.351 175.863 174.600 -0.147 0.000 1.375 303 S CA -0.791 57.348 58.200 -0.102 0.000 0.996 303 S CB 0.912 64.044 63.200 -0.112 0.000 0.892 303 S HN 0.357 nan 8.310 nan 0.000 0.562 304 V N 1.219 121.048 119.914 -0.143 0.000 2.332 304 V HA -0.186 3.937 4.120 0.005 0.000 0.248 304 V C 2.763 178.676 176.094 -0.302 0.000 1.055 304 V CA 2.362 64.557 62.300 -0.175 0.000 1.038 304 V CB -1.386 30.365 31.823 -0.120 0.000 0.651 304 V HN 1.026 nan 8.190 nan 0.000 0.450 305 E N 0.048 120.042 120.200 -0.343 0.000 2.058 305 E HA -0.302 4.051 4.350 0.005 0.000 0.194 305 E C 2.284 178.382 176.600 -0.838 0.000 0.997 305 E CA 1.771 57.814 56.400 -0.595 0.000 0.801 305 E CB -0.132 29.274 29.700 -0.490 0.000 0.746 305 E HN 0.692 nan 8.360 nan 0.000 0.450 306 Q N -0.105 119.385 119.800 -0.516 0.000 2.224 306 Q HA -0.099 4.244 4.340 0.005 0.000 0.203 306 Q C 2.292 178.128 176.000 -0.272 0.000 0.970 306 Q CA 0.881 56.464 55.803 -0.366 0.000 0.865 306 Q CB 0.055 28.687 28.738 -0.177 0.000 0.922 306 Q HN 0.387 nan 8.270 nan 0.000 0.445 307 L N -0.532 120.520 121.223 -0.285 0.000 2.240 307 L HA -0.097 4.246 4.340 0.005 0.000 0.211 307 L C 2.127 178.792 176.870 -0.342 0.000 1.106 307 L CA 0.367 55.065 54.840 -0.237 0.000 0.793 307 L CB -0.110 41.824 42.059 -0.209 0.000 0.927 307 L HN 0.081 nan 8.230 nan 0.000 0.446 308 V N -1.086 118.521 119.914 -0.512 0.000 2.453 308 V HA -0.260 3.863 4.120 0.005 0.000 0.247 308 V C 2.239 178.094 176.094 -0.398 0.000 1.048 308 V CA 1.437 63.298 62.300 -0.730 0.000 1.049 308 V CB -0.551 30.589 31.823 -1.139 0.000 0.672 308 V HN 0.326 nan 8.190 nan 0.000 0.457 309 Y N 0.511 120.590 120.300 -0.369 0.000 2.439 309 Y HA -0.077 4.476 4.550 0.005 0.000 0.292 309 Y C 2.712 178.498 175.900 -0.190 0.000 1.130 309 Y CA 0.864 58.812 58.100 -0.254 0.000 1.254 309 Y CB -1.575 36.771 38.460 -0.190 0.000 1.000 309 Y HN 0.248 nan 8.280 nan 0.000 0.554 310 T N 0.743 115.286 114.554 -0.018 0.000 2.851 310 T HA -0.085 4.268 4.350 0.005 0.000 0.262 310 T C 2.193 176.899 174.700 0.010 0.000 1.043 310 T CA 0.618 62.722 62.100 0.007 0.000 1.140 310 T CB -0.480 68.427 68.868 0.065 0.000 0.872 310 T HN 0.230 nan 8.240 nan 0.000 0.446 311 L N 1.286 122.455 121.223 -0.089 0.000 1.970 311 L HA -0.132 4.211 4.340 0.005 0.000 0.212 311 L C 2.493 179.309 176.870 -0.089 0.000 1.071 311 L CA 1.650 56.415 54.840 -0.125 0.000 0.751 311 L CB -0.540 41.349 42.059 -0.283 0.000 0.889 311 L HN 0.117 nan 8.230 nan 0.000 0.432 312 V N 0.444 120.292 119.914 -0.109 0.000 2.255 312 V HA -0.368 3.755 4.120 0.005 0.000 0.247 312 V C 2.278 178.351 176.094 -0.036 0.000 1.051 312 V CA 2.366 64.627 62.300 -0.065 0.000 1.018 312 V CB -0.709 31.071 31.823 -0.072 0.000 0.641 312 V HN 0.612 nan 8.190 nan 0.000 0.445 313 D N -0.426 119.962 120.400 -0.019 0.000 2.117 313 D HA -0.155 4.488 4.640 0.005 0.000 0.197 313 D C 2.005 178.394 176.300 0.149 0.000 0.987 313 D CA 1.430 55.450 54.000 0.033 0.000 0.829 313 D CB -0.071 40.730 40.800 0.000 0.000 0.961 313 D HN 0.187 nan 8.370 nan 0.000 0.460 314 V N -0.222 119.787 119.914 0.157 0.000 2.295 314 V HA -0.214 3.909 4.120 0.005 0.000 0.246 314 V C 2.545 178.599 176.094 -0.066 0.000 1.049 314 V CA 1.429 63.778 62.300 0.082 0.000 1.024 314 V CB -0.310 31.518 31.823 0.008 0.000 0.648 314 V HN 0.194 nan 8.190 nan 0.000 0.447 315 V N 0.802 120.674 119.914 -0.070 0.000 2.515 315 V HA -0.189 3.934 4.120 0.005 0.000 0.250 315 V C 2.640 178.728 176.094 -0.010 0.000 1.058 315 V CA 2.037 64.284 62.300 -0.088 0.000 1.064 315 V CB -0.671 31.101 31.823 -0.086 0.000 0.675 315 V HN 0.773 nan 8.190 nan 0.000 0.461 316 S N 0.148 115.868 115.700 0.034 0.000 2.447 316 S HA -0.146 4.327 4.470 0.005 0.000 0.233 316 S C 1.582 176.267 174.600 0.141 0.000 1.006 316 S CA 0.989 59.240 58.200 0.085 0.000 0.957 316 S CB -0.345 62.889 63.200 0.056 0.000 0.773 316 S HN 0.653 nan 8.310 nan 0.000 0.507 317 K N 0.681 121.186 120.400 0.176 0.000 2.437 317 K HA 0.383 4.707 4.320 0.005 0.000 0.205 317 K C 0.992 177.812 176.600 0.367 0.000 1.026 317 K CA 0.289 56.742 56.287 0.277 0.000 1.153 317 K CB 0.217 32.943 32.500 0.376 0.000 0.863 317 K HN 0.484 nan 8.250 nan 0.000 0.502 318 G N 0.563 109.457 108.800 0.158 0.000 2.157 318 G HA2 -0.232 3.731 3.960 0.005 0.000 0.248 318 G HA3 -0.232 3.731 3.960 0.005 0.000 0.248 318 G C 0.342 175.069 174.900 -0.287 0.000 0.979 318 G CA -0.205 44.937 45.100 0.071 0.000 0.650 318 G HN 0.504 nan 8.290 nan 0.000 0.529 319 G N -0.694 107.692 108.800 -0.690 0.000 2.491 319 G HA2 0.589 4.552 3.960 0.005 0.000 0.327 319 G HA3 0.589 4.552 3.960 0.005 0.000 0.327 319 G C -0.474 174.030 174.900 -0.659 0.000 1.189 319 G CA -0.553 43.732 45.100 -1.359 0.000 0.956 319 G HN 0.240 nan 8.290 nan 0.000 0.491 320 N N -1.086 117.284 118.700 -0.550 0.000 2.430 320 N HA 0.476 5.219 4.740 0.005 0.000 0.298 320 N C -0.975 174.461 175.510 -0.123 0.000 1.130 320 N CA -0.629 52.251 53.050 -0.284 0.000 0.894 320 N CB 2.157 40.445 38.487 -0.333 0.000 1.209 320 N HN 0.358 nan 8.380 nan 0.000 0.503 321 L N 1.399 122.637 121.223 0.024 0.000 2.272 321 L HA 0.484 4.827 4.340 0.005 0.000 0.289 321 L C -1.016 175.930 176.870 0.127 0.000 1.032 321 L CA -0.217 54.710 54.840 0.145 0.000 0.810 321 L CB 0.527 42.691 42.059 0.175 0.000 1.205 321 L HN 0.418 nan 8.230 nan 0.000 0.422 322 L N 6.350 127.606 121.223 0.054 0.000 2.283 322 L HA 0.404 4.747 4.340 0.005 0.000 0.281 322 L C -1.074 175.772 176.870 -0.040 0.000 1.033 322 L CA -0.732 54.051 54.840 -0.095 0.000 0.848 322 L CB 1.347 43.300 42.059 -0.178 0.000 1.226 322 L HN 0.620 nan 8.230 nan 0.000 0.429 323 L N 4.986 126.204 121.223 -0.008 0.000 2.289 323 L HA 0.383 4.726 4.340 0.005 0.000 0.285 323 L C -0.174 176.681 176.870 -0.026 0.000 1.049 323 L CA 0.014 54.867 54.840 0.021 0.000 0.804 323 L CB 1.556 43.720 42.059 0.175 0.000 1.195 323 L HN 0.548 nan 8.230 nan 0.000 0.428 324 N N 3.198 121.849 118.700 -0.082 0.000 2.438 324 N HA 0.502 5.245 4.740 0.005 0.000 0.282 324 N C -1.447 173.971 175.510 -0.152 0.000 1.037 324 N CA -0.518 52.477 53.050 -0.092 0.000 0.942 324 N CB 1.291 39.602 38.487 -0.292 0.000 1.136 324 N HN 0.409 nan 8.380 nan 0.000 0.481 325 V N 2.124 121.964 119.914 -0.123 0.000 2.435 325 V HA 0.634 4.757 4.120 0.005 0.000 0.290 325 V C 0.605 176.643 176.094 -0.093 0.000 1.030 325 V CA -0.710 61.508 62.300 -0.137 0.000 0.881 325 V CB 1.489 33.193 31.823 -0.197 0.000 0.983 325 V HN 0.850 nan 8.190 nan 0.000 0.445 326 G N 5.933 114.702 108.800 -0.052 0.000 2.788 326 G HA2 0.622 4.585 3.960 0.005 0.000 0.327 326 G HA3 0.622 4.585 3.960 0.005 0.000 0.327 326 G C -2.919 171.991 174.900 0.017 0.000 1.249 326 G CA -1.315 43.821 45.100 0.060 0.000 1.063 326 G HN 0.502 nan 8.290 nan 0.000 0.497 327 P HA 0.215 nan 4.420 nan 0.000 0.274 327 P C 0.204 177.505 177.300 0.000 0.000 1.246 327 P CA -0.330 62.663 63.100 -0.179 0.000 0.795 327 P CB 1.171 32.581 31.700 -0.484 0.000 1.006 328 K N 0.003 120.345 120.400 -0.097 0.000 2.102 328 K HA 0.321 4.644 4.320 0.005 0.000 0.244 328 K C 1.890 178.709 176.600 0.366 0.000 1.021 328 K CA -0.101 56.162 56.287 -0.039 0.000 0.913 328 K CB -0.109 32.256 32.500 -0.225 0.000 1.062 328 K HN 0.498 nan 8.250 nan 0.000 0.485 329 G N 1.055 110.054 108.800 0.332 0.000 2.450 329 G HA2 -0.264 3.699 3.960 0.005 0.000 0.220 329 G HA3 -0.264 3.699 3.960 0.005 0.000 0.220 329 G C 0.847 176.053 174.900 0.509 0.000 1.130 329 G CA 1.224 46.592 45.100 0.445 0.000 0.760 329 G HN 0.832 nan 8.290 nan 0.000 0.557 330 D N -0.679 119.920 120.400 0.333 0.000 2.363 330 D HA 0.218 4.861 4.640 0.005 0.000 0.226 330 D C 1.693 178.184 176.300 0.319 0.000 1.020 330 D CA 0.768 54.924 54.000 0.260 0.000 0.892 330 D CB -0.531 40.370 40.800 0.168 0.000 0.900 330 D HN 0.544 nan 8.370 nan 0.000 0.531 331 G N -0.163 108.906 108.800 0.448 0.000 2.159 331 G HA2 -0.224 3.739 3.960 0.005 0.000 0.227 331 G HA3 -0.224 3.739 3.960 0.005 0.000 0.227 331 G C 0.329 175.499 174.900 0.450 0.000 0.986 331 G CA 0.251 45.608 45.100 0.427 0.000 0.651 331 G HN 0.743 nan 8.290 nan 0.000 0.523 332 T N -0.345 114.377 114.554 0.281 0.000 2.799 332 T HA 0.701 5.054 4.350 0.005 0.000 0.286 332 T C 0.456 175.189 174.700 0.055 0.000 0.973 332 T CA -0.730 61.491 62.100 0.202 0.000 1.035 332 T CB 2.088 71.010 68.868 0.089 0.000 0.932 332 T HN 0.404 nan 8.240 nan 0.000 0.469 333 I N 4.747 125.309 120.570 -0.014 0.000 2.436 333 I HA 0.227 4.400 4.170 0.005 0.000 0.289 333 I C -1.765 174.280 176.117 -0.121 0.000 1.083 333 I CA -2.063 59.130 61.300 -0.178 0.000 1.372 333 I CB 0.282 38.107 38.000 -0.292 0.000 1.408 333 I HN 0.455 nan 8.210 nan 0.000 0.516 334 P HA -0.042 nan 4.420 nan 0.000 0.270 334 P C 0.086 177.357 177.300 -0.048 0.000 1.216 334 P CA -0.047 62.990 63.100 -0.104 0.000 0.788 334 P CB 0.550 32.198 31.700 -0.087 0.000 0.883 335 D N 0.260 120.649 120.400 -0.020 0.000 2.084 335 D HA -0.120 4.523 4.640 0.005 0.000 0.194 335 D C 1.806 178.102 176.300 -0.006 0.000 0.990 335 D CA 1.321 55.317 54.000 -0.007 0.000 0.826 335 D CB -0.639 40.165 40.800 0.006 0.000 0.971 335 D HN 0.149 nan 8.370 nan 0.000 0.453 336 L N 0.661 121.885 121.223 0.002 0.000 2.191 336 L HA -0.101 4.242 4.340 0.005 0.000 0.212 336 L C 1.316 178.179 176.870 -0.012 0.000 1.103 336 L CA 1.310 56.151 54.840 0.000 0.000 0.769 336 L CB -0.381 41.683 42.059 0.007 0.000 0.908 336 L HN 0.022 nan 8.230 nan 0.000 0.438 340 R N 0.847 121.344 120.500 -0.005 0.000 2.115 340 R HA 0.226 4.569 4.340 0.005 0.000 0.230 340 R C 2.028 178.331 176.300 0.005 0.000 1.111 340 R CA 1.630 57.721 56.100 -0.015 0.000 0.976 340 R CB -0.153 30.130 30.300 -0.029 0.000 0.870 340 R HN 0.249 nan 8.270 nan 0.000 0.445 341 L N -0.173 121.071 121.223 0.034 0.000 2.131 341 L HA -0.093 4.250 4.340 0.005 0.000 0.206 341 L C 1.942 178.872 176.870 0.101 0.000 1.087 341 L CA 0.915 55.808 54.840 0.088 0.000 0.767 341 L CB -0.143 41.983 42.059 0.112 0.000 0.917 341 L HN 0.185 nan 8.230 nan 