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 2j04_1_A DATA FIRST_RESID 2 DATA SEQUENCE KLLKDLLVDR KEFEDWKNNL TWARDGTLYL TTFPDISIGQ PKYAKDINCN DATA SEQUENCE SKNLFHVKEF PLEFENKLDF ELAQQNGLLN SQPVCYPRVC KPSPIDDWMA DATA SEQUENCE VLSNNGNVSV FKDNKMLTNL DSKGNLSSRT YHCFEWNPIE SSIVVGNEDG DATA SEQUENCE ELQFFSIRKN SENTPEFYFE SSIRLSDAGS KDWVTHIVWY EDVLVAALSN DATA SEQUENCE NSVFSMTVSA SSHQPVSRMI QNASRRKITD LKIVDYKVVL TCPGYVHKID DATA SEQUENCE LKNYSISSLK TGSLENFHII PLNHEKESTI LLMSNKTSYK VLLEDELHVT DATA SEQUENCE ADNIIAPYLE KKFKKWSTIW NEFNNYETTL VIHGISLSPD GYSIAIVYDM DATA SEQUENCE ERVAFKYKIA SEQSFNIMFA PLYHTWTISE RAVGLAWYQT YQIYNQSLPK DATA SEQUENCE LPENFSMNKK LLNGNYPISL DFQSYLNALM KSEEMRIIMF LNMTIDKPSI DATA SEQUENCE LSFLEALYEY AINKKSELTN SFDLACVLSI AAILKREAPI YNGTLLMKNS DATA SEQUENCE FLEETFNLES FTADPETVTS TTNNTWKRCG VTLLPILTTH VKICPVSKQR DATA SEQUENCE VIDIKRDDLN DYGWFTRGLL ERFNEISVYC GTTLEVM 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 2 K HA 0.000 nan 4.320 nan 0.000 0.191 2 K C 0.000 176.502 176.600 -0.163 0.000 0.988 2 K CA 0.000 56.237 56.287 -0.084 0.000 0.838 2 K CB 0.000 32.458 32.500 -0.070 0.000 1.064 3 L N 3.083 124.197 121.223 -0.183 0.000 2.365 3 L HA 0.509 4.847 4.340 -0.003 0.000 0.273 3 L C -0.679 176.139 176.870 -0.085 0.000 1.000 3 L CA -0.719 53.993 54.840 -0.212 0.000 0.819 3 L CB 1.605 43.442 42.059 -0.370 0.000 1.284 3 L HN 0.311 nan 8.230 nan 0.000 0.418 4 L N 3.699 124.904 121.223 -0.031 0.000 2.506 4 L HA 0.073 4.411 4.340 -0.003 0.000 0.281 4 L C 0.818 177.734 176.870 0.076 0.000 1.228 4 L CA 0.152 55.012 54.840 0.034 0.000 0.850 4 L CB 0.192 42.304 42.059 0.088 0.000 1.110 4 L HN 0.630 nan 8.230 nan 0.000 0.496 5 K N 2.801 123.246 120.400 0.075 0.000 2.368 5 K HA 0.016 4.334 4.320 -0.003 0.000 0.282 5 K C -0.469 176.223 176.600 0.154 0.000 1.035 5 K CA -0.668 55.675 56.287 0.093 0.000 0.973 5 K CB 0.483 33.025 32.500 0.070 0.000 0.957 5 K HN 0.437 nan 8.250 nan 0.000 0.474 6 D N 2.714 123.205 120.400 0.153 0.000 2.449 6 D HA -0.070 4.568 4.640 -0.003 0.000 0.236 6 D C -0.086 176.309 176.300 0.159 0.000 1.149 6 D CA 0.069 54.172 54.000 0.172 0.000 0.878 6 D CB 0.561 41.454 40.800 0.154 0.000 1.198 6 D HN 0.271 nan 8.370 nan 0.000 0.446 7 L N 3.640 124.970 121.223 0.179 0.000 2.260 7 L HA 0.176 4.515 4.340 -0.003 0.000 0.289 7 L C -0.709 176.199 176.870 0.063 0.000 1.057 7 L CA -0.411 54.528 54.840 0.165 0.000 0.811 7 L CB 0.617 42.842 42.059 0.276 0.000 1.184 7 L HN 0.202 nan 8.230 nan 0.000 0.429 8 L N 6.612 127.867 121.223 0.054 0.000 2.418 8 L HA 0.199 4.537 4.340 -0.003 0.000 0.274 8 L C -0.416 176.464 176.870 0.017 0.000 1.135 8 L CA 0.106 54.957 54.840 0.019 0.000 0.870 8 L CB 1.238 43.307 42.059 0.018 0.000 1.154 8 L HN 0.418 nan 8.230 nan 0.000 0.462 9 V N 4.328 124.247 119.914 0.010 0.000 2.313 9 V HA 0.235 4.353 4.120 -0.003 0.000 0.278 9 V C -0.077 175.996 176.094 -0.034 0.000 1.017 9 V CA -0.778 61.534 62.300 0.020 0.000 0.823 9 V CB 1.730 33.607 31.823 0.090 0.000 1.010 9 V HN 0.609 nan 8.190 nan 0.000 0.443 10 D N 4.089 124.458 120.400 -0.052 0.000 2.175 10 D HA 0.418 5.056 4.640 -0.003 0.000 0.248 10 D C 0.976 177.212 176.300 -0.107 0.000 1.047 10 D CA -0.478 53.465 54.000 -0.095 0.000 0.883 10 D CB 0.906 41.670 40.800 -0.059 0.000 1.180 10 D HN 0.651 nan 8.370 nan 0.000 0.438 11 R N 0.324 120.731 120.500 -0.156 0.000 3.627 11 R HA -0.193 4.145 4.340 -0.003 0.000 0.281 11 R C -0.538 175.690 176.300 -0.120 0.000 1.140 11 R CA 1.033 57.050 56.100 -0.139 0.000 0.761 11 R CB -1.745 28.498 30.300 -0.095 0.000 1.181 11 R HN 0.196 nan 8.270 nan 0.000 0.472 12 K N 1.564 121.889 120.400 -0.125 0.000 2.211 12 K HA 0.406 4.725 4.320 -0.003 0.000 0.237 12 K C 0.350 176.924 176.600 -0.044 0.000 1.002 12 K CA -0.420 55.810 56.287 -0.095 0.000 0.885 12 K CB 1.457 33.895 32.500 -0.103 0.000 1.136 12 K HN 0.478 nan 8.250 nan 0.000 0.448 13 E N 0.270 120.399 120.200 -0.118 0.000 2.408 13 E HA 0.474 4.823 4.350 -0.003 0.000 0.275 13 E C -1.322 175.082 176.600 -0.327 0.000 0.935 13 E CA -0.740 55.617 56.400 -0.072 0.000 0.775 13 E CB 1.150 30.823 29.700 -0.045 0.000 1.277 13 E HN 0.233 nan 8.360 nan 0.000 0.455 14 F N 0.613 120.479 119.950 -0.140 0.000 2.507 14 F HA 0.286 4.811 4.527 -0.003 0.000 0.327 14 F C 1.616 177.327 175.800 -0.149 0.000 1.068 14 F CA -0.789 57.097 58.000 -0.190 0.000 0.965 14 F CB 1.833 40.580 39.000 -0.421 0.000 1.192 14 F HN 0.656 nan 8.300 nan 0.000 0.476 15 E N 0.087 120.405 120.200 0.197 0.000 2.358 15 E HA -0.053 4.295 4.350 -0.003 0.000 0.195 15 E C -0.753 175.853 176.600 0.011 0.000 1.010 15 E CA 0.762 57.285 56.400 0.206 0.000 0.856 15 E CB 0.177 30.119 29.700 0.404 0.000 0.795 15 E HN 0.761 nan 8.360 nan 0.000 0.504 16 D N -2.406 117.910 120.400 -0.140 0.000 2.769 16 D HA -0.006 4.632 4.640 -0.003 0.000 0.309 16 D C -0.949 175.207 176.300 -0.240 0.000 1.315 16 D CA -0.672 53.238 54.000 -0.149 0.000 0.780 16 D CB -0.709 40.203 40.800 0.187 0.000 1.312 16 D HN 0.005 nan 8.370 nan 0.000 0.437 17 W N 1.052 122.402 121.300 0.084 0.000 2.220 17 W HA 0.212 4.870 4.660 -0.003 0.000 0.380 17 W C 1.013 177.541 176.519 0.014 0.000 0.682 17 W CA -0.570 56.778 57.345 0.005 0.000 2.400 17 W CB 0.609 30.041 29.460 -0.047 0.000 1.825 17 W HN 0.381 nan 8.180 nan 0.000 0.687 18 K N 1.354 121.836 120.400 0.137 0.000 2.358 18 K HA -0.031 4.287 4.320 -0.003 0.000 0.200 18 K C -0.199 176.478 176.600 0.129 0.000 1.030 18 K CA 0.301 56.681 56.287 0.155 0.000 1.097 18 K CB 0.059 32.646 32.500 0.146 0.000 0.862 18 K HN 0.249 nan 8.250 nan 0.000 0.534 19 N N 1.050 119.780 118.700 0.049 0.000 2.593 19 N HA -0.089 4.649 4.740 -0.003 0.000 0.269 19 N C -0.964 174.555 175.510 0.014 0.000 1.356 19 N CA 0.279 53.330 53.050 0.001 0.000 0.884 19 N CB -0.580 37.948 38.487 0.068 0.000 0.913 19 N HN 0.263 nan 8.380 nan 0.000 0.497 20 N N 1.253 119.937 118.700 -0.028 0.000 2.197 20 N HA 0.168 4.907 4.740 -0.003 0.000 0.228 20 N C -0.898 174.675 175.510 0.105 0.000 1.212 20 N CA -0.157 52.946 53.050 0.088 0.000 0.883 20 N CB 0.599 39.215 38.487 0.214 0.000 1.107 20 N HN 0.364 nan 8.380 nan 0.000 0.519 21 L N 1.599 122.843 121.223 0.035 0.000 2.322 21 L HA 0.544 4.883 4.340 -0.003 0.000 0.281 21 L C -0.324 176.601 176.870 0.092 0.000 1.014 21 L CA -0.102 54.762 54.840 0.041 0.000 0.815 21 L CB 1.470 43.499 42.059 -0.049 0.000 1.247 21 L HN 0.044 nan 8.230 nan 0.000 0.421 22 T N 1.065 115.712 114.554 0.155 0.000 2.903 22 T HA 0.477 4.826 4.350 -0.003 0.000 0.299 22 T C -1.497 173.405 174.700 0.336 0.000 1.093 22 T CA -0.552 61.688 62.100 0.234 0.000 1.002 22 T CB 1.611 70.616 68.868 0.228 0.000 1.127 22 T HN 0.552 nan 8.240 nan 0.000 0.488 23 W N 2.180 123.583 121.300 0.172 0.000 2.499 23 W HA 0.717 5.376 4.660 -0.003 0.000 0.320 23 W C -0.447 176.183 176.519 0.185 0.000 1.010 23 W CA -1.635 55.823 57.345 0.190 0.000 1.267 23 W CB 0.855 30.419 29.460 0.173 0.000 1.316 23 W HN 1.090 nan 8.180 nan 0.000 0.431 24 A N 4.995 128.168 122.820 0.588 0.000 2.304 24 A HA 0.406 4.724 4.320 -0.003 0.000 0.271 24 A C 1.380 179.079 177.584 0.192 0.000 1.091 24 A CA -0.284 51.957 52.037 0.339 0.000 0.812 24 A CB 0.739 19.982 19.000 0.405 0.000 1.056 24 A HN 0.768 nan 8.150 nan 0.000 0.489 25 R N 0.309 120.847 120.500 0.064 0.000 2.165 25 R HA -0.219 4.120 4.340 -0.003 0.000 0.254 25 R C 0.845 177.100 176.300 -0.075 0.000 1.153 25 R CA 2.095 58.172 56.100 -0.037 0.000 0.971 25 R CB -0.234 30.027 30.300 -0.065 0.000 0.878 25 R HN 0.916 nan 8.270 nan 0.000 0.449 26 D N -1.638 118.763 120.400 0.002 0.000 2.339 26 D HA 0.052 4.691 4.640 -0.003 0.000 0.217 26 D C 1.021 177.358 176.300 0.061 0.000 1.050 26 D CA 0.829 54.814 54.000 -0.025 0.000 0.856 26 D CB 0.547 41.354 40.800 0.011 0.000 0.922 26 D HN 0.366 nan 8.370 nan 0.000 0.518 27 G N -0.486 108.421 108.800 0.179 0.000 2.184 27 G HA2 -0.215 3.744 3.960 -0.003 0.000 0.206 27 G HA3 -0.215 3.744 3.960 -0.003 0.000 0.206 27 G C 0.264 175.528 174.900 0.606 0.000 0.995 27 G CA 0.058 45.388 45.100 0.384 0.000 0.651 27 G HN 0.407 nan 8.290 nan 0.000 0.511 28 T N 2.113 116.910 114.554 0.405 0.000 2.884 28 T HA 0.556 4.905 4.350 -0.003 0.000 0.298 28 T C 0.738 175.538 174.700 0.167 0.000 0.998 28 T CA -0.028 62.196 62.100 0.207 0.000 1.124 28 T CB 1.498 70.370 68.868 0.008 0.000 0.931 28 T HN 0.315 nan 8.240 nan 0.000 0.531 29 L N 3.366 124.504 121.223 -0.142 0.000 2.326 29 L HA 0.431 4.769 4.340 -0.003 0.000 0.278 29 L C -0.797 175.838 176.870 -0.393 0.000 1.092 29 L CA -0.706 53.957 54.840 -0.295 0.000 0.810 29 L CB 0.436 42.167 42.059 -0.545 0.000 1.153 29 L HN 0.651 nan 8.230 nan 0.000 0.439 30 Y N 3.375 123.634 120.300 -0.068 0.000 2.350 30 Y HA 0.534 5.083 4.550 -0.003 0.000 0.338 30 Y C -0.416 175.483 175.900 -0.001 0.000 0.961 30 Y CA -0.584 57.495 58.100 -0.035 0.000 1.100 30 Y CB 1.705 40.184 38.460 0.031 0.000 1.179 30 Y HN 0.325 nan 8.280 nan 0.000 0.454 31 L N 3.143 124.442 121.223 0.126 0.000 2.322 31 L HA 0.523 4.862 4.340 -0.003 0.000 0.281 31 L C -0.043 176.924 176.870 0.163 0.000 1.014 31 L CA -0.933 53.997 54.840 0.149 0.000 0.815 31 L CB 1.879 43.994 42.059 0.094 0.000 1.247 31 L HN 0.625 nan 8.230 nan 0.000 0.421 32 T N -1.296 113.383 114.554 0.208 0.000 3.176 32 T HA 0.313 4.662 4.350 -0.003 0.000 0.301 32 T C 0.378 175.140 174.700 0.104 0.000 1.115 32 T CA -0.759 61.439 62.100 0.163 0.000 1.027 32 T CB -0.502 68.465 68.868 0.165 0.000 1.063 32 T HN 0.648 nan 8.240 nan 0.000 0.669 33 T N 0.662 115.186 114.554 -0.049 0.000 2.912 33 T HA 0.632 4.981 4.350 -0.003 0.000 0.280 33 T C -0.620 174.063 174.700 -0.027 0.000 0.989 33 T CA -1.028 60.929 62.100 -0.238 0.000 0.995 33 T CB 1.176 69.784 68.868 -0.434 0.000 1.077 33 T HN 0.527 nan 8.240 nan 0.000 0.531 34 F N 2.242 122.087 119.950 -0.176 0.000 2.444 34 F HA 0.429 4.954 4.527 -0.003 0.000 0.342 34 F C -1.629 174.086 175.800 -0.142 0.000 1.121 34 F CA -2.910 55.007 58.000 -0.138 0.000 0.997 34 F CB 2.361 41.254 39.000 -0.177 0.000 1.130 34 F HN 0.442 nan 8.300 nan 0.000 0.454 35 P HA 0.110 nan 4.420 nan 0.000 0.257 35 P C -0.814 176.522 177.300 0.058 0.000 1.241 35 P CA 0.487 63.726 63.100 0.231 0.000 0.816 35 P CB 0.494 32.352 31.700 0.263 0.000 1.150 36 D N -0.071 120.375 120.400 0.077 0.000 2.269 36 D HA 0.301 4.939 4.640 -0.003 0.000 0.244 36 D C 0.481 176.834 176.300 0.088 0.000 0.992 36 D CA -0.741 53.311 54.000 0.086 0.000 0.894 36 D CB 2.079 42.917 40.800 0.063 0.000 1.248 36 D HN -0.082 nan 8.370 nan 0.000 0.468 37 I N 0.972 121.636 120.570 0.157 0.000 2.692 37 I HA -0.048 4.121 4.170 -0.003 0.000 0.284 37 I C 0.591 176.804 176.117 0.160 0.000 1.159 37 I CA 0.719 62.141 61.300 0.202 0.000 1.423 37 I CB 0.566 38.789 38.000 0.372 0.000 1.380 37 I HN 0.026 nan 8.210 nan 0.000 0.580 38 S N 6.396 122.140 115.700 0.073 0.000 2.501 38 S HA 0.599 5.068 4.470 -0.003 0.000 0.301 38 S C -0.458 174.085 174.600 -0.095 0.000 1.096 38 S CA -0.529 57.666 58.200 -0.007 0.000 1.063 38 S CB 1.728 64.889 63.200 -0.065 0.000 1.042 38 S HN 0.392 nan 8.310 nan 0.000 0.494 39 I N 1.763 122.213 120.570 -0.200 0.000 2.569 39 I HA 0.619 4.787 4.170 -0.003 0.000 0.296 39 I C 0.095 176.005 176.117 -0.345 0.000 1.028 39 I CA -0.638 60.402 61.300 -0.434 0.000 1.082 39 I CB 1.588 39.217 38.000 -0.617 0.000 1.264 39 I HN 0.758 nan 8.210 nan 0.000 0.429 40 G N 6.253 114.839 108.800 -0.357 0.000 2.547 40 G HA2 0.359 4.317 3.960 -0.003 0.000 0.327 40 G HA3 0.359 4.317 3.960 -0.003 0.000 0.327 40 G C -0.744 174.125 174.900 -0.053 0.000 1.118 40 G CA -0.378 44.612 45.100 -0.184 0.000 1.022 40 G HN 0.622 nan 8.290 nan 0.000 0.464 41 Q N 2.672 122.429 119.800 -0.072 0.000 2.313 41 Q HA 0.156 4.495 4.340 -0.003 0.000 0.266 41 Q C -2.333 173.731 176.000 0.107 0.000 0.989 41 Q CA -1.473 54.326 55.803 -0.007 0.000 0.890 41 Q CB 1.338 30.082 28.738 0.010 0.000 1.200 41 Q HN 0.309 nan 8.270 nan 0.000 0.396 42 P HA 0.090 nan 4.420 nan 0.000 0.276 42 P C -0.787 176.530 177.300 0.029 0.000 1.243 42 P CA 0.026 63.147 63.100 0.034 0.000 0.768 42 P CB 0.678 32.428 31.700 0.084 0.000 0.856 43 K N 2.626 123.018 120.400 -0.013 0.000 2.328 43 K HA 0.406 4.725 4.320 -0.003 0.000 0.246 43 K C -1.167 175.484 176.600 0.084 0.000 0.955 43 K CA -0.913 55.402 56.287 0.046 0.000 0.817 43 K CB 1.921 34.450 32.500 0.049 0.000 1.208 43 K HN 0.389 nan 8.250 nan 0.000 0.432 44 Y N 0.511 120.793 120.300 -0.029 0.000 2.331 44 Y HA 0.573 5.122 4.550 -0.003 0.000 0.338 44 Y C -1.160 174.725 175.900 -0.025 0.000 0.992 44 Y CA -0.747 57.316 58.100 -0.062 0.000 1.121 44 Y CB 1.367 39.721 38.460 -0.176 0.000 1.184 44 Y HN 0.601 nan 8.280 nan 0.000 0.469 45 A N 6.185 128.581 122.820 -0.708 0.000 2.356 45 A HA 0.420 4.738 4.320 -0.003 0.000 0.310 45 A C 0.536 177.603 177.584 -0.861 0.000 1.075 45 A CA -0.829 50.812 52.037 -0.659 0.000 0.746 45 A CB 1.469 20.324 19.000 -0.243 0.000 1.221 45 A HN 0.925 nan 8.150 nan 0.000 0.443 46 K N 1.170 121.125 120.400 -0.742 0.000 2.074 46 K HA -0.152 4.167 4.320 -0.003 0.000 0.209 46 K C -0.012 176.548 176.600 -0.067 0.000 1.048 46 K CA 2.254 58.363 56.287 -0.297 0.000 0.926 46 K CB 0.119 32.587 32.500 -0.053 0.000 0.713 46 K HN 0.695 nan 8.250 nan 0.000 0.444 47 D N -0.767 119.582 120.400 -0.085 0.000 2.646 47 D HA 0.331 4.969 4.640 -0.003 0.000 0.245 47 D C -1.321 174.951 176.300 -0.046 0.000 1.099 47 D CA -0.619 53.363 54.000 -0.029 0.000 0.849 47 D CB 1.196 41.988 40.800 -0.013 0.000 1.448 47 D HN 0.092 nan 8.370 nan 0.000 0.489 48 I N 2.265 122.813 120.570 -0.035 0.000 2.410 48 I HA 0.258 4.427 4.170 -0.003 0.000 0.286 48 I C 0.028 176.128 176.117 -0.029 0.000 1.009 48 I CA -0.987 60.291 61.300 -0.037 0.000 1.111 48 I CB 1.393 39.365 38.000 -0.046 0.000 1.262 48 I HN 0.148 nan 8.210 nan 0.000 0.443 49 N N 5.262 123.951 118.700 -0.018 0.000 3.063 49 N HA 0.023 4.761 4.740 -0.003 0.000 0.327 49 N C 0.141 175.644 175.510 -0.011 0.000 1.225 49 N CA -0.361 52.681 53.050 -0.012 0.000 1.184 49 N CB -0.695 37.789 38.487 -0.004 0.000 1.438 49 N HN 0.725 nan 8.380 nan 0.000 0.555 50 C N -1.065 118.221 119.300 -0.023 0.000 4.356 50 C HA -0.210 4.249 4.460 -0.003 0.000 0.296 50 C C 0.291 175.282 174.990 0.002 0.000 1.424 50 C CA -0.121 58.884 59.018 -0.022 0.000 2.000 50 C CB -2.855 24.873 27.740 -0.020 0.000 1.262 50 C HN 0.853 nan 8.230 nan 0.000 0.789 51 N N 0.121 118.824 118.700 0.005 0.000 2.511 51 N HA 0.345 5.083 4.740 -0.003 0.000 0.249 51 N C 1.065 176.598 175.510 0.039 0.000 0.971 51 N CA 0.395 53.466 53.050 0.034 0.000 0.938 51 N CB 0.948 39.455 38.487 0.033 0.000 1.131 51 N HN 0.497 nan 8.380 nan 0.000 0.505 52 S N 2.838 118.584 115.700 0.077 0.000 2.520 52 S HA -0.217 4.252 4.470 -0.003 0.000 0.249 52 S C 1.640 176.323 174.600 0.138 0.000 0.983 52 S CA 0.751 58.998 58.200 0.078 0.000 0.958 52 S CB -0.129 63.178 63.200 0.180 0.000 0.750 52 S HN 0.692 nan 8.310 nan 0.000 0.527 53 K N 1.993 122.466 120.400 0.122 0.000 2.152 53 K HA -0.124 4.194 4.320 -0.003 0.000 0.206 53 K C 0.847 177.497 176.600 0.083 0.000 1.048 53 K CA 1.732 58.089 56.287 0.118 0.000 0.933 53 K CB -0.375 32.175 32.500 0.084 0.000 0.721 53 K HN 0.616 nan 8.250 nan 0.000 0.447 54 N N 0.053 118.770 118.700 0.028 0.000 2.313 54 N HA 0.101 4.840 4.740 -0.003 0.000 0.207 54 N C 0.684 176.158 175.510 -0.060 0.000 1.141 54 N CA -0.154 52.890 53.050 -0.010 0.000 0.830 54 N CB 0.507 38.978 38.487 -0.026 0.000 1.008 54 N HN 0.138 nan 8.380 nan 0.000 0.481 55 L N -0.971 120.175 121.223 -0.128 0.000 2.653 55 L HA 0.342 4.680 4.340 -0.003 0.000 0.230 55 L C -0.680 175.804 176.870 -0.643 0.000 1.055 55 L CA 0.399 54.998 54.840 -0.400 0.000 0.880 55 L CB 0.508 42.188 42.059 -0.632 0.000 1.195 55 L HN 0.042 nan 8.230 nan 0.000 0.492 56 F N -1.093 118.851 119.950 -0.009 0.000 2.539 56 F HA 0.330 4.856 4.527 -0.001 0.000 0.318 56 F C -0.029 175.801 175.800 0.049 0.000 1.135 56 F CA -0.995 57.003 58.000 -0.004 0.000 0.915 56 F CB 0.959 39.924 39.000 -0.058 0.000 1.176 56 F HN -0.087 nan 8.300 nan 0.000 0.440 57 H N 2.349 121.499 119.070 0.134 0.000 2.517 57 H HA 0.668 5.223 4.556 -0.003 0.000 0.317 57 H C -1.394 173.972 175.328 0.063 0.000 1.080 57 H CA -0.765 55.332 56.048 0.082 0.000 1.301 57 H CB 1.104 30.892 29.762 0.044 0.000 1.425 57 H HN 0.423 nan 8.280 nan 0.000 0.471 58 V N 5.613 125.370 119.914 -0.260 0.000 2.498 58 V HA 0.301 4.420 4.120 -0.003 0.000 0.279 58 V C 0.112 175.960 176.094 -0.410 0.000 1.048 58 V CA -0.267 61.862 62.300 -0.284 0.000 0.967 58 V CB 0.582 32.343 31.823 -0.103 0.000 0.988 58 V HN 0.760 nan 8.190 nan 0.000 0.473 59 K N 2.970 123.175 120.400 -0.325 0.000 2.527 59 K HA 0.405 4.723 4.320 -0.003 0.000 0.260 59 K C -0.557 176.009 176.600 -0.056 0.000 0.937 59 K CA -0.655 55.518 56.287 -0.190 0.000 0.826 59 K CB 1.851 34.220 32.500 -0.218 0.000 1.359 59 K HN 0.705 nan 8.250 nan 0.000 0.434 60 E N 1.644 121.847 120.200 0.005 0.000 2.415 60 E HA 0.047 4.395 4.350 -0.003 0.000 0.263 60 E C -0.821 175.860 176.600 0.134 0.000 0.995 60 E CA 0.279 56.709 56.400 0.049 0.000 0.915 60 E CB 0.310 30.027 29.700 0.030 0.000 0.951 60 E HN 0.321 nan 8.360 nan 0.000 0.449 61 F N 6.536 126.458 119.950 -0.046 0.000 2.471 61 F HA 0.300 4.826 4.527 -0.002 0.000 0.318 61 F C -2.287 173.475 175.800 -0.063 0.000 1.308 61 F CA -2.765 55.205 58.000 -0.049 0.000 1.162 61 F CB 0.640 39.620 39.000 -0.034 0.000 1.383 61 F HN 0.224 nan 8.300 nan 0.000 0.552 62 P HA 0.154 nan 4.420 nan 0.000 0.267 62 P C -0.985 176.042 177.300 -0.454 0.000 1.205 62 P CA 0.035 62.999 63.100 -0.227 0.000 0.765 62 P CB 1.782 33.401 31.700 -0.135 0.000 0.828 63 L N 2.512 123.443 121.223 -0.488 0.000 2.309 63 L HA 0.406 4.744 4.340 -0.003 0.000 0.261 63 L C 0.593 177.047 176.870 -0.694 0.000 1.021 63 L CA -0.510 53.856 54.840 -0.790 0.000 0.823 63 L CB 1.367 42.651 42.059 -1.293 0.000 1.366 63 L HN 0.350 nan 8.230 nan 0.000 0.423 64 E N 1.556 121.392 120.200 -0.607 0.000 2.400 64 E HA 0.284 4.633 4.350 -0.003 0.000 0.232 64 E C -1.278 175.172 176.600 -0.249 0.000 0.988 64 E CA -0.284 55.924 56.400 -0.319 0.000 0.823 64 E CB 0.389 29.997 29.700 -0.153 0.000 1.246 64 E HN 0.251 nan 8.360 nan 0.000 0.441 65 F N 1.616 121.601 119.950 0.059 0.000 2.484 65 F HA 0.117 4.643 4.527 -0.003 0.000 0.360 65 F C 1.092 176.901 175.800 0.014 0.000 1.101 65 F CA -0.037 58.001 58.000 0.064 0.000 1.251 65 F CB 0.571 39.582 39.000 0.019 0.000 1.132 65 F HN 0.155 nan 8.300 nan 0.000 0.570 66 E N 1.425 121.715 120.200 0.150 0.000 2.195 66 E HA 0.194 4.542 4.350 -0.003 0.000 0.271 66 E C -0.983 175.643 176.600 0.043 0.000 0.923 66 E CA -0.967 55.474 56.400 0.067 0.000 0.790 66 E CB 1.790 31.495 29.700 0.010 0.000 1.155 66 E HN 0.553 nan 8.360 nan 0.000 0.402 67 N N 2.288 121.007 118.700 0.031 0.000 2.462 67 N HA 0.011 4.750 4.740 -0.003 0.000 0.242 67 N C 0.963 176.466 175.510 -0.011 0.000 1.010 67 N CA -0.196 52.855 53.050 0.001 0.000 0.939 67 N CB 0.498 38.994 38.487 0.015 0.000 1.127 67 N HN 0.481 nan 8.380 nan 0.000 0.509 68 K N 3.390 123.761 120.400 -0.048 0.000 2.148 68 K HA -0.083 4.235 4.320 -0.003 0.000 0.204 68 K C 0.953 177.526 176.600 -0.044 0.000 1.050 68 K CA 1.043 57.298 56.287 -0.054 0.000 0.942 68 K CB -0.016 32.440 32.500 -0.073 0.000 0.724 68 K HN 0.508 nan 8.250 nan 0.000 0.446 69 L N 1.194 122.382 121.223 -0.058 0.000 2.591 69 L HA 0.025 4.364 4.340 -0.003 0.000 0.228 69 L C 1.424 178.307 176.870 0.023 0.000 1.133 69 L CA 0.101 54.913 54.840 -0.045 0.000 0.880 69 L CB -0.509 41.489 42.059 -0.103 0.000 1.033 69 L HN 0.187 nan 8.230 nan 0.000 0.450 70 D N 1.470 121.911 120.400 0.069 0.000 2.303 70 D HA -0.287 4.351 4.640 -0.003 0.000 0.190 70 D C 1.288 177.729 176.300 0.235 0.000 1.011 70 D CA 2.089 56.192 54.000 0.170 0.000 0.860 70 D CB -0.060 40.909 40.800 0.282 0.000 0.961 70 D HN 0.202 nan 8.370 nan 0.000 0.453 71 F N -0.002 119.928 119.950 -0.035 0.000 2.664 71 F HA 0.326 4.851 4.527 -0.003 0.000 0.301 71 F C 0.348 176.129 175.800 -0.031 0.000 1.126 71 F CA -0.070 57.913 58.000 -0.028 0.000 1.373 71 F CB -0.021 38.965 39.000 -0.023 0.000 1.042 71 F HN -0.127 nan 8.300 nan 0.000 0.535 72 E N 0.663 120.920 120.200 0.095 0.000 2.166 72 E HA 0.395 4.743 4.350 -0.003 0.000 0.275 72 E C -0.746 175.848 176.600 -0.009 0.000 0.941 72 E CA -0.325 56.094 56.400 0.031 0.000 0.784 72 E CB 0.937 30.640 29.700 0.005 0.000 1.115 72 E HN 0.107 nan 8.360 nan 0.000 0.399 73 L N 3.463 124.677 121.223 -0.014 0.000 2.360 73 L HA 0.378 4.717 4.340 -0.003 0.000 0.276 73 L C 0.361 177.216 176.870 -0.025 0.000 1.121 73 L CA -0.625 54.200 54.840 -0.025 0.000 0.845 73 L CB 0.939 42.986 42.059 -0.020 0.000 1.143 73 L HN 0.686 nan 8.230 nan 0.000 0.452 74 A N 4.252 127.055 122.820 -0.028 0.000 2.555 74 A HA 0.138 