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 3fv3_1_B DATA FIRST_RESID 1 DATA SEQUENCE DSISLSLINE GPSYASKVSV GSNKQQQTVI IDTGSSDFWV VDSNAQcGKG DATA SEQUENCE VDcKSSGTFT PSSSSSYKNL GAAFTIRYGD GSTSQGTWGK DTVTINGVSI DATA SEQUENCE TGQQIADVTQ TSVDQGILGI GYTSNEAVYD TSGRQTTPNY DNVPVTLKKQ DATA SEQUENCE GKIRTNAYSL YLNSPSAETG TIIFGGVDNA KYSGKLVAEQ VTSSQALTIS DATA SEQUENCE LASVNLKGSS FSFGDGALLD SGTTLTYFPS DFAAQLADKA GARLVQVARD DATA SEQUENCE QYLYFIDcNT DTSGTTVFNF GNGAKITVPN TEYVYQNGDG TcLWGIQPSD DATA SEQUENCE DTILGDNFLR HAYLLYNLDA NTISIAQVKY TTDSSISAV 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 1 D HA 0.000 nan 4.640 nan 0.000 0.175 1 D C 0.000 176.332 176.300 0.053 0.000 2.045 1 D CA 0.000 54.022 54.000 0.036 0.000 0.868 1 D CB 0.000 40.819 40.800 0.032 0.000 0.688 2 S N 0.304 116.039 115.700 0.059 0.000 2.632 2 S HA 0.875 5.345 4.470 -0.000 0.000 0.289 2 S C -0.622 174.033 174.600 0.092 0.000 1.115 2 S CA -0.810 57.441 58.200 0.085 0.000 0.889 2 S CB 1.945 65.190 63.200 0.075 0.000 1.116 2 S HN 0.369 nan 8.310 nan 0.000 0.486 3 I N 1.744 122.399 120.570 0.141 0.000 2.439 3 I HA 0.339 4.508 4.170 -0.000 0.000 0.283 3 I C -0.377 175.838 176.117 0.163 0.000 1.023 3 I CA -0.462 60.926 61.300 0.147 0.000 1.100 3 I CB 1.991 40.091 38.000 0.167 0.000 1.238 3 I HN 0.546 nan 8.210 nan 0.000 0.445 4 S N 6.327 122.084 115.700 0.096 0.000 2.537 4 S HA 0.611 5.081 4.470 -0.000 0.000 0.275 4 S C -0.561 174.083 174.600 0.074 0.000 1.272 4 S CA -0.385 57.855 58.200 0.067 0.000 1.050 4 S CB 1.335 64.561 63.200 0.043 0.000 0.961 4 S HN 0.401 nan 8.310 nan 0.000 0.496 5 L N 3.033 124.289 121.223 0.055 0.000 2.406 5 L HA 0.511 4.851 4.340 -0.000 0.000 0.272 5 L C -0.087 176.796 176.870 0.022 0.000 0.980 5 L CA -0.171 54.700 54.840 0.052 0.000 0.831 5 L CB 1.943 44.064 42.059 0.103 0.000 1.253 5 L HN 0.605 nan 8.230 nan 0.000 0.406 6 S N 5.172 120.888 115.700 0.027 0.000 2.533 6 S HA 0.484 4.953 4.470 -0.000 0.000 0.282 6 S C -0.337 174.279 174.600 0.026 0.000 1.304 6 S CA -0.330 57.889 58.200 0.031 0.000 1.063 6 S CB -0.077 63.141 63.200 0.030 0.000 0.881 6 S HN 0.576 nan 8.310 nan 0.000 0.493 7 L N 5.996 127.245 121.223 0.044 0.000 2.272 7 L HA 0.488 4.828 4.340 -0.000 0.000 0.289 7 L C -0.350 176.586 176.870 0.110 0.000 1.032 7 L CA -0.566 54.320 54.840 0.078 0.000 0.810 7 L CB 1.138 43.253 42.059 0.092 0.000 1.205 7 L HN 0.604 nan 8.230 nan 0.000 0.422 8 I N 3.334 123.937 120.570 0.055 0.000 2.337 8 I HA 0.073 4.242 4.170 -0.000 0.000 0.291 8 I C 0.552 176.595 176.117 -0.123 0.000 1.046 8 I CA -0.223 61.068 61.300 -0.015 0.000 1.324 8 I CB 0.594 38.569 38.000 -0.043 0.000 1.409 8 I HN 0.524 nan 8.210 nan 0.000 0.494 9 N N 6.638 125.227 118.700 -0.186 0.000 2.434 9 N HA -0.020 4.720 4.740 -0.000 0.000 0.273 9 N C 0.589 175.860 175.510 -0.398 0.000 1.210 9 N CA 0.408 53.140 53.050 -0.530 0.000 0.992 9 N CB 0.314 38.631 38.487 -0.284 0.000 1.355 9 N HN 0.525 nan 8.380 nan 0.000 0.495 10 E N 1.695 121.637 120.200 -0.430 0.000 2.479 10 E HA 0.125 4.474 4.350 -0.000 0.000 0.193 10 E C 1.008 177.483 176.600 -0.209 0.000 1.049 10 E CA 0.234 56.487 56.400 -0.245 0.000 0.870 10 E CB 0.261 29.851 29.700 -0.183 0.000 0.944 10 E HN 0.818 nan 8.360 nan 0.000 0.492 11 G N 1.974 110.614 108.800 -0.267 0.000 3.662 11 G HA2 -0.239 3.721 3.960 -0.000 0.000 0.251 11 G HA3 -0.239 3.721 3.960 -0.000 0.000 0.251 11 G C -1.526 173.313 174.900 -0.102 0.000 1.815 11 G CA 0.018 45.028 45.100 -0.151 0.000 1.373 11 G HN 0.211 nan 8.290 nan 0.000 0.571 12 P HA 0.288 nan 4.420 nan 0.000 0.236 12 P C 0.571 177.863 177.300 -0.014 0.000 1.177 12 P CA 2.098 65.211 63.100 0.022 0.000 0.773 12 P CB 0.694 32.416 31.700 0.036 0.000 0.878 13 S N -1.651 113.989 115.700 -0.099 0.000 2.656 13 S HA 0.563 5.033 4.470 -0.000 0.000 0.273 13 S C -2.078 172.393 174.600 -0.215 0.000 1.168 13 S CA -0.658 57.513 58.200 -0.048 0.000 0.817 13 S CB 0.641 63.819 63.200 -0.037 0.000 1.146 13 S HN -0.125 nan 8.310 nan 0.000 0.475 14 Y N 0.651 120.904 120.300 -0.078 0.000 2.350 14 Y HA 0.736 5.286 4.550 -0.000 0.000 0.338 14 Y C 0.382 176.224 175.900 -0.097 0.000 0.961 14 Y CA -0.409 57.640 58.100 -0.086 0.000 1.100 14 Y CB 2.072 40.473 38.460 -0.098 0.000 1.179 14 Y HN 0.884 nan 8.280 nan 0.000 0.454 15 A N 1.828 124.652 122.820 0.006 0.000 2.384 15 A HA 0.929 5.249 4.320 -0.000 0.000 0.312 15 A C -0.915 176.653 177.584 -0.025 0.000 1.113 15 A CA -0.664 51.352 52.037 -0.035 0.000 0.779 15 A CB 1.496 20.458 19.000 -0.063 0.000 1.307 15 A HN 0.575 nan 8.150 nan 0.000 0.436 16 S N -0.006 115.666 115.700 -0.047 0.000 2.569 16 S HA 0.445 4.914 4.470 -0.000 0.000 0.280 16 S C -0.930 173.645 174.600 -0.041 0.000 1.111 16 S CA -0.769 57.408 58.200 -0.037 0.000 0.887 16 S CB 1.615 64.791 63.200 -0.040 0.000 1.095 16 S HN 0.596 nan 8.310 nan 0.000 0.476 17 K N 1.539 121.925 120.400 -0.024 0.000 2.339 17 K HA 0.548 4.868 4.320 -0.000 0.000 0.286 17 K C -1.118 175.469 176.600 -0.022 0.000 1.050 17 K CA -0.251 56.026 56.287 -0.015 0.000 0.956 17 K CB 0.716 33.214 32.500 -0.004 0.000 0.990 17 K HN 0.262 nan 8.250 nan 0.000 0.475 18 V N 1.961 121.867 119.914 -0.013 0.000 2.760 18 V HA 0.219 4.339 4.120 -0.000 0.000 0.309 18 V C -0.607 175.515 176.094 0.046 0.000 1.077 18 V CA -0.908 61.383 62.300 -0.014 0.000 0.910 18 V CB 2.247 34.023 31.823 -0.078 0.000 1.008 18 V HN 0.739 nan 8.190 nan 0.000 0.424 19 S N 2.616 118.342 115.700 0.043 0.000 2.565 19 S HA 0.832 5.302 4.470 -0.000 0.000 0.290 19 S C -0.538 174.102 174.600 0.068 0.000 1.150 19 S CA -0.614 57.622 58.200 0.061 0.000 1.058 19 S CB 1.909 65.139 63.200 0.050 0.000 1.032 19 S HN 0.513 nan 8.310 nan 0.000 0.510 20 V N 1.303 121.256 119.914 0.066 0.000 2.709 20 V HA 0.935 5.055 4.120 -0.000 0.000 0.308 20 V C 0.365 176.561 176.094 0.170 0.000 1.062 20 V CA -0.106 62.192 62.300 -0.004 0.000 0.901 20 V CB 1.025 32.624 31.823 -0.374 0.000 1.003 20 V HN 1.288 nan 8.190 nan 0.000 0.425 21 G N 3.065 111.970 108.800 0.175 0.000 2.612 21 G HA2 0.006 3.966 3.960 -0.000 0.000 0.686 21 G HA3 0.006 3.966 3.960 -0.000 0.000 0.686 21 G C 0.620 175.619 174.900 0.164 0.000 1.274 21 G CA 0.201 45.472 45.100 0.285 0.000 0.849 21 G HN 1.547 nan 8.290 nan 0.000 0.595 22 S N -0.216 115.569 115.700 0.142 0.000 2.400 22 S HA -0.179 4.291 4.470 -0.000 0.000 0.232 22 S C 1.659 176.302 174.600 0.072 0.000 1.025 22 S CA 1.983 60.236 58.200 0.088 0.000 0.993 22 S CB -0.281 62.963 63.200 0.072 0.000 0.808 22 S HN 1.708 nan 8.310 nan 0.000 0.478 23 N N 1.280 120.027 118.700 0.078 0.000 2.276 23 N HA 0.057 4.797 4.740 -0.000 0.000 0.212 23 N C -0.616 174.935 175.510 0.069 0.000 1.127 23 N CA -0.098 52.986 53.050 0.057 0.000 0.834 23 N CB -0.667 37.839 38.487 0.033 0.000 1.014 23 N HN 0.447 nan 8.380 nan 0.000 0.491 24 K N 0.914 121.368 120.400 0.090 0.000 4.040 24 K HA -0.225 4.095 4.320 -0.000 0.000 0.279 24 K C -0.891 175.763 176.600 0.091 0.000 0.890 24 K CA 0.569 56.907 56.287 0.085 0.000 0.782 24 K CB -1.566 30.967 32.500 0.055 0.000 1.613 24 K HN 0.602 nan 8.250 nan 0.000 0.440 25 Q N 1.559 121.444 119.800 0.141 0.000 2.296 25 Q HA 0.056 4.395 4.340 -0.000 0.000 0.263 25 Q C 0.139 176.212 176.000 0.121 0.000 1.026 25 Q CA 0.042 55.930 55.803 0.143 0.000 0.912 25 Q CB 0.872 29.752 28.738 0.235 0.000 1.198 25 Q HN 0.259 nan 8.270 nan 0.000 0.407 26 Q N 2.764 122.611 119.800 0.078 0.000 2.296 26 Q HA 0.012 4.352 4.340 -0.000 0.000 0.262 26 Q C -0.797 175.238 176.000 0.059 0.000 0.981 26 Q CA 0.008 55.847 55.803 0.059 0.000 0.905 26 Q CB 0.623 29.383 28.738 0.037 0.000 1.186 26 Q HN 0.409 nan 8.270 nan 0.000 0.399 27 Q N 2.400 122.234 119.800 0.057 0.000 2.345 27 Q HA 0.408 4.748 4.340 -0.000 0.000 0.268 27 Q C -1.044 174.967 176.000 0.018 0.000 1.054 27 Q CA -0.558 55.271 55.803 0.045 0.000 0.835 27 Q CB 2.176 30.951 28.738 0.061 0.000 1.339 27 Q HN 0.554 nan 8.270 nan 0.000 0.447 28 T N 1.605 116.156 114.554 -0.004 0.000 2.770 28 T HA 0.516 4.866 4.350 -0.000 0.000 0.297 28 T C -0.013 174.653 174.700 -0.057 0.000 0.997 28 T CA -0.539 61.545 62.100 -0.027 0.000 0.949 28 T CB 0.515 69.368 68.868 -0.026 0.000 0.941 28 T HN 0.435 nan 8.240 nan 0.000 0.457 29 V N 1.577 121.445 119.914 -0.076 0.000 2.823 29 V HA 0.672 4.792 4.120 -0.000 0.000 0.312 29 V C -0.155 175.857 176.094 -0.138 0.000 1.072 29 V CA -1.422 60.801 62.300 -0.127 0.000 0.937 29 V CB 1.451 33.217 31.823 -0.096 0.000 1.013 29 V HN 0.787 nan 8.190 nan 0.000 0.430 30 I N 4.309 124.780 120.570 -0.166 0.000 2.618 30 I HA 0.150 4.319 4.170 -0.000 0.000 0.284 30 I C -0.061 175.972 176.117 -0.140 0.000 1.146 30 I CA 0.055 61.276 61.300 -0.132 0.000 1.425 30 I CB 0.614 38.528 38.000 -0.142 0.000 1.383 30 I HN 0.438 nan 8.210 nan 0.000 0.562 31 I N 5.922 126.426 120.570 -0.110 0.000 2.337 31 I HA 0.136 4.306 4.170 -0.000 0.000 0.291 31 I C -0.158 175.872 176.117 -0.146 0.000 1.046 31 I CA 0.171 61.382 61.300 -0.149 0.000 1.324 31 I CB 0.512 38.419 38.000 -0.155 0.000 1.409 31 I HN 0.507 nan 8.210 nan 0.000 0.494 32 D N 4.279 124.587 120.400 -0.153 0.000 2.421 32 D HA 0.162 4.802 4.640 -0.000 0.000 0.254 32 D C 1.109 177.339 176.300 -0.117 0.000 1.238 32 D CA -0.342 53.596 54.000 -0.105 0.000 0.919 32 D CB 1.222 41.990 40.800 -0.053 0.000 1.152 32 D HN 0.607 nan 8.370 nan 0.000 0.552 33 T N -0.207 114.249 114.554 -0.163 0.000 3.113 33 T HA 0.055 4.404 4.350 -0.000 0.000 0.263 33 T C 1.644 176.324 174.700 -0.033 0.000 1.143 33 T CA 0.656 62.652 62.100 -0.174 0.000 1.090 33 T CB 0.084 68.751 68.868 -0.335 0.000 0.922 33 T HN 0.301 nan 8.240 nan 0.000 0.521 34 G N 0.831 109.641 108.800 0.017 0.000 3.042 34 G HA2 0.376 4.336 3.960 -0.000 0.000 0.212 34 G HA3 0.376 4.336 3.960 -0.000 0.000 0.212 34 G C 0.472 175.461 174.900 0.147 0.000 1.166 34 G CA 0.217 45.365 45.100 0.081 0.000 0.767 34 G HN 0.802 nan 8.290 nan 0.000 0.546 35 S N -2.095 113.702 115.700 0.162 0.000 2.685 35 S HA 0.657 5.127 4.470 -0.000 0.000 0.282 35 S C 0.027 174.751 174.600 0.206 0.000 1.159 35 S CA -0.211 58.138 58.200 0.249 0.000 0.833 35 S CB 1.890 65.353 63.200 0.439 0.000 1.151 35 S HN -0.107 nan 8.310 nan 0.000 0.485 36 S N 0.050 115.904 115.700 0.257 0.000 2.733 36 S HA 0.356 4.826 4.470 -0.000 0.000 0.247 36 S C -1.031 173.739 174.600 0.284 0.000 1.043 36 S CA -0.407 57.918 58.200 0.208 0.000 1.066 36 S CB 0.031 63.331 63.200 0.166 0.000 1.045 36 S HN 0.703 nan 8.310 nan 0.000 0.586 37 D N 1.169 121.820 120.400 0.417 0.000 2.362 37 D HA 0.316 4.956 4.640 -0.000 0.000 0.247 37 D C -1.355 175.234 176.300 0.481 0.000 1.050 37 D CA -0.345 53.986 54.000 0.552 0.000 0.839 37 D CB 1.584 42.801 40.800 0.695 0.000 1.283 37 D HN 0.075 nan 8.370 nan 0.000 0.477 38 F N 4.727 124.802 119.950 0.209 0.000 2.391 38 F HA 0.368 4.895 4.527 -0.000 0.000 0.359 38 F C -0.800 175.002 175.800 0.003 0.000 1.122 38 F CA -1.435 56.584 58.000 0.032 0.000 1.120 38 F CB 0.377 39.375 39.000 -0.003 0.000 1.142 38 F HN 0.322 nan 8.300 nan 0.000 0.483 39 W N 7.527 128.772 121.300 -0.091 0.000 2.950 39 W HA 0.722 5.382 4.660 -0.000 0.000 0.340 39 W C -1.803 174.516 176.519 -0.332 0.000 1.139 39 W CA -1.438 55.658 57.345 -0.415 0.000 1.188 39 W CB 0.612 29.835 29.460 -0.396 0.000 1.426 39 W HN 0.508 nan 8.180 nan 0.000 0.531 40 V N -0.026 119.843 119.914 -0.074 0.000 2.960 40 V HA 0.691 4.810 4.120 -0.000 0.000 0.315 40 V C -0.564 175.692 176.094 0.268 0.000 1.087 40 V CA -1.192 61.068 62.300 -0.066 0.000 0.982 40 V CB 1.118 32.776 31.823 -0.275 0.000 1.039 40 V HN 0.397 nan 8.190 nan 0.000 0.437 41 V N 3.074 123.127 119.914 0.232 0.000 2.427 41 V HA 0.189 4.309 4.120 -0.000 0.000 0.268 41 V C 0.647 176.840 176.094 0.165 0.000 1.046 41 V CA 0.018 62.474 62.300 0.261 0.000 0.970 41 V CB 0.505 32.456 31.823 0.214 0.000 1.001 41 V HN 1.054 nan 8.190 nan 0.000 0.476 42 D N 3.751 124.228 120.400 0.128 0.000 2.472 42 D HA -0.042 4.598 4.640 -0.000 0.000 0.237 42 D C 1.435 177.749 176.300 0.024 0.000 1.141 42 D CA 