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 1w57_1_A DATA FIRST_RESID 3 DATA SEQUENCE EMSLIMLAAG NSTRFNTKVK KQFLRLGNDP LWLYATKNLS SFYPFKKIVV DATA SEQUENCE TSSNITYMKK FTKNYEFIEG GDTRAESLKK ALELIDSEFV MVSDVARVLV DATA SEQUENCE SKNLFDRLIE NLDKADCITP ALKVADTTLF DNEALQREKI KLIQTPQISK DATA SEQUENCE TKLLKKALDQ NLEFTDDSTA IAAMGGKIWF VEGEENARKL TFKEDLKKLD DATA SEQUENCE LPTPSFEIFT GNGFDVHEFG ENRPLLLAGV QIHPTMGLKA HSDGDVLAHS DATA SEQUENCE LTDAILGAAG LGDIGELYPD TDMKFKNANS MELLKQAYDK VREIGFELIN DATA SEQUENCE IDICVMAQSP KLKDFKQAMQ SNIAHTLDLD EFRINVKATT TEKLGFIGRK DATA SEQUENCE EGMAVLSSVN LKYFDWTR 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 3 E HA 0.000 nan 4.350 nan 0.000 0.291 3 E C 0.000 176.783 176.600 0.304 0.000 1.382 3 E CA 0.000 56.553 56.400 0.254 0.000 0.976 3 E CB 0.000 29.802 29.700 0.170 0.000 0.812 4 M N 1.481 121.244 119.600 0.270 0.000 2.322 4 M HA 0.454 4.934 4.480 -0.000 0.000 0.286 4 M C -1.592 174.909 176.300 0.335 0.000 1.111 4 M CA -0.225 55.217 55.300 0.237 0.000 0.941 4 M CB 2.101 34.708 32.600 0.011 0.000 1.671 4 M HN 0.382 nan 8.290 nan 0.000 0.470 5 S N 2.897 118.764 115.700 0.278 0.000 2.681 5 S HA 0.824 5.293 4.470 -0.000 0.000 0.299 5 S C -1.432 173.156 174.600 -0.020 0.000 1.113 5 S CA -0.740 57.593 58.200 0.223 0.000 1.013 5 S CB 1.891 65.151 63.200 0.099 0.000 1.076 5 S HN 0.694 nan 8.310 nan 0.000 0.534 6 L N 2.129 123.140 121.223 -0.354 0.000 2.362 6 L HA 0.668 5.008 4.340 -0.000 0.000 0.275 6 L C -1.595 175.052 176.870 -0.373 0.000 0.998 6 L CA -0.261 54.185 54.840 -0.656 0.000 0.820 6 L CB 0.916 42.105 42.059 -1.450 0.000 1.270 6 L HN 0.596 nan 8.230 nan 0.000 0.415 7 I N 5.950 126.356 120.570 -0.274 0.000 2.362 7 I HA 0.375 4.545 4.170 -0.000 0.000 0.289 7 I C -0.551 175.442 176.117 -0.206 0.000 0.994 7 I CA -0.520 60.657 61.300 -0.205 0.000 1.158 7 I CB 1.603 39.526 38.000 -0.127 0.000 1.315 7 I HN 0.476 nan 8.210 nan 0.000 0.451 8 M N 7.572 127.044 119.600 -0.213 0.000 2.063 8 M HA 0.378 4.858 4.480 -0.000 0.000 0.348 8 M C -0.606 175.623 176.300 -0.117 0.000 1.180 8 M CA -0.534 54.664 55.300 -0.170 0.000 1.059 8 M CB 0.823 33.310 32.600 -0.188 0.000 1.544 8 M HN 0.387 nan 8.290 nan 0.000 0.447 9 L N 3.148 124.312 121.223 -0.097 0.000 2.295 9 L HA 0.445 4.784 4.340 -0.000 0.000 0.288 9 L C 0.919 177.738 176.870 -0.086 0.000 1.079 9 L CA -0.231 54.560 54.840 -0.082 0.000 0.830 9 L CB 0.366 42.383 42.059 -0.070 0.000 1.200 9 L HN 0.857 nan 8.230 nan 0.000 0.438 10 A N 2.390 125.154 122.820 -0.093 0.000 2.609 10 A HA 0.708 5.027 4.320 -0.000 0.000 0.286 10 A C 0.698 178.183 177.584 -0.165 0.000 1.138 10 A CA 0.188 52.152 52.037 -0.121 0.000 0.960 10 A CB 0.311 19.252 19.000 -0.099 0.000 1.208 10 A HN 0.663 nan 8.150 nan 0.000 0.541 11 A N -0.836 121.908 122.820 -0.126 0.000 2.336 11 A HA 0.833 5.152 4.320 -0.000 0.000 0.291 11 A C 1.150 178.666 177.584 -0.113 0.000 1.266 11 A CA 0.208 52.174 52.037 -0.119 0.000 0.891 11 A CB -0.394 18.558 19.000 -0.080 0.000 1.366 11 A HN 2.130 nan 8.150 nan 0.000 0.507 12 G N -0.650 108.095 108.800 -0.092 0.000 2.698 12 G HA2 0.227 4.187 3.960 -0.000 0.000 0.233 12 G HA3 0.227 4.187 3.960 -0.000 0.000 0.233 12 G C -0.426 174.416 174.900 -0.096 0.000 1.352 12 G CA 0.655 45.707 45.100 -0.080 0.000 0.879 12 G HN 2.838 nan 8.290 nan 0.000 0.567 13 N N -2.518 116.135 118.700 -0.079 0.000 5.084 13 N HA 0.531 5.271 4.740 -0.000 0.000 0.168 13 N C -0.958 174.524 175.510 -0.045 0.000 1.032 13 N CA 0.535 53.540 53.050 -0.074 0.000 1.105 13 N CB 1.021 39.467 38.487 -0.068 0.000 1.554 13 N HN 1.655 nan 8.380 nan 0.000 0.789 14 S N -0.142 115.537 115.700 -0.034 0.000 2.565 14 S HA 0.547 5.017 4.470 -0.000 0.000 0.269 14 S C -0.370 174.236 174.600 0.010 0.000 1.153 14 S CA -0.156 58.035 58.200 -0.015 0.000 0.835 14 S CB 1.188 64.375 63.200 -0.021 0.000 1.122 14 S HN 0.986 nan 8.310 nan 0.000 0.462 15 T N 1.576 116.139 114.554 0.014 0.000 3.473 15 T HA 0.248 4.598 4.350 -0.000 0.000 0.247 15 T C 1.397 176.122 174.700 0.041 0.000 1.010 15 T CA -0.250 61.864 62.100 0.024 0.000 0.940 15 T CB -0.251 68.621 68.868 0.008 0.000 1.068 15 T HN 0.392 nan 8.240 nan 0.000 0.604 16 R N 0.645 121.175 120.500 0.049 0.000 2.078 16 R HA 0.049 4.389 4.340 -0.000 0.000 0.224 16 R C 1.871 178.247 176.300 0.127 0.000 1.149 16 R CA 1.405 57.549 56.100 0.074 0.000 0.916 16 R CB -1.018 29.259 30.300 -0.038 0.000 0.821 16 R HN 0.563 nan 8.270 nan 0.000 0.434 17 F N 2.349 122.265 119.950 -0.058 0.000 2.134 17 F HA -0.078 4.449 4.527 -0.000 0.000 0.299 17 F C 0.916 176.718 175.800 0.004 0.000 1.097 17 F CA 0.918 58.906 58.000 -0.020 0.000 1.264 17 F CB -0.228 38.718 39.000 -0.090 0.000 1.001 17 F HN 0.004 nan 8.300 nan 0.000 0.479 18 N N 0.358 119.121 118.700 0.105 0.000 2.288 18 N HA 0.144 4.883 4.740 -0.000 0.000 0.237 18 N C 0.152 175.585 175.510 -0.128 0.000 1.311 18 N CA 1.060 54.148 53.050 0.063 0.000 0.909 18 N CB 0.706 39.284 38.487 0.151 0.000 1.167 18 N HN 0.258 nan 8.380 nan 0.000 0.476 19 T N -0.117 114.372 114.554 -0.109 0.000 2.580 19 T HA 0.174 4.524 4.350 -0.000 0.000 0.139 19 T C 0.712 175.354 174.700 -0.097 0.000 0.763 19 T CA -0.356 61.660 62.100 -0.139 0.000 0.761 19 T CB 0.323 69.060 68.868 -0.219 0.000 2.468 19 T HN 0.240 nan 8.240 nan 0.000 0.343 20 K N 0.343 120.662 120.400 -0.135 0.000 2.374 20 K HA 0.574 4.893 4.320 -0.000 0.000 0.202 20 K C -0.581 175.948 176.600 -0.118 0.000 1.040 20 K CA -0.022 56.193 56.287 -0.121 0.000 1.085 20 K CB 1.404 33.813 32.500 -0.153 0.000 0.873 20 K HN 0.255 nan 8.250 nan 0.000 0.539 21 V N 1.484 121.331 119.914 -0.110 0.000 2.444 21 V HA 0.344 4.463 4.120 -0.000 0.000 0.294 21 V C -1.167 174.982 176.094 0.091 0.000 1.022 21 V CA -0.918 61.353 62.300 -0.049 0.000 0.850 21 V CB 1.250 32.951 31.823 -0.204 0.000 0.992 21 V HN 0.047 nan 8.190 nan 0.000 0.426 22 K N 4.879 125.334 120.400 0.091 0.000 2.401 22 K HA 0.158 4.478 4.320 -0.000 0.000 0.278 22 K C 1.130 177.681 176.600 -0.083 0.000 1.018 22 K CA 0.165 56.450 56.287 -0.002 0.000 0.981 22 K CB 0.894 33.337 32.500 -0.096 0.000 0.933 22 K HN 0.819 nan 8.250 nan 0.000 0.477 23 K N 2.659 122.907 120.400 -0.252 0.000 2.296 23 K HA -0.120 4.200 4.320 -0.000 0.000 0.200 23 K C 1.143 177.511 176.600 -0.386 0.000 1.048 23 K CA 0.791 56.777 56.287 -0.502 0.000 0.966 23 K CB 0.267 32.160 32.500 -1.012 0.000 0.754 23 K HN 0.502 nan 8.250 nan 0.000 0.466 24 Q N 0.406 119.974 119.800 -0.388 0.000 2.369 24 Q HA -0.064 4.276 4.340 -0.000 0.000 0.206 24 Q C 1.144 177.096 176.000 -0.080 0.000 0.963 24 Q CA 0.965 56.597 55.803 -0.284 0.000 0.894 24 Q CB -0.350 28.156 28.738 -0.387 0.000 0.965 24 Q HN 0.499 nan 8.270 nan 0.000 0.475 25 F N 0.883 120.849 119.950 0.027 0.000 2.727 25 F HA 0.258 4.784 4.527 -0.000 0.000 0.302 25 F C 0.741 176.512 175.800 -0.049 0.000 1.097 25 F CA -0.807 57.211 58.000 0.030 0.000 1.330 25 F CB 0.449 39.489 39.000 0.067 0.000 1.084 25 F HN -0.113 nan 8.300 nan 0.000 0.578 26 L N 1.194 122.454 121.223 0.062 0.000 2.485 26 L HA 0.061 4.400 4.340 -0.000 0.000 0.275 26 L C 0.403 177.261 176.870 -0.021 0.000 1.207 26 L CA -0.089 54.777 54.840 0.044 0.000 0.855 26 L CB 0.182 42.133 42.059 -0.180 0.000 1.114 26 L HN -0.038 nan 8.230 nan 0.000 0.485 27 R N 3.345 123.876 120.500 0.052 0.000 2.229 27 R HA 0.499 4.839 4.340 -0.000 0.000 0.328 27 R C -1.007 175.312 176.300 0.031 0.000 1.009 27 R CA -0.252 55.757 56.100 -0.151 0.000 0.864 27 R CB 0.466 30.439 30.300 -0.546 0.000 1.085 27 R HN 0.436 nan 8.270 nan 0.000 0.453 28 L N 3.810 124.942 121.223 -0.151 0.000 2.366 28 L HA 0.569 4.908 4.340 -0.000 0.000 0.266 28 L C 0.928 177.641 176.870 -0.262 0.000 1.010 28 L CA -0.541 54.160 54.840 -0.231 0.000 0.879 28 L CB 1.098 42.789 42.059 -0.613 0.000 1.228 28 L HN 0.843 nan 8.230 nan 0.000 0.439 29 G N 2.722 111.432 108.800 -0.149 0.000 2.525 29 G HA2 -0.292 3.667 3.960 -0.000 0.000 0.248 29 G HA3 -0.292 3.667 3.960 -0.000 0.000 0.248 29 G C 0.509 175.365 174.900 -0.074 0.000 1.238 29 G CA 0.188 45.248 45.100 -0.067 0.000 0.926 29 G HN 0.591 nan 8.290 nan 0.000 0.574 30 N N 1.391 120.095 118.700 0.006 0.000 2.354 30 N HA 0.002 4.742 4.740 -0.000 0.000 0.179 30 N C -0.031 175.455 175.510 -0.040 0.000 1.021 30 N CA 1.077 54.146 53.050 0.032 0.000 0.887 30 N CB -0.062 38.502 38.487 0.128 0.000 0.974 30 N HN 0.515 nan 8.380 nan 0.000 0.437 31 D N 2.082 122.459 120.400 -0.039 0.000 2.304 31 D HA 0.185 4.825 4.640 -0.000 0.000 0.250 31 D C -2.115 174.054 176.300 -0.217 0.000 1.107 31 D CA -1.426 52.520 54.000 -0.089 0.000 0.885 31 D CB 1.123 41.914 40.800 -0.015 0.000 1.192 31 D HN 0.133 nan 8.370 nan 0.000 0.436 32 P HA -0.009 nan 4.420 nan 0.000 0.269 32 P C 1.197 178.285 177.300 -0.354 0.000 1.215 32 P CA -0.421 62.473 63.100 -0.343 0.000 0.780 32 P CB 1.193 32.645 31.700 -0.414 0.000 0.898 33 L N 3.780 124.885 121.223 -0.197 0.000 2.034 33 L HA -0.198 4.142 4.340 -0.000 0.000 0.217 33 L C 2.407 179.220 176.870 -0.096 0.000 1.077 33 L CA 2.095 56.849 54.840 -0.144 0.000 0.769 33 L CB -0.972 40.983 42.059 -0.174 0.000 0.890 33 L HN 0.537 nan 8.230 nan 0.000 0.435 34 W N -0.584 120.661 121.300 -0.091 0.000 2.338 34 W HA -0.250 4.410 4.660 -0.000 0.000 0.304 34 W C 1.982 178.472 176.519 -0.050 0.000 1.212 34 W CA 1.037 58.326 57.345 -0.092 0.000 1.264 34 W CB -1.060 28.341 29.460 -0.098 0.000 1.142 34 W HN 0.312 nan 8.180 nan 0.000 0.512 35 L N 0.364 121.020 121.223 -0.943 0.000 2.095 35 L HA -0.029 4.311 4.340 -0.000 0.000 0.204 35 L C 2.747 179.411 176.870 -0.343 0.000 1.080 35 L CA 1.633 55.968 54.840 -0.842 0.000 0.759 35 L CB -1.585 39.691 42.059 -1.306 0.000 0.914 35 L HN 0.009 nan 8.230 nan 0.000 0.439 36 Y N 0.586 120.662 120.300 -0.374 0.000 2.102 36 Y HA -0.352 4.197 4.550 -0.000 0.000 0.280 36 Y C 2.413 178.199 175.900 -0.190 0.000 1.178 36 Y CA 2.383 60.346 58.100 -0.227 0.000 1.146 36 Y CB -0.580 37.761 38.460 -0.197 0.000 0.968 36 Y HN 0.286 nan 8.280 nan 0.000 0.504 37 A N -0.992 121.771 122.820 -0.094 0.000 1.873 37 A HA -0.174 4.145 4.320 -0.000 0.000 0.215 37 A C 2.228 179.664 177.584 -0.246 0.000 1.186 37 A CA 2.268 54.219 52.037 -0.142 0.000 0.616 37 A CB -1.326 17.639 19.000 -0.059 0.000 0.823 37 A HN 0.514 nan 8.150 nan 0.000 0.442 38 T N -0.121 114.297 114.554 -0.226 0.000 2.746 38 T HA -0.141 4.208 4.350 -0.000 0.000 0.267 38 T C 1.960 176.471 174.700 -0.316 0.000 1.039 38 T CA 1.755 63.663 62.100 -0.321 0.000 1.142 38 T CB -0.190 68.451 68.868 -0.379 0.000 0.866 38 T HN 0.505 nan 8.240 nan 0.000 0.444 39 K N 0.959 121.212 120.400 -0.246 0.000 2.063 39 K HA -0.144 4.176 4.320 -0.000 0.000 0.208 39 K C 2.374 178.775 176.600 -0.332 0.000 1.048 39 K CA 1.578 57.746 56.287 -0.198 0.000 0.928 39 K CB -0.172 32.207 32.500 -0.201 0.000 0.713 39 K HN 0.246 nan 8.250 nan 0.000 0.442 40 N N 0.364 118.772 118.700 -0.487 0.000 2.084 40 N HA -0.166 4.573 4.740 -0.000 0.000 0.190 40 N C 1.567 176.513 175.510 -0.940 0.000 1.030 40 N CA 1.047 53.724 53.050 -0.622 0.000 0.849 40 N CB -0.152 37.996 38.487 -0.564 0.000 1.012 40 N HN -0.022 nan 8.380 nan 0.000 0.423 41 L N 0.233 121.033 121.223 -0.705 0.000 2.083 41 L HA 0.020 4.360 4.340 -0.000 0.000 0.209 41 L C 2.373 179.017 176.870 -0.377 0.000 1.083 41 L CA 1.432 55.872 54.840 -0.665 0.000 0.752 41 L CB -1.278 40.581 42.059 -0.333 0.000 0.899 41 L HN 0.274 nan 8.230 nan 0.000 0.433 42 S N -1.605 113.962 115.700 -0.222 0.000 2.481 42 S HA -0.116 4.354 4.470 -0.000 0.000 0.231 42 S C 2.232 176.854 174.600 0.037 0.000 0.996 42 S CA 1.093 59.329 58.200 0.061 0.000 0.942 42 S CB -0.239 63.003 63.200 0.070 0.000 0.768 42 S HN 0.653 nan 8.310 nan 0.000 0.520 43 S N 0.040 115.661 115.700 -0.132 0.000 2.453 43 S HA 0.092 4.561 4.470 -0.000 0.000 0.231 43 S C 1.497 176.173 174.600 0.127 0.000 1.005 43 S CA 0.357 58.545 58.200 -0.020 0.000 0.949 43 S CB -0.813 62.364 63.200 -0.037 0.000 0.774 43 S HN 0.703 nan 8.310 nan 0.000 0.510 44 F N -0.117 119.720 119.950 -0.189 0.000 2.710 44 F HA 0.330 4.857 4.527 -0.000 0.000 0.298 44 F C 0.713 176.272 175.800 -0.401 0.000 1.137 44 F CA -0.329 57.421 58.000 -0.417 0.000 1.444 44 F CB 0.190 38.664 39.000 -0.877 0.000 1.111 44 F HN 0.291 nan 8.300 nan 0.000 0.580 45 Y N 0.408 120.540 120.300 -0.281 0.000 2.522 45 Y HA 0.190 4.740 4.550 -0.000 0.000 0.326 45 Y C -2.746 172.882 175.900 -0.453 0.000 1.198 45 Y CA -2.017 55.823 58.100 -0.433 0.000 1.112 45 Y CB 1.505 39.538 38.460 -0.713 0.000 1.342 45 Y HN -0.291 nan 8.280 nan 0.000 0.460 46 P HA 0.197 nan 4.420 nan 0.000 0.268 46 P C -0.941 176.420 177.300 0.101 0.000 1.541 46 P CA 0.456 63.492 63.100 -0.106 0.000 1.093 46 P CB -0.580 31.016 31.700 -0.173 0.000 1.551 47 F N 2.050 122.199 119.950 0.331 0.000 2.443 47 F HA 0.190 4.717 4.527 -0.000 0.000 0.353 47 F C 2.192 178.092 175.800 0.167 0.000 1.101 47 F CA -0.139 58.018 58.000 0.262 0.000 1.226 47 F CB 0.916 40.000 39.000 0.139 0.000 1.140 47 F HN 0.214 nan 8.300 nan 0.000 0.557 48 K N 1.776 122.369 120.400 0.322 0.000 2.063 48 