0.000 0.441 342 L N -0.878 120.386 121.223 0.069 0.000 2.156 342 L HA -0.043 4.300 4.340 0.005 0.000 0.208 342 L C 2.588 179.502 176.870 0.072 0.000 1.095 342 L CA 1.051 55.933 54.840 0.071 0.000 0.770 342 L CB -0.927 41.159 42.059 0.045 0.000 0.914 342 L HN 0.274 nan 8.230 nan 0.000 0.439 343 G N -0.123 108.708 108.800 0.051 0.000 2.422 343 G HA2 -0.209 3.754 3.960 0.005 0.000 0.218 343 G HA3 -0.209 3.754 3.960 0.005 0.000 0.218 343 G C 1.646 176.587 174.900 0.069 0.000 1.140 343 G CA 0.339 45.468 45.100 0.050 0.000 0.775 343 G HN 0.219 nan 8.290 nan 0.000 0.545 344 L N 0.417 121.666 121.223 0.043 0.000 2.072 344 L HA 0.075 4.418 4.340 0.005 0.000 0.205 344 L C 2.968 179.926 176.870 0.146 0.000 1.079 344 L CA 1.232 56.085 54.840 0.022 0.000 0.752 344 L CB -0.370 41.642 42.059 -0.078 0.000 0.906 344 L HN 0.319 nan 8.230 nan 0.000 0.436 345 G N -1.388 107.510 108.800 0.164 0.000 2.448 345 G HA2 -0.205 3.758 3.960 0.005 0.000 0.218 345 G HA3 -0.205 3.758 3.960 0.005 0.000 0.218 345 G C 1.439 176.447 174.900 0.179 0.000 1.135 345 G CA 0.111 45.334 45.100 0.203 0.000 0.784 345 G HN 0.232 nan 8.290 nan 0.000 0.543 346 E N -0.143 120.153 120.200 0.159 0.000 2.072 346 E HA -0.093 4.260 4.350 0.005 0.000 0.190 346 E C 1.976 178.666 176.600 0.150 0.000 0.982 346 E CA 0.422 56.897 56.400 0.124 0.000 0.803 346 E CB -0.296 29.467 29.700 0.104 0.000 0.755 346 E HN 0.654 nan 8.360 nan 0.000 0.453 347 W N 1.070 122.395 121.300 0.043 0.000 2.392 347 W HA -0.114 4.549 4.660 0.005 0.000 0.279 347 W C 1.792 178.371 176.519 0.100 0.000 1.225 347 W CA 1.023 58.427 57.345 0.097 0.000 1.233 347 W CB -0.104 29.411 29.460 0.092 0.000 1.122 347 W HN 0.003 nan 8.180 nan 0.000 0.561 348 L N -0.077 121.290 121.223 0.240 0.000 2.270 348 L HA 0.006 4.349 4.340 0.005 0.000 0.210 348 L C 2.705 179.603 176.870 0.046 0.000 1.104 348 L CA 0.805 55.712 54.840 0.110 0.000 0.804 348 L CB -0.638 41.573 42.059 0.253 0.000 0.937 348 L HN -0.145 nan 8.230 nan 0.000 0.450 349 R N 0.205 120.730 120.500 0.041 0.000 2.115 349 R HA -0.155 4.188 4.340 0.005 0.000 0.230 349 R C 2.073 178.306 176.300 -0.112 0.000 1.111 349 R CA 1.309 57.412 56.100 0.006 0.000 0.976 349 R CB 0.148 30.453 30.300 0.008 0.000 0.870 349 R HN 0.275 nan 8.270 nan 0.000 0.445 350 K N -1.184 119.053 120.400 -0.272 0.000 2.044 350 K HA -0.069 4.254 4.320 0.005 0.000 0.204 350 K C 0.716 176.976 176.600 -0.568 0.000 1.045 350 K CA 1.084 57.060 56.287 -0.518 0.000 0.951 350 K CB 0.168 32.181 32.500 -0.810 0.000 0.738 350 K HN 0.144 nan 8.250 nan 0.000 0.443 351 Y N -0.089 119.940 120.300 -0.451 0.000 2.708 351 Y HA 0.253 4.806 4.550 0.005 0.000 0.287 351 Y C 1.568 177.136 175.900 -0.553 0.000 1.145 351 Y CA -0.582 57.173 58.100 -0.575 0.000 1.249 351 Y CB 0.190 37.925 38.460 -1.208 0.000 1.152 351 Y HN 0.100 nan 8.280 nan 0.000 0.532 352 G N -0.205 108.491 108.800 -0.172 0.000 2.422 352 G HA2 -0.205 3.758 3.960 0.005 0.000 0.218 352 G HA3 -0.205 3.758 3.960 0.005 0.000 0.218 352 G C 1.448 176.319 174.900 -0.049 0.000 1.140 352 G CA 0.801 45.862 45.100 -0.065 0.000 0.775 352 G HN 0.275 nan 8.290 nan 0.000 0.545 353 D N 0.694 121.081 120.400 -0.021 0.000 2.310 353 D HA 0.024 4.667 4.640 0.005 0.000 0.212 353 D C 2.435 178.380 176.300 -0.591 0.000 0.965 353 D CA 0.823 54.788 54.000 -0.058 0.000 0.879 353 D CB 0.121 41.056 40.800 0.226 0.000 0.921 353 D HN 0.335 nan 8.370 nan 0.000 0.510 354 A N -0.105 122.099 122.820 -1.027 0.000 2.307 354 A HA 0.106 4.429 4.320 0.005 0.000 0.218 354 A C 1.541 178.679 177.584 -0.743 0.000 1.228 354 A CA 0.122 51.203 52.037 -1.594 0.000 0.857 354 A CB 0.205 18.278 19.000 -1.545 0.000 0.897 354 A HN 0.076 nan 8.150 nan 0.000 0.495 355 I N -2.548 117.729 120.570 -0.489 0.000 3.664 355 I HA 0.164 4.337 4.170 0.005 0.000 0.251 355 I C 0.021 175.994 176.117 -0.239 0.000 1.134 355 I CA -0.015 61.070 61.300 -0.357 0.000 1.520 355 I CB -1.353 36.377 38.000 -0.451 0.000 1.638 355 I HN 0.193 nan 8.210 nan 0.000 0.431 356 Y N 2.485 122.753 120.300 -0.054 0.000 2.712 356 Y HA 0.333 4.886 4.550 0.005 0.000 0.333 356 Y C 1.684 177.583 175.900 -0.003 0.000 1.225 356 Y CA 0.980 59.079 58.100 -0.002 0.000 1.499 356 Y CB -0.443 38.033 38.460 0.026 0.000 1.288 356 Y HN 0.523 nan 8.280 nan 0.000 0.575 357 G N 1.382 110.294 108.800 0.186 0.000 2.168 357 G HA2 -0.291 3.672 3.960 0.005 0.000 0.257 357 G HA3 -0.291 3.672 3.960 0.005 0.000 0.257 357 G C 0.152 175.112 174.900 0.100 0.000 0.997 357 G CA 0.407 45.584 45.100 0.128 0.000 0.708 357 G HN 0.986 nan 8.290 nan 0.000 0.520 358 T N -1.692 112.906 114.554 0.074 0.000 2.928 358 T HA 0.760 5.113 4.350 0.005 0.000 0.284 358 T C 0.389 175.135 174.700 0.076 0.000 1.008 358 T CA 0.243 62.396 62.100 0.087 0.000 1.057 358 T CB 2.186 71.092 68.868 0.064 0.000 1.018 358 T HN 0.457 nan 8.240 nan 0.000 0.493 359 S N 0.803 116.565 115.700 0.103 0.000 2.745 359 S HA 0.671 5.144 4.470 0.005 0.000 0.292 359 S C 0.702 175.381 174.600 0.132 0.000 