0.607 54.643 54.000 0.060 0.000 0.875 42 D CB 1.350 42.159 40.800 0.014 0.000 1.192 42 D HN 0.690 nan 8.370 nan 0.000 0.450 43 S N 2.971 118.656 115.700 -0.026 0.000 2.419 43 S HA -0.236 4.234 4.470 -0.000 0.000 0.233 43 S C 1.265 175.850 174.600 -0.026 0.000 1.016 43 S CA 0.844 59.026 58.200 -0.031 0.000 0.974 43 S CB -0.001 63.157 63.200 -0.069 0.000 0.786 43 S HN 0.544 nan 8.310 nan 0.000 0.492 44 N N 1.567 120.246 118.700 -0.034 0.000 2.251 44 N HA 0.441 5.181 4.740 -0.000 0.000 0.217 44 N C 0.077 175.579 175.510 -0.014 0.000 1.124 44 N CA 0.206 53.239 53.050 -0.028 0.000 0.843 44 N CB 0.246 38.708 38.487 -0.041 0.000 1.024 44 N HN 0.555 nan 8.380 nan 0.000 0.501 45 A N 0.346 123.166 122.820 0.001 0.000 2.466 45 A HA 0.149 4.469 4.320 -0.000 0.000 0.238 45 A C 0.247 177.835 177.584 0.006 0.000 1.074 45 A CA -0.079 51.963 52.037 0.009 0.000 0.774 45 A CB 0.114 19.137 19.000 0.037 0.000 1.015 45 A HN 0.522 nan 8.150 nan 0.000 0.498 46 Q N 1.139 120.939 119.800 0.000 0.000 2.372 46 Q HA 0.452 4.792 4.340 -0.000 0.000 0.259 46 Q C -0.915 175.089 176.000 0.007 0.000 0.993 46 Q CA -0.642 55.162 55.803 0.001 0.000 0.854 46 Q CB 0.653 29.387 28.738 -0.007 0.000 1.231 46 Q HN 0.777 nan 8.270 nan 0.000 0.462 47 c N 3.437 122.047 118.600 0.018 0.000 2.689 47 c HA 0.526 5.096 4.570 -0.000 0.000 0.409 47 c C 1.367 175.466 174.090 0.016 0.000 1.293 47 c CA -0.297 56.048 56.329 0.027 0.000 2.136 47 c CB -0.068 42.463 42.510 0.035 0.000 2.719 47 c HN 0.995 nan 8.230 nan 0.000 0.644 48 G N 1.015 109.827 108.800 0.019 0.000 2.664 48 G HA2 0.206 4.166 3.960 -0.000 0.000 0.242 48 G HA3 0.206 4.166 3.960 -0.000 0.000 0.242 48 G C -0.322 174.588 174.900 0.016 0.000 1.225 48 G CA -0.511 44.597 45.100 0.014 0.000 0.849 48 G HN 0.817 nan 8.290 nan 0.000 0.581 49 K N 0.192 120.599 120.400 0.012 0.000 2.491 49 K HA 0.195 4.515 4.320 -0.000 0.000 0.279 49 K C 1.350 177.960 176.600 0.017 0.000 1.026 49 K CA 1.223 57.517 56.287 0.012 0.000 1.070 49 K CB 0.238 32.743 32.500 0.009 0.000 0.887 49 K HN 1.029 nan 8.250 nan 0.000 0.481 50 G N 1.619 110.428 108.800 0.016 0.000 2.166 50 G HA2 -0.255 3.705 3.960 -0.000 0.000 0.260 50 G HA3 -0.255 3.705 3.960 -0.000 0.000 0.260 50 G C 0.040 174.954 174.900 0.023 0.000 0.986 50 G CA 0.199 45.310 45.100 0.018 0.000 0.683 50 G HN 0.428 nan 8.290 nan 0.000 0.527 51 V N 0.601 120.531 119.914 0.027 0.000 2.394 51 V HA 0.459 4.579 4.120 -0.000 0.000 0.282 51 V C 0.147 176.262 176.094 0.035 0.000 1.031 51 V CA -0.397 61.925 62.300 0.036 0.000 0.881 51 V CB 1.847 33.698 31.823 0.046 0.000 0.982 51 V HN 0.253 nan 8.190 nan 0.000 0.451 52 D N 3.490 123.910 120.400 0.034 0.000 2.639 52 D HA 0.121 4.761 4.640 -0.000 0.000 0.233 52 D C 1.170 177.495 176.300 0.041 0.000 1.161 52 D CA -0.325 53.693 54.000 0.030 0.000 1.003 52 D CB 0.257 41.070 40.800 0.022 0.000 1.034 52 D HN 0.741 nan 8.370 nan 0.000 0.514 53 c N 1.134 119.768 118.600 0.055 0.000 2.522 53 c HA 0.245 4.815 4.570 -0.000 0.000 0.271 53 c C 1.476 175.612 174.090 0.077 0.000 1.425 53 c CA -0.305 56.074 56.329 0.083 0.000 1.751 53 c CB -0.579 41.999 42.510 0.114 0.000 1.775 53 c HN 0.309 nan 8.230 nan 0.000 0.557 54 K N 1.783 122.215 120.400 0.053 0.000 2.358 54 K HA 0.078 4.398 4.320 -0.000 0.000 0.197 54 K C 1.808 178.426 176.600 0.029 0.000 1.025 54 K CA 0.759 57.072 56.287 0.044 0.000 1.104 54 K CB 0.210 32.731 32.500 0.034 0.000 0.855 54 K HN 0.692 nan 8.250 nan 0.000 0.531 55 S N -0.442 115.272 115.700 0.024 0.000 2.603 55 S HA 0.033 4.503 4.470 -0.000 0.000 0.220 55 S C 1.174 175.779 174.600 0.007 0.000 0.967 55 S CA 0.144 58.352 58.200 0.013 0.000 0.920 55 S CB 0.171 63.377 63.200 0.009 0.000 0.773 55 S HN -0.058 nan 8.310 nan 0.000 0.529 56 S N 1.246 116.952 115.700 0.009 0.000 2.588 56 S HA 0.638 5.108 4.470 -0.000 0.000 0.245 56 S C 0.518 175.122 174.600 0.006 0.000 1.021 56 S CA -0.084 58.116 58.200 -0.001 0.000 1.006 56 S CB 0.200 63.391 63.200 -0.016 0.000 0.830 56 S HN 1.094 nan 8.310 nan 0.000 0.468 57 G N 1.564 110.374 108.800 0.018 0.000 2.663 57 G HA2 0.043 4.003 3.960 -0.000 0.000 0.686 57 G HA3 0.043 4.003 3.960 -0.000 0.000 0.686 57 G C -0.417 174.511 174.900 0.046 0.000 1.246 57 G CA -0.529 44.589 45.100 0.030 0.000 0.795 57 G HN 0.677 nan 8.290 nan 0.000 0.627 58 T N -1.806 112.783 114.554 0.059 0.000 2.841 58 T HA 0.770 5.120 4.350 -0.000 0.000 0.296 58 T C -1.060 173.720 174.700 0.133 0.000 1.166 58 T CA -0.627 61.523 62.100 0.083 0.000 1.007 58 T CB 2.357 71.254 68.868 0.048 0.000 1.253 58 T HN 1.846 nan 8.240 nan 0.000 0.511 59 F N 1.280 121.202 119.950 -0.047 0.000 2.482 59 F HA 0.636 5.162 4.527 -0.000 0.000 0.331 59 F C -0.462 175.272 175.800 -0.110 0.000 1.115 59 F CA -0.631 57.321 58.000 -0.080 0.000 0.955 59 F CB 2.037 40.974 39.000 -0.106 0.000 1.136 59 F HN 0.712 nan 8.300 nan 0.000 0.452 60 T N 8.712 122.789 114.554 -0.796 0.000 2.947 60 T HA 0.240 4.590 4.350 -0.000 0.000 0.337 60 T C -2.056 171.971 174.700 -1.122 0.000 1.139 60 T CA -1.134 60.544 62.100 -0.703 0.000 0.992 60 T CB 1.219 69.860 68.868 -0.379 0.000 1.043 60 T HN 0.370 nan 8.240 nan 0.000 0.498 61 P HA -0.148 nan 4.420 nan 0.000 0.216 61 P C 1.817 178.792 177.300 -0.542 0.000 1.150 61 P CA 0.898 63.332 63.100 -1.110 0.000 0.837 61 P CB 0.068 31.117 31.700 -1.085 0.000 0.786 62 S N -1.988 113.486 115.700 -0.376 0.000 2.474 62 S HA -0.054 4.416 4.470 -0.000 0.000 0.235 62 S C 1.935 176.440 174.600 -0.159 0.000 0.997 62 S CA 1.194 59.278 58.200 -0.194 0.000 0.949 62 S CB -1.264 61.848 63.200 -0.147 0.000 0.766 62 S HN -0.007 nan 8.310 nan 0.000 0.517 63 S N 0.927 116.492 115.700 -0.224 0.000 2.527 63 S HA 0.223 4.693 4.470 -0.000 0.000 0.222 63 S C 0.787 175.333 174.600 -0.089 0.000 0.985 63 S CA 0.198 58.308 58.200 -0.151 0.000 0.921 63 S CB -0.076 63.018 63.200 -0.178 0.000 0.772 63 S HN 0.591 nan 8.310 nan 0.000 0.529 64 S N 1.374 117.024 115.700 -0.083 0.000 2.422 64 S HA 0.266 4.736 4.470 -0.000 0.000 0.308 64 S C 1.204 175.855 174.600 0.086 0.000 1.097 64 S CA -0.493 57.737 58.200 0.051 0.000 1.099 64 S CB 0.967 64.281 63.200 0.190 0.000 0.976 64 S HN 0.372 nan 8.310 nan 0.000 0.471 65 S N 3.545 119.286 115.700 0.068 0.000 2.442 65 S HA -0.099 4.370 4.470 -0.000 0.000 0.236 65 S C 1.474 176.123 174.600 0.082 0.000 1.007 65 S CA 1.168 59.405 58.200 0.061 0.000 0.965 65 S CB -0.449 62.776 63.200 0.041 0.000 0.773 65 S HN 0.840 nan 8.310 nan 0.000 0.504 66 S N -1.091 114.676 115.700 0.112 0.000 2.540 66 S HA 0.259 4.729 4.470 -0.000 0.000 0.218 66 S C 0.159 174.835 174.600 0.126 0.000 0.977 66 S CA -0.763 57.496 58.200 0.098 0.000 0.918 66 S CB -0.716 62.532 63.200 0.079 0.000 0.806 66 S HN 0.520 nan 8.310 nan 0.000 0.496 67 Y N 3.855 124.201 120.300 0.078 0.000 2.526 67 Y HA 0.326 4.876 4.550 -0.000 0.000 0.330 67 Y C -0.082 175.854 175.900 0.059 0.000 1.156 67 Y CA 0.045 58.206 58.100 0.101 0.000 1.419 67 Y CB 0.455 39.002 38.460 0.146 0.000 1.250 67 Y HN -0.026 nan 8.280 nan 0.000 0.540 68 K N 5.387 125.405 120.400 -0.636 0.000 2.413 68 K HA 0.172 4.492 4.320 -0.000 0.000 0.257 68 K C -1.222 175.052 176.600 -0.543 0.000 0.946 68 K CA -0.972 55.081 56.287 -0.390 0.000 0.823 68 K CB 1.412 33.773 32.500 -0.231 0.000 1.109 68 K HN 0.663 nan 8.250 nan 0.000 0.427 69 N N 3.360 121.955 118.700 -0.175 0.000 2.430 69 N HA 0.109 4.849 4.740 -0.000 0.000 0.265 69 N C 0.527 176.021 175.510 -0.028 0.000 1.100 69 N CA -0.136 52.904 53.050 -0.017 0.000 0.961 69 N CB 0.581 39.161 38.487 0.153 0.000 1.075 69 N HN 0.557 nan 8.380 nan 0.000 0.478 70 L N 2.733 123.951 121.223 -0.008 0.000 2.446 70 L HA 0.206 4.545 4.340 -0.000 0.000 0.219 70 L C 1.566 178.462 176.870 0.044 0.000 1.116 70 L CA 0.519 55.360 54.840 0.003 0.000 0.844 70 L CB -0.444 41.615 42.059 0.001 0.000 0.970 70 L HN 0.905 nan 8.230 nan 0.000 0.457 71 G N 0.250 109.099 108.800 0.080 0.000 2.184 71 G HA2 -0.313 3.646 3.960 -0.000 0.000 0.264 71 G HA3 -0.313 3.646 3.960 -0.000 0.000 0.264 71 G C 0.395 175.357 174.900 0.105 0.000 0.975 71 G CA 0.221 45.368 45.100 0.079 0.000 0.642 71 G HN 0.516 nan 8.290 nan 0.000 0.536 72 A N 0.082 123.000 122.820 0.164 0.000 2.310 72 A HA 0.911 5.231 4.320 -0.000 0.000 0.299 72 A C 0.727 178.499 177.584 0.315 0.000 1.147 72 A CA 0.798 52.968 52.037 0.222 0.000 0.818 72 A CB 0.927 20.056 19.000 0.216 0.000 1.096 72 A HN 2.022 nan 8.150 nan 0.000 0.495 73 A N 1.282 124.238 122.820 0.227 0.000 2.425 73 A HA 0.543 4.863 4.320 -0.000 0.000 0.249 73 A C -0.465 177.237 177.584 0.196 0.000 1.084 73 A CA -0.083 52.043 52.037 0.148 0.000 0.781 73 A CB -0.067 18.976 19.000 0.071 0.000 1.019 73 A HN 1.270 nan 8.150 nan 0.000 0.490 74 F N 1.590 121.405 119.950 -0.225 0.000 2.469 74 F HA 0.670 5.197 4.527 -0.000 0.000 0.332 74 F C 0.075 175.712 175.800 -0.272 0.000 1.103 74 F CA -0.012 57.725 58.000 -0.439 0.000 0.979 74 F CB 2.131 40.492 39.000 -1.065 0.000 1.137 74 F HN 0.572 nan 8.300 nan 0.000 0.463 75 T N 7.624 121.536 114.554 -1.071 0.000 3.041 75 T HA 0.622 4.972 4.350 -0.000 0.000 0.321 75 T C -1.849 172.226 174.700 -1.041 0.000 1.184 75 T CA -0.486 61.048 62.100 -0.942 0.000 1.050 75 T CB 0.870 69.500 68.868 -0.397 0.000 1.159 75 T HN 0.762 nan 8.240 nan 0.000 0.469 76 I N 3.299 123.320 120.570 -0.915 0.000 2.827 76 I HA 0.694 4.864 4.170 -0.000 0.000 0.298 76 I C -1.314 174.486 176.117 -0.528 0.000 1.235 76 I CA -0.954 59.957 61.300 -0.649 0.000 1.021 76 I CB 1.939 39.574 38.000 -0.609 0.000 1.259 76 I HN 0.693 nan 8.210 nan 0.000 0.427 77 R N 5.300 125.528 120.500 -0.452 0.000 2.575 77 R HA 0.493 4.833 4.340 -0.000 0.000 0.293 77 R C -1.998 174.103 176.300 -0.333 0.000 0.983 77 R CA -0.402 55.509 56.100 -0.316 0.000 0.887 77 R CB 1.430 31.634 30.300 -0.159 0.000 1.184 77 R HN 0.554 nan 8.270 nan 0.000 0.445 78 Y N 0.883 121.194 120.300 0.019 0.000 2.458 78 Y HA 0.320 4.870 4.550 -0.000 0.000 0.322 78 Y C 1.669 177.570 175.900 0.003 0.000 1.259 78 Y CA 0.292 58.413 58.100 0.035 0.000 1.302 78 Y CB 1.296 39.796 38.460 0.067 0.000 1.314 78 Y HN 0.841 nan 8.280 nan 0.000 0.509 79 G N 0.056 108.960 108.800 0.173 0.000 2.450 79 G HA2 -0.288 3.672 3.960 -0.000 0.000 0.220 79 G HA3 -0.288 3.672 3.960 -0.000 0.000 0.220 79 G C 0.878 175.783 174.900 0.008 0.000 1.130 79 G CA 1.270 46.393 45.100 0.038 0.000 0.760 79 G HN 0.785 nan 8.290 nan 0.000 0.557 80 D N -1.053 119.371 120.400 0.039 0.000 2.349 80 D HA 0.251 4.891 4.640 -0.000 0.000 0.224 80 D C 1.731 178.060 176.300 0.049 0.000 1.029 80 D CA 0.880 54.894 54.000 0.023 0.000 0.879 80 D CB -0.380 40.432 40.800 0.021 0.000 0.906 80 D HN 0.530 nan 8.370 nan 0.000 0.528 81 G N -0.124 108.718 108.800 0.070 0.000 2.194 81 G HA2 -0.269 3.691 3.960 -0.000 0.000 0.236 81 G HA3 -0.269 3.691 3.960 -0.000 0.000 0.236 81 G C 0.440 175.382 174.900 0.070 0.000 0.987 81 G CA 0.242 45.374 45.100 0.053 0.000 0.635 81 G HN 0.805 nan 8.290 nan 0.000 0.520 82 S N 0.249 116.024 115.700 0.125 0.000 2.593 82 S HA 0.709 5.179 4.470 -0.000 0.000 0.269 82 S C 0.222 174.929 174.600 0.178 0.000 1.334 82 S CA 0.922 59.211 58.200 0.147 0.000 1.015 82 S CB 1.845 65.148 63.200 0.171 0.000 0.912 82 S HN 1.810 nan 8.310 nan 0.000 0.541 83 T N -1.668 112.946 114.554 0.099 0.000 2.883 83 T HA 0.752 5.102 4.350 -0.000 0.000 0.301 83 T C -0.822 173.817 174.700 -0.102 0.000 1.158 83 T CA -0.812 61.269 62.100 -0.033 0.000 1.007 83 T CB 1.484 70.292 68.868 -0.100 0.000 1.186 83 T HN 0.657 nan 8.240 nan 0.000 0.499 84 S N 0.679 116.204 115.700 -0.292 0.000 2.546 84 S HA 0.723 5.193 4.470 -0.000 0.000 0.274 84 S C -1.408 172.912 174.600 -0.467 0.000 1.121 84 S CA -0.854 57.070 58.200 -0.459 0.000 0.887 84 S CB 1.969 64.585 63.200 -0.973 0.000 1.094 84 S HN 0.804 nan 8.310 nan 0.000 0.474 85 Q N 0.032 119.635 119.800 -0.329 0.000 2.389 85 Q HA 0.867 5.207 4.340 -0.000 0.000 0.277 85 Q C 0.216 176.150 176.000 -0.111 0.000 1.082 85 Q CA -0.522 55.126 55.803 -0.259 0.000 0.810 85 Q CB 2.331 30.947 28.738 -0.203 0.000 