K HA -0.123 4.197 4.320 -0.000 0.000 0.208 48 K C 0.262 176.961 176.600 0.166 0.000 1.048 48 K CA 1.474 57.880 56.287 0.198 0.000 0.928 48 K CB 0.151 32.750 32.500 0.164 0.000 0.713 48 K HN 0.599 nan 8.250 nan 0.000 0.442 49 K N 0.289 120.794 120.400 0.176 0.000 2.501 49 K HA 0.326 4.646 4.320 -0.000 0.000 0.252 49 K C -1.656 174.989 176.600 0.075 0.000 0.934 49 K CA -0.590 55.763 56.287 0.109 0.000 0.797 49 K CB 1.440 33.978 32.500 0.063 0.000 1.270 49 K HN -0.045 nan 8.250 nan 0.000 0.431 50 I N 3.958 124.564 120.570 0.059 0.000 2.362 50 I HA 0.307 4.477 4.170 -0.000 0.000 0.289 50 I C -0.784 175.277 176.117 -0.094 0.000 0.994 50 I CA -0.938 60.333 61.300 -0.049 0.000 1.158 50 I CB 1.878 39.890 38.000 0.020 0.000 1.315 50 I HN 0.183 nan 8.210 nan 0.000 0.451 51 V N 6.903 126.714 119.914 -0.172 0.000 2.555 51 V HA 0.516 4.636 4.120 -0.000 0.000 0.302 51 V C -0.210 175.745 176.094 -0.232 0.000 1.038 51 V CA -0.776 61.417 62.300 -0.177 0.000 0.887 51 V CB 2.155 33.913 31.823 -0.109 0.000 0.991 51 V HN 0.379 nan 8.190 nan 0.000 0.434 52 V N 3.336 123.092 119.914 -0.263 0.000 2.444 52 V HA 0.468 4.587 4.120 -0.000 0.000 0.294 52 V C 0.351 176.424 176.094 -0.034 0.000 1.022 52 V CA -0.496 61.695 62.300 -0.181 0.000 0.850 52 V CB 2.216 33.914 31.823 -0.208 0.000 0.992 52 V HN 1.050 nan 8.190 nan 0.000 0.426 53 T N 1.656 116.186 114.554 -0.041 0.000 2.889 53 T HA 0.645 4.994 4.350 -0.000 0.000 0.291 53 T C -0.106 174.571 174.700 -0.039 0.000 0.995 53 T CA -0.427 61.661 62.100 -0.020 0.000 1.092 53 T CB 1.545 70.388 68.868 -0.042 0.000 0.954 53 T HN 0.618 nan 8.240 nan 0.000 0.506 54 S N 0.789 116.468 115.700 -0.035 0.000 2.546 54 S HA 0.515 4.985 4.470 -0.000 0.000 0.274 54 S C 0.413 174.964 174.600 -0.081 0.000 1.121 54 S CA -0.809 57.333 58.200 -0.096 0.000 0.887 54 S CB 1.877 65.006 63.200 -0.119 0.000 1.094 54 S HN 0.719 nan 8.310 nan 0.000 0.474 55 S N 2.716 118.358 115.700 -0.097 0.000 2.557 55 S HA 0.336 4.806 4.470 -0.000 0.000 0.223 55 S C 0.247 174.832 174.600 -0.025 0.000 0.969 55 S CA -0.264 57.902 58.200 -0.057 0.000 0.927 55 S CB -0.181 62.982 63.200 -0.062 0.000 0.806 55 S HN 0.653 nan 8.310 nan 0.000 0.489 56 N N 0.901 119.579 118.700 -0.038 0.000 2.577 56 N HA 0.275 5.015 4.740 -0.000 0.000 0.285 56 N C 0.642 176.107 175.510 -0.075 0.000 1.658 56 N CA 0.037 53.101 53.050 0.022 0.000 0.865 56 N CB 0.474 39.091 38.487 0.216 0.000 1.419 56 N HN 0.218 nan 8.380 nan 0.000 0.495 57 I N 0.244 120.736 120.570 -0.130 0.000 2.113 57 I HA -0.326 3.844 4.170 -0.000 0.000 0.242 57 I C 2.608 178.582 176.117 -0.239 0.000 1.064 57 I CA 1.707 62.856 61.300 -0.252 0.000 1.320 57 I CB -0.607 37.324 38.000 -0.114 0.000 1.028 57 I HN 0.221 nan 8.210 nan 0.000 0.406 58 T N -0.206 114.300 114.554 -0.080 0.000 2.684 58 T HA -0.285 4.065 4.350 -0.000 0.000 0.267 58 T C 1.919 176.637 174.700 0.030 0.000 1.036 58 T CA 1.759 63.844 62.100 -0.025 0.000 1.148 58 T CB -0.430 68.446 68.868 0.013 0.000 0.863 58 T HN 0.358 nan 8.240 nan 0.000 0.436 59 Y N 1.507 121.777 120.300 -0.051 0.000 2.070 59 Y HA -0.059 4.491 4.550 -0.000 0.000 0.279 59 Y C 2.527 178.497 175.900 0.117 0.000 1.134 59 Y CA 1.841 59.962 58.100 0.034 0.000 1.113 59 Y CB -0.660 37.800 38.460 -0.000 0.000 0.981 59 Y HN 0.174 nan 8.280 nan 0.000 0.487 60 M N -0.069 119.468 119.600 -0.105 0.000 2.116 60 M HA -0.370 4.110 4.480 -0.000 0.000 0.255 60 M C 2.186 178.373 176.300 -0.189 0.000 1.075 60 M CA 2.295 57.390 55.300 -0.343 0.000 1.087 60 M CB -0.640 31.363 32.600 -0.997 0.000 1.340 60 M HN 0.186 nan 8.290 nan 0.000 0.402 61 K N 0.346 120.518 120.400 -0.380 0.000 2.211 61 K HA -0.137 4.183 4.320 -0.000 0.000 0.204 61 K C 1.549 178.191 176.600 0.070 0.000 1.047 61 K CA 1.183 57.376 56.287 -0.157 0.000 0.935 61 K CB 0.031 32.452 32.500 -0.131 0.000 0.728 61 K HN 0.193 nan 8.250 nan 0.000 0.452 62 K N -0.932 119.493 120.400 0.041 0.000 2.555 62 K HA -0.028 4.291 4.320 -0.000 0.000 0.193 62 K C 0.487 176.981 176.600 -0.177 0.000 1.032 62 K CA 0.545 56.785 56.287 -0.078 0.000 1.004 62 K CB 0.194 32.583 32.500 -0.186 0.000 0.804 62 K HN 0.085 nan 8.250 nan 0.000 0.496 63 F N -1.135 118.849 119.950 0.057 0.000 2.727 63 F HA 0.155 4.682 4.527 -0.000 0.000 0.302 63 F C 0.818 176.698 175.800 0.133 0.000 1.107 63 F CA -0.058 58.004 58.000 0.102 0.000 1.277 63 F CB 1.234 40.338 39.000 0.173 0.000 1.079 63 F HN -0.227 nan 8.300 nan 0.000 0.594 64 T N -1.310 113.450 114.554 0.344 0.000 2.749 64 T HA 0.291 4.641 4.350 -0.000 0.000 0.310 64 T C -0.222 174.575 174.700 0.162 0.000 1.496 64 T CA -0.540 61.682 62.100 0.202 0.000 1.006 64 T CB 1.631 70.605 68.868 0.176 0.000 1.457 64 T HN -0.028 nan 8.240 nan 0.000 0.497 65 K N 0.784 121.199 120.400 0.025 0.000 2.402 65 K HA 0.274 4.593 4.320 -0.000 0.000 0.204 65 K C 1.246 177.789 176.600 -0.096 0.000 1.056 65 K CA -0.272 56.023 56.287 0.014 0.000 1.069 65 K CB 0.334 32.838 32.500 0.008 0.000 0.888 65 K HN 0.340 nan 8.250 nan 0.000 0.546 66 N N 0.323 118.834 118.700 -0.316 0.000 2.354 66 N HA -0.044 4.696 4.740 -0.000 0.000 0.179 66 N C -0.108 175.111 175.510 -0.484 0.000 1.021 66 N CA 0.976 53.708 53.050 -0.529 0.000 0.887 66 N CB 0.253 38.173 38.487 -0.944 0.000 0.974 66 N HN 0.178 nan 8.380 nan 0.000 0.437 67 Y N 0.591 120.843 120.300 -0.079 0.000 2.509 67 Y HA 0.390 4.940 4.550 -0.000 0.000 0.341 67 Y C 0.250 175.920 175.900 -0.383 0.000 1.038 67 Y CA -1.161 56.771 58.100 -0.281 0.000 1.089 67 Y CB 1.378 39.573 38.460 -0.442 0.000 1.241 67 Y HN -0.272 nan 8.280 nan 0.000 0.468 68 E N 1.878 121.989 120.200 -0.148 0.000 2.289 68 E HA 0.277 4.627 4.350 -0.000 0.000 0.278 68 E C -1.593 174.850 176.600 -0.262 0.000 1.032 68 E CA -0.332 55.997 56.400 -0.118 0.000 0.854 68 E CB 0.727 30.407 29.700 -0.033 0.000 1.046 68 E HN 0.381 nan 8.360 nan 0.000 0.409 69 F N 3.504 123.484 119.950 0.049 0.000 2.436 69 F HA 0.424 4.950 4.527 -0.000 0.000 0.340 69 F C 0.277 176.072 175.800 -0.009 0.000 1.113 69 F CA -0.665 57.339 58.000 0.006 0.000 1.022 69 F CB 1.044 40.038 39.000 -0.011 0.000 1.128 69 F HN 0.256 nan 8.300 nan 0.000 0.466 70 I N 2.733 123.388 120.570 0.141 0.000 2.509 70 I HA 0.272 4.442 4.170 -0.000 0.000 0.293 70 I C -0.510 175.640 176.117 0.054 0.000 1.020 70 I CA -0.837 60.509 61.300 0.076 0.000 1.088 70 I CB 1.786 39.804 38.000 0.031 0.000 1.267 70 I HN 0.561 nan 8.210 nan 0.000 0.430 71 E N 4.490 124.711 120.200 0.034 0.000 2.452 71 E HA 0.251 4.601 4.350 -0.000 0.000 0.261 71 E C 0.146 176.745 176.600 -0.002 0.000 0.987 71 E CA 0.168 56.575 56.400 0.011 0.000 0.926 71 E CB 0.969 30.674 29.700 0.007 0.000 0.934 71 E HN 0.687 nan 8.360 nan 0.000 0.452 72 G N 2.402 111.193 108.800 -0.017 0.000 2.634 72 G HA2 0.461 4.420 3.960 -0.000 0.000 0.255 72 G HA3 0.461 4.420 3.960 -0.000 0.000 0.255 72 G C 0.224 175.112 174.900 -0.020 0.000 1.205 72 G CA -0.245 44.840 45.100 -0.025 0.000 0.884 72 G HN 0.632 nan 8.290 nan 0.000 0.549 73 G N -1.200 107.588 108.800 -0.021 0.000 2.795 73 G HA2 0.413 4.372 3.960 -0.000 0.000 0.267 73 G HA3 0.413 4.372 3.960 -0.000 0.000 0.267 73 G C 0.111 174.999 174.900 -0.021 0.000 1.362 73 G CA -0.134 44.956 45.100 -0.017 0.000 1.048 73 G HN 0.400 nan 8.290 nan 0.000 0.547 74 D N -0.946 119.443 120.400 -0.019 0.000 2.183 74 D HA 0.104 4.743 4.640 -0.000 0.000 0.203 74 D C 1.644 177.930 176.300 -0.023 0.000 0.969 74 D CA 1.592 55.580 54.000 -0.020 0.000 0.842 74 D CB 0.203 40.992 40.800 -0.018 0.000 0.957 74 D HN 0.491 nan 8.370 nan 0.000 0.484 75 T N -3.522 111.019 114.554 -0.021 0.000 2.888 75 T HA 0.352 4.701 4.350 -0.000 0.000 0.288 75 T C 0.847 175.535 174.700 -0.019 0.000 1.063 75 T CA -0.929 61.158 62.100 -0.021 0.000 1.010 75 T CB 2.254 71.110 68.868 -0.020 0.000 1.214 75 T HN -0.201 nan 8.240 nan 0.000 0.533 76 R N -0.080 120.411 120.500 -0.016 0.000 2.091 76 R HA -0.097 4.242 4.340 -0.000 0.000 0.238 76 R C 2.322 178.623 176.300 0.002 0.000 1.136 76 R CA 1.760 57.852 56.100 -0.013 0.000 0.959 76 R CB -0.940 29.354 30.300 -0.010 0.000 0.856 76 R HN 0.790 nan 8.270 nan 0.000 0.437 77 A N 0.666 123.498 122.820 0.020 0.000 1.897 77 A HA -0.117 4.203 4.320 -0.000 0.000 0.215 77 A C 1.993 179.591 177.584 0.023 0.000 1.181 77 A CA 1.022 53.085 52.037 0.043 0.000 0.620 77 A CB -0.446 18.601 19.000 0.080 0.000 0.821 77 A HN 0.381 nan 8.150 nan 0.000 0.443 78 E N 0.166 120.370 120.200 0.007 0.000 2.049 78 E HA -0.174 4.175 4.350 -0.000 0.000 0.198 78 E C 2.341 178.939 176.600 -0.004 0.000 1.007 78 E CA 1.560 57.960 56.400 -0.000 0.000 0.809 78 E CB -0.183 29.512 29.700 -0.009 0.000 0.749 78 E HN 0.535 nan 8.360 nan 0.000 0.450 79 S N 0.756 116.450 115.700 -0.010 0.000 2.365 79 S HA -0.196 4.274 4.470 -0.000 0.000 0.225 79 S C 1.849 176.439 174.600 -0.015 0.000 1.039 79 S CA 1.140 59.330 58.200 -0.017 0.000 1.033 79 S CB -0.326 62.858 63.200 -0.028 0.000 0.887 79 S HN 0.193 nan 8.310 nan 0.000 0.447 80 L N 1.916 123.132 121.223 -0.011 0.000 2.056 80 L HA 0.024 4.364 4.340 -0.000 0.000 0.207 80 L C 2.051 178.917 176.870 -0.007 0.000 1.078 80 L CA 1.844 56.676 54.840 -0.013 0.000 0.749 80 L CB -0.833 41.222 42.059 -0.006 0.000 0.901 80 L HN 0.145 nan 8.230 nan 0.000 0.433 81 K N -0.154 120.248 120.400 0.005 0.000 1.977 81 K HA -0.255 4.064 4.320 -0.000 0.000 0.218 81 K C 2.148 178.748 176.600 -0.001 0.000 1.051 81 K CA 2.114 58.405 56.287 0.007 0.000 0.953 81 K CB -0.170 32.339 32.500 0.014 0.000 0.727 81 K HN 0.270 nan 8.250 nan 0.000 0.445 82 K N -0.232 120.168 120.400 -0.001 0.000 2.097 82 K HA -0.264 4.055 4.320 -0.000 0.000 0.214 82 K C 2.110 178.707 176.600 -0.006 0.000 1.052 82 K CA 1.966 58.251 56.287 -0.003 0.000 0.932 82 K CB -0.308 32.190 32.500 -0.003 0.000 0.716 82 K HN 0.314 nan 8.250 nan 0.000 0.455 83 A N 0.956 123.768 122.820 -0.013 0.000 1.930 83 A HA -0.098 4.222 4.320 -0.000 0.000 0.217 83 A C 2.123 179.695 177.584 -0.021 0.000 1.175 83 A CA 1.115 53.140 52.037 -0.021 0.000 0.627 83 A CB -0.496 18.483 19.000 -0.035 0.000 0.815 83 A HN 0.190 nan 8.150 nan 0.000 0.443 84 L N -0.346 120.866 121.223 -0.018 0.000 2.127 84 L HA -0.171 4.169 4.340 -0.000 0.000 0.211 84 L C 2.185 179.048 176.870 -0.011 0.000 1.089 84 L CA 1.035 55.865 54.840 -0.016 0.000 0.757 84 L CB -0.414 41.636 42.059 -0.014 0.000 0.899 84 L HN 0.269 nan 8.230 nan 0.000 0.434 85 E N -0.236 119.959 120.200 -0.007 0.000 2.463 85 E HA -0.141 4.209 4.350 -0.000 0.000 0.201 85 E C 1.517 178.116 176.600 -0.002 0.000 1.045 85 E CA 0.758 57.156 56.400 -0.004 0.000 0.872 85 E CB 0.072 29.772 29.700 -0.001 0.000 0.797 85 E HN 0.268 nan 8.360 nan 0.000 0.538 86 L N 0.102 121.323 121.223 -0.004 0.000 2.728 86 L HA 0.167 4.506 4.340 -0.000 0.000 0.238 86 L C -0.042 176.829 176.870 0.001 0.000 1.143 86 L CA 0.051 54.891 54.840 -0.000 0.000 0.937 86 L CB 0.499 42.557 42.059 -0.002 0.000 1.225 86 L HN -0.117 nan 8.230 nan 0.000 0.507 87 I N 0.115 120.684 120.570 -0.002 0.000 2.362 87 I HA 0.245 4.414 4.170 -0.000 0.000 0.289 87 I C 0.435 176.554 176.117 0.003 0.000 0.994 87 I CA -0.224 61.077 61.300 0.003 0.000 1.158 87 I CB 1.474 39.471 38.000 -0.004 0.000 1.315 87 I HN 0.111 nan 8.210 nan 0.000 0.451 88 D N 2.107 122.514 120.400 0.012 0.000 2.449 88 D HA -0.018 4.622 4.640 -0.000 0.000 0.210 88 D C 0.700 177.003 176.300 0.005 0.000 1.094 88 D CA -0.054 53.949 54.000 0.005 0.000 0.846 88 D CB 0.150 40.954 40.800 0.007 0.000 1.003 88 D HN 0.382 nan 8.370 nan 0.000 0.504 89 S N 0.115 115.832 115.700 0.028 0.000 2.563 89 S HA -0.073 4.397 4.470 -0.000 0.000 0.284 89 S C 1.236 175.826 174.600 -0.018 0.000 1.331 89 S CA -0.347 57.877 58.200 0.040 0.000 1.047 89 S CB 1.551 64.813 63.200 0.104 0.000 0.859 89 S HN 0.273 nan 8.310 nan 0.000 0.514 90 E N 1.378 121.536 120.200 -0.071 0.000 2.070 90 E HA -0.147 4.203 4.350 -0.000 0.000 0.197 90 E C -0.431 175.922 176.600 -0.412 0.000 1.004 90 E CA 0.943 57.173 56.400 -0.283 0.000 0.805 90 E CB 0.008 29.465 29.700 -0.406 0.000 0.744 90 E HN 0.737 nan 8.360 nan 0.000 0.451 91 F N -0.555 119.396 119.950 0.002 0.000 2.483 91 F HA 0.504 5.030 4.527 -0.000 0.000 0.329 91 F C -0.060 175.739 175.800 -0.002 0.000 1.064 91 F CA -0.932 57.062 58.000 -0.011 0.000 0.986 91 F CB 1.886 40.872 39.000 -0.023 0.000 1.218 91 F HN -0.261 nan 8.300 nan 0.000 0.484 92 V N 3.519 123.554 119.914 0.200 0.000 2.888 92 V HA 0.518 4.638 4.120 -0.000 0.000 0.309 92 V C -1.374 174.754 176.094 0.056 0.000 1.114 92 V CA -0.743 61.612 62.300 0.092 0.000 0.940 92 V CB 2.136 33.975 31.823 0.027 0.000 1.021 92 V HN 0.795 nan 8.190 nan 0.000 0.426 93 M N 6.681 126.286 119.600 0.009 0.000 2.167 93 M HA 0.706 5.185 4.480 -0.000 0.000 0.333 93 M C -1.870 174.375 176.300 -0.092 0.000 1.030 93 M CA -0.377 54.913 55.300 -0.016 0.000 0.963 93 M CB 1.540 34.177 32.600 0.061 0.000 1.589 93 M HN 0.498 nan 8.290 nan 0.000 0.431 94 V N 3.478 123.354 119.914 -0.063 0.000 2.547 94 V HA 0.764 4.884 4.120 -0.000 0.000 0.299 94 V C -0.435 175.618 176.094 -0.068 0.000 1.040 94 V CA -0.375 61.877 62.300 -0.080 0.000 0.913 94 V CB 1.937 33.725 31.823 -0.057 0.000 0.992 94 V HN 0.913 nan 8.190 nan 0.000 0.449 95 S N 2.018 117.666 115.700 -0.087 0.000 2.537 95 S HA 0.418 4.888 4.470 -0.000 0.000 0.270 95 S C -1.601 172.953 174.600 -0.076 0.000 1.142 95 S CA -0.874 57.286 58.200 -0.067 0.000 0.870 95 S CB 1.731 64.896 63.200 -0.059 0.000 1.112 95 S HN 0.759 nan 8.310 nan 0.000 0.466 96 D N 2.979 123.341 120.400 -0.062 0.000 2.390 96 D HA 0.131 4.770 4.640 -0.000 0.000 0.249 96 D C 1.925 178.178 176.300 -0.078 0.000 1.144 96 D CA -0.110 53.847 54.000 -0.071 0.000 0.880 96 D CB 1.402 42.162 40.800 -0.068 0.000 1.182 96 D HN 0.444 nan 8.370 nan 0.000 0.451 97 V N 1.283 121.149 119.914 -0.081 0.000 2.295 97 V HA -0.247 3.873 4.120 -0.000 0.000 0.246 97 V C 2.254 178.293 176.094 -0.092 0.000 1.049 97 V CA 1.776 64.034 62.300 -0.070 0.000 1.024 97 V CB -1.251 30.554 31.823 -0.030 0.000 0.648 97 V HN 0.585 nan 8.190 nan 0.000 0.447 98 A N 0.487 123.232 122.820 -0.125 0.000 2.104 98 A HA -0.221 4.098 4.320 -0.000 0.000 0.223 98 A C 1.855 179.365 177.584 -0.123 0.000 1.164 98 A CA 1.750 53.691 52.037 -0.160 0.000 0.659 98 A CB -0.762 18.133 19.000 -0.175 0.000 0.808 98 A HN 0.690 nan 8.150 nan 0.000 0.465 99 R N -0.009 120.441 120.500 -0.083 0.000 2.870 99 R HA 0.306 4.646 4.340 -0.000 0.000 0.254 99 R C 0.749 177.030 176.300 -0.033 0.000 1.392 99 R CA -0.181 55.889 56.100 -0.050 0.000 1.322 99 R CB 0.586 30.868 30.300 -0.030 0.000 1.205 99 R HN 0.292 nan 8.270 nan 0.000 0.597 100 V N 1.870 121.767 119.914 -0.029 0.000 2.302 100 V HA -0.116 4.004 4.120 -0.000 0.000 0.243 100 V C 1.404 177.534 176.094 0.060 0.000 1.036 100 V CA 1.038 63.346 62.300 0.014 0.000 1.020 100 V CB -0.181 31.648 31.823 0.010 0.000 0.657 100 V HN 0.593 nan 8.190 nan 0.000 0.453 101 L N 1.366 122.630 121.223 0.069 0.000 2.968 101 L HA 0.234 4.574 4.340 -0.000 0.000 0.235 101 L C -0.105 176.832 176.870 0.112 0.000 1.323 101 L CA -0.264 54.641 54.840 0.108 0.000 1.159 101 L CB 0.287 42.409 42.059 0.104 0.000 1.523 101 L HN 0.114 nan 8.230 nan 0.000 0.468 102 V N 0.654 120.631 119.914 0.105 0.000 2.485 102 V HA -0.028 4.092 4.120 -0.000 0.000 0.287 102 V C 0.998 177.272 176.094 0.301 0.000 1.022 102 V CA -0.011 62.390 62.300 0.167 0.000 1.067 102 V CB 0.913 32.829 31.823 0.155 0.000 0.967 102 V HN 0.624 nan 8.190 nan 0.000 0.479 103 S N 4.535 120.381 115.700 0.244 0.000 2.592 103 S HA 0.244 4.714 4.470 -0.000 0.000 0.271 103 S C 1.004 175.660 174.600 0.093 0.000 1.326 103 S CA -0.410 57.910 58.200 0.200 0.000 1.024 103 S CB 1.315 64.574 63.200 0.099 0.000 0.921 103 S HN 0.680 nan 8.310 nan 0.000 0.527 104 K N 2.454 122.690 120.400 -0.273 0.000 2.063 104 K HA -0.190 4.129 4.320 -0.000 0.000 0.208 104 K C 1.942 178.390 176.600 -0.252 0.000 1.048 104 K CA 1.905 57.693 56.287 -0.831 0.000 0.928 104 K CB -0.816 31.166 32.500 -0.864 0.000 0.713 104 K HN 0.735 nan 8.250 nan 0.000 0.442 105 N N 0.678 119.311 118.700 -0.113 0.000 2.064 105 N HA -0.254 4.486 4.740 -0.000 0.000 0.200 105 N C 1.775 177.297 175.510 0.022 0.000 1.028 105 N CA 2.193 55.227 53.050 -0.027 0.000 0.880 105 N CB -0.403 38.081 38.487 -0.005 0.000 1.062 105 N HN 0.330 nan 8.380 nan 0.000 0.454 106 L N 0.080 121.339 121.223 0.059 0.000 2.083 106 L HA -0.082 4.258 4.340 -0.000 0.000 0.209 106 L C 2.382 179.318 176.870 0.109 0.000 1.083 106 L CA 1.302 56.192 54.840 0.084 0.000 0.752 106 L CB -0.662 41.462 42.059 0.107 0.000 0.899 106 L HN 0.188 nan 8.230 nan 0.000 0.433 107 F N 0.490 120.446 119.950 0.011 0.000 2.134 107 F HA -0.246 4.280 4.527 -0.000 0.000 0.299 107 F C 2.070 177.870 175.800 -0.000 0.000 1.097 107 F CA 1.983 60.009 58.000 0.044 0.000 1.264 107 F CB -0.296 38.752 39.000 0.081 0.000 1.001 107 F HN 0.182 nan 8.300 nan 0.000 0.479 108 D N 0.047 120.496 120.400 0.082 0.000 2.144 108 D HA -0.137 4.503 4.640 -0.000 0.000 0.199 108 D C 2.405 178.658 176.300 -0.079 0.000 0.984 108 D CA 0.953 54.951 54.000 -0.004 0.000 0.834 108 D CB -0.325 40.494 40.800 0.032 0.000 0.955 108 D HN 0.322 nan 8.370 nan 0.000 0.465 109 R N 0.012 120.486 120.500 -0.043 0.000 2.096 109 R HA -0.030 4.310 4.340 -0.000 0.000 0.235 109 R C 2.452 178.723 176.300 -0.049 0.000 1.127 109 R CA 0.464 56.552 56.100 -0.020 0.000 0.968 109 R CB -0.267 30.044 30.300 0.018 0.000 0.861 109 R HN 0.250 nan 8.270 nan 0.000 0.440 110 L N 0.173 121.318 121.223 -0.130 0.000 2.027 110 L HA -0.149 4.190 4.340 -0.000 0.000 0.206 110 L C 2.430 179.149 176.870 -0.252 0.000 1.074 110 L CA 0.868 55.609 54.840 -0.166 0.000 0.745 110 L CB -0.231 41.690 42.059 -0.229 0.000 0.898 110 L HN 0.201 nan 8.230 nan 0.000 0.433 111 I N 0.517 120.848 120.570 -0.398 0.000 2.617 111 I HA -0.198 3.972 4.170 -0.000 0.000 0.256 111 I C 2.258 178.230 176.117 -0.241 0.000 1.167 111 I CA 1.143 62.211 61.300 -0.388 0.000 1.469 111 I CB -0.310 37.390 38.000 -0.500 0.000 1.098 111 I HN 0.480 nan 8.210 nan 0.000 0.436 112 E N -0.463 119.634 120.200 -0.173 0.000 2.516 112 E HA -0.123 4.227 4.350 -0.000 0.000 0.199 112 E C 0.643 177.159 176.600 -0.141 0.000 1.069 112 E CA 0.552 56.879 56.400 -0.121 0.000 0.876 112 E CB -0.160 29.498 29.700 -0.069 0.000 0.843 112 E HN 0.416 nan 8.360 nan 0.000 0.530 113 N N 0.677 119.272 118.700 -0.176 0.000 2.351 113 N HA 0.047 4.787 4.740 -0.000 0.000 0.254 113 N C 0.745 176.053 175.510 -0.337 0.000 1.241 113 N CA -0.076 52.806 53.050 -0.280 0.000 0.883 113 N CB 0.762 39.126 38.487 -0.206 0.000 1.202 113 N HN 0.157 nan 8.380 nan 0.000 0.512 114 L N 0.861 121.907 121.223 -0.295 0.000 2.261 114 L HA -0.063 4.277 4.340 -0.000 0.000 0.216 114 L C 0.990 177.697 176.870 -0.273 0.000 1.114 114 L CA 1.920 56.554 54.840 -0.344 0.000 0.777 114 L CB 0.059 41.844 42.059 -0.456 0.000 0.910 114 L HN -0.001 nan 8.230 nan 0.000 0.440 115 D N -1.560 118.694 120.400 -0.243 0.000 2.423 115 D HA -0.004 4.636 4.640 -0.000 0.000 0.212 115 D C 1.888 178.068 176.300 -0.198 0.000 1.060 115 D CA 0.211 54.119 54.000 -0.153 0.000 0.872 115 D CB 0.219 40.951 40.800 -0.114 0.000 1.012 115 D HN 0.308 nan 8.370 nan 0.000 0.503 116 K N 0.649 120.824 120.400 -0.376 0.000 2.211 116 K HA 0.013 4.332 4.320 -0.000 0.000 0.204 116 K C 1.014 177.458 176.600 -0.259 0.000 1.047 116 K CA 0.766 56.759 56.287 -0.490 0.000 0.935 116 K CB 0.423 32.217 32.500 -1.178 0.000 0.728 116 K HN 0.062 nan 8.250 nan 0.000 0.452 117 A N 0.118 122.847 122.820 -0.151 0.000 2.791 117 A HA 0.273 4.592 4.320 -0.000 0.000 0.309 117 A C -0.612 176.977 177.584 0.008 0.000 1.200 117 A CA -0.594 51.435 52.037 -0.013 0.000 0.635 117 A CB 0.456 19.514 19.000 0.096 0.000 1.393 117 A HN -0.098 nan 8.150 nan 0.000 0.557 118 D N -0.840 119.570 120.400 0.017 0.000 2.301 118 D HA 0.183 4.823 4.640 -0.000 0.000 0.206 118 D C 0.125 176.433 176.300 0.013 0.000 0.979 118 D CA 1.295 55.305 54.000 0.016 0.000 0.874 118 D CB 0.597 41.393 40.800 -0.008 0.000 0.968 118 D HN 0.569 nan 8.370 nan 0.000 0.510 119 C N 1.322 120.614 119.300 -0.014 0.000 2.686 119 C HA 0.589 5.049 4.460 -0.000 0.000 0.318 119 C C -1.622 173.337 174.990 -0.052 0.000 1.160 119 C CA -0.856 58.139 59.018 -0.038 0.000 1.396 119 C CB 0.434 28.126 27.740 -0.081 0.000 1.924 119 C HN 0.020 nan 8.230 nan 0.000 0.471 120 I N 4.625 125.170 120.570 -0.043 0.000 2.433 120 I HA 0.610 4.780 4.170 -0.000 0.000 0.292 120 I C 0.160 176.239 176.117 -0.063 0.000 1.001 120 I CA -0.031 61.263 61.300 -0.010 0.000 1.119 120 I CB 1.165 39.170 38.000 0.008 0.000 1.289 120 I HN 0.800 nan 8.210 nan 0.000 0.438 121 T N 6.569 121.063 114.554 -0.100 0.000 2.952 121 T HA 0.547 4.897 4.350 -0.000 0.000 0.305 121 T C -2.889 171.791 174.700 -0.033 0.000 1.064 121 T CA -1.452 60.590 62.100 -0.097 0.000 1.008 121 T CB 2.221 70.987 68.868 -0.170 0.000 1.078 121 T HN 0.230 nan 8.240 nan 0.000 0.459 122 P HA 0.525 nan 4.420 nan 0.000 0.271 122 P C -1.449 175.894 177.300 0.071 0.000 1.216 122 P CA -0.199 62.925 63.100 0.039 0.000 0.776 122 P CB 0.724 32.448 31.700 0.041 0.000 0.881 123 A N 3.086 125.958 122.820 0.085 0.000 2.572 123 A HA 0.782 5.102 4.320 -0.000 0.000 0.295 123 A C -1.624 175.983 177.584 0.039 0.000 1.072 123 A CA -0.581 51.512 52.037 0.093 0.000 0.691 123 A CB 1.006 20.115 19.000 0.181 0.000 1.291 123 A HN 0.412 nan 8.150 nan 0.000 0.404 124 L N 1.040 122.277 121.223 0.023 0.000 2.370 124 L HA 0.533 4.873 4.340 -0.000 0.000 0.266 124 L C 0.201 177.062 176.870 -0.015 0.000 1.002 124 L CA -0.658 54.184 54.840 0.004 0.000 0.818 124 L CB 2.242 44.310 42.059 0.015 0.000 1.325 124 L HN 0.777 nan 8.230 nan 0.000 0.418 125 K N 0.446 120.830 120.400 -0.026 0.000 2.118 125 K HA 0.620 4.940 4.320 -0.000 0.000 0.240 125 K C -1.092 175.497 176.600 -0.018 0.000 1.035 125 K CA -0.521 55.744 56.287 -0.036 0.000 0.899 125 K CB 1.397 33.871 32.500 -0.043 0.000 1.085 125 K HN 0.223 nan 8.250 nan 0.000 0.498 126 V N 1.202 121.105 119.914 -0.019 0.000 2.577 126 V HA 0.289 4.408 4.120 -0.000 0.000 0.303 126 V C -0.083 176.006 176.094 -0.008 0.000 1.042 126 V CA -0.440 61.856 62.300 -0.006 0.000 0.872 126 V CB 1.517 33.340 31.823 0.000 0.000 0.998 126 V HN 0.953 nan 8.190 nan 0.000 0.423 127 A N 3.165 125.984 122.820 -0.003 0.000 2.252 127 A HA 0.296 4.616 4.320 -0.000 0.000 0.213 127 A C 0.508 178.092 177.584 0.000 0.000 1.188 127 A CA 0.061 52.096 52.037 -0.003 0.000 0.863 127 A CB -0.132 18.867 19.000 -0.002 0.000 0.893 127 A HN 0.808 nan 8.150 nan 0.000 0.495 128 D N 0.462 120.864 120.400 0.005 0.000 2.313 128 D HA 0.378 5.017 4.640 -0.000 0.000 0.247 128 D C -0.011 176.294 176.300 0.008 0.000 1.094 128 D CA 0.168 54.172 54.000 0.007 0.000 0.925 128 D CB 0.548 41.354 40.800 0.011 0.000 1.188 128 D HN 0.004 nan 8.370 nan 0.000 0.430 129 T N 1.726 116.285 114.554 0.008 0.000 2.866 129 T HA 0.116 4.466 4.350 -0.000 0.000 0.293 129 T C -0.009 174.702 174.700 0.018 0.000 1.005 129 T CA 0.103 62.210 62.100 0.012 0.000 1.162 129 T CB 0.012 68.886 68.868 0.010 0.000 0.968 129 T HN 0.266 nan 8.240 nan 0.000 0.530 130 T N 5.004 119.573 114.554 0.025 0.000 2.797 130 T HA 0.540 4.890 4.350 -0.000 0.000 0.279 130 T C -0.055 174.679 174.700 0.057 0.000 0.991 130 T CA -0.793 61.331 62.100 0.041 0.000 0.979 130 T CB 0.763 69.658 68.868 0.044 0.000 0.943 130 T HN 0.366 nan 8.240 nan 0.000 0.444 131 L N 3.273 124.534 121.223 0.063 0.000 2.298 131 L HA 0.496 4.836 4.340 -0.000 0.000 0.284 131 L C -0.693 176.249 176.870 0.121 0.000 1.013 131 L CA -0.940 53.944 54.840 0.074 0.000 0.824 131 L CB 0.991 43.068 42.059 0.030 0.000 1.221 131 L HN 0.598 nan 8.230 nan 0.000 0.418 132 F N 4.470 124.421 119.950 0.003 0.000 2.405 132 F HA 0.193 4.720 4.527 -0.000 0.000 0.358 132 F C 0.662 176.465 175.800 0.004 0.000 1.151 132 F CA -0.007 57.996 58.000 0.005 0.000 1.161 132 F CB -0.050 38.953 39.000 0.005 0.000 1.245 132 F HN 0.559 nan 8.300 nan 0.000 0.545 133 D N 4.905 125.060 120.400 -0.409 0.000 2.848 133 D HA -0.261 4.379 4.640 -0.000 0.000 0.245 133 D C 0.258 176.487 176.300 -0.118 0.000 1.122 133 D CA 1.015 54.827 54.000 -0.313 0.000 0.769 133 D CB -0.896 39.663 40.800 -0.401 0.000 1.025 133 D HN 0.835 nan 8.370 nan 0.000 0.423 134 N N -0.461 118.194 118.700 -0.075 0.000 2.690 134 N HA -0.246 4.493 4.740 -0.000 0.000 0.249 134 N C -0.394 175.115 175.510 -0.003 0.000 1.125 134 N CA 1.573 54.604 53.050 -0.032 0.000 0.794 134 N CB -0.327 38.139 38.487 -0.035 0.000 1.152 134 N HN 0.602 nan 8.380 nan 0.000 0.571 135 E N -0.341 119.871 120.200 0.021 0.000 2.199 135 E HA 0.587 4.937 4.350 -0.000 0.000 0.265 135 E C -0.183 176.461 176.600 0.074 0.000 0.882 135 E CA -0.532 55.898 56.400 0.051 0.000 0.759 135 E CB 1.571 31.315 29.700 0.073 0.000 1.148 135 E HN 0.300 nan 8.360 nan 0.000 0.412 136 A N 3.614 126.465 122.820 0.051 0.000 2.520 136 A HA 0.280 4.600 4.320 -0.000 0.000 0.235 136 A C -0.449 177.167 177.584 0.053 0.000 1.065 136 A CA 0.133 52.198 52.037 0.046 0.000 0.764 136 A CB 0.240 19.256 19.000 0.027 0.000 1.002 136 A HN 0.474 nan 8.150 nan 0.000 0.502 137 L N 0.632 121.883 121.223 0.047 0.000 2.388 137 L HA 0.318 4.658 4.340 -0.000 0.000 0.264 137 L C -0.090 176.786 176.870 0.010 0.000 0.998 137 L CA -0.292 54.567 54.840 0.030 0.000 0.817 137 L CB 2.153 44.238 42.059 0.043 0.000 1.338 137 L HN 0.714 nan 8.230 nan 0.000 0.414 138 Q N 3.382 123.178 119.800 -0.007 0.000 2.337 138 Q HA 0.046 4.386 4.340 -0.000 0.000 0.255 138 Q C 1.076 177.065 176.000 -0.019 0.000 1.205 138 Q CA 0.083 55.878 55.803 -0.014 0.000 0.902 138 Q CB 0.549 29.273 28.738 -0.022 0.000 1.433 138 Q HN 0.600 nan 8.270 nan 0.000 0.471 139 R N 1.875 122.368 120.500 -0.011 0.000 2.154 139 R HA -0.225 4.115 4.340 -0.000 0.000 0.248 139 R C 0.550 176.833 176.300 -0.028 0.000 1.155 139 R CA 1.754 57.846 56.100 -0.013 0.000 0.979 139 R CB -0.007 30.289 30.300 -0.006 0.000 0.869 139 R HN 0.311 nan 8.270 nan 0.000 0.452 140 E N 0.974 121.154 120.200 -0.033 0.000 2.204 140 E HA -0.061 4.289 4.350 -0.000 0.000 0.194 140 E C 1.288 177.849 176.600 -0.065 0.000 0.989 140 E CA 1.110 57.482 