4.457 4.320 -0.003 0.000 0.233 74 A C 0.208 177.783 177.584 -0.015 0.000 1.060 74 A CA 0.493 52.514 52.037 -0.027 0.000 0.759 74 A CB 0.536 19.523 19.000 -0.022 0.000 0.995 74 A HN 0.920 nan 8.150 nan 0.000 0.506 75 Q N -0.806 118.987 119.800 -0.013 0.000 3.065 75 Q HA 0.100 4.439 4.340 -0.003 0.000 0.208 75 Q C 1.478 177.490 176.000 0.019 0.000 1.163 75 Q CA -0.293 55.511 55.803 0.000 0.000 0.338 75 Q CB -0.089 28.645 28.738 -0.006 0.000 5.725 75 Q HN 0.778 nan 8.270 nan 0.000 0.301 76 Q N 1.208 121.026 119.800 0.029 0.000 2.124 76 Q HA -0.152 4.187 4.340 -0.003 0.000 0.202 76 Q C 1.543 177.602 176.000 0.100 0.000 0.977 76 Q CA 1.903 57.744 55.803 0.063 0.000 0.850 76 Q CB -0.353 28.430 28.738 0.075 0.000 0.901 76 Q HN 0.345 nan 8.270 nan 0.000 0.429 77 N N -1.181 117.567 118.700 0.080 0.000 2.022 77 N HA -0.113 4.626 4.740 -0.003 0.000 0.195 77 N C 1.304 176.865 175.510 0.085 0.000 1.063 77 N CA 2.596 55.707 53.050 0.102 0.000 0.851 77 N CB -0.383 38.089 38.487 -0.024 0.000 1.050 77 N HN 0.395 nan 8.380 nan 0.000 0.425 78 G N 0.040 108.860 108.800 0.034 0.000 2.527 78 G HA2 -0.259 3.699 3.960 -0.003 0.000 0.218 78 G HA3 -0.259 3.699 3.960 -0.003 0.000 0.218 78 G C 0.752 175.668 174.900 0.027 0.000 1.177 78 G CA 0.400 45.518 45.100 0.030 0.000 0.695 78 G HN 0.411 nan 8.290 nan 0.000 0.517 79 L N 1.724 122.975 121.223 0.047 0.000 2.633 79 L HA 0.340 4.678 4.340 -0.003 0.000 0.235 79 L C 2.266 179.138 176.870 0.003 0.000 1.163 79 L CA 1.452 56.318 54.840 0.043 0.000 0.859 79 L CB -0.653 41.455 42.059 0.082 0.000 0.973 79 L HN 0.534 nan 8.230 nan 0.000 0.451 80 L N 0.375 121.583 121.223 -0.026 0.000 1.892 80 L HA -0.211 4.127 4.340 -0.003 0.000 0.233 80 L C 1.539 178.370 176.870 -0.065 0.000 1.090 80 L CA 1.781 56.577 54.840 -0.073 0.000 0.821 80 L CB -0.871 41.135 42.059 -0.089 0.000 0.896 80 L HN 0.311 nan 8.230 nan 0.000 0.428 81 N N -0.318 118.349 118.700 -0.054 0.000 2.416 81 N HA -0.020 4.719 4.740 -0.003 0.000 0.215 81 N C 1.610 177.107 175.510 -0.021 0.000 1.208 81 N CA 0.534 53.556 53.050 -0.045 0.000 0.834 81 N CB 0.004 38.463 38.487 -0.046 0.000 1.072 81 N HN 0.391 nan 8.380 nan 0.000 0.472 82 S N 0.117 115.812 115.700 -0.009 0.000 2.402 82 S HA -0.125 4.343 4.470 -0.003 0.000 0.233 82 S C 0.864 175.483 174.600 0.031 0.000 1.030 82 S CA 1.316 59.524 58.200 0.014 0.000 1.003 82 S CB 0.112 63.328 63.200 0.027 0.000 0.813 82 S HN 0.283 nan 8.310 nan 0.000 0.477 83 Q N 0.273 120.096 119.800 0.038 0.000 2.456 83 Q HA 0.358 4.696 4.340 -0.003 0.000 0.252 83 Q C -2.171 173.858 176.000 0.049 0.000 1.042 83 Q CA -2.556 53.292 55.803 0.074 0.000 0.766 83 Q CB 1.568 30.395 28.738 0.148 0.000 1.196 83 Q HN 0.152 nan 8.270 nan 0.000 0.504 84 P HA -0.167 nan 4.420 nan 0.000 0.208 84 P C 0.150 177.478 177.300 0.047 0.000 1.189 84 P CA 0.558 63.674 63.100 0.026 0.000 0.931 84 P CB 0.117 31.829 31.700 0.020 0.000 0.783 85 V N 0.305 120.265 119.914 0.078 0.000 2.742 85 V HA -0.180 3.938 4.120 -0.003 0.000 0.302 85 V C 0.589 176.757 176.094 0.124 0.000 1.133 85 V CA 0.615 62.980 62.300 0.108 0.000 1.284 85 V CB -0.819 31.080 31.823 0.127 0.000 0.850 85 V HN 0.261 nan 8.190 nan 0.000 0.494 86 C N 7.510 126.864 119.300 0.091 0.000 2.369 86 C HA 0.697 5.156 4.460 -0.003 0.000 0.358 86 C C -0.121 174.842 174.990 -0.045 0.000 1.274 86 C CA -0.592 58.406 59.018 -0.034 0.000 1.935 86 C CB -0.383 27.364 27.740 0.011 0.000 2.431 86 C HN 0.888 nan 8.230 nan 0.000 0.545 87 Y N 2.681 122.727 120.300 -0.423 0.000 2.609 87 Y HA 0.788 5.337 4.550 -0.003 0.000 0.342 87 Y C -3.010 172.418 175.900 -0.787 0.000 1.058 87 Y CA -3.356 54.406 58.100 -0.563 0.000 1.055 87 Y CB 0.512 38.638 38.460 -0.556 0.000 1.292 87 Y HN 0.385 nan 8.280 nan 0.000 0.476 88 P HA 0.418 nan 4.420 nan 0.000 0.285 88 P C -0.584 176.557 177.300 -0.266 0.000 1.259 88 P CA -0.265 62.547 63.100 -0.480 0.000 0.794 88 P CB 2.494 34.125 31.700 -0.115 0.000 0.940 89 R N 1.630 121.987 120.500 -0.239 0.000 2.064 89 R HA 0.199 4.537 4.340 -0.003 0.000 0.210 89 R C 0.625 176.940 176.300 0.025 0.000 1.221 89 R CA 0.709 56.748 56.100 -0.100 0.000 1.055 89 R CB 0.054 30.276 30.300 -0.131 0.000 0.946 89 R HN 0.485 nan 8.270 nan 0.000 0.459 90 V N -2.562 117.395 119.914 0.073 0.000 2.960 90 V HA 0.643 4.761 4.120 -0.003 0.000 0.315 90 V C -0.990 175.262 176.094 0.262 0.000 1.087 90 V CA -1.130 61.267 62.300 0.162 0.000 0.982 90 V CB 2.005 33.918 31.823 0.150 0.000 1.039 90 V HN 0.325 nan 8.190 nan 0.000 0.437 91 C N 3.356 122.819 119.300 0.272 0.000 2.642 91 C HA 0.796 5.254 4.460 -0.003 0.000 0.344 91 C C -0.793 174.376 174.990 0.298 0.000 1.110 91 C CA -0.390 58.819 59.018 0.318 0.000 1.298 91 C CB 0.811 28.685 27.740 0.224 0.000 1.827 91 C HN 1.124 nan 8.230 nan 0.000 0.467 92 K N 6.514 127.188 120.400 0.456 0.000 2.601 92 K HA 0.498 4.816 4.320 -0.003 0.000 0.249 92 K C -2.742 174.171 176.600 0.522 0.000 0.966 92 K CA -1.083 55.445 56.287 0.402 0.000 0.827 92 K CB 2.569 35.268 32.500 0.331 0.000 1.178 92 K HN 0.548 nan 8.250 nan 0.000 0.437 93 P HA 0.019 nan 4.420 nan 0.000 0.278 93 P C -0.313 176.889 177.300 -0.164 0.000 1.238 93 P CA -0.407 62.725 63.100 0.054 0.000 0.794 93 P CB 1.411 33.073 31.700 -0.062 0.000 0.955 94 S N 2.778 118.069 115.700 -0.683 0.000 2.552 94 S HA 0.076 4.544 4.470 -0.003 0.000 0.289 94 S C -1.083 173.155 174.600 -0.602 0.000 1.304 94 S CA -1.035 56.294 58.200 -1.451 0.000 1.063 94 S CB -0.349 61.918 63.200 -1.555 0.000 0.848 94 S HN 0.358 nan 8.310 nan 0.000 0.499 95 P HA 0.080 nan 4.420 nan 0.000 0.241 95 P C 0.773 177.945 177.300 -0.213 0.000 1.191 95 P CA 0.738 63.712 63.100 -0.209 0.000 0.771 95 P CB 0.152 31.780 31.700 -0.120 0.000 0.929 96 I N -0.957 119.421 120.570 -0.320 0.000 3.650 96 I HA 0.135 4.303 4.170 -0.003 0.000 0.261 96 I C 0.662 176.630 176.117 -0.250 0.000 1.154 96 I CA 0.190 61.333 61.300 -0.262 0.000 1.418 96 I CB 0.131 37.957 38.000 -0.292 0.000 1.539 96 I HN -0.162 nan 8.210 nan 0.000 0.449 97 D N 0.987 121.161 120.400 -0.376 0.000 2.384 97 D HA 0.168 4.807 4.640 -0.003 0.000 0.250 97 D C -1.065 175.269 176.300 0.058 0.000 1.029 97 D CA -0.360 53.543 54.000 -0.161 0.000 0.990 97 D CB 1.731 42.332 40.800 -0.333 0.000 1.175 97 D HN -0.042 nan 8.370 nan 0.000 0.532 98 D N -0.066 120.508 120.400 0.290 0.000 2.411 98 D HA 0.231 4.869 4.640 -0.003 0.000 0.225 98 D C -1.189 175.331 176.300 0.367 0.000 1.156 98 D CA -0.118 54.029 54.000 0.245 0.000 0.874 98 D CB 0.363 41.260 40.800 0.162 0.000 1.034 98 D HN 0.215 nan 8.370 nan 0.000 0.502 99 W N 4.928 126.233 121.300 0.007 0.000 3.399 99 W HA 0.217 4.875 4.660 -0.003 0.000 0.313 99 W C -2.199 174.330 176.519 0.016 0.000 1.036 99 W CA -0.748 56.611 57.345 0.024 0.000 1.028 99 W CB 0.606 29.997 29.460 -0.116 0.000 1.375 99 W HN 0.289 nan 8.180 nan 0.000 0.557 100 M N 3.804 123.726 119.600 0.537 0.000 2.415 100 M HA 0.550 5.029 4.480 -0.003 0.000 0.292 100 M C -2.013 174.652 176.300 0.608 0.000 1.107 100 M CA 0.015 55.616 55.300 0.502 0.000 0.927 100 M CB 1.368 34.084 32.600 0.193 0.000 1.808 100 M HN 0.613 nan 8.290 nan 0.000 0.509 101 A N 3.430 126.618 122.820 0.613 0.000 2.355 101 A HA 0.875 5.194 4.320 -0.003 0.000 0.324 101 A C -1.469 176.117 177.584 0.004 0.000 1.117 101 A CA -0.608 51.486 52.037 0.096 0.000 0.785 101 A CB 1.906 20.608 19.000 -0.495 0.000 1.254 101 A HN 0.666 nan 8.150 nan 0.000 0.453 102 V N 2.601 122.460 119.914 -0.092 0.000 2.525 102 V HA 0.302 4.421 4.120 -0.003 0.000 0.299 102 V C -0.689 175.311 176.094 -0.156 0.000 1.034 102 V CA -0.446 61.891 62.300 0.062 0.000 0.863 102 V CB 1.416 33.480 31.823 0.400 0.000 0.999 102 V HN 0.866 nan 8.190 nan 0.000 0.423 103 L N 5.960 127.124 121.223 -0.099 0.000 2.360 103 L HA 0.519 4.857 4.340 -0.003 0.000 0.276 103 L C 0.773 177.535 176.870 -0.181 0.000 1.121 103 L CA 0.925 55.708 54.840 -0.094 0.000 0.845 103 L CB 1.248 43.376 42.059 0.116 0.000 1.143 103 L HN 0.863 nan 8.230 nan 0.000 0.452 104 S N 3.277 118.803 115.700 -0.290 0.000 2.713 104 S HA 0.296 4.765 4.470 -0.003 0.000 0.277 104 S C 0.922 175.228 174.600 -0.491 0.000 1.168 104 S CA -0.138 57.758 58.200 -0.506 0.000 0.994 104 S CB 0.721 63.611 63.200 -0.517 0.000 1.054 104 S HN 0.774 nan 8.310 nan 0.000 0.555 105 N N 0.255 118.545 118.700 -0.682 0.000 2.521 105 N HA -0.043 4.695 4.740 -0.003 0.000 0.188 105 N C 0.021 175.287 175.510 -0.407 0.000 1.146 105 N CA 0.480 53.151 53.050 -0.630 0.000 0.893 105 N CB -0.851 36.996 38.487 -1.067 0.000 0.975 105 N HN 0.665 nan 8.380 nan 0.000 0.451 106 N N -0.707 117.773 118.700 -0.367 0.000 2.235 106 N HA 0.261 4.999 4.740 -0.003 0.000 0.231 106 N C 0.419 175.739 175.510 -0.317 0.000 1.177 106 N CA 0.394 53.272 53.050 -0.286 0.000 0.874 106 N CB 0.935 39.293 38.487 -0.214 0.000 1.097 106 N HN 0.309 nan 8.380 nan 0.000 0.518 107 G N 0.231 108.810 108.800 -0.369 0.000 2.159 107 G HA2 -0.288 3.670 3.960 -0.003 0.000 0.256 107 G HA3 -0.288 3.670 3.960 -0.003 0.000 0.256 107 G C -0.357 174.342 174.900 -0.334 0.000 0.977 107 G CA -0.316 44.532 45.100 -0.420 0.000 0.652 107 G HN 0.313 nan 8.290 nan 0.000 0.531 108 N N -0.332 118.217 118.700 -0.252 0.000 2.499 108 N HA 0.531 5.269 4.740 -0.003 0.000 0.281 108 N C -0.098 175.340 175.510 -0.120 0.000 1.098 108 N CA -0.158 52.792 53.050 -0.167 0.000 0.979 108 N CB 1.861 40.267 38.487 -0.135 0.000 1.121 108 N HN 0.128 nan 8.380 nan 0.000 0.466 109 V N 1.605 121.470 119.914 -0.082 0.000 2.334 109 V HA 0.422 4.541 4.120 -0.003 0.000 0.281 109 V C -0.321 175.559 176.094 -0.358 0.000 1.016 109 V CA -0.550 61.574 62.300 -0.293 0.000 0.832 109 V CB 0.820 32.383 31.823 -0.434 0.000 0.999 109 V HN 0.636 nan 8.190 nan 0.000 0.439 110 S N 3.548 119.054 115.700 -0.322 0.000 2.537 110 S HA 0.744 5.212 4.470 -0.003 0.000 0.301 110 S C -0.382 173.890 174.600 -0.548 0.000 1.092 110 S CA -0.653 57.289 58.200 -0.430 0.000 1.048 110 S CB 2.252 65.232 63.200 -0.366 0.000 1.053 110 S HN 0.396 nan 8.310 nan 0.000 0.501 111 V N 2.774 122.283 119.914 -0.674 0.000 2.483 111 V HA 0.573 4.692 4.120 -0.003 0.000 0.295 111 V C -1.220 174.516 176.094 -0.596 0.000 1.035 111 V CA -0.467 61.560 62.300 -0.455 0.000 0.896 111 V CB 0.901 32.443 31.823 -0.468 0.000 0.986 111 V HN 0.784 nan 8.190 nan 0.000 0.447 112 F N 3.069 123.003 119.950 -0.027 0.000 2.540 112 F HA 0.614 5.139 4.527 -0.003 0.000 0.317 112 F C 0.024 175.772 175.800 -0.088 0.000 1.104 112 F CA -0.970 56.993 58.000 -0.060 0.000 0.913 112 F CB 2.006 41.002 39.000 -0.007 0.000 1.170 112 F HN 0.246 nan 8.300 nan 0.000 0.450 113 K N 3.387 123.809 120.400 0.037 0.000 2.281 113 K HA 0.332 4.650 4.320 -0.003 0.000 0.272 113 K C 0.061 176.724 176.600 0.105 0.000 1.048 113 K CA -0.091 56.183 56.287 -0.021 0.000 0.898 113 K CB -0.024 32.377 32.500 -0.164 0.000 1.128 113 K HN 0.680 nan 8.250 nan 0.000 0.460 114 D N 2.273 122.790 120.400 0.195 0.000 4.259 114 D HA -0.337 4.302 4.640 -0.003 0.000 0.150 114 D C 0.451 176.910 176.300 0.266 0.000 0.731 114 D CA 2.051 56.222 54.000 0.285 0.000 1.138 114 D CB -0.703 40.202 40.800 0.174 0.000 0.540 114 D HN 0.714 nan 8.370 nan 0.000 0.507 115 N N 1.380 120.105 118.700 0.042 0.000 2.482 115 N HA 0.029 4.767 4.740 -0.003 0.000 0.179 115 N C 0.349 175.859 175.510 0.001 0.000 1.039 115 N CA 0.200 53.132 53.050 -0.196 0.000 0.884 115 N CB 0.329 38.648 38.487 -0.282 0.000 1.113 115 N HN 0.316 nan 8.380 nan 0.000 0.440 116 K N 1.653 122.075 120.400 0.037 0.000 2.472 116 K HA 0.005 4.323 4.320 -0.003 0.000 0.280 116 K C 0.380 177.058 176.600 0.130 0.000 1.028 116 K CA -0.081 56.236 56.287 0.050 0.000 1.045 116 K CB 0.492 32.988 32.500 -0.007 0.000 0.902 116 K HN 0.180 nan 8.250 nan 0.000 0.478 117 M N 4.057 123.710 119.600 0.090 0.000 2.249 117 M HA -0.028 4.451 4.480 -0.003 0.000 0.340 117 M C -0.188 175.962 176.300 -0.249 0.000 1.166 117 M CA 0.689 55.819 55.300 -0.282 0.000 1.115 117 M CB 0.470 32.892 32.600 -0.297 0.000 1.606 117 M HN 0.638 nan 8.290 nan 0.000 0.448 118 L N 1.625 122.643 121.223 -0.341 0.000 2.276 118 L HA 0.308 4.647 4.340 -0.003 0.000 0.194 118 L C 0.909 177.693 176.870 -0.144 0.000 1.099 118 L CA 0.700 55.425 54.840 -0.193 0.000 0.800 118 L CB -0.107 41.854 42.059 -0.163 0.000 0.994 118 L HN 0.864 nan 8.230 nan 0.000 0.475 119 T N -1.452 112.978 114.554 -0.207 0.000 3.041 119 T HA 0.281 4.629 4.350 -0.003 0.000 0.321 119 T C -1.301 173.235 174.700 -0.273 0.000 1.184 119 T CA -0.675 61.340 62.100 -0.142 0.000 1.050 119 T CB 1.857 70.757 68.868 0.054 0.000 1.159 119 T HN 0.001 nan 8.240 nan 0.000 0.469 120 N N 4.241 122.816 118.700 -0.208 0.000 2.485 120 N HA 0.378 5.116 4.740 -0.003 0.000 0.243 120 N C -0.137 175.262 175.510 -0.185 0.000 0.987 120 N CA -0.733 52.180 53.050 -0.228 0.000 0.940 120 N CB 0.151 38.540 38.487 -0.164 0.000 1.122 120 N HN 0.687 nan 8.380 nan 0.000 0.509 121 L N 2.191 123.228 121.223 -0.311 0.000 2.540 121 L HA 0.153 4.492 4.340 -0.003 0.000 0.276 121 L C 0.350 177.173 176.870 -0.078 0.000 1.212 121 L CA 0.587 55.164 54.840 -0.438 0.000 0.893 121 L CB 0.050 41.529 42.059 -0.967 0.000 1.138 121 L HN 0.527 nan 8.230 nan 0.000 0.491 122 D N 0.576 121.054 120.400 0.131 0.000 2.622 122 D HA 0.671 5.310 4.640 -0.003 0.000 0.255 122 D C -0.941 175.584 176.300 0.375 0.000 1.246 122 D CA -0.004 54.143 54.000 0.245 0.000 0.795 122 D CB 2.167 43.032 40.800 0.109 0.000 1.369 122 D HN 0.576 nan 8.370 nan 0.000 0.425 123 S N -0.448 115.366 115.700 0.190 0.000 2.862 123 S HA 0.362 4.831 4.470 -0.003 0.000 0.300 123 S C 0.616 175.148 174.600 -0.113 0.000 1.240 123 S CA 0.022 58.221 58.200 -0.002 0.000 1.025 123 S CB 0.729 63.824 63.200 -0.175 0.000 1.340 123 S HN 0.621 nan 8.310 nan 0.000 0.544 124 K N 0.769 120.995 120.400 -0.291 0.000 2.591 124 K HA -0.110 4.208 4.320 -0.003 0.000 0.198 124 K C 1.258 177.793 176.600 -0.108 0.000 0.669 124 K CA 2.069 58.224 56.287 -0.220 0.000 0.849 124 K CB -1.660 30.680 32.500 -0.266 0.000 0.272 124 K HN 1.236 nan 8.250 nan 0.000 1.056 125 G N -1.271 107.478 108.800 -0.086 0.000 3.453 125 G HA2 0.190 4.149 3.960 -0.003 0.000 0.165 125 G HA3 0.190 4.149 3.960 -0.003 0.000 0.165 125 G C -0.321 174.551 174.900 -0.047 0.000 1.220 125 G CA 0.442 45.508 45.100 -0.055 0.000 1.305 125 G HN 0.427 nan 8.290 nan 0.000 0.695 126 N N -1.163 117.515 118.700 -0.037 0.000 2.757 126 N HA -0.296 4.442 4.740 -0.003 0.000 0.164 126 N C 1.470 176.957 175.510 -0.038 0.000 0.240 126 N CA 3.517 56.549 53.050 -0.030 0.000 1.823 126 N CB -0.601 37.872 38.487 -0.023 0.000 1.236 126 N HN 1.639 nan 8.380 nan 0.000 0.414 127 L N -3.573 117.616 121.223 -0.056 0.000 1.746 127 L HA -0.169 4.169 4.340 -0.003 0.000 0.501 127 L C 1.523 178.333 176.870 -0.100 0.000 0.736 127 L CA 2.453 57.243 54.840 -0.083 0.000 2.975 127 L CB -1.815 40.205 42.059 -0.065 0.000 0.864 127 L HN 0.331 nan 8.230 nan 0.000 0.702 128 S N -0.192 115.471 115.700 -0.061 0.000 2.365 128 S HA -0.197 4.271 4.470 -0.003 0.000 0.225 128 S C 1.753 176.329 174.600 -0.040 0.000 1.039 128 S CA 2.388 60.559 58.200 -0.047 0.000 1.033 128 S CB -0.387 62.813 63.200 0.000 0.000 0.887 128 S HN 0.679 nan 8.310 nan 0.000 0.447 129 S N 0.539 116.227 115.700 -0.019 0.000 2.419 129 S HA 0.076 4.544 4.470 -0.003 0.000 0.233 129 S C 1.746 176.365 174.600 0.032 0.000 1.016 129 S CA 0.757 58.969 58.200 0.020 0.000 0.974 129 S CB -0.180 63.021 63.200 0.002 0.000 0.786 129 S HN 0.484 nan 8.310 nan 0.000 0.492 130 R N 0.481 120.925 120.500 -0.094 0.000 2.362 130 R HA 0.116 4.454 4.340 -0.003 0.000 0.227 130 R C 0.403 176.292 176.300 -0.685 0.000 0.905 130 R CA 0.159 56.122 56.100 -0.228 0.000 1.067 130 R CB 0.552 30.761 30.300 -0.152 0.000 1.078 130 R HN 0.224 nan 8.270 nan 0.000 0.516 131 T N -0.510 113.695 114.554 -0.581 0.000 2.807 131 T HA 0.450 4.799 4.350 -0.003 0.000 0.279 131 T C -0.807 173.566 174.700 -0.543 0.000 0.993 131 T CA -0.518 61.162 62.100 -0.700 0.000 0.970 131 T CB 0.804 69.413 68.868 -0.431 0.000 0.950 131 T HN 0.051 nan 8.240 nan 0.000 0.441 132 Y N 2.199 122.357 120.300 -0.237 0.000 2.509 132 Y HA 0.521 5.070 4.550 -0.003 0.000 0.341 132 Y C 1.275 176.962 175.900 -0.355 0.000 1.038 132 Y CA -1.172 56.825 58.100 -0.170 0.000 1.089 132 Y CB 1.864 40.259 38.460 -0.109 0.000 1.241 132 Y HN 0.705 nan 8.280 nan 0.000 0.468 133 H N 0.630 119.751 119.070 0.086 0.000 3.230 133 H HA 0.343 4.897 4.556 -0.003 0.000 0.259 133 H C -0.765 174.600 175.328 0.061 0.000 1.195 133 H CA 0.017 56.087 56.048 0.037 0.000 1.112 133 H CB 0.734 30.520 29.762 0.041 0.000 1.638 133 H HN 0.741 nan 8.280 nan 0.000 0.624 134 C N -0.192 119.217 119.300 0.181 0.000 3.099 134 C HA 0.551 5.009 4.460 -0.003 0.000 0.357 134 C C -1.488 173.590 174.990 0.147 0.000 1.171 134 C CA -1.514 57.574 59.018 0.117 0.000 1.129 134 C CB 0.338 28.089 27.740 0.017 0.000 1.420 134 C HN 0.291 nan 8.230 nan 0.000 0.510 135 F N -0.536 119.362 119.950 -0.088 0.000 2.619 135 F HA 0.908 5.433 4.527 -0.003 0.000 0.308 135 F C -0.878 174.858 175.800 -0.108 0.000 1.097 135 F CA -0.668 57.233 58.000 -0.164 0.000 0.953 135 F CB 1.416 40.255 39.000 -0.268 0.000 1.287 135 F HN 0.854 nan 8.300 nan 0.000 0.446 136 E N 2.332 122.504 120.200 -0.048 0.000 2.266 136 E HA 0.441 4.789 4.350 -0.003 0.000 0.268 136 E C -1.990 174.702 176.600 0.154 0.000 0.879 136 E CA -0.618 55.798 56.400 0.026 0.000 0.762 136 E CB 1.384 31.200 29.700 0.193 0.000 1.199 136 E HN 0.668 nan 8.360 nan 0.000 0.422 137 W N 2.243 123.657 121.300 0.189 0.000 2.202 137 W HA 0.283 4.942 4.660 -0.002 0.000 0.332 137 W C 0.807 177.226 176.519 -0.168 0.000 1.263 137 W CA -0.289 57.108 57.345 0.087 0.000 1.223 137 W CB 0.531 30.007 29.460 0.026 0.000 1.128 137 W HN 0.506 nan 8.180 nan 0.000 0.573 138 N N 3.584 122.195 118.700 -0.148 0.000 2.452 138 N HA 0.042 4.780 4.740 -0.003 0.000 0.266 138 N C -1.332 173.825 175.510 -0.588 0.000 1.175 138 N CA -0.990 51.431 53.050 -1.050 0.000 0.945 138 N CB 1.145 39.230 38.487 -0.671 0.000 1.063 138 N HN 0.102 nan 8.380 nan 0.000 0.472 139 P HA -0.001 nan 4.420 nan 0.000 0.241 139 P C 0.615 177.759 177.300 -0.260 0.000 1.191 139 P CA 0.757 63.665 63.100 -0.320 0.000 0.771 139 P CB 0.524 32.085 31.700 -0.232 0.000 0.929 140 I N -1.289 119.094 120.570 -0.312 0.000 3.345 140 I HA 0.091 4.260 4.170 -0.003 0.000 0.258 140 I C 0.949 176.973 176.117 -0.155 0.000 1.134 140 I CA 0.442 61.630 61.300 -0.186 0.000 1.457 140 I CB 0.489 38.409 38.000 -0.134 0.000 1.425 140 I HN -0.119 nan 8.210 nan 0.000 0.461 141 E N -0.300 119.802 120.200 -0.163 0.000 2.568 141 E HA 0.300 4.648 4.350 -0.003 0.000 0.242 141 E C -0.503 176.011 176.600 -0.142 0.000 0.945 141 E CA -0.572 55.754 56.400 -0.124 0.000 0.918 141 E CB 0.809 30.470 29.700 -0.065 0.000 1.386 141 E HN -0.188 nan 8.360 nan 0.000 0.426 142 S N 0.731 116.357 115.700 -0.122 0.000 3.363 142 S HA 0.351 4.820 4.470 -0.003 0.000 0.267 142 S C -0.751 173.834 174.600 -0.025 0.000 1.288 142 S CA -0.341 57.767 58.200 -0.154 0.000 0.948 142 S CB -0.662 62.384 63.200 -0.257 0.000 1.397 142 S HN 0.462 nan 8.310 nan 0.000 0.493 143 S N 2.517 118.285 115.700 0.114 0.000 2.794 143 S HA 0.851 5.319 4.470 -0.003 0.000 0.299 143 S C -0.961 173.893 174.600 0.422 0.000 1.179 143 S CA -0.803 57.561 58.200 0.273 0.000 0.838 143 S CB 1.327 64.694 63.200 0.277 0.000 1.206 143 S HN 0.445 nan 8.310 nan 0.000 0.523 144 I N 0.391 121.223 120.570 0.437 0.000 2.918 144 I HA 0.696 4.865 4.170 -0.003 0.000 0.301 144 I C -1.984 174.294 176.117 0.267 0.000 1.312 144 I CA -0.910 60.540 61.300 0.250 0.000 1.007 144 I CB 2.147 40.041 38.000 -0.176 0.000 1.281 144 I HN 0.743 nan 8.210 nan 0.000 0.440 145 V N 5.705 125.682 119.914 0.104 0.000 2.680 145 V HA 0.709 4.827 4.120 -0.003 0.000 0.309 145 V C -0.287 175.701 176.094 -0.178 0.000 1.052 145 V CA -0.756 61.421 62.300 -0.205 0.000 0.908 145 V CB 1.302 32.828 31.823 -0.495 0.000 1.001 145 V HN 0.558 nan 8.190 nan 0.000 0.431 146 V N 0.399 120.157 119.914 -0.261 0.000 2.881 146 V HA 1.060 5.178 4.120 -0.003 0.000 0.316 146 V C 0.377 176.339 176.094 -0.220 0.000 1.070 146 V CA -0.337 61.776 62.300 -0.310 0.000 0.976 146 V CB 1.644 32.978 31.823 -0.816 0.000 1.038 146 V HN 1.139 nan 8.190 nan 0.000 0.446 147 G N 1.944 110.699 108.800 -0.076 0.000 2.461 147 G HA2 0.650 4.608 3.960 -0.003 0.000 0.323 147 G HA3 0.650 4.608 3.960 -0.003 0.000 0.323 147 G C -0.815 174.204 174.900 0.199 0.000 1.229 147 G CA -0.649 44.474 45.100 0.038 0.000 0.941 147 G HN 1.141 nan 8.290 nan 0.000 0.477 148 N N -0.323 118.509 118.700 0.221 0.000 2.906 148 N HA 0.262 5.001 4.740 -0.003 0.000 0.327 148 N C 0.389 176.006 175.510 0.178 0.000 1.344 148 N CA -0.973 52.246 53.050 0.281 0.000 0.823 148 N CB 1.153 39.820 38.487 0.300 0.000 1.351 148 N HN 