1.374 85 Q HN 0.911 nan 8.270 nan 0.000 0.422 86 G N -0.251 108.530 108.800 -0.031 0.000 2.512 86 G HA2 0.491 4.451 3.960 -0.000 0.000 0.186 86 G HA3 0.491 4.451 3.960 -0.000 0.000 0.186 86 G C -1.299 173.585 174.900 -0.026 0.000 1.189 86 G CA -0.439 44.646 45.100 -0.026 0.000 0.994 86 G HN 0.485 nan 8.290 nan 0.000 0.506 87 T N 0.188 114.710 114.554 -0.055 0.000 2.900 87 T HA 0.514 4.864 4.350 -0.000 0.000 0.295 87 T C -1.277 173.365 174.700 -0.096 0.000 1.044 87 T CA -0.225 61.863 62.100 -0.019 0.000 0.995 87 T CB 1.794 70.700 68.868 0.063 0.000 1.072 87 T HN 0.412 nan 8.240 nan 0.000 0.473 88 W N 1.179 122.488 121.300 0.015 0.000 2.218 88 W HA 0.557 5.217 4.660 0.000 0.000 0.326 88 W C 0.899 177.366 176.519 -0.087 0.000 1.276 88 W CA 0.213 57.505 57.345 -0.089 0.000 1.210 88 W CB 0.738 30.124 29.460 -0.124 0.000 1.143 88 W HN 0.934 nan 8.180 nan 0.000 0.563 89 G N 1.386 110.261 108.800 0.126 0.000 2.727 89 G HA2 0.728 4.688 3.960 -0.000 0.000 0.289 89 G HA3 0.728 4.688 3.960 -0.000 0.000 0.289 89 G C -1.745 173.020 174.900 -0.225 0.000 1.418 89 G CA -1.115 43.897 45.100 -0.146 0.000 0.818 89 G HN 0.294 nan 8.290 nan 0.000 0.486 90 K N -0.062 120.078 120.400 -0.433 0.000 2.422 90 K HA 0.614 4.933 4.320 -0.000 0.000 0.251 90 K C -1.754 174.685 176.600 -0.267 0.000 0.933 90 K CA -0.770 55.359 56.287 -0.263 0.000 0.798 90 K CB 2.766 35.155 32.500 -0.185 0.000 1.238 90 K HN 0.481 nan 8.250 nan 0.000 0.428 91 D N -0.201 120.140 120.400 -0.098 0.000 2.692 91 D HA 0.184 4.823 4.640 -0.000 0.000 0.290 91 D C -1.199 175.108 176.300 0.012 0.000 1.281 91 D CA -0.327 53.676 54.000 0.004 0.000 0.804 91 D CB 2.101 42.992 40.800 0.152 0.000 1.331 91 D HN 0.348 nan 8.370 nan 0.000 0.432 92 T N 0.511 115.090 114.554 0.043 0.000 2.870 92 T HA 0.426 4.776 4.350 -0.000 0.000 0.300 92 T C -0.015 174.706 174.700 0.036 0.000 0.989 92 T CA -0.193 61.929 62.100 0.036 0.000 1.139 92 T CB 0.642 69.537 68.868 0.045 0.000 0.920 92 T HN 0.103 nan 8.240 nan 0.000 0.537 93 V N 3.915 123.849 119.914 0.034 0.000 2.487 93 V HA 0.457 4.576 4.120 -0.000 0.000 0.298 93 V C 0.121 176.220 176.094 0.009 0.000 1.028 93 V CA -0.739 61.594 62.300 0.054 0.000 0.860 93 V CB 2.189 34.079 31.823 0.112 0.000 0.991 93 V HN 0.979 nan 8.190 nan 0.000 0.427 94 T N 6.451 121.010 114.554 0.009 0.000 2.786 94 T HA 0.671 5.021 4.350 -0.000 0.000 0.283 94 T C -0.433 174.246 174.700 -0.035 0.000 0.992 94 T CA -0.150 61.944 62.100 -0.011 0.000 0.954 94 T CB 0.911 69.785 68.868 0.010 0.000 0.934 94 T HN 0.396 nan 8.240 nan 0.000 0.440 95 I N 3.486 124.020 120.570 -0.060 0.000 2.410 95 I HA 0.316 4.486 4.170 -0.000 0.000 0.286 95 I C 0.367 176.469 176.117 -0.025 0.000 1.009 95 I CA -0.867 60.391 61.300 -0.070 0.000 1.111 95 I CB 1.395 39.303 38.000 -0.154 0.000 1.262 95 I HN 0.571 nan 8.210 nan 0.000 0.443 96 N N 5.236 123.933 118.700 -0.004 0.000 2.698 96 N HA -0.230 4.510 4.740 -0.000 0.000 0.258 96 N C 0.911 176.426 175.510 0.008 0.000 0.978 96 N CA 1.414 54.471 53.050 0.011 0.000 0.777 96 N CB -0.591 37.913 38.487 0.028 0.000 0.907 96 N HN 1.126 nan 8.380 nan 0.000 0.543 97 G N -2.560 106.242 108.800 0.003 0.000 2.225 97 G HA2 -0.290 3.670 3.960 -0.000 0.000 0.254 97 G HA3 -0.290 3.670 3.960 -0.000 0.000 0.254 97 G C 0.027 174.927 174.900 -0.000 0.000 0.988 97 G CA 0.333 45.436 45.100 0.004 0.000 0.625 97 G HN 0.755 nan 8.290 nan 0.000 0.527 98 V N 1.872 121.781 119.914 -0.009 0.000 2.383 98 V HA 0.626 4.746 4.120 -0.000 0.000 0.275 98 V C 0.428 176.505 176.094 -0.027 0.000 1.036 98 V CA -0.121 62.169 62.300 -0.016 0.000 0.889 98 V CB 1.583 33.394 31.823 -0.021 0.000 0.985 98 V HN 0.310 nan 8.190 nan 0.000 0.459 99 S N 6.054 121.745 115.700 -0.016 0.000 2.462 99 S HA 0.696 5.165 4.470 -0.000 0.000 0.294 99 S C -0.199 174.391 174.600 -0.018 0.000 1.144 99 S CA -0.466 57.726 58.200 -0.013 0.000 1.088 99 S CB 1.022 64.223 63.200 0.002 0.000 1.009 99 S HN 0.670 nan 8.310 nan 0.000 0.484 100 I N 0.764 121.321 120.570 -0.022 0.000 2.441 100 I HA 0.648 4.818 4.170 -0.000 0.000 0.295 100 I C 0.164 176.281 176.117 -0.001 0.000 0.994 100 I CA -0.736 60.554 61.300 -0.016 0.000 1.144 100 I CB 1.722 39.703 38.000 -0.031 0.000 1.314 100 I HN 0.506 nan 8.210 nan 0.000 0.445 101 T N 0.875 115.429 114.554 0.001 0.000 2.928 101 T HA 0.574 4.924 4.350 -0.000 0.000 0.284 101 T C 0.971 175.671 174.700 0.001 0.000 1.008 101 T CA -0.020 62.083 62.100 0.005 0.000 1.057 101 T CB 1.332 70.202 68.868 0.004 0.000 1.018 101 T HN 1.540 nan 8.240 nan 0.000 0.493 102 G N 0.973 109.769 108.800 -0.006 0.000 2.249 102 G HA2 -0.245 3.715 3.960 -0.000 0.000 0.273 102 G HA3 -0.245 3.715 3.960 -0.000 0.000 0.273 102 G C -0.072 174.819 174.900 -0.016 0.000 1.036 102 G CA 0.367 45.453 45.100 -0.022 0.000 0.824 102 G HN 1.050 nan 8.290 nan 0.000 0.504 103 Q N 0.091 119.891 119.800 0.000 0.000 2.296 103 Q HA 0.475 4.815 4.340 -0.000 0.000 0.262 103 Q C 0.505 176.512 176.000 0.011 0.000 0.981 103 Q CA -0.181 55.643 55.803 0.034 0.000 0.905 103 Q CB 0.651 29.429 28.738 0.067 0.000 1.186 103 Q HN 0.577 nan 8.270 nan 0.000 0.399 104 Q N 4.609 124.421 119.800 0.020 0.000 2.297 104 Q HA 0.431 4.771 4.340 -0.000 0.000 0.267 104 Q C -0.629 175.383 176.000 0.020 0.000 1.006 104 Q CA -0.190 55.561 55.803 -0.087 0.000 0.896 104 Q CB 0.301 28.809 28.738 -0.382 0.000 1.186 104 Q HN 0.757 nan 8.270 nan 0.000 0.392 105 I N -0.438 120.130 120.570 -0.004 0.000 3.174 105 I HA 0.887 5.056 4.170 -0.000 0.000 0.313 105 I C -1.394 174.622 176.117 -0.168 0.000 1.155 105 I CA -1.483 59.766 61.300 -0.085 0.000 0.977 105 I CB 2.113 39.894 38.000 -0.364 0.000 1.248 105 I HN 0.560 nan 8.210 nan 0.000 0.453 106 A N 1.694 124.210 122.820 -0.506 0.000 2.304 106 A HA 0.514 4.834 4.320 -0.000 0.000 0.323 106 A C -1.119 176.239 177.584 -0.377 0.000 1.195 106 A CA -0.332 51.231 52.037 -0.790 0.000 0.826 106 A CB 0.885 18.688 19.000 -1.996 0.000 1.184 106 A HN 0.774 nan 8.150 nan 0.000 0.496 107 D N 2.542 122.833 120.400 -0.181 0.000 2.411 107 D HA 0.369 5.009 4.640 -0.000 0.000 0.225 107 D C -0.683 175.593 176.300 -0.039 0.000 1.156 107 D CA 0.182 54.173 54.000 -0.015 0.000 0.874 107 D CB 0.743 41.604 40.800 0.102 0.000 1.034 107 D HN 0.144 nan 8.370 nan 0.000 0.502 108 V N 4.041 123.962 119.914 0.010 0.000 2.432 108 V HA 0.238 4.358 4.120 -0.000 0.000 0.275 108 V C 1.426 177.519 176.094 -0.001 0.000 1.043 108 V CA 0.010 62.291 62.300 -0.032 0.000 0.925 108 V CB 1.346 33.089 31.823 -0.134 0.000 0.985 108 V HN 0.812 nan 8.190 nan 0.000 0.466 109 T N 0.926 115.460 114.554 -0.033 0.000 3.044 109 T HA 0.235 4.585 4.350 -0.000 0.000 0.260 109 T C 0.216 174.897 174.700 -0.031 0.000 1.019 109 T CA -0.211 61.876 62.100 -0.021 0.000 0.921 109 T CB 0.026 68.880 68.868 -0.023 0.000 1.053 109 T HN 0.730 nan 8.240 nan 0.000 0.533 110 Q N 0.092 119.855 119.800 -0.061 0.000 2.295 110 Q HA 0.660 5.000 4.340 -0.000 0.000 0.268 110 Q C -1.581 174.357 176.000 -0.104 0.000 1.010 110 Q CA -0.879 54.887 55.803 -0.062 0.000 0.856 110 Q CB 2.153 30.854 28.738 -0.062 0.000 1.349 110 Q HN 0.049 nan 8.270 nan 0.000 0.412 111 T N -0.133 114.387 114.554 -0.058 0.000 2.942 111 T HA 0.360 4.709 4.350 -0.000 0.000 0.327 111 T C -0.237 174.474 174.700 0.018 0.000 1.360 111 T CA 0.136 62.197 62.100 -0.064 0.000 1.055 111 T CB 1.723 70.545 68.868 -0.077 0.000 1.261 111 T HN 0.716 nan 8.240 nan 0.000 0.485 112 S N 1.893 117.614 115.700 0.036 0.000 2.539 112 S HA 0.335 4.805 4.470 -0.000 0.000 0.221 112 S C 0.459 175.123 174.600 0.107 0.000 0.987 112 S CA -0.278 57.959 58.200 0.062 0.000 0.929 112 S CB -0.052 63.174 63.200 0.043 0.000 0.832 112 S HN 0.530 nan 8.310 nan 0.000 0.492 113 V N 2.828 122.847 119.914 0.175 0.000 2.732 113 V HA 0.239 4.359 4.120 -0.000 0.000 0.297 113 V C 0.840 177.055 176.094 0.201 0.000 1.060 113 V CA -0.449 61.986 62.300 0.224 0.000 1.038 113 V CB 1.011 33.081 31.823 0.413 0.000 1.003 113 V HN 0.228 nan 8.190 nan 0.000 0.481 114 D N 1.565 122.039 120.400 0.123 0.000 2.264 114 D HA -0.016 4.624 4.640 -0.000 0.000 0.208 114 D C 0.811 177.159 176.300 0.079 0.000 0.966 114 D CA 0.928 54.977 54.000 0.082 0.000 0.864 114 D CB 0.274 41.097 40.800 0.037 0.000 0.933 114 D HN 0.846 nan 8.370 nan 0.000 0.499 115 Q N -1.773 118.075 119.800 0.081 0.000 2.687 115 Q HA 0.498 4.838 4.340 -0.000 0.000 0.295 115 Q C -0.059 175.809 176.000 -0.220 0.000 0.920 115 Q CA -1.083 54.714 55.803 -0.010 0.000 0.766 115 Q CB 0.623 29.324 28.738 -0.062 0.000 1.467 115 Q HN -0.070 nan 8.270 nan 0.000 0.415 116 G N 0.447 108.981 108.800 -0.443 0.000 2.699 116 G HA2 0.456 4.416 3.960 -0.000 0.000 0.246 116 G HA3 0.456 4.416 3.960 -0.000 0.000 0.246 116 G C -0.522 173.829 174.900 -0.914 0.000 1.219 116 G CA -0.460 43.964 45.100 -1.127 0.000 0.866 116 G HN 0.471 nan 8.290 nan 0.000 0.572 117 I N 0.114 119.984 120.570 -1.166 0.000 2.534 117 I HA 0.170 4.340 4.170 -0.000 0.000 0.288 117 I C -1.005 174.979 176.117 -0.223 0.000 1.077 117 I CA -0.780 60.191 61.300 -0.548 0.000 1.051 117 I CB 2.296 40.091 38.000 -0.342 0.000 1.234 117 I HN 0.287 nan 8.210 nan 0.000 0.425 118 L N 6.766 127.888 121.223 -0.169 0.000 2.315 118 L HA 0.589 4.929 4.340 -0.000 0.000 0.278 118 L C 0.347 177.150 176.870 -0.111 0.000 1.088 118 L CA -0.050 54.654 54.840 -0.228 0.000 0.899 118 L CB 0.407 42.136 42.059 -0.550 0.000 1.277 118 L HN 0.612 nan 8.230 nan 0.000 0.431 119 G N 5.299 114.128 108.800 0.048 0.000 2.364 119 G HA2 0.440 4.400 3.960 -0.000 0.000 0.267 119 G HA3 0.440 4.400 3.960 -0.000 0.000 0.267 119 G C 0.475 175.393 174.900 0.030 0.000 1.233 119 G CA -0.299 44.853 45.100 0.086 0.000 0.885 119 G HN 0.888 nan 8.290 nan 0.000 0.490 120 I N 1.184 121.730 120.570 -0.040 0.000 3.947 120 I HA 0.396 4.566 4.170 -0.000 0.000 0.327 120 I C 0.924 177.059 176.117 0.030 0.000 1.519 120 I CA -0.725 60.540 61.300 -0.060 0.000 1.122 120 I CB 0.466 38.306 38.000 -0.267 0.000 1.146 120 I HN 0.405 nan 8.210 nan 0.000 0.442 121 G N 0.748 109.567 108.800 0.031 0.000 2.516 121 G HA2 0.269 4.229 3.960 -0.000 0.000 0.276 121 G HA3 0.269 4.229 3.960 -0.000 0.000 0.276 121 G C -0.851 174.056 174.900 0.010 0.000 1.390 121 G CA -0.382 44.718 45.100 0.001 0.000 1.050 121 G HN 0.164 nan 8.290 nan 0.000 0.519 122 Y N -0.196 120.154 120.300 0.084 0.000 2.578 122 Y HA 0.093 4.643 4.550 -0.000 0.000 0.339 122 Y C 2.423 178.334 175.900 0.019 0.000 1.231 122 Y CA 0.696 58.826 58.100 0.050 0.000 1.461 122 Y CB 0.752 39.241 38.460 0.048 0.000 1.323 122 Y HN 0.567 nan 8.280 nan 0.000 0.590 123 T N -3.076 111.577 114.554 0.165 0.000 2.881 123 T HA -0.197 4.153 4.350 -0.000 0.000 0.270 123 T C 1.806 176.523 174.700 0.028 0.000 1.068 123 T CA 1.200 63.297 62.100 -0.005 0.000 1.131 123 T CB -0.578 68.237 68.868 -0.089 0.000 0.871 123 T HN 0.644 nan 8.240 nan 0.000 0.479 124 S N 1.396 117.148 115.700 0.088 0.000 2.500 124 S HA -0.026 4.444 4.470 -0.000 0.000 0.239 124 S C 1.655 176.336 174.600 0.136 0.000 0.989 124 S CA 0.877 59.124 58.200 0.078 0.000 0.951 124 S CB -0.646 62.567 63.200 0.022 0.000 0.759 124 S HN 0.516 nan 8.310 nan 0.000 0.523 125 N N 1.466 120.266 118.700 0.167 0.000 2.235 125 N HA 0.181 4.920 4.740 -0.000 0.000 0.209 125 N C -0.637 175.007 175.510 0.223 0.000 1.122 125 N CA -0.214 52.953 53.050 0.195 0.000 0.845 125 N CB 0.073 38.680 38.487 0.201 0.000 1.004 125 N HN 0.525 nan 8.380 nan 0.000 0.499 126 E N 0.184 120.500 120.200 0.193 0.000 2.414 126 E HA 0.152 4.502 4.350 -0.000 0.000 0.263 126 E C -0.217 176.576 176.600 0.322 0.000 1.000 126 E CA -0.076 56.474 56.400 0.249 0.000 0.914 126 E CB 0.654 30.423 29.700 0.115 0.000 0.948 126 E HN 0.237 nan 8.360 nan 0.000 0.444 127 A N 3.227 126.305 122.820 0.430 0.000 2.915 127 A HA 0.183 4.503 4.320 -0.000 0.000 0.292 127 A C 0.529 178.341 177.584 0.380 0.000 1.632 127 A CA -0.462 51.795 52.037 0.366 0.000 1.337 127 A CB -0.630 18.513 19.000 0.237 0.000 1.111 127 A HN 0.458 nan 8.150 nan 0.000 0.569 128 V N -1.063 