56.400 -0.046 0.000 0.824 140 E CB 0.119 29.793 29.700 -0.043 0.000 0.756 140 E HN 0.400 nan 8.360 nan 0.000 0.477 141 K N 0.008 120.371 120.400 -0.062 0.000 2.487 141 K HA 0.124 4.444 4.320 -0.000 0.000 0.192 141 K C 0.184 176.731 176.600 -0.089 0.000 1.027 141 K CA 0.151 56.390 56.287 -0.080 0.000 1.054 141 K CB 0.388 32.846 32.500 -0.070 0.000 0.824 141 K HN 0.171 nan 8.250 nan 0.000 0.510 142 I N 1.247 121.773 120.570 -0.073 0.000 2.428 142 I HA 0.100 4.270 4.170 -0.000 0.000 0.296 142 I C -0.127 175.943 176.117 -0.077 0.000 0.985 142 I CA -0.330 60.932 61.300 -0.063 0.000 1.260 142 I CB 1.172 39.154 38.000 -0.030 0.000 1.389 142 I HN -0.190 nan 8.210 nan 0.000 0.484 143 K N 6.315 126.673 120.400 -0.070 0.000 2.471 143 K HA 0.539 4.858 4.320 -0.000 0.000 0.252 143 K C -1.428 175.171 176.600 -0.002 0.000 0.938 143 K CA -0.642 55.607 56.287 -0.063 0.000 0.796 143 K CB 1.750 34.172 32.500 -0.129 0.000 1.161 143 K HN 0.449 nan 8.250 nan 0.000 0.425 144 L N 5.270 126.500 121.223 0.013 0.000 2.264 144 L HA 0.399 4.739 4.340 -0.000 0.000 0.289 144 L C -0.310 176.592 176.870 0.053 0.000 1.044 144 L CA -0.834 54.028 54.840 0.035 0.000 0.807 144 L CB 0.744 42.823 42.059 0.033 0.000 1.192 144 L HN 0.441 nan 8.230 nan 0.000 0.425 145 I N 3.534 124.142 120.570 0.063 0.000 2.336 145 I HA 0.337 4.507 4.170 -0.000 0.000 0.292 145 I C 0.329 176.475 176.117 0.049 0.000 0.991 145 I CA -0.195 61.151 61.300 0.076 0.000 1.227 145 I CB 1.528 39.582 38.000 0.090 0.000 1.366 145 I HN 0.735 nan 8.210 nan 0.000 0.466 146 Q N 2.994 122.820 119.800 0.044 0.000 3.083 146 Q HA 0.671 5.011 4.340 -0.000 0.000 0.197 146 Q C -0.613 175.398 176.000 0.018 0.000 1.107 146 Q CA -0.656 55.165 55.803 0.029 0.000 0.675 146 Q CB 1.526 30.285 28.738 0.035 0.000 3.807 146 Q HN 0.637 nan 8.270 nan 0.000 0.357 147 T N 0.738 115.304 114.554 0.021 0.000 2.893 147 T HA 0.311 4.661 4.350 -0.000 0.000 0.337 147 T C -2.739 171.984 174.700 0.039 0.000 1.587 147 T CA -0.890 61.219 62.100 0.015 0.000 1.066 147 T CB 1.562 70.429 68.868 -0.002 0.000 1.414 147 T HN 0.225 nan 8.240 nan 0.000 0.488 148 P HA 0.269 nan 4.420 nan 0.000 0.272 148 P C -1.021 176.286 177.300 0.013 0.000 1.254 148 P CA -0.273 62.849 63.100 0.037 0.000 0.795 148 P CB 0.362 32.118 31.700 0.093 0.000 1.022 149 Q N 0.222 120.017 119.800 -0.008 0.000 2.305 149 Q HA 0.554 4.894 4.340 -0.000 0.000 0.271 149 Q C -0.851 175.132 176.000 -0.027 0.000 1.046 149 Q CA -0.575 55.211 55.803 -0.028 0.000 0.798 149 Q CB 1.842 30.555 28.738 -0.043 0.000 1.286 149 Q HN 0.330 nan 8.270 nan 0.000 0.435 150 I N 1.221 121.768 120.570 -0.039 0.000 2.385 150 I HA 0.491 4.660 4.170 -0.000 0.000 0.294 150 I C -0.166 175.958 176.117 0.013 0.000 0.988 150 I CA -0.419 60.866 61.300 -0.026 0.000 1.265 150 I CB 1.533 39.474 38.000 -0.098 0.000 1.388 150 I HN 0.500 nan 8.210 nan 0.000 0.480 151 S N 3.930 119.673 115.700 0.071 0.000 2.564 151 S HA 0.406 4.875 4.470 -0.000 0.000 0.274 151 S C -0.706 173.982 174.600 0.146 0.000 1.124 151 S CA -0.970 57.274 58.200 0.073 0.000 0.869 151 S CB 2.060 65.263 63.200 0.004 0.000 1.105 151 S HN 0.428 nan 8.310 nan 0.000 0.472 152 K N 1.772 122.221 120.400 0.081 0.000 2.310 152 K HA 0.279 4.599 4.320 -0.000 0.000 0.290 152 K C 1.099 177.652 176.600 -0.078 0.000 1.077 152 K CA 0.068 56.319 56.287 -0.061 0.000 0.922 152 K CB 0.102 32.529 32.500 -0.122 0.000 1.057 152 K HN 0.616 nan 8.250 nan 0.000 0.479 153 T N 2.590 117.092 114.554 -0.087 0.000 2.602 153 T HA -0.296 4.054 4.350 -0.000 0.000 0.264 153 T C 1.597 176.259 174.700 -0.063 0.000 1.085 153 T CA 1.542 63.606 62.100 -0.061 0.000 1.164 153 T CB -0.088 68.742 68.868 -0.063 0.000 0.860 153 T HN 0.556 nan 8.240 nan 0.000 0.442 154 K N 0.144 120.492 120.400 -0.086 0.000 2.063 154 K HA -0.044 4.275 4.320 -0.000 0.000 0.208 154 K C 2.357 178.924 176.600 -0.055 0.000 1.048 154 K CA 1.241 57.486 56.287 -0.069 0.000 0.928 154 K CB -0.367 32.083 32.500 -0.085 0.000 0.713 154 K HN 0.279 nan 8.250 nan 0.000 0.442 155 L N 0.516 121.703 121.223 -0.061 0.000 2.109 155 L HA -0.156 4.184 4.340 -0.000 0.000 0.207 155 L C 2.267 179.108 176.870 -0.048 0.000 1.086 155 L CA 0.473 55.283 54.840 -0.051 0.000 0.760 155 L CB -0.168 41.859 42.059 -0.053 0.000 0.910 155 L HN 0.131 nan 8.230 nan 0.000 0.437 156 L N -0.567 120.628 121.223 -0.047 0.000 2.056 156 L HA -0.193 4.147 4.340 -0.000 0.000 0.207 156 L C 2.439 179.293 176.870 -0.026 0.000 1.078 156 L CA 1.727 56.540 54.840 -0.044 0.000 0.749 156 L CB -0.505 41.531 42.059 -0.039 0.000 0.901 156 L HN 0.104 nan 8.230 nan 0.000 0.433 157 K N -0.394 119.993 120.400 -0.022 0.000 2.032 157 K HA -0.271 4.048 4.320 -0.000 0.000 0.209 157 K C 2.203 178.802 176.600 -0.002 0.000 1.048 157 K CA 1.945 58.226 56.287 -0.011 0.000 0.927 157 K CB -0.174 32.316 32.500 -0.016 0.000 0.712 157 K HN 0.228 nan 8.250 nan 0.000 0.441 158 K N 0.918 121.313 120.400 -0.009 0.000 2.097 158 K HA -0.065 4.255 4.320 -0.000 0.000 0.205 158 K C 1.921 178.528 176.600 0.013 0.000 1.050 158 K CA 1.192 57.479 56.287 -0.001 0.000 0.938 158 K CB -0.127 32.367 32.500 -0.011 0.000 0.718 158 K HN 0.108 nan 8.250 nan 0.000 0.442 159 A N 0.528 123.345 122.820 -0.004 0.000 2.076 159 A HA -0.049 4.270 4.320 -0.000 0.000 0.220 159 A C 1.549 179.184 177.584 0.085 0.000 1.160 159 A CA 1.205 53.237 52.037 -0.008 0.000 0.653 159 A CB -0.396 18.546 19.000 -0.098 0.000 0.801 159 A HN 0.357 nan 8.150 nan 0.000 0.455 160 L N -1.187 120.085 121.223 0.082 0.000 2.910 160 L HA 0.165 4.505 4.340 -0.000 0.000 0.252 160 L C 1.237 178.155 176.870 0.080 0.000 1.195 160 L CA -0.085 54.831 54.840 0.126 0.000 1.003 160 L CB 0.189 42.306 42.059 0.098 0.000 1.328 160 L HN 0.146 nan 8.230 nan 0.000 0.540 161 D N 0.606 121.043 120.400 0.062 0.000 2.084 161 D HA -0.174 4.465 4.640 -0.000 0.000 0.194 161 D C 2.011 178.333 176.300 0.035 0.000 0.990 161 D CA 1.712 55.735 54.000 0.038 0.000 0.826 161 D CB 0.449 41.266 40.800 0.028 0.000 0.971 161 D HN 0.328 nan 8.370 nan 0.000 0.453 162 Q N -0.537 119.290 119.800 0.046 0.000 2.225 162 Q HA 0.050 4.390 4.340 -0.000 0.000 0.193 162 Q C 0.722 176.727 176.000 0.008 0.000 0.990 162 Q CA -0.156 55.661 55.803 0.024 0.000 0.841 162 Q CB -0.695 28.056 28.738 0.021 0.000 0.941 162 Q HN 0.111 nan 8.270 nan 0.000 0.516 163 N N 1.218 119.924 118.700 0.010 0.000 2.492 163 N HA 0.041 4.780 4.740 -0.000 0.000 0.262 163 N C -0.339 175.098 175.510 -0.123 0.000 1.202 163 N CA 0.386 53.364 53.050 -0.119 0.000 0.926 163 N CB 0.542 38.879 38.487 -0.251 0.000 1.078 163 N HN 0.189 nan 8.380 nan 0.000 0.454 164 L N 2.300 123.417 121.223 -0.177 0.000 3.267 164 L HA 0.291 4.631 4.340 -0.000 0.000 0.289 164 L C 0.862 177.647 176.870 -0.143 0.000 1.260 164 L CA -0.128 54.657 54.840 -0.092 0.000 1.034 164 L CB 0.433 42.469 42.059 -0.038 0.000 1.413 164 L HN 0.430 nan 8.230 nan 0.000 0.594 165 E N 0.372 120.376 120.200 -0.327 0.000 2.447 165 E HA 0.153 4.502 4.350 -0.000 0.000 0.195 165 E C 0.319 176.811 176.600 -0.181 0.000 1.028 165 E CA 0.028 56.277 56.400 -0.251 0.000 0.876 165 E CB 0.275 29.813 29.700 -0.271 0.000 0.885 165 E HN 0.267 nan 8.360 nan 0.000 0.500 166 F N 1.796 121.745 119.950 -0.002 0.000 2.572 166 F HA -0.079 4.447 4.527 -0.000 0.000 0.370 166 F C 2.085 177.883 175.800 -0.004 0.000 1.103 166 F CA 0.413 58.413 58.000 -0.001 0.000 1.286 166 F CB 0.643 39.641 39.000 -0.003 0.000 1.105 166 F HN -0.100 nan 8.300 nan 0.000 0.583 167 T N -2.219 112.454 114.554 0.199 0.000 3.014 167 T HA -0.018 4.332 4.350 -0.000 0.000 0.263 167 T C 0.096 174.841 174.700 0.075 0.000 1.078 167 T CA 0.478 62.639 62.100 0.102 0.000 1.135 167 T CB -0.155 68.757 68.868 0.074 0.000 0.895 167 T HN 0.687 nan 8.240 nan 0.000 0.480 168 D N 0.127 120.573 120.400 0.077 0.000 2.570 168 D HA 0.192 4.832 4.640 -0.000 0.000 0.244 168 D C -0.630 175.660 176.300 -0.018 0.000 1.178 168 D CA -0.509 53.505 54.000 0.024 0.000 0.881 168 D CB 1.469 42.277 40.800 0.013 0.000 1.453 168 D HN -0.241 nan 8.370 nan 0.000 0.447 169 D N 0.175 120.548 120.400 -0.045 0.000 2.149 169 D HA -0.184 4.456 4.640 -0.000 0.000 0.198 169 D C 2.023 178.240 176.300 -0.137 0.000 0.990 169 D CA 2.363 56.311 54.000 -0.087 0.000 0.839 169 D CB -0.288 40.472 40.800 -0.067 0.000 0.948 169 D HN 0.499 nan 8.370 nan 0.000 0.460 170 S N 0.233 115.864 115.700 -0.116 0.000 2.348 170 S HA -0.199 4.271 4.470 -0.000 0.000 0.221 170 S C 2.150 176.657 174.600 -0.155 0.000 1.033 170 S CA 2.372 60.487 58.200 -0.142 0.000 1.010 170 S CB -1.079 62.033 63.200 -0.147 0.000 0.891 170 S HN 0.379 nan 8.310 nan 0.000 0.442 171 T N 0.310 114.785 114.554 -0.131 0.000 2.833 171 T HA 0.149 4.499 4.350 -0.000 0.000 0.269 171 T C 2.004 176.412 174.700 -0.487 0.000 1.054 171 T CA 1.241 63.250 62.100 -0.152 0.000 1.135 171 T CB -0.972 67.900 68.868 0.006 0.000 0.869 171 T HN 0.626 nan 8.240 nan 0.000 0.466 172 A N 2.222 124.584 122.820 -0.763 0.000 1.855 172 A HA 0.085 4.405 4.320 -0.000 0.000 0.215 172 A C 2.427 179.640 177.584 -0.619 0.000 1.191 172 A CA 1.334 52.593 52.037 -1.298 0.000 0.613 172 A CB -0.711 17.789 19.000 -0.833 0.000 0.829 172 A HN 0.458 nan 8.150 nan 0.000 0.442 173 I N 0.113 120.478 120.570 -0.341 0.000 2.208 173 I HA -0.268 3.902 4.170 -0.000 0.000 0.245 173 I C 2.935 178.957 176.117 -0.158 0.000 1.097 173 I CA 1.555 62.737 61.300 -0.196 0.000 1.363 173 I CB -1.581 36.338 38.000 -0.135 0.000 1.051 173 I HN 0.382 nan 8.210 nan 0.000 0.413 174 A N 0.978 123.701 122.820 -0.161 0.000 1.902 174 A HA -0.084 4.236 4.320 -0.000 0.000 0.217 174 A C 2.425 179.969 177.584 -0.066 0.000 1.181 174 A CA 1.798 53.784 52.037 -0.085 0.000 0.623 174 A CB -0.746 18.224 19.000 -0.050 0.000 0.818 174 A HN 0.416 nan 8.150 nan 0.000 0.443 175 A N -1.735 121.019 122.820 -0.109 0.000 2.239 175 A HA 0.209 4.529 4.320 -0.000 0.000 0.209 175 A C 1.692 179.280 177.584 0.006 0.000 1.171 175 A CA 0.971 53.001 52.037 -0.011 0.000 0.768 175 A CB -0.390 18.664 19.000 0.091 0.000 0.790 175 A HN 0.465 nan 8.150 nan 0.000 0.478 176 M N -1.377 118.198 119.600 -0.042 0.000 2.484 176 M HA 0.201 4.681 4.480 -0.000 0.000 0.307 176 M C 1.281 177.573 176.300 -0.014 0.000 1.149 176 M CA 0.702 55.992 55.300 -0.016 0.000 0.972 176 M CB 0.456 33.038 32.600 -0.031 0.000 1.400 176 M HN 0.623 nan 8.290 nan 0.000 0.508 177 G N 0.139 108.932 108.800 -0.011 0.000 2.284 177 G HA2 -0.224 3.736 3.960 -0.000 0.000 0.247 177 G HA3 -0.224 3.736 3.960 -0.000 0.000 0.247 177 G C 0.539 175.435 174.900 -0.007 0.000 1.012 177 G CA -0.027 45.071 45.100 -0.004 0.000 0.618 177 G HN 0.615 nan 8.290 nan 0.000 0.521 178 G N 0.321 109.107 108.800 -0.022 0.000 2.690 178 G HA2 0.395 4.355 3.960 -0.000 0.000 0.239 178 G HA3 0.395 4.355 3.960 -0.000 0.000 0.239 178 G C 0.090 174.984 174.900 -0.010 0.000 1.233 178 G CA 0.170 45.257 45.100 -0.022 0.000 0.847 178 G HN 0.391 nan 8.290 nan 0.000 0.588 179 K N 0.288 120.689 120.400 0.003 0.000 2.159 179 K HA 0.372 4.692 4.320 -0.000 0.000 0.266 179 K C -0.487 176.123 176.600 0.016 0.000 0.975 179 K CA -0.644 55.660 56.287 0.029 0.000 0.865 179 K CB 2.067 34.599 32.500 0.053 0.000 1.087 179 K HN 0.150 nan 8.250 nan 0.000 0.446 180 I N 1.793 122.370 120.570 0.013 0.000 2.441 180 I HA 0.305 4.475 4.170 -0.000 0.000 0.295 180 I C -0.272 175.802 176.117 -0.071 0.000 0.994 180 I CA -0.790 60.438 61.300 -0.121 0.000 1.144 180 I CB 1.459 39.284 38.000 -0.292 0.000 1.314 180 I HN 0.565 nan 8.210 nan 0.000 0.445 181 W N 7.243 128.337 121.300 -0.344 0.000 2.471 181 W HA 0.458 5.117 4.660 -0.000 0.000 0.318 181 W C -1.882 174.435 176.519 -0.336 0.000 1.034 181 W CA -0.697 56.519 57.345 -0.215 0.000 1.224 181 W CB 1.588 30.981 29.460 -0.111 0.000 1.335 181 W HN 0.261 nan 8.180 nan 0.000 0.452 182 F N 5.539 125.157 119.950 -0.554 0.000 2.334 182 F HA 0.286 4.813 4.527 -0.000 0.000 0.367 182 F C 0.433 175.947 175.800 -0.478 0.000 1.115 182 F CA -0.521 57.246 58.000 -0.389 0.000 1.116 182 F CB 0.788 39.603 39.000 -0.308 0.000 1.230 182 F HN -0.173 nan 8.300 nan 0.000 0.484 183 V N 2.681 122.538 119.914 -0.096 0.000 2.644 183 V HA 0.177 4.296 4.120 -0.000 0.000 0.295 183 V C 0.118 176.217 176.094 0.008 0.000 1.053 183 V CA -0.893 61.394 62.300 -0.021 0.000 0.987 183 V CB 1.723 33.593 31.823 0.077 0.000 1.006 183 V HN 0.674 nan 8.190 nan 0.000 0.472 184 E N 2.856 123.058 120.200 0.004 0.000 2.417 184 E HA 0.321 4.670 4.350 -0.000 0.000 0.261 184 E C 0.530 177.146 176.600 0.027 0.000 1.000 184 E CA 0.569 56.975 56.400 0.010 0.000 0.919 184 E CB 0.708 30.411 29.700 0.005 0.000 0.955 184 E HN 0.779 nan 8.360 nan 0.000 0.455 185 G N 3.712 112.530 108.800 0.031 0.000 2.509 185 G HA2 0.441 4.401 3.960 -0.000 0.000 0.269 185 G HA3 0.441 4.401 3.960 -0.000 0.000 0.269 185 G C -0.688 174.234 174.900 0.037 0.000 1.416 185 G CA -0.142 44.981 45.100 0.038 0.000 1.052 185 G HN 0.742 nan 8.290 nan 0.000 0.542 186 E N -2.428 117.797 120.200 0.041 0.000 2.430 186 E HA 0.353 4.703 4.350 -0.000 0.000 0.279 186 E C -0.288 176.337 