0.394 nan 8.380 nan 0.000 0.604 149 E N -1.426 118.810 120.200 0.060 0.000 2.502 149 E HA 0.018 4.367 4.350 -0.003 0.000 0.194 149 E C -0.362 176.367 176.600 0.214 0.000 1.062 149 E CA 0.367 56.763 56.400 -0.007 0.000 0.867 149 E CB -0.129 29.378 29.700 -0.323 0.000 0.888 149 E HN 0.550 nan 8.360 nan 0.000 0.510 150 D N -0.365 120.123 120.400 0.146 0.000 2.360 150 D HA 0.085 4.723 4.640 -0.003 0.000 0.210 150 D C 0.462 176.824 176.300 0.103 0.000 1.047 150 D CA 0.380 54.450 54.000 0.117 0.000 0.854 150 D CB 0.782 41.626 40.800 0.072 0.000 0.936 150 D HN 0.192 nan 8.370 nan 0.000 0.514 151 G N 1.626 110.501 108.800 0.125 0.000 2.417 151 G HA2 -0.264 3.695 3.960 -0.003 0.000 0.291 151 G HA3 -0.264 3.695 3.960 -0.003 0.000 0.291 151 G C -0.245 174.654 174.900 -0.001 0.000 1.094 151 G CA 0.086 45.224 45.100 0.063 0.000 1.146 151 G HN 0.336 nan 8.290 nan 0.000 0.519 152 E N -0.544 119.671 120.200 0.025 0.000 2.366 152 E HA 0.633 4.981 4.350 -0.003 0.000 0.278 152 E C -0.482 176.117 176.600 -0.001 0.000 0.923 152 E CA -1.083 55.321 56.400 0.008 0.000 0.761 152 E CB 1.415 31.142 29.700 0.046 0.000 1.231 152 E HN 0.283 nan 8.360 nan 0.000 0.443 153 L N 3.202 124.406 121.223 -0.032 0.000 2.305 153 L HA 0.450 4.788 4.340 -0.003 0.000 0.284 153 L C -0.427 176.377 176.870 -0.110 0.000 1.013 153 L CA -0.645 54.107 54.840 -0.147 0.000 0.819 153 L CB 1.697 43.607 42.059 -0.248 0.000 1.227 153 L HN 0.450 nan 8.230 nan 0.000 0.417 154 Q N 2.875 122.589 119.800 -0.143 0.000 2.293 154 Q HA 0.561 4.900 4.340 -0.003 0.000 0.261 154 Q C -1.429 174.455 176.000 -0.194 0.000 0.960 154 Q CA -0.499 55.303 55.803 -0.001 0.000 0.882 154 Q CB 2.499 31.378 28.738 0.235 0.000 1.275 154 Q HN 0.363 nan 8.270 nan 0.000 0.445 155 F N 1.749 121.552 119.950 -0.246 0.000 2.469 155 F HA 0.530 5.056 4.527 -0.003 0.000 0.332 155 F C -0.595 174.944 175.800 -0.436 0.000 1.103 155 F CA -0.602 57.289 58.000 -0.183 0.000 0.979 155 F CB 1.029 39.889 39.000 -0.232 0.000 1.137 155 F HN 0.398 nan 8.300 nan 0.000 0.463 156 F N 1.084 121.080 119.950 0.078 0.000 2.518 156 F HA 0.521 5.046 4.527 -0.003 0.000 0.323 156 F C 0.155 175.994 175.800 0.066 0.000 1.129 156 F CA -0.639 57.378 58.000 0.029 0.000 0.920 156 F CB 1.897 41.018 39.000 0.201 0.000 1.160 156 F HN 0.321 nan 8.300 nan 0.000 0.440 157 S N 2.769 118.453 115.700 -0.026 0.000 2.745 157 S HA 0.690 5.158 4.470 -0.003 0.000 0.292 157 S C 0.567 175.242 174.600 0.125 0.000 1.127 157 S CA -0.428 57.797 58.200 0.042 0.000 1.007 157 S CB 1.464 64.683 63.200 0.032 0.000 1.165 157 S HN 0.498 nan 8.310 nan 0.000 0.544 158 I N -0.409 120.211 120.570 0.082 0.000 5.215 158 I HA 0.281 4.450 4.170 -0.003 0.000 0.239 158 I C 1.561 177.679 176.117 0.003 0.000 0.740 158 I CA -0.775 60.466 61.300 -0.098 0.000 2.528 158 I CB -0.521 37.279 38.000 -0.332 0.000 1.449 158 I HN 0.402 nan 8.210 nan 0.000 0.507 159 R N 1.395 121.880 120.500 -0.026 0.000 2.463 159 R HA -0.365 3.973 4.340 -0.003 0.000 0.244 159 R C 1.312 177.565 176.300 -0.078 0.000 0.974 159 R CA 2.544 58.626 56.100 -0.030 0.000 0.280 159 R CB -1.115 29.170 30.300 -0.025 0.000 0.621 159 R HN 0.353 nan 8.270 nan 0.000 0.235 160 K N -1.996 118.302 120.400 -0.169 0.000 9.558 160 K HA -0.414 3.904 4.320 -0.003 0.000 0.506 160 K C 0.977 177.521 176.600 -0.093 0.000 0.377 160 K CA 2.578 58.743 56.287 -0.204 0.000 1.944 160 K CB -1.249 31.082 32.500 -0.282 0.000 0.745 160 K HN 0.644 nan 8.250 nan 0.000 1.070 161 N N -2.402 116.270 118.700 -0.047 0.000 2.405 161 N HA -0.239 4.500 4.740 -0.003 0.000 0.218 161 N C -0.537 174.966 175.510 -0.011 0.000 0.237 161 N CA 1.355 54.395 53.050 -0.018 0.000 4.183 161 N CB -1.095 37.381 38.487 -0.018 0.000 0.836 161 N HN 0.272 nan 8.380 nan 0.000 0.223 162 S N 1.987 117.676 115.700 -0.018 0.000 3.336 162 S HA -0.216 4.252 4.470 -0.003 0.000 0.362 162 S C -0.633 173.961 174.600 -0.009 0.000 0.941 162 S CA 1.741 59.934 58.200 -0.012 0.000 1.297 162 S CB -1.271 61.924 63.200 -0.009 0.000 0.915 162 S HN 0.650 nan 8.310 nan 0.000 0.527 163 E N 1.210 121.405 120.200 -0.008 0.000 6.456 163 E HA -0.256 4.092 4.350 -0.003 0.000 0.224 163 E C 0.142 176.739 176.600 -0.005 0.000 1.370 163 E CA 1.262 57.658 56.400 -0.006 0.000 1.397 163 E CB -1.771 27.926 29.700 -0.005 0.000 0.962 163 E HN 0.764 nan 8.360 nan 0.000 0.301 164 N N 0.968 119.666 118.700 -0.003 0.000 2.469 164 N HA -0.247 4.491 4.740 -0.003 0.000 0.238 164 N C -0.342 175.169 175.510 0.002 0.000 1.291 164 N CA 2.113 55.164 53.050 0.001 0.000 0.782 164 N CB -0.834 37.652 38.487 -0.002 0.000 1.213 164 N HN 0.742 nan 8.380 nan 0.000 0.585 165 T N -2.045 112.508 114.554 -0.001 0.000 2.723 165 T HA 0.315 4.664 4.350 -0.003 0.000 0.297 165 T C -1.499 173.212 174.700 0.018 0.000 0.925 165 T CA -1.737 60.359 62.100 -0.006 0.000 1.030 165 T CB 1.780 70.641 68.868 -0.012 0.000 0.905 165 T HN -0.141 nan 8.240 nan 0.000 0.502 166 P HA -0.264 nan 4.420 nan 0.000 0.223 166 P C 0.161 177.539 177.300 0.130 0.000 0.816 166 P CA 1.219 64.386 63.100 0.112 0.000 1.074 166 P CB -0.039 31.712 31.700 0.086 0.000 0.700 167 E N -3.317 117.018 120.200 0.225 0.000 7.494 167 E HA -0.158 4.191 4.350 -0.003 0.000 0.356 167 E C -1.302 175.500 176.600 0.336 0.000 0.670 167 E CA -0.339 56.224 56.400 0.271 0.000 1.219 167 E CB -0.997 28.782 29.700 0.131 0.000 0.933 167 E HN -0.081 nan 8.360 nan 0.000 0.264 168 F N 3.842 123.941 119.950 0.249 0.000 2.380 168 F HA 0.698 5.224 4.527 -0.003 0.000 0.319 168 F C 0.552 176.661 175.800 0.516 0.000 1.113 168 F CA 0.571 58.805 58.000 0.391 0.000 1.056 168 F CB 0.859 40.025 39.000 0.275 0.000 1.289 168 F HN 0.390 nan 8.300 nan 0.000 0.515 169 Y N -0.770 119.842 120.300 0.520 0.000 2.604 169 Y HA 0.463 5.011 4.550 -0.003 0.000 0.331 169 Y C -1.432 174.715 175.900 0.411 0.000 1.158 169 Y CA -2.264 56.102 58.100 0.444 0.000 1.056 169 Y CB 0.614 39.212 38.460 0.230 0.000 1.330 169 Y HN 0.496 nan 8.280 nan 0.000 0.457 170 F N 3.660 123.555 119.950 -0.093 0.000 2.529 170 F HA 0.236 4.762 4.527 -0.003 0.000 0.365 170 F C 0.954 176.348 175.800 -0.677 0.000 1.102 170 F CA 0.633 58.176 58.000 -0.762 0.000 1.271 170 F CB 1.218 39.953 39.000 -0.442 0.000 1.120 170 F HN 0.871 nan 8.300 nan 0.000 0.579 171 E N 2.325 121.591 120.200 -1.557 0.000 2.444 171 E HA 0.128 4.476 4.350 -0.003 0.000 0.203 171 E C -0.617 175.317 176.600 -1.109 0.000 0.847 171 E CA 0.842 56.588 56.400 -1.090 0.000 1.142 171 E CB 0.631 29.886 29.700 -0.742 0.000 1.125 171 E HN 0.663 nan 8.360 nan 0.000 0.521 172 S N -0.480 114.451 115.700 -1.280 0.000 2.611 172 S HA 0.570 5.038 4.470 -0.003 0.000 0.268 172 S C -0.708 173.698 174.600 -0.324 0.000 1.156 172 S CA -0.477 57.291 58.200 -0.720 0.000 0.817 172 S CB 1.580 64.541 63.200 -0.399 0.000 1.122 172 S HN 0.194 nan 8.310 nan 0.000 0.466 173 S N -0.278 115.451 115.700 0.049 0.000 2.661 173 S HA 0.890 5.359 4.470 -0.003 0.000 0.285 173 S C -1.362 173.329 174.600 0.151 0.000 1.138 173 S CA -0.856 57.475 58.200 0.219 0.000 0.855 173 S CB 0.997 64.378 63.200 0.301 0.000 1.136 173 S HN 0.800 nan 8.310 nan 0.000 0.484 174 I N 0.811 121.467 120.570 0.143 0.000 2.569 174 I HA 0.475 4.643 4.170 -0.003 0.000 0.290 174 I C -0.427 175.689 176.117 -0.001 0.000 1.088 174 I CA -0.604 60.730 61.300 0.056 0.000 1.047 174 I CB 2.096 40.133 38.000 0.062 0.000 1.237 174 I HN 0.463 nan 8.210 nan 0.000 0.421 175 R N 5.026 125.507 120.500 -0.032 0.000 2.441 175 R HA 0.484 4.823 4.340 -0.003 0.000 0.284 175 R C 0.324 176.513 176.300 -0.185 0.000 1.070 175 R CA -0.093 55.964 56.100 -0.073 0.000 1.047 175 R CB 0.883 31.156 30.300 -0.045 0.000 1.016 175 R HN 0.689 nan 8.270 nan 0.000 0.477 176 L N 0.170 121.229 121.223 -0.272 0.000 2.600 176 L HA 0.131 4.470 4.340 -0.003 0.000 0.213 176 L C 0.876 177.457 176.870 -0.481 0.000 1.045 176 L CA 0.205 54.664 54.840 -0.634 0.000 0.863 176 L CB -0.042 41.534 42.059 -0.805 0.000 1.189 176 L HN 0.576 nan 8.230 nan 0.000 0.484 177 S N -0.695 114.893 115.700 -0.187 0.000 2.693 177 S HA 0.321 4.790 4.470 -0.003 0.000 0.276 177 S C -0.615 173.974 174.600 -0.019 0.000 1.192 177 S CA -0.880 57.300 58.200 -0.033 0.000 0.994 177 S CB 1.183 64.394 63.200 0.018 0.000 1.012 177 S HN 0.048 nan 8.310 nan 0.000 0.550 178 D N 0.430 120.840 120.400 0.017 0.000 2.360 178 D HA 0.517 5.155 4.640 -0.003 0.000 0.242 178 D C 1.331 177.638 176.300 0.012 0.000 1.184 178 D CA 0.047 54.055 54.000 0.013 0.000 0.930 178 D CB 0.219 41.032 40.800 0.022 0.000 1.161 178 D HN 0.617 nan 8.370 nan 0.000 0.447 179 A N 0.946 123.773 122.820 0.011 0.000 1.865 179 A HA -0.028 4.290 4.320 -0.003 0.000 0.217 179 A C 1.973 179.567 177.584 0.017 0.000 1.191 179 A CA 1.652 53.697 52.037 0.013 0.000 0.623 179 A CB -1.306 17.700 19.000 0.010 0.000 0.826 179 A HN 0.609 nan 8.150 nan 0.000 0.444 180 G N -0.631 108.178 108.800 0.015 0.000 3.302 180 G HA2 0.361 4.320 3.960 -0.003 0.000 0.220 180 G HA3 0.361 4.320 3.960 -0.003 0.000 0.220 180 G C 0.094 175.003 174.900 0.016 0.000 1.297 180 G CA 0.797 45.906 45.100 0.014 0.000 1.213 180 G HN 0.376 nan 8.290 nan 0.000 0.508 181 S N -0.851 114.861 115.700 0.021 0.000 2.533 181 S HA 0.523 4.991 4.470 -0.003 0.000 0.271 181 S C -0.685 173.938 174.600 0.038 0.000 1.143 181 S CA -0.902 57.310 58.200 0.020 0.000 0.891 181 S CB 1.333 64.542 63.200 0.014 0.000 1.105 181 S HN 0.395 nan 8.310 nan 0.000 0.468 182 K N 1.079 121.504 120.400 0.042 0.000 3.022 182 K HA 0.445 4.764 4.320 -0.003 0.000 0.178 182 K C -1.387 175.230 176.600 0.029 0.000 1.089 182 K CA -0.691 55.655 56.287 0.099 0.000 0.916 182 K CB -0.284 32.312 32.500 0.159 0.000 1.159 182 K HN 0.284 nan 8.250 nan 0.000 0.592 183 D N 0.676 121.050 120.400 -0.044 0.000 2.304 183 D HA 0.222 4.860 4.640 -0.003 0.000 0.247 183 D C -0.260 176.046 176.300 0.011 0.000 1.089 183 D CA -0.318 53.567 54.000 -0.192 0.000 0.910 183 D CB 0.508 41.235 40.800 -0.122 0.000 1.199 183 D HN 0.220 nan 8.370 nan 0.000 0.426 184 W N 0.203 121.465 121.300 -0.064 0.000 2.576 184 W HA 0.480 5.138 4.660 -0.003 0.000 0.360 184 W C -0.499 175.998 176.519 -0.037 0.000 1.109 184 W CA -1.302 55.995 57.345 -0.079 0.000 1.237 184 W CB 0.075 29.392 29.460 -0.239 0.000 1.369 184 W HN -0.002 nan 8.180 nan 0.000 0.609 185 V N 2.124 122.183 119.914 0.243 0.000 2.470 185 V HA 0.105 4.224 4.120 -0.003 0.000 0.276 185 V C 1.060 177.255 176.094 0.168 0.000 1.040 185 V CA 0.488 62.889 62.300 0.167 0.000 1.008 185 V CB 0.348 32.243 31.823 0.119 0.000 0.990 185 V HN 0.738 nan 8.190 nan 0.000 0.477 186 T N 0.236 114.869 114.554 0.131 0.000 3.010 186 T HA 0.266 4.614 4.350 -0.003 0.000 0.257 186 T C 0.410 174.931 174.700 -0.298 0.000 1.020 186 T CA 0.107 62.199 62.100 -0.014 0.000 0.938 186 T CB 0.067 68.927 68.868 -0.014 0.000 1.049 186 T HN 0.690 nan 8.240 nan 0.000 0.522 187 H N 0.021 119.134 119.070 0.073 0.000 2.974 187 H HA 0.564 5.118 4.556 -0.003 0.000 0.366 187 H C -1.423 173.925 175.328 0.033 0.000 1.155 187 H CA -0.890 55.185 56.048 0.046 0.000 1.186 187 H CB 2.148 31.933 29.762 0.038 0.000 1.799 187 H HN 0.142 nan 8.280 nan 0.000 0.541 188 I N 2.843 123.487 120.570 0.123 0.000 2.534 188 I HA 0.200 4.369 4.170 -0.003 0.000 0.286 188 I C -0.577 175.600 176.117 0.099 0.000 1.094 188 I CA -0.885 60.462 61.300 0.079 0.000 1.055 188 I CB 2.202 40.211 38.000 0.014 0.000 1.225 188 I HN 0.155 nan 8.210 nan 0.000 0.435 189 V N 3.777 123.766 119.914 0.124 0.000 2.417 189 V HA 0.459 4.578 4.120 -0.003 0.000 0.291 189 V C -1.063 175.187 176.094 0.260 0.000 1.024 189 V CA -0.557 61.844 62.300 0.168 0.000 0.861 189 V CB 2.112 34.011 31.823 0.126 0.000 0.985 189 V HN 0.681 nan 8.190 nan 0.000 0.436 190 W N 6.788 128.153 121.300 0.109 0.000 2.424 190 W HA 0.621 5.280 4.660 -0.002 0.000 0.318 190 W C -1.837 174.796 176.519 0.189 0.000 1.016 190 W CA -1.742 55.683 57.345 0.134 0.000 1.268 190 W CB 1.555 31.091 29.460 0.126 0.000 1.297 190 W HN 0.692 nan 8.180 nan 0.000 0.428 191 Y N 7.446 127.999 120.300 0.422 0.000 2.329 191 Y HA 0.333 4.881 4.550 -0.003 0.000 0.328 191 Y C 0.855 176.859 175.900 0.173 0.000 0.992 191 Y CA -0.374 57.846 58.100 0.199 0.000 1.151 191 Y CB 0.800 39.340 38.460 0.132 0.000 1.150 191 Y HN 0.682 nan 8.280 nan 0.000 0.450 192 E N 3.005 123.037 120.200 -0.281 0.000 3.242 192 E HA -0.401 3.947 4.350 -0.003 0.000 0.415 192 E C 0.177 176.748 176.600 -0.047 0.000 1.511 192 E CA 2.416 58.630 56.400 -0.309 0.000 1.206 192 E CB -1.013 28.335 29.700 -0.587 0.000 1.484 192 E HN 0.924 nan 8.360 nan 0.000 0.468 193 D N 0.562 120.921 120.400 -0.068 0.000 2.469 193 D HA 0.284 4.922 4.640 -0.003 0.000 0.213 193 D C -0.466 175.844 176.300 0.017 0.000 1.135 193 D CA 0.090 54.106 54.000 0.027 0.000 0.834 193 D CB 0.795 41.602 40.800 0.012 0.000 1.009 193 D HN 0.017 nan 8.370 nan 0.000 0.507 194 V N 1.211 121.121 119.914 -0.007 0.000 2.686 194 V HA 0.470 4.589 4.120 -0.003 0.000 0.306 194 V C -1.436 174.682 176.094 0.039 0.000 1.065 194 V CA -0.974 61.291 62.300 -0.057 0.000 0.894 194 V CB 1.994 33.667 31.823 -0.250 0.000 1.004 194 V HN 0.220 nan 8.190 nan 0.000 0.424 195 L N 6.694 127.877 121.223 -0.066 0.000 2.346 195 L HA 0.875 5.214 4.340 -0.003 0.000 0.276 195 L C -0.998 175.848 176.870 -0.040 0.000 1.006 195 L CA -0.066 54.690 54.840 -0.140 0.000 0.817 195 L CB 1.990 43.770 42.059 -0.466 0.000 1.272 195 L HN 0.417 nan 8.230 nan 0.000 0.421 196 V N 4.429 124.351 119.914 0.013 0.000 2.588 196 V HA 0.959 5.077 4.120 -0.003 0.000 0.304 196 V C -0.184 175.944 176.094 0.057 0.000 1.042 196 V CA -0.100 62.225 62.300 0.042 0.000 0.877 196 V CB 1.275 33.123 31.823 0.042 0.000 0.996 196 V HN 1.049 nan 8.190 nan 0.000 0.425 197 A N 3.335 126.208 122.820 0.089 0.000 2.479 197 A HA 1.071 5.390 4.320 -0.003 0.000 0.296 197 A C -0.573 177.112 177.584 0.168 0.000 1.121 197 A CA -0.229 51.877 52.037 0.115 0.000 0.743 197 A CB 2.088 21.134 19.000 0.076 0.000 1.323 197 A HN 1.576 nan 8.150 nan 0.000 0.415 198 A N 0.078 123.014 122.820 0.193 0.000 2.515 198 A HA 0.822 5.141 4.320 -0.003 0.000 0.296 198 A C -1.056 176.661 177.584 0.222 0.000 1.094 198 A CA -0.487 51.668 52.037 0.197 0.000 0.718 198 A CB 0.955 20.026 19.000 0.119 0.000 1.307 198 A HN 0.884 nan 8.150 nan 0.000 0.408 199 L N 0.329 121.666 121.223 0.190 0.000 2.303 199 L HA 0.409 4.747 4.340 -0.003 0.000 0.266 199 L C 1.379 178.287 176.870 0.063 0.000 1.011 199 L CA -0.849 54.075 54.840 0.141 0.000 0.818 199 L CB 1.821 43.976 42.059 0.160 0.000 1.326 199 L HN 0.818 nan 8.230 nan 0.000 0.435 200 S N 0.936 116.619 115.700 -0.029 0.000 2.380 200 S HA -0.209 4.259 4.470 -0.003 0.000 0.229 200 S C 1.272 175.804 174.600 -0.114 0.000 1.043 200 S CA 2.185 60.294 58.200 -0.152 0.000 1.038 200 S CB -0.549 62.404 63.200 -0.413 0.000 0.872 200 S HN 0.874 nan 8.310 nan 0.000 0.456 201 N N 1.503 120.153 118.700 -0.082 0.000 2.515 201 N HA -0.015 4.724 4.740 -0.003 0.000 0.191 201 N C -0.148 175.330 175.510 -0.054 0.000 1.182 201 N CA 0.307 53.315 53.050 -0.070 0.000 0.879 201 N CB -0.910 37.543 38.487 -0.058 0.000 0.984 201 N HN 0.291 nan 8.380 nan 0.000 0.453 202 N N -1.041 117.639 118.700 -0.032 0.000 2.800 202 N HA -0.187 4.552 4.740 -0.003 0.000 0.250 202 N C -0.915 174.546 175.510 -0.082 0.000 1.078 202 N CA 1.152 54.175 53.050 -0.044 0.000 0.804 202 N CB -2.059 36.389 38.487 -0.065 0.000 1.135 202 N HN 0.705 nan 8.380 nan 0.000 0.565 203 S N -0.537 115.122 115.700 -0.068 0.000 2.576 203 S HA 0.563 5.031 4.470 -0.003 0.000 0.276 203 S C 0.422 174.908 174.600 -0.190 0.000 1.339 203 S CA -0.540 57.561 58.200 -0.164 0.000 1.039 203 S CB 2.441 65.559 63.200 -0.138 0.000 0.902 203 S HN 0.103 nan 8.310 nan 0.000 0.516 204 V N 2.497 122.183 119.914 -0.379 0.000 2.735 204 V HA 0.635 4.753 4.120 -0.003 0.000 0.310 204 V C -0.922 174.870 176.094 -0.503 0.000 1.061 204 V CA -0.776 61.358 62.300 -0.277 0.000 0.913 204 V CB 1.123 32.842 31.823 -0.173 0.000 1.005 204 V HN 0.893 nan 8.190 nan 0.000 0.428 205 F N 1.480 121.408 119.950 -0.037 0.000 2.561 205 F HA 0.812 5.337 4.527 -0.003 0.000 0.321 205 F C 0.357 176.141 175.800 -0.026 0.000 1.065 205 F CA -0.435 57.549 58.000 -0.027 0.000 0.934 205 F CB 2.448 41.441 39.000 -0.011 0.000 1.215 205 F HN 0.574 nan 8.300 nan 0.000 0.471 206 S N 3.445 119.251 115.700 0.176 0.000 2.564 206 S HA 0.918 5.387 4.470 -0.003 0.000 0.274 206 S C -1.052 173.606 174.600 0.096 0.000 1.124 206 S CA -0.833 57.426 58.200 0.099 0.000 0.869 206 S CB 2.302 65.536 63.200 0.056 0.000 1.105 206 S HN 0.732 nan 8.310 nan 0.000 0.472 207 M N 0.149 119.771 119.600 0.038 0.000 2.755 207 M HA 0.576 5.054 4.480 -0.003 0.000 0.273 207 M C -1.610 174.674 176.300 -0.028 0.000 1.278 207 M CA -0.474 54.833 55.300 0.011 0.000 0.819 207 M CB 1.055 33.650 32.600 -0.009 0.000 1.694 207 M HN 0.517 nan 8.290 nan 0.000 0.460 208 T N 1.762 116.293 114.554 -0.038 0.000 2.801 208 T HA 0.561 4.910 4.350 -0.003 0.000 0.306 208 T C -0.458 174.200 174.700 -0.069 0.000 1.020 208 T CA -0.363 61.708 62.100 -0.048 0.000 0.948 208 T CB 0.788 69.633 68.868 -0.040 0.000 0.962 208 T HN 0.433 nan 8.240 nan 0.000 0.465 209 V N 3.585 123.444 119.914 -0.091 0.000 2.383 209 V HA 0.640 4.758 4.120 -0.003 0.000 0.275 209 V C 0.578 176.680 176.094 0.013 0.000 1.036 209 V CA 0.196 62.422 62.300 -0.123 0.000 0.889 209 V CB 1.247 32.900 31.823 -0.283 0.000 0.985 209 V HN 0.994 nan 8.190 nan 0.000 0.459 210 S N 4.588 120.293 115.700 0.009 0.000 4.703 210 S HA 0.300 4.768 4.470 -0.003 0.000 0.171 210 S C 1.208 175.837 174.600 0.048 0.000 1.296 210 S CA 0.606 58.837 58.200 0.052 0.000 1.062 210 S CB -0.063 63.161 63.200 0.041 0.000 2.076 210 S HN 0.917 nan 8.310 nan 0.000 0.699 211 A N 2.236 125.106 122.820 0.083 0.000 2.233 211 A HA 0.374 4.693 4.320 -0.003 0.000 0.230 211 A C 1.598 179.188 177.584 0.010 0.000 1.347 211 A CA 1.416 53.500 52.037 0.080 0.000 1.087 211 A CB -1.719 17.388 19.000 0.179 0.000 0.871 211 A HN 1.629 nan 8.150 nan 0.000 0.519 212 S N -0.658 115.031 115.700 -0.018 0.000 2.809 212 S HA -0.433 4.036 4.470 -0.003 0.000 0.362 212 S C 1.876 176.417 174.600 -0.099 0.000 1.564 212 S CA 2.338 60.490 58.200 -0.080 0.000 1.116 212 S CB -1.846 61.298 63.200 -0.092 0.000 0.900 212 S HN 1.260 nan 8.310 nan 0.000 0.480 213 S N 1.654 117.282 115.700 -0.121 0.000 2.440 213 S HA -0.125 4.344 4.470 -0.003 0.000 0.238 213 S C 0.589 175.074 174.600 -0.191 0.000 1.010 213 S CA 0.858 58.956 58.200 -0.170 0.000 0.972 213 S CB -0.743 62.325 63.200 -0.220 0.000 0.774 213 S HN 0.859 nan 8.310 nan 0.000 0.501 214 H N 1.770 120.801 119.070 -0.066 0.000 2.934 214 H HA 0.249 4.803 4.556 -0.003 0.000 0.273 214 H C -0.152 175.121 175.328 -0.091 0.000 1.121 214 H CA -0.454 55.555 56.048 -0.065 0.000 1.451 214 H CB 0.368 30.097 29.762 -0.054 0.000 1.469 214 H HN 0.282 nan 8.280 nan 0.000 0.476 215 Q N 5.399 125.215 119.800 0.027 0.000 2.371 215 Q HA 0.059 4.397 4.340 -0.003 0.000 0.254 215 Q C -2.008 173.974 176.000 -0.029 0.000 1.264 215 Q CA -1.077 54.708 55.803 -0.030 0.000 0.904 215 Q CB -0.127 28.598 28.738 -0.022 0.000 1.507 215 Q HN 0.498 nan 8.270 nan 0.000 0.495 216 P HA -0.026 nan 4.420 nan 0.000 0.266 216 P C -0.634 176.638 177.300 -0.046 0.000 1.215 216 P CA -0.099 62.960 63.100 -0.068 0.000 0.763 216 P CB 0.664 32.284 31.700 -0.133 0.000 0.806 217 V N 3.821 123.715 119.914 -0.033 0.000 2.479 217 V HA 0.119 4.237 4.120 -0.003 0.000 0.281 217 V C 1.175 177.273 176.094 0.006 0.000 1.031 217 V CA 0.233 62.525 62.300 -0.013 0.000 1.038 217 V CB 0.350 32.163 31.823 -0.018 0.000 0.981 217 V HN 0.780 nan 8.190 nan 0.000 0.478 218 S N 6.836 122.554 115.700 0.030 0.000 2.608 218 S HA 0.813 5.282 4.470 -0.003 0.000 0.291 218 S C -0.493 174.193 174.600 0.143 0.000 1.146 218 S CA -1.030 57.217 58.200 0.079 0.000 1.043 218 S CB 1.677 64.910 63.200 0.056 0.000 1.037 218 S HN 0.812 nan 8.310 nan 0.000 0.520 219 R N 2.051 122.674 120.500 0.205 0.000 2.538 219 R HA 0.434 4.773 4.340 -0.003 0.000 0.292 219 R C -0.965 175.446 176.300 0.184 0.000 1.008 219 R CA -0.815 55.412 56.100 0.211 0.000 0.896 219 R CB 1.345 31.782 30.300 0.228 0.000 1.187 219 R HN 0.705 nan 8.270 nan 0.000 0.440 220 M N 4.718 124.365 119.600 0.078 0.000 2.217 220 M HA 0.163 4.642 4.480 -0.003 0.000 0.352 220 M C 0.697 176.831 176.300 -0.276 0.000 1.376 220 M CA 0.106 55.213 55.300 -0.322 0.000 1.107 220 M CB 0.630 32.989 32.600 -0.402 0.000 1.723 220 M HN 0.892 nan 8.290 nan 0.000 0.461 221 I N 0.981 121.331 120.570 -0.366 0.000 4.082 221 I HA 0.345 4.513 4.170 -0.003 0.000 0.337 221 I C -0.109 175.802 176.117 -0.343 0.000 1.352 221 I CA -0.194 60.881 61.300 -0.374 0.000 1.097 221 I CB 0.369 38.161 38.000 -0.347 0.000 1.048 221 I HN 0.677 nan 8.210 nan 0.000 0.393 222 Q N 1.719 121.307 