118.846 119.914 -0.009 0.000 2.988 128 V HA 0.452 4.572 4.120 -0.000 0.000 0.356 128 V C -0.580 175.204 176.094 -0.518 0.000 1.380 128 V CA -0.481 61.693 62.300 -0.210 0.000 1.184 128 V CB -1.809 29.804 31.823 -0.350 0.000 1.204 128 V HN 0.506 nan 8.190 nan 0.000 0.530 129 Y N 0.722 121.087 120.300 0.109 0.000 2.524 129 Y HA 0.724 5.274 4.550 -0.000 0.000 0.344 129 Y C 0.310 176.223 175.900 0.021 0.000 1.012 129 Y CA -1.300 56.832 58.100 0.052 0.000 1.068 129 Y CB 1.197 39.674 38.460 0.028 0.000 1.249 129 Y HN 0.309 nan 8.280 nan 0.000 0.468 130 D N -1.271 119.226 120.400 0.162 0.000 2.433 130 D HA 0.051 4.691 4.640 -0.000 0.000 0.255 130 D C 0.648 176.983 176.300 0.058 0.000 1.226 130 D CA -0.572 53.472 54.000 0.074 0.000 1.015 130 D CB 0.759 41.589 40.800 0.050 0.000 1.091 130 D HN 0.508 nan 8.370 nan 0.000 0.527 131 T N -1.064 113.496 114.554 0.011 0.000 3.324 131 T HA 0.115 4.465 4.350 -0.000 0.000 0.250 131 T C 0.518 175.217 174.700 -0.001 0.000 1.059 131 T CA -0.049 62.046 62.100 -0.007 0.000 0.951 131 T CB -0.761 68.087 68.868 -0.033 0.000 1.030 131 T HN 0.337 nan 8.240 nan 0.000 0.576 132 S N -0.494 115.215 115.700 0.015 0.000 2.523 132 S HA 0.408 4.878 4.470 -0.000 0.000 0.217 132 S C 1.751 176.359 174.600 0.014 0.000 0.996 132 S CA 0.228 58.435 58.200 0.013 0.000 0.921 132 S CB 0.534 63.745 63.200 0.019 0.000 0.829 132 S HN 0.723 nan 8.310 nan 0.000 0.495 133 G N 2.347 111.162 108.800 0.024 0.000 2.217 133 G HA2 -0.288 3.672 3.960 -0.000 0.000 0.246 133 G HA3 -0.288 3.672 3.960 -0.000 0.000 0.246 133 G C 0.215 175.160 174.900 0.076 0.000 0.990 133 G CA 0.001 45.101 45.100 0.000 0.000 0.627 133 G HN 0.507 nan 8.290 nan 0.000 0.522 134 R N 1.205 121.773 120.500 0.113 0.000 2.491 134 R HA 0.384 4.724 4.340 -0.000 0.000 0.283 134 R C 0.412 176.856 176.300 0.239 0.000 1.072 134 R CA -0.141 56.044 56.100 0.143 0.000 1.048 134 R CB 0.295 30.644 30.300 0.082 0.000 0.983 134 R HN 0.417 nan 8.270 nan 0.000 0.450 135 Q N 2.330 122.279 119.800 0.248 0.000 2.293 135 Q HA 0.026 4.366 4.340 -0.000 0.000 0.263 135 Q C 0.305 176.315 176.000 0.016 0.000 1.002 135 Q CA 0.151 56.021 55.803 0.110 0.000 0.910 135 Q CB 1.028 29.804 28.738 0.063 0.000 1.185 135 Q HN 0.817 nan 8.270 nan 0.000 0.401 136 T N -0.397 114.141 114.554 -0.026 0.000 3.001 136 T HA 0.179 4.529 4.350 -0.000 0.000 0.251 136 T C 0.512 175.195 174.700 -0.029 0.000 1.040 136 T CA 0.115 62.217 62.100 0.004 0.000 0.985 136 T CB 0.656 69.554 68.868 0.049 0.000 1.011 136 T HN 0.445 nan 8.240 nan 0.000 0.509 137 T N 2.189 116.682 114.554 -0.101 0.000 2.889 137 T HA 0.547 4.897 4.350 -0.000 0.000 0.315 137 T C -3.166 171.413 174.700 -0.201 0.000 1.291 137 T CA -1.510 60.488 62.100 -0.169 0.000 1.028 137 T CB 1.812 70.510 68.868 -0.283 0.000 1.235 137 T HN -0.167 nan 8.240 nan 0.000 0.491 138 P HA 0.271 nan 4.420 nan 0.000 0.272 138 P C -0.524 176.714 177.300 -0.103 0.000 1.223 138 P CA -0.313 62.715 63.100 -0.120 0.000 0.784 138 P CB 0.242 31.889 31.700 -0.088 0.000 0.923 139 N N 1.044 119.704 118.700 -0.067 0.000 2.416 139 N HA 0.223 4.963 4.740 -0.000 0.000 0.246 139 N C -0.359 175.155 175.510 0.006 0.000 1.260 139 N CA 0.620 53.643 53.050 -0.045 0.000 0.897 139 N CB -0.103 38.346 38.487 -0.063 0.000 1.110 139 N HN 0.487 nan 8.380 nan 0.000 0.439 140 Y N -2.667 117.560 120.300 -0.122 0.000 2.689 140 Y HA 0.507 5.057 4.550 -0.000 0.000 0.333 140 Y C -1.437 174.435 175.900 -0.046 0.000 1.190 140 Y CA -1.571 56.461 58.100 -0.113 0.000 1.063 140 Y CB 0.777 39.118 38.460 -0.199 0.000 1.294 140 Y HN 0.216 nan 8.280 nan 0.000 0.466 141 D N 2.828 123.266 120.400 0.063 0.000 2.338 141 D HA 0.119 4.759 4.640 -0.000 0.000 0.255 141 D C -0.188 176.145 176.300 0.056 0.000 1.237 141 D CA 0.137 54.141 54.000 0.006 0.000 0.883 141 D CB 0.307 41.141 40.800 0.056 0.000 1.087 141 D HN 0.646 nan 8.370 nan 0.000 0.485 142 N N 0.840 119.472 118.700 -0.114 0.000 2.366 142 N HA 0.029 4.769 4.740 -0.000 0.000 0.277 142 N C 1.131 176.680 175.510 0.064 0.000 1.275 142 N CA -0.656 52.413 53.050 0.032 0.000 0.964 142 N CB 0.101 38.551 38.487 -0.061 0.000 1.167 142 N HN 0.035 nan 8.380 nan 0.000 0.568 143 V N 0.274 120.225 119.914 0.062 0.000 2.252 143 V HA -0.163 3.957 4.120 -0.000 0.000 0.249 143 V C -0.753 175.282 176.094 -0.098 0.000 1.056 143 V CA 2.289 64.561 62.300 -0.047 0.000 1.022 143 V CB -1.665 30.055 31.823 -0.172 0.000 0.641 143 V HN 0.647 nan 8.190 nan 0.000 0.445 144 P HA -0.092 nan 4.420 nan 0.000 0.217 144 P C 1.898 179.217 177.300 0.033 0.000 1.150 144 P CA 1.180 64.296 63.100 0.027 0.000 0.832 144 P CB -0.082 31.736 31.700 0.197 0.000 0.787 145 V N -0.475 119.456 119.914 0.028 0.000 2.343 145 V HA -0.240 3.879 4.120 -0.000 0.000 0.247 145 V C 2.270 178.372 176.094 0.014 0.000 1.051 145 V CA 2.561 64.876 62.300 0.025 0.000 1.036 145 V CB -1.782 30.049 31.823 0.014 0.000 0.654 145 V HN 0.196 nan 8.190 nan 0.000 0.451 146 T N 0.275 114.832 114.554 0.005 0.000 2.821 146 T HA -0.062 4.288 4.350 -0.000 0.000 0.267 146 T C 1.906 176.595 174.700 -0.019 0.000 1.046 146 T CA 1.239 63.340 62.100 0.001 0.000 1.139 146 T CB -0.267 68.608 68.868 0.012 0.000 0.871 146 T HN 0.283 nan 8.240 nan 0.000 0.454 147 L N 0.797 121.990 121.223 -0.050 0.000 2.043 147 L HA -0.168 4.171 4.340 -0.000 0.000 0.212 147 L C 2.705 179.569 176.870 -0.011 0.000 1.075 147 L CA 1.526 56.331 54.840 -0.058 0.000 0.752 147 L CB -0.471 41.520 42.059 -0.112 0.000 0.891 147 L HN 0.218 nan 8.230 nan 0.000 0.432 148 K N 0.411 120.817 120.400 0.009 0.000 2.001 148 K HA -0.182 4.138 4.320 -0.000 0.000 0.208 148 K C 2.178 178.787 176.600 0.015 0.000 1.048 148 K CA 1.310 57.610 56.287 0.022 0.000 0.932 148 K CB 0.055 32.575 32.500 0.033 0.000 0.715 148 K HN 0.170 nan 8.250 nan 0.000 0.437 149 K N 0.416 120.823 120.400 0.012 0.000 2.103 149 K HA -0.173 4.147 4.320 -0.000 0.000 0.207 149 K C 1.854 178.458 176.600 0.006 0.000 1.048 149 K CA 1.443 57.736 56.287 0.010 0.000 0.930 149 K CB -0.024 32.483 32.500 0.010 0.000 0.716 149 K HN 0.367 nan 8.250 nan 0.000 0.444 150 Q N -0.392 119.409 119.800 0.002 0.000 2.322 150 Q HA 0.067 4.407 4.340 -0.000 0.000 0.203 150 Q C 0.490 176.491 176.000 0.001 0.000 0.923 150 Q CA 0.271 56.074 55.803 -0.000 0.000 0.949 150 Q CB 0.666 29.401 28.738 -0.005 0.000 1.039 150 Q HN 0.515 nan 8.270 nan 0.000 0.496 151 G N 1.388 110.191 108.800 0.005 0.000 2.143 151 G HA2 -0.268 3.692 3.960 -0.000 0.000 0.248 151 G HA3 -0.268 3.692 3.960 -0.000 0.000 0.248 151 G C 0.884 175.790 174.900 0.010 0.000 0.991 151 G CA 0.357 45.463 45.100 0.009 0.000 0.689 151 G HN 0.146 nan 8.290 nan 0.000 0.522 152 K N -0.294 120.110 120.400 0.006 0.000 2.186 152 K HA 0.281 4.601 4.320 -0.000 0.000 0.202 152 K C 1.615 178.230 176.600 0.025 0.000 1.052 152 K CA 1.466 57.757 56.287 0.007 0.000 0.965 152 K CB 0.081 32.572 32.500 -0.014 0.000 0.746 152 K HN 0.930 nan 8.250 nan 0.000 0.457 153 I N -3.695 116.895 120.570 0.033 0.000 3.074 153 I HA 0.383 4.553 4.170 -0.000 0.000 0.310 153 I C 0.927 177.070 176.117 0.044 0.000 1.153 153 I CA -1.000 60.332 61.300 0.054 0.000 0.993 153 I CB 2.606 40.662 38.000 0.093 0.000 1.237 153 I HN -0.256 nan 8.210 nan 0.000 0.443 154 R N 0.851 121.378 120.500 0.045 0.000 2.112 154 R HA 0.222 4.562 4.340 -0.000 0.000 0.216 154 R C -0.145 176.177 176.300 0.035 0.000 1.080 154 R CA 1.049 57.170 56.100 0.035 0.000 0.996 154 R CB 0.342 30.661 30.300 0.030 0.000 0.902 154 R HN 0.858 nan 8.270 nan 0.000 0.449 155 T N 0.310 114.890 114.554 0.044 0.000 2.893 155 T HA 0.114 4.464 4.350 -0.000 0.000 0.293 155 T C -1.059 173.672 174.700 0.053 0.000 1.027 155 T CA -0.696 61.427 62.100 0.039 0.000 0.988 155 T CB 1.715 70.599 68.868 0.027 0.000 1.043 155 T HN 0.005 nan 8.240 nan 0.000 0.461 156 N N 2.291 121.019 118.700 0.046 0.000 2.549 156 N HA 0.444 5.183 4.740 -0.000 0.000 0.267 156 N C -0.873 174.639 175.510 0.003 0.000 1.182 156 N CA -0.161 52.925 53.050 0.060 0.000 1.019 156 N CB -0.403 38.118 38.487 0.058 0.000 1.380 156 N HN 0.842 nan 8.380 nan 0.000 0.505 157 A N 2.875 125.709 122.820 0.024 0.000 2.604 157 A HA 0.658 4.978 4.320 -0.000 0.000 0.295 157 A C -1.963 175.614 177.584 -0.010 0.000 1.067 157 A CA -0.755 51.208 52.037 -0.123 0.000 0.683 157 A CB 1.045 20.004 19.000 -0.067 0.000 1.281 157 A HN 0.505 nan 8.150 nan 0.000 0.407 158 Y N -1.640 118.663 120.300 0.004 0.000 2.558 158 Y HA 0.787 5.337 4.550 -0.000 0.000 0.333 158 Y C -0.405 175.454 175.900 -0.068 0.000 1.125 158 Y CA -1.152 56.875 58.100 -0.121 0.000 1.039 158 Y CB 0.967 39.187 38.460 -0.399 0.000 1.331 158 Y HN 0.461 nan 8.280 nan 0.000 0.456 159 S N 2.447 118.190 115.700 0.072 0.000 2.489 159 S HA 0.632 5.102 4.470 -0.000 0.000 0.291 159 S C -1.277 173.236 174.600 -0.145 0.000 1.151 159 S CA -0.586 57.606 58.200 -0.014 0.000 1.082 159 S CB 1.244 64.492 63.200 0.081 0.000 1.019 159 S HN 0.649 nan 8.310 nan 0.000 0.492 160 L N 4.186 125.269 121.223 -0.234 0.000 2.305 160 L HA 0.527 4.866 4.340 -0.000 0.000 0.284 160 L C -1.484 175.161 176.870 -0.375 0.000 1.013 160 L CA -0.460 54.246 54.840 -0.224 0.000 0.819 160 L CB 0.913 42.962 42.059 -0.017 0.000 1.227 160 L HN 0.722 nan 8.230 nan 0.000 0.417 161 Y N 5.518 125.579 120.300 -0.397 0.000 2.749 161 Y HA 0.373 4.923 4.550 -0.000 0.000 0.343 161 Y C 0.198 175.967 175.900 -0.218 0.000 1.015 161 Y CA -0.684 57.249 58.100 -0.277 0.000 1.270 161 Y CB 0.718 39.123 38.460 -0.092 0.000 1.097 161 Y HN 0.659 nan 8.280 nan 0.000 0.571 162 L N 2.726 123.658 121.223 -0.486 0.000 2.265 162 L HA -0.147 4.193 4.340 -0.000 0.000 0.215 162 L C 0.998 177.529 176.870 -0.565 0.000 1.117 162 L CA 1.069 55.506 54.840 -0.671 0.000 0.782 162 L CB -0.422 41.140 42.059 -0.829 0.000 0.914 162 L HN 0.750 nan 8.230 nan 0.000 0.441 163 N N -0.738 117.475 118.700 -0.812 0.000 6.874 163 N HA -0.221 4.519 4.740 -0.000 0.000 0.421 163 N C -0.115 175.086 175.510 -0.515 0.000 0.945 163 N CA 0.823 53.424 53.050 -0.748 0.000 1.414 163 N CB -0.375 37.791 38.487 -0.534 0.000 0.811 163 N HN 0.094 nan 8.380 nan 0.000 0.316 164 S N 0.188 115.388 115.700 -0.834 0.000 2.584 164 S HA 0.321 4.791 4.470 -0.000 0.000 0.270 164 S C -1.318 173.055 174.600 -0.378 0.000 1.346 164 S CA -0.383 57.258 58.200 -0.932 0.000 1.018 164 S CB 0.643 63.199 63.200 -1.074 0.000 0.899 164 S HN 0.394 nan 8.310 nan 0.000 0.542 165 P HA -0.080 nan 4.420 nan 0.000 0.218 165 P C 1.224 178.462 177.300 -0.103 0.000 1.148 165 P CA 1.300 64.344 63.100 -0.094 0.000 0.822 165 P CB -0.075 31.614 31.700 -0.017 0.000 0.784 166 S N -2.042 113.578 115.700 -0.132 0.000 2.593 166 S HA 0.313 4.783 4.470 -0.000 0.000 0.217 166 S C 1.024 175.555 174.600 -0.115 0.000 0.966 166 S CA -0.216 57.919 58.200 -0.107 0.000 0.914 166 S CB -0.776 62.370 63.200 -0.090 0.000 0.776 166 S HN 0.094 nan 8.310 nan 0.000 0.523 167 A N 1.590 124.320 122.820 -0.150 0.000 2.462 167 A HA 0.365 4.684 4.320 -0.000 0.000 0.243 167 A C 1.254 178.793 177.584 -0.075 0.000 1.076 167 A CA -0.352 51.612 52.037 -0.122 0.000 0.773 167 A CB 0.222 19.120 19.000 -0.168 0.000 1.010 167 A HN 0.276 nan 8.150 nan 0.000 0.493 168 E N 0.091 120.260 120.200 -0.052 0.000 2.230 168 E HA -0.003 4.347 4.350 -0.000 0.000 0.192 168 E C 0.542 177.129 176.600 -0.022 0.000 0.987 168 E CA 1.559 57.932 56.400 -0.044 0.000 0.841 168 E CB 0.133 29.812 29.700 -0.036 0.000 0.783 168 E HN 0.877 nan 8.360 nan 0.000 0.481 169 T N -2.740 111.818 114.554 0.006 0.000 2.916 169 T HA 0.709 5.059 4.350 -0.000 0.000 0.305 169 T C 0.222 174.958 174.700 0.060 0.000 1.119 169 T CA -0.573 61.554 62.100 0.045 0.000 1.008 169 T CB 2.247 71.140 68.868 0.042 0.000 1.129 169 T HN -0.012 nan 8.240 nan 0.000 0.480 170 G N 0.227 109.077 108.800 0.083 0.000 3.209 170 G HA2 0.759 4.718 3.960 -0.000 0.000 0.236 170 G HA3 0.759 4.718 3.960 -0.000 0.000 0.236 170 G C -1.181 173.795 174.900 0.127 0.000 1.329 170 G CA -0.942 44.197 45.100 0.065 0.000 1.015 170 G HN 0.925 nan 8.290 nan 0.000 