176.600 0.041 0.000 1.003 186 E CA -0.782 55.642 56.400 0.041 0.000 0.801 186 E CB 1.362 31.091 29.700 0.049 0.000 1.313 186 E HN 0.147 nan 8.360 nan 0.000 0.459 187 E N 0.583 120.807 120.200 0.039 0.000 2.152 187 E HA -0.045 4.305 4.350 -0.000 0.000 0.192 187 E C 1.094 177.720 176.600 0.042 0.000 0.983 187 E CA 0.612 57.035 56.400 0.039 0.000 0.818 187 E CB -0.198 29.524 29.700 0.037 0.000 0.758 187 E HN 0.444 nan 8.360 nan 0.000 0.467 188 N N 0.576 119.305 118.700 0.049 0.000 2.443 188 N HA -0.106 4.634 4.740 -0.000 0.000 0.184 188 N C 1.092 176.633 175.510 0.052 0.000 1.037 188 N CA 0.893 53.977 53.050 0.055 0.000 0.896 188 N CB 0.143 38.672 38.487 0.071 0.000 0.959 188 N HN 0.040 nan 8.380 nan 0.000 0.442 189 A N 0.771 123.621 122.820 0.050 0.000 2.337 189 A HA 0.049 4.369 4.320 -0.000 0.000 0.227 189 A C 0.993 178.592 177.584 0.025 0.000 1.259 189 A CA -0.376 51.687 52.037 0.044 0.000 0.870 189 A CB -0.096 18.936 19.000 0.053 0.000 0.927 189 A HN 0.147 nan 8.150 nan 0.000 0.497 190 R N 0.878 121.392 120.500 0.022 0.000 2.756 190 R HA 0.086 4.426 4.340 -0.000 0.000 0.264 190 R C -0.204 176.090 176.300 -0.011 0.000 1.026 190 R CA 0.219 56.328 56.100 0.014 0.000 1.121 190 R CB 0.303 30.617 30.300 0.023 0.000 0.999 190 R HN 0.194 nan 8.270 nan 0.000 0.449 191 K N 4.204 124.591 120.400 -0.021 0.000 2.263 191 K HA 0.130 4.450 4.320 -0.000 0.000 0.272 191 K C -0.758 175.789 176.600 -0.088 0.000 1.033 191 K CA -0.730 55.521 56.287 -0.061 0.000 0.884 191 K CB 0.842 33.302 32.500 -0.066 0.000 1.107 191 K HN 0.377 nan 8.250 nan 0.000 0.460 192 L N 5.528 126.674 121.223 -0.127 0.000 2.623 192 L HA 0.069 4.408 4.340 -0.000 0.000 0.281 192 L C 0.171 176.917 176.870 -0.205 0.000 1.150 192 L CA 1.190 55.934 54.840 -0.160 0.000 0.965 192 L CB 0.085 41.993 42.059 -0.250 0.000 1.303 192 L HN 0.723 nan 8.230 nan 0.000 0.467 193 T N 3.493 117.934 114.554 -0.189 0.000 2.987 193 T HA 0.307 4.657 4.350 -0.000 0.000 0.248 193 T C 0.100 174.580 174.700 -0.365 0.000 0.997 193 T CA 0.299 62.169 62.100 -0.383 0.000 1.013 193 T CB 0.032 68.497 68.868 -0.672 0.000 1.077 193 T HN 0.221 nan 8.240 nan 0.000 0.483 194 F N 1.159 121.212 119.950 0.172 0.000 2.538 194 F HA 0.511 5.038 4.527 -0.000 0.000 0.325 194 F C 1.325 177.250 175.800 0.208 0.000 1.066 194 F CA -1.401 56.695 58.000 0.160 0.000 0.946 194 F CB 1.722 40.765 39.000 0.071 0.000 1.199 194 F HN -0.320 nan 8.300 nan 0.000 0.473 195 K N 0.677 121.204 120.400 0.211 0.000 2.071 195 K HA -0.288 4.032 4.320 -0.000 0.000 0.217 195 K C 1.474 178.177 176.600 0.170 0.000 1.054 195 K CA 2.497 58.798 56.287 0.023 0.000 0.937 195 K CB -0.137 32.317 32.500 -0.078 0.000 0.719 195 K HN 0.640 nan 8.250 nan 0.000 0.454 196 E N 0.643 120.944 120.200 0.169 0.000 2.209 196 E HA -0.174 4.176 4.350 -0.000 0.000 0.196 196 E C 1.493 178.187 176.600 0.156 0.000 0.993 196 E CA 1.268 57.748 56.400 0.132 0.000 0.819 196 E CB -0.097 29.645 29.700 0.071 0.000 0.745 196 E HN 0.290 nan 8.360 nan 0.000 0.477 197 D N 0.184 120.710 120.400 0.211 0.000 2.178 197 D HA -0.123 4.516 4.640 -0.000 0.000 0.201 197 D C 1.879 178.237 176.300 0.098 0.000 0.980 197 D CA 0.610 54.704 54.000 0.157 0.000 0.842 197 D CB -0.117 40.775 40.800 0.153 0.000 0.948 197 D HN 0.214 nan 8.370 nan 0.000 0.472 198 L N 0.674 121.967 121.223 0.117 0.000 2.013 198 L HA -0.243 4.097 4.340 -0.000 0.000 0.212 198 L C 2.235 179.167 176.870 0.102 0.000 1.073 198 L CA 1.589 56.457 54.840 0.047 0.000 0.753 198 L CB -0.371 41.763 42.059 0.126 0.000 0.890 198 L HN 0.098 nan 8.230 nan 0.000 0.432 199 K N 0.092 120.579 120.400 0.144 0.000 2.504 199 K HA -0.102 4.218 4.320 -0.000 0.000 0.195 199 K C 1.473 178.133 176.600 0.100 0.000 1.036 199 K CA 1.084 57.456 56.287 0.141 0.000 0.984 199 K CB -0.084 32.493 32.500 0.128 0.000 0.788 199 K HN 0.174 nan 8.250 nan 0.000 0.488 200 K N 0.309 120.758 120.400 0.082 0.000 2.404 200 K HA 0.223 4.543 4.320 -0.000 0.000 0.194 200 K C -0.353 176.278 176.600 0.053 0.000 1.023 200 K CA 0.018 56.344 56.287 0.065 0.000 1.094 200 K CB 0.213 32.753 32.500 0.066 0.000 0.841 200 K HN 0.099 nan 8.250 nan 0.000 0.523 201 L N 0.608 121.858 121.223 0.045 0.000 2.346 201 L HA 0.208 4.548 4.340 -0.000 0.000 0.274 201 L C -0.123 176.777 176.870 0.049 0.000 1.007 201 L CA -0.755 54.101 54.840 0.027 0.000 0.818 201 L CB 1.796 43.841 42.059 -0.023 0.000 1.284 201 L HN -0.142 nan 8.230 nan 0.000 0.424 202 D N 2.735 123.167 120.400 0.054 0.000 2.977 202 D HA 0.146 4.785 4.640 -0.000 0.000 0.241 202 D C -0.065 176.279 176.300 0.073 0.000 1.206 202 D CA 0.126 54.169 54.000 0.072 0.000 0.902 202 D CB -0.248 40.593 40.800 0.068 0.000 1.131 202 D HN 0.229 nan 8.370 nan 0.000 0.447 203 L N 1.427 122.693 121.223 0.071 0.000 2.410 203 L HA 0.242 4.582 4.340 -0.000 0.000 0.273 203 L C -1.629 175.335 176.870 0.157 0.000 1.152 203 L CA -1.746 53.112 54.840 0.030 0.000 0.855 203 L CB 0.280 42.239 42.059 -0.166 0.000 1.129 203 L HN 0.032 nan 8.230 nan 0.000 0.463 204 P HA 0.002 nan 4.420 nan 0.000 0.261 204 P C -0.249 177.125 177.300 0.123 0.000 1.183 204 P CA -0.117 62.995 63.100 0.020 0.000 0.761 204 P CB 0.290 31.916 31.700 -0.124 0.000 0.785 205 T N 3.021 117.573 114.554 -0.003 0.000 2.900 205 T HA 0.244 4.594 4.350 -0.000 0.000 0.307 205 T C -2.080 172.458 174.700 -0.270 0.000 1.065 205 T CA -1.502 60.440 62.100 -0.264 0.000 1.105 205 T CB -0.437 68.195 68.868 -0.394 0.000 0.979 205 T HN 0.236 nan 8.240 nan 0.000 0.544 206 P HA 0.154 nan 4.420 nan 0.000 0.272 206 P C 0.211 177.294 177.300 -0.362 0.000 1.223 206 P CA -0.419 62.519 63.100 -0.270 0.000 0.784 206 P CB 0.573 32.134 31.700 -0.232 0.000 0.923 207 S N 1.215 116.816 115.700 -0.164 0.000 2.576 207 S HA 0.111 4.580 4.470 -0.000 0.000 0.272 207 S C 0.358 174.953 174.600 -0.008 0.000 1.352 207 S CA -0.225 57.941 58.200 -0.057 0.000 1.021 207 S CB -0.466 62.828 63.200 0.157 0.000 0.887 207 S HN 0.303 nan 8.310 nan 0.000 0.542 208 F N 0.777 120.836 119.950 0.181 0.000 2.645 208 F HA 0.285 4.812 4.527 -0.000 0.000 0.300 208 F C 1.046 176.922 175.800 0.126 0.000 1.115 208 F CA -0.411 57.667 58.000 0.131 0.000 1.355 208 F CB 0.133 39.175 39.000 0.071 0.000 1.026 208 F HN 0.564 nan 8.300 nan 0.000 0.536 209 E N 1.233 121.613 120.200 0.300 0.000 2.373 209 E HA 0.280 4.630 4.350 -0.000 0.000 0.267 209 E C -0.473 176.205 176.600 0.131 0.000 1.032 209 E CA -0.122 56.387 56.400 0.182 0.000 0.889 209 E CB 1.583 31.412 29.700 0.215 0.000 0.984 209 E HN 0.189 nan 8.360 nan 0.000 0.425 210 I N 2.421 123.037 120.570 0.076 0.000 2.493 210 I HA 0.279 4.449 4.170 -0.000 0.000 0.298 210 I C -0.849 175.298 176.117 0.052 0.000 0.998 210 I CA -0.476 60.905 61.300 0.135 0.000 1.137 210 I CB 0.930 38.985 38.000 0.092 0.000 1.310 210 I HN 0.352 nan 8.210 nan 0.000 0.445 211 F N 3.247 123.182 119.950 -0.026 0.000 2.469 211 F HA 0.494 5.021 4.527 -0.000 0.000 0.332 211 F C 0.513 176.279 175.800 -0.057 0.000 1.103 211 F CA -0.502 57.470 58.000 -0.048 0.000 0.979 211 F CB 2.048 40.985 39.000 -0.105 0.000 1.137 211 F HN 0.212 nan 8.300 nan 0.000 0.463 212 T N 1.555 116.148 114.554 0.066 0.000 2.925 212 T HA 0.788 5.137 4.350 -0.000 0.000 0.285 212 T C -0.297 174.419 174.700 0.028 0.000 1.021 212 T CA -0.552 61.567 62.100 0.032 0.000 1.042 212 T CB 1.169 70.035 68.868 -0.003 0.000 1.037 212 T HN 0.839 nan 8.240 nan 0.000 0.481 213 G N 2.398 111.206 108.800 0.012 0.000 2.682 213 G HA2 0.561 4.521 3.960 -0.000 0.000 0.300 213 G HA3 0.561 4.521 3.960 -0.000 0.000 0.300 213 G C -1.357 173.547 174.900 0.007 0.000 1.391 213 G CA -1.010 44.092 45.100 0.003 0.000 0.990 213 G HN 0.841 nan 8.290 nan 0.000 0.501 214 N N -0.532 118.175 118.700 0.012 0.000 2.362 214 N HA 0.805 5.545 4.740 -0.000 0.000 0.299 214 N C -0.227 175.309 175.510 0.042 0.000 1.170 214 N CA -0.765 52.301 53.050 0.027 0.000 0.825 214 N CB 2.504 41.006 38.487 0.025 0.000 1.299 214 N HN 0.751 nan 8.380 nan 0.000 0.502 215 G N -0.377 108.466 108.800 0.073 0.000 2.741 215 G HA2 0.545 4.505 3.960 -0.000 0.000 0.293 215 G HA3 0.545 4.505 3.960 -0.000 0.000 0.293 215 G C -2.206 172.795 174.900 0.168 0.000 1.457 215 G CA -0.573 44.579 45.100 0.087 0.000 1.098 215 G HN 0.467 nan 8.290 nan 0.000 0.536 216 F N 1.801 121.743 119.950 -0.013 0.000 2.547 216 F HA 0.706 5.233 4.527 -0.000 0.000 0.316 216 F C -1.216 174.571 175.800 -0.023 0.000 1.121 216 F CA -0.832 57.161 58.000 -0.013 0.000 0.911 216 F CB 2.746 41.743 39.000 -0.006 0.000 1.179 216 F HN 0.449 nan 8.300 nan 0.000 0.443 217 D N 3.570 123.589 120.400 -0.636 0.000 2.859 217 D HA 0.673 5.313 4.640 -0.000 0.000 0.223 217 D C -1.779 174.136 176.300 -0.641 0.000 1.218 217 D CA -0.202 53.508 54.000 -0.484 0.000 0.850 217 D CB 2.553 43.191 40.800 -0.271 0.000 1.656 217 D HN 0.289 nan 8.370 nan 0.000 0.484 218 V N 3.102 122.726 119.914 -0.483 0.000 2.735 218 V HA 0.609 4.729 4.120 -0.000 0.000 0.310 218 V C -0.755 175.096 176.094 -0.405 0.000 1.061 218 V CA -0.705 61.394 62.300 -0.336 0.000 0.913 218 V CB 2.009 33.763 31.823 -0.116 0.000 1.005 218 V HN 0.618 nan 8.190 nan 0.000 0.428 219 H N 1.424 120.409 119.070 -0.140 0.000 2.894 219 H HA 0.455 5.011 4.556 -0.000 0.000 0.367 219 H C -0.674 174.534 175.328 -0.201 0.000 1.144 219 H CA -0.718 55.227 56.048 -0.170 0.000 1.180 219 H CB 2.354 31.984 29.762 -0.220 0.000 1.758 219 H HN 0.806 nan 8.280 nan 0.000 0.541 220 E N 2.133 122.334 120.200 0.001 0.000 2.331 220 E HA 0.231 4.581 4.350 -0.000 0.000 0.272 220 E C -0.445 176.129 176.600 -0.044 0.000 1.036 220 E CA -0.268 56.121 56.400 -0.018 0.000 0.864 220 E CB 0.948 30.649 29.700 0.001 0.000 1.035 220 E HN 0.305 nan 8.360 nan 0.000 0.408 221 F N 1.036 120.995 119.950 0.015 0.000 2.291 221 F HA 0.395 4.921 4.527 -0.001 0.000 0.305 221 F C 1.286 177.074 175.800 -0.020 0.000 1.171 221 F CA 0.523 58.518 58.000 -0.008 0.000 1.090 221 F CB 1.164 40.163 39.000 -0.001 0.000 1.436 221 F HN 0.722 nan 8.300 nan 0.000 0.509 222 G N 2.482 111.450 108.800 0.280 0.000 2.470 222 G HA2 -0.201 3.759 3.960 -0.000 0.000 0.286 222 G HA3 -0.201 3.759 3.960 -0.000 0.000 0.286 222 G C -0.916 174.027 174.900 0.071 0.000 1.115 222 G CA -0.063 45.106 45.100 0.114 0.000 1.122 222 G HN 0.641 nan 8.290 nan 0.000 0.522 223 E N 0.230 120.471 120.200 0.069 0.000 2.265 223 E HA 0.336 4.685 4.350 -0.000 0.000 0.262 223 E C 0.126 176.745 176.600 0.031 0.000 0.889 223 E CA -0.859 55.558 56.400 0.028 0.000 0.789 223 E CB 0.497 30.193 29.700 -0.007 0.000 1.221 223 E HN 0.234 nan 8.360 nan 0.000 0.414 224 N N 5.292 124.006 118.700 0.022 0.000 2.744 224 N HA 0.066 4.806 4.740 -0.000 0.000 0.290 224 N C -0.688 174.835 175.510 0.021 0.000 1.206 224 N CA 0.162 53.227 53.050 0.026 0.000 1.119 224 N CB -0.033 38.466 38.487 0.020 0.000 1.449 224 N HN 0.507 nan 8.380 nan 0.000 0.514 225 R N 0.700 121.217 120.500 0.028 0.000 2.756 225 R HA 0.567 4.906 4.340 -0.000 0.000 0.273 225 R C -3.303 173.017 176.300 0.033 0.000 1.030 225 R CA -1.392 54.718 56.100 0.018 0.000 0.887 225 R CB 0.294 30.592 30.300 -0.002 0.000 1.274 225 R HN -0.016 nan 8.270 nan 0.000 0.461 226 P HA 0.145 nan 4.420 nan 0.000 0.277 226 P C -1.161 176.145 177.300 0.009 0.000 1.240 226 P CA -0.630 62.485 63.100 0.025 0.000 0.798 226 P CB 0.554 32.255 31.700 0.002 0.000 0.979 227 L N 3.774 125.010 121.223 0.022 0.000 2.261 227 L HA 0.311 4.651 4.340 -0.000 0.000 0.289 227 L C -1.126 175.703 176.870 -0.067 0.000 1.059 227 L CA 0.102 54.932 54.840 -0.016 0.000 0.816 227 L CB -0.724 41.348 42.059 0.021 0.000 1.191 227 L HN 0.213 nan 8.230 nan 0.000 0.431 228 L N 6.834 128.008 121.223 -0.082 0.000 2.287 228 L HA 0.512 4.851 4.340 -0.000 0.000 0.287 228 L C -0.818 175.990 176.870 -0.104 0.000 1.022 228 L CA -0.429 54.359 54.840 -0.086 0.000 0.814 228 L CB 1.305 43.321 42.059 -0.070 0.000 1.217 228 L HN 0.552 nan 8.230 nan 0.000 0.420 229 L N 3.912 125.077 121.223 -0.097 0.000 2.406 229 L HA 0.501 4.841 4.340 -0.000 0.000 0.272 229 L C 0.724 177.560 176.870 -0.057 0.000 0.980 229 L CA -0.712 54.074 54.840 -0.091 0.000 0.831 229 L CB 1.848 43.853 42.059 -0.090 0.000 1.253 229 L HN 0.825 nan 8.230 nan 0.000 0.406 230 A N 2.420 125.206 122.820 -0.057 0.000 2.799 230 A HA -0.128 4.192 4.320 -0.000 0.000 0.287 230 A C 1.300 178.878 177.584 -0.011 0.000 1.484 230 A CA 1.062 53.082 52.037 -0.028 0.000 0.813 230 A CB -1.974 17.020 19.000 -0.009 0.000 1.009 230 A HN 1.849 nan 8.150 nan 0.000 0.545 231 G N -3.110 105.674 108.800 -0.025 0.000 2.283 231 G HA2 0.031 3.990 3.960 -0.000 0.000 0.280 231 G HA3 0.031 3.990 3.960 -0.000 0.000 0.280 231 G C 0.163 175.066 174.900 0.005 0.000 1.029 231 G CA 0.665 45.760 45.100 -0.009 0.000 0.840 231 G HN 1.894 nan 8.290 nan 0.000 0.505 232 V N -0.037 119.875 119.914 -0.004 0.000 2.459 232 V HA 0.436 4.556 4.120 -0.000 0.000 0.295 232 V C 0.584 176.654 176.094 -0.040 0.000 1.029 232 V CA -0.897 61.411 62.300 0.014 0.000 0.874 232 V CB 2.000 33.860 31.823 0.062 0.000 0.985 232 V HN 0.412 nan 8.190 nan 0.000 0.438 233 Q N 2.981 