1.133 359 S CA -0.799 57.460 58.200 0.098 0.000 0.998 359 S CB 1.214 64.472 63.200 0.098 0.000 1.087 359 S HN 1.042 nan 8.310 nan 0.000 0.551 360 V N -0.649 119.345 119.914 0.133 0.000 3.185 360 V HA 0.426 4.549 4.120 0.005 0.000 0.305 360 V C 0.045 176.294 176.094 0.258 0.000 1.090 360 V CA -0.555 61.854 62.300 0.182 0.000 1.107 360 V CB 0.149 32.063 31.823 0.152 0.000 1.061 360 V HN 0.865 nan 8.190 nan 0.000 0.480 361 W N 0.524 121.863 121.300 0.064 0.000 2.154 361 W HA 0.435 5.098 4.660 0.005 0.000 0.486 361 W C 1.749 178.265 176.519 -0.005 0.000 1.940 361 W CA -0.475 56.878 57.345 0.013 0.000 2.166 361 W CB 0.839 30.290 29.460 -0.015 0.000 1.738 361 W HN 0.780 nan 8.180 nan 0.000 0.741 362 E N 0.380 120.229 120.200 -0.585 0.000 2.204 362 E HA -0.129 4.224 4.350 0.005 0.000 0.195 362 E C 0.286 176.718 176.600 -0.281 0.000 0.990 362 E CA 1.096 57.162 56.400 -0.556 0.000 0.821 362 E CB 0.154 29.295 29.700 -0.931 0.000 0.750 362 E HN 0.285 nan 8.360 nan 0.000 0.477 363 R N -1.058 119.378 120.500 -0.108 0.000 2.710 363 R HA 0.259 4.602 4.340 0.005 0.000 0.270 363 R C 1.023 177.572 176.300 0.415 0.000 1.021 363 R CA -0.217 55.960 56.100 0.128 0.000 0.889 363 R CB 0.373 30.722 30.300 0.083 0.000 1.243 363 R HN 0.030 nan 8.270 nan 0.000 0.464 364 C N -1.540 117.953 119.300 0.322 0.000 2.512 364 C HA 0.455 4.918 4.460 0.005 0.000 0.276 364 C C 0.598 175.761 174.990 0.288 0.000 1.368 364 C CA -0.032 59.176 59.018 0.317 0.000 1.755 364 C CB -0.816 27.030 27.740 0.176 0.000 2.008 364 C HN 0.587 nan 8.230 nan 0.000 0.511 365 C N 0.751 120.220 119.300 0.282 0.000 3.080 365 C HA 0.946 5.409 4.460 0.005 0.000 0.307 365 C C 0.171 175.232 174.990 0.119 0.000 1.311 365 C CA 0.388 59.443 59.018 0.061 0.000 1.533 365 C CB 1.059 28.813 27.740 0.022 0.000 1.970 365 C HN 0.965 nan 8.230 nan 0.000 0.467 366 A N 1.287 124.066 122.820 -0.068 0.000 2.544 366 A HA 0.840 5.163 4.320 0.005 0.000 0.291 366 A C -1.632 175.875 177.584 -0.128 0.000 1.055 366 A CA -0.646 51.373 52.037 -0.029 0.000 0.651 366 A CB 1.108 20.153 19.000 0.074 0.000 1.296 366 A HN 0.994 nan 8.150 nan 0.000 0.431 367 K N -0.797 119.557 120.400 -0.076 0.000 2.372 367 K HA 0.868 5.191 4.320 0.005 0.000 0.251 367 K C -0.234 176.340 176.600 -0.042 0.000 1.055 367 K CA -0.032 56.204 56.287 -0.085 0.000 0.879 367 K CB 1.715 34.185 32.500 -0.049 0.000 1.384 367 K HN 1.063 nan 8.250 nan 0.000 0.465 368 T N -2.674 111.876 114.554 -0.006 0.000 2.937 368 T HA 0.258 4.611 4.350 0.005 0.000 0.283 368 T C 0.825 175.547 174.700 0.037 0.000 1.012 368 T CA -0.690 61.439 62.100 0.049 0.000 0.997 368 T CB 1.424 70.362 68.868 0.117 0.000 1.136 368 T HN 0.653 nan 8.240 nan 0.000 0.551 369 E N 0.121 120.348 120.200 0.046 0.000 2.153 369 E HA -0.142 4.211 4.350 0.005 0.000 0.194 369 E C 1.362 177.979 176.600 0.029 0.000 0.988 369 E CA 1.128 57.548 56.400 0.034 0.000 0.811 369 E CB -0.118 29.604 29.700 0.036 0.000 0.746 369 E HN 0.610 nan 8.360 nan 0.000 0.466 370 D N -0.567 119.855 120.400 0.036 0.000 2.182 370 D HA -0.103 4.541 4.640 0.005 0.000 0.201 370 D C 1.333 177.645 176.300 0.020 0.000 0.986 370 D CA 1.554 55.572 54.000 0.030 0.000 0.847 370 D CB -0.018 40.805 40.800 0.039 0.000 0.942 370 D HN 0.384 nan 8.370 nan 0.000 0.467 371 G N -0.968 107.842 108.800 0.017 0.000 2.154 371 G HA2 -0.210 3.753 3.960 0.005 0.000 0.186 371 G HA3 -0.210 3.753 3.960 0.005 0.000 0.186 371 G C 0.235 175.128 174.900 -0.011 0.000 1.000 371 G CA 0.148 45.248 45.100 0.000 0.000 0.664 371 G HN 0.261 nan 8.290 nan 0.000 0.513 372 T N 2.369 116.927 114.554 0.006 0.000 2.814 372 T HA 0.453 4.806 4.350 0.005 0.000 0.297 372 T C 0.412 175.065 174.700 -0.078 0.000 0.956 372 T CA -0.149 61.947 62.100 -0.006 0.000 1.123 372 T CB 1.552 70.480 68.868 0.099 0.000 0.902 372 T HN 0.273 nan 8.240 nan 0.000 0.528 373 E N 2.274 122.383 120.200 -0.151 0.000 2.371 373 E HA 0.424 4.777 4.350 0.005 0.000 0.257 373 E C -0.106 176.282 176.600 -0.352 0.000 1.134 373 E CA -0.147 56.119 56.400 -0.223 0.000 0.919 373 E CB 1.195 30.762 29.700 -0.222 0.000 1.025 373 E HN 0.510 nan 8.360 nan 0.000 0.438 374 I N 1.396 121.705 120.570 -0.435 0.000 2.722 374 I HA 0.299 4.472 4.170 0.005 0.000 0.295 374 I C -0.470 175.243 176.117 -0.673 0.000 1.161 374 I CA -0.777 60.119 61.300 -0.672 0.000 1.032 374 I CB 1.862 39.343 38.000 -0.865 0.000 1.244 374 I HN 0.083 nan 8.210 nan 0.000 0.421 375 R N 4.502 124.584 120.500 -0.695 0.000 2.686 375 R HA 0.614 4.957 4.340 0.005 0.000 0.283 375 R C -1.621 174.315 176.300 -0.607 0.000 0.978 375 R CA -0.809 54.955 56.100 -0.560 0.000 0.897 375 R CB 2.085 32.222 30.300 -0.271 0.000 1.192 375 R HN 0.304 nan 8.270 nan 0.000 0.457 376 F N 0.235 120.148 119.950 -0.062 0.000 2.480 376 F HA 0.544 5.074 4.527 0.005 0.000 0.329 376 F C 1.093 176.889 175.800 -0.007 0.000 1.091 376 F CA -0.454 57.488 58.000 -0.098 0.000 0.972 376 F CB 1.999 40.920 39.000 -0.131 0.000 1.150 376 F HN 0.484 nan 8.300 nan 0.000 