119.800 -0.354 0.000 2.378 222 Q HA 0.320 4.658 4.340 -0.003 0.000 0.262 222 Q C -1.255 174.563 176.000 -0.303 0.000 0.978 222 Q CA -0.690 54.931 55.803 -0.303 0.000 0.918 222 Q CB 1.797 30.367 28.738 -0.280 0.000 1.415 222 Q HN 0.212 nan 8.270 nan 0.000 0.409 223 N N 0.756 119.313 118.700 -0.239 0.000 2.273 223 N HA 0.119 4.858 4.740 -0.003 0.000 0.227 223 N C -0.294 175.107 175.510 -0.180 0.000 1.292 223 N CA 0.669 53.603 53.050 -0.194 0.000 0.875 223 N CB 0.415 38.810 38.487 -0.154 0.000 1.105 223 N HN 0.661 nan 8.380 nan 0.000 0.434 224 A N 0.253 122.992 122.820 -0.135 0.000 2.445 224 A HA 0.398 4.717 4.320 -0.003 0.000 0.242 224 A C 0.454 177.972 177.584 -0.111 0.000 1.075 224 A CA 0.215 52.188 52.037 -0.106 0.000 0.777 224 A CB 0.218 19.177 19.000 -0.068 0.000 1.013 224 A HN 0.485 nan 8.150 nan 0.000 0.493 225 S N -0.978 114.659 115.700 -0.105 0.000 2.550 225 S HA 0.412 4.880 4.470 -0.003 0.000 0.270 225 S C 0.973 175.521 174.600 -0.087 0.000 1.145 225 S CA -0.304 57.831 58.200 -0.108 0.000 0.852 225 S CB 1.182 64.297 63.200 -0.140 0.000 1.119 225 S HN 0.892 nan 8.310 nan 0.000 0.465 226 R N 1.977 122.429 120.500 -0.079 0.000 2.235 226 R HA 0.122 4.460 4.340 -0.003 0.000 0.213 226 R C -0.316 175.950 176.300 -0.057 0.000 1.059 226 R CA 0.317 56.378 56.100 -0.064 0.000 0.997 226 R CB -0.138 30.129 30.300 -0.055 0.000 0.884 226 R HN 0.384 nan 8.270 nan 0.000 0.462 227 R N 2.802 123.262 120.500 -0.066 0.000 2.291 227 R HA 0.110 4.448 4.340 -0.003 0.000 0.333 227 R C -0.220 176.057 176.300 -0.038 0.000 1.082 227 R CA -0.146 55.925 56.100 -0.048 0.000 0.948 227 R CB 0.601 30.865 30.300 -0.060 0.000 1.009 227 R HN 0.029 nan 8.270 nan 0.000 0.460 228 K N 4.185 124.571 120.400 -0.023 0.000 2.436 228 K HA 0.074 4.392 4.320 -0.003 0.000 0.282 228 K C 0.264 176.860 176.600 -0.006 0.000 1.044 228 K CA -0.063 56.218 56.287 -0.009 0.000 1.028 228 K CB 0.366 32.867 32.500 0.001 0.000 0.919 228 K HN 0.523 nan 8.250 nan 0.000 0.474 229 I N 4.805 125.370 120.570 -0.008 0.000 2.578 229 I HA -0.107 4.061 4.170 -0.003 0.000 0.286 229 I C 1.638 177.744 176.117 -0.019 0.000 1.126 229 I CA 0.059 61.318 61.300 -0.067 0.000 1.380 229 I CB 0.612 38.492 38.000 -0.200 0.000 1.408 229 I HN 0.650 nan 8.210 nan 0.000 0.532 230 T N 3.752 118.276 114.554 -0.050 0.000 2.698 230 T HA -0.092 4.257 4.350 -0.003 0.000 0.260 230 T C 0.374 175.083 174.700 0.015 0.000 1.044 230 T CA 1.076 63.160 62.100 -0.025 0.000 1.149 230 T CB -0.063 68.742 68.868 -0.106 0.000 0.864 230 T HN 0.654 nan 8.240 nan 0.000 0.419 231 D N -0.726 119.638 120.400 -0.060 0.000 2.837 231 D HA 0.495 5.133 4.640 -0.003 0.000 0.220 231 D C -2.063 174.182 176.300 -0.093 0.000 1.236 231 D CA -0.689 53.302 54.000 -0.014 0.000 0.838 231 D CB 1.550 42.362 40.800 0.020 0.000 1.647 231 D HN 0.014 nan 8.370 nan 0.000 0.486 232 L N 2.478 123.662 121.223 -0.066 0.000 2.439 232 L HA 0.711 5.049 4.340 -0.003 0.000 0.270 232 L C -1.294 175.571 176.870 -0.009 0.000 0.972 232 L CA -0.076 54.711 54.840 -0.089 0.000 0.836 232 L CB 1.389 43.330 42.059 -0.198 0.000 1.255 232 L HN 0.509 nan 8.230 nan 0.000 0.404 233 K N 3.904 124.293 120.400 -0.019 0.000 2.367 233 K HA 0.693 5.012 4.320 -0.003 0.000 0.272 233 K C -1.784 174.792 176.600 -0.040 0.000 1.046 233 K CA -0.721 55.559 56.287 -0.012 0.000 0.895 233 K CB 2.352 34.846 32.500 -0.010 0.000 1.512 233 K HN 0.641 nan 8.250 nan 0.000 0.433 234 I N 1.100 121.619 120.570 -0.086 0.000 2.571 234 I HA 0.361 4.530 4.170 -0.003 0.000 0.286 234 I C -1.828 174.086 176.117 -0.338 0.000 1.134 234 I CA -0.749 60.465 61.300 -0.143 0.000 1.052 234 I CB 1.522 39.480 38.000 -0.070 0.000 1.237 234 I HN 0.210 nan 8.210 nan 0.000 0.435 235 V N 6.630 126.405 119.914 -0.231 0.000 2.378 235 V HA 0.267 4.385 4.120 -0.003 0.000 0.288 235 V C -0.866 175.166 176.094 -0.103 0.000 1.016 235 V CA -0.437 61.724 62.300 -0.232 0.000 0.840 235 V CB 1.425 33.185 31.823 -0.105 0.000 0.994 235 V HN 0.982 nan 8.190 nan 0.000 0.431 236 D N 5.378 125.726 120.400 -0.086 0.000 2.916 236 D HA -0.304 4.334 4.640 -0.003 0.000 0.211 236 D C -0.126 176.440 176.300 0.444 0.000 1.260 236 D CA 0.718 54.900 54.000 0.304 0.000 0.711 236 D CB -1.409 39.472 40.800 0.134 0.000 0.915 236 D HN 0.687 nan 8.370 nan 0.000 0.391 237 Y N -2.790 117.656 120.300 0.243 0.000 4.032 237 Y HA -0.279 4.269 4.550 -0.003 0.000 0.230 237 Y C 0.226 176.183 175.900 0.095 0.000 1.202 237 Y CA 0.706 58.923 58.100 0.194 0.000 1.878 237 Y CB -2.349 36.218 38.460 0.179 0.000 1.586 237 Y HN 0.589 nan 8.280 nan 0.000 0.673 238 K N -0.264 120.243 120.400 0.178 0.000 2.507 238 K HA 0.703 5.022 4.320 -0.003 0.000 0.252 238 K C -0.509 176.105 176.600 0.025 0.000 0.943 238 K CA -0.885 55.450 56.287 0.080 0.000 0.808 238 K CB 2.801 35.333 32.500 0.053 0.000 1.142 238 K HN -0.109 nan 8.250 nan 0.000 0.426 239 V N 3.365 123.284 119.914 0.008 0.000 2.509 239 V HA 0.282 4.400 4.120 -0.003 0.000 0.284 239 V C -0.266 175.814 176.094 -0.023 0.000 1.047 239 V CA -0.702 61.588 62.300 -0.016 0.000 0.952 239 V CB 1.558 33.362 31.823 -0.030 0.000 0.988 239 V HN 0.445 nan 8.190 nan 0.000 0.469 240 V N 6.630 126.526 119.914 -0.031 0.000 2.444 240 V HA 0.495 4.613 4.120 -0.003 0.000 0.294 240 V C -0.252 175.816 176.094 -0.044 0.000 1.022 240 V CA -0.478 61.803 62.300 -0.030 0.000 0.850 240 V CB 1.464 33.269 31.823 -0.031 0.000 0.992 240 V HN 0.626 nan 8.190 nan 0.000 0.426 241 L N 4.245 125.447 121.223 -0.035 0.000 2.331 241 L HA 0.815 5.154 4.340 -0.003 0.000 0.275 241 L C 0.457 177.273 176.870 -0.090 0.000 1.022 241 L CA -0.496 54.310 54.840 -0.056 0.000 0.812 241 L CB 2.110 44.167 42.059 -0.003 0.000 1.257 241 L HN 0.707 nan 8.230 nan 0.000 0.435 242 T N -2.245 112.233 114.554 -0.126 0.000 2.950 242 T HA 0.685 5.033 4.350 -0.003 0.000 0.288 242 T C -0.278 174.336 174.700 -0.144 0.000 1.035 242 T CA -0.588 61.397 62.100 -0.192 0.000 1.028 242 T CB 2.015 70.719 68.868 -0.273 0.000 1.109 242 T HN 0.605 nan 8.240 nan 0.000 0.514 243 C N 0.376 119.579 119.300 -0.162 0.000 3.277 243 C HA 0.713 5.171 4.460 -0.003 0.000 0.367 243 C C -2.500 172.438 174.990 -0.088 0.000 1.949 243 C CA -1.587 57.389 59.018 -0.069 0.000 1.428 243 C CB 1.536 29.300 27.740 0.040 0.000 2.409 243 C HN 0.726 nan 8.230 nan 0.000 0.460 244 P HA 0.277 nan 4.420 nan 0.000 0.273 244 P C 0.334 177.666 177.300 0.053 0.000 1.319 244 P CA 1.456 64.556 63.100 0.001 0.000 0.885 244 P CB -0.224 31.491 31.700 0.025 0.000 1.015 245 G N 1.410 110.172 108.800 -0.062 0.000 2.159 245 G HA2 -0.262 3.696 3.960 -0.003 0.000 0.256 245 G HA3 -0.262 3.696 3.960 -0.003 0.000 0.256 245 G C -0.315 174.383 174.900 -0.338 0.000 0.977 245 G CA -0.212 44.795 45.100 -0.154 0.000 0.652 245 G HN 0.433 nan 8.290 nan 0.000 0.531 246 Y N -1.532 118.630 120.300 -0.231 0.000 2.576 246 Y HA 0.629 5.177 4.550 -0.003 0.000 0.346 246 Y C 0.096 175.720 175.900 -0.460 0.000 1.018 246 Y CA -1.068 56.828 58.100 -0.341 0.000 1.050 246 Y CB 2.454 40.671 38.460 -0.406 0.000 1.280 246 Y HN 0.233 nan 8.280 nan 0.000 0.474 247 V N 2.099 121.821 119.914 -0.321 0.000 2.531 247 V HA 0.446 4.565 4.120 -0.003 0.000 0.301 247 V C -0.846 175.015 176.094 -0.389 0.000 1.034 247 V CA -0.925 61.188 62.300 -0.311 0.000 0.865 247 V CB 1.380 33.111 31.823 -0.153 0.000 0.995 247 V HN 0.715 nan 8.190 nan 0.000 0.424 248 H N 3.428 122.481 119.070 -0.028 0.000 2.524 248 H HA 0.638 5.192 4.556 -0.003 0.000 0.353 248 H C -0.455 174.842 175.328 -0.053 0.000 1.136 248 H CA -0.897 55.126 56.048 -0.042 0.000 1.193 248 H CB 2.713 32.428 29.762 -0.078 0.000 1.558 248 H HN 0.773 nan 8.280 nan 0.000 0.515 249 K N 2.069 122.510 120.400 0.070 0.000 2.324 249 K HA 0.616 4.935 4.320 -0.003 0.000 0.253 249 K C -1.357 175.241 176.600 -0.004 0.000 0.932 249 K CA -0.578 55.719 56.287 0.017 0.000 0.799 249 K CB 1.384 33.885 32.500 0.002 0.000 1.154 249 K HN 0.461 nan 8.250 nan 0.000 0.425 250 I N 2.561 123.118 120.570 -0.022 0.000 2.439 250 I HA 0.177 4.346 4.170 -0.003 0.000 0.285 250 I C -0.955 175.151 176.117 -0.017 0.000 1.021 250 I CA -0.914 60.355 61.300 -0.051 0.000 1.091 250 I CB 1.923 39.858 38.000 -0.109 0.000 1.242 250 I HN 0.715 nan 8.210 nan 0.000 0.439 251 D N 6.345 126.746 120.400 0.002 0.000 2.352 251 D HA 0.233 4.871 4.640 -0.003 0.000 0.245 251 D C 0.921 177.281 176.300 0.100 0.000 1.224 251 D CA 0.081 54.117 54.000 0.060 0.000 0.879 251 D CB 1.253 42.093 40.800 0.066 0.000 1.057 251 D HN 0.414 nan 8.370 nan 0.000 0.491 252 L N 3.557 124.865 121.223 0.141 0.000 2.056 252 L HA -0.087 4.252 4.340 -0.003 0.000 0.207 252 L C 2.454 179.490 176.870 0.277 0.000 1.078 252 L CA 0.756 55.731 54.840 0.226 0.000 0.749 252 L CB -0.281 41.889 42.059 0.185 0.000 0.901 252 L HN 0.388 nan 8.230 nan 0.000 0.433 253 K N 0.629 121.171 120.400 0.236 0.000 2.127 253 K HA -0.251 4.068 4.320 -0.003 0.000 0.208 253 K C 1.392 178.079 176.600 0.144 0.000 1.047 253 K CA 1.979 58.381 56.287 0.191 0.000 0.927 253 K CB -0.042 32.548 32.500 0.149 0.000 0.716 253 K HN 0.536 nan 8.250 nan 0.000 0.450 254 N N -2.576 116.221 118.700 0.162 0.000 2.082 254 N HA -0.109 4.629 4.740 -0.003 0.000 0.228 254 N C -0.954 174.691 175.510 0.225 0.000 1.341 254 N CA -0.232 52.899 53.050 0.135 0.000 0.873 254 N CB 0.394 38.932 38.487 0.086 0.000 1.137 254 N HN 0.052 nan 8.380 nan 0.000 0.505 255 Y N 1.582 121.893 120.300 0.017 0.000 2.953 255 Y HA -0.179 4.369 4.550 -0.003 0.000 0.113 255 Y C -0.739 175.157 175.900 -0.007 0.000 1.985 255 Y CA 0.344 58.445 58.100 0.002 0.000 0.995 255 Y CB -1.734 36.724 38.460 -0.003 0.000 1.624 255 Y HN 0.443 nan 8.280 nan 0.000 0.335 256 S N 1.206 116.920 115.700 0.023 0.000 2.563 256 S HA 0.823 5.292 4.470 -0.003 0.000 0.279 256 S C -0.761 173.817 174.600 -0.036 0.000 1.155 256 S CA -1.022 57.176 58.200 -0.004 0.000 0.928 256 S CB 1.284 64.499 63.200 0.025 0.000 1.107 256 S HN 0.382 nan 8.310 nan 0.000 0.462 257 I N 2.630 123.168 120.570 -0.053 0.000 2.385 257 I HA 0.669 4.837 4.170 -0.003 0.000 0.294 257 I C -0.025 176.080 176.117 -0.020 0.000 0.988 257 I CA -0.448 60.819 61.300 -0.054 0.000 1.265 257 I CB 1.938 39.881 38.000 -0.095 0.000 1.388 257 I HN 0.809 nan 8.210 nan 0.000 0.480 258 S N 3.266 118.968 115.700 0.003 0.000 2.619 258 S HA 0.798 5.266 4.470 -0.003 0.000 0.280 258 S C -0.704 173.928 174.600 0.053 0.000 1.150 258 S CA -0.830 57.380 58.200 0.017 0.000 0.978 258 S CB 1.549 64.744 63.200 -0.009 0.000 1.041 258 S HN 0.659 nan 8.310 nan 0.000 0.485 259 S N 2.102 117.854 115.700 0.087 0.000 2.541 259 S HA 0.805 5.274 4.470 -0.003 0.000 0.280 259 S C -1.248 173.404 174.600 0.087 0.000 1.112 259 S CA -0.861 57.410 58.200 0.119 0.000 0.925 259 S CB 1.575 65.010 63.200 0.392 0.000 1.067 259 S HN 0.838 nan 8.310 nan 0.000 0.479 260 L N 1.627 122.864 121.223 0.023 0.000 2.365 260 L HA 0.622 4.961 4.340 -0.003 0.000 0.273 260 L C -0.280 176.536 176.870 -0.091 0.000 1.000 260 L CA -0.495 54.339 54.840 -0.011 0.000 0.819 260 L CB 1.576 43.616 42.059 -0.033 0.000 1.284 260 L HN 0.811 nan 8.230 nan 0.000 0.418 261 K N 1.767 122.050 120.400 -0.195 0.000 2.234 261 K HA 0.257 4.576 4.320 -0.003 0.000 0.251 261 K C 0.078 176.536 176.600 -0.236 0.000 1.011 261 K CA 0.651 56.674 56.287 -0.439 0.000 0.889 261 K CB 0.438 32.689 32.500 -0.414 0.000 1.011 261 K HN 0.774 nan 8.250 nan 0.000 0.505 262 T N -0.645 113.780 114.554 -0.215 0.000 3.009 262 T HA 0.158 4.506 4.350 -0.003 0.000 0.267 262 T C 1.105 175.843 174.700 0.064 0.000 0.942 262 T CA 0.190 62.298 62.100 0.014 0.000 0.883 262 T CB 0.708 69.596 68.868 0.032 0.000 1.192 262 T HN 0.891 nan 8.240 nan 0.000 0.524 263 G N 1.809 110.581 108.800 -0.047 0.000 2.855 263 G HA2 -0.397 3.561 3.960 -0.003 0.000 0.231 263 G HA3 -0.397 3.561 3.960 -0.003 0.000 0.231 263 G C 1.475 176.391 174.900 0.027 0.000 1.242 263 G CA 1.447 46.535 45.100 -0.020 0.000 0.789 263 G HN 0.598 nan 8.290 nan 0.000 0.517 264 S N 0.044 115.815 115.700 0.119 0.000 2.387 264 S HA -0.080 4.388 4.470 -0.003 0.000 0.230 264 S C 2.022 176.689 174.600 0.112 0.000 1.035 264 S CA 1.872 60.162 58.200 0.149 0.000 1.014 264 S CB -0.246 63.140 63.200 0.311 0.000 0.836 264 S HN 2.022 nan 8.310 nan 0.000 0.466 265 L N 0.323 121.596 121.223 0.083 0.000 5.075 265 L HA -0.234 4.105 4.340 -0.003 0.000 0.446 265 L C 0.131 177.023 176.870 0.036 0.000 1.069 265 L CA 2.129 56.983 54.840 0.023 0.000 0.993 265 L CB -2.005 40.054 42.059 0.001 0.000 1.846 265 L HN 0.680 nan 8.230 nan 0.000 0.798 266 E N 1.731 121.986 120.200 0.091 0.000 2.081 266 E HA 0.231 4.580 4.350 -0.003 0.000 0.281 266 E C 0.511 177.206 176.600 0.159 0.000 0.986 266 E CA -0.267 56.178 56.400 0.076 0.000 0.796 266 E CB 0.398 30.124 29.700 0.044 0.000 1.085 266 E HN 0.475 nan 8.360 nan 0.000 0.398 267 N N 4.296 123.013 118.700 0.028 0.000 2.098 267 N HA -0.151 4.587 4.740 -0.003 0.000 0.268 267 N C -0.708 174.820 175.510 0.030 0.000 1.238 267 N CA 0.771 53.787 53.050 -0.056 0.000 0.822 267 N CB 0.033 38.471 38.487 -0.081 0.000 1.063 267 N HN 0.408 nan 8.380 nan 0.000 0.471 268 F N -2.483 117.328 119.950 -0.232 0.000 2.725 268 F HA 0.403 4.928 4.527 -0.003 0.000 0.309 268 F C -1.318 174.336 175.800 -0.243 0.000 1.132 268 F CA -1.381 56.418 58.000 -0.335 0.000 0.957 268 F CB 0.368 39.261 39.000 -0.179 0.000 1.286 268 F HN 0.401 nan 8.300 nan 0.000 0.440 269 H N 2.603 121.774 119.070 0.168 0.000 2.551 269 H HA 0.598 5.153 4.556 -0.002 0.000 0.358 269 H C -0.151 175.204 175.328 0.045 0.000 1.151 269 H CA -0.823 55.261 56.048 0.059 0.000 1.374 269 H CB 1.026 30.815 29.762 0.044 0.000 1.473 269 H HN 0.928 nan 8.280 nan 0.000 0.574 270 I N 0.674 121.328 120.570 0.140 0.000 2.359 270 I HA 0.450 4.618 4.170 -0.003 0.000 0.294 270 I C -1.138 175.013 176.117 0.056 0.000 0.987 270 I CA -0.522 60.818 61.300 0.066 0.000 1.225 270 I CB 0.552 38.560 38.000 0.015 0.000 1.366 270 I HN 0.485 nan 8.210 nan 0.000 0.466 271 I N 8.734 129.324 120.570 0.032 0.000 2.390 271 I HA 0.431 4.599 4.170 -0.003 0.000 0.283 271 I C -2.276 173.845 176.117 0.008 0.000 1.016 271 I CA -2.007 59.306 61.300 0.021 0.000 1.151 271 I CB 1.470 39.476 38.000 0.011 0.000 1.293 271 I HN 0.450 nan 8.210 nan 0.000 0.458 272 P HA 0.137 nan 4.420 nan 0.000 0.271 272 P C -0.576 176.723 177.300 -0.002 0.000 1.220 272 P CA -0.103 62.987 63.100 -0.017 0.000 0.768 272 P CB 0.934 32.604 31.700 -0.051 0.000 0.848 273 L N 4.114 125.346 121.223 0.016 0.000 2.449 273 L HA 0.222 4.560 4.340 -0.003 0.000 0.255 273 L C 1.444 178.368 176.870 0.090 0.000 1.167 273 L CA -0.318 54.572 54.840 0.083 0.000 1.090 273 L CB -0.518 41.580 42.059 0.065 0.000 1.385 273 L HN 0.251 nan 8.230 nan 0.000 0.411 274 N N 0.104 118.769 118.700 -0.058 0.000 2.453 274 N HA -0.123 4.616 4.740 -0.003 0.000 0.183 274 N C 0.895 176.212 175.510 -0.321 0.000 1.041 274 N CA 1.016 53.922 53.050 -0.240 0.000 0.900 274 N CB 0.084 38.321 38.487 -0.418 0.000 0.961 274 N HN 0.513 nan 8.380 nan 0.000 0.443 275 H N 0.259 119.283 119.070 -0.076 0.000 2.640 275 H HA 0.214 4.769 4.556 -0.002 0.000 0.312 275 H C 0.615 175.905 175.328 -0.064 0.000 1.110 275 H CA -0.052 55.838 56.048 -0.263 0.000 1.098 275 H CB 0.575 29.834 29.762 -0.837 0.000 1.485 275 H HN 0.140 nan 8.280 nan 0.000 0.526 276 E N 0.541 120.816 120.200 0.125 0.000 2.307 276 E HA -0.016 4.332 4.350 -0.003 0.000 0.195 276 E C 0.610 177.268 176.600 0.096 0.000 0.975 276 E CA -0.111 56.381 56.400 0.153 0.000 0.878 276 E CB 0.468 30.258 29.700 0.150 0.000 0.845 276 E HN 0.164 nan 8.360 nan 0.000 0.488 277 K N 1.086 121.525 120.400 0.066 0.000 3.451 277 K HA -0.204 4.114 4.320 -0.003 0.000 0.273 277 K C -0.156 176.475 176.600 0.052 0.000 0.944 277 K CA 0.778 57.095 56.287 0.050 0.000 0.734 277 K CB -0.702 31.827 32.500 0.048 0.000 1.437 277 K HN -0.024 nan 8.250 nan 0.000 0.454 278 E N -0.917 119.314 120.200 0.050 0.000 2.450 278 E HA -0.019 4.329 4.350 -0.003 0.000 0.097 278 E C -1.038 175.591 176.600 0.048 0.000 0.772 278 E CA 0.501 56.933 56.400 0.054 0.000 1.437 278 E CB -0.215 29.526 29.700 0.069 0.000 1.093 278 E HN 0.234 nan 8.360 nan 0.000 0.449 279 S N 1.334 117.057 115.700 0.037 0.000 3.247 279 S HA -0.164 4.304 4.470 -0.003 0.000 0.341 279 S C 0.101 174.719 174.600 0.030 0.000 0.924 279 S CA 1.501 59.717 58.200 0.026 0.000 1.323 279 S CB -0.958 62.256 63.200 0.023 0.000 0.918 279 S HN 0.256 nan 8.310 nan 0.000 0.523 280 T N 1.975 116.550 114.554 0.036 0.000 2.885 280 T HA 0.816 5.165 4.350 -0.003 0.000 0.285 280 T C 0.343 175.060 174.700 0.028 0.000 1.019 280 T CA -0.794 61.330 62.100 0.041 0.000 1.010 280 T CB 1.669 70.571 68.868 0.057 0.000 1.022 280 T HN 0.560 nan 8.240 nan 0.000 0.466 281 I N -1.055 119.533 120.570 0.029 0.000 3.174 281 I HA 0.843 5.011 4.170 -0.003 0.000 0.313 281 I C -1.809 174.323 176.117 0.025 0.000 1.155 281 I CA -1.604 59.708 61.300 0.019 0.000 0.977 281 I CB 1.830 39.837 38.000 0.012 0.000 1.248 281 I HN 0.405 nan 8.210 nan 0.000 0.453 282 L N 3.589 124.817 121.223 0.008 0.000 2.388 282 L HA 0.537 4.876 4.340 -0.003 0.000 0.267 282 L C -0.828 176.032 176.870 -0.017 0.000 0.995 282 L CA -0.245 54.589 54.840 -0.011 0.000 0.864 282 L CB 1.253 43.291 42.059 -0.035 0.000 1.216 282 L HN 0.541 nan 8.230 nan 0.000 0.430 283 L N 4.804 126.003 121.223 -0.039 0.000 2.380 283 L HA 0.451 4.789 4.340 -0.003 0.000 0.273 283 L C 0.020 176.823 176.870 -0.112 0.000 1.138 283 L CA 0.234 55.068 54.840 -0.009 0.000 0.832 283 L CB 1.001 43.061 42.059 0.002 0.000 1.124 283 L HN 0.585 nan 8.230 nan 0.000 0.454 284 M N 3.087 122.728 119.600 0.069 0.000 2.371 284 M HA 0.341 4.819 4.480 -0.003 0.000 0.287 284 M C -0.884 175.381 176.300 -0.059 0.000 1.149 284 M CA -0.216 55.015 55.300 -0.115 0.000 0.929 284 M CB 2.398 34.949 32.600 -0.082 0.000 1.683 284 M HN 0.750 nan 8.290 nan 0.000 0.470 285 S N 2.707 118.127 115.700 -0.467 0.000 2.810 285 S HA 0.581 5.049 4.470 -0.003 0.000 0.315 285 S C 0.413 174.853 174.600 -0.267 0.000 1.138 285 S CA -0.795 57.142 58.200 -0.438 0.000 0.889 285 S CB 1.395 63.945 63.200 -1.083 0.000 1.236 285 S HN 0.742 nan 8.310 nan 0.000 0.548 286 N N 1.015 119.597 118.700 -0.196 0.000 2.058 286 N HA -0.071 4.668 4.740 -0.003 0.000 0.191 286 N C 1.317 176.700 175.510 -0.211 0.000 1.037 286 N CA 1.360 54.297 53.050 -0.188 0.000 0.848 286 N CB -0.640 37.747 38.487 -0.167 0.000 1.021 286 N HN 0.446 nan 8.380 nan 0.000 0.422 287 K N 0.318 120.589 120.400 -0.215 0.000 1.963 287 K HA -0.014 4.305 4.320 -0.003 0.000 0.216 287 K C 1.496 178.002 176.600 -0.157 0.000 1.045 287 K CA 1.321 57.514 56.287 -0.157 0.000 0.954 287 K CB -0.719 31.703 32.500 -0.130 0.000 0.732 287 K HN 0.490 nan 8.250 nan 0.000 0.442 288 T N -3.978 110.422 114.554 -0.257 0.000 2.573 288 T HA 0.728 5.076 4.350 -0.003 0.000 0.259 288 T C -0.771 173.695 174.700 -0.390 0.000 0.886 288 T CA -0.390 61.580 62.100 -0.216 0.000 1.110 288 T CB 1.388 70.210 68.868 -0.076 0.000 1.421 288 T HN 0.233 nan 8.240 nan 0.000 0.523 289 S N -0.556 114.952 115.700 -0.321 0.000 2.683 289 S HA 0.642 5.110 4.470 -0.003 0.000 0.278 289 S C -1.967 172.443 174.600 -0.317 0.000 1.059 289 S CA -1.159 56.743 58.200 -0.498 0.000 0.847 289 S CB 0.503 63.520 63.200 -0.305 0.000 1.078 289 S HN 1.818 nan 8.310 nan 0.000 0.456 290 Y N -1.759 118.532 120.300 -0.016 0.000 2.774 290 Y HA 0.706 5.254 4.550 -0.003 0.000 0.346 290 Y C -1.157 174.746 175.900 0.006 0.000 1.222 290 Y CA -1.410 56.685 58.100 -0.009 0.000 1.088 290 Y CB 0.208 38.668 38.460 0.001 0.000 1.354 290 Y HN 0.759 nan 8.280 nan 0.000 0.455 291 K N 1.006 121.540 120.400 0.224 0.000 2.185 291 K HA 0.720 5.039 4.320 -0.003 0.000 0.271 291 K C -1.419 175.298 176.600 0.195 0.000 1.013 291 K CA -0.804 55.570 56.287 0.144 0.000 0.943 291 K CB 1.601 34.149 32.500 0.080 0.000 0.998 291 K HN 0.524 nan 8.250 nan 0.000 0.468 292 V N 4.790 124.789 119.914 0.142 0.000 2.482 292 V HA 0.248 4.366 4.120 -0.003 0.000 0.295 292 V C -0.503 175.638 176.094 0.078 0.000 1.026 292 V CA -0.901 61.471 62.300 0.121 0.000 0.856 292 V CB 1.275 33.172 31.823 0.122 0.000 1.001 292 V HN 0.609 nan 8.190 nan 0.000 0.424 293 L N 5.310 126.583 121.223 0.084 0.000 2.380 293 L HA 0.406 4.744 4.340 -0.003 0.000 0.273 293 L C 0.437 177.315 176.870 0.013 0.000 1.138 293 L CA -0.243 54.635 54.840 0.064 0.000 0.832 293 L CB 0.621 42.745 42.059 0.110 0.000 1.124 293 L HN 0.539 nan 8.230 nan 0.000 0.454 294 L N 2.880 124.109 121.223 0.010 0.000 3.001 294 L HA 0.247 4.585 4.340 -0.003 0.000 0.234 294 L C 0.967 177.828 176.870 -0.016 0.000 1.321 294 L CA -0.003 54.831 54.840 -0.009 0.000 1.138 294 L CB -0.324 41.736 42.059 0.002 0.000 1.503 294 L HN 0.715 nan 8.230 nan 0.000 0.487 295 E N 0.508 120.687 120.200 -0.036 0.000 2.816 295 E HA -0.043 