0.571 171 T N 0.016 114.667 114.554 0.160 0.000 2.993 171 T HA 0.454 4.804 4.350 -0.000 0.000 0.312 171 T C -1.090 173.605 174.700 -0.008 0.000 1.115 171 T CA -0.168 61.989 62.100 0.096 0.000 1.027 171 T CB 1.755 70.705 68.868 0.137 0.000 1.116 171 T HN 0.526 nan 8.240 nan 0.000 0.464 172 I N 3.426 123.932 120.570 -0.106 0.000 2.441 172 I HA 0.619 4.789 4.170 -0.000 0.000 0.295 172 I C -1.250 174.720 176.117 -0.245 0.000 0.994 172 I CA -1.329 59.818 61.300 -0.256 0.000 1.144 172 I CB 0.800 38.523 38.000 -0.463 0.000 1.314 172 I HN 0.629 nan 8.210 nan 0.000 0.445 173 I N 7.827 128.262 120.570 -0.225 0.000 2.382 173 I HA 0.272 4.442 4.170 -0.000 0.000 0.285 173 I C -0.906 175.118 176.117 -0.155 0.000 1.007 173 I CA -0.464 60.770 61.300 -0.110 0.000 1.142 173 I CB 0.948 38.961 38.000 0.020 0.000 1.289 173 I HN 0.388 nan 8.210 nan 0.000 0.453 174 F N 4.077 124.060 119.950 0.055 0.000 2.467 174 F HA 0.373 4.900 4.527 -0.000 0.000 0.362 174 F C 1.514 177.358 175.800 0.074 0.000 1.090 174 F CA 0.216 58.268 58.000 0.086 0.000 1.202 174 F CB 0.823 39.841 39.000 0.030 0.000 1.113 174 F HN 0.749 nan 8.300 nan 0.000 0.541 175 G N 2.002 110.943 108.800 0.234 0.000 2.176 175 G HA2 0.072 4.032 3.960 -0.000 0.000 0.252 175 G HA3 0.072 4.032 3.960 -0.000 0.000 0.252 175 G C 0.095 175.056 174.900 0.102 0.000 1.024 175 G CA -0.108 45.080 45.100 0.146 0.000 0.755 175 G HN 1.354 nan 8.290 nan 0.000 0.507 176 G N -2.584 106.274 108.800 0.096 0.000 2.608 176 G HA2 0.742 4.702 3.960 -0.000 0.000 0.291 176 G HA3 0.742 4.702 3.960 -0.000 0.000 0.291 176 G C -1.403 173.558 174.900 0.103 0.000 1.425 176 G CA 0.180 45.330 45.100 0.082 0.000 0.787 176 G HN 1.565 nan 8.290 nan 0.000 0.484 177 V N -0.033 119.946 119.914 0.108 0.000 2.733 177 V HA 0.647 4.767 4.120 -0.000 0.000 0.306 177 V C -1.663 174.491 176.094 0.099 0.000 1.084 177 V CA -0.825 61.579 62.300 0.172 0.000 0.905 177 V CB 2.073 33.988 31.823 0.152 0.000 1.010 177 V HN 0.749 nan 8.190 nan 0.000 0.424 178 D N 4.668 125.128 120.400 0.099 0.000 2.428 178 D HA 0.302 4.942 4.640 -0.000 0.000 0.221 178 D C 0.757 176.857 176.300 -0.334 0.000 1.123 178 D CA -0.080 53.860 54.000 -0.101 0.000 0.869 178 D CB 0.947 41.699 40.800 -0.081 0.000 1.032 178 D HN 0.629 nan 8.370 nan 0.000 0.506 179 N N 2.360 120.907 118.700 -0.255 0.000 2.512 179 N HA -0.082 4.658 4.740 -0.000 0.000 0.183 179 N C 1.298 176.408 175.510 -0.668 0.000 1.073 179 N CA 0.267 53.060 53.050 -0.427 0.000 0.911 179 N CB 0.311 38.672 38.487 -0.209 0.000 0.964 179 N HN 0.457 nan 8.380 nan 0.000 0.447 180 A N 0.689 123.231 122.820 -0.463 0.000 2.119 180 A HA 0.004 4.324 4.320 -0.000 0.000 0.216 180 A C 1.781 179.097 177.584 -0.446 0.000 1.152 180 A CA 0.841 52.639 52.037 -0.399 0.000 0.708 180 A CB 0.009 18.861 19.000 -0.247 0.000 0.805 180 A HN 0.095 nan 8.150 nan 0.000 0.460 181 K N -0.622 119.442 120.400 -0.561 0.000 2.437 181 K HA 0.232 4.552 4.320 -0.000 0.000 0.205 181 K C -0.955 175.529 176.600 -0.194 0.000 1.026 181 K CA -0.156 55.904 56.287 -0.378 0.000 1.153 181 K CB 0.111 32.351 32.500 -0.433 0.000 0.863 181 K HN 0.736 nan 8.250 nan 0.000 0.502 182 Y N -4.042 116.094 120.300 -0.274 0.000 2.597 182 Y HA 0.511 5.061 4.550 -0.000 0.000 0.340 182 Y C -0.655 175.173 175.900 -0.120 0.000 1.097 182 Y CA -1.456 56.550 58.100 -0.157 0.000 1.037 182 Y CB 0.879 39.248 38.460 -0.151 0.000 1.305 182 Y HN -0.315 nan 8.280 nan 0.000 0.463 183 S N 1.352 117.118 115.700 0.110 0.000 2.585 183 S HA 0.682 5.152 4.470 -0.000 0.000 0.277 183 S C 0.508 175.204 174.600 0.161 0.000 1.241 183 S CA 0.074 58.313 58.200 0.064 0.000 1.041 183 S CB 0.907 64.128 63.200 0.034 0.000 0.987 183 S HN 1.606 nan 8.310 nan 0.000 0.512 184 G N 2.910 111.771 108.800 0.101 0.000 2.569 184 G HA2 -0.214 3.746 3.960 -0.000 0.000 0.259 184 G HA3 -0.214 3.746 3.960 -0.000 0.000 0.259 184 G C -0.952 174.059 174.900 0.185 0.000 1.263 184 G CA -0.216 44.948 45.100 0.107 0.000 0.928 184 G HN 0.686 nan 8.290 nan 0.000 0.572 185 K N -0.526 119.945 120.400 0.118 0.000 2.208 185 K HA 0.642 4.962 4.320 -0.000 0.000 0.247 185 K C 0.226 176.796 176.600 -0.050 0.000 0.953 185 K CA -0.846 55.497 56.287 0.094 0.000 0.837 185 K CB 1.874 34.404 32.500 0.049 0.000 1.131 185 K HN 0.431 nan 8.250 nan 0.000 0.431 186 L N 1.954 123.055 121.223 -0.204 0.000 2.490 186 L HA 0.094 4.434 4.340 -0.000 0.000 0.274 186 L C -0.311 176.479 176.870 -0.133 0.000 1.201 186 L CA -0.346 54.318 54.840 -0.293 0.000 0.869 186 L CB 0.420 42.257 42.059 -0.369 0.000 1.123 186 L HN 0.252 nan 8.230 nan 0.000 0.484 187 V N 3.283 123.128 119.914 -0.114 0.000 2.384 187 V HA 0.421 4.541 4.120 -0.000 0.000 0.287 187 V C 0.440 176.485 176.094 -0.081 0.000 1.020 187 V CA -0.779 61.484 62.300 -0.062 0.000 0.850 187 V CB 1.517 33.331 31.823 -0.016 0.000 0.987 187 V HN 0.870 nan 8.190 nan 0.000 0.436 188 A N 5.021 127.803 122.820 -0.062 0.000 2.454 188 A HA 0.509 4.829 4.320 -0.000 0.000 0.260 188 A C 0.157 177.712 177.584 -0.048 0.000 1.106 188 A CA -0.140 51.857 52.037 -0.066 0.000 0.780 188 A CB 0.056 19.030 19.000 -0.044 0.000 1.044 188 A HN 0.737 nan 8.150 nan 0.000 0.498 189 E N 1.721 121.877 120.200 -0.073 0.000 2.183 189 E HA 0.253 4.603 4.350 -0.000 0.000 0.271 189 E C -0.518 176.067 176.600 -0.025 0.000 0.919 189 E CA -0.774 55.602 56.400 -0.040 0.000 0.781 189 E CB 1.687 31.337 29.700 -0.083 0.000 1.140 189 E HN 0.720 nan 8.360 nan 0.000 0.402 190 Q N 1.695 121.503 119.800 0.012 0.000 2.289 190 Q HA 0.104 4.444 4.340 -0.000 0.000 0.273 190 Q C -0.846 175.177 176.000 0.037 0.000 1.029 190 Q CA -0.079 55.738 55.803 0.023 0.000 0.896 190 Q CB 0.557 29.314 28.738 0.031 0.000 1.182 190 Q HN 0.260 nan 8.270 nan 0.000 0.385 191 V N 4.791 124.735 119.914 0.050 0.000 2.521 191 V HA 0.087 4.206 4.120 -0.000 0.000 0.286 191 V C 1.207 177.344 176.094 0.070 0.000 1.034 191 V CA 0.880 63.232 62.300 0.087 0.000 1.045 191 V CB 0.786 32.709 31.823 0.167 0.000 0.974 191 V HN 1.075 nan 8.190 nan 0.000 0.480 192 T N -0.109 114.489 114.554 0.073 0.000 3.092 192 T HA 0.219 4.569 4.350 -0.000 0.000 0.258 192 T C 0.472 175.195 174.700 0.038 0.000 1.031 192 T CA 0.190 62.320 62.100 0.050 0.000 0.925 192 T CB 0.292 69.194 68.868 0.057 0.000 1.036 192 T HN 0.543 nan 8.240 nan 0.000 0.544 193 S N 0.577 116.304 115.700 0.045 0.000 2.542 193 S HA 0.518 4.988 4.470 -0.000 0.000 0.293 193 S C 1.222 175.792 174.600 -0.051 0.000 1.089 193 S CA -0.066 58.149 58.200 0.024 0.000 0.961 193 S CB 1.895 65.138 63.200 0.072 0.000 1.062 193 S HN 0.341 nan 8.310 nan 0.000 0.483 194 S N 3.170 118.821 115.700 -0.081 0.000 2.453 194 S HA -0.006 4.464 4.470 -0.000 0.000 0.231 194 S C 1.124 175.604 174.600 -0.201 0.000 1.005 194 S CA 0.517 58.614 58.200 -0.171 0.000 0.949 194 S CB -0.291 62.849 63.200 -0.100 0.000 0.774 194 S HN 0.788 nan 8.310 nan 0.000 0.510 195 Q N 0.016 119.794 119.800 -0.036 0.000 2.369 195 Q HA 0.502 4.842 4.340 -0.000 0.000 0.254 195 Q C 0.352 176.501 176.000 0.248 0.000 0.858 195 Q CA 0.400 56.250 55.803 0.078 0.000 0.961 195 Q CB 0.987 29.770 28.738 0.075 0.000 1.119 195 Q HN 0.602 nan 8.270 nan 0.000 0.538 196 A N 0.799 123.762 122.820 0.238 0.000 2.380 196 A HA 0.612 4.932 4.320 -0.000 0.000 0.315 196 A C -0.767 177.009 177.584 0.319 0.000 1.101 196 A CA -0.612 51.581 52.037 0.259 0.000 0.771 196 A CB 0.903 19.998 19.000 0.157 0.000 1.287 196 A HN 0.225 nan 8.150 nan 0.000 0.436 197 L N 2.537 123.905 121.223 0.242 0.000 2.423 197 L HA 0.251 4.591 4.340 -0.000 0.000 0.249 197 L C 0.429 177.401 176.870 0.170 0.000 1.276 197 L CA 0.001 54.971 54.840 0.217 0.000 1.199 197 L CB -0.528 41.651 42.059 0.199 0.000 1.407 197 L HN 0.805 nan 8.230 nan 0.000 0.410 198 T N -0.236 114.412 114.554 0.157 0.000 2.856 198 T HA 0.786 5.136 4.350 -0.000 0.000 0.283 198 T C -0.279 174.481 174.700 0.100 0.000 1.008 198 T CA -0.731 61.439 62.100 0.116 0.000 0.997 198 T CB 2.207 71.144 68.868 0.117 0.000 0.992 198 T HN 0.294 nan 8.240 nan 0.000 0.454 199 I N -1.053 119.577 120.570 0.100 0.000 3.002 199 I HA 0.723 4.893 4.170 -0.000 0.000 0.310 199 I C -0.514 175.730 176.117 0.212 0.000 1.087 199 I CA -1.269 60.100 61.300 0.115 0.000 1.017 199 I CB 2.336 40.355 38.000 0.031 0.000 1.226 199 I HN 0.514 nan 8.210 nan 0.000 0.443 200 S N 3.764 119.593 115.700 0.214 0.000 2.455 200 S HA 0.353 4.823 4.470 -0.000 0.000 0.278 200 S C -0.344 174.451 174.600 0.326 0.000 1.216 200 S CA -0.398 57.937 58.200 0.225 0.000 1.055 200 S CB 0.440 63.727 63.200 0.144 0.000 0.939 200 S HN 0.467 nan 8.310 nan 0.000 0.494 201 L N 4.257 125.651 121.223 0.286 0.000 2.260 201 L HA 0.565 4.905 4.340 -0.000 0.000 0.289 201 L C 0.827 177.762 176.870 0.109 0.000 1.057 201 L CA -0.026 54.852 54.840 0.063 0.000 0.811 201 L CB 0.433 42.506 42.059 0.023 0.000 1.184 201 L HN 0.673 nan 8.230 nan 0.000 0.429 202 A N 3.521 126.334 122.820 -0.011 0.000 1.903 202 A HA 0.306 4.626 4.320 -0.000 0.000 0.213 202 A C 0.790 178.404 177.584 0.050 0.000 1.185 202 A CA 1.084 53.143 52.037 0.036 0.000 0.628 202 A CB -0.326 18.691 19.000 0.028 0.000 0.830 202 A HN 0.898 nan 8.150 nan 0.000 0.446 203 S N -2.852 112.847 115.700 -0.003 0.000 2.595 203 S HA 0.558 5.028 4.470 -0.000 0.000 0.270 203 S C -1.341 173.231 174.600 -0.046 0.000 1.145 203 S CA -0.559 57.666 58.200 0.042 0.000 0.825 203 S CB 1.266 64.491 63.200 0.041 0.000 1.107 203 S HN 0.505 nan 8.310 nan 0.000 0.461 204 V N 2.306 122.222 119.914 0.004 0.000 2.540 204 V HA 0.580 4.700 4.120 -0.000 0.000 0.302 204 V C -0.570 175.488 176.094 -0.061 0.000 1.035 204 V CA -0.732 61.437 62.300 -0.218 0.000 0.873 204 V CB 1.760 33.360 31.823 -0.372 0.000 0.992 204 V HN 0.941 nan 8.190 nan 0.000 0.428 205 N N 3.993 122.606 118.700 -0.146 0.000 2.444 205 N HA 0.529 5.269 4.740 -0.000 0.000 0.262 205 N C -1.576 173.895 175.510 -0.065 0.000 0.974 205 N CA -0.326 52.706 53.050 -0.031 0.000 0.933 205 N CB 1.794 40.260 38.487 -0.036 0.000 1.137 205 N HN 0.582 nan 8.380 nan 0.000 0.498 206 L N 3.926 125.178 121.223 0.049 0.000 2.408 206 L HA 0.451 4.791 4.340 -0.000 0.000 0.268 206 L C -0.110 176.798 176.870 0.062 0.000 0.986 206 L CA -0.365 54.465 54.840 -0.016 0.000 0.820 206 L CB 1.219 43.185 42.059 -0.155 0.000 1.303 206 L HN 0.414 nan 8.230 nan 0.000 0.411 207 K N 4.079 124.487 120.400 0.013 0.000 3.012 207 K HA -0.209 4.111 4.320 -0.000 0.000 0.259 207 K C 0.826 177.436 176.600 0.016 0.000 0.989 207 K CA 1.039 57.335 56.287 0.015 0.000 0.728 207 K CB -2.226 30.281 32.500 0.010 0.000 1.260 207 K HN 1.470 nan 8.250 nan 0.000 0.480 208 G N -0.919 107.887 108.800 0.011 0.000 2.160 208 G HA2 -0.316 3.643 3.960 -0.000 0.000 0.251 208 G HA3 -0.316 3.643 3.960 -0.000 0.000 0.251 208 G C -0.075 174.806 174.900 -0.031 0.000 1.008 208 G CA 0.513 45.608 45.100 -0.008 0.000 0.724 208 G HN 0.414 nan 8.290 nan 0.000 0.514 209 S N -0.801 114.888 115.700 -0.019 0.000 2.513 209 S HA 0.722 5.192 4.470 -0.000 0.000 0.299 209 S C 0.038 174.533 174.600 -0.174 0.000 1.087 209 S CA 0.088 58.197 58.200 -0.153 0.000 1.012 209 S CB 1.945 64.995 63.200 -0.251 0.000 1.044 209 S HN 0.731 nan 8.310 nan 0.000 0.485 210 S N 1.971 117.502 115.700 -0.282 0.000 2.499 210 S HA 0.643 5.113 4.470 -0.000 0.000 0.279 210 S C -1.295 173.081 174.600 -0.373 0.000 1.219 210 S CA -0.502 57.590 58.200 -0.180 0.000 1.062 210 S CB -0.157 62.976 63.200 -0.112 0.000 0.978 210 S HN 0.466 nan 8.310 nan 0.000 0.489 211 F N 3.150 123.075 119.950 -0.042 0.000 2.382 211 F HA 0.350 4.877 4.527 -0.000 0.000 0.361 211 F C 0.733 176.649 175.800 0.193 0.000 1.109 211 F CA -0.649 57.375 58.000 0.039 0.000 1.031 211 F CB 1.645 40.577 39.000 -0.115 0.000 1.234 211 F HN 0.485 nan 8.300 nan 0.000 0.445 212 S N 3.447 119.311 115.700 0.273 0.000 2.549 212 S HA 0.291 4.760 4.470 -0.000 0.000 0.279 212 S C 0.045 174.785 174.600 0.233 0.000 1.321 212 S CA -0.095 58.218 58.200 0.189 0.000 1.054 212 S CB 0.359 63.607 63.200 0.080 0.000 0.899 212 S HN 0.566 nan 8.310 