0.467 377 T N -0.319 114.348 114.554 0.189 0.000 2.831 377 T HA 0.746 5.100 4.350 0.005 0.000 0.287 377 T C -1.101 173.733 174.700 0.222 0.000 1.070 377 T CA -1.112 61.107 62.100 0.198 0.000 1.010 377 T CB 2.469 71.411 68.868 0.123 0.000 1.264 377 T HN 0.763 nan 8.240 nan 0.000 0.532 378 R N 0.378 121.027 120.500 0.248 0.000 2.523 378 R HA 0.393 4.737 4.340 0.005 0.000 0.278 378 R C -1.929 174.500 176.300 0.216 0.000 1.150 378 R CA -0.589 55.622 56.100 0.186 0.000 0.987 378 R CB 1.541 31.958 30.300 0.195 0.000 1.232 378 R HN 0.770 nan 8.270 nan 0.000 0.424 379 K N 4.569 125.106 120.400 0.228 0.000 2.449 379 K HA 0.384 4.707 4.320 0.005 0.000 0.257 379 K C -0.263 176.400 176.600 0.106 0.000 0.989 379 K CA -0.290 56.117 56.287 0.200 0.000 0.916 379 K CB 0.637 33.324 32.500 0.311 0.000 1.136 379 K HN 0.895 nan 8.250 nan 0.000 0.439 380 C N 0.608 119.961 119.300 0.089 0.000 0.168 380 C HA -0.280 4.183 4.460 0.005 0.000 0.017 380 C C 1.711 176.730 174.990 0.047 0.000 0.171 380 C CA 0.485 59.541 59.018 0.062 0.000 0.499 380 C CB -1.645 26.126 27.740 0.052 0.000 3.212 380 C HN 1.033 nan 8.230 nan 0.000 1.118 381 N N 2.270 120.986 118.700 0.027 0.000 2.512 381 N HA -0.040 4.703 4.740 0.005 0.000 0.183 381 N C 0.303 175.783 175.510 -0.049 0.000 1.073 381 N CA 1.108 54.166 53.050 0.012 0.000 0.911 381 N CB -0.546 37.948 38.487 0.012 0.000 0.964 381 N HN 0.786 nan 8.380 nan 0.000 0.447 382 R N 0.678 121.120 120.500 -0.097 0.000 2.543 382 R HA 0.271 4.614 4.340 0.005 0.000 0.277 382 R C 0.122 176.183 176.300 -0.398 0.000 1.074 382 R CA -0.196 55.743 56.100 -0.268 0.000 1.076 382 R CB 0.855 30.968 30.300 -0.312 0.000 0.993 382 R HN 0.256 nan 8.270 nan 0.000 0.459 383 I N 1.797 122.022 120.570 -0.574 0.000 2.619 383 I HA 0.410 4.583 4.170 0.005 0.000 0.292 383 I C -1.598 174.108 176.117 -0.685 0.000 1.100 383 I CA -0.846 60.090 61.300 -0.607 0.000 1.043 383 I CB 1.661 39.246 38.000 -0.690 0.000 1.239 383 I HN 0.461 nan 8.210 nan 0.000 0.420 384 F N 5.722 125.555 119.950 -0.194 0.000 2.443 384 F HA 0.578 5.109 4.527 0.005 0.000 0.335 384 F C 0.191 175.911 175.800 -0.132 0.000 1.104 384 F CA -0.877 57.019 58.000 -0.174 0.000 1.013 384 F CB 1.942 40.799 39.000 -0.238 0.000 1.136 384 F HN 0.139 nan 8.300 nan 0.000 0.470 385 V N 5.068 125.011 119.914 0.047 0.000 2.334 385 V HA 0.412 4.535 4.120 0.005 0.000 0.281 385 V C -0.174 175.871 176.094 -0.082 0.000 1.016 385 V CA -0.633 61.625 62.300 -0.071 0.000 0.832 385 V CB 1.139 32.962 31.823 0.001 0.000 0.999 385 V HN 0.557 nan 8.190 nan 0.000 0.439 386 I N 5.257 125.687 120.570 -0.233 0.000 2.355 386 I HA 0.445 4.618 4.170 0.005 0.000 0.288 386 I C -0.671 175.319 176.117 -0.212 0.000 0.999 386 I CA -0.272 60.950 61.300 -0.130 0.000 1.163 386 I CB 1.279 39.203 38.000 -0.126 0.000 1.316 386 I HN 0.362 nan 8.210 nan 0.000 0.454 387 F N 6.029 125.870 119.950 -0.182 0.000 2.410 387 F HA 0.245 4.776 4.527 0.005 0.000 0.348 387 F C 0.261 175.904 175.800 -0.262 0.000 1.106 387 F CA -0.645 57.237 58.000 -0.198 0.000 1.163 387 F CB 0.812 39.740 39.000 -0.120 0.000 1.129 387 F HN 0.213 nan 8.300 nan 0.000 0.516 388 L N 4.092 125.134 121.223 -0.303 0.000 2.384 388 L HA 0.476 4.819 4.340 0.005 0.000 0.258 388 L C 0.571 177.133 176.870 -0.514 0.000 1.266 388 L CA -0.187 54.145 54.840 -0.846 0.000 1.162 388 L CB -1.357 39.997 42.059 -1.176 0.000 1.375 388 L HN 0.794 nan 8.230 nan 0.000 0.420 389 G N 1.808 110.569 108.800 -0.064 0.000 2.347 389 G HA2 0.103 4.066 3.960 0.005 0.000 0.477 389 G HA3 0.103 4.066 3.960 0.005 0.000 0.477 389 G C -1.425 173.528 174.900 0.088 0.000 1.349 389 G CA -1.022 44.141 45.100 0.104 0.000 1.000 389 G HN 0.106 nan 8.290 nan 0.000 0.605 390 I N 1.697 122.301 120.570 0.058 0.000 2.389 390 I HA 0.436 4.609 4.170 0.005 0.000 0.288 390 I C -1.950 174.148 176.117 -0.030 0.000 0.999 390 I CA -1.814 59.479 61.300 -0.012 0.000 1.129 390 I CB 2.000 40.009 38.000 0.015 0.000 1.288 390 I HN 0.292 nan 8.210 nan 0.000 0.444 391 P HA 0.093 nan 4.420 nan 0.000 0.266 391 P C 0.778 178.051 177.300 -0.045 0.000 1.195 391 P CA -0.007 63.056 63.100 -0.061 0.000 0.768 391 P CB 0.513 32.144 31.700 -0.114 0.000 0.838 392 T N 0.389 114.931 114.554 -0.020 0.000 2.788 392 T HA 0.003 4.356 4.350 0.005 0.000 0.268 392 T C 1.078 175.765 174.700 -0.022 0.000 1.044 392 T CA 1.605 63.696 62.100 -0.015 0.000 1.139 392 T CB -0.377 68.489 68.868 -0.004 0.000 0.867 392 T HN 0.638 nan 8.240 nan 0.000 0.454 393 G N -0.270 108.515 108.800 -0.024 0.000 2.491 393 G HA2 0.454 4.417 3.960 0.005 0.000 0.327 393 G HA3 0.454 4.417 3.960 0.005 0.000 0.327 393 G C 0.233 175.112 174.900 -0.034 0.000 1.189 393 G CA -0.474 44.613 45.100 -0.022 0.000 0.956 393 G HN 0.190 nan 8.290 nan 0.000 0.491 394 E N -0.386 119.799 120.200 -0.026 0.000 2.028 394 E HA -0.030 4.323 4.350 0.005 0.000 0.190 394 E C 1.049 177.639 176.600 -0.016 0.000 0.984 394 E CA 0.693 57.076 56.400 -0.029 0.000 0.800 394 E CB 0.082 29.770 29.700 -0.019 0.000 0.758 394 E HN 0.408 nan 8.360 nan 0.000 0.448 395 K N 1.554 121.954 120.400 -0.000 0.000 2.338 395 K HA 0.153 4.476 4.320 0.005 0.000 0.290 395 K C -1.012 175.603 176.600 0.025 0.000 1.069 395 K CA 0.045 56.343 56.287 0.017 0.000 0.941 395 K CB 0.116 32.628 32.500 0.021 0.000 1.023 395 K HN 0.005 nan 8.250 nan 0.000 0.477 396 I N 4.241 124.835 120.570 0.040 0.000 2.441 396 I HA 0.255 4.428 4.170 0.005 0.000 0.295 396 I C -0.706 175.475 176.117 0.108 0.000 0.994 396 I CA -1.283 60.060 61.300 0.071 0.000 1.144 396 I CB 2.061 40.099 38.000 0.064 0.000 1.314 396 I HN 0.201 nan 8.210 nan 0.000 0.445 397 V N 7.007 126.988 119.914 0.112 0.000 2.325 397 V HA 0.379 4.502 4.120 0.005 0.000 0.280 397 V C 0.032 176.191 176.094 0.109 0.000 1.016 397 V CA -0.422 61.939 62.300 0.102 0.000 0.818 397 V CB 1.205 33.071 31.823 0.072 0.000 1.019 397 V HN 0.490 nan 8.190 nan 0.000 0.434 398 I N 4.038 124.680 120.570 0.121 0.000 2.379 398 I HA 0.217 4.390 4.170 0.005 0.000 0.290 398 I C 0.808 176.975 176.117 0.084 0.000 1.063 398 I CA -0.035 61.324 61.300 0.098 0.000 1.351 398 I CB 0.575 38.641 38.000 0.111 0.000 1.410 398 I HN 0.594 nan 8.210 nan 0.000 0.505 399 E N 6.324 126.562 120.200 0.063 0.000 2.324 399 E HA -0.009 4.344 4.350 0.005 0.000 0.271 399 E C -0.437 176.205 176.600 0.070 0.000 1.028 399 E CA 0.034 56.468 56.400 0.057 0.000 0.890 399 E CB 0.396 30.119 29.700 0.039 0.000 1.004 399 E HN 0.495 nan 8.360 nan 0.000 0.431 400 D N 1.501 121.940 120.400 0.066 0.000 2.746 400 D HA -0.195 4.449 4.640 0.005 0.000 0.236 400 D C -1.031 175.323 176.300 0.090 0.000 1.129 400 D CA 0.762 54.801 54.000 0.066 0.000 0.691 400 D CB -0.902 39.930 40.800 0.054 0.000 1.077 400 D HN 0.161 nan 8.370 nan 0.000 0.432 401 L N 0.457 121.743 121.223 0.106 0.000 2.386 401 L HA 0.540 4.883 4.340 0.005 0.000 0.271 401 L C -0.697 176.238 176.870 0.109 0.000 0.993 401 L CA -0.408 54.508 54.840 0.126 0.000 0.819 401 L CB 1.835 43.998 42.059 0.174 0.000 1.294 401 L HN -0.007 nan 8.230 nan 0.000 0.414 402 N N 3.689 122.450 118.700 0.102 0.000 2.258 402 N HA 0.641 5.384 4.740 0.005 0.000 0.299 402 N C -1.796 173.785 175.510 0.118 0.000 1.047 402 N CA -0.681 52.430 53.050 0.102 0.000 0.814 402 N CB 2.042 40.572 38.487 0.071 0.000 1.413 402 N HN 0.420 nan 8.380 nan 0.000 0.478 403 L N 1.189 122.496 121.223 0.140 0.000 2.329 403 L HA 0.368 4.711 4.340 0.005 0.000 0.279 403 L C -0.053 176.913 176.870 0.160 0.000 1.014 403 L CA -0.265 54.658 54.840 0.139 0.000 0.814 403 L CB 1.876 43.999 42.059 0.107 0.000 1.257 403 L HN 0.410 nan 8.230 nan 0.000 0.424 404 S N 4.110 119.884 115.700 0.124 0.000 2.681 404 S HA 0.642 5.115 4.470 0.005 0.000 0.313 404 S C 0.474 175.155 174.600 0.134 0.000 1.137 404 S CA 0.258 58.522 58.200 0.108 0.000 1.045 404 S CB -0.816 62.426 63.200 0.071 0.000 1.208 404 S HN 1.134 nan 8.310 nan 0.000 0.523 405 A N 3.549 126.481 122.820 0.187 0.000 6.343 405 A HA 0.253 4.576 4.320 0.005 0.000 0.266 405 A C 1.150 178.914 177.584 0.299 0.000 2.062 405 A CA 0.497 52.662 52.037 0.214 0.000 0.719 405 A CB -1.816 17.250 19.000 0.111 0.000 1.093 405 A HN 2.489 nan 8.150 nan 0.000 0.380 406 G N -3.667 105.290 108.800 0.262 0.000 2.451 406 G HA2 0.541 4.504 3.960 0.005 0.000 0.208 406 G HA3 0.541 4.504 3.960 0.005 0.000 0.208 406 G C 0.332 175.394 174.900 0.270 0.000 1.248 406 G CA 0.717 45.932 45.100 0.193 0.000 0.989 406 G HN 3.247 nan 8.290 nan 0.000 0.559 407 T N -2.712 111.910 114.554 0.114 0.000 2.886 407 T HA 0.719 5.072 4.350 0.005 0.000 0.292 407 T C -0.837 173.818 174.700 -0.075 0.000 1.012 407 T CA -0.339 61.823 62.100 0.104 0.000 0.982 407 T CB 2.255 71.174 68.868 0.085 0.000 1.018 407 T HN 1.530 nan 8.240 nan 0.000 0.451 408 V N 3.095 122.946 119.914 -0.106 0.000 2.577 408 V HA 0.646 4.769 4.120 0.005 0.000 0.303 408 V C -0.342 175.737 176.094 -0.025 0.000 1.042 408 V CA -0.941 61.244 62.300 -0.193 0.000 0.872 408 V CB 1.764 33.294 31.823 -0.488 0.000 0.998 408 V HN 0.921 nan 8.190 nan 0.000 0.423 409 R N 1.990 122.497 120.500 0.011 0.000 2.807 409 R HA 0.503 4.846 4.340 0.005 0.000 0.276 409 R C -0.536 175.856 176.300 0.153 0.000 0.979 409 R CA -0.897 55.252 56.100 0.083 0.000 0.928 409 R CB 2.009 32.350 30.300 0.068 0.000 1.191 409 R HN 0.809 nan 8.270 nan 0.000 0.471 410 H N 3.295 122.410 119.070 0.076 0.000 3.086 410 H HA -0.030 4.529 4.556 0.005 0.000 0.265 410 H C 0.414 175.831 175.328 0.148 0.000 1.092 410 H CA 0.132 56.245 56.048 0.108 0.000 1.487 410 H CB 0.337 30.138 29.762 0.065 0.000 1.514 410 H HN 0.657 nan 8.280 nan 0.000 0.497 411 F N 5.169 125.033 119.950 -0.144 0.000 2.063 411 F HA -0.333 4.198 4.527 0.005 0.000 0.298 411 F C 1.869 177.606 175.800 -0.105 0.000 1.109 411 F CA 1.714 59.682 58.000 -0.054 0.000 1.212 411 F CB -0.117 38.912 39.000 0.049 0.000 0.973 411 F HN 0.532 nan 8.300 nan 0.000 0.480 412 L N 0.083 121.138 121.223 -0.280 0.000 2.046 412 L HA -0.180 4.163 4.340 0.005 0.000 0.208 412 L C 2.138 