122.767 119.800 -0.023 0.000 2.293 233 Q HA 0.254 4.593 4.340 -0.000 0.000 0.263 233 Q C 0.061 175.944 176.000 -0.196 0.000 1.002 233 Q CA -0.255 55.508 55.803 -0.068 0.000 0.910 233 Q CB 0.994 29.722 28.738 -0.016 0.000 1.185 233 Q HN 0.664 nan 8.270 nan 0.000 0.401 234 I N 2.194 122.566 120.570 -0.330 0.000 2.927 234 I HA 0.058 4.228 4.170 -0.000 0.000 0.268 234 I C 0.434 176.289 176.117 -0.437 0.000 1.153 234 I CA 0.901 61.733 61.300 -0.779 0.000 1.459 234 I CB -0.326 37.364 38.000 -0.517 0.000 1.149 234 I HN 0.653 nan 8.210 nan 0.000 0.443 235 H N 0.998 119.932 119.070 -0.227 0.000 3.129 235 H HA 0.230 4.786 4.556 -0.000 0.000 0.342 235 H C -2.286 173.014 175.328 -0.046 0.000 1.092 235 H CA -0.768 55.227 56.048 -0.088 0.000 1.310 235 H CB 2.360 32.080 29.762 -0.069 0.000 1.932 235 H HN -0.301 nan 8.280 nan 0.000 0.507 236 P HA -0.064 nan 4.420 nan 0.000 0.225 236 P C 0.709 178.044 177.300 0.058 0.000 1.156 236 P CA 1.641 64.703 63.100 -0.065 0.000 0.787 236 P CB 0.471 32.094 31.700 -0.129 0.000 0.802 237 T N -6.615 108.087 114.554 0.247 0.000 2.993 237 T HA 0.247 4.596 4.350 -0.000 0.000 0.260 237 T C 1.081 175.892 174.700 0.185 0.000 0.939 237 T CA -0.163 62.055 62.100 0.197 0.000 0.886 237 T CB -0.665 68.290 68.868 0.144 0.000 1.209 237 T HN -0.120 nan 8.240 nan 0.000 0.518 238 M N 3.335 123.071 119.600 0.227 0.000 3.759 238 M HA 0.349 4.829 4.480 -0.000 0.000 0.190 238 M C 0.636 177.022 176.300 0.143 0.000 1.478 238 M CA -0.291 54.992 55.300 -0.027 0.000 1.691 238 M CB -0.809 31.506 32.600 -0.475 0.000 1.113 238 M HN 0.470 nan 8.290 nan 0.000 0.542 239 G N 0.977 109.852 108.800 0.124 0.000 2.572 239 G HA2 0.506 4.466 3.960 -0.000 0.000 0.261 239 G HA3 0.506 4.466 3.960 -0.000 0.000 0.261 239 G C -0.636 174.307 174.900 0.072 0.000 1.197 239 G CA -0.680 44.465 45.100 0.075 0.000 0.870 239 G HN 0.500 nan 8.290 nan 0.000 0.548 240 L N 0.192 121.371 121.223 -0.072 0.000 2.322 240 L HA 0.352 4.691 4.340 -0.000 0.000 0.279 240 L C 0.882 177.631 176.870 -0.201 0.000 1.036 240 L CA -0.670 54.060 54.840 -0.184 0.000 0.807 240 L CB 1.893 43.758 42.059 -0.324 0.000 1.226 240 L HN 0.422 nan 8.230 nan 0.000 0.433 241 K N 2.792 123.089 120.400 -0.171 0.000 2.408 241 K HA 0.274 4.594 4.320 -0.000 0.000 0.231 241 K C -0.097 176.341 176.600 -0.269 0.000 1.261 241 K CA -0.226 55.972 56.287 -0.148 0.000 1.193 241 K CB 0.037 32.498 32.500 -0.066 0.000 1.431 241 K HN 0.686 nan 8.250 nan 0.000 0.243 242 A N 0.261 122.842 122.820 -0.398 0.000 2.420 242 A HA 0.338 4.658 4.320 -0.000 0.000 0.291 242 A C 0.390 177.750 177.584 -0.372 0.000 1.228 242 A CA -0.439 51.208 52.037 -0.650 0.000 0.933 242 A CB 0.260 18.639 19.000 -1.036 0.000 1.428 242 A HN 0.702 nan 8.150 nan 0.000 0.493 243 H N -1.444 117.588 119.070 -0.064 0.000 2.654 243 H HA 0.335 4.890 4.556 -0.000 0.000 0.264 243 H C 0.802 176.141 175.328 0.019 0.000 0.954 243 H CA 0.509 56.555 56.048 -0.005 0.000 1.199 243 H CB -0.282 29.488 29.762 0.013 0.000 1.446 243 H HN 0.530 nan 8.280 nan 0.000 0.516 244 S N 0.239 115.992 115.700 0.090 0.000 3.379 244 S HA 0.103 4.573 4.470 -0.000 0.000 0.273 244 S C 0.673 175.269 174.600 -0.007 0.000 1.027 244 S CA -0.120 58.162 58.200 0.138 0.000 1.098 244 S CB 0.507 63.883 63.200 0.294 0.000 1.317 244 S HN 0.255 nan 8.310 nan 0.000 0.715 245 D N -0.337 120.075 120.400 0.019 0.000 2.371 245 D HA 0.225 4.865 4.640 -0.000 0.000 0.221 245 D C 1.343 177.576 176.300 -0.112 0.000 0.986 245 D CA 1.024 55.002 54.000 -0.036 0.000 0.899 245 D CB -0.746 40.048 40.800 -0.010 0.000 0.902 245 D HN 1.335 nan 8.370 nan 0.000 0.530 246 G N -0.006 108.693 108.800 -0.167 0.000 2.157 246 G HA2 -0.256 3.704 3.960 -0.000 0.000 0.239 246 G HA3 -0.256 3.704 3.960 -0.000 0.000 0.239 246 G C -0.141 174.584 174.900 -0.291 0.000 0.982 246 G CA 0.012 44.908 45.100 -0.340 0.000 0.650 246 G HN 0.444 nan 8.290 nan 0.000 0.527 247 D N 1.606 121.829 120.400 -0.295 0.000 2.422 247 D HA 0.251 4.891 4.640 -0.000 0.000 0.263 247 D C 2.175 178.177 176.300 -0.497 0.000 1.334 247 D CA 0.669 54.466 54.000 -0.338 0.000 1.105 247 D CB 0.500 41.130 40.800 -0.284 0.000 1.107 247 D HN 0.356 nan 8.370 nan 0.000 0.522 248 V N 3.085 122.876 119.914 -0.205 0.000 2.392 248 V HA -0.243 3.876 4.120 -0.000 0.000 0.249 248 V C 2.565 178.546 176.094 -0.187 0.000 1.059 248 V CA 0.947 63.161 62.300 -0.143 0.000 1.051 248 V CB -0.869 30.885 31.823 -0.116 0.000 0.658 248 V HN 0.446 nan 8.190 nan 0.000 0.455 249 L N 0.752 121.877 121.223 -0.163 0.000 1.970 249 L HA -0.150 4.190 4.340 -0.000 0.000 0.212 249 L C 2.693 179.500 176.870 -0.104 0.000 1.071 249 L CA 2.138 56.909 54.840 -0.115 0.000 0.751 249 L CB -0.630 41.377 42.059 -0.085 0.000 0.889 249 L HN 0.315 nan 8.230 nan 0.000 0.432 250 A N -1.129 121.605 122.820 -0.142 0.000 1.972 250 A HA -0.259 4.060 4.320 -0.000 0.000 0.219 250 A C 1.885 179.490 177.584 0.035 0.000 1.169 250 A CA 1.872 53.868 52.037 -0.068 0.000 0.635 250 A CB -1.121 17.837 19.000 -0.069 0.000 0.810 250 A HN 0.756 nan 8.150 nan 0.000 0.446 251 H N -1.712 117.369 119.070 0.018 0.000 2.436 251 H HA -0.021 4.535 4.556 -0.000 0.000 0.294 251 H C 2.579 177.894 175.328 -0.022 0.000 1.048 251 H CA 0.821 56.882 56.048 0.021 0.000 1.353 251 H CB 0.154 29.947 29.762 0.051 0.000 1.414 251 H HN 0.566 nan 8.280 nan 0.000 0.536 252 S N 0.857 116.584 115.700 0.046 0.000 2.355 252 S HA -0.127 4.343 4.470 -0.000 0.000 0.222 252 S C 2.118 176.725 174.600 0.011 0.000 1.031 252 S CA 0.835 59.030 58.200 -0.008 0.000 0.993 252 S CB -0.230 62.925 63.200 -0.075 0.000 0.859 252 S HN 0.289 nan 8.310 nan 0.000 0.453 253 L N 1.784 123.009 121.223 0.004 0.000 2.046 253 L HA -0.011 4.329 4.340 -0.000 0.000 0.208 253 L C 2.388 179.261 176.870 0.006 0.000 1.077 253 L CA 2.394 57.231 54.840 -0.005 0.000 0.747 253 L CB -1.567 40.479 42.059 -0.022 0.000 0.896 253 L HN 0.277 nan 8.230 nan 0.000 0.432 254 T N -0.216 114.362 114.554 0.039 0.000 2.635 254 T HA -0.225 4.125 4.350 -0.000 0.000 0.267 254 T C 1.558 176.270 174.700 0.020 0.000 1.040 254 T CA 1.791 63.922 62.100 0.051 0.000 1.156 254 T CB -0.407 68.526 68.868 0.109 0.000 0.863 254 T HN 0.423 nan 8.240 nan 0.000 0.430 255 D N 0.805 121.217 120.400 0.019 0.000 2.116 255 D HA -0.084 4.556 4.640 -0.000 0.000 0.193 255 D C 2.323 178.621 176.300 -0.003 0.000 0.998 255 D CA 1.447 55.447 54.000 0.000 0.000 0.836 255 D CB -0.516 40.292 40.800 0.013 0.000 0.951 255 D HN 0.405 nan 8.370 nan 0.000 0.449 256 A N 0.502 123.324 122.820 0.003 0.000 1.877 256 A HA -0.160 4.160 4.320 -0.000 0.000 0.216 256 A C 2.468 180.039 177.584 -0.021 0.000 1.186 256 A CA 1.139 53.175 52.037 -0.003 0.000 0.620 256 A CB -0.792 18.208 19.000 0.000 0.000 0.822 256 A HN 0.253 nan 8.150 nan 0.000 0.443 257 I N -0.405 120.150 120.570 -0.024 0.000 2.208 257 I HA -0.284 3.886 4.170 -0.000 0.000 0.245 257 I C 2.402 178.499 176.117 -0.034 0.000 1.097 257 I CA 1.185 62.470 61.300 -0.025 0.000 1.363 257 I CB -0.331 37.660 38.000 -0.015 0.000 1.051 257 I HN 0.307 nan 8.210 nan 0.000 0.413 258 L N 0.161 121.365 121.223 -0.032 0.000 2.005 258 L HA -0.113 4.227 4.340 -0.000 0.000 0.207 258 L C 2.728 179.557 176.870 -0.067 0.000 1.072 258 L CA 1.659 56.466 54.840 -0.055 0.000 0.744 258 L CB -1.248 40.774 42.059 -0.062 0.000 0.895 258 L HN 0.296 nan 8.230 nan 0.000 0.433 259 G N -0.398 108.374 108.800 -0.046 0.000 2.442 259 G HA2 -0.274 3.686 3.960 -0.000 0.000 0.219 259 G HA3 -0.274 3.686 3.960 -0.000 0.000 0.219 259 G C 1.720 176.596 174.900 -0.039 0.000 1.141 259 G CA 0.844 45.924 45.100 -0.033 0.000 0.763 259 G HN 0.478 nan 8.290 nan 0.000 0.554 260 A N 0.586 123.367 122.820 -0.065 0.000 2.015 260 A HA 0.420 4.740 4.320 -0.000 0.000 0.219 260 A C 2.467 179.898 177.584 -0.255 0.000 1.163 260 A CA 1.907 53.892 52.037 -0.086 0.000 0.646 260 A CB -0.278 18.668 19.000 -0.091 0.000 0.806 260 A HN 0.798 nan 8.150 nan 0.000 0.448 261 A N -1.663 120.969 122.820 -0.314 0.000 2.308 261 A HA 0.455 4.775 4.320 -0.000 0.000 0.217 261 A C 1.545 179.044 177.584 -0.141 0.000 1.216 261 A CA 0.905 52.656 52.037 -0.477 0.000 0.864 261 A CB -0.837 17.935 19.000 -0.380 0.000 0.902 261 A HN 1.784 nan 8.150 nan 0.000 0.499 262 G N -0.745 108.022 108.800 -0.054 0.000 2.323 262 G HA2 -0.184 3.776 3.960 -0.000 0.000 0.292 262 G HA3 -0.184 3.776 3.960 -0.000 0.000 0.292 262 G C 0.104 175.023 174.900 0.032 0.000 1.040 262 G CA 0.447 45.566 45.100 0.031 0.000 0.942 262 G HN 0.429 nan 8.290 nan 0.000 0.506 263 L N 0.359 121.563 121.223 -0.032 0.000 3.062 263 L HA 0.537 4.877 4.340 -0.000 0.000 0.255 263 L C 1.688 178.520 176.870 -0.064 0.000 1.274 263 L CA 0.850 55.656 54.840 -0.057 0.000 1.047 263 L CB -0.430 41.569 42.059 -0.100 0.000 1.402 263 L HN 1.369 nan 8.230 nan 0.000 0.550 264 G N 0.750 109.524 108.800 -0.042 0.000 2.512 264 G HA2 -0.258 3.702 3.960 -0.000 0.000 0.254 264 G HA3 -0.258 3.702 3.960 -0.000 0.000 0.254 264 G C -0.380 174.483 174.900 -0.060 0.000 1.199 264 G CA 0.191 45.261 45.100 -0.050 0.000 0.941 264 G HN 0.488 nan 8.290 nan 0.000 0.569 265 D N -1.740 118.613 120.400 -0.078 0.000 2.714 265 D HA 0.638 5.278 4.640 -0.000 0.000 0.278 265 D C 1.420 177.642 176.300 -0.130 0.000 1.102 265 D CA -0.182 53.770 54.000 -0.081 0.000 1.108 265 D CB 0.688 41.454 40.800 -0.057 0.000 1.444 265 D HN 0.845 nan 8.370 nan 0.000 0.568 266 I N -0.112 120.383 120.570 -0.125 0.000 2.315 266 I HA 0.005 4.175 4.170 -0.000 0.000 0.248 266 I C 1.937 177.909 176.117 -0.241 0.000 1.117 266 I CA 1.806 63.000 61.300 -0.176 0.000 1.404 266 I CB -0.313 37.617 38.000 -0.116 0.000 1.071 266 I HN 0.577 nan 8.210 nan 0.000 0.419 267 G N -0.083 108.603 108.800 -0.191 0.000 2.471 267 G HA2 -0.171 3.788 3.960 -0.000 0.000 0.219 267 G HA3 -0.171 3.788 3.960 -0.000 0.000 0.219 267 G C 1.391 176.186 174.900 -0.174 0.000 1.125 267 G CA 0.319 45.306 45.100 -0.189 0.000 0.775 267 G HN 0.369 nan 8.290 nan 0.000 0.548 268 E N -0.086 120.012 120.200 -0.170 0.000 2.274 268 E HA 0.025 4.375 4.350 -0.000 0.000 0.194 268 E C 2.284 178.764 176.600 -0.200 0.000 0.996 268 E CA 0.348 56.660 56.400 -0.147 0.000 0.840 268 E CB 0.025 29.655 29.700 -0.117 0.000 0.772 268 E HN 0.382 nan 8.360 nan 0.000 0.491 269 L N -1.154 119.859 121.223 -0.350 0.000 2.185 269 L HA 0.010 4.350 4.340 -0.000 0.000 0.198 269 L C 0.644 177.231 176.870 -0.473 0.000 1.079 269 L CA 0.988 55.486 54.840 -0.570 0.000 0.780 269 L CB 0.063 41.433 42.059 -1.148 0.000 0.955 269 L HN 0.041 nan 8.230 nan 0.000 0.462 270 Y N -0.134 119.951 120.300 -0.358 0.000 2.837 270 Y HA 0.364 4.913 4.550 -0.000 0.000 0.356 270 Y C -2.186 173.305 175.900 -0.680 0.000 1.035 270 Y CA -2.716 54.888 58.100 -0.826 0.000 1.165 270 Y CB 0.110 37.982 38.460 -0.980 0.000 1.147 270 Y HN 0.042 nan 8.280 nan 0.000 0.628 271 P HA 0.103 nan 4.420 nan 0.000 0.277 271 P C 0.134 177.365 177.300 -0.115 0.000 1.240 271 P CA -0.241 62.769 63.100 -0.150 0.000 0.798 271 P CB 1.264 32.941 31.700 -0.039 0.000 0.979 272 D N 0.180 120.493 120.400 -0.144 0.000 2.350 272 D HA -0.079 4.561 4.640 -0.000 0.000 0.216 272 D C 1.303 177.611 176.300 0.013 0.000 0.968 272 D CA 1.207 55.150 54.000 -0.094 0.000 0.894 272 D CB -0.236 40.493 40.800 -0.117 0.000 0.909 272 D HN 0.401 nan 8.370 nan 0.000 0.520 273 T N -0.230 114.339 114.554 0.025 0.000 2.668 273 T HA -0.130 4.220 4.350 -0.000 0.000 0.258 273 T C 0.891 175.635 174.700 0.072 0.000 1.051 273 T CA 0.424 62.548 62.100 0.041 0.000 1.155 273 T CB -0.321 68.564 68.868 0.029 0.000 0.864 273 T HN 0.054 nan 8.240 nan 0.000 0.413 274 D N 1.481 121.948 120.400 0.112 0.000 2.417 274 D HA 0.061 4.701 4.640 -0.000 0.000 0.250 274 D C -0.396 176.019 176.300 0.192 0.000 1.166 274 D CA 0.142 54.218 54.000 0.128 0.000 0.881 274 D CB 0.287 41.180 40.800 0.155 0.000 1.164 274 D HN 0.189 nan 8.370 nan 0.000 0.467 275 M N 4.281 123.935 119.600 0.090 0.000 2.944 275 M HA 0.094 4.574 4.480 -0.000 0.000 0.235 275 M C 0.831 177.105 176.300 -0.043 0.000 1.188 275 M CA -0.408 54.946 55.300 0.090 0.000 0.688 275 M CB 0.822 33.487 32.600 0.109 0.000 1.406 275 M HN 0.419 nan 8.290 nan 0.000 0.479 276 K N -0.782 119.490 120.400 -0.213 0.000 2.486 276 K HA 0.044 4.364 4.320 -0.000 0.000 0.194 276 K C 0.559 176.928 176.600 -0.385 0.000 1.033 276 K CA 1.204 57.299 56.287 -0.319 0.000 1.004 276 K CB -0.184 32.060 32.500 -0.426 0.000 0.798 276 K HN 0.294 nan 8.250 nan 0.000 0.495 277 F N 1.177 121.115 119.950 -0.020 0.000 2.773 277 F HA 0.220 4.747 4.527 -0.000 0.000 0.304 277 F C 2.141 177.946 175.800 0.008 0.000 1.129 277 F CA -0.395 57.590 58.000 -0.025 0.000 1.378 277 F CB 0.179 39.160 39.000 -0.033 0.000 1.095 277 F HN -0.058 nan 8.300 nan 0.000 0.565 278 K N 1.227 121.699 120.400 0.119 0.000 2.002 278 K HA -0.196 4.124 4.320 -0.000 0.000 0.209 278 K C 1.744 178.387 176.600 0.071 0.000 1.048 278 K CA 1.259 57.600 56.287 0.090 0.000 0.930 278 K CB -0.549 31.977 32.500 0.044 0.000 0.714 278 K HN 0.338 nan 8.250 nan 0.000 0.438 279 N N 0.293 119.017 118.700 0.040 0.000 