4.306 4.350 -0.003 0.000 0.260 295 E C 0.253 176.816 176.600 -0.061 0.000 1.414 295 E CA -0.296 56.083 56.400 -0.035 0.000 1.074 295 E CB 0.891 30.573 29.700 -0.030 0.000 1.123 295 E HN 0.241 nan 8.360 nan 0.000 0.664 296 D N 0.378 120.749 120.400 -0.048 0.000 2.104 296 D HA -0.121 4.518 4.640 -0.003 0.000 0.194 296 D C -0.051 176.198 176.300 -0.084 0.000 0.994 296 D CA 1.269 55.242 54.000 -0.044 0.000 0.830 296 D CB -0.058 40.728 40.800 -0.022 0.000 0.959 296 D HN 0.253 nan 8.370 nan 0.000 0.452 297 E N 0.874 120.986 120.200 -0.147 0.000 2.316 297 E HA 0.164 4.512 4.350 -0.003 0.000 0.275 297 E C 0.317 176.683 176.600 -0.390 0.000 1.029 297 E CA -0.181 56.062 56.400 -0.261 0.000 0.871 297 E CB 0.968 30.462 29.700 -0.344 0.000 1.022 297 E HN 0.245 nan 8.360 nan 0.000 0.418 298 L N 4.051 125.119 121.223 -0.259 0.000 2.380 298 L HA 0.126 4.464 4.340 -0.003 0.000 0.273 298 L C 0.386 177.095 176.870 -0.269 0.000 1.138 298 L CA 0.065 54.782 54.840 -0.205 0.000 0.832 298 L CB 0.208 42.222 42.059 -0.075 0.000 1.124 298 L HN 0.304 nan 8.230 nan 0.000 0.454 299 H N 2.127 121.200 119.070 0.004 0.000 2.547 299 H HA 0.332 4.886 4.556 -0.003 0.000 0.342 299 H C -0.780 174.543 175.328 -0.010 0.000 1.048 299 H CA -0.651 55.392 56.048 -0.008 0.000 1.204 299 H CB 2.147 31.908 29.762 -0.002 0.000 1.493 299 H HN 0.176 nan 8.280 nan 0.000 0.511 300 V N 3.763 123.733 119.914 0.093 0.000 2.353 300 V HA 0.164 4.282 4.120 -0.003 0.000 0.264 300 V C 0.870 176.961 176.094 -0.005 0.000 1.049 300 V CA -0.188 62.108 62.300 -0.007 0.000 0.896 300 V CB 1.103 32.801 31.823 -0.208 0.000 1.025 300 V HN 0.717 nan 8.190 nan 0.000 0.475 301 T N 3.654 118.230 114.554 0.037 0.000 2.925 301 T HA 0.681 5.029 4.350 -0.003 0.000 0.285 301 T C 0.898 175.629 174.700 0.052 0.000 1.021 301 T CA 0.342 62.454 62.100 0.020 0.000 1.042 301 T CB 1.907 70.787 68.868 0.020 0.000 1.037 301 T HN 0.686 nan 8.240 nan 0.000 0.481 302 A N 2.458 125.298 122.820 0.034 0.000 1.864 302 A HA 0.183 4.502 4.320 -0.003 0.000 0.213 302 A C 1.790 179.400 177.584 0.043 0.000 1.266 302 A CA 1.511 53.585 52.037 0.062 0.000 0.612 302 A CB -1.051 17.964 19.000 0.026 0.000 0.940 302 A HN 1.013 nan 8.150 nan 0.000 0.463 303 D N -0.535 119.866 120.400 0.001 0.000 2.608 303 D HA -0.443 4.195 4.640 -0.003 0.000 0.573 303 D C 1.075 177.337 176.300 -0.063 0.000 0.844 303 D CA 2.780 56.758 54.000 -0.037 0.000 1.621 303 D CB -0.556 40.217 40.800 -0.045 0.000 0.264 303 D HN 0.595 nan 8.370 nan 0.000 0.455 304 N N -0.312 118.353 118.700 -0.059 0.000 2.924 304 N HA -0.301 4.437 4.740 -0.003 0.000 0.210 304 N C 1.539 176.954 175.510 -0.158 0.000 0.902 304 N CA 2.230 55.227 53.050 -0.089 0.000 1.061 304 N CB -1.602 36.837 38.487 -0.080 0.000 0.985 304 N HN 0.879 nan 8.380 nan 0.000 0.600 305 I N -2.872 117.573 120.570 -0.210 0.000 3.386 305 I HA -0.411 3.757 4.170 -0.003 0.000 0.219 305 I C 1.037 176.855 176.117 -0.498 0.000 0.481 305 I CA 2.155 63.256 61.300 -0.331 0.000 1.328 305 I CB -2.086 35.763 38.000 -0.251 0.000 1.067 305 I HN 0.295 nan 8.210 nan 0.000 0.330 306 I N 0.912 121.292 120.570 -0.317 0.000 2.900 306 I HA 0.161 4.329 4.170 -0.003 0.000 0.251 306 I C 2.869 178.869 176.117 -0.196 0.000 1.102 306 I CA 1.054 62.223 61.300 -0.218 0.000 1.457 306 I CB -0.375 37.564 38.000 -0.102 0.000 1.285 306 I HN 0.256 nan 8.210 nan 0.000 0.459 307 A N 2.129 124.854 122.820 -0.159 0.000 1.948 307 A HA -0.127 4.192 4.320 -0.003 0.000 0.220 307 A C -0.002 177.530 177.584 -0.086 0.000 1.177 307 A CA 1.830 53.805 52.037 -0.103 0.000 0.636 307 A CB -2.056 16.894 19.000 -0.083 0.000 0.815 307 A HN 0.266 nan 8.150 nan 0.000 0.449 308 P HA -0.243 nan 4.420 nan 0.000 0.216 308 P C 1.204 178.514 177.300 0.016 0.000 1.167 308 P CA 1.815 64.849 63.100 -0.111 0.000 0.914 308 P CB -0.443 31.115 31.700 -0.237 0.000 0.793 309 Y N -0.821 119.468 120.300 -0.018 0.000 2.145 309 Y HA -0.135 4.413 4.550 -0.003 0.000 0.286 309 Y C 2.881 178.761 175.900 -0.033 0.000 1.145 309 Y CA 0.072 58.161 58.100 -0.018 0.000 1.148 309 Y CB -0.966 37.478 38.460 -0.026 0.000 0.981 309 Y HN -0.173 nan 8.280 nan 0.000 0.507 310 L N 0.084 121.363 121.223 0.093 0.000 2.017 310 L HA -0.232 4.107 4.340 -0.003 0.000 0.208 310 L C 2.670 179.570 176.870 0.050 0.000 1.073 310 L CA 1.442 56.265 54.840 -0.028 0.000 0.745 310 L CB -0.331 41.659 42.059 -0.115 0.000 0.894 310 L HN 0.294 nan 8.230 nan 0.000 0.432 311 E N 0.321 120.572 120.200 0.084 0.000 2.216 311 E HA -0.241 4.108 4.350 -0.003 0.000 0.192 311 E C 1.994 178.652 176.600 0.096 0.000 0.988 311 E CA 0.863 57.340 56.400 0.128 0.000 0.834 311 E CB 0.285 30.027 29.700 0.071 0.000 0.772 311 E HN 0.338 nan 8.360 nan 0.000 0.479 312 K N 1.630 122.086 120.400 0.093 0.000 1.991 312 K HA -0.206 4.112 4.320 -0.003 0.000 0.212 312 K C 2.118 178.794 176.600 0.128 0.000 1.049 312 K CA 2.041 58.386 56.287 0.097 0.000 0.932 312 K CB -0.258 32.309 32.500 0.112 0.000 0.717 312 K HN -0.144 nan 8.250 nan 0.000 0.441 313 K N -0.551 119.934 120.400 0.142 0.000 2.032 313 K HA -0.131 4.187 4.320 -0.003 0.000 0.209 313 K C 1.953 178.731 176.600 0.296 0.000 1.048 313 K CA 1.669 58.065 56.287 0.182 0.000 0.927 313 K CB -0.532 32.041 32.500 0.122 0.000 0.712 313 K HN 0.278 nan 8.250 nan 0.000 0.441 314 F N 1.501 121.499 119.950 0.080 0.000 2.269 314 F HA -0.068 4.457 4.527 -0.003 0.000 0.301 314 F C 1.834 177.781 175.800 0.245 0.000 1.082 314 F CA 1.390 59.462 58.000 0.121 0.000 1.360 314 F CB -0.262 38.740 39.000 0.003 0.000 1.041 314 F HN -0.023 nan 8.300 nan 0.000 0.512 315 K N 0.461 120.926 120.400 0.108 0.000 2.116 315 K HA -0.124 4.195 4.320 -0.003 0.000 0.203 315 K C 2.263 178.936 176.600 0.121 0.000 1.052 315 K CA 1.047 57.339 56.287 0.008 0.000 0.952 315 K CB -0.170 32.304 32.500 -0.043 0.000 0.729 315 K HN 0.140 nan 8.250 nan 0.000 0.446 316 K N -0.636 119.872 120.400 0.180 0.000 2.097 316 K HA -0.180 4.138 4.320 -0.003 0.000 0.206 316 K C 1.532 178.281 176.600 0.248 0.000 1.049 316 K CA 1.532 57.925 56.287 0.176 0.000 0.933 316 K CB -0.240 32.363 32.500 0.173 0.000 0.717 316 K HN 0.322 nan 8.250 nan 0.000 0.442 317 W N 0.869 122.279 121.300 0.184 0.000 2.721 317 W HA -0.057 4.601 4.660 -0.003 0.000 0.245 317 W C 1.593 178.284 176.519 0.287 0.000 1.276 317 W CA 0.867 58.359 57.345 0.246 0.000 1.342 317 W CB 0.042 29.711 29.460 0.349 0.000 1.135 317 W HN -0.054 nan 8.180 nan 0.000 0.654 318 S N -0.051 115.874 115.700 0.375 0.000 2.727 318 S HA -0.028 4.440 4.470 -0.003 0.000 0.226 318 S C 0.242 174.830 174.600 -0.019 0.000 0.963 318 S CA 0.882 59.192 58.200 0.184 0.000 0.950 318 S CB -0.766 62.396 63.200 -0.063 0.000 0.779 318 S HN 0.105 nan 8.310 nan 0.000 0.532 319 T N 0.984 115.515 114.554 -0.038 0.000 3.060 319 T HA 0.616 4.964 4.350 -0.003 0.000 0.367 319 T C 0.007 174.589 174.700 -0.197 0.000 1.229 319 T CA -0.508 61.538 62.100 -0.091 0.000 1.104 319 T CB 0.500 69.337 68.868 -0.052 0.000 1.083 319 T HN 0.357 nan 8.240 nan 0.000 0.524 320 I N 1.830 122.256 120.570 -0.241 0.000 1.964 320 I HA 0.066 4.235 4.170 -0.003 0.000 0.291 320 I C -1.102 174.812 176.117 -0.338 0.000 0.980 320 I CA 0.212 61.266 61.300 -0.410 0.000 0.468 320 I CB -0.538 37.028 38.000 -0.724 0.000 3.680 320 I HN 0.800 nan 8.210 nan 0.000 0.844 321 W N 2.884 124.008 121.300 -0.293 0.000 0.420 321 W HA 0.120 4.778 4.660 -0.003 0.000 0.129 321 W C -0.302 176.250 176.519 0.055 0.000 0.584 321 W CA 0.318 57.617 57.345 -0.077 0.000 0.184 321 W CB -1.110 28.330 29.460 -0.032 0.000 0.658 321 W HN 0.437 nan 8.180 nan 0.000 0.313 322 N N 3.041 121.729 118.700 -0.020 0.000 1.830 322 N HA -0.230 4.508 4.740 -0.003 0.000 0.306 322 N C 0.266 175.654 175.510 -0.202 0.000 1.266 322 N CA 1.991 54.979 53.050 -0.103 0.000 0.920 322 N CB -0.244 38.222 38.487 -0.034 0.000 1.234 322 N HN 0.506 nan 8.380 nan 0.000 0.498 323 E N 0.870 120.844 120.200 -0.377 0.000 2.600 323 E HA -0.273 4.075 4.350 -0.003 0.000 0.380 323 E C -0.858 175.625 176.600 -0.195 0.000 0.545 323 E CA 1.189 57.349 56.400 -0.401 0.000 1.326 323 E CB -0.501 29.072 29.700 -0.211 0.000 0.396 323 E HN 0.568 nan 8.360 nan 0.000 0.367 324 F N 1.350 121.000 119.950 -0.501 0.000 2.184 324 F HA -0.178 4.347 4.527 -0.003 0.000 0.318 324 F C 1.000 176.743 175.800 -0.095 0.000 1.031 324 F CA 0.403 58.262 58.000 -0.236 0.000 0.911 324 F CB -0.475 38.454 39.000 -0.118 0.000 4.132 324 F HN 0.608 nan 8.300 nan 0.000 0.139 325 N N 1.199 120.182 118.700 0.473 0.000 2.362 325 N HA 0.040 4.778 4.740 -0.003 0.000 0.211 325 N C 0.636 176.443 175.510 0.496 0.000 1.170 325 N CA 0.116 53.519 53.050 0.589 0.000 0.828 325 N CB -0.151 38.571 38.487 0.392 0.000 1.034 325 N HN 0.353 nan 8.380 nan 0.000 0.475 326 N N 0.124 119.078 118.700 0.423 0.000 2.503 326 N HA -0.164 4.575 4.740 -0.003 0.000 0.189 326 N C -0.386 175.074 175.510 -0.084 0.000 1.048 326 N CA 1.337 54.468 53.050 0.135 0.000 0.905 326 N CB 0.060 38.605 38.487 0.096 0.000 0.951 326 N HN 0.382 nan 8.380 nan 0.000 0.446 327 Y N -0.760 119.846 120.300 0.510 0.000 2.829 327 Y HA 0.395 4.943 4.550 -0.003 0.000 0.322 327 Y C -0.494 175.398 175.900 -0.013 0.000 1.357 327 Y CA -1.151 57.046 58.100 0.161 0.000 1.081 327 Y CB 1.055 39.521 38.460 0.010 0.000 1.339 327 Y HN -0.317 nan 8.280 nan 0.000 0.469 328 E N 1.227 121.426 120.200 -0.002 0.000 2.518 328 E HA 0.325 4.674 4.350 -0.003 0.000 0.240 328 E C -1.276 175.197 176.600 -0.212 0.000 0.996 328 E CA -0.553 55.795 56.400 -0.086 0.000 0.768 328 E CB 0.633 30.344 29.700 0.018 0.000 1.329 328 E HN 0.556 nan 8.360 nan 0.000 0.408 329 T N 0.366 114.664 114.554 -0.426 0.000 2.902 329 T HA 0.756 5.104 4.350 -0.003 0.000 0.283 329 T C -0.106 174.523 174.700 -0.118 0.000 1.009 329 T CA -0.683 61.227 62.100 -0.317 0.000 1.051 329 T CB 1.775 70.375 68.868 -0.447 0.000 0.999 329 T HN 0.213 nan 8.240 nan 0.000 0.474 330 T N 2.059 116.484 114.554 -0.215 0.000 2.956 330 T HA 0.500 4.849 4.350 -0.003 0.000 0.312 330 T C -1.341 173.049 174.700 -0.517 0.000 1.151 330 T CA -0.860 61.076 62.100 -0.273 0.000 1.024 330 T CB 1.358 70.120 68.868 -0.176 0.000 1.140 330 T HN 0.864 nan 8.240 nan 0.000 0.473 331 L N 5.528 126.332 121.223 -0.698 0.000 2.290 331 L HA 0.757 5.096 4.340 -0.003 0.000 0.284 331 L C -0.915 175.747 176.870 -0.347 0.000 1.078 331 L CA -0.161 54.281 54.840 -0.663 0.000 0.815 331 L CB 0.788 42.371 42.059 -0.793 0.000 1.162 331 L HN 0.470 nan 8.230 nan 0.000 0.435 332 V N 7.058 126.833 119.914 -0.232 0.000 2.394 332 V HA 0.374 4.492 4.120 -0.003 0.000 0.282 332 V C 0.268 176.238 176.094 -0.207 0.000 1.031 332 V CA -0.385 61.800 62.300 -0.192 0.000 0.881 332 V CB 1.457 33.207 31.823 -0.123 0.000 0.982 332 V HN 0.629 nan 8.190 nan 0.000 0.451 333 I N 4.998 125.434 120.570 -0.223 0.000 2.315 333 I HA 0.328 4.497 4.170 -0.003 0.000 0.291 333 I C 0.936 176.833 176.117 -0.368 0.000 1.006 333 I CA -0.302 60.870 61.300 -0.213 0.000 1.265 333 I CB 0.816 38.733 38.000 -0.139 0.000 1.387 333 I HN 0.683 nan 8.210 nan 0.000 0.475 334 H N 4.729 123.602 119.070 -0.329 0.000 2.622 334 H HA 0.372 4.926 4.556 -0.003 0.000 0.269 334 H C 0.702 175.666 175.328 -0.606 0.000 0.977 334 H CA 0.170 55.823 56.048 -0.657 0.000 1.179 334 H CB 1.198 30.134 29.762 -1.377 0.000 1.458 334 H HN 0.732 nan 8.280 nan 0.000 0.531 335 G N 0.455 109.067 108.800 -0.313 0.000 2.442 335 G HA2 0.444 4.402 3.960 -0.003 0.000 0.296 335 G HA3 0.444 4.402 3.960 -0.003 0.000 0.296 335 G C -1.765 172.997 174.900 -0.230 0.000 1.564 335 G CA -0.738 44.208 45.100 -0.256 0.000 0.828 335 G HN 0.038 nan 8.290 nan 0.000 0.571 336 I N 0.465 120.905 120.570 -0.216 0.000 2.686 336 I HA 0.771 4.939 4.170 -0.003 0.000 0.295 336 I C -0.144 175.940 176.117 -0.055 0.000 1.114 336 I CA -0.862 60.343 61.300 -0.158 0.000 1.038 336 I CB 2.601 40.463 38.000 -0.230 0.000 1.238 336 I HN 0.593 nan 8.210 nan 0.000 0.420 337 S N 5.390 121.109 115.700 0.032 0.000 2.543 337 S HA 0.639 5.108 4.470 -0.003 0.000 0.273 337 S C -1.090 173.675 174.600 0.274 0.000 1.152 337 S CA -0.645 57.643 58.200 0.147 0.000 0.910 337 S CB 0.938 64.253 63.200 0.192 0.000 1.105 337 S HN 0.524 nan 8.310 nan 0.000 0.465 338 L N 3.130 124.502 121.223 0.249 0.000 2.452 338 L HA 0.349 4.688 4.340 -0.003 0.000 0.267 338 L C 1.017 178.080 176.870 0.322 0.000 1.188 338 L CA -0.456 54.546 54.840 0.270 0.000 0.821 338 L CB 0.787 42.936 42.059 0.149 0.000 1.102 338 L HN 0.689 nan 8.230 nan 0.000 0.470 339 S N 2.346 118.101 115.700 0.092 0.000 2.559 339 S HA -0.026 4.442 4.470 -0.003 0.000 0.282 339 S C -1.502 172.965 174.600 -0.222 0.000 1.336 339 S CA -0.856 57.033 58.200 -0.517 0.000 1.037 339 S CB 0.529 63.481 63.200 -0.413 0.000 0.853 339 S HN 0.495 nan 8.310 nan 0.000 0.523 340 P HA -0.148 nan 4.420 nan 0.000 0.216 340 P C 0.864 178.155 177.300 -0.015 0.000 1.153 340 P CA 1.259 64.296 63.100 -0.106 0.000 0.858 340 P CB -0.079 31.538 31.700 -0.139 0.000 0.789 341 D N -1.908 118.504 120.400 0.020 0.000 2.363 341 D HA 0.058 4.696 4.640 -0.003 0.000 0.220 341 D C 1.378 177.809 176.300 0.218 0.000 0.994 341 D CA 0.802 54.928 54.000 0.210 0.000 0.890 341 D CB -1.194 39.841 40.800 0.391 0.000 0.906 341 D HN 0.235 nan 8.370 nan 0.000 0.530 342 G N -0.336 108.529 108.800 0.108 0.000 2.153 342 G HA2 -0.376 3.582 3.960 -0.003 0.000 0.252 342 G HA3 -0.376 3.582 3.960 -0.003 0.000 0.252 342 G C 0.447 175.460 174.900 0.189 0.000 0.994 342 G CA 0.569 45.718 45.100 0.081 0.000 0.698 342 G HN 0.453 nan 8.290 nan 0.000 0.521 343 Y N 0.899 121.399 120.300 0.334 0.000 2.497 343 Y HA 0.364 4.913 4.550 -0.001 0.000 0.265 343 Y C 1.737 177.952 175.900 0.524 0.000 1.111 343 Y CA 0.959 59.345 58.100 0.475 0.000 1.288 343 Y CB 0.710 39.286 38.460 0.194 0.000 1.082 343 Y HN 0.362 nan 8.280 nan 0.000 0.536 344 S N -0.229 115.748 115.700 0.462 0.000 2.677 344 S HA 0.589 5.057 4.470 -0.003 0.000 0.304 344 S C -1.185 173.656 174.600 0.401 0.000 1.108 344 S CA -0.800 57.659 58.200 0.432 0.000 0.944 344 S CB 2.546 66.019 63.200 0.455 0.000 1.127 344 S HN 0.080 nan 8.310 nan 0.000 0.511 345 I N 0.587 121.402 120.570 0.408 0.000 2.647 345 I HA 0.697 4.865 4.170 -0.003 0.000 0.295 345 I C -1.148 175.169 176.117 0.333 0.000 1.078 345 I CA -0.896 60.614 61.300 0.350 0.000 1.048 345 I CB 1.631 39.735 38.000 0.173 0.000 1.239 345 I HN 0.833 nan 8.210 nan 0.000 0.421 346 A N 8.178 131.136 122.820 0.230 0.000 2.303 346 A HA 0.786 5.104 4.320 -0.003 0.000 0.320 346 A C -1.007 176.466 177.584 -0.185 0.000 1.192 346 A CA -0.465 51.472 52.037 -0.166 0.000 0.821 346 A CB 0.731 19.499 19.000 -0.387 0.000 1.188 346 A HN 0.627 nan 8.150 nan 0.000 0.492 347 I N 3.184 123.602 120.570 -0.253 0.000 2.447 347 I HA 0.264 4.432 4.170 -0.003 0.000 0.287 347 I C -0.708 175.345 176.117 -0.107 0.000 1.023 347 I CA -0.855 60.357 61.300 -0.147 0.000 1.083 347 I CB 2.083 40.025 38.000 -0.096 0.000 1.245 347 I HN 0.324 nan 8.210 nan 0.000 0.434 348 V N 7.603 127.437 119.914 -0.133 0.000 2.461 348 V HA 0.302 4.420 4.120 -0.003 0.000 0.275 348 V C -0.531 175.555 176.094 -0.014 0.000 1.047 348 V CA -0.225 62.004 62.300 -0.118 0.000 0.955 348 V CB 0.384 32.091 31.823 -0.194 0.000 0.988 348 V HN 0.658 nan 8.190 nan 0.000 0.471 349 Y N 1.988 122.247 120.300 -0.069 0.000 2.644 349 Y HA 0.904 5.452 4.550 -0.003 0.000 0.338 349 Y C -1.153 174.822 175.900 0.125 0.000 1.119 349 Y CA -1.386 56.688 58.100 -0.043 0.000 1.060 349 Y CB 2.071 40.456 38.460 -0.126 0.000 1.294 349 Y HN 0.494 nan 8.280 nan 0.000 0.472 350 D N 1.000 121.488 120.400 0.148 0.000 2.661 350 D HA 0.550 5.188 4.640 -0.003 0.000 0.228 350 D C -1.595 174.689 176.300 -0.026 0.000 1.183 350 D CA -0.505 53.577 54.000 0.137 0.000 0.844 350 D CB 2.344 43.433 40.800 0.482 0.000 1.555 350 D HN 0.750 nan 8.370 nan 0.000 0.453 351 M N 2.187 121.669 119.600 -0.196 0.000 2.204 351 M HA 0.410 4.888 4.480 -0.003 0.000 0.293 351 M C -0.773 175.218 176.300 -0.515 0.000 0.994 351 M CA -0.471 54.461 55.300 -0.613 0.000 0.925 351 M CB 2.246 34.132 32.600 -1.190 0.000 1.577 351 M HN 0.306 nan 8.290 nan 0.000 0.439 352 E N 1.039 121.012 120.200 -0.379 0.000 2.431 352 E HA 0.668 5.016 4.350 -0.003 0.000 0.240 352 E C -0.776 175.832 176.600 0.012 0.000 0.867 352 E CA -1.005 55.382 56.400 -0.022 0.000 0.888 352 E CB 2.204 31.953 29.700 0.081 0.000 1.739 352 E HN 0.485 nan 8.360 nan 0.000 0.413 353 R N -0.290 120.265 120.500 0.092 0.000 3.474 353 R HA 0.430 4.769 4.340 -0.003 0.000 0.224 353 R C 1.005 177.334 176.300 0.050 0.000 1.554 353 R CA -0.139 55.993 56.100 0.053 0.000 0.952 353 R CB 0.317 30.654 30.300 0.061 0.000 1.691 353 R HN 0.337 nan 8.270 nan 0.000 0.512 354 V N 0.041 120.020 119.914 0.109 0.000 2.204 354 V HA -0.165 3.954 4.120 -0.003 0.000 0.151 354 V C 1.396 177.559 176.094 0.115 0.000 0.788 354 V CA 1.692 64.072 62.300 0.133 0.000 1.149 354 V CB -1.017 30.946 31.823 0.234 0.000 0.711 354 V HN 0.855 nan 8.190 nan 0.000 0.468 355 A N -0.254 122.655 122.820 0.149 0.000 2.275 355 A HA 0.506 4.825 4.320 -0.003 0.000 0.212 355 A C 0.718 178.518 177.584 0.360 0.000 1.201 355 A CA 0.188 52.315 52.037 0.148 0.000 0.843 355 A CB -0.935 18.134 19.000 0.115 0.000 0.873 355 A HN 1.620 nan 8.150 nan 0.000 0.492 356 F N -1.844 118.122 119.950 0.027 0.000 2.071 356 F HA -0.291 4.235 4.527 -0.003 0.000 0.295 356 F C -0.363 175.431 175.800 -0.010 0.000 0.388 356 F CA 0.814 58.831 58.000 0.029 0.000 0.855 356 F CB -0.473 38.557 39.000 0.051 0.000 3.770 356 F HN 0.061 nan 8.300 nan 0.000 0.309 357 K N 3.679 123.739 120.400 -0.565 0.000 3.350 357 K HA 0.202 4.521 4.320 -0.003 0.000 0.181 357 K C 0.464 176.705 176.600 -0.599 0.000 1.064 357 K CA -0.141 55.777 56.287 -0.615 0.000 0.839 357 K CB -0.185 32.200 32.500 -0.193 0.000 0.819 357 K HN 0.716 nan 8.250 nan 0.000 0.523 358 Y N -1.652 117.656 120.300 -1.654 0.000 2.657 358 Y HA -0.495 4.054 4.550 -0.003 0.000 0.497 358 Y C 0.122 175.814 175.900 -0.347 0.000 0.810 358 Y CA 1.755 59.298 58.100 -0.930 0.000 3.462 358 Y CB -1.742 36.475 38.460 -0.404 0.000 0.723 358 Y HN 0.401 nan 8.280 nan 0.000 0.563 359 K N 0.645 121.044 120.400 -0.001 0.000 6.402 359 K HA -0.113 4.205 4.320 -0.003 0.000 0.650 359 K C -0.407 176.127 176.600 -0.111 0.000 1.670 359 K CA 1.119 57.363 56.287 -0.072 0.000 1.619 359 K CB -1.411 31.056 32.500 -0.054 0.000 1.825 359 K HN 0.636 nan 8.250 nan 0.000 0.338 360 I N 3.263 123.733 120.570 -0.167 0.000 2.948 360 I HA -0.182 3.986 4.170 -0.003 0.000 0.303 360 I C 2.136 178.177 176.117 -0.127 0.000 1.224 360 I CA 0.619 61.815 61.300 -0.173 0.000 1.442 360 I CB -0.027 37.867 38.000 -0.176 0.000 1.328 360 I HN 0.871 nan 8.210 nan 0.000 0.578 361 A N 4.605 127.349 122.820 -0.128 0.000 2.268 361 A HA -0.365 3.954 4.320 -0.003 0.000 0.292 361 A C 1.445 178.963 177.584 -0.110 0.000 4.069 361 A CA 2.511 54.473 52.037 -0.124 0.000 1.021 361 A CB -1.491 17.425 19.000 -0.139 0.000 0.480 361 A HN 0.740 nan 8.150 nan 0.000 0.425 362 S N 0.986 116.624 115.700 -0.103 0.000 2.423 362 S HA 0.451 4.919 4.470 -0.003 0.000 0.302 362 S C -0.366 174.177 174.600 -0.095 0.000 1.143 362 S CA 0.955 59.099 58.200 -0.094 0.000 1.080 362 S CB -0.214 62.940 63.200 -0.076 0.000 1.081 362 S HN 1.148 nan 8.310 nan 0.000 0.522 363 E N 3.569 123.703 120.200 -0.110 0.000 6.778 363 E HA 0.060 4.409 4.350 -0.003 0.000 0.254 363 E C -1.199 175.320 176.600 -0.135 0.000 0.954 363 E CA 0.043 56.377 56.400 -0.109 0.000 1.438 363 E CB -1.059 28.587 29.700 -0.090 0.000 0.922 363 E HN 0.579 nan 8.360 nan 0.000 0.430 364 Q N 2.185 121.876 119.800 -0.181 0.000 3.675 364 Q HA 0.315 4.654 4.340 -0.003 0.000 0.113 364 Q C -1.950 173.752 176.000 -0.496 0.000 0.945 364 Q CA 0.626 56.254 55.803 -0.292 0.000 1.318 364 Q CB -0.945 27.643 28.738 -0.249 0.000 1.040 364 Q HN 1.080 nan 8.270 nan 0.000 0.596 365 S N 2.675 118.035 115.700 -0.566 0.000 2.677 365 S HA 0.999 5.467 4.470 -0.003 0.000 0.304 365 S C -0.559 173.489 174.600 -0.919 0.000 1.108 365 S CA -0.600 57.216 58.200 -0.640 0.000 0.944 365 S CB 1.420 64.450 63.200 -0.283 0.000 1.127 365 S HN 0.483 nan 8.310 nan 0.000 0.511 366 F N -0.149 119.753 119.950 -0.080 0.000 2.691 366 F HA 0.588 5.114 4.527 -0.003 0.000 0.334 366 F C 0.266 175.936 175.800 -0.217 0.000 1.107 366 F CA -1.143 56.779 58.000 -0.130 0.000 0.991 366 F CB 1.765 40.734 39.000 -0.052 0.000 1.400 366 F HN 0.495 nan 8.300 nan 0.000 0.503 367 N N 1.247 119.835 118.700 -0.187 0.000 2.249 367 N HA 0.515 5.254 4.740 -0.003 0.000 0.296 367 N C -1.605 173.718 175.510 -0.312 0.000 1.051 367 N CA -0.395 52.456 53.050 -0.332 0.000 0.815 367 N CB 2.733 40.877 38.487 -0.572 0.000 1.487 367 N HN 0.388 nan 8.380 nan 0.000 0.475 368 I N 1.466 121.926 120.570 -0.183 0.000 2.339 368 I HA 0.359 4.528 4.170 -0.003 