178.885 176.870 -0.206 0.000 1.077 412 L CA 2.576 57.241 54.840 -0.291 0.000 0.747 412 L CB -1.039 40.956 42.059 -0.107 0.000 0.896 412 L HN 0.244 nan 8.230 nan 0.000 0.432 413 T N -1.185 113.366 114.554 -0.004 0.000 3.037 413 T HA 0.267 4.620 4.350 0.005 0.000 0.251 413 T C 1.208 175.914 174.700 0.011 0.000 1.079 413 T CA 0.552 62.699 62.100 0.079 0.000 1.067 413 T CB 0.080 69.097 68.868 0.247 0.000 0.948 413 T HN 0.577 nan 8.240 nan 0.000 0.496 414 G N 2.114 110.906 108.800 -0.013 0.000 2.143 414 G HA2 -0.208 3.755 3.960 0.005 0.000 0.248 414 G HA3 -0.208 3.755 3.960 0.005 0.000 0.248 414 G C -0.183 174.741 174.900 0.040 0.000 0.991 414 G CA -0.257 44.834 45.100 -0.015 0.000 0.689 414 G HN 0.458 nan 8.290 nan 0.000 0.522 415 E N 0.349 120.603 120.200 0.091 0.000 2.229 415 E HA 0.278 4.632 4.350 0.005 0.000 0.283 415 E C 0.834 177.483 176.600 0.083 0.000 1.030 415 E CA -0.643 55.803 56.400 0.075 0.000 0.836 415 E CB 0.964 30.703 29.700 0.065 0.000 1.068 415 E HN 0.396 nan 8.360 nan 0.000 0.401 416 R N 3.001 123.540 120.500 0.064 0.000 2.623 416 R HA 0.192 4.535 4.340 0.005 0.000 0.271 416 R C -0.260 176.090 176.300 0.084 0.000 1.043 416 R CA 0.230 56.375 56.100 0.076 0.000 1.083 416 R CB 0.370 30.712 30.300 0.070 0.000 0.974 416 R HN 0.384 nan 8.270 nan 0.000 0.436 417 L N 1.238 122.529 121.223 0.114 0.000 2.309 417 L HA 0.421 4.764 4.340 0.005 0.000 0.261 417 L C -0.254 176.730 176.870 0.190 0.000 1.021 417 L CA -1.035 53.878 54.840 0.122 0.000 0.823 417 L CB 2.326 44.453 42.059 0.114 0.000 1.366 417 L HN 0.587 nan 8.230 nan 0.000 0.423 418 S N 1.262 117.055 115.700 0.156 0.000 2.565 418 S HA 0.681 5.154 4.470 0.005 0.000 0.274 418 S C -0.762 173.999 174.600 0.268 0.000 1.309 418 S CA -0.378 57.915 58.200 0.155 0.000 1.043 418 S CB 0.557 63.798 63.200 0.068 0.000 0.939 418 S HN 0.432 nan 8.310 nan 0.000 0.504 419 F N 0.215 120.184 119.950 0.030 0.000 2.665 419 F HA 0.786 5.316 4.527 0.005 0.000 0.308 419 F C -1.221 174.598 175.800 0.031 0.000 1.112 419 F CA -1.188 56.834 58.000 0.036 0.000 0.972 419 F CB 1.261 40.287 39.000 0.044 0.000 1.295 419 F HN 0.544 nan 8.300 nan 0.000 0.440 420 K N 1.620 122.018 120.400 -0.003 0.000 2.533 420 K HA 0.508 4.831 4.320 0.005 0.000 0.272 420 K C -1.813 174.830 176.600 0.071 0.000 0.985 420 K CA -1.186 55.052 56.287 -0.082 0.000 0.876 420 K CB 1.861 34.310 32.500 -0.084 0.000 1.452 420 K HN 0.593 nan 8.250 nan 0.000 0.439 421 N N 1.112 119.842 118.700 0.050 0.000 2.414 421 N HA 0.189 4.932 4.740 0.005 0.000 0.256 421 N C -1.020 174.518 175.510 0.046 0.000 1.029 421 N CA -0.462 52.632 53.050 0.074 0.000 0.948 421 N CB 1.771 40.301 38.487 0.072 0.000 1.102 421 N HN 0.260 nan 8.380 nan 0.000 0.496 422 V N 2.101 122.047 119.914 0.053 0.000 2.257 422 V HA 0.416 4.539 4.120 0.005 0.000 0.269 422 V C 1.099 177.216 176.094 0.039 0.000 1.040 422 V CA -0.250 62.073 62.300 0.039 0.000 0.813 422 V CB 0.100 31.946 31.823 0.038 0.000 1.065 422 V HN 1.016 nan 8.190 nan 0.000 0.457 423 G N 5.300 114.119 108.800 0.032 0.000 2.536 423 G HA2 -0.285 3.678 3.960 0.005 0.000 0.280 423 G HA3 -0.285 3.678 3.960 0.005 0.000 0.280 423 G C 0.807 175.728 174.900 0.035 0.000 1.152 423 G CA 0.567 45.684 45.100 0.029 0.000 0.970 423 G HN 0.564 nan 8.290 nan 0.000 0.549 424 K N 1.326 121.747 120.400 0.035 0.000 2.365 424 K HA 0.081 4.404 4.320 0.005 0.000 0.197 424 K C 0.744 177.376 176.600 0.053 0.000 1.042 424 K CA 0.487 56.797 56.287 0.039 0.000 0.987 424 K CB -0.064 32.455 32.500 0.031 0.000 0.779 424 K HN 0.386 nan 8.250 nan 0.000 0.484 425 N N 1.241 119.975 118.700 0.056 0.000 2.413 425 N HA 0.231 4.974 4.740 0.005 0.000 0.266 425 N C -0.769 174.792 175.510 0.086 0.000 1.238 425 N CA -0.466 52.626 53.050 0.070 0.000 0.972 425 N CB 0.735 39.259 38.487 0.062 0.000 1.210 425 N HN -0.060 nan 8.380 nan 0.000 0.547 426 L N -0.405 120.880 121.223 0.104 0.000 2.406 426 L HA 0.403 4.746 4.340 0.005 0.000 0.272 426 L C -0.626 176.324 176.870 0.134 0.000 0.980 426 L CA -0.350 54.568 54.840 0.131 0.000 0.831 426 L CB 1.473 43.623 42.059 0.151 0.000 1.253 426 L HN 0.429 nan 8.230 nan 0.000 0.406 427 E N 5.149 125.429 120.200 0.132 0.000 2.174 427 E HA 0.454 4.807 4.350 0.005 0.000 0.282 427 E C -1.235 175.458 176.600 0.155 0.000 0.992 427 E CA -0.417 56.055 56.400 0.120 0.000 0.803 427 E CB 1.558 31.308 29.700 0.084 0.000 1.090 427 E HN 0.524 nan 8.360 nan 0.000 0.396 428 I N 3.156 123.813 120.570 0.144 0.000 2.647 428 I HA 0.349 4.522 4.170 0.005 0.000 0.295 428 I C -1.021 175.154 176.117 0.096 0.000 1.078 428 I CA -0.425 60.965 61.300 0.151 0.000 1.048 428 I CB 2.189 40.288 38.000 0.165 0.000 1.239 428 I HN 0.555 nan 8.210 nan 0.000 0.421 429 T N 4.517 119.120 114.554 0.081 0.000 2.809 429 T HA 0.567 4.920 4.350 0.005 0.000 0.284 429 T C -0.810 173.905 174.700 0.025 0.000 0.992 429 T CA -0.700 61.424 62.100 0.040 0.000 0.957 429 T CB 1.450 70.338 68.868 0.032 0.000 0.942 429 T HN 0.450 nan 8.240 nan 0.000 