nan 0.000 0.497 213 F N 3.588 123.470 119.950 -0.113 0.000 2.138 213 F HA 0.621 5.148 4.527 -0.000 0.000 0.212 213 F C 1.744 177.427 175.800 -0.194 0.000 1.162 213 F CA 1.034 58.816 58.000 -0.363 0.000 1.251 213 F CB -0.267 38.405 39.000 -0.546 0.000 1.676 213 F HN 0.743 nan 8.300 nan 0.000 0.409 214 G N 0.822 109.551 108.800 -0.119 0.000 2.211 214 G HA2 -0.132 3.828 3.960 -0.000 0.000 0.201 214 G HA3 -0.132 3.828 3.960 -0.000 0.000 0.201 214 G C -0.171 174.622 174.900 -0.178 0.000 0.997 214 G CA 0.140 45.162 45.100 -0.131 0.000 0.652 214 G HN 0.440 nan 8.290 nan 0.000 0.500 215 D N 0.418 120.572 120.400 -0.410 0.000 2.478 215 D HA 0.541 5.181 4.640 -0.000 0.000 0.263 215 D C 1.005 177.397 176.300 0.153 0.000 1.153 215 D CA 0.476 54.342 54.000 -0.224 0.000 1.038 215 D CB 0.852 41.370 40.800 -0.470 0.000 1.120 215 D HN 0.349 nan 8.370 nan 0.000 0.564 216 G N -1.012 107.880 108.800 0.153 0.000 2.467 216 G HA2 0.485 4.445 3.960 -0.000 0.000 0.257 216 G HA3 0.485 4.445 3.960 -0.000 0.000 0.257 216 G C -0.849 174.212 174.900 0.268 0.000 1.227 216 G CA -0.267 44.953 45.100 0.199 0.000 0.835 216 G HN 0.425 nan 8.290 nan 0.000 0.556 217 A N 1.674 124.620 122.820 0.211 0.000 2.343 217 A HA 0.578 4.897 4.320 -0.000 0.000 0.308 217 A C -0.548 177.078 177.584 0.069 0.000 1.092 217 A CA -0.653 51.456 52.037 0.119 0.000 0.751 217 A CB 1.539 20.584 19.000 0.076 0.000 1.203 217 A HN 1.010 nan 8.150 nan 0.000 0.452 218 L N 3.363 124.611 121.223 0.041 0.000 2.410 218 L HA 0.394 4.734 4.340 -0.000 0.000 0.273 218 L C -0.527 176.358 176.870 0.025 0.000 1.152 218 L CA 0.253 55.124 54.840 0.052 0.000 0.855 218 L CB 0.228 42.319 42.059 0.054 0.000 1.129 218 L HN 0.577 nan 8.230 nan 0.000 0.463 219 L N 5.306 126.574 121.223 0.076 0.000 2.407 219 L HA 0.326 4.666 4.340 -0.000 0.000 0.261 219 L C -0.550 176.432 176.870 0.186 0.000 1.108 219 L CA -0.311 54.593 54.840 0.107 0.000 0.995 219 L CB 0.177 42.286 42.059 0.084 0.000 1.349 219 L HN 0.596 nan 8.230 nan 0.000 0.423 220 D N 0.724 121.186 120.400 0.102 0.000 2.427 220 D HA 0.108 4.748 4.640 -0.000 0.000 0.226 220 D C 1.257 177.583 176.300 0.044 0.000 1.076 220 D CA -0.256 53.784 54.000 0.066 0.000 0.849 220 D CB 1.613 42.438 40.800 0.042 0.000 1.052 220 D HN 0.407 nan 8.370 nan 0.000 0.515 221 S N 1.776 117.480 115.700 0.005 0.000 2.419 221 S HA -0.089 4.381 4.470 -0.000 0.000 0.235 221 S C 1.751 176.350 174.600 -0.002 0.000 1.019 221 S CA 0.811 58.989 58.200 -0.036 0.000 0.982 221 S CB -0.113 63.014 63.200 -0.122 0.000 0.789 221 S HN 0.426 nan 8.310 nan 0.000 0.490 222 G N 0.415 109.209 108.800 -0.010 0.000 3.314 222 G HA2 0.364 4.324 3.960 -0.000 0.000 0.238 222 G HA3 0.364 4.324 3.960 -0.000 0.000 0.238 222 G C -0.074 174.824 174.900 -0.004 0.000 1.184 222 G CA -0.170 44.921 45.100 -0.015 0.000 0.806 222 G HN 0.464 nan 8.290 nan 0.000 0.536 223 T N -0.159 114.409 114.554 0.024 0.000 2.807 223 T HA 0.362 4.712 4.350 -0.000 0.000 0.279 223 T C 1.271 176.015 174.700 0.073 0.000 0.993 223 T CA -0.370 61.755 62.100 0.042 0.000 0.970 223 T CB 2.007 70.903 68.868 0.047 0.000 0.950 223 T HN -0.021 nan 8.240 nan 0.000 0.441 224 T N 2.881 117.478 114.554 0.071 0.000 2.809 224 T HA 0.174 4.524 4.350 -0.000 0.000 0.260 224 T C 0.978 175.684 174.700 0.010 0.000 1.039 224 T CA 0.889 63.014 62.100 0.042 0.000 1.141 224 T CB -0.034 68.820 68.868 -0.024 0.000 0.869 224 T HN 0.310 nan 8.240 nan 0.000 0.437 225 L N -0.225 121.005 121.223 0.012 0.000 2.558 225 L HA 0.490 4.830 4.340 -0.000 0.000 0.260 225 L C -0.084 176.712 176.870 -0.123 0.000 1.130 225 L CA -0.950 53.804 54.840 -0.143 0.000 1.049 225 L CB 1.068 42.910 42.059 -0.361 0.000 1.758 225 L HN -0.092 nan 8.230 nan 0.000 0.555 226 T N -0.695 113.657 114.554 -0.337 0.000 2.829 226 T HA 0.576 4.926 4.350 -0.000 0.000 0.280 226 T C -1.450 172.905 174.700 -0.576 0.000 0.999 226 T CA -0.286 61.623 62.100 -0.317 0.000 0.983 226 T CB 0.890 69.637 68.868 -0.202 0.000 0.968 226 T HN 0.154 nan 8.240 nan 0.000 0.446 227 Y N 1.658 121.726 120.300 -0.387 0.000 2.391 227 Y HA 0.670 5.219 4.550 -0.000 0.000 0.341 227 Y C -0.669 174.979 175.900 -0.420 0.000 0.965 227 Y CA -1.045 56.905 58.100 -0.250 0.000 1.067 227 Y CB 1.387 39.780 38.460 -0.112 0.000 1.199 227 Y HN 0.533 nan 8.280 nan 0.000 0.450 228 F N 2.717 122.786 119.950 0.199 0.000 2.593 228 F HA 0.615 5.142 4.527 -0.000 0.000 0.320 228 F C -2.361 173.612 175.800 0.288 0.000 1.060 228 F CA -2.983 55.154 58.000 0.229 0.000 0.940 228 F CB 1.622 40.794 39.000 0.285 0.000 1.268 228 F HN 0.246 nan 8.300 nan 0.000 0.475 229 P HA 0.052 nan 4.420 nan 0.000 0.266 229 P C 0.342 177.875 177.300 0.389 0.000 1.193 229 P CA 0.529 63.871 63.100 0.404 0.000 0.770 229 P CB 0.568 32.494 31.700 0.377 0.000 0.836 230 S N 1.432 117.300 115.700 0.281 0.000 2.372 230 S HA -0.220 4.250 4.470 -0.000 0.000 0.227 230 S C 1.306 176.051 174.600 0.242 0.000 1.044 230 S CA 1.923 60.269 58.200 0.244 0.000 1.050 230 S CB -0.803 62.485 63.200 0.146 0.000 0.901 230 S HN 0.588 nan 8.310 nan 0.000 0.447 231 D N 0.234 120.767 120.400 0.221 0.000 2.097 231 D HA -0.020 4.620 4.640 -0.000 0.000 0.197 231 D C 1.581 178.017 176.300 0.228 0.000 0.984 231 D CA 0.738 54.854 54.000 0.193 0.000 0.826 231 D CB -0.409 40.490 40.800 0.166 0.000 0.973 231 D HN 0.391 nan 8.370 nan 0.000 0.460 232 F N 1.306 121.338 119.950 0.137 0.000 2.102 232 F HA -0.166 4.360 4.527 -0.000 0.000 0.298 232 F C 2.256 178.051 175.800 -0.008 0.000 1.105 232 F CA 1.468 59.514 58.000 0.076 0.000 1.239 232 F CB 0.001 39.092 39.000 0.150 0.000 0.991 232 F HN -0.058 nan 8.300 nan 0.000 0.474 233 A N 0.253 123.189 122.820 0.194 0.000 1.940 233 A HA -0.162 4.158 4.320 -0.000 0.000 0.219 233 A C 2.315 179.917 177.584 0.029 0.000 1.176 233 A CA 1.762 53.895 52.037 0.159 0.000 0.631 233 A CB -1.476 17.783 19.000 0.431 0.000 0.814 233 A HN 0.493 nan 8.150 nan 0.000 0.446 234 A N -0.845 122.038 122.820 0.105 0.000 1.930 234 A HA -0.193 4.127 4.320 -0.000 0.000 0.217 234 A C 2.118 179.636 177.584 -0.110 0.000 1.175 234 A CA 1.592 53.667 52.037 0.064 0.000 0.627 234 A CB -0.526 18.558 19.000 0.140 0.000 0.815 234 A HN 0.658 nan 8.150 nan 0.000 0.443 235 Q N -0.424 119.283 119.800 -0.154 0.000 2.050 235 Q HA -0.112 4.228 4.340 -0.000 0.000 0.202 235 Q C 2.103 177.830 176.000 -0.455 0.000 0.980 235 Q CA 1.518 57.203 55.803 -0.198 0.000 0.840 235 Q CB -0.329 28.321 28.738 -0.146 0.000 0.898 235 Q HN 0.685 nan 8.270 nan 0.000 0.424 236 L N -0.007 120.787 121.223 -0.714 0.000 2.056 236 L HA -0.159 4.181 4.340 -0.000 0.000 0.207 236 L C 2.554 179.119 176.870 -0.508 0.000 1.078 236 L CA 0.878 55.263 54.840 -0.758 0.000 0.749 236 L CB -0.676 41.018 42.059 -0.608 0.000 0.901 236 L HN 0.214 nan 8.230 nan 0.000 0.433 237 A N 0.226 122.699 122.820 -0.579 0.000 1.908 237 A HA -0.327 3.993 4.320 -0.000 0.000 0.218 237 A C 1.955 179.137 177.584 -0.670 0.000 1.181 237 A CA 2.344 53.732 52.037 -1.082 0.000 0.627 237 A CB -0.791 17.446 19.000 -1.271 0.000 0.818 237 A HN 0.486 nan 8.150 nan 0.000 0.445 238 D N -1.043 119.128 120.400 -0.383 0.000 2.117 238 D HA -0.194 4.446 4.640 -0.000 0.000 0.197 238 D C 1.975 178.148 176.300 -0.211 0.000 0.987 238 D CA 1.708 55.573 54.000 -0.225 0.000 0.829 238 D CB -0.019 40.712 40.800 -0.114 0.000 0.961 238 D HN 0.311 nan 8.370 nan 0.000 0.460 239 K N 0.097 120.368 120.400 -0.213 0.000 2.057 239 K HA 0.049 4.369 4.320 -0.000 0.000 0.206 239 K C 1.765 178.244 176.600 -0.203 0.000 1.050 239 K CA 1.409 57.615 56.287 -0.134 0.000 0.935 239 K CB -0.498 31.975 32.500 -0.044 0.000 0.715 239 K HN 0.154 nan 8.250 nan 0.000 0.439 240 A N -0.787 121.818 122.820 -0.358 0.000 2.067 240 A HA 0.201 4.520 4.320 -0.000 0.000 0.217 240 A C 1.478 178.821 177.584 -0.402 0.000 1.156 240 A CA 1.129 52.929 52.037 -0.395 0.000 0.683 240 A CB -0.599 18.007 19.000 -0.656 0.000 0.808 240 A HN 0.532 nan 8.150 nan 0.000 0.455 241 G N -2.055 106.502 108.800 -0.405 0.000 2.137 241 G HA2 0.119 4.079 3.960 -0.000 0.000 0.237 241 G HA3 0.119 4.079 3.960 -0.000 0.000 0.237 241 G C 0.360 175.060 174.900 -0.334 0.000 1.002 241 G CA 0.402 45.330 45.100 -0.287 0.000 0.702 241 G HN 1.514 nan 8.290 nan 0.000 0.515 242 A N -0.260 122.199 122.820 -0.601 0.000 2.332 242 A HA 0.829 5.149 4.320 -0.000 0.000 0.258 242 A C 0.607 178.120 177.584 -0.118 0.000 1.087 242 A CA -0.091 51.650 52.037 -0.493 0.000 0.802 242 A CB 0.580 18.915 19.000 -1.107 0.000 1.042 242 A HN 0.364 nan 8.150 nan 0.000 0.489 243 R N 0.507 121.112 120.500 0.175 0.000 2.561 243 R HA 0.391 4.731 4.340 -0.000 0.000 0.297 243 R C -1.490 175.021 176.300 0.352 0.000 0.969 243 R CA -0.862 55.378 56.100 0.234 0.000 0.879 243 R CB 1.443 31.814 30.300 0.119 0.000 1.178 243 R HN 0.628 nan 8.270 nan 0.000 0.445 244 L N 2.941 124.294 121.223 0.217 0.000 2.367 244 L HA 0.285 4.625 4.340 -0.000 0.000 0.275 244 L C -0.700 176.212 176.870 0.070 0.000 1.129 244 L CA 0.054 54.861 54.840 -0.054 0.000 0.839 244 L CB 1.151 43.091 42.059 -0.199 0.000 1.133 244 L HN 0.291 nan 8.230 nan 0.000 0.453 245 V N 5.192 125.180 119.914 0.122 0.000 2.483 245 V HA 0.296 4.416 4.120 -0.000 0.000 0.297 245 V C -0.223 175.928 176.094 0.095 0.000 1.027 245 V CA -0.724 61.624 62.300 0.081 0.000 0.855 245 V CB 1.555 33.334 31.823 -0.073 0.000 0.995 245 V HN 0.763 nan 8.190 nan 0.000 0.424 246 Q N 2.636 122.447 119.800 0.018 0.000 2.286 246 Q HA 0.211 4.551 4.340 -0.000 0.000 0.265 246 Q C 0.732 176.638 176.000 -0.157 0.000 1.080 246 Q CA -0.142 55.511 55.803 -0.250 0.000 0.906 246 Q CB 1.338 29.890 28.738 -0.310 0.000 1.227 246 Q HN 0.878 nan 8.270 nan 0.000 0.409 247 V N 0.893 120.734 119.914 -0.121 0.000 3.471 247 V HA 0.566 4.685 4.120 -0.000 0.000 0.258 247 V C 0.371 176.430 176.094 -0.057 0.000 1.192 247 V CA 0.684 62.970 62.300 -0.022 0.000 1.116 247 V CB -0.060 31.826 31.823 0.105 0.000 0.792 247 V HN 0.620 nan 8.190 nan 0.000 0.459 248 A N -0.311 122.430 122.820 -0.131 0.000 2.557 248 A HA 0.624 4.944 4.320 -0.000 0.000 0.292 248 A C 0.926 178.418 177.584 -0.154 0.000 1.139 248 A CA -0.068 51.908 52.037 -0.102 0.000 0.665 248 A CB 0.769 19.738 19.000 -0.053 0.000 1.285 248 A HN -0.008 nan 8.150 nan 0.000 0.433 249 R N -0.250 120.196 120.500 -0.089 0.000 2.136 249 R HA -0.185 4.155 4.340 -0.000 0.000 0.242 249 R C -0.331 175.914 176.300 -0.092 0.000 1.131 249 R CA 2.441 58.498 56.100 -0.072 0.000 0.937 249 R CB -0.082 30.203 30.300 -0.025 0.000 0.863 249 R HN 0.743 nan 8.270 nan 0.000 0.435 250 D N -0.377 119.984 120.400 -0.065 0.000 2.623 250 D HA 0.057 4.697 4.640 -0.000 0.000 0.252 250 D C -0.599 175.699 176.300 -0.003 0.000 1.294 250 D CA 0.032 54.034 54.000 0.004 0.000 0.824 250 D CB 0.809 41.644 40.800 0.057 0.000 1.070 250 D HN 0.278 nan 8.370 nan 0.000 0.487 251 Q N 0.729 120.423 119.800 -0.176 0.000 2.321 251 Q HA 0.318 4.658 4.340 -0.000 0.000 0.270 251 Q C -1.704 174.116 176.000 -0.301 0.000 1.032 251 Q CA -0.645 55.103 55.803 -0.091 0.000 0.784 251 Q CB 1.564 30.290 28.738 -0.020 0.000 1.264 251 Q HN -0.023 nan 8.270 nan 0.000 0.448 252 Y N 3.232 123.558 120.300 0.043 0.000 2.341 252 Y HA 0.503 5.053 4.550 -0.000 0.000 0.338 252 Y C -0.537 175.367 175.900 0.008 0.000 0.965 252 Y CA -0.656 57.451 58.100 0.013 0.000 1.108 252 Y CB 1.416 39.853 38.460 -0.038 0.000 1.180 252 Y HN 0.451 nan 8.280 nan 0.000 0.458 253 L N 3.551 124.872 121.223 0.164 0.000 2.362 253 L HA 0.484 4.824 4.340 -0.000 0.000 0.271 253 L C -1.007 175.953 176.870 0.150 0.000 1.002 253 L CA -1.115 53.803 54.840 0.131 0.000 0.818 253 L CB 1.759 43.884 42.059 0.110 0.000 1.298 253 L HN 0.588 nan 8.230 nan 0.000 0.420 254 Y N 1.778 122.237 120.300 0.266 0.000 2.377 254 Y HA 0.270 4.820 4.550 -0.000 0.000 0.330 254 Y C -0.090 175.962 175.900 0.253 0.000 1.108 254 Y CA 0.361 58.656 58.100 0.324 0.000 1.308 254 Y CB 0.645 39.371 38.460 0.443 0.000 1.216 254 Y HN 0.297 nan 8.280 nan 0.000 0.518 255 F N 3.529 123.664 119.950 0.310 0.000 2.541 