0.000 0.290 368 I C 0.308 176.207 176.117 -0.365 0.000 0.994 368 I CA -0.444 60.669 61.300 -0.312 0.000 1.191 368 I CB 1.562 39.276 38.000 -0.477 0.000 1.343 368 I HN 0.325 nan 8.210 nan 0.000 0.458 369 M N 6.714 126.149 119.600 -0.276 0.000 2.209 369 M HA 0.493 4.971 4.480 -0.003 0.000 0.355 369 M C -1.795 174.215 176.300 -0.484 0.000 1.171 369 M CA -0.229 54.967 55.300 -0.173 0.000 1.069 369 M CB 1.044 33.659 32.600 0.025 0.000 1.622 369 M HN 0.403 nan 8.290 nan 0.000 0.459 370 F N 3.799 123.793 119.950 0.073 0.000 2.449 370 F HA 0.716 5.242 4.527 -0.002 0.000 0.342 370 F C -0.006 175.854 175.800 0.100 0.000 1.127 370 F CA -0.594 57.474 58.000 0.113 0.000 0.975 370 F CB 1.774 40.870 39.000 0.159 0.000 1.146 370 F HN 0.649 nan 8.300 nan 0.000 0.444 371 A N 4.624 127.616 122.820 0.288 0.000 2.449 371 A HA 0.857 5.175 4.320 -0.003 0.000 0.302 371 A C -3.011 174.693 177.584 0.201 0.000 1.048 371 A CA -1.925 50.234 52.037 0.203 0.000 0.708 371 A CB 1.871 21.032 19.000 0.269 0.000 1.274 371 A HN 0.345 nan 8.150 nan 0.000 0.410 372 P HA 0.291 nan 4.420 nan 0.000 0.281 372 P C 0.112 177.431 177.300 0.030 0.000 1.252 372 P CA -0.140 62.911 63.100 -0.082 0.000 0.778 372 P CB 0.958 32.247 31.700 -0.684 0.000 0.895 373 L N 2.114 123.419 121.223 0.137 0.000 2.567 373 L HA 0.133 4.471 4.340 -0.003 0.000 0.225 373 L C 0.233 176.783 176.870 -0.534 0.000 1.119 373 L CA 0.621 55.334 54.840 -0.211 0.000 0.871 373 L CB -0.418 41.429 42.059 -0.353 0.000 1.036 373 L HN 0.381 nan 8.230 nan 0.000 0.459 374 Y N -3.475 116.987 120.300 0.270 0.000 2.715 374 Y HA 0.277 4.826 4.550 -0.002 0.000 0.331 374 Y C 0.914 176.998 175.900 0.307 0.000 1.197 374 Y CA -1.010 57.238 58.100 0.246 0.000 1.079 374 Y CB 0.803 39.505 38.460 0.403 0.000 1.298 374 Y HN -0.194 nan 8.280 nan 0.000 0.477 375 H N -1.117 118.255 119.070 0.503 0.000 2.547 375 H HA 0.150 4.705 4.556 -0.003 0.000 0.272 375 H C 0.206 175.826 175.328 0.487 0.000 0.971 375 H CA 0.763 57.042 56.048 0.384 0.000 1.245 375 H CB 0.717 30.625 29.762 0.244 0.000 1.440 375 H HN 0.567 nan 8.280 nan 0.000 0.540 376 T N -1.569 113.344 114.554 0.599 0.000 2.901 376 T HA 0.342 4.690 4.350 -0.003 0.000 0.293 376 T C -1.252 173.525 174.700 0.129 0.000 1.084 376 T CA -1.021 61.300 62.100 0.368 0.000 1.008 376 T CB 2.625 71.589 68.868 0.160 0.000 1.170 376 T HN 0.365 nan 8.240 nan 0.000 0.509 377 W N 0.687 121.653 121.300 -0.556 0.000 3.039 377 W HA 0.761 5.420 4.660 -0.003 0.000 0.354 377 W C -1.493 174.468 176.519 -0.930 0.000 1.206 377 W CA -0.660 55.941 57.345 -1.241 0.000 1.134 377 W CB 0.493 28.930 29.460 -1.705 0.000 1.493 377 W HN 1.123 nan 8.180 nan 0.000 0.591 378 T N -1.584 112.307 114.554 -1.106 0.000 2.843 378 T HA 0.584 4.932 4.350 -0.003 0.000 0.302 378 T C -0.886 173.460 174.700 -0.589 0.000 1.232 378 T CA -0.842 60.747 62.100 -0.851 0.000 1.009 378 T CB 1.951 70.541 68.868 -0.463 0.000 1.254 378 T HN 0.411 nan 8.240 nan 0.000 0.504 379 I N 2.646 122.815 120.570 -0.670 0.000 2.329 379 I HA 0.273 4.442 4.170 -0.003 0.000 0.295 379 I C 0.861 176.852 176.117 -0.210 0.000 1.109 379 I CA -0.096 60.838 61.300 -0.611 0.000 1.297 379 I CB 0.502 37.953 38.000 -0.915 0.000 1.433 379 I HN 0.673 nan 8.210 nan 0.000 0.509 380 S N 4.418 120.196 115.700 0.129 0.000 2.610 380 S HA 0.190 4.658 4.470 -0.003 0.000 0.273 380 S C 1.182 175.969 174.600 0.311 0.000 1.274 380 S CA -0.595 57.735 58.200 0.218 0.000 1.023 380 S CB 0.894 64.275 63.200 0.300 0.000 0.962 380 S HN 0.642 nan 8.310 nan 0.000 0.523 381 E N 2.136 122.449 120.200 0.188 0.000 2.478 381 E HA -0.028 4.320 4.350 -0.003 0.000 0.198 381 E C 1.473 178.154 176.600 0.135 0.000 1.046 381 E CA 0.370 56.874 56.400 0.173 0.000 0.870 381 E CB 0.088 29.842 29.700 0.090 0.000 0.818 381 E HN 0.525 nan 8.360 nan 0.000 0.527 382 R N 0.454 121.035 120.500 0.135 0.000 2.275 382 R HA 0.161 4.499 4.340 -0.003 0.000 0.199 382 R C 0.530 176.839 176.300 0.014 0.000 0.989 382 R CA 0.207 56.347 56.100 0.067 0.000 1.016 382 R CB 0.430 30.780 30.300 0.082 0.000 0.918 382 R HN -0.031 nan 8.270 nan 0.000 0.473 383 A N 0.477 123.308 122.820 0.019 0.000 2.423 383 A HA 0.661 4.979 4.320 -0.003 0.000 0.304 383 A C -0.543 176.678 177.584 -0.605 0.000 1.104 383 A CA -0.665 51.237 52.037 -0.225 0.000 0.757 383 A CB 1.603 20.480 19.000 -0.207 0.000 1.313 383 A HN -0.023 nan 8.150 nan 0.000 0.423 384 V N -1.653 117.751 119.914 -0.850 0.000 3.160 384 V HA 0.934 5.052 4.120 -0.003 0.000 0.310 384 V C 0.991 176.423 176.094 -1.104 0.000 1.181 384 V CA -0.162 61.382 62.300 -1.260 0.000 1.047 384 V CB 0.524 32.020 31.823 -0.545 0.000 1.068 384 V HN 2.618 nan 8.190 nan 0.000 0.441 385 G N 0.509 108.750 108.800 -0.933 0.000 2.661 385 G HA2 -0.311 3.647 3.960 -0.003 0.000 0.327 385 G HA3 -0.311 3.647 3.960 -0.003 0.000 0.327 385 G C 0.583 175.449 174.900 -0.058 0.000 1.320 385 G CA 1.050 46.003 45.100 -0.246 0.000 0.997 385 G HN 1.261 nan 8.290 nan 0.000 0.543 386 L N 1.453 122.691 121.223 0.025 0.000 2.265 386 L HA 0.130 4.468 4.340 -0.003 0.000 0.215 386 L C 3.409 180.388 176.870 0.182 0.000 1.117 386 L CA 2.006 56.950 54.840 0.173 0.000 0.782 386 L CB -0.697 41.445 42.059 0.138 0.000 0.914 386 L HN 0.739 nan 8.230 nan 0.000 0.441 387 A N -0.453 122.375 122.820 0.014 0.000 1.948 387 A HA -0.228 4.091 4.320 -0.003 0.000 0.220 387 A C 2.036 179.649 177.584 0.049 0.000 1.177 387 A CA 1.631 53.656 52.037 -0.019 0.000 0.636 387 A CB -0.777 18.114 19.000 -0.182 0.000 0.815 387 A HN 0.524 nan 8.150 nan 0.000 0.449 388 W N -1.570 119.793 121.300 0.105 0.000 2.379 388 W HA -0.132 4.527 4.660 -0.002 0.000 0.307 388 W C 2.210 178.815 176.519 0.143 0.000 1.200 388 W CA 1.017 58.412 57.345 0.083 0.000 1.297 388 W CB -1.593 27.960 29.460 0.156 0.000 1.140 388 W HN 0.555 nan 8.180 nan 0.000 0.507 389 Y N 1.672 122.258 120.300 0.477 0.000 2.151 389 Y HA -0.333 4.216 4.550 -0.003 0.000 0.284 389 Y C 2.572 178.645 175.900 0.288 0.000 1.166 389 Y CA 2.494 60.889 58.100 0.492 0.000 1.163 389 Y CB -0.772 37.938 38.460 0.417 0.000 0.974 389 Y HN 0.074 nan 8.280 nan 0.000 0.511 390 Q N -1.123 118.767 119.800 0.149 0.000 2.045 390 Q HA -0.226 4.112 4.340 -0.003 0.000 0.206 390 Q C 2.200 178.151 176.000 -0.082 0.000 0.991 390 Q CA 2.651 58.456 55.803 0.003 0.000 0.851 390 Q CB -0.500 28.338 28.738 0.167 0.000 0.911 390 Q HN 0.405 nan 8.270 nan 0.000 0.418 391 T N 0.163 114.614 114.554 -0.173 0.000 2.708 391 T HA -0.214 4.134 4.350 -0.003 0.000 0.266 391 T C 1.423 175.692 174.700 -0.717 0.000 1.037 391 T CA 1.427 63.256 62.100 -0.452 0.000 1.146 391 T CB -0.526 67.915 68.868 -0.711 0.000 0.865 391 T HN 0.358 nan 8.240 nan 0.000 0.435 392 Y N 2.259 122.038 120.300 -0.867 0.000 2.102 392 Y HA -0.242 4.308 4.550 -0.001 0.000 0.280 392 Y C 2.511 178.271 175.900 -0.233 0.000 1.178 392 Y CA 1.505 59.332 58.100 -0.455 0.000 1.146 392 Y CB -0.540 38.029 38.460 0.182 0.000 0.968 392 Y HN 0.125 nan 8.280 nan 0.000 0.504 393 Q N 0.070 119.624 119.800 -0.410 0.000 2.079 393 Q HA -0.123 4.216 4.340 -0.003 0.000 0.200 393 Q C 2.559 178.418 176.000 -0.235 0.000 0.974 393 Q CA 1.913 57.455 55.803 -0.434 0.000 0.840 393 Q CB -0.448 28.041 28.738 -0.415 0.000 0.898 393 Q HN 0.624 nan 8.270 nan 0.000 0.430 394 I N -0.392 120.101 120.570 -0.127 0.000 2.454 394 I HA -0.240 3.928 4.170 -0.003 0.000 0.254 394 I C 0.802 176.883 176.117 -0.058 0.000 1.156 394 I CA 0.847 62.135 61.300 -0.020 0.000 1.433 394 I CB -0.115 37.960 38.000 0.125 0.000 1.082 394 I HN 0.085 nan 8.210 nan 0.000 0.432 395 Y N 2.385 122.556 120.300 -0.215 0.000 2.740 395 Y HA 0.107 4.656 4.550 -0.002 0.000 0.356 395 Y C 0.641 176.490 175.900 -0.085 0.000 1.101 395 Y CA -0.630 57.392 58.100 -0.130 0.000 1.477 395 Y CB -1.241 37.071 38.460 -0.247 0.000 1.296 395 Y HN 0.197 nan 8.280 nan 0.000 0.507 396 N N 0.854 119.520 118.700 -0.056 0.000 2.710 396 N HA -0.329 4.409 4.740 -0.003 0.000 0.249 396 N C 0.394 175.842 175.510 -0.103 0.000 1.059 396 N CA 1.459 54.463 53.050 -0.077 0.000 0.720 396 N CB -1.192 37.279 38.487 -0.027 0.000 0.983 396 N HN 0.608 nan 8.380 nan 0.000 0.544 397 Q N -3.032 116.599 119.800 -0.282 0.000 2.466 397 Q HA -0.155 4.184 4.340 -0.003 0.000 0.248 397 Q C -0.792 175.276 176.000 0.114 0.000 0.791 397 Q CA 1.153 56.698 55.803 -0.429 0.000 1.225 397 Q CB -1.403 27.202 28.738 -0.222 0.000 1.418 397 Q HN 0.498 nan 8.270 nan 0.000 0.662 398 S N 0.482 116.350 115.700 0.280 0.000 2.516 398 S HA 0.304 4.772 4.470 -0.003 0.000 0.282 398 S C 0.278 175.306 174.600 0.713 0.000 1.286 398 S CA -0.386 58.086 58.200 0.453 0.000 1.066 398 S CB 0.368 63.846 63.200 0.463 0.000 0.884 398 S HN 0.280 nan 8.310 nan 0.000 0.491 399 L N 6.320 127.834 121.223 0.486 0.000 2.483 399 L HA 0.249 4.587 4.340 -0.003 0.000 0.275 399 L C -1.479 175.367 176.870 -0.041 0.000 1.220 399 L CA -0.871 54.170 54.840 0.335 0.000 0.833 399 L CB -0.075 42.088 42.059 0.174 0.000 1.102 399 L HN 0.432 nan 8.230 nan 0.000 0.490 400 P HA 0.159 nan 4.420 nan 0.000 0.293 400 P C -0.097 176.777 177.300 -0.709 0.000 1.304 400 P CA -0.511 61.728 63.100 -1.435 0.000 0.767 400 P CB 0.876 31.224 31.700 -2.252 0.000 1.247 401 K N -0.890 119.108 120.400 -0.669 0.000 1.967 401 K HA 0.039 4.358 4.320 -0.003 0.000 0.212 401 K C 0.150 176.574 176.600 -0.294 0.000 1.044 401 K CA 0.836 56.898 56.287 -0.375 0.000 0.942 401 K CB -0.733 31.585 32.500 -0.303 0.000 0.726 401 K HN 0.380 nan 8.250 nan 0.000 0.440 402 L N 0.144 121.163 121.223 -0.341 0.000 0.735 402 L HA -0.117 4.222 4.340 -0.003 0.000 0.364 402 L C -2.482 174.293 176.870 -0.158 0.000 1.004 402 L CA -0.903 53.767 54.840 -0.284 0.000 1.222 402 L CB -1.210 40.729 42.059 -0.200 0.000 0.325 402 L HN 0.216 nan 8.230 nan 0.000 0.197 403 P HA 0.164 nan 4.420 nan 0.000 0.270 403 P C -0.372 176.940 177.300 0.021 0.000 1.223 403 P CA -0.392 62.674 63.100 -0.056 0.000 0.785 403 P CB 0.528 32.201 31.700 -0.045 0.000 0.923 404 E N 0.855 121.065 120.200 0.016 0.000 2.409 404 E HA -0.039 4.310 4.350 -0.003 0.000 0.257 404 E C -0.129 176.507 176.600 0.059 0.000 1.150 404 E CA -0.346 56.073 56.400 0.031 0.000 0.942 404 E CB -0.290 29.418 29.700 0.013 0.000 0.979 404 E HN 0.315 nan 8.360 nan 0.000 0.447 405 N N -0.874 117.853 118.700 0.045 0.000 2.650 405 N HA -0.278 4.460 4.740 -0.003 0.000 0.249 405 N C -1.016 174.527 175.510 0.055 0.000 1.155 405 N CA 1.179 54.247 53.050 0.030 0.000 0.747 405 N CB -1.260 37.236 38.487 0.015 0.000 1.132 405 N HN 0.523 nan 8.380 nan 0.000 0.564 406 F N 0.617 120.545 119.950 -0.037 0.000 2.410 406 F HA 0.546 5.077 4.527 0.005 0.000 0.348 406 F C 0.517 176.295 175.800 -0.037 0.000 1.106 406 F CA -0.304 57.672 58.000 -0.040 0.000 1.163 406 F CB 1.013 39.980 39.000 -0.056 0.000 1.129 406 F HN -0.039 nan 8.300 nan 0.000 0.516 407 S N 6.049 121.102 115.700 -1.078 0.000 2.595 407 S HA 0.312 4.781 4.470 -0.003 0.000 0.281 407 S C 0.505 174.406 174.600 -1.164 0.000 1.117 407 S CA -0.918 56.727 58.200 -0.925 0.000 0.873 407 S CB 1.798 64.764 63.200 -0.390 0.000 1.108 407 S HN 1.008 nan 8.310 nan 0.000 0.477 408 M N 2.218 121.433 119.600 -0.642 0.000 2.296 408 M HA -0.006 4.472 4.480 -0.003 0.000 0.265 408 M C 0.145 176.312 176.300 -0.222 0.000 1.064 408 M CA 1.379 56.457 55.300 -0.371 0.000 1.109 408 M CB -0.458 32.068 32.600 -0.124 0.000 1.396 408 M HN 0.801 nan 8.290 nan 0.000 0.430 409 N N 0.957 119.536 118.700 -0.201 0.000 3.271 409 N HA 0.207 4.945 4.740 -0.003 0.000 0.303 409 N C -1.427 174.005 175.510 -0.130 0.000 1.415 409 N CA -0.336 52.644 53.050 -0.116 0.000 1.159 409 N CB 0.223 38.668 38.487 -0.069 0.000 1.432 409 N HN 0.077 nan 8.380 nan 0.000 0.521 410 K N 0.601 120.901 120.400 -0.167 0.000 2.371 410 K HA 0.317 4.635 4.320 -0.003 0.000 0.251 410 K C -0.434 176.168 176.600 0.003 0.000 0.934 410 K CA -0.927 55.299 56.287 -0.102 0.000 0.798 410 K CB 2.251 34.645 32.500 -0.176 0.000 1.204 410 K HN 0.131 nan 8.250 nan 0.000 0.427 411 K N 1.569 122.000 120.400 0.051 0.000 2.485 411 K HA 0.024 4.342 4.320 -0.003 0.000 0.277 411 K C 0.014 176.719 176.600 0.174 0.000 0.990 411 K CA -0.393 55.977 56.287 0.139 0.000 0.994 411 K CB 0.227 32.787 32.500 0.100 0.000 0.906 411 K HN 0.208 nan 8.250 nan 0.000 0.488 412 L N 3.618 125.005 121.223 0.273 0.000 2.499 412 L HA -0.047 4.292 4.340 -0.003 0.000 0.281 412 L C 0.715 177.725 176.870 0.232 0.000 1.234 412 L CA 0.662 55.654 54.840 0.254 0.000 0.839 412 L CB -0.309 41.904 42.059 0.257 0.000 1.104 412 L HN 0.637 nan 8.230 nan 0.000 0.500 413 L N 2.532 123.844 121.223 0.148 0.000 3.948 413 L HA -0.356 3.982 4.340 -0.003 0.000 0.453 413 L C 0.896 177.787 176.870 0.035 0.000 1.137 413 L CA 0.795 55.691 54.840 0.094 0.000 0.881 413 L CB -2.025 40.106 42.059 0.120 0.000 1.797 413 L HN 0.965 nan 8.230 nan 0.000 0.957 414 N N -0.687 118.036 118.700 0.038 0.000 2.693 414 N HA -0.258 4.480 4.740 -0.003 0.000 0.249 414 N C 1.186 176.634 175.510 -0.103 0.000 1.119 414 N CA 1.271 54.316 53.050 -0.008 0.000 0.717 414 N CB -0.515 37.969 38.487 -0.005 0.000 1.071 414 N HN 0.888 nan 8.380 nan 0.000 0.555 415 G N -0.535 108.139 108.800 -0.211 0.000 2.299 415 G HA2 -0.398 3.561 3.960 -0.003 0.000 0.237 415 G HA3 -0.398 3.561 3.960 -0.003 0.000 0.237 415 G C 0.174 174.556 174.900 -0.862 0.000 1.027 415 G CA 0.272 45.011 45.100 -0.600 0.000 0.619 415 G HN 0.617 nan 8.290 nan 0.000 0.513 416 N N 1.197 119.681 118.700 -0.358 0.000 2.598 416 N HA 0.273 5.011 4.740 -0.003 0.000 0.300 416 N C -0.274 175.215 175.510 -0.036 0.000 1.224 416 N CA -0.190 52.750 53.050 -0.183 0.000 1.125 416 N CB -0.351 38.098 38.487 -0.063 0.000 1.468 416 N HN 0.523 nan 8.380 nan 0.000 0.504 417 Y N 1.888 122.275 120.300 0.145 0.000 2.393 417 Y HA 0.202 4.748 4.550 -0.006 0.000 0.338 417 Y C -1.358 174.732 175.900 0.317 0.000 1.029 417 Y CA -2.472 55.776 58.100 0.246 0.000 1.239 417 Y CB 0.732 39.392 38.460 0.332 0.000 1.170 417 Y HN 0.413 nan 8.280 nan 0.000 0.515 418 P HA 0.021 nan 4.420 nan 0.000 0.226 418 P C 0.623 178.248 177.300 0.541 0.000 1.783 418 P CA 0.218 63.577 63.100 0.430 0.000 0.980 418 P CB -0.806 31.087 31.700 0.321 0.000 1.967 419 I N -1.404 119.396 120.570 0.383 0.000 3.083 419 I HA -0.138 4.031 4.170 -0.003 0.000 0.273 419 I C 1.545 177.719 176.117 0.095 0.000 1.297 419 I CA 0.767 62.148 61.300 0.134 0.000 1.452 419 I CB -0.910 37.078 38.000 -0.020 0.000 1.078 419 I HN -0.033 nan 8.210 nan 0.000 0.484 420 S N 1.388 117.171 115.700 0.139 0.000 2.453 420 S HA 0.151 4.620 4.470 -0.003 0.000 0.231 420 S C 0.992 175.676 174.600 0.139 0.000 1.005 420 S CA 0.081 58.335 58.200 0.090 0.000 0.949 420 S CB -0.731 62.519 63.200 0.083 0.000 0.774 420 S HN 0.418 nan 8.310 nan 0.000 0.510 421 L N 2.835 124.202 121.223 0.239 0.000 2.473 421 L HA 0.206 4.544 4.340 -0.003 0.000 0.268 421 L C 0.372 177.409 176.870 0.279 0.000 1.215 421 L CA -0.532 54.456 54.840 0.247 0.000 0.823 421 L CB -0.005 42.236 42.059 0.304 0.000 1.099 421 L HN 0.335 nan 8.230 nan 0.000 0.483 422 D N -0.692 119.831 120.400 0.206 0.000 2.357 422 D HA -0.057 4.581 4.640 -0.003 0.000 0.242 422 D C 0.754 177.223 176.300 0.281 0.000 1.153 422 D CA -0.434 53.694 54.000 0.212 0.000 0.918 422 D CB 0.516 41.392 40.800 0.127 0.000 1.181 422 D HN 0.359 nan 8.370 nan 0.000 0.435 423 F N 0.352 120.363 119.950 0.103 0.000 2.202 423 F HA -0.166 4.359 4.527 -0.005 0.000 0.301 423 F C 2.125 177.926 175.800 0.002 0.000 1.082 423 F CA 1.510 59.502 58.000 -0.013 0.000 1.313 423 F CB -0.340 38.788 39.000 0.213 0.000 1.024 423 F HN 0.390 nan 8.300 nan 0.000 0.495 424 Q N -0.400 119.396 119.800 -0.006 0.000 2.137 424 Q HA -0.045 4.293 4.340 -0.003 0.000 0.198 424 Q C 2.383 178.307 176.000 -0.127 0.000 0.960 424 Q CA 1.634 57.332 55.803 -0.174 0.000 0.847 424 Q CB -0.306 28.384 28.738 -0.080 0.000 0.915 424 Q HN 0.279 nan 8.270 nan 0.000 0.448 425 S N -0.627 115.066 115.700 -0.011 0.000 2.383 425 S HA -0.129 4.339 4.470 -0.003 0.000 0.227 425 S C 1.474 176.096 174.600 0.035 0.000 1.026 425 S CA 0.941 59.152 58.200 0.019 0.000 0.981 425 S CB -0.441 62.802 63.200 0.072 0.000 0.818 425 S HN 0.531 nan 8.310 nan 0.000 0.472 426 Y N 2.148 122.405 120.300 -0.071 0.000 2.224 426 Y HA -0.064 4.483 4.550 -0.005 0.000 0.289 426 Y C 1.737 177.565 175.900 -0.121 0.000 1.146 426 Y CA 1.200 59.255 58.100 -0.074 0.000 1.182 426 Y CB -0.287 38.084 38.460 -0.148 0.000 0.983 426 Y HN 0.161 nan 8.280 nan 0.000 0.524 427 L N -0.335 120.759 121.223 -0.214 0.000 2.109 427 L HA -0.182 4.156 4.340 -0.003 0.000 0.207 427 L C 2.149 178.954 176.870 -0.108 0.000 1.086 427 L CA 0.916 55.633 54.840 -0.205 0.000 0.760 427 L CB -0.610 41.253 42.059 -0.327 0.000 0.910 427 L HN 0.167 nan 8.230 nan 0.000 0.437 428 N N 0.663 119.290 118.700 -0.122 0.000 2.084 428 N HA -0.170 4.568 4.740 -0.003 0.000 0.190 428 N C 1.949 177.428 175.510 -0.051 0.000 1.030 428 N CA 1.608 54.615 53.050 -0.072 0.000 0.849 428 N CB -0.401 38.048 38.487 -0.064 0.000 1.012 428 N HN 0.307 nan 8.380 nan 0.000 0.423 429 A N 1.457 124.231 122.820 -0.077 0.000 1.903 429 A HA -0.146 4.173 4.320 -0.003 0.000 0.219 429 A C 2.409 179.947 177.584 -0.077 0.000 1.191 429 A CA 1.277 53.271 52.037 -0.071 0.000 0.638 429 A CB -0.900 18.049 19.000 -0.085 0.000 0.823 429 A HN 0.258 nan 8.150 nan 0.000 0.451 430 L N -1.537 119.607 121.223 -0.133 0.000 2.056 430 L HA -0.174 4.165 4.340 -0.003 0.000 0.207 430 L C 2.804 179.701 176.870 0.044 0.000 1.078 430 L CA 0.990 55.802 54.840 -0.045 0.000 0.749 430 L CB -0.466 41.580 42.059 -0.022 0.000 0.901 430 L HN 0.316 nan 8.230 nan 0.000 0.433 431 M N -0.202 119.433 119.600 0.057 0.000 2.175 431 M HA -0.164 4.314 4.480 -0.003 0.000 0.264 431 M C 2.156 178.484 176.300 0.048 0.000 1.063 431 M CA 1.606 56.948 55.300 0.070 0.000 1.119 431 M CB -0.850 31.808 32.600 0.096 0.000 1.377 431 M HN 0.153 nan 8.290 nan 0.000 0.415 432 K N 0.489 120.907 120.400 0.029 0.000 2.283 432 K HA -0.019 4.300 4.320 -0.003 0.000 0.202 432 K C 0.928 177.541 176.600 0.022 0.000 1.048 432 K CA 0.457 56.759 56.287 0.025 0.000 0.948 432 K CB -0.267 32.240 32.500 0.011 0.000 0.742 432 K HN 0.444 nan 8.250 nan 0.000 0.458 433 S N 1.196 116.910 115.700 0.023 0.000 2.558 433 S HA -0.108 4.360 4.470 -0.003 0.000 0.287 433 S C 1.130 175.733 174.600 0.004 0.000 1.321 433 S CA -0.088 58.126 58.200 0.024 0.000 1.048 433 S CB 1.284 64.513 63.200 0.048 0.000 0.844 433 S HN 0.339 nan 8.310 nan 0.000 0.512 434 E N 1.547 121.738 120.200 -0.014 0.000 2.106 434 E HA -0.190 4.158 4.350 -0.003 0.000 0.192 434 E C 1.734 178.267 176.600 -0.111 0.000 0.984 434 E CA 1.376 57.733 56.400 -0.072 0.000 0.806 434 E CB -0.113 29.537 29.700 -0.083 0.000 0.750 434 E HN 0.871 nan 8.360 nan 0.000 0.458 435 E N 0.733 120.922 120.200 -0.019 0.000 2.047 435 E HA -0.240 4.109 4.350 -0.003 0.000 0.191 435 E C 2.051 178.672 176.600 0.035 0.000 0.987 435 E CA 0.938 57.373 56.400 0.059 0.000 0.799 435 E CB -0.675 29.168 29.700 0.238 0.000 0.752 435 E HN 0.283 nan 8.360 nan 0.000 0.449 436 M N 1.425 121.046 119.600 0.035 0.000 2.106 436 M HA -0.160 4.319 4.480 -0.003 0.000 0.259 436 M C 2.307 178.581 176.300 -0.043 0.000 1.068 436 M CA 1.644 56.951 55.300 0.011 0.000 1.100 436 M CB -0.288 32.325 32.600 0.021 0.000 1.351 436 M HN -0.031 nan 8.290 nan 0.000 0.404 437 R N -0.350 120.105 120.500 -0.076 0.000 2.070 437 R HA -0.123 4.216 4.340 -0.003 0.000 0.233 437 R C 2.191 178.281 176.300 -0.349 0.000 1.137 437 R CA 2.138 58.136 56.100 -0.171 0.000 0.945 437 R CB -0.532 29.666 30.300 -0.170 0.000 0.845 437 R HN 0.472 nan 8.270 nan 0.000 0.430 438 I N 0.377 120.738 120.570 -0.349 0.000 2.179 438 I HA -0.291 3.878 4.170 -0.003 0.000 0.242 438 I C 2.270 178.289 176.117 -0.164 0.000 1.088 438 I CA 1.218 62.277 61.300 -0.402 0.000 1.357 438 I CB -0.295 37.233 38.000 -0.787 0.000 1.051 438 I HN 0.173 nan 8.210 nan 0.000 0.409 439 I N 0.298 120.848 120.570 -0.033 0.000 2.163 439 I HA -0.354 3.815 4.170 -0.003 0.000 0.243 439 I C 2.714 178.802 176.117 -0.049 0.000 1.085 439 I CA 1.718 63.040 61.300 0.037 0.000 1.347 439 I CB -0.288 37.752 38.000 0.066 0.000 1.044 439 I HN 0.196 nan 8.210 nan 0.000 0.408 440 M N -0.497 119.067 119.600 -0.059 0.000 2.073 440 M HA -0.275 4.204 4.480 -0.003 0.000 0.258 440 M C 2.401 178.715 176.300 0.023 0.000 1.070 440 M CA 2.150 57.447 55.300 -0.004 0.000 1.103 440 M CB -0.507 32.156 32.600 0.105 0.000 1.321 440 M HN 0.282 nan 8.290 nan 0.000 0.405 441 F N 1.061 120.889 119.950 -0.204 0.000 2.102 441 F HA -0.181 4.346 4.527 0.000 0.000 0.298 441 F C 1.826 177.563 175.800 -0.106 0.000 1.105 441 F CA 1.573 59.484 58.000 -0.148 0.000 1.239 441 F CB -0.549 38.200 39.000 -0.419 0.000 0.991 441 F HN -0.011 nan 8.300 nan 0.000 0.474 442 L N 0.472 121.376 121.223 -0.532 0.000 2.191 442 L HA -0.242 4.097 4.340 -0.003 0.000 0.212 442 L C 2.110 178.726 176.870 -0.423 0.000 1.103 442 L CA 1.025 55.499 54.840 -0.610 0.000 0.769 442 L CB -0.915 41.021 42.059 -0.205 0.000 0.908 442 L HN 0.196 nan 8.230 nan 0.000 0.438 443 N N 0.073 118.616 118.700 -0.261 0.000 2.348 443 N HA -0.159 4.579 4.740 -0.003 0.000 0.185 443 N C 1.659 177.038 175.510 -0.218 0.000 1.019 443 N CA 1.252 54.202 53.050 -0.167 0.000 0.880 443 N CB -0.088 38.352 38.487 -0.079 0.000 0.965 443 N HN 0.425 nan 8.380 nan 0.000 0.437 444 M N -0.980 118.423 119.600 -0.327 0.000 2.595 444 M HA 0.027 4.506 4.480 -0.003 0.000 0.248 444 M C 1.090 177.294 176.300 -0.160 0.000 1.119 444 M CA 0.686 55.796 55.300 -0.317 0.000 1.079 444 M CB 0.250 32.688 32.600 -0.271 0.000 1.472 444 M HN -0.049 nan 8.290 nan 0.000 0.501 445 T N 0.653 115.046 114.554 -0.267 0.000 3.034 445 T HA 0.265 4.613 4.350 -0.003 0.000 0.248 445 T C 0.832 175.523 174.700 -0.016 0.000 1.040 445 T CA 0.095 62.103 62.100 -0.152 0.000 1.107 445 T CB 0.207 68.838 68.868 -0.396 0.000 0.932 445 T HN 0.378 nan 8.240 nan 0.000 0.474 446 I N -1.021 119.511 120.570 -0.064 0.000 2.783 446 I HA 0.479 4.647 4.170 -0.003 0.000 0.312 446 I C 0.687 176.806 176.117 0.004 0.000 0.988 446 I CA -0.765 60.524 61.300 -0.019 0.000 1.182 446 I CB 1.120 39.097 38.000 -0.038 0.000 1.368 446 I HN -0.244 nan 8.210 nan 0.000 0.511 447 D N 1.990 122.401 120.400 0.018 0.000 2.178 447 D HA -0.059 4.579 4.640 -0.003 0.000 0.202 447 D C 0.071 176.375 176.300 0.008 0.000 0.974 447 D CA 1.583 55.597 54.000 0.023 0.000 0.841 447 D CB 0.246 41.061 40.800 0.025 0.000 0.953 447 D HN 0.538 nan 8.370 nan 0.000 0.478 448 K N 1.135 121.536 120.400 0.002 0.000 2.646 448 K HA 0.343 4.662 4.320 -0.003 0.000 0.210 448 K C -2.733 173.877 176.600 0.017 0.000 1.020 448 K CA -1.592 54.698 56.287 0.005 0.000 1.040 448 K CB 2.041 34.547 32.500 0.011 0.000 1.253 448 K HN -0.171 nan 8.250 nan 0.000 0.532 449 P HA -0.132 nan 4.420 nan 0.000 0.261 449 P C -0.201 177.186 177.300 0.145 0.000 1.165 449 P CA 0.571 63.718 63.100 0.079 0.000 0.759 449 P CB 0.544 32.314 31.700 0.117 0.000 0.772 450 S N 2.560 118.309 115.700 0.082 0.000 2.568 450 S HA 0.647 5.115 4.470 -0.003 0.000 0.302 450 S C 0.264 174.835 174.600 -0.050 0.000 1.082 450 S CA -0.768 57.462 58.200 0.051 0.000 1.009 450 S CB 0.855 64.066 63.200 0.019 0.000 1.069 450 S HN 0.367 nan 8.310 nan 0.000 0.500 451 I N 0.880 121.392 120.570 -0.098 0.000 3.658 451 I HA 0.345 4.513 4.170 -0.003 0.000 0.328 451 I C 0.767 176.895 176.117 0.018 0.000 1.567 451 I CA -0.444 60.760 61.300 -0.159 0.000 1.078 451 I CB -0.065 37.668 38.000 -0.445 0.000 1.267 451 I HN 0.516 nan 8.210 nan 0.000 0.495 452 L N 0.304 121.538 121.223 0.018 0.000 2.017 452 L HA -0.123 4.216 4.340 -0.003 0.000 0.208 452 L C 2.598 179.501 176.870 0.054 0.000 1.073 452 L CA 1.618 56.477 54.840 0.031 0.000 0.745 452 L CB -0.491 41.578 42.059 0.016 0.000 0.894 452 L HN 0.375 nan 8.230 nan 0.000 0.432 453 S N -0.363 115.377 115.700 0.067 0.000 2.383 453 S HA -0.215 4.253 4.470 -0.003 0.000 0.229 453 S C 1.758 176.433 174.600 0.124 0.000 1.030 453 S CA 1.523 59.782 58.200 0.099 0.000 1.002 453 S CB -0.393 62.865 63.200 0.098 0.000 0.829 453 S HN 0.387 nan 8.310 nan 0.000 0.467 454 F N 2.073 121.995 119.950 -0.046 0.000 2.146 454 F HA 0.024 4.547 4.527 -0.007 0.000 0.298 454 F C 1.771 177.541 175.800 -0.049 0.000 1.096 454 F CA 1.109 59.062 58.000 -0.077 0.000 1.275 454 F CB -0.360 38.543 39.000 -0.161 0.000 1.008 454 F HN 0.076 nan 8.300 nan 0.000 0.480 455 L N 0.195 121.388 121.223 -0.051 0.000 2.131 455 L HA -0.211 4.127 4.340 -0.003 0.000 0.210 455 L C 2.568 179.391 176.870 -0.079 0.000 1.092 455 L CA 1.711 56.483 54.840 -0.113 0.000 0.759 455 L CB -0.727 41.336 42.059 0.006 0.000 0.903 455 L HN 0.288 nan 8.230 nan 0.000 0.435 456 E N 0.214 120.392 120.200 -0.037 0.000 2.072 456 E HA -0.227 4.122 4.350 -0.003 0.000 0.191 456 E C 2.219 178.768 176.600 -0.086 0.000 0.985 456 E CA 1.127 57.546 56.400 0.032 0.000 0.801 456 E CB 0.070 29.829 29.700 0.098 0.000 0.750 456 E HN 0.461 nan 8.360 nan 0.000 0.452 457 A N 1.273 123.896 122.820 -0.328 0.000 1.865 457 A HA -0.214 4.105 4.320 -0.003 0.000 0.217 457 A C 2.130 179.617 177.584 -0.162 0.000 1.191 457 A CA 1.294 52.942 52.037 -0.650 0.000 0.623 457 A CB -0.811 17.845 19.000 -0.572 0.000 0.826 457 A HN 0.289 nan 8.150 nan 0.000 0.444 458 L N -1.758 119.355 121.223 -0.183 0.000 2.021 458 L HA -0.232 4.107 4.340 -0.003 0.000 0.215 458 L C 2.394 179.424 176.870 0.267 0.000 1.074 458 L CA 2.356 57.244 54.840 0.080 0.000 0.760 458 L CB -1.206 40.791 42.059 -0.104 0.000 0.889 458 L HN 0.626 nan 8.230 nan 0.000 0.433 459 Y N 0.273 120.588 120.300 0.025 0.000 2.133 459 Y HA -0.179 4.376 4.550 0.008 0.000 0.287 459 Y C 2.490 178.394 175.900 0.008 0.000 1.134 459 Y CA 1.573 59.681 58.100 0.013 0.000 1.133 459 Y CB -0.137 38.318 38.460 -0.008 0.000 0.987 459 Y HN 0.210 nan 8.280 nan 0.000 0.502 460 E N -0.594 119.606 120.200 0.000 0.000 2.171 460 E HA -0.288 4.061 4.350 -0.003 0.000 0.197 460 E C 1.972 178.508 176.600 -0.107 0.000 0.997 460 E CA 1.536 57.900 56.400 -0.061 0.000 0.810 460 E CB -0.785 28.995 29.700 0.133 0.000 0.738 460 E HN 0.661 nan 8.360 nan 0.000 0.467 461 Y N 0.989 121.201 120.300 -0.147 0.000 2.163 461 Y HA -0.162 4.385 4.550 -0.004 0.000 0.288 461 Y C 2.356 178.148 175.900 -0.181 0.000 1.136 461 Y CA 1.646 59.611 58.100 -0.224 0.000 1.147 461 Y CB -0.352 37.965 38.460 -0.238 0.000 0.987 461 Y HN 0.018 nan 8.280 nan 0.000 0.509 462 A N 0.402 123.139 122.820 -0.138 0.000 1.858 462 A HA -0.180 4.138 4.320 -0.003 0.000 0.216 462 A C 2.340 179.691 177.584 -0.387 0.000 1.190 462 A CA 1.803 53.612 52.037 -0.380 0.000 0.617 462 A CB -1.202 17.351 19.000 -0.746 0.000 0.827 462 A HN 0.564 nan 8.150 nan 0.000 0.443 463 I N 0.164 120.451 120.570 -0.471 0.000 2.248 463 I HA -0.310 3.858 4.170 -0.003 0.000 0.248 463 I C 2.366 178.300 176.117 -0.306 0.000 1.107 463 I CA 1.872 62.915 61.300 -0.429 0.000 1.373 463 I CB -0.343 37.290 38.000 -0.611 0.000 1.055 463 I HN 0.463 nan 8.210 nan 0.000 0.418 464 N N 1.475 119.978 118.700 -0.329 0.000 2.223 464 N HA -0.182 4.556 4.740 -0.003 0.000 0.185 464 N C 0.815 176.159 175.510 -0.276 0.000 1.016 464 N CA 1.449 54.325 53.050 -0.291 0.000 0.863 464 N CB 0.030 38.302 38.487 -0.358 0.000 0.983 464 N HN 0.232 nan 8.380 nan 0.000 0.429 465 K N 0.132 120.355 120.400 -0.295 0.000 3.109 465 K HA 0.126 4.444 4.320 -0.003 0.000 0.214 465 K C 0.580 177.104 176.600 -0.128 0.000 1.196 465 K CA -0.202 55.952 56.287 -0.222 0.000 1.115 465 K CB 0.731 33.072 32.500 -0.265 0.000 1.103 465 K HN 0.074 nan 8.250 nan 0.000 0.467 466 K N 0.858 121.176 120.400 -0.136 0.000 2.097 466 K HA -0.127 4.191 4.320 -0.003 0.000 0.206 466 K C 1.797 178.362 176.600 -0.059 0.000 1.049 466 K CA 1.850 58.073 56.287 -0.106 0.000 0.933 466 K CB 0.159 32.597 32.500 -0.103 0.000 0.717 466 K HN 0.223 nan 8.250 nan 0.000 0.442 467 S N -0.031 115.634 115.700 -0.058 0.000 2.515 467 S HA -0.064 4.404 4.470 -0.003 0.000 0.231 467 S C 0.957 175.548 174.600 -0.014 0.000 0.987 467 S CA 0.728 58.906 58.200 -0.037 0.000 0.936 467 S CB -0.023 63.149 63.200 -0.047 0.000 0.766 467 S HN 0.335 nan 8.310 nan 0.000 0.528 468 E N 0.461 120.662 120.200 0.003 0.000 2.451 468 E HA 0.304 4.652 4.350 -0.003 0.000 0.194 468 E C -0.680 176.080 176.600 0.266 0.000 1.027 468 E CA -0.133 56.316 56.400 0.082 0.000 0.914 468 E CB 0.261 29.950 29.700 -0.018 0.000 1.054 468 E HN 0.506 nan 8.360 nan 0.000 0.461 469 L N 1.514 122.808 121.223 0.118 0.000 2.589 469 L HA 0.206 4.544 4.340 -0.003 0.000 0.244 469 L C 1.004 177.887 176.870 0.022 0.000 1.159 469 L CA -0.122 54.746 54.840 0.047 0.000 1.074 469 L CB 0.339 42.332 42.059 -0.109 0.000 1.391 469 L HN 0.076 nan 8.230 nan 0.000 0.423 470 T N -3.839 110.759 114.554 0.072 0.000 3.044 470 T HA 0.067 4.415 4.350 -0.003 0.000 0.260 470 T C 0.706 175.428 174.700 0.036 0.000 1.019 470 T CA -0.356 61.771 62.100 0.046 0.000 0.921 470 T CB 0.058 68.961 68.868 0.059 0.000 1.053 470 T HN 0.318 nan 8.240 nan 0.000 0.533 471 N N 1.374 120.099 118.700 0.042 0.000 2.472 471 N HA 0.154 4.893 4.740 -0.003 0.000 0.277 471 N C 0.753 176.246 175.510 -0.028 0.000 1.081 471 N CA -0.034 53.039 53.050 0.038 0.000 0.973 471 N CB 1.811 40.353 38.487 0.093 0.000 1.105 471 N HN 0.185 nan 8.380 nan 0.000 0.470 472 S N 3.423 119.072 115.700 -0.085 0.000 2.383 472 S HA -0.065 4.404 4.470 -0.003 0.000 0.227 472 S C 1.593 176.027 174.600 -0.276 0.000 1.026 472 S CA 0.908 58.983 58.200 -0.209 0.000 0.981 472 S CB -0.327 62.704 63.200 -0.282 0.000 0.818 472 S HN 0.611 nan 8.310 nan 0.000 0.472 473 F N 2.459 122.358 119.950 -0.085 0.000 2.102 473 F HA -0.124 4.400 4.527 -0.004 0.000 0.298 473 F C 2.393 178.129 175.800 -0.107 0.000 1.105 473 F CA 1.159 59.113 58.000 -0.077 0.000 1.239 473 F CB -0.616 38.426 39.000 0.071 0.000 0.991 473 F HN 0.084 nan 8.300 nan 0.000 0.474 474 D N 0.349 120.810 120.400 0.102 0.000 2.106 474 D HA -0.177 4.461 4.640 -0.003 0.000 0.191 474 D C 2.395 178.599 176.300 -0.160 0.000 0.997 474 D CA 1.024 54.994 54.000 -0.051 0.000 0.834 474 D CB -0.651 40.024 40.800 -0.208 0.000 0.956 474 D HN 0.004 nan 8.370 nan 0.000 0.448 475 L N 1.061 122.177 121.223 -0.178 0.000 1.963 475 L HA -0.213 4.125 4.340 -0.003 0.000 0.220 475 L C 2.519 179.198 176.870 -0.319 0.000 1.076 475 L CA 1.920 56.625 54.840 -0.225 0.000 0.772 475 L CB -1.595 40.349 42.059 -0.192 0.000 0.892 475 L HN 0.015 nan 8.230 nan 0.000 0.435 476 A N -1.320 121.220 122.820 -0.466 0.000 1.948 476 A HA -0.324 3.995 4.320 -0.003 0.000 0.220 476 A C 2.618 179.840 177.584 -0.604 0.000 1.177 476 A CA 2.041 53.545 52.037 -0.888 0.000 0.636 476 A CB -1.324 16.775 19.000 -1.500 0.000 0.815 476 A HN 0.665 nan 8.150 nan 0.000 0.449 477 C N -1.065 118.055 119.300 -0.300 0.000 2.496 477 C HA -0.051 4.407 4.460 -0.003 0.000 0.281 477 C C 2.738 177.715 174.990 -0.021 0.000 1.250 477 C CA 1.527 60.500 59.018 -0.075 0.000 1.717 477 C CB -1.346 26.446 27.740 0.085 0.000 2.082 477 C HN 0.801 nan 8.230 nan 0.000 0.472 478 V N 1.829 121.701 119.914 -0.071 0.000 2.392 478 V HA -0.174 3.944 4.120 -0.003 0.000 0.249 478 V C 2.261 178.346 176.094 -0.015 0.000 1.059 478 V CA 2.583 64.855 62.300 -0.047 0.000 1.051 478 V CB -0.860 30.836 31.823 -0.212 0.000 0.658 478 V HN 0.707 nan 8.190 nan 0.000 0.455 479 L N 0.386 121.545 121.223 -0.107 0.000 2.013 479 L HA -0.181 4.157 4.340 -0.003 0.000 0.212 479 L C 2.861 179.711 176.870 -0.035 0.000 1.073 479 L CA 2.231 57.005 54.840 -0.111 0.000 0.753 479 L CB -0.826 41.065 42.059 -0.281 0.000 0.890 479 L HN 0.386 nan 8.230 nan 0.000 0.432 480 S N -0.163 115.535 115.700 -0.005 0.000 2.356 480 S HA -0.136 4.332 4.470 -0.003 0.000 0.223 480 S C 1.941 176.560 174.600 0.031 0.000 1.032 480 S CA 1.272 59.514 58.200 0.069 0.000 1.005 480 S CB -0.248 63.032 63.200 0.134 0.000 0.867 480 S HN 0.275 nan 8.310 nan 0.000 0.449 481 I N 1.702 122.287 120.570 0.026 0.000 2.163 481 I HA -0.257 3.912 4.170 -0.003 0.000 0.243 481 I C 2.765 178.798 176.117 -0.139 0.000 1.085 481 I CA 1.213 62.511 61.300 -0.004 0.000 1.347 481 I CB -0.719 37.328 38.000 0.077 0.000 1.044 481 I HN 0.273 nan 8.210 nan 0.000 0.408 482 A N 0.963 123.667 122.820 -0.194 0.000 1.917 482 A HA -0.265 4.054 4.320 -0.003 0.000 0.219 482 A C 2.558 180.027 177.584 -0.192 0.000 1.182 482 A CA 2.280 54.103 52.037 -0.356 0.000 0.633 482 A CB -0.896 18.013 19.000 -0.152 0.000 0.819 482 A HN 0.484 nan 8.150 nan 0.000 0.448 483 A N -0.446 122.326 122.820 -0.079 0.000 1.877 483 A HA -0.108 4.210 4.320 -0.003 0.000 0.216 483 A C 2.159 179.718 177.584 -0.042 0.000 1.186 483 A CA 1.630 53.646 52.037 -0.035 0.000 0.620 483 A CB -0.605 18.401 19.000 0.009 0.000 0.822 483 A HN 0.488 nan 8.150 nan 0.000 0.443 484 I N -0.290 120.257 120.570 -0.039 0.000 2.226 484 I HA -0.218 3.951 4.170 -0.003 0.000 0.245 484 I C 1.817 177.904 176.117 -0.052 0.000 1.100 484 I CA 1.093 62.378 61.300 -0.025 0.000 1.374 484 I CB -0.075 37.925 38.000 -0.000 0.000 1.057 484 I HN 0.262 nan 8.210 nan 0.000 0.413 485 L N 0.309 121.467 121.223 -0.108 0.000 2.650 485 L HA -0.031 4.307 4.340 -0.003 0.000 0.235 485 L C 0.554 177.358 176.870 -0.110 0.000 1.149 485 L CA 0.230 54.994 54.840 -0.126 0.000 0.887 485 L CB -0.548 41.370 42.059 -0.236 0.000 1.021 485 L HN 0.193 nan 8.230 nan 0.000 0.441 486 K N 0.761 121.110 120.400 -0.085 0.000 3.156 486 K HA -0.232 4.087 4.320 -0.003 0.000 0.266 486 K C 0.188 176.750 176.600 -0.063 0.000 0.966 486 K CA 0.482 56.736 56.287 -0.054 0.000 0.719 486 K CB -0.978 31.505 32.500 -0.028 0.000 1.333 486 K HN 0.221 nan 8.250 nan 0.000 0.468 487 R N 0.856 121.287 120.500 -0.114 0.000 2.750 487 R HA 0.215 4.553 4.340 -0.003 0.000 0.281 487 R C -1.114 175.152 176.300 -0.057 0.000 0.972 487 R CA -0.831 55.202 56.100 -0.113 0.000 0.912 487 R CB 1.033 31.170 30.300 -0.273 0.000 1.187 487 R HN 0.039 nan 8.270 nan 0.000 0.464 488 E N 1.748 121.973 120.200 0.041 0.000 2.729 488 E HA 0.121 4.469 4.350 -0.003 0.000 0.246 488 E C -0.487 176.206 176.600 0.154 0.000 0.984 488 E CA 0.691 57.145 56.400 0.089 0.000 0.951 488 E CB 0.429 30.188 29.700 0.099 0.000 0.914 488 E HN 0.578 nan 8.360 nan 0.000 0.509 489 A N 5.322 128.221 122.820 0.132 0.000 2.264 489 A HA 0.575 4.894 4.320 -0.003 0.000 0.304 489 A C -1.990 175.693 177.584 0.165 0.000 1.100 489 A CA -1.359 50.784 52.037 0.177 0.000 0.839 489 A CB 0.101 19.198 19.000 0.161 0.000 1.121 489 A HN 0.509 nan 8.150 nan 0.000 0.496 490 P HA 0.330 nan 4.420 nan 0.000 0.275 490 P C -0.118 177.314 177.300 0.220 0.000 1.228 490 P CA -0.063 63.109 63.100 0.120 0.000 0.786 490 P CB 0.451 32.192 31.700 0.068 0.000 0.927 491 I N 0.916 121.562 120.570 0.127 0.000 3.432 491 I HA 0.528 4.696 4.170 -0.003 0.000 0.291 491 I C -0.019 176.186 176.117 0.146 0.000 1.127 491 I CA -0.829 60.498 61.300 0.046 0.000 0.962 491 I CB -0.098 37.787 38.000 -0.192 0.000 1.550 491 I HN 0.502 nan 8.210 nan 0.000 0.736 492 Y N -1.552 118.748 120.300 -0.001 0.000 2.889 492 Y HA 0.392 4.939 4.550 -0.005 0.000 0.379 492 Y C -0.941 174.962 175.900 0.004 0.000 1.179 492 Y CA -1.234 56.863 58.100 -0.005 0.000 1.178 492 Y CB 0.601 39.057 38.460 -0.007 0.000 1.460 492 Y HN 0.570 nan 8.280 nan 0.000 0.472 493 N N -0.341 118.472 118.700 0.188 0.000 2.194 493 N HA 0.213 4.951 4.740 -0.003 0.000 0.233 493 N C -0.330 175.251 175.510 0.118 0.000 1.392 493 N CA 0.475 53.588 53.050 0.105 0.000 0.790 493 N CB 1.358 39.847 38.487 0.002 0.000 1.291 493 N HN 1.193 nan 8.380 nan 0.000 0.518 494 G N -0.272 108.616 108.800 0.145 0.000 2.642 494 G HA2 0.559 4.517 3.960 -0.003 0.000 0.291 494 G HA3 0.559 4.517 3.960 -0.003 0.000 0.291 494 G C 0.203 175.164 174.900 0.102 0.000 1.345 494 G CA 0.021 45.171 45.100 0.084 0.000 1.043 494 G HN 0.098 nan 8.290 nan 0.000 0.528 495 T N -3.013 111.580 114.554 0.066 0.000 2.870 495 T HA 0.709 5.057 4.350 -0.003 0.000 0.277 495 T C -0.801 173.926 174.700 0.046 0.000 1.000 495 T CA -0.707 61.447 62.100 0.091 0.000 0.982 495 T CB 1.618 70.529 68.868 0.072 0.000 1.249 495 T HN 0.787 nan 8.240 nan 0.000 0.589 496 L N 0.172 121.452 121.223 0.095 0.000 2.422 496 L HA 0.809 5.147 4.340 -0.003 0.000 0.264 496 L C -1.841 175.072 176.870 0.071 0.000 0.984 496 L CA -1.055 53.781 54.840 -0.007 0.000 0.819 496 L CB 2.016 44.070 42.059 -0.009 0.000 1.330 496 L HN 0.835 nan 8.230 nan 0.000 0.410 497 L N 4.914 126.107 121.223 -0.051 0.000 2.319 497 L HA 0.687 5.025 4.340 -0.003 0.000 0.281 497 L C -1.026 175.889 176.870 0.075 0.000 1.005 497 L CA 0.018 54.868 54.840 0.017 0.000 0.828 497 L CB 1.234 43.281 42.059 -0.021 0.000 1.227 497 L HN 0.819 nan 8.230 nan 0.000 0.415 498 M N 4.213 123.924 119.600 0.186 0.000 2.662 498 M HA 0.557 5.036 4.480 -0.003 0.000 0.310 498 M C -1.074 175.274 176.300 0.081 0.000 1.204 498 M CA -0.719 54.724 55.300 0.239 0.000 0.891 498 M CB 2.158 34.982 32.600 0.374 0.000 1.732 498 M HN 0.597 nan 8.290 nan 0.000 0.467 499 K N 1.214 121.638 120.400 0.041 0.000 2.409 499 K HA 0.593 4.911 4.320 -0.003 0.000 0.252 499 K C -1.301 175.254 176.600 -0.075 0.000 1.036 499 K CA -0.946 55.311 56.287 -0.050 0.000 0.871 499 K CB 1.862 34.345 32.500 -0.030 0.000 1.374 499 K HN 0.752 nan 8.250 nan 0.000 0.459 500 N N -2.051 116.577 118.700 -0.121 0.000 3.157 500 N HA 0.112 4.851 4.740 -0.003 0.000 0.291 500 N C 0.276 175.789 175.510 0.005 0.000 1.515 500 N CA -0.698 52.325 53.050 -0.046 0.000 0.807 500 N CB 0.321 38.783 38.487 -0.042 0.000 1.672 500 N HN 0.404 nan 8.380 nan 0.000 0.592 501 S N -0.862 114.920 115.700 0.136 0.000 2.413 501 S HA -0.231 4.237 4.470 -0.003 0.000 0.237 501 S C 0.988 175.714 174.600 0.211 0.000 1.044 501 S CA 1.892 60.201 58.200 0.181 0.000 1.024 501 S CB -1.028 62.305 63.200 0.221 0.000 0.829 501 S HN 0.728 nan 8.310 nan 0.000 0.475 502 F N -1.031 118.924 119.950 0.008 0.000 2.915 502 F HA 0.722 5.247 4.527 -0.003 0.000 0.347 502 F C -0.521 175.285 175.800 0.011 0.000 1.104 502 F CA -1.140 56.866 58.000 0.010 0.000 1.126 502 F CB 0.551 39.557 39.000 0.011 0.000 1.145 502 F HN 0.201 nan 8.300 nan 0.000 0.541 503 L N 1.705 122.522 121.223 -0.677 0.000 2.622 503 L HA 0.643 4.982 4.340 -0.003 0.000 0.258 503 L C -1.752 174.896 176.870 -0.369 0.000 0.996 503 L CA -0.938 53.508 54.840 -0.657 0.000 0.858 503 L CB 2.190 43.493 42.059 -1.259 0.000 1.449 503 L HN 0.303 nan 8.230 nan 0.000 0.411 504 E N 1.221 121.281 120.200 -0.235 0.000 2.317 504 E HA 0.750 5.098 4.350 -0.003 0.000 0.270 504 E C -1.529 174.989 176.600 -0.137 0.000 0.885 504 E CA -0.922 55.384 56.400 -0.156 0.000 0.760 504 E CB 2.579 32.224 29.700 -0.092 0.000 1.227 504 E HN 0.486 nan 8.360 nan 0.000 0.434 505 E N 1.543 121.659 120.200 -0.140 0.000 2.263 505 E HA 0.237 4.585 4.350 -0.003 0.000 0.268 505 E C -1.106 175.321 176.600 -0.288 0.000 0.884 505 E CA -0.621 55.646 56.400 -0.223 0.000 0.766 505 E CB 2.339 31.878 29.700 -0.268 0.000 1.196 505 E HN 0.660 nan 8.360 nan 0.000 0.416 506 T N 0.823 115.186 114.554 -0.318 0.000 2.928 506 T HA 0.714 5.063 4.350 -0.003 0.000 0.284 506 T C -0.714 173.719 174.700 -0.444 0.000 1.008 506 T CA -0.290 61.678 62.100 -0.221 0.000 1.057 506 T CB 0.354 69.172 68.868 -0.083 0.000 1.018 506 T HN 0.269 nan 8.240 nan 0.000 0.493 507 F N 1.954 121.951 119.950 0.077 0.000 2.569 507 F HA 0.438 4.964 4.527 -0.002 0.000 0.312 507 F C 0.349 176.225 175.800 0.125 0.000 1.109 507 F CA -1.251 56.808 58.000 0.099 0.000 0.919 507 F CB 1.942 41.046 39.000 0.173 0.000 1.211 507 F HN 0.476 nan 8.300 nan 0.000 0.446 508 N N 3.642 122.498 118.700 0.260 0.000 2.497 508 N HA 0.213 4.951 4.740 -0.003 0.000 0.271 508 N C 1.232 176.927 175.510 0.309 0.000 1.142 508 N CA -0.038 53.147 53.050 0.225 0.000 0.965 508 N CB 1.399 39.980 38.487 0.157 0.000 1.077 508 N HN 0.702 nan 8.380 nan 0.000 0.462 509 L N 1.751 123.138 121.223 0.272 0.000 2.089 509 L HA -0.270 4.068 4.340 -0.003 0.000 0.213 509 L C 1.827 178.800 176.870 0.172 0.000 1.079 509 L CA 1.433 56.390 54.840 0.195 0.000 0.758 509 L CB -0.193 41.871 42.059 0.009 0.000 0.891 509 L HN 0.538 nan 8.230 nan 0.000 0.433 510 E N 0.295 120.678 120.200 0.305 0.000 2.055 510 E HA -0.264 4.085 4.350 -0.003 0.000 0.209 510 E C 2.151 178.854 176.600 0.172 0.000 1.036 510 E CA 2.057 58.630 56.400 0.289 0.000 0.849 510 E CB -0.293 29.544 29.700 0.229 0.000 0.767 510 E HN 0.531 nan 8.360 nan 0.000 0.461 511 S N -0.296 115.476 115.700 0.121 0.000 2.571 511 S HA -0.124 4.344 4.470 -0.003 0.000 0.245 511 S C 1.414 175.914 174.600 -0.166 0.000 0.976 511 S CA 0.513 58.710 58.200 -0.006 0.000 0.954 511 S CB -0.552 62.638 63.200 -0.016 0.000 0.756 511 S HN 0.172 nan 8.310 nan 0.000 0.535 512 F N 2.666 122.611 119.950 -0.007 0.000 2.802 512 F HA 0.078 4.601 4.527 -0.006 0.000 0.300 512 F C 2.353 178.131 175.800 -0.037 0.000 1.168 512 F CA 0.959 58.929 58.000 -0.049 0.000 1.433 512 F CB -0.276 38.659 39.000 -0.109 0.000 1.115 512 F HN 0.392 nan 8.300 nan 0.000 0.582 513 T N -4.172 110.442 114.554 0.100 0.000 2.971 513 T HA 0.312 4.660 4.350 -0.003 0.000 0.252 513 T C 2.122 176.849 174.700 0.046 0.000 1.022 513 T CA 0.494 62.639 62.100 0.074 0.000 0.980 513 T CB -0.141 68.780 68.868 0.088 0.000 1.044 513 T HN 0.080 nan 8.240 nan 0.000 0.501 514 A N 1.778 124.616 122.820 0.030 0.000 1.908 514 A HA 0.033 4.352 4.320 -0.003 0.000 0.218 514 A C 1.095 178.685 177.584 0.011 0.000 1.181 514 A CA 1.429 53.477 52.037 0.018 0.000 0.627 514 A CB -0.320 18.684 19.000 0.008 0.000 0.818 514 A HN 0.544 nan 8.150 nan 0.000 0.445 515 D N -2.943 117.459 120.400 0.002 0.000 2.947 515 D HA 0.261 4.899 