0.439 430 V N 4.458 124.365 119.914 -0.012 0.000 2.444 430 V HA 0.638 4.761 4.120 0.005 0.000 0.294 430 V C -2.787 173.262 176.094 -0.076 0.000 1.022 430 V CA -2.601 59.672 62.300 -0.045 0.000 0.850 430 V CB 1.502 33.287 31.823 -0.063 0.000 0.992 430 V HN 0.772 nan 8.190 nan 0.000 0.426 431 P HA 0.066 nan 4.420 nan 0.000 0.266 431 P C 0.646 177.890 177.300 -0.092 0.000 1.193 431 P CA 0.061 63.116 63.100 -0.076 0.000 0.770 431 P CB 0.523 32.178 31.700 -0.075 0.000 0.836 432 K N 5.086 125.448 120.400 -0.063 0.000 2.160 432 K HA -0.235 4.088 4.320 0.005 0.000 0.206 432 K C 1.599 178.164 176.600 -0.059 0.000 1.047 432 K CA 2.092 58.346 56.287 -0.055 0.000 0.930 432 K CB -0.351 32.129 32.500 -0.034 0.000 0.720 432 K HN 0.463 nan 8.250 nan 0.000 0.450 433 K N 0.913 121.275 120.400 -0.063 0.000 2.032 433 K HA -0.152 4.171 4.320 0.005 0.000 0.209 433 K C 2.328 178.876 176.600 -0.088 0.000 1.048 433 K CA 1.669 57.920 56.287 -0.060 0.000 0.927 433 K CB -0.263 32.205 32.500 -0.052 0.000 0.712 433 K HN 0.219 nan 8.250 nan 0.000 0.441 434 L N 0.860 121.979 121.223 -0.174 0.000 2.109 434 L HA -0.091 4.252 4.340 0.005 0.000 0.207 434 L C 2.558 179.286 176.870 -0.236 0.000 1.086 434 L CA 0.624 55.261 54.840 -0.339 0.000 0.760 434 L CB -0.398 41.206 42.059 -0.758 0.000 0.910 434 L HN 0.198 nan 8.230 nan 0.000 0.437 435 L N -0.203 120.925 121.223 -0.158 0.000 2.127 435 L HA -0.222 4.121 4.340 0.005 0.000 0.211 435 L C 2.454 179.335 176.870 0.018 0.000 1.089 435 L CA 1.340 56.152 54.840 -0.047 0.000 0.757 435 L CB -0.426 41.594 42.059 -0.064 0.000 0.899 435 L HN 0.300 nan 8.230 nan 0.000 0.434 436 E N -0.873 119.330 120.200 0.004 0.000 2.358 436 E HA -0.147 4.206 4.350 0.005 0.000 0.195 436 E C 2.127 178.761 176.600 0.057 0.000 1.010 436 E CA 1.417 57.833 56.400 0.027 0.000 0.856 436 E CB 0.048 29.754 29.700 0.009 0.000 0.795 436 E HN 0.615 nan 8.360 nan 0.000 0.504 437 T N -1.073 113.527 114.554 0.076 0.000 2.978 437 T HA -0.058 4.295 4.350 0.005 0.000 0.262 437 T C 0.862 175.661 174.700 0.165 0.000 1.063 437 T CA 0.124 62.289 62.100 0.108 0.000 1.140 437 T CB 0.029 68.971 68.868 0.123 0.000 0.886 437 T HN -0.179 nan 8.240 nan 0.000 0.470 438 D N 2.062 122.599 120.400 0.229 0.000 2.378 438 D HA 0.290 4.933 4.640 0.005 0.000 0.238 438 D C -0.416 176.041 176.300 0.261 0.000 1.180 438 D CA 0.428 54.611 54.000 0.306 0.000 0.895 438 D CB 1.215 42.191 40.800 0.292 0.000 1.192 438 D HN 0.376 nan 8.370 nan 0.000 0.438 439 S N 1.256 117.177 115.700 0.368 0.000 2.659 439 S HA 0.463 4.936 4.470 0.005 0.000 0.312 439 S C 0.861 175.707 174.600 0.410 0.000 1.114 439 S CA -0.546 57.851 58.200 0.329 0.000 1.063 439 S CB -0.124 63.264 63.200 0.314 0.000 0.996 439 S HN 0.554 nan 8.310 nan 0.000 0.478 440 I N 1.719 122.444 120.570 0.259 0.000 4.327 440 I HA -0.268 3.905 4.170 0.005 0.000 0.074 440 I C 0.493 176.767 176.117 0.262 0.000 0.569 440 I CA 1.627 63.054 61.300 0.212 0.000 1.123 440 I CB -1.649 36.411 38.000 0.099 0.000 1.000 440 I HN 0.731 nan 8.210 nan 0.000 0.171 441 T N 0.042 114.753 114.554 0.261 0.000 2.861 441 T HA 0.673 5.026 4.350 0.005 0.000 0.287 441 T C -0.775 173.932 174.700 0.012 0.000 1.003 441 T CA -0.783 61.400 62.100 0.138 0.000 0.977 441 T CB 2.478 71.431 68.868 0.142 0.000 0.996 441 T HN 0.337 nan 8.240 nan 0.000 0.448 442 L N 3.873 125.122 121.223 0.044 0.000 2.319 442 L HA 0.708 5.051 4.340 0.005 0.000 0.280 442 L C -1.010 175.907 176.870 0.079 0.000 1.099 442 L CA -0.115 54.730 54.840 0.007 0.000 0.828 442 L CB 0.628 42.542 42.059 -0.241 0.000 1.150 442 L HN 0.643 nan 8.230 nan 0.000 0.442 443 V N 6.641 126.573 119.914 0.029 0.000 2.487 443 V HA 0.499 4.622 4.120 0.005 0.000 0.298 443 V C 0.206 176.380 176.094 0.133 0.000 1.028 443 V CA -0.549 61.778 62.300 0.045 0.000 0.860 443 V CB 1.363 33.113 31.823 -0.121 0.000 0.991 443 V HN 0.782 nan 8.190 nan 0.000 0.427 444 L N 2.612 123.942 121.223 0.179 0.000 2.341 444 L HA 0.815 5.158 4.340 0.005 0.000 0.267 444 L C -0.165 176.784 176.870 0.132 0.000 1.022 444 L CA -0.714 54.229 54.840 0.171 0.000 0.844 444 L CB 1.595 43.752 42.059 0.164 0.000 1.436 444 L HN 0.689 nan 8.230 nan 0.000 0.483 445 E N 0.355 120.580 120.200 0.043 0.000 2.428 445 E HA 0.526 4.879 4.350 0.005 0.000 0.307 445 E C -1.988 174.515 176.600 -0.163 0.000 0.902 445 E CA -0.379 55.964 56.400 -0.096 0.000 0.799 445 E CB 1.772 31.503 29.700 0.052 0.000 1.351 445 E HN 0.700 nan 8.360 nan 0.000 0.392 446 A N 3.045 125.709 122.820 -0.259 0.000 2.337 446 A HA 0.834 5.157 4.320 0.005 0.000 0.331 446 A C -0.667 176.787 177.584 -0.217 0.000 1.137 446 A CA -0.488 51.399 52.037 -0.249 0.000 0.807 446 A CB 1.575 20.395 19.000 -0.300 0.000 1.250 446 A HN 0.324 nan 8.150 nan 0.000 0.468 447 V N 0.000 119.828 119.914 -0.143 0.000 2.409 447 V HA 0.000 4.123 4.120 0.005 0.000 0.244 447 V CA 0.000 62.247 62.300 -0.088 0.000 1.235 447 V CB 0.000 31.792 31.823 -0.052 0.000 1.184 447 V HN 0.000 nan 8.190 nan 0.000 0.556