2.002 279 N HA -0.216 4.524 4.740 -0.000 0.000 0.199 279 N C 0.045 175.589 175.510 0.056 0.000 1.060 279 N CA 1.694 54.763 53.050 0.030 0.000 0.867 279 N CB -0.295 38.195 38.487 0.005 0.000 1.069 279 N HN 0.327 nan 8.380 nan 0.000 0.430 280 A N 1.430 124.297 122.820 0.079 0.000 1.473 280 A HA -0.220 4.100 4.320 -0.000 0.000 0.191 280 A C 0.017 177.647 177.584 0.078 0.000 1.207 280 A CA 0.439 52.541 52.037 0.108 0.000 0.662 280 A CB -1.229 17.884 19.000 0.189 0.000 1.122 280 A HN 0.625 nan 8.150 nan 0.000 0.182 281 N N 2.649 121.379 118.700 0.050 0.000 2.415 281 N HA 0.275 5.014 4.740 -0.000 0.000 0.250 281 N C 1.183 176.724 175.510 0.052 0.000 1.127 281 N CA 0.514 53.588 53.050 0.040 0.000 0.945 281 N CB 0.350 38.852 38.487 0.025 0.000 1.196 281 N HN 0.496 nan 8.380 nan 0.000 0.499 282 S N 3.474 119.225 115.700 0.084 0.000 2.402 282 S HA -0.134 4.336 4.470 -0.000 0.000 0.233 282 S C 1.886 176.537 174.600 0.086 0.000 1.030 282 S CA 0.899 59.181 58.200 0.135 0.000 1.003 282 S CB -0.048 63.243 63.200 0.151 0.000 0.813 282 S HN 0.598 nan 8.310 nan 0.000 0.477 283 M N 0.929 120.556 119.600 0.046 0.000 2.159 283 M HA -0.054 4.425 4.480 -0.000 0.000 0.263 283 M C 2.239 178.566 176.300 0.045 0.000 1.063 283 M CA 1.334 56.658 55.300 0.040 0.000 1.110 283 M CB -1.221 31.398 32.600 0.031 0.000 1.374 283 M HN 0.282 nan 8.290 nan 0.000 0.411 284 E N 0.930 121.151 120.200 0.036 0.000 2.072 284 E HA -0.080 4.270 4.350 -0.000 0.000 0.190 284 E C 2.023 178.639 176.600 0.027 0.000 0.982 284 E CA 1.130 57.547 56.400 0.028 0.000 0.803 284 E CB -0.440 29.269 29.700 0.015 0.000 0.755 284 E HN 0.493 nan 8.360 nan 0.000 0.453 285 L N 0.246 121.463 121.223 -0.011 0.000 2.079 285 L HA -0.177 4.163 4.340 -0.000 0.000 0.210 285 L C 2.547 179.513 176.870 0.161 0.000 1.081 285 L CA 1.115 55.916 54.840 -0.064 0.000 0.752 285 L CB -0.665 41.266 42.059 -0.213 0.000 0.896 285 L HN 0.284 nan 8.230 nan 0.000 0.433 286 L N 0.011 121.315 121.223 0.136 0.000 2.005 286 L HA -0.203 4.137 4.340 -0.000 0.000 0.207 286 L C 2.621 179.579 176.870 0.146 0.000 1.072 286 L CA 1.805 56.729 54.840 0.140 0.000 0.744 286 L CB -0.642 41.469 42.059 0.087 0.000 0.895 286 L HN 0.067 nan 8.230 nan 0.000 0.433 287 K N -0.503 119.968 120.400 0.119 0.000 2.034 287 K HA -0.295 4.024 4.320 -0.000 0.000 0.214 287 K C 2.234 178.931 176.600 0.162 0.000 1.051 287 K CA 2.478 58.846 56.287 0.136 0.000 0.931 287 K CB -0.256 32.292 32.500 0.080 0.000 0.715 287 K HN 0.547 nan 8.250 nan 0.000 0.446 288 Q N -0.708 119.184 119.800 0.152 0.000 2.170 288 Q HA -0.120 4.220 4.340 -0.000 0.000 0.203 288 Q C 1.960 178.072 176.000 0.188 0.000 0.976 288 Q CA 1.407 57.312 55.803 0.170 0.000 0.858 288 Q CB -0.070 28.796 28.738 0.213 0.000 0.907 288 Q HN 0.411 nan 8.270 nan 0.000 0.433 289 A N -0.061 122.892 122.820 0.223 0.000 1.877 289 A HA -0.226 4.093 4.320 -0.000 0.000 0.216 289 A C 1.847 179.527 177.584 0.161 0.000 1.186 289 A CA 1.380 53.509 52.037 0.152 0.000 0.620 289 A CB -0.892 18.194 19.000 0.144 0.000 0.822 289 A HN 0.527 nan 8.150 nan 0.000 0.443 290 Y N 1.207 121.530 120.300 0.039 0.000 2.274 290 Y HA -0.151 4.399 4.550 -0.000 0.000 0.290 290 Y C 1.711 177.628 175.900 0.028 0.000 1.145 290 Y CA 1.440 59.555 58.100 0.026 0.000 1.203 290 Y CB -0.380 38.096 38.460 0.027 0.000 0.984 290 Y HN 0.357 nan 8.280 nan 0.000 0.533 291 D N -0.197 120.212 120.400 0.015 0.000 2.178 291 D HA -0.154 4.486 4.640 -0.000 0.000 0.201 291 D C 2.008 178.267 176.300 -0.067 0.000 0.980 291 D CA 1.105 55.059 54.000 -0.076 0.000 0.842 291 D CB 0.047 40.843 40.800 -0.005 0.000 0.948 291 D HN 0.389 nan 8.370 nan 0.000 0.472 292 K N 0.243 120.629 120.400 -0.023 0.000 2.062 292 K HA -0.018 4.302 4.320 -0.000 0.000 0.205 292 K C 2.176 178.744 176.600 -0.054 0.000 1.051 292 K CA 0.399 56.661 56.287 -0.041 0.000 0.941 292 K CB -0.226 32.247 32.500 -0.046 0.000 0.719 292 K HN 0.057 nan 8.250 nan 0.000 0.440 293 V N 1.691 121.590 119.914 -0.025 0.000 2.515 293 V HA -0.204 3.916 4.120 -0.000 0.000 0.250 293 V C 2.310 178.428 176.094 0.040 0.000 1.058 293 V CA 1.538 63.858 62.300 0.032 0.000 1.064 293 V CB -0.453 31.437 31.823 0.111 0.000 0.675 293 V HN 0.282 nan 8.190 nan 0.000 0.461 294 R N -0.298 120.118 120.500 -0.141 0.000 2.090 294 R HA -0.131 4.209 4.340 -0.000 0.000 0.228 294 R C 2.269 178.521 176.300 -0.080 0.000 1.110 294 R CA 1.338 57.328 56.100 -0.184 0.000 0.973 294 R CB -0.234 29.833 30.300 -0.389 0.000 0.869 294 R HN 0.577 nan 8.270 nan 0.000 0.440 295 E N 0.691 120.863 120.200 -0.046 0.000 2.209 295 E HA -0.179 4.170 4.350 -0.000 0.000 0.196 295 E C 1.452 178.147 176.600 0.158 0.000 0.993 295 E CA 1.202 57.624 56.400 0.037 0.000 0.819 295 E CB -0.037 29.683 29.700 0.034 0.000 0.745 295 E HN 0.478 nan 8.360 nan 0.000 0.477 296 I N -4.134 116.466 120.570 0.050 0.000 3.891 296 I HA 0.413 4.583 4.170 -0.000 0.000 0.331 296 I C 0.921 177.049 176.117 0.018 0.000 1.406 296 I CA 0.189 61.451 61.300 -0.064 0.000 1.139 296 I CB 0.593 38.342 38.000 -0.417 0.000 1.056 296 I HN 0.025 nan 8.210 nan 0.000 0.399 297 G N 0.791 109.629 108.800 0.063 0.000 2.130 297 G HA2 -0.233 3.727 3.960 -0.000 0.000 0.216 297 G HA3 -0.233 3.727 3.960 -0.000 0.000 0.216 297 G C -0.220 174.662 174.900 -0.028 0.000 0.999 297 G CA -0.378 44.742 45.100 0.033 0.000 0.686 297 G HN 0.376 nan 8.290 nan 0.000 0.515 298 F N 0.039 120.085 119.950 0.161 0.000 2.541 298 F HA 0.787 5.314 4.527 -0.000 0.000 0.331 298 F C 0.617 176.523 175.800 0.176 0.000 1.057 298 F CA -0.736 57.358 58.000 0.158 0.000 0.975 298 F CB 1.782 40.815 39.000 0.054 0.000 1.246 298 F HN -0.011 nan 8.300 nan 0.000 0.484 299 E N 1.627 122.103 120.200 0.459 0.000 2.304 299 E HA 0.330 4.679 4.350 -0.000 0.000 0.277 299 E C -1.466 175.347 176.600 0.356 0.000 0.898 299 E CA -0.680 55.962 56.400 0.404 0.000 0.764 299 E CB 2.285 32.216 29.700 0.384 0.000 1.216 299 E HN 0.474 nan 8.360 nan 0.000 0.419 300 L N 5.092 126.534 121.223 0.366 0.000 2.455 300 L HA 0.136 4.476 4.340 -0.000 0.000 0.272 300 L C 1.457 178.392 176.870 0.107 0.000 1.174 300 L CA 0.146 55.083 54.840 0.162 0.000 0.869 300 L CB 0.370 42.420 42.059 -0.015 0.000 1.130 300 L HN 0.652 nan 8.230 nan 0.000 0.474 301 I N 2.280 122.898 120.570 0.080 0.000 2.260 301 I HA -0.032 4.138 4.170 -0.000 0.000 0.237 301 I C 0.784 176.893 176.117 -0.012 0.000 1.075 301 I CA 0.788 62.120 61.300 0.054 0.000 1.376 301 I CB -0.028 38.018 38.000 0.077 0.000 1.107 301 I HN 0.797 nan 8.210 nan 0.000 0.420 302 N N 0.535 119.226 118.700 -0.015 0.000 2.708 302 N HA 0.395 5.135 4.740 -0.000 0.000 0.257 302 N C -1.536 173.947 175.510 -0.045 0.000 1.373 302 N CA -0.544 52.477 53.050 -0.048 0.000 0.843 302 N CB 2.691 41.168 38.487 -0.015 0.000 1.503 302 N HN -0.014 nan 8.380 nan 0.000 0.504 303 I N 0.406 120.942 120.570 -0.057 0.000 2.436 303 I HA 0.268 4.437 4.170 -0.000 0.000 0.289 303 I C -1.190 174.913 176.117 -0.023 0.000 1.010 303 I CA -0.532 60.739 61.300 -0.048 0.000 1.098 303 I CB 1.896 39.853 38.000 -0.072 0.000 1.266 303 I HN 0.545 nan 8.210 nan 0.000 0.434 304 D N 6.832 127.226 120.400 -0.010 0.000 2.629 304 D HA 0.621 5.260 4.640 -0.000 0.000 0.250 304 D C -1.133 175.170 176.300 0.006 0.000 1.126 304 D CA -0.148 53.854 54.000 0.002 0.000 0.852 304 D CB 1.608 42.415 40.800 0.011 0.000 1.335 304 D HN 0.264 nan 8.370 nan 0.000 0.518 305 I N 2.593 123.167 120.570 0.007 0.000 2.569 305 I HA 0.400 4.569 4.170 -0.000 0.000 0.296 305 I C -0.774 175.353 176.117 0.015 0.000 1.028 305 I CA -0.965 60.339 61.300 0.007 0.000 1.082 305 I CB 2.086 40.084 38.000 -0.003 0.000 1.264 305 I HN 0.444 nan 8.210 nan 0.000 0.429 306 C N 7.113 126.426 119.300 0.022 0.000 2.383 306 C HA 0.607 5.067 4.460 -0.000 0.000 0.330 306 C C -0.434 174.567 174.990 0.019 0.000 1.168 306 C CA -0.433 58.601 59.018 0.026 0.000 1.374 306 C CB 0.135 27.898 27.740 0.039 0.000 2.014 306 C HN 0.508 nan 8.230 nan 0.000 0.439 307 V N 8.241 128.161 119.914 0.010 0.000 2.353 307 V HA 0.279 4.398 4.120 -0.000 0.000 0.264 307 V C 0.390 176.487 176.094 0.005 0.000 1.049 307 V CA 0.137 62.434 62.300 -0.005 0.000 0.896 307 V CB 0.579 32.400 31.823 -0.004 0.000 1.025 307 V HN 0.921 nan 8.190 nan 0.000 0.475 308 M N 5.020 124.619 119.600 -0.001 0.000 2.135 308 M HA 0.613 5.093 4.480 -0.000 0.000 0.345 308 M C 0.089 176.390 176.300 0.003 0.000 1.340 308 M CA 0.498 55.800 55.300 0.004 0.000 1.162 308 M CB 0.785 33.394 32.600 0.015 0.000 1.570 308 M HN 0.740 nan 8.290 nan 0.000 0.454 309 A N 2.729 125.565 122.820 0.026 0.000 2.491 309 A HA 0.419 4.739 4.320 -0.000 0.000 0.293 309 A C -0.013 177.610 177.584 0.066 0.000 1.047 309 A CA -0.658 51.425 52.037 0.077 0.000 0.735 309 A CB 1.391 20.451 19.000 0.100 0.000 1.281 309 A HN 0.657 nan 8.150 nan 0.000 0.398 310 Q N 1.104 120.948 119.800 0.073 0.000 2.230 310 Q HA 0.156 4.496 4.340 -0.000 0.000 0.202 310 Q C 0.245 176.255 176.000 0.016 0.000 0.963 310 Q CA 2.124 57.945 55.803 0.029 0.000 0.866 310 Q CB 0.139 28.885 28.738 0.014 0.000 0.931 310 Q HN 0.807 nan 8.270 nan 0.000 0.452 311 S N -0.427 115.288 115.700 0.025 0.000 2.567 311 S HA 0.513 4.983 4.470 -0.000 0.000 0.270 311 S C -2.839 171.779 174.600 0.030 0.000 1.152 311 S CA -1.167 57.025 58.200 -0.013 0.000 0.835 311 S CB 1.859 64.997 63.200 -0.103 0.000 1.115 311 S HN 0.097 nan 8.310 nan 0.000 0.459 312 P HA 0.307 nan 4.420 nan 0.000 0.279 312 P C -1.133 176.207 177.300 0.066 0.000 1.276 312 P CA -0.672 62.436 63.100 0.013 0.000 0.801 312 P CB 0.563 32.273 31.700 0.017 0.000 1.127 313 K N 1.157 121.614 120.400 0.094 0.000 2.382 313 K HA 0.099 4.419 4.320 -0.000 0.000 0.286 313 K C 0.562 177.275 176.600 0.188 0.000 1.062 313 K CA -0.051 56.304 56.287 0.112 0.000 1.000 313 K CB -0.328 32.230 32.500 0.097 0.000 0.954 313 K HN 0.347 nan 8.250 nan 0.000 0.470 314 L N 4.659 125.982 121.223 0.166 0.000 2.591 314 L HA -0.008 4.332 4.340 -0.000 0.000 0.228 314 L C 2.156 179.180 176.870 0.256 0.000 1.133 314 L CA 0.218 55.203 54.840 0.242 0.000 0.880 314 L CB -0.221 41.917 42.059 0.132 0.000 1.033 314 L HN 0.618 nan 8.230 nan 0.000 0.450 315 K N 0.816 121.311 120.400 0.158 0.000 2.015 315 K HA -0.253 4.066 4.320 -0.000 0.000 0.216 315 K C 1.165 177.786 176.600 0.035 0.000 1.052 315 K CA 2.135 58.470 56.287 0.080 0.000 0.937 315 K CB -0.080 32.446 32.500 0.043 0.000 0.719 315 K HN 0.298 nan 8.250 nan 0.000 0.446 316 D N -0.628 119.743 120.400 -0.048 0.000 2.309 316 D HA -0.120 4.520 4.640 -0.000 0.000 0.212 316 D C 1.267 177.344 176.300 -0.372 0.000 0.968 316 D CA 0.911 54.737 54.000 -0.289 0.000 0.882 316 D CB -0.096 40.410 40.800 -0.491 0.000 0.918 316 D HN 0.261 nan 8.370 nan 0.000 0.503 317 F N 0.085 120.046 119.950 0.018 0.000 2.678 317 F HA 0.253 4.780 4.527 -0.000 0.000 0.305 317 F C 2.008 177.816 175.800 0.014 0.000 1.090 317 F CA -0.252 57.758 58.000 0.017 0.000 1.272 317 F CB 0.340 39.353 39.000 0.022 0.000 1.060 317 F HN -0.247 nan 8.300 nan 0.000 0.576 318 K N 0.073 120.564 120.400 0.150 0.000 2.103 318 K HA -0.123 4.197 4.320 -0.000 0.000 0.204 318 K C 1.911 178.553 176.600 0.070 0.000 1.052 318 K CA 0.909 57.256 56.287 0.101 0.000 0.945 318 K CB -0.024 32.520 32.500 0.073 0.000 0.722 318 K HN 0.117 nan 8.250 nan 0.000 0.443 319 Q N 0.072 119.902 119.800 0.049 0.000 2.167 319 Q HA -0.057 4.283 4.340 -0.000 0.000 0.202 319 Q C 1.999 178.027 176.000 0.047 0.000 0.970 319 Q CA 1.410 57.236 55.803 0.038 0.000 0.855 319 Q CB -0.311 28.439 28.738 0.020 0.000 0.911 319 Q HN 0.303 nan 8.270 nan 0.000 0.438 320 A N 0.124 122.984 122.820 0.065 0.000 1.968 320 A HA -0.079 4.240 4.320 -0.000 0.000 0.217 320 A C 2.131 179.763 177.584 0.079 0.000 1.169 320 A CA 1.090 53.173 52.037 0.077 0.000 0.638 320 A CB -0.336 18.736 19.000 0.119 0.000 0.812 320 A HN 0.284 nan 8.150 nan 0.000 0.446 321 M N -0.980 118.672 119.600 0.087 0.000 2.098 321 M HA -0.191 4.289 4.480 -0.000 0.000 0.262 321 M C 2.470 178.796 176.300 0.042 0.000 1.072 321 M CA 1.681 57.018 55.300 0.060 0.000 1.133 321 M CB -0.496 32.138 32.600 0.056 0.000 1.344 321 M HN 0.453 nan 8.290 nan 0.000 0.414 322 Q N -0.507 119.317 119.800 0.040 0.000 2.045 322 Q HA -0.217 4.123 4.340 -0.000 0.000 0.206 322 Q C 2.240 178.260 176.000 0.033 0.000 0.991 322 Q CA 2.040 57.860 55.803 0.028 0.000 0.851 322 Q CB -0.445 28.312 28.738 0.031 0.000 0.911 322 Q HN 0.413 nan 8.270 nan 0.000 0.418 323 S N 0.445 116.170 115.700 0.042 0.000 2.374 323 S HA -0.210 4.259 4.470 -0.000 0.000 0.227 323 S C 1.705 176.344 174.600 0.065 0.000 1.037 323 S CA 1.610 59.838 58.200 0.046 0.000 1.024 323 S CB -0.246 62.974 63.200 0.035 0.000 0.861 323 S HN 0.330 nan 8.310 nan 0.000 0.456 324 N N 0.851 119.589 118.700 0.063 0.000 2.216 324 N HA 0.074 4.814 4.740 -0.000 0.000 0.183 324 N C 1.555 177.121 175.510 0.092 0.000 1.017 324 N CA 1.177 54.281 53.050 0.090 0.000 0.861 324 N CB -0.361 38.168 38.487 0.070 0.000 0.986 324 N HN 0.462 nan 8.380 nan 0.000 0.428 325 I N 0.504 121.102 120.570 0.047 0.000 2.099 325 I HA -0.283 3.887 4.170 -0.000 0.000 0.239 325 I C 2.326 178.451 176.117 0.014 0.000 1.066 325 I CA 1.244 62.553 61.300 0.014 0.000 1.324 325 I CB -0.582 37.409 38.000 -0.016 0.000 1.037 325 I HN 0.118 nan 8.210 nan 0.000 0.401 326 A N 0.015 122.848 122.820 0.022 0.000 1.940 326 A HA -0.351 3.969 4.320 -0.000 0.000 0.221 326 A C 2.356 179.988 177.584 0.080 0.000 1.190 326 A CA 2.440 54.494 52.037 0.029 0.000 0.647 326 A CB -1.331 17.692 19.000 0.038 0.000 0.821 326 A HN 0.633 nan 8.150 nan 0.000 0.457 327 H N -0.912 118.167 119.070 0.014 0.000 2.307 327 H HA -0.087 4.469 4.556 -0.000 0.000 0.303 327 H C 2.186 177.534 175.328 0.034 0.000 1.073 327 H CA 1.835 57.899 56.048 0.026 0.000 1.338 327 H CB -0.021 29.756 29.762 0.026 0.000 1.389 327 H HN 0.472 nan 8.280 nan 0.000 0.503 328 T N 1.589 116.118 114.554 -0.042 0.000 2.684 328 T HA -0.134 4.215 4.350 -0.000 0.000 0.267 328 T C 2.124 176.801 174.700 -0.038 0.000 1.036 328 T CA 1.378 63.432 62.100 -0.077 0.000 1.148 328 T CB -0.243 68.627 68.868 0.003 0.000 0.863 328 T HN 0.262 nan 8.240 nan 0.000 0.436 329 L N 0.534 121.750 121.223 -0.010 0.000 2.592 329 L HA 0.169 4.508 4.340 -0.000 0.000 0.227 329 L C 0.509 177.447 176.870 0.115 0.000 1.127 329 L CA 0.079 54.939 54.840 0.033 0.000 0.884 329 L CB -0.185 41.773 42.059 -0.169 0.000 1.065 329 L HN 0.256 nan 8.230 nan 0.000 0.457 330 D N 1.120 121.547 120.400 0.046 0.000 2.705 330 D HA -0.180 4.459 4.640 -0.000 0.000 0.240 330 D C -0.838 175.513 176.300 0.085 0.000 1.137 330 D CA 0.692 54.730 54.000 0.062 0.000 0.677 330 D CB -1.022 39.818 40.800 0.068 0.000 1.049 330 D HN 0.187 nan 8.370 nan 0.000 0.427 331 L N -0.407 120.840 121.223 0.041 0.000 2.333 331 L HA 0.572 4.911 4.340 -0.000 0.000 0.263 331 L C 0.621 177.477 176.870 -0.022 0.000 1.014 331 L CA -1.399 53.443 54.840 0.004 0.000 0.820 331 L CB 1.252 43.274 42.059 -0.061 0.000 1.352 331 L HN -0.143 nan 8.230 nan 0.000 0.421 332 D N 0.792 121.159 120.400 -0.055 0.000 2.478 332 D HA -0.070 4.569 4.640 -0.000 0.000 0.234 332 D C 0.565 176.792 176.300 -0.123 0.000 1.154 332 D CA 0.254 54.236 54.000 -0.031 0.000 0.874 332 D CB 1.429 42.279 40.800 0.083 0.000 1.198 332 D HN 0.702 nan 8.370 nan 0.000 0.455 333 E N 0.453 120.671 120.200 0.030 0.000 2.204 333 E HA -0.177 4.173 4.350 -0.000 0.000 0.195 333 E C 1.768 178.385 176.600 0.030 0.000 0.990 333 E CA 0.700 57.121 56.400 0.035 0.000 0.821 333 E CB -0.099 29.656 29.700 0.092 0.000 0.750 333 E HN 0.607 nan 8.360 nan 0.000 0.477 334 F N -0.349 119.619 119.950 0.030 0.000 2.502 334 F HA 0.057 4.584 4.527 -0.000 0.000 0.298 334 F C 1.537 177.351 175.800 0.024 0.000 1.111 334 F CA 0.374 58.390 58.000 0.025 0.000 1.445 334 F CB -0.118 38.896 39.000 0.024 0.000 1.081 334 F HN -0.183 nan 8.300 nan 0.000 0.558 335 R N 0.801 120.968 120.500 -0.555 0.000 2.313 335 R HA 0.180 4.520 4.340 -0.000 0.000 0.199 335 R C -0.266 175.940 176.300 -0.158 0.000 0.958 335 R CA 0.141 56.001 56.100 -0.400 0.000 1.047 335 R CB 0.022 30.016 30.300 -0.510 0.000 0.955 335 R HN 0.250 nan 8.270 nan 0.000 0.481 336 I N 0.820 121.333 120.570 -0.096 0.000 2.433 336 I HA 0.246 4.415 4.170 -0.000 0.000 0.292 336 I C -0.790 175.324 176.117 -0.005 0.000 1.001 336 I CA -1.091 60.179 61.300 -0.049 0.000 1.119 336 I CB 1.456 39.431 38.000 -0.042 0.000 1.289 336 I HN -0.058 nan 8.210 nan 0.000 0.438 337 N N 4.648 123.348 118.700 0.001 0.000 2.454 337 N HA 0.526 5.266 4.740 -0.000 0.000 0.291 337 N C -1.714 173.805 175.510 0.015 0.000 1.079 337 N CA -0.359 52.702 53.050 0.018 0.000 0.893 337 N CB 1.974 40.477 38.487 0.026 0.000 1.512 337 N HN 0.265 nan 8.380 nan 0.000 0.497 338 V N 3.782 123.709 119.914 0.022 0.000 2.334 338 V HA 0.422 4.542 4.120 -0.000 0.000 0.281 338 V C 0.038 176.149 176.094 0.028 0.000 1.016 338 V CA -0.608 61.705 62.300 0.022 0.000 0.832 338 V CB 0.910 32.748 31.823 0.025 0.000 0.999 338 V HN 0.609 nan 8.190 nan 0.000 0.439 339 K N 2.968 123.383 120.400 0.025 0.000 2.132 339 K HA 0.932 5.252 4.320 -0.000 0.000 0.241 339 K C -0.307 176.310 176.600 0.028 0.000 1.000 339 K CA -0.594 55.709 56.287 0.027 0.000 0.911 339 K CB 2.018 34.532 32.500 0.024 0.000 1.093 339 K HN 0.736 nan 8.250 nan 0.000 0.460 340 A N 0.381 123.219 122.820 0.030 0.000 2.572 340 A HA 0.651 4.971 4.320 -0.000 0.000 0.295 340 A C -1.224 176.376 177.584 0.026 0.000 1.072 340 A CA -0.576 51.479 52.037 0.030 0.000 0.691 340 A CB 2.202 21.226 19.000 0.040 0.000 1.291 340 A HN 0.520 nan 8.150 nan 0.000 0.404 341 T N 0.436 115.003 114.554 0.023 0.000 3.041 341 T HA 0.619 4.968 4.350 -0.000 0.000 0.321 341 T C 0.030 174.737 174.700 0.013 0.000 1.184 341 T CA 0.332 62.442 62.100 0.017 0.000 1.050 341 T CB 1.024 69.900 68.868 0.013 0.000 1.159 341 T HN 1.643 nan 8.240 nan 0.000 0.469 342 T N 0.823 115.383 114.554 0.009 0.000 2.754 342 T HA 0.396 4.745 4.350 -0.000 0.000 0.286 342 T C 1.172 175.864 174.700 -0.013 0.000 0.997 342 T CA 0.206 62.307 62.100 0.001 0.000 0.982 342 T CB 0.648 69.517 68.868 0.003 0.000 1.027 342 T HN 0.795 nan 8.240 nan 0.000 0.529 343 T N -2.015 112.522 114.554 -0.028 0.000 3.248 343 T HA 0.254 4.604 4.350 -0.000 0.000 0.271 343 T C 0.036 174.718 174.700 -0.031 0.000 1.005 343 T CA -0.645 61.430 62.100 -0.041 0.000 0.902 343 T CB -0.569 68.250 68.868 -0.081 0.000 1.102 343 T HN 0.735 nan 8.240 nan 0.000 0.548 344 E N 1.665 121.854 120.200 -0.018 0.000 2.228 344 E HA -0.233 4.117 4.350 -0.000 0.000 0.213 344 E C 0.443 177.034 176.600 -0.015 0.000 1.282 344 E CA 0.833 57.225 56.400 -0.013 0.000 0.707 344 E CB -1.684 28.009 29.700 -0.011 0.000 1.150 344 E HN 0.821 nan 8.360 nan 0.000 0.362 345 K N -2.077 118.314 120.400 -0.016 0.000 3.529 345 K HA -0.223 4.096 4.320 -0.000 0.000 0.313 345 K C 0.433 177.025 176.600 -0.014 0.000 1.316 345 K CA 1.467 57.747 56.287 -0.012 0.000 0.988 345 K CB -0.774 31.722 32.500 -0.008 0.000 1.252 345 K HN 0.346 nan 8.250 nan 0.000 0.438 346 L N 0.466 121.674 121.223 -0.025 0.000 2.360 346 L HA 0.543 4.882 4.340 -0.000 0.000 0.271 346 L C 1.304 178.145 176.870 -0.049 0.000 1.057 346 L CA 0.101 54.925 54.840 -0.025 0.000 0.803 346 L CB 1.173 43.216 42.059 -0.026 0.000 1.207 346 L HN 0.325 nan 8.230 nan 0.000 0.445 347 G N 1.311 110.096 108.800 -0.026 0.000 2.877 347 G HA2 -0.347 3.613 3.960 -0.000 0.000 0.279 347 G HA3 -0.347 3.613 3.960 -0.000 0.000 0.279 347 G C 0.131 175.024 174.900 -0.012 0.000 1.431 347 G CA 0.390 45.470 45.100 -0.033 0.000 0.883 347 G HN 0.874 nan 8.290 nan 0.000 0.547 348 F N -0.749 119.229 119.950 0.047 0.000 2.161 348 F HA 0.021 4.548 4.527 -0.000 0.000 0.300 348 F C 2.487 178.330 175.800 0.073 0.000 1.089 348 F CA 1.947 59.981 58.000 0.057 0.000 1.282 348 F CB -0.642 38.392 39.000 0.057 0.000 1.010 348 F HN 0.331 nan 8.300 nan 0.000 0.485 349 I N 1.218 121.469 120.570 -0.532 0.000 2.226 349 I HA -0.169 4.001 4.170 -0.000 0.000 0.245 349 I C 2.835 178.926 176.117 -0.044 0.000 1.100 349 I CA 1.585 62.738 61.300 -0.244 0.000 1.374 349 I CB -1.196 36.580 38.000 -0.373 0.000 1.057 349 I HN 0.415 nan 8.210 nan 0.000 0.413 350 G N -0.051 108.704 108.800 -0.074 0.000 2.430 350 G HA2 -0.154 3.806 3.960 -0.000 0.000 0.216 350 G HA3 -0.154 3.806 3.960 -0.000 0.000 0.216 350 G C 1.781 176.684 174.900 0.004 0.000 1.146 350 G CA 0.035 45.119 45.100 -0.028 0.000 0.793 350 G HN 0.238 nan 8.290 nan 0.000 0.537 351 R N -0.232 120.287 120.500 0.031 0.000 2.280 351 R HA 0.083 4.423 4.340 -0.000 0.000 0.207 351 R C 0.662 176.996 176.300 0.056 0.000 1.043 351 R CA 0.538 56.668 56.100 0.050 0.000 1.006 351 R CB -0.032 30.317 30.300 0.082 0.000 0.885 351 R HN 0.166 nan 8.270 nan 0.000 0.467 352 K N -1.097 119.354 120.400 0.085 0.000 3.399 352 K HA -0.182 4.138 4.320 -0.000 0.000 0.298 352 K C 0.256 176.979 176.600 0.204 0.000 1.326 352 K CA 0.965 57.301 56.287 0.082 0.000 0.874 352 K CB -1.134 31.314 32.500 -0.087 0.000 1.403 352 K HN 0.328 nan 8.250 nan 0.000 0.492 353 E N -0.348 120.021 120.200 0.283 0.000 2.107 353 E HA -0.007 4.343 4.350 -0.000 0.000 0.191 353 E C 1.236 178.068 176.600 0.386 0.000 0.982 353 E CA 1.067 57.644 56.400 0.293 0.000 0.809 353 E CB 0.155 30.005 29.700 0.249 0.000 0.756 353 E HN 0.488 nan 8.360 nan 0.000 0.459 354 G N 0.325 109.417 108.800 0.487 0.000 2.682 354 G HA2 0.525 4.484 3.960 -0.000 0.000 0.303 354 G HA3 0.525 4.484 3.960 -0.000 0.000 0.303 354 G C -1.465 173.525 174.900 0.151 0.000 1.341 354 G CA -0.668 44.573 45.100 0.236 0.000 0.784 354 G HN 0.046 nan 8.290 nan 0.000 0.497 355 M N -0.305 119.205 119.600 -0.150 0.000 2.572 355 M HA 0.863 5.343 4.480 -0.000 0.000 0.299 355 M C -1.046 175.211 176.300 -0.072 0.000 1.205 355 M CA -0.962 54.293 55.300 -0.075 0.000 0.876 355 M CB 2.308 34.799 32.600 -0.182 0.000 1.728 355 M HN 1.138 nan 8.290 nan 0.000 0.458 356 A N 2.317 125.090 122.820 -0.079 0.000 2.384 356 A HA 0.884 5.204 4.320 -0.000 0.000 0.312 356 A C -1.354 176.087 177.584 -0.239 0.000 1.113 356 A CA -0.743 51.150 52.037 -0.241 0.000 0.779 356 A CB 1.965 20.843 19.000 -0.204 0.000 1.307 356 A HN 0.737 nan 8.150 nan 0.000 0.436 357 V N 1.109 120.796 119.914 -0.378 0.000 2.638 357 V HA 0.504 4.624 4.120 -0.000 0.000 0.306 357 V C -1.048 174.960 176.094 -0.143 0.000 1.052 357 V CA -0.358 61.824 62.300 -0.196 0.000 0.885 357 V CB 1.551 33.284 31.823 -0.151 0.000 0.999 357 V HN 0.841 nan 8.190 nan 0.000 0.424 358 L N 4.221 125.471 121.223 0.044 0.000 2.318 358 L HA 0.693 5.033 4.340 -0.000 0.000 0.277 358 L C -0.004 176.914 176.870 0.080 0.000 1.008 358 L CA 0.586 55.526 54.840 0.167 0.000 0.846 358 L CB 1.520 43.728 42.059 0.249 0.000 1.220 358 L HN 0.656 nan 8.230 nan 0.000 0.423 359 S N 2.533 118.271 115.700 0.063 0.000 2.578 359 S HA 0.677 5.147 4.470 -0.000 0.000 0.283 359 S C -0.436 174.183 174.600 0.032 0.000 1.195 359 S CA -0.581 57.638 58.200 0.031 0.000 1.050 359 S CB 1.615 64.821 63.200 0.010 0.000 1.012 359 S HN 0.675 nan 8.310 nan 0.000 0.511 360 S N 1.517 117.227 115.700 0.017 0.000 2.538 360 S HA 0.775 5.245 4.470 -0.000 0.000 0.288 360 S C -1.217 173.383 174.600 0.001 0.000 1.108 360 S CA -0.483 57.725 58.200 0.013 0.000 0.971 360 S CB 0.767 63.976 63.200 0.016 0.000 1.041 360 S HN 0.482 nan 8.310 nan 0.000 0.483 361 V N 4.068 123.982 119.914 0.000 0.000 3.049 361 V HA 0.623 4.743 4.120 -0.000 0.000 0.309 361 V C -1.179 174.922 176.094 0.011 0.000 1.148 361 V CA -1.041 61.255 62.300 -0.006 0.000 0.990 361 V CB 2.609 34.418 31.823 -0.023 0.000 1.039 361 V HN 0.844 nan 8.190 nan 0.000 0.430 362 N N 2.271 120.984 118.700 0.022 0.000 2.314 362 N HA 0.710 5.449 4.740 -0.000 0.000 0.294 362 N C -1.361 174.194 175.510 0.077 0.000 1.029 362 N CA -0.361 52.720 53.050 0.053 0.000 0.845 362 N CB 2.296 40.817 38.487 0.056 0.000 1.321 362 N HN 0.554 nan 8.380 nan 0.000 0.481 363 L N 1.788 123.079 121.223 0.112 0.000 2.329 363 L HA 0.508 4.848 4.340 -0.000 0.000 0.279 363 L C 0.399 177.410 176.870 0.236 0.000 1.014 363 L CA -0.807 54.126 54.840 0.154 0.000 0.814 363 L CB 1.575 43.643 42.059 0.016 0.000 1.257 363 L HN 0.449 nan 8.230 nan 0.000 0.424 364 K N 2.254 122.800 120.400 0.244 0.000 2.238 364 K HA 0.429 4.749 4.320 -0.000 0.000 0.239 364 K C -1.166 175.555 176.600 0.201 0.000 0.987 364 K CA -0.761 55.637 56.287 0.184 0.000 0.857 364 K CB 1.326 33.924 32.500 0.163 0.000 1.154 364 K HN 0.300 nan 8.250 nan 0.000 0.439 365 Y N 0.834 121.237 120.300 0.171 0.000 2.411 365 Y HA 0.052 4.602 4.550 -0.000 0.000 0.333 365 Y C 0.475 176.413 175.900 0.063 0.000 1.186 365 Y CA -0.910 57.186 58.100 -0.006 0.000 1.381 365 Y CB 0.368 38.783 38.460 -0.074 0.000 1.273 365 Y HN 0.457 nan 8.280 nan 0.000 0.546 366 F N 4.005 124.051 119.950 0.160 0.000 2.593 366 F HA -0.102 4.425 4.527 -0.000 0.000 0.393 366 F C 0.454 176.293 175.800 0.066 0.000 1.037 366 F CA -0.478 57.600 58.000 0.131 0.000 1.195 366 F CB 0.022 39.114 39.000 0.153 0.000 1.034 366 F HN 0.413 nan 8.300 nan 0.000 0.552 367 D N 8.340 128.260 120.400 -0.801 0.000 2.359 367 D HA -0.044 4.596 4.640 -0.000 0.000 0.250 367 D C 0.798 176.462 176.300 -1.060 0.000 1.264 367 D CA -0.235 53.285 54.000 -0.799 0.000 0.911 367 D CB -0.009 40.491 40.800 -0.501 0.000 1.056 367 D HN 0.653 nan 8.370 nan 0.000 0.499 368 W N 2.639 123.668 121.300 -0.452 0.000 3.256 368 W HA 0.063 4.723 4.660 -0.000 0.000 0.269 368 W C -0.023 176.480 176.519 -0.028 0.000 1.310 368 W CA -0.344 56.945 57.345 -0.094 0.000 1.673 368 W CB -0.845 28.768 29.460 0.256 0.000 1.115 368 W HN 0.169 nan 8.180 nan 0.000 0.686 369 T N 2.762 117.185 114.554 -0.218 0.000 3.509 369 T HA 0.001 4.350 4.350 -0.000 0.000 0.250 369 T C 0.720 175.419 174.700 -0.001 0.000 1.076 369 T CA 0.009 62.067 62.100 -0.070 0.000 0.966 369 T CB -0.569 68.131 68.868 -0.280 0.000 1.046 369 T HN 0.077 nan 8.240 nan 0.000 0.591 370 R N 0.000 120.528 120.500 0.047 0.000 2.786 370 R HA 0.000 4.340 4.340 -0.000 0.000 0.208 370 R CA 0.000 56.127 56.100 0.044 0.000 0.921 370 R CB 0.000 30.348 30.300 0.080 0.000 0.687 370 R HN 0.000 nan 8.270 nan 0.000 0.535