4.640 -0.003 0.000 0.224 515 D C -2.450 173.858 176.300 0.013 0.000 1.230 515 D CA -1.431 52.572 54.000 0.005 0.000 0.871 515 D CB 1.866 42.664 40.800 -0.003 0.000 1.671 515 D HN -0.067 nan 8.370 nan 0.000 0.507 516 P HA -0.048 nan 4.420 nan 0.000 0.219 516 P C 0.741 178.064 177.300 0.038 0.000 1.150 516 P CA 0.987 64.106 63.100 0.033 0.000 0.814 516 P CB 0.933 32.650 31.700 0.029 0.000 0.787 517 E N -0.293 119.923 120.200 0.027 0.000 2.166 517 E HA 0.018 4.367 4.350 -0.003 0.000 0.192 517 E C 0.948 177.566 176.600 0.030 0.000 0.967 517 E CA 0.782 57.199 56.400 0.028 0.000 0.840 517 E CB 0.077 29.788 29.700 0.018 0.000 0.795 517 E HN 0.315 nan 8.360 nan 0.000 0.470 518 T N -2.686 111.879 114.554 0.019 0.000 2.916 518 T HA 0.635 4.984 4.350 -0.003 0.000 0.292 518 T C -0.892 173.798 174.700 -0.016 0.000 1.064 518 T CA -0.933 61.181 62.100 0.022 0.000 1.011 518 T CB 1.751 70.629 68.868 0.016 0.000 1.152 518 T HN -0.100 nan 8.240 nan 0.000 0.510 519 V N 1.046 120.946 119.914 -0.022 0.000 2.680 519 V HA 0.721 4.840 4.120 -0.003 0.000 0.309 519 V C -0.516 175.632 176.094 0.090 0.000 1.052 519 V CA -0.281 61.946 62.300 -0.123 0.000 0.908 519 V CB 2.219 33.730 31.823 -0.519 0.000 1.001 519 V HN 1.223 nan 8.190 nan 0.000 0.431 520 T N 4.621 119.227 114.554 0.087 0.000 2.859 520 T HA 0.494 4.842 4.350 -0.003 0.000 0.281 520 T C -0.060 174.794 174.700 0.256 0.000 1.005 520 T CA -0.071 62.121 62.100 0.153 0.000 1.025 520 T CB 1.333 70.219 68.868 0.029 0.000 0.977 520 T HN 1.046 nan 8.240 nan 0.000 0.458 521 S N 1.673 117.467 115.700 0.156 0.000 2.632 521 S HA 0.196 4.664 4.470 -0.003 0.000 0.271 521 S C 1.736 176.262 174.600 -0.125 0.000 1.260 521 S CA -0.279 57.801 58.200 -0.200 0.000 1.010 521 S CB 1.067 64.003 63.200 -0.439 0.000 0.965 521 S HN 0.703 nan 8.310 nan 0.000 0.534 522 T N 1.299 115.748 114.554 -0.174 0.000 2.718 522 T HA -0.191 4.158 4.350 -0.003 0.000 0.266 522 T C 1.408 176.061 174.700 -0.078 0.000 1.033 522 T CA 2.487 64.527 62.100 -0.100 0.000 1.151 522 T CB -1.361 67.441 68.868 -0.111 0.000 0.853 522 T HN 0.922 nan 8.240 nan 0.000 0.466 523 T N -0.642 113.857 114.554 -0.091 0.000 3.188 523 T HA 0.222 4.570 4.350 -0.003 0.000 0.250 523 T C 0.798 175.466 174.700 -0.053 0.000 1.077 523 T CA 0.493 62.559 62.100 -0.055 0.000 0.967 523 T CB -0.415 68.429 68.868 -0.039 0.000 1.006 523 T HN 0.511 nan 8.240 nan 0.000 0.552 524 N N 1.651 120.314 118.700 -0.062 0.000 2.776 524 N HA -0.158 4.580 4.740 -0.003 0.000 0.249 524 N C -1.420 174.021 175.510 -0.114 0.000 1.111 524 N CA 0.343 53.352 53.050 -0.068 0.000 0.711 524 N CB -1.790 36.664 38.487 -0.054 0.000 1.065 524 N HN 0.485 nan 8.380 nan 0.000 0.556 525 N N 0.122 118.732 118.700 -0.150 0.000 2.419 525 N HA 0.232 4.971 4.740 -0.003 0.000 0.277 525 N C -0.421 174.772 175.510 -0.529 0.000 1.006 525 N CA -0.160 52.668 53.050 -0.370 0.000 0.923 525 N CB 1.682 39.914 38.487 -0.425 0.000 1.140 525 N HN 0.312 nan 8.380 nan 0.000 0.488 526 T N 1.478 115.699 114.554 -0.554 0.000 2.799 526 T HA 0.572 4.921 4.350 -0.003 0.000 0.286 526 T C -1.010 173.394 174.700 -0.493 0.000 0.973 526 T CA -0.517 61.356 62.100 -0.379 0.000 1.035 526 T CB 0.236 69.005 68.868 -0.165 0.000 0.932 526 T HN 0.379 nan 8.240 nan 0.000 0.469 527 W N 3.148 124.504 121.300 0.093 0.000 2.736 527 W HA 0.609 5.266 4.660 -0.005 0.000 0.355 527 W C 0.277 176.818 176.519 0.037 0.000 1.102 527 W CA -1.243 56.151 57.345 0.082 0.000 1.164 527 W CB 1.175 30.718 29.460 0.139 0.000 1.422 527 W HN 0.508 nan 8.180 nan 0.000 0.572 528 K N 1.145 121.715 120.400 0.284 0.000 2.120 528 K HA 0.536 4.854 4.320 -0.003 0.000 0.245 528 K C -0.014 176.668 176.600 0.137 0.000 1.024 528 K CA -0.717 55.664 56.287 0.156 0.000 0.906 528 K CB 0.622 33.193 32.500 0.118 0.000 1.051 528 K HN 0.341 nan 8.250 nan 0.000 0.491 529 R N -0.450 120.103 120.500 0.089 0.000 2.758 529 R HA 0.195 4.533 4.340 -0.003 0.000 0.265 529 R C 0.974 177.320 176.300 0.075 0.000 1.016 529 R CA -0.640 55.510 56.100 0.083 0.000 1.040 529 R CB 1.048 31.397 30.300 0.082 0.000 1.152 529 R HN 0.767 nan 8.270 nan 0.000 0.503 530 C N 0.361 119.709 119.300 0.081 0.000 2.446 530 C HA 0.076 4.534 4.460 -0.003 0.000 0.277 530 C C 1.816 176.851 174.990 0.075 0.000 1.275 530 C CA 1.486 60.544 59.018 0.067 0.000 1.727 530 C CB -1.402 26.373 27.740 0.057 0.000 2.010 530 C HN 1.072 nan 8.230 nan 0.000 0.486 531 G N -0.680 108.184 108.800 0.107 0.000 2.267 531 G HA2 -0.285 3.673 3.960 -0.003 0.000 0.257 531 G HA3 -0.285 3.673 3.960 -0.003 0.000 0.257 531 G C 0.909 175.938 174.900 0.215 0.000 0.998 531 G CA 0.786 45.988 45.100 0.170 0.000 0.620 531 G HN 0.662 nan 8.290 nan 0.000 0.529 532 V N -0.439 119.550 119.914 0.124 0.000 2.922 532 V HA 0.189 4.307 4.120 -0.003 0.000 0.242 532 V C 2.415 178.567 176.094 0.097 0.000 1.094 532 V CA 2.412 64.767 62.300 0.091 0.000 1.106 532 V CB 0.625 32.497 31.823 0.082 0.000 0.799 532 V HN 0.368 nan 8.190 nan 0.000 0.474 533 T N -1.128 113.472 114.554 0.077 0.000 3.000 533 T HA 0.292 4.641 4.350 -0.003 0.000 0.248 533 T C 1.197 175.955 174.700 0.097 0.000 1.034 533 T CA 0.277 62.414 62.100 0.062 0.000 1.060 533 T CB 0.248 69.118 68.868 0.004 0.000 0.983 533 T HN 0.221 nan 8.240 nan 0.000 0.482 534 L N -0.419 120.870 121.223 0.109 0.000 5.051 534 L HA -0.170 4.168 4.340 -0.003 0.000 0.432 534 L C -0.150 176.823 176.870 0.172 0.000 1.055 534 L CA -0.231 54.688 54.840 0.132 0.000 1.095 534 L CB -1.561 40.579 42.059 0.135 0.000 1.957 534 L HN 0.233 nan 8.230 nan 0.000 0.727 535 L N 0.563 121.876 121.223 0.150 0.000 2.479 535 L HA 0.259 4.597 4.340 -0.003 0.000 0.270 535 L C -1.515 175.432 176.870 0.128 0.000 1.236 535 L CA -0.794 54.160 54.840 0.189 0.000 0.823 535 L CB -0.352 41.814 42.059 0.179 0.000 1.098 535 L HN -0.258 nan 8.230 nan 0.000 0.500 536 P HA 0.202 nan 4.420 nan 0.000 0.271 536 P C -0.810 176.493 177.300 0.005 0.000 1.218 536 P CA 0.051 63.105 63.100 -0.076 0.000 0.780 536 P CB 0.397 31.841 31.700 -0.425 0.000 0.901 537 I N 3.401 123.999 120.570 0.047 0.000 2.306 537 I HA 0.128 4.296 4.170 -0.003 0.000 0.288 537 I C 0.547 176.628 176.117 -0.059 0.000 1.036 537 I CA -0.316 61.006 61.300 0.037 0.000 1.221 537 I CB 0.853 38.910 38.000 0.094 0.000 1.385 537 I HN 0.199 nan 8.210 nan 0.000 0.472 538 L N 4.664 125.779 121.223 -0.181 0.000 2.693 538 L HA 0.238 4.576 4.340 -0.003 0.000 0.235 538 L C 0.668 177.452 176.870 -0.143 0.000 1.127 538 L CA 0.602 55.199 54.840 -0.405 0.000 0.914 538 L CB 0.204 42.009 42.059 -0.422 0.000 1.193 538 L HN 0.633 nan 8.230 nan 0.000 0.502 539 T N -3.576 110.966 114.554 -0.020 0.000 2.952 539 T HA 0.222 4.570 4.350 -0.003 0.000 0.305 539 T C 1.017 175.724 174.700 0.013 0.000 1.064 539 T CA -0.080 62.028 62.100 0.014 0.000 1.008 539 T CB 1.247 70.138 68.868 0.037 0.000 1.078 539 T HN -0.017 nan 8.240 nan 0.000 0.459 540 T N 2.234 116.750 114.554 -0.063 0.000 2.849 540 T HA -0.086 4.263 4.350 -0.003 0.000 0.270 540 T C 0.724 175.418 174.700 -0.011 0.000 1.066 540 T CA 1.473 63.527 62.100 -0.076 0.000 1.130 540 T CB -0.590 68.163 68.868 -0.192 0.000 0.864 540 T HN 0.766 nan 8.240 nan 0.000 0.481 541 H N 1.379 120.479 119.070 0.051 0.000 3.195 541 H HA 0.359 4.914 4.556 -0.003 0.000 0.241 541 H C 0.212 175.560 175.328 0.033 0.000 1.823 541 H CA -0.978 55.093 56.048 0.040 0.000 1.466 541 H CB -0.476 29.310 29.762 0.040 0.000 1.819 541 H HN 0.187 nan 8.280 nan 0.000 0.575 542 V N -1.151 118.849 119.914 0.145 0.000 3.113 542 V HA 0.515 4.634 4.120 -0.003 0.000 0.316 542 V C -0.284 175.850 176.094 0.065 0.000 1.125 542 V CA -1.281 61.071 62.300 0.086 0.000 1.026 542 V CB 2.625 34.487 31.823 0.064 0.000 1.080 542 V HN 0.263 nan 8.190 nan 0.000 0.444 543 K N 1.634 122.060 120.400 0.043 0.000 2.166 543 K HA 0.705 5.023 4.320 -0.003 0.000 0.245 543 K C -1.202 175.408 176.600 0.017 0.000 0.967 543 K CA -0.698 55.608 56.287 0.032 0.000 0.863 543 K CB 2.424 34.941 32.500 0.027 0.000 1.107 543 K HN 0.641 nan 8.250 nan 0.000 0.436 544 I N 1.068 121.643 120.570 0.009 0.000 2.498 544 I HA 0.131 4.300 4.170 -0.003 0.000 0.290 544 I C -0.121 175.980 176.117 -0.027 0.000 1.032 544 I CA -0.999 60.293 61.300 -0.013 0.000 1.073 544 I CB 1.988 39.984 38.000 -0.006 0.000 1.251 544 I HN 0.652 nan 8.210 nan 0.000 0.426 545 C N 8.231 127.493 119.300 -0.063 0.000 2.499 545 C HA 0.347 4.805 4.460 -0.003 0.000 0.386 545 C C -1.326 173.608 174.990 -0.094 0.000 1.293 545 C CA -1.182 57.788 59.018 -0.079 0.000 1.884 545 C CB 0.395 28.066 27.740 -0.115 0.000 2.509 545 C HN 0.591 nan 8.230 nan 0.000 0.566 546 P HA -0.026 nan 4.420 nan 0.000 0.229 546 P C 1.289 178.535 177.300 -0.089 0.000 1.160 546 P CA 0.784 63.861 63.100 -0.038 0.000 0.777 546 P CB 0.135 31.836 31.700 0.002 0.000 0.814 547 V N 0.138 119.874 119.914 -0.297 0.000 2.391 547 V HA -0.109 4.009 4.120 -0.003 0.000 0.237 547 V C 2.456 178.304 176.094 -0.411 0.000 1.046 547 V CA 2.221 64.095 62.300 -0.710 0.000 1.053 547 V CB -1.443 29.863 31.823 -0.862 0.000 0.704 547 V HN 0.195 nan 8.190 nan 0.000 0.475 548 S N -0.841 114.670 115.700 -0.316 0.000 2.481 548 S HA -0.129 4.340 4.470 -0.003 0.000 0.231 548 S C 1.300 175.764 174.600 -0.227 0.000 0.996 548 S CA 1.016 59.051 58.200 -0.275 0.000 0.942 548 S CB -0.222 62.732 63.200 -0.410 0.000 0.768 548 S HN 0.450 nan 8.310 nan 0.000 0.520 549 K N -0.603 119.688 120.400 -0.182 0.000 3.472 549 K HA -0.175 4.144 4.320 -0.003 0.000 0.315 549 K C 0.001 176.508 176.600 -0.155 0.000 1.320 549 K CA 1.083 57.296 56.287 -0.123 0.000 0.962 549 K CB -1.997 30.462 32.500 -0.067 0.000 1.251 549 K HN 0.615 nan 8.250 nan 0.000 0.443 550 Q N 0.888 120.523 119.800 -0.274 0.000 2.330 550 Q HA 0.153 4.491 4.340 -0.003 0.000 0.279 550 Q C -0.675 175.230 176.000 -0.158 0.000 1.024 550 Q CA 0.751 56.372 55.803 -0.302 0.000 0.900 550 Q CB 0.586 28.925 28.738 -0.666 0.000 1.221 550 Q HN 0.143 nan 8.270 nan 0.000 0.396 551 R N 1.852 122.302 120.500 -0.082 0.000 2.255 551 R HA 0.491 4.829 4.340 -0.003 0.000 0.326 551 R C -1.128 175.173 176.300 0.002 0.000 0.986 551 R CA -0.565 55.521 56.100 -0.024 0.000 0.847 551 R CB 1.330 31.633 30.300 0.005 0.000 1.111 551 R HN 0.354 nan 8.270 nan 0.000 0.452 552 V N 5.051 124.972 119.914 0.013 0.000 2.472 552 V HA 0.320 4.438 4.120 -0.003 0.000 0.290 552 V C 0.635 176.743 176.094 0.023 0.000 1.037 552 V CA -0.852 61.464 62.300 0.027 0.000 0.908 552 V CB 1.706 33.551 31.823 0.036 0.000 0.985 552 V HN 0.668 nan 8.190 nan 0.000 0.454 553 I N 3.331 123.905 120.570 0.007 0.000 2.668 553 I HA 0.016 4.184 4.170 -0.003 0.000 0.285 553 I C 0.488 176.598 176.117 -0.013 0.000 1.168 553 I CA 0.362 61.661 61.300 -0.002 0.000 1.424 553 I CB 0.284 38.255 38.000 -0.047 0.000 1.377 553 I HN 0.616 nan 8.210 nan 0.000 0.560 554 D N 7.193 127.606 120.400 0.023 0.000 2.422 554 D HA 0.082 4.720 4.640 -0.003 0.000 0.227 554 D C 0.844 177.140 176.300 -0.006 0.000 1.190 554 D CA 0.108 54.113 54.000 0.007 0.000 0.905 554 D CB 0.735 41.548 40.800 0.020 0.000 1.034 554 D HN 0.481 nan 8.370 nan 0.000 0.507 555 I N 3.541 124.085 120.570 -0.044 0.000 2.315 555 I HA -0.213 3.955 4.170 -0.003 0.000 0.248 555 I C 1.805 177.921 176.117 -0.002 0.000 1.117 555 I CA 0.900 62.176 61.300 -0.040 0.000 1.404 555 I CB 0.263 38.197 38.000 -0.109 0.000 1.071 555 I HN 0.262 nan 8.210 nan 0.000 0.419 556 K N 0.315 120.702 120.400 -0.021 0.000 2.442 556 K HA -0.093 4.226 4.320 -0.003 0.000 0.198 556 K C 1.190 177.769 176.600 -0.034 0.000 1.044 556 K CA 0.674 56.947 56.287 -0.024 0.000 0.948 556 K CB -0.016 32.465 32.500 -0.032 0.000 0.762 556 K HN 0.300 nan 8.250 nan 0.000 0.472 557 R N 0.604 121.081 120.500 -0.039 0.000 2.509 557 R HA 0.064 4.403 4.340 -0.003 0.000 0.300 557 R C -0.225 176.084 176.300 0.015 0.000 0.985 557 R CA 0.120 56.177 56.100 -0.072 0.000 1.092 557 R CB 0.369 30.538 30.300 -0.219 0.000 1.237 557 R HN 0.037 nan 8.270 nan 0.000 0.546 558 D N 1.099 121.529 120.400 0.049 0.000 2.590 558 D HA 0.097 4.735 4.640 -0.003 0.000 0.280 558 D C 0.146 176.480 176.300 0.057 0.000 1.197 558 D CA -0.242 53.810 54.000 0.086 0.000 0.967 558 D CB 0.519 41.423 40.800 0.173 0.000 0.987 558 D HN -0.151 nan 8.370 nan 0.000 0.508 559 D N 0.982 121.403 120.400 0.035 0.000 2.221 559 D HA -0.126 4.512 4.640 -0.003 0.000 0.204 559 D C 1.958 178.256 176.300 -0.003 0.000 0.982 559 D CA 0.749 54.760 54.000 0.019 0.000 0.857 559 D CB 0.417 41.230 40.800 0.022 0.000 0.934 559 D HN 0.445 nan 8.370 nan 0.000 0.475 560 L N -0.277 120.939 121.223 -0.012 0.000 2.162 560 L HA 0.029 4.367 4.340 -0.003 0.000 0.205 560 L C 0.563 177.383 176.870 -0.084 0.000 1.086 560 L CA 0.479 55.302 54.840 -0.028 0.000 0.778 560 L CB 0.053 42.108 42.059 -0.006 0.000 0.928 560 L HN -0.082 nan 8.230 nan 0.000 0.446 561 N N 0.613 119.186 118.700 -0.212 0.000 2.421 561 N HA 0.059 4.797 4.740 -0.003 0.000 0.285 561 N C -0.880 174.229 175.510 -0.668 0.000 1.027 561 N CA -0.190 52.595 53.050 -0.442 0.000 0.918 561 N CB 1.534 39.540 38.487 -0.803 0.000 1.152 561 N HN -0.075 nan 8.380 nan 0.000 0.485 562 D N 2.461 122.682 120.400 -0.299 0.000 2.619 562 D HA 0.041 4.679 4.640 -0.003 0.000 0.224 562 D C -0.534 175.691 176.300 -0.125 0.000 1.133 562 D CA -0.218 53.701 54.000 -0.134 0.000 1.017 562 D CB -0.604 40.242 40.800 0.077 0.000 1.077 562 D HN 0.332 nan 8.370 nan 0.000 0.503 563 Y N 0.716 120.907 120.300 -0.180 0.000 2.526 563 Y HA 0.312 4.861 4.550 -0.003 0.000 0.330 563 Y C 1.716 177.637 175.900 0.034 0.000 1.156 563 Y CA -0.303 57.696 58.100 -0.169 0.000 1.419 563 Y CB 0.873 39.192 38.460 -0.236 0.000 1.250 563 Y HN 0.250 nan 8.280 nan 0.000 0.540 564 G N 3.610 112.556 108.800 0.243 0.000 2.572 564 G HA2 -0.004 3.955 3.960 -0.003 0.000 0.261 564 G HA3 -0.004 3.955 3.960 -0.003 0.000 0.261 564 G C 0.841 175.821 174.900 0.134 0.000 1.197 564 G CA -0.464 44.739 45.100 0.173 0.000 0.870 564 G HN 1.092 nan 8.290 nan 0.000 0.548 565 W N 1.121 122.517 121.300 0.160 0.000 2.255 565 W HA -0.308 4.351 4.660 -0.002 0.000 0.318 565 W C 1.437 178.084 176.519 0.212 0.000 1.277 565 W CA 1.496 58.938 57.345 0.162 0.000 1.286 565 W CB -0.831 28.702 29.460 0.121 0.000 1.132 565 W HN 0.383 nan 8.180 nan 0.000 0.504 566 F N 2.141 121.553 119.950 -0.896 0.000 2.123 566 F HA -0.034 4.490 4.527 -0.005 0.000 0.289 566 F C 2.990 178.656 175.800 -0.223 0.000 1.099 566 F CA 2.899 60.264 58.000 -1.058 0.000 1.234 566 F CB -1.026 36.950 39.000 -1.706 0.000 1.034 566 F HN -0.221 nan 8.300 nan 0.000 0.479 567 T N 0.684 115.191 114.554 -0.078 0.000 2.759 567 T HA -0.224 4.124 4.350 -0.003 0.000 0.269 567 T C 2.156 176.786 174.700 -0.116 0.000 1.042 567 T CA 1.841 63.910 62.100 -0.051 0.000 1.140 567 T CB -0.303 68.624 68.868 0.099 0.000 0.864 567 T HN 0.350 nan 8.240 nan 0.000 0.455 568 R N -0.051 120.439 120.500 -0.016 0.000 2.052 568 R HA 0.070 4.408 4.340 -0.003 0.000 0.226 568 R C 2.673 178.968 176.300 -0.007 0.000 1.145 568 R CA 1.619 57.701 56.100 -0.030 0.000 0.952 568 R CB -1.054 29.305 30.300 0.098 0.000 0.847 568 R HN 0.347 nan 8.270 nan 0.000 0.431 569 G N 1.606 110.480 108.800 0.123 0.000 2.550 569 G HA2 -0.277 3.681 3.960 -0.003 0.000 0.222 569 G HA3 -0.277 3.681 3.960 -0.003 0.000 0.222 569 G C 1.436 176.288 174.900 -0.079 0.000 1.113 569 G CA 1.225 46.398 45.100 0.122 0.000 0.748 569 G HN 0.285 nan 8.290 nan 0.000 0.585 570 L N -0.597 120.601 121.223 -0.043 0.000 2.068 570 L HA 0.120 4.458 4.340 -0.003 0.000 0.204 570 L C 2.866 179.722 176.870 -0.024 0.000 1.076 570 L CA 0.445 55.263 54.840 -0.037 0.000 0.753 570 L CB -0.311 41.739 42.059 -0.014 0.000 0.910 570 L HN 0.176 nan 8.230 nan 0.000 0.439 571 L N -0.632 120.535 121.223 -0.094 0.000 2.217 571 L HA -0.147 4.191 4.340 -0.003 0.000 0.211 571 L C 2.480 179.286 176.870 -0.107 0.000 1.107 571 L CA 0.974 55.746 54.840 -0.115 0.000 0.783 571 L CB -0.376 41.519 42.059 -0.273 0.000 0.919 571 L HN 0.317 nan 8.230 nan 0.000 0.442 572 E N -0.039 120.084 120.200 -0.129 0.000 2.008 572 E HA -0.234 4.114 4.350 -0.003 0.000 0.191 572 E C 2.172 178.655 176.600 -0.195 0.000 0.986 572 E CA 0.775 57.100 56.400 -0.125 0.000 0.807 572 E CB -0.130 29.508 29.700 -0.102 0.000 0.766 572 E HN 0.159 nan 8.360 nan 0.000 0.450 573 R N 0.936 121.237 120.500 -0.332 0.000 2.103 573 R HA -0.140 4.198 4.340 -0.003 0.000 0.242 573 R C 1.081 176.921 176.300 -0.767 0.000 1.142 573 R CA 1.500 57.226 56.100 -0.624 0.000 0.960 573 R CB -0.480 29.261 30.300 -0.931 0.000 0.858 573 R HN 0.133 nan 8.270 nan 0.000 0.439 574 F N -0.267 119.631 119.950 -0.087 0.000 2.837 574 F HA 0.291 4.819 4.527 0.001 0.000 0.298 574 F C 1.129 176.894 175.800 -0.058 0.000 1.161 574 F CA -0.426 57.529 58.000 -0.074 0.000 1.353 574 F CB -0.092 38.861 39.000 -0.079 0.000 0.951 574 F HN 0.076 nan 8.300 nan 0.000 0.508 575 N N 0.962 119.667 118.700 0.009 0.000 2.309 575 N HA -0.138 4.601 4.740 -0.003 0.000 0.182 575 N C 1.376 176.900 175.510 0.023 0.000 1.018 575 N CA 1.540 54.593 53.050 0.005 0.000 0.876 575 N CB 0.181 38.648 38.487 -0.032 0.000 0.972 575 N HN 0.397 nan 8.380 nan 0.000 0.434 576 E N -1.251 118.966 120.200 0.029 0.000 2.453 576 E HA 0.216 4.564 4.350 -0.003 0.000 0.211 576 E C -0.245 176.387 176.600 0.053 0.000 0.897 576 E CA -0.127 56.293 56.400 0.033 0.000 1.063 576 E CB 1.352 31.064 29.700 0.020 0.000 1.080 576 E HN 0.224 nan 8.360 nan 0.000 0.512 577 I N 1.335 121.960 120.570 0.092 0.000 2.441 577 I HA 0.176 4.344 4.170 -0.003 0.000 0.295 577 I C -0.336 175.841 176.117 0.099 0.000 0.994 577 I CA -0.575 60.783 61.300 0.096 0.000 1.144 577 I CB 1.948 40.007 38.000 0.099 0.000 1.314 577 I HN -0.059 nan 8.210 nan 0.000 0.445 578 S N 4.762 120.485 115.700 0.038 0.000 2.528 578 S HA 0.135 4.603 4.470 -0.003 0.000 0.277 578 S C 1.086 175.631 174.600 -0.091 0.000 1.297 578 S CA -0.742 57.468 58.200 0.015 0.000 1.052 578 S CB 1.049 64.263 63.200 0.023 0.000 0.917 578 S HN 0.447 nan 8.310 nan 0.000 0.492 579 V N 4.587 124.346 119.914 -0.258 0.000 2.667 579 V HA -0.027 4.091 4.120 -0.003 0.000 0.252 579 V C 1.547 177.347 176.094 -0.491 0.000 1.065 579 V CA 1.040 62.950 62.300 -0.651 0.000 1.083 579 V CB -1.689 29.374 31.823 -1.266 0.000 0.692 579 V HN 0.911 nan 8.190 nan 0.000 0.468 580 Y N 1.087 121.224 120.300 -0.271 0.000 2.163 580 Y HA -0.079 4.467 4.550 -0.007 0.000 0.288 580 Y C 2.411 178.226 175.900 -0.141 0.000 1.136 580 Y CA 1.829 59.813 58.100 -0.192 0.000 1.147 580 Y CB -0.591 37.772 38.460 -0.161 0.000 0.987 580 Y HN 0.416 nan 8.280 nan 0.000 0.509 581 C N -2.469 116.865 119.300 0.056 0.000 3.785 581 C HA 0.627 5.085 4.460 -0.003 0.000 0.312 581 C C 1.671 176.749 174.990 0.146 0.000 1.566 581 C CA -0.411 58.650 59.018 0.072 0.000 1.837 581 C CB 0.234 27.970 27.740 -0.006 0.000 2.826 581 C HN 0.715 nan 8.230 nan 0.000 0.667 582 G N 2.825 111.666 108.800 0.068 0.000 2.198 582 G HA2 -0.223 3.736 3.960 -0.003 0.000 0.260 582 G HA3 -0.223 3.736 3.960 -0.003 0.000 0.260 582 G C 0.070 174.973 174.900 0.005 0.000 1.025 582 G CA 0.875 46.012 45.100 0.061 0.000 0.769 582 G HN 0.726 nan 8.290 nan 0.000 0.507 583 T N -1.667 112.886 114.554 -0.001 0.000 2.847 583 T HA 0.678 5.026 4.350 -0.003 0.000 0.279 583 T C 0.686 175.382 174.700 -0.007 0.000 0.984 583 T CA 0.249 62.335 62.100 -0.024 0.000 0.988 583 T CB 1.723 70.573 68.868 -0.030 0.000 1.040 583 T HN 1.188 nan 8.240 nan 0.000 0.528 584 T N -0.032 114.522 114.554 0.000 0.000 2.882 584 T HA 0.549 4.897 4.350 -0.003 0.000 0.287 584 T C 0.110 174.820 174.700 0.017 0.000 0.992 584 T CA -1.013 61.096 62.100 0.016 0.000 1.076 584 T CB 0.097 68.981 68.868 0.025 0.000 0.961 584 T HN 0.541 nan 8.240 nan 0.000 0.490 585 L N 2.302 123.539 121.223 0.022 0.000 2.417 585 L HA 0.383 4.721 4.340 -0.003 0.000 0.268 585 L C 0.764 177.648 176.870 0.023 0.000 1.158 585 L CA -0.425 54.426 54.840 0.018 0.000 0.819 585 L CB 0.427 42.501 42.059 0.024 0.000 1.112 585 L HN 0.721 nan 8.230 nan 0.000 0.458 586 E N 1.523 121.736 120.200 0.022 0.000 2.166 586 E HA 0.350 4.699 4.350 -0.003 0.000 0.275 586 E C -1.051 175.567 176.600 0.031 0.000 0.941 586 E CA -0.873 55.545 56.400 0.029 0.000 0.784 586 E CB 2.242 31.960 29.700 0.030 0.000 1.115 586 E HN 0.225 nan 8.360 nan 0.000 0.399 587 V N 4.572 124.507 119.914 0.035 0.000 2.521 587 V HA 0.018 4.136 4.120 -0.003 0.000 0.286 587 V C 0.548 176.669 176.094 0.045 0.000 1.034 587 V CA -0.068 62.256 62.300 0.041 0.000 1.045 587 V CB -0.294 31.552 31.823 0.038 0.000 0.974 587 V HN 0.694 nan 8.190 nan 0.000 0.480 588 M N 0.000 119.631 119.600 0.052 0.000 2.572 588 M HA 0.000 4.478 4.480 -0.003 0.000 0.227 588 M CA 0.000 55.327 55.300 0.044 0.000 0.988 588 M CB 0.000 32.625 32.600 0.042 0.000 1.302 588 M HN 0.000 nan 8.290 nan 0.000 0.411