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 1f9d_1_A DATA FIRST_RESID 1 DATA SEQUENCE ASSPANKVYQ DRFESMYSKI KDPANGYFSE QGIPYHSIET LMVEAPDYGH DATA SEQUENCE VTTSQAMSYY MWLEAMHGRF SGDFTGFDKS WSVTEQYLIP TEKDQPNTSM DATA SEQUENCE SRYDANKPAT YAPEFQDPSK YPSPLDTSQP VGRDPINSQL TSAYGTSMLY DATA SEQUENCE GMHWILDVDN WYGFGARADG TSKPSYINTF QRGEQESTWE TIPQPCWDEH DATA SEQUENCE KFGGQYGFLD LFTKDTGTPA KQFKYTNAPD ADARAVQATY WADQWAKEQG DATA SEQUENCE KSVSTSVGKA TKMGDYLRYS FFDKYFRKIG QPSQAGTGYD AAHYLLSWYY DATA SEQUENCE AWGGGIDSTW SWIIGSSHNH FGYQNPFAAW VLSTDANFKP KSSNGASDWA DATA SEQUENCE KSLDRQLEFY QWLQSAEGAI AGGATNSWNG RYEAVPSGTS TFYGMGYVEN DATA SEQUENCE PVYADPGSNT WFGMQVWSMQ RVAELYYKTG DARAKKLLDK WAKWINGEIK DATA SEQUENCE FNADGTFQIP STIDWEGQPD TWNPTQGYTG NANLHVKVVN YGTDLGCASS DATA SEQUENCE LANTLTYYAA KSGDETSRQN AQKLLDAMWN NYSDSKGIST VEQRGDYHRF DATA SEQUENCE LDQEVFVPAG WTGKMPNGDV IKSGVKFIDI RSKYKQDPEW QTMVAALQAG DATA SEQUENCE QVPTQRLHRF WAQSEFAVAN GVYAILFPD VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.608 177.584 0.039 0.000 1.274 1 A CA 0.000 52.056 52.037 0.032 0.000 0.836 1 A CB 0.000 19.014 19.000 0.024 0.000 0.831 2 S N 1.389 117.112 115.700 0.038 0.000 2.580 2 S HA 0.546 5.016 4.470 -0.000 0.000 0.274 2 S C 1.019 175.631 174.600 0.020 0.000 1.329 2 S CA 0.193 58.415 58.200 0.036 0.000 1.036 2 S CB 0.806 64.007 63.200 0.001 0.000 0.919 2 S HN 1.535 nan 8.310 nan 0.000 0.515 3 S N 2.736 118.450 115.700 0.024 0.000 2.580 3 S HA 0.247 4.716 4.470 -0.000 0.000 0.266 3 S C -2.617 171.982 174.600 -0.000 0.000 1.354 3 S CA -1.012 57.195 58.200 0.012 0.000 1.008 3 S CB -0.889 62.319 63.200 0.014 0.000 0.898 3 S HN 0.414 nan 8.310 nan 0.000 0.555 4 P HA 0.502 nan 4.420 nan 0.000 0.271 4 P C -1.056 176.242 177.300 -0.004 0.000 1.218 4 P CA -0.299 62.799 63.100 -0.002 0.000 0.780 4 P CB 0.528 32.225 31.700 -0.005 0.000 0.901 5 A N 1.976 124.802 122.820 0.010 0.000 2.380 5 A HA 0.425 4.745 4.320 -0.000 0.000 0.315 5 A C -0.193 177.388 177.584 -0.005 0.000 1.101 5 A CA -0.715 51.333 52.037 0.018 0.000 0.771 5 A CB 0.737 19.809 19.000 0.119 0.000 1.287 5 A HN 0.550 nan 8.150 nan 0.000 0.436 6 N N 0.777 119.487 118.700 0.017 0.000 2.434 6 N HA -0.060 4.680 4.740 -0.000 0.000 0.268 6 N C 0.828 176.333 175.510 -0.009 0.000 1.256 6 N CA 0.237 53.321 53.050 0.057 0.000 0.914 6 N CB 1.039 39.643 38.487 0.195 0.000 1.088 6 N HN 0.683 nan 8.380 nan 0.000 0.478 7 K N 3.810 124.178 120.400 -0.053 0.000 2.063 7 K HA -0.093 4.227 4.320 -0.000 0.000 0.208 7 K C 1.535 178.021 176.600 -0.190 0.000 1.048 7 K CA 1.333 57.548 56.287 -0.121 0.000 0.928 7 K CB -0.411 32.032 32.500 -0.094 0.000 0.713 7 K HN 0.424 nan 8.250 nan 0.000 0.442 8 V N 0.176 119.961 119.914 -0.214 0.000 2.255 8 V HA -0.266 3.853 4.120 -0.000 0.000 0.247 8 V C 1.970 177.697 176.094 -0.612 0.000 1.051 8 V CA 2.082 64.119 62.300 -0.438 0.000 1.018 8 V CB -0.667 30.812 31.823 -0.574 0.000 