255 F HA 0.678 5.205 4.527 -0.000 0.000 0.331 255 F C -0.204 175.697 175.800 0.168 0.000 1.057 255 F CA -0.985 57.152 58.000 0.227 0.000 0.975 255 F CB 1.617 40.702 39.000 0.143 0.000 1.246 255 F HN 0.254 nan 8.300 nan 0.000 0.484 256 I N 0.373 121.132 120.570 0.315 0.000 2.913 256 I HA 0.239 4.408 4.170 -0.000 0.000 0.302 256 I C -1.464 174.748 176.117 0.158 0.000 1.246 256 I CA -0.779 60.614 61.300 0.155 0.000 1.010 256 I CB 1.988 40.040 38.000 0.087 0.000 1.259 256 I HN 0.472 nan 8.210 nan 0.000 0.434 257 D N 4.339 124.795 120.400 0.093 0.000 2.487 257 D HA 0.014 4.654 4.640 -0.000 0.000 0.243 257 D C 0.897 177.255 176.300 0.095 0.000 1.154 257 D CA 0.315 54.365 54.000 0.084 0.000 0.876 257 D CB 0.782 41.611 40.800 0.048 0.000 1.161 257 D HN 0.458 nan 8.370 nan 0.000 0.478 258 c N 2.179 120.837 118.600 0.097 0.000 2.410 258 c HA -0.152 4.418 4.570 -0.000 0.000 0.281 258 c C 1.701 175.832 174.090 0.069 0.000 1.318 258 c CA 0.624 57.005 56.329 0.087 0.000 1.776 258 c CB -1.071 41.484 42.510 0.075 0.000 1.942 258 c HN 0.692 nan 8.230 nan 0.000 0.508 259 N N -0.006 118.728 118.700 0.057 0.000 2.314 259 N HA 0.003 4.742 4.740 -0.000 0.000 0.200 259 N C 0.320 175.858 175.510 0.046 0.000 1.135 259 N CA -0.076 53.002 53.050 0.046 0.000 0.835 259 N CB 0.129 38.637 38.487 0.035 0.000 0.989 259 N HN 0.597 nan 8.380 nan 0.000 0.478 260 T N -1.212 113.375 114.554 0.055 0.000 2.908 260 T HA -0.099 4.251 4.350 -0.000 0.000 0.325 260 T C 0.193 174.925 174.700 0.053 0.000 1.092 260 T CA -0.469 61.660 62.100 0.048 0.000 1.125 260 T CB 0.829 69.730 68.868 0.055 0.000 1.016 260 T HN -0.008 nan 8.240 nan 0.000 0.550 261 D N 1.677 122.101 120.400 0.041 0.000 2.363 261 D HA 0.067 4.707 4.640 -0.000 0.000 0.263 261 D C 1.199 177.537 176.300 0.063 0.000 1.258 261 D CA 0.022 54.047 54.000 0.043 0.000 0.907 261 D CB 0.491 41.308 40.800 0.029 0.000 1.107 261 D HN 0.737 nan 8.370 nan 0.000 0.495 262 T N -0.575 114.022 114.554 0.072 0.000 3.174 262 T HA 0.045 4.395 4.350 -0.000 0.000 0.269 262 T C 1.489 176.238 174.700 0.081 0.000 1.017 262 T CA 0.099 62.257 62.100 0.096 0.000 0.899 262 T CB -0.212 68.720 68.868 0.107 0.000 1.077 262 T HN 0.214 nan 8.240 nan 0.000 0.552 263 S N 0.442 116.179 115.700 0.062 0.000 2.481 263 S HA 0.244 4.714 4.470 -0.000 0.000 0.231 263 S C 1.383 176.016 174.600 0.054 0.000 0.996 263 S CA 0.090 58.322 58.200 0.053 0.000 0.942 263 S CB -0.570 62.654 63.200 0.041 0.000 0.768 263 S HN 0.704 nan 8.310 nan 0.000 0.520 264 G N 0.997 109.833 108.800 0.059 0.000 2.525 264 G HA2 0.531 4.491 3.960 -0.000 0.000 0.287 264 G HA3 0.531 4.491 3.960 -0.000 0.000 0.287 264 G C -0.300 174.643 174.900 0.072 0.000 1.350 264 G CA -0.015 45.118 45.100 0.055 0.000 1.039 264 G HN 0.579 nan 8.290 nan 0.000 0.513 265 T N -3.985 110.608 114.554 0.064 0.000 2.883 265 T HA 0.670 5.020 4.350 -0.000 0.000 0.296 265 T C -0.761 173.976 174.700 0.063 0.000 1.117 265 T CA -0.660 61.491 62.100 0.085 0.000 1.006 265 T CB 1.942 70.855 68.868 0.074 0.000 1.191 265 T HN 0.429 nan 8.240 nan 0.000 0.508 266 T N 1.525 116.141 114.554 0.103 0.000 2.792 266 T HA 0.626 4.976 4.350 -0.000 0.000 0.280 266 T C -0.604 174.104 174.700 0.013 0.000 0.990 266 T CA -0.576 61.512 62.100 -0.020 0.000 0.960 266 T CB 1.314 70.118 68.868 -0.107 0.000 0.939 266 T HN 0.661 nan 8.240 nan 0.000 0.439 267 V N 4.022 123.843 119.914 -0.155 0.000 2.459 267 V HA 0.550 4.670 4.120 -0.000 0.000 0.295 267 V C -0.963 174.994 176.094 -0.228 0.000 1.029 267 V CA -0.872 61.416 62.300 -0.020 0.000 0.874 267 V CB 1.096 32.934 31.823 0.025 0.000 0.985 267 V HN 0.790 nan 8.190 nan 0.000 0.438 268 F N 3.505 123.552 119.950 0.162 0.000 2.426 268 F HA 0.514 5.041 4.527 -0.000 0.000 0.348 268 F C 0.567 176.318 175.800 -0.082 0.000 1.124 268 F CA -0.567 57.451 58.000 0.029 0.000 1.008 268 F CB 1.281 40.424 39.000 0.238 0.000 1.139 268 F HN 0.407 nan 8.300 nan 0.000 0.452 269 N N 4.143 122.756 118.700 -0.145 0.000 2.392 269 N HA 0.418 5.158 4.740 -0.000 0.000 0.283 269 N C -1.100 174.243 175.510 -0.277 0.000 1.003 269 N CA -0.352 52.654 53.050 -0.073 0.000 0.892 269 N CB 1.811 40.298 38.487 -0.001 0.000 1.193 269 N HN 0.305 nan 8.380 nan 0.000 0.487 270 F N -0.554 119.483 119.950 0.145 0.000 2.497 270 F HA 0.375 4.902 4.527 -0.000 0.000 0.331 270 F C 1.973 177.824 175.800 0.085 0.000 1.060 270 F CA -0.678 57.392 58.000 0.118 0.000 0.989 270 F CB 0.764 39.828 39.000 0.107 0.000 1.245 270 F HN 0.499 nan 8.300 nan 0.000 0.486 271 G N 0.163 109.122 108.800 0.264 0.000 2.469 271 G HA2 -0.344 3.616 3.960 -0.000 0.000 0.219 271 G HA3 -0.344 3.616 3.960 -0.000 0.000 0.219 271 G C 1.214 176.187 174.900 0.122 0.000 1.150 271 G CA 1.216 46.407 45.100 0.151 0.000 0.763 271 G HN 0.551 nan 8.290 nan 0.000 0.561 272 N N -0.252 118.527 118.700 0.132 0.000 2.270 272 N HA 0.261 5.001 4.740 -0.000 0.000 0.198 272 N C 1.391 176.956 175.510 0.092 0.000 1.117 272 N CA 0.993 54.096 53.050 0.088 0.000 0.845 272 N CB 0.169 38.691 38.487 0.058 0.000 0.980 272 N HN 0.403 nan 8.380 nan 0.000 0.486 273 G N -1.330 107.550 108.800 0.132 0.000 2.184 273 G HA2 -0.161 3.799 3.960 -0.000 0.000 0.206 273 G HA3 -0.161 3.799 3.960 -0.000 0.000 0.206 273 G C 0.258 175.253 174.900 0.158 0.000 0.995 273 G CA -0.038 45.136 45.100 0.124 0.000 0.651 273 G HN 0.586 nan 8.290 nan 0.000 0.511 274 A N 0.161 123.100 122.820 0.199 0.000 2.520 274 A HA 0.535 4.855 4.320 -0.000 0.000 0.235 274 A C 0.532 178.344 177.584 0.380 0.000 1.065 274 A CA 1.415 53.585 52.037 0.221 0.000 0.764 274 A CB 0.393 19.465 19.000 0.119 0.000 1.002 274 A HN 0.871 nan 8.150 nan 0.000 0.502 275 K N 2.279 122.864 120.400 0.308 0.000 2.565 275 K HA 0.518 4.838 4.320 -0.000 0.000 0.249 275 K C -1.802 174.985 176.600 0.312 0.000 0.958 275 K CA -0.555 55.925 56.287 0.321 0.000 0.806 275 K CB 0.929 33.547 32.500 0.196 0.000 1.194 275 K HN 0.562 nan 8.250 nan 0.000 0.434 276 I N 3.332 124.167 120.570 0.441 0.000 2.436 276 I HA 0.252 4.422 4.170 -0.000 0.000 0.289 276 I C -0.334 176.008 176.117 0.376 0.000 1.010 276 I CA -0.582 60.922 61.300 0.341 0.000 1.098 276 I CB 1.940 40.113 38.000 0.289 0.000 1.266 276 I HN 0.576 nan 8.210 nan 0.000 0.434 277 T N 5.664 120.354 114.554 0.227 0.000 2.758 277 T HA 0.521 4.870 4.350 -0.000 0.000 0.285 277 T C -0.032 174.750 174.700 0.137 0.000 0.981 277 T CA -0.398 61.822 62.100 0.200 0.000 0.965 277 T CB 1.614 70.557 68.868 0.124 0.000 0.927 277 T HN 0.225 nan 8.240 nan 0.000 0.448 278 V N 7.262 127.290 119.914 0.190 0.000 2.417 278 V HA 0.402 4.522 4.120 -0.000 0.000 0.291 278 V C -2.045 174.046 176.094 -0.004 0.000 1.024 278 V CA -2.321 59.975 62.300 -0.006 0.000 0.861 278 V CB 1.500 33.510 31.823 0.311 0.000 0.985 278 V HN 0.689 nan 8.190 nan 0.000 0.436 279 P HA 0.150 nan 4.420 nan 0.000 0.271 279 P C 0.017 177.376 177.300 0.097 0.000 1.216 279 P CA -0.147 62.937 63.100 -0.027 0.000 0.776 279 P CB 0.854 32.525 31.700 -0.049 0.000 0.881 280 N N 0.678 119.486 118.700 0.180 0.000 2.512 280 N HA -0.086 4.654 4.740 -0.000 0.000 0.183 280 N C 1.605 177.275 175.510 0.267 0.000 1.073 280 N CA 1.109 54.356 53.050 0.330 0.000 0.911 280 N CB -0.838 37.788 38.487 0.232 0.000 0.964 280 N HN 0.536 nan 8.380 nan 0.000 0.447 281 T N -1.321 113.311 114.554 0.131 0.000 2.822 281 T HA -0.103 4.247 4.350 -0.000 0.000 0.270 281 T C 1.347 176.065 174.700 0.030 0.000 1.064 281 T CA 0.943 63.093 62.100 0.084 0.000 1.131 281 T CB -0.057 68.844 68.868 0.056 0.000 0.858 281 T HN 0.077 nan 8.240 nan 0.000 0.483 282 E N 0.511 120.659 120.200 -0.085 0.000 2.478 282 E HA -0.003 4.347 4.350 -0.000 0.000 0.198 282 E C 0.394 176.668 176.600 -0.543 0.000 1.046 282 E CA 0.580 56.788 56.400 -0.320 0.000 0.870 282 E CB -0.129 29.275 29.700 -0.493 0.000 0.818 282 E HN 0.790 nan 8.360 nan 0.000 0.527 283 Y N -0.871 119.475 120.300 0.077 0.000 2.555 283 Y HA 0.162 4.712 4.550 -0.000 0.000 0.259 283 Y C 0.322 176.333 175.900 0.185 0.000 1.179 283 Y CA -0.179 57.950 58.100 0.048 0.000 1.230 283 Y CB 0.985 39.473 38.460 0.047 0.000 1.146 283 Y HN -0.282 nan 8.280 nan 0.000 0.526 284 V N 0.848 120.896 119.914 0.223 0.000 2.304 284 V HA 0.172 4.292 4.120 -0.000 0.000 0.278 284 V C -1.313 174.874 176.094 0.153 0.000 1.018 284 V CA -1.076 61.351 62.300 0.213 0.000 0.814 284 V CB 0.638 32.564 31.823 0.172 0.000 1.021 284 V HN 0.112 nan 8.190 nan 0.000 0.440 285 Y N 4.136 124.460 120.300 0.039 0.000 2.385 285 Y HA 0.412 4.962 4.550 -0.000 0.000 0.341 285 Y C 0.653 176.555 175.900 0.005 0.000 0.965 285 Y CA -0.400 57.698 58.100 -0.004 0.000 1.180 285 Y CB 1.006 39.442 38.460 -0.039 0.000 1.139 285 Y HN 0.552 nan 8.280 nan 0.000 0.502 286 Q N 5.373 125.003 119.800 -0.283 0.000 2.271 286 Q HA 0.063 4.402 4.340 -0.000 0.000 0.273 286 Q C -0.537 175.376 176.000 -0.145 0.000 1.051 286 Q CA 0.257 55.962 55.803 -0.163 0.000 0.901 286 Q CB 0.505 29.141 28.738 -0.170 0.000 1.174 286 Q HN 0.741 nan 8.270 nan 0.000 0.385 287 N N 0.481 119.200 118.700 0.032 0.000 2.434 287 N HA 0.184 4.924 4.740 -0.000 0.000 0.266 287 N C 1.045 176.582 175.510 0.046 0.000 1.223 287 N CA -0.015 53.085 53.050 0.083 0.000 0.972 287 N CB 0.653 39.235 38.487 0.158 0.000 1.207 287 N HN 0.653 nan 8.380 nan 0.000 0.525 288 G N -0.595 108.237 108.800 0.054 0.000 2.650 288 G HA2 -0.159 3.801 3.960 -0.000 0.000 0.214 288 G HA3 -0.159 3.801 3.960 -0.000 0.000 0.214 288 G C 0.400 175.325 174.900 0.042 0.000 1.136 288 G CA 0.353 45.473 45.100 0.034 0.000 0.789 288 G HN 0.656 nan 8.290 nan 0.000 0.536 289 D N -1.217 119.223 120.400 0.066 0.000 2.368 289 D HA 0.245 4.885 4.640 -0.000 0.000 0.218 289 D C 1.508 177.846 176.300 0.064 0.000 1.112 289 D CA -0.067 53.971 54.000 0.064 0.000 0.834 289 D CB -0.419 40.428 40.800 0.077 0.000 0.953 289 D HN 0.299 nan 8.370 nan 0.000 0.505 290 G N 0.303 109.141 108.800 0.063 0.000 2.143 290 G HA2 -0.240 3.720 3.960 -0.000 0.000 0.248 290 G HA3 -0.240 3.720 3.960 -0.000 0.000 0.248 290 G C 0.351 175.307 174.900 0.094 0.000 0.991 290 G CA 0.586 45.723 45.100 0.062 0.000 0.689 290 G HN 0.847 nan 8.290 nan 0.000 0.522 291 T N -2.840 111.798 114.554 0.139 0.000 2.932 291 T HA 0.686 5.036 4.350 -0.000 0.000 0.289 291 T C -0.183 174.655 174.700 0.230 0.000 1.039 291 T CA -0.357 61.878 62.100 0.226 0.000 1.024 291 T CB 2.794 71.866 68.868 0.340 0.000 1.090 291 T HN 0.691 nan 8.240 nan 0.000 0.496 292 c N 2.379 121.142 118.600 0.271 0.000 2.441 292 c HA 0.592 5.162 4.570 -0.000 0.000 0.318 292 c C 0.263 174.412 174.090 0.100 0.000 1.222 292 c CA -1.019 55.418 56.329 0.180 0.000 1.474 292 c CB 0.453 43.060 42.510 0.163 0.000 2.125 292 c HN 0.906 nan 8.230 nan 0.000 0.479 293 L N 2.231 123.435 121.223 -0.032 0.000 2.439 293 L HA 0.206 4.546 4.340 -0.000 0.000 0.269 293 L C 0.161 177.123 176.870 0.152 0.000 1.179 293 L CA -0.017 54.716 54.840 -0.178 0.000 0.828 293 L CB 0.404 42.341 42.059 -0.205 0.000 1.106 293 L HN 0.682 nan 8.230 nan 0.000 0.467 294 W N 2.014 123.310 121.300 -0.006 0.000 2.150 294 W HA 0.241 4.901 4.660 -0.000 0.000 0.341 294 W C 1.182 177.743 176.519 0.069 0.000 1.276 294 W CA -0.526 56.867 57.345 0.079 0.000 1.238 294 W CB 0.933 30.447 29.460 0.090 0.000 1.128 294 W HN 0.548 nan 8.180 nan 0.000 0.581 295 G N 3.990 112.686 108.800 -0.174 0.000 2.920 295 G HA2 0.093 4.053 3.960 -0.000 0.000 0.208 295 G HA3 0.093 4.053 3.960 -0.000 0.000 0.208 295 G C -0.025 174.633 174.900 -0.403 0.000 1.159 295 G CA -0.116 44.847 45.100 -0.227 0.000 0.784 295 G HN 0.326 nan 8.290 nan 0.000 0.535 296 I N 0.373 120.432 120.570 -0.852 0.000 2.474 296 I HA 0.388 4.558 4.170 -0.000 0.000 0.294 296 I C -0.887 175.016 176.117 -0.357 0.000 1.005 296 I CA -0.748 60.080 61.300 -0.786 0.000 1.113 296 I CB 2.184 39.428 38.000 -1.261 0.000 1.289 296 I HN -0.087 nan 8.210 nan 0.000 0.436 297 Q N 6.510 126.144 119.800 -0.276 0.000 2.421 297 Q HA 0.522 4.862 4.340 -0.000 0.000 0.280 297 Q C -2.648 173.469 176.000 0.194 0.000 1.085 297 Q CA -1.922 53.880 55.803 -0.001 0.000 0.807 297 Q CB 2.546 31.089 28.738 -0.324 0.000 1.405 297 Q HN 0.251 nan 8.270 nan 0.000 0.419 298 P HA 0.300 nan 4.420 nan 0.000 0.282 298 P C -0.686 176.815 177.300 0.336 0.000 1.249 298 P CA -0.157 63.150 63.100 0.346 0.000 0.806 298 P CB 1.419 33.291 31.700 0.287 0.000 0.984 299 S N 0.545 116.430 115.700 0.307 0.000 2.578 299 S HA 0.286 4.755 4.470 -0.000 0.000 0.272 299 S C 0.114 174.829 174.600 0.192 0.000 1.145 299 S CA -0.551 57.796 58.200 0.245 0.000 0.835 299 S CB 0.492 63.852 63.200 0.267 0.000 1.104 299 S HN 0.425 nan 8.310 nan 0.000 0.458 300 D N 1.096 121.576 120.400 0.132 0.000 2.310 300 D HA 0.051 4.691 4.640 -0.000 0.000 0.212 300 D C -0.017 176.349 176.300 0.110 0.000 0.965 300 D CA 0.981 55.048 54.000 0.112 0.000 0.879 300 D CB -0.188 40.658 40.800 0.077 0.000 0.921 300 D HN 0.462 nan 8.370 nan 0.000 0.510 301 D N -0.107 120.350 120.400 0.095 0.000 2.198 301 D HA 0.263 4.902 4.640 -0.000 0.000 0.247 301 D C -0.477 175.885 176.300 0.103 0.000 1.010 301 D CA -0.268 53.777 54.000 0.075 0.000 0.880 301 D CB 1.798 42.603 40.800 0.009 0.000 1.209 301 D HN -0.124 nan 8.370 nan 0.000 0.451 302 T N 2.113 116.728 114.554 0.103 0.000 2.756 302 T HA 0.524 4.874 4.350 -0.000 0.000 0.290 302 T C 0.212 174.890 174.700 -0.037 0.000 0.985 302 T CA -0.387 61.747 62.100 0.056 0.000 0.955 302 T CB 0.390 69.387 68.868 0.215 0.000 0.930 302 T HN 0.194 nan 8.240 nan 0.000 0.451 303 I N 3.895 124.388 120.570 -0.130 0.000 2.512 303 I HA 0.353 4.523 4.170 -0.000 0.000 0.287 303 I C -0.760 175.241 176.117 -0.193 0.000 1.069 303 I CA -0.808 60.438 61.300 -0.089 0.000 1.056 303 I CB 2.137 40.133 38.000 -0.006 0.000 1.229 303 I HN 0.350 nan 8.210 nan 0.000 0.429 304 L N 5.994 127.083 121.223 -0.224 0.000 2.264 304 L HA 0.549 4.888 4.340 -0.000 0.000 0.287 304 L C 0.823 177.654 176.870 -0.065 0.000 1.039 304 L CA -0.181 54.473 54.840 -0.311 0.000 0.829 304 L CB 0.987 42.605 42.059 -0.735 0.000 1.211 304 L HN 0.759 nan 8.230 nan 0.000 0.427 305 G N 1.104 109.907 108.800 0.004 0.000 2.641 305 G HA2 0.107 4.066 3.960 -0.000 0.000 0.239 305 G HA3 0.107 4.066 3.960 -0.000 0.000 0.239 305 G C 0.330 175.283 174.900 0.088 0.000 1.402 305 G CA -0.223 44.915 45.100 0.064 0.000 1.046 305 G HN 0.513 nan 8.290 nan 0.000 0.565 306 D N 0.495 120.938 120.400 0.071 0.000 2.182 306 D HA -0.147 4.493 4.640 -0.000 0.000 0.201 306 D C 2.274 178.602 176.300 0.048 0.000 0.986 306 D CA 1.398 55.435 54.000 0.063 0.000 0.847 306 D CB -0.072 40.830 40.800 0.170 0.000 0.942 306 D HN 0.466 nan 8.370 nan 0.000 0.467 307 N N 0.289 119.012 118.700 0.038 0.000 2.459 307 N HA -0.160 4.580 4.740 -0.000 0.000 0.181 307 N C 1.591 177.129 175.510 0.047 0.000 1.046 307 N CA 0.432 53.478 53.050 -0.008 0.000 0.904 307 N CB -0.716 37.685 38.487 -0.143 0.000 0.964 307 N HN 0.287 nan 8.380 nan 0.000 0.444 308 F N 1.103 120.999 119.950 -0.089 0.000 2.243 308 F HA 0.303 4.830 4.527 -0.000 0.000 0.287 308 F C 1.982 177.764 175.800 -0.029 0.000 1.067 308 F CA 0.273 58.208 58.000 -0.109 0.000 1.304 308 F CB -0.223 38.597 39.000 -0.301 0.000 1.087 308 F HN -0.087 nan 8.300 nan 0.000 0.513 309 L N 0.522 121.726 121.223 -0.032 0.000 2.191 309 L HA -0.146 4.194 4.340 -0.000 0.000 0.212 309 L C 2.430 179.120 176.870 -0.299 0.000 1.103 309 L CA 1.009 55.744 54.840 -0.176 0.000 0.769 309 L CB -0.691 41.362 42.059 -0.010 0.000 0.908 309 L HN 0.099 nan 8.230 nan 0.000 0.438 310 R N -0.734 119.595 120.500 -0.286 0.000 2.200 310 R HA -0.129 4.211 4.340 -0.000 0.000 0.234 310 R C 1.378 177.327 176.300 -0.586 0.000 1.127 310 R CA 0.858 56.698 56.100 -0.433 0.000 0.989 310 R CB -0.220 29.810 30.300 -0.449 0.000 0.869 310 R HN 0.539 nan 8.270 nan 0.000 0.459 311 H N -1.696 117.249 119.070 -0.209 0.000 2.549 311 H HA 0.345 4.901 4.556 -0.000 0.000 0.279 311 H C -0.003 175.165 175.328 -0.268 0.000 1.018 311 H CA 0.155 56.086 56.048 -0.195 0.000 1.175 311 H CB 0.684 30.355 29.762 -0.151 0.000 1.485 311 H HN 0.100 nan 8.280 nan 0.000 0.543 312 A N 0.557 123.209 122.820 -0.280 0.000 2.380 312 A HA 0.449 4.769 4.320 -0.000 0.000 0.315 312 A C -1.735 175.805 177.584 -0.073 0.000 1.101 312 A CA -0.647 51.266 52.037 -0.207 0.000 0.771 312 A CB 1.667 20.456 19.000 -0.350 0.000 1.287 312 A HN 0.225 nan 8.150 nan 0.000 0.436 313 Y N 1.263 121.515 120.300 -0.080 0.000 2.328 313 Y HA 0.623 5.173 4.550 -0.000 0.000 0.337 313 Y C -1.121 174.701 175.900 -0.129 0.000 1.008 313 Y CA -0.455 57.636 58.100 -0.015 0.000 1.129 313 Y CB 1.123 39.634 38.460 0.085 0.000 1.185 313 Y HN 0.524 nan 8.280 nan 0.000 0.476 314 L N 6.806 127.830 121.223 -0.331 0.000 2.362 314 L HA 0.424 4.764 4.340 -0.000 0.000 0.275 314 L C -1.352 175.383 176.870 -0.225 0.000 0.998 314 L CA -0.764 53.902 54.840 -0.290 0.000 0.820 314 L CB 1.805 43.632 42.059 -0.387 0.000 1.270 314 L HN 0.550 nan 8.230 nan 0.000 0.415 315 L N 3.840 124.954 121.223 -0.182 0.000 2.283 315 L HA 0.487 4.827 4.340 -0.000 0.000 0.281 315 L C -1.180 175.569 176.870 -0.200 0.000 1.033 315 L CA -0.098 54.683 54.840 -0.097 0.000 0.848 315 L CB 0.091 42.132 42.059 -0.030 0.000 1.226 315 L HN 0.318 nan 8.230 nan 0.000 0.429 316 Y N 3.789 123.908 120.300 -0.303 0.000 2.359 316 Y HA 0.357 4.907 4.550 -0.000 0.000 0.334 316 Y C 0.733 176.352 175.900 -0.469 0.000 1.058 316 Y CA 0.010 57.850 58.100 -0.433 0.000 1.244 316 Y CB 0.600 38.632 38.460 -0.713 0.000 1.187 316 Y HN 0.589 nan 8.280 nan 0.000 0.510 317 N N 4.499 123.097 118.700 -0.170 0.000 2.569 317 N HA 0.204 4.943 4.740 -0.000 0.000 0.254 317 N C -0.265 175.195 175.510 -0.084 0.000 1.004 317 N CA -0.175 52.796 53.050 -0.131 0.000 0.904 317 N CB 0.748 39.193 38.487 -0.071 0.000 1.165 317 N HN 0.782 nan 8.380 nan 0.000 0.513 318 L N 1.384 122.537 121.223 -0.117 0.000 2.554 318 L HA 0.096 4.436 4.340 -0.000 0.000 0.226 318 L C 0.913 177.869 176.870 0.143 0.000 1.137 318 L CA 0.337 55.146 54.840 -0.052 0.000 0.863 318 L CB 0.168 42.120 42.059 -0.178 0.000 0.985 318 L HN 0.372 nan 8.230 nan 0.000 0.451 319 D N 0.487 120.926 120.400 0.065 0.000 2.149 319 D HA -0.019 4.621 4.640 -0.000 0.000 0.206 319 D C 2.178 178.515 176.300 0.061 0.000 0.967 319 D CA 1.287 55.328 54.000 0.068 0.000 0.848 319 D CB 0.219 41.042 40.800 0.039 0.000 0.998 319 D HN 0.209 nan 8.370 nan 0.000 0.474 320 A N 0.583 123.428 122.820 0.042 0.000 2.119 320 A HA -0.062 4.258 4.320 -0.000 0.000 0.216 320 A C 0.356 177.970 177.584 0.049 0.000 1.152 320 A CA 0.243 52.299 52.037 0.032 0.000 0.708 320 A CB -0.253 18.753 19.000 0.009 0.000 0.805 320 A HN 0.181 nan 8.150 nan 0.000 0.460 321 N N 0.555 119.313 118.700 0.097 0.000 2.727 321 N HA -0.127 4.613 4.740 -0.000 0.000 0.251 321 N C -0.111 175.444 175.510 0.075 0.000 1.040 321 N CA 1.497 54.635 53.050 0.148 0.000 0.712 321 N CB -1.956 36.600 38.487 0.114 0.000 0.912 321 N HN 0.838 nan 8.380 nan 0.000 0.545 322 T N -2.592 111.977 114.554 0.026 0.000 2.906 322 T HA 0.822 5.172 4.350 -0.000 0.000 0.295 322 T C 0.029 174.675 174.700 -0.090 0.000 1.075 322 T CA -0.861 61.224 62.100 -0.025 0.000 1.005 322 T CB 2.489 71.336 68.868 -0.035 0.000 1.136 322 T HN 0.145 nan 8.240 nan 0.000 0.498 323 I N 1.780 122.261 120.570 -0.149 0.000 2.447 323 I HA 0.414 4.584 4.170 -0.000 0.000 0.287 323 I C -0.265 175.694 176.117 -0.264 0.000 1.023 323 I CA -0.828 60.297 61.300 -0.290 0.000 1.083 323 I CB 2.240 39.973 38.000 -0.446 0.000 1.245 323 I HN 0.625 nan 8.210 nan 0.000 0.434 324 S N 6.924 122.474 115.700 -0.250 0.000 2.462 324 S HA 0.694 5.164 4.470 -0.000 0.000 0.294 324 S C -0.343 174.113 174.600 -0.240 0.000 1.144 324 S CA -0.449 57.628 58.200 -0.205 0.000 1.088 324 S CB 1.190 64.296 63.200 -0.158 0.000 1.009 324 S HN 0.358 nan 8.310 nan 0.000 0.484 325 I N 2.097 122.531 120.570 -0.227 0.000 2.647 325 I HA 0.765 4.935 4.170 -0.000 0.000 0.295 325 I C -0.314 175.698 176.117 -0.175 0.000 1.078 325 I CA -0.596 60.574 61.300 -0.217 0.000 1.048 325 I CB 2.080 39.922 38.000 -0.265 0.000 1.239 325 I HN 0.722 nan 8.210 nan 0.000 0.421 326 A N 3.909 126.640 122.820 -0.148 0.000 2.606 326 A HA 0.646 4.966 4.320 -0.000 0.000 0.293 326 A C -1.148 176.446 177.584 0.016 0.000 1.082 326 A CA -0.601 51.387 52.037 -0.082 0.000 0.685 326 A CB 1.698 20.572 19.000 -0.211 0.000 1.284 326 A HN 0.582 nan 8.150 nan 0.000 0.408 327 Q N 0.584 120.418 119.800 0.056 0.000 2.274 327 Q HA 0.330 4.670 4.340 -0.000 0.000 0.280 327 Q C -0.113 175.922 176.000 0.058 0.000 1.047 327 Q CA 0.498 56.330 55.803 0.048 0.000 0.907 327 Q CB 0.668 29.438 28.738 0.053 0.000 1.171 327 Q HN 0.989 nan 8.270 nan 0.000 0.381 328 V N 4.823 124.732 119.914 -0.009 0.000 2.843 328 V HA 0.107 4.227 4.120 -0.000 0.000 0.305 328 V C -0.270 175.724 176.094 -0.167 0.000 1.065 328 V CA 0.264 62.546 62.300 -0.030 0.000 1.116 328 V CB 0.930 32.648 31.823 -0.176 0.000 0.968 328 V HN 0.849 nan 8.190 nan 0.000 0.487 329 K N 5.432 125.779 120.400 -0.088 0.000 2.483 329 K HA 0.340 4.660 4.320 -0.000 0.000 0.256 329 K C -1.710 174.890 176.600 0.001 0.000 0.961 329 K CA -0.641 55.574 56.287 -0.120 0.000 0.873 329 K CB 0.852 33.303 32.500 -0.081 0.000 1.107 329 K HN 0.661 nan 8.250 nan 0.000 0.432 330 Y N 2.213 122.613 120.300 0.167 0.000 2.531 330 Y HA 0.215 4.765 4.550 -0.000 0.000 0.347 330 Y C 0.781 176.763 175.900 0.136 0.000 1.024 330 Y CA 0.030 58.257 58.100 0.211 0.000 1.306 330 Y CB 1.121 39.651 38.460 0.117 0.000 1.149 330 Y HN 0.462 nan 8.280 nan 0.000 0.527 331 T N 0.368 115.095 114.554 0.289 0.000 2.957 331 T HA 0.237 4.587 4.350 -0.000 0.000 0.336 331 T C 0.675 175.425 174.700 0.083 0.000 1.462 331 T CA -0.222 61.954 62.100 0.126 0.000 1.073 331 T CB 0.869 69.754 68.868 0.027 0.000 1.319 331 T HN 0.612 nan 8.240 nan 0.000 0.485 332 T N 0.143 114.730 114.554 0.055 0.000 3.113 332 T HA 0.171 4.521 4.350 -0.000 0.000 0.256 332 T C 0.374 175.062 174.700 -0.019 0.000 1.131 332 T CA 0.038 62.154 62.100 0.027 0.000 1.074 332 T CB -0.286 68.601 68.868 0.032 0.000 0.944 332 T HN 0.529 nan 8.240 nan 0.000 0.516 333 D N 2.343 122.722 120.400 -0.034 0.000 2.472 333 D HA 0.364 5.004 4.640 -0.000 0.000 0.237 333 D C -0.271 175.970 176.300 -0.097 0.000 1.141 333 D CA 0.480 54.443 54.000 -0.061 0.000 0.875 333 D CB 1.022 41.780 40.800 -0.070 0.000 1.192 333 D HN 0.279 nan 8.370 nan 0.000 0.450 334 S N 0.330 115.977 115.700 -0.089 0.000 2.547 334 S HA 0.518 4.988 4.470 -0.000 0.000 0.281 334 S C -1.081 173.463 174.600 -0.094 0.000 1.118 334 S CA -0.682 57.457 58.200 -0.102 0.000 0.947 334 S CB 1.079 64.237 63.200 -0.070 0.000 1.053 334 S HN 0.218 nan 8.310 nan 0.000 0.482 335 S N 5.139 120.772 115.700 -0.112 0.000 2.356 335 S HA 0.422 4.892 4.470 -0.000 0.000 0.171 335 S C -0.918 173.635 174.600 -0.078 0.000 1.399 335 S CA -0.547 57.597 58.200 -0.092 0.000 1.225 335 S CB -0.336 62.798 63.200 -0.111 0.000 1.271 335 S HN 0.675 nan 8.310 nan 0.000 0.427 336 I N 3.931 124.473 120.570 -0.046 0.000 2.395 336 I HA 0.387 4.557 4.170 -0.000 0.000 0.289 336 I C 0.542 176.656 176.117 -0.005 0.000 1.023 336 I CA -0.118 61.171 61.300 -0.018 0.000 1.350 336 I CB 1.557 39.558 38.000 0.001 0.000 1.409 336 I HN 0.622 nan 8.210 nan 0.000 0.507 337 S N 4.894 120.598 115.700 0.008 0.000 2.568 337 S HA 0.815 5.285 4.470 -0.000 0.000 0.293 337 S C -0.310 174.307 174.600 0.029 0.000 1.089 337 S CA -0.976 57.232 58.200 0.014 0.000 0.945 337 S CB 1.876 65.081 63.200 0.007 0.000 1.077 337 S HN 0.716 nan 8.310 nan 0.000 0.485 338 A N 1.666 124.503 122.820 0.028 0.000 2.445 338 A HA 0.618 4.938 4.320 -0.000 0.000 0.242 338 A C 0.084 177.689 177.584 0.036 0.000 1.075 338 A CA -0.370 51.688 52.037 0.036 0.000 0.777 338 A CB -0.119 18.900 19.000 0.032 0.000 1.013 338 A HN 0.941 nan 8.150 nan 0.000 0.493 339 V N 0.000 119.940 119.914 0.043 0.000 2.409 339 V HA 0.000 4.120 4.120 -0.000 0.000 0.244 339 V CA 0.000 62.321 62.300 0.035 0.000 1.235 339 V CB 0.000 31.845 31.823 0.036 0.000 1.184 339 V HN 0.000 nan 8.190 nan 0.000 0.556