0.641 8 V HN 0.284 nan 8.190 nan 0.000 0.445 9 Y N -0.136 120.034 120.300 -0.217 0.000 2.395 9 Y HA -0.127 4.422 4.550 -0.000 0.000 0.293 9 Y C 2.614 178.341 175.900 -0.289 0.000 1.123 9 Y CA 1.376 59.328 58.100 -0.248 0.000 1.227 9 Y CB -0.391 38.015 38.460 -0.089 0.000 1.012 9 Y HN 0.277 nan 8.280 nan 0.000 0.552 10 Q N 0.576 120.218 119.800 -0.263 0.000 2.079 10 Q HA -0.201 4.139 4.340 -0.000 0.000 0.200 10 Q C 1.292 177.062 176.000 -0.384 0.000 0.974 10 Q CA 1.841 57.295 55.803 -0.583 0.000 0.840 10 Q CB -0.020 28.274 28.738 -0.741 0.000 0.898 10 Q HN 0.372 nan 8.270 nan 0.000 0.430 11 D N 0.140 120.350 120.400 -0.316 0.000 2.149 11 D HA -0.153 4.487 4.640 -0.000 0.000 0.198 11 D C 1.943 178.088 176.300 -0.258 0.000 0.990 11 D CA 1.052 54.905 54.000 -0.245 0.000 0.839 11 D CB -0.091 40.567 40.800 -0.237 0.000 0.948 11 D HN 0.291 nan 8.370 nan 0.000 0.460 12 R N -0.446 119.797 120.500 -0.428 0.000 2.092 12 R HA -0.084 4.255 4.340 -0.000 0.000 0.231 12 R C 2.278 178.460 176.300 -0.196 0.000 1.119 12 R CA 0.602 56.362 56.100 -0.566 0.000 0.970 12 R CB -0.399 29.353 30.300 -0.914 0.000 0.864 12 R HN 0.205 nan 8.270 nan 0.000 0.440 13 F N 2.278 122.088 119.950 -0.234 0.000 2.075 13 F HA -0.146 4.381 4.527 -0.000 0.000 0.297 13 F C 1.893 177.700 175.800 0.012 0.000 1.113 13 F CA 1.526 59.464 58.000 -0.104 0.000 1.218 13 F CB -0.134 38.814 39.000 -0.085 0.000 0.984 13 F HN -0.079 nan 8.300 nan 0.000 0.472 14 E N -0.441 119.697 120.200 -0.103 0.000 2.118 14 E HA -0.245 4.105 4.350 -0.000 0.000 0.195 14 E C 2.375 178.946 176.600 -0.049 0.000 0.992 14 E CA 1.386 57.742 56.400 -0.073 0.000 0.804 14 E CB -0.373 29.339 29.700 0.019 0.000 0.741 14 E HN 0.424 nan 8.360 nan 0.000 0.458 15 S N -0.015 115.681 115.700 -0.007 0.000 2.355 15 S HA -0.130 4.340 4.470 -0.000 0.000 0.222 15 S C 1.957 176.602 174.600 0.076 0.000 1.031 15 S CA 0.841 59.101 58.200 0.101 0.000 0.993 15 S CB 0.030 63.403 63.200 0.289 0.000 0.859 15 S HN 0.111 nan 8.310 nan 0.000 0.453 16 M N 0.152 119.777 119.600 0.042 0.000 2.117 16 M HA -0.047 4.433 4.480 -0.000 0.000 0.262 16 M C 2.002 178.230 176.300 -0.121 0.000 1.065 16 M CA 1.434 56.740 55.300 0.011 0.000 1.114 16 M CB -1.518 31.091 32.600 0.015 0.000 1.361 16 M HN 0.570 nan 8.290 nan 0.000 0.408 17 Y N 0.829 120.880 120.300 -0.416 0.000 2.165 17 Y HA -0.229 4.321 4.550 -0.000 0.000 0.286 17 Y C 2.536 178.332 175.900 -0.174 0.000 1.155 17 Y CA 2.063 59.936 58.100 -0.378 0.000 1.164 17 Y CB -0.259 37.874 38.460 -0.545 0.000 0.978 17 Y HN 0.186 nan 8.280 nan 0.000 0.513 18 S N -0.108 115.566 115.700 -0.044 0.000 2.383 18 S HA -0.152 4.317 4.470 -0.000 0.000 0.227 18 S C 1.854 176.419 174.600 -0.059 0.000 1.026 18 S CA 1.412 59.585 58.200 -0.044 0.000 0.981 18 S CB -0.178 63.046 63.200 0.039 0.000 0.818 18 S HN 0.442 nan 8.310 nan 0.000 0.472 19 K N 0.727 121.113 120.400 -0.023 0.000 2.097 19 K HA 0.080 4.400 4.320 -0.000 0.000 0.205 19 K C 1.901 178.541 176.600 0.066 0.000 1.050 19 K CA 0.994 57.303 56.287 0.037 0.000 0.938 19 K CB -0.233 32.307 32.500 0.068 0.000 0.718 19 K HN 0.330 nan 8.250 nan 0.000 0.442 20 I N 1.167 121.675 120.570 -0.103 0.000 2.252 20 I HA -0.233 3.936 4.170 -0.000 0.000 0.245 20 I C 1.784 177.946 176.117 0.075 0.000 1.102 20 I CA 1.067 62.233 61.300 -0.222 0.000 1.385 20 I CB -0.014 37.752 38.000 -0.391 0.000 1.064 20 I HN 0.013 nan 8.210 nan 0.000 0.414 21 K N 0.172 120.489 120.400 -0.138 0.000 2.400 21 K HA 0.018 4.338 4.320 -0.000 0.000 0.194 21 K C 0.262 176.813 176.600 -0.081 0.000 1.033 21 K CA 0.190 56.364 56.287 -0.189 0.000 1.021 21 K CB -0.580 31.630 32.500 -0.483 0.000 0.808 21 K HN 0.166 nan 8.250 nan 0.000 0.505 22 D N 2.469 122.869 120.400 0.000 0.000 2.389 22 D HA -0.004 4.636 4.640 -0.000 0.000 0.263 22 D C -1.733 174.597 176.300 0.049 0.000 1.255 22 D CA -1.797 52.215 54.000 0.019 0.000 0.914 22 D CB 1.264 42.085 40.800 0.035 0.000 1.116 22 D HN -0.107 nan 8.370 nan 0.000 0.502 23 P HA -0.147 nan 4.420 nan 0.000 0.217 23 P C 0.836 178.150 177.300 0.023 0.000 1.148 23 P CA 1.460 64.570 63.100 0.016 0.000 0.828 23 P CB 0.186 31.881 31.700 -0.008 0.000 0.783 24 A N -0.903 121.924 122.820 0.012 0.000 2.066 24 A HA -0.128 4.192 4.320 -0.000 0.000 0.218 24 A C 1.974 179.546 177.584 -0.020 0.000 1.157 24 A CA 1.297 53.333 52.037 -0.003 0.000 0.670 24 A CB -0.970 18.026 19.000 -0.007 0.000 0.804 24 A HN 0.123 nan 8.150 nan 0.000 0.453 25 N N -0.462 118.233 118.700 -0.008 0.000 2.416 25 N HA 0.075 4.815 4.740 -0.000 0.000 0.177 25 N C 1.194 176.607 175.510 -0.162 0.000 1.036 25 N CA 1.082 54.082 53.050 -0.084 0.000 0.901 25 N CB -0.069 38.416 38.487 -0.003 0.000 0.976 25 N HN 0.588 nan 8.380 nan 0.000 0.444 26 G N 0.322 109.107 108.800 -0.026 0.000 2.221 26 G HA2 -0.315 3.645 3.960 -0.000 0.000 0.265 26 G HA3 -0.315 3.645 3.960 -0.000 0.000 0.265 26 G C 0.380 175.283 174.900 0.005 0.000 1.041 26 G CA 0.283 45.385 45.100 0.003 0.000 0.807 26 G HN 0.374 nan 8.290 nan 0.000 0.502 27 Y N -1.269 119.078 120.300 0.079 0.000 2.457 27 Y HA 0.395 4.944 4.550 -0.000 0.000 0.292 27 Y C 1.394 177.013 175.900 -0.467 0.000 1.125 27 Y CA 0.729 58.786 58.100 -0.072 0.000 1.254 27 Y CB 0.163 38.602 38.460 -0.036 0.000 1.012 27 Y HN 0.329 nan 8.280 nan 0.000 0.555 28 F N -1.072 118.769 119.950 -0.182 0.000 2.538 28 F HA 0.397 4.924 4.527 -0.000 0.000 0.325 28 F C 0.637 176.061 175.800 -0.627 0.000 1.066 28 F CA -1.689 55.997 58.000 -0.524 0.000 0.946 28 F CB 0.970 39.749 39.000 -0.368 0.000 1.199 28 F HN -0.343 nan 8.300 nan 0.000 0.473 29 S N 0.075 115.338 115.700 -0.728 0.000 2.641 29 S HA 0.146 4.616 4.470 -0.000 0.000 0.261 29 S C 1.047 175.545 174.600 -0.170 0.000 1.257 29 S CA -0.090 57.832 58.200 -0.463 0.000 0.983 29 S CB 0.693 63.600 63.200 -0.488 0.000 0.990 29 S HN 0.827 nan 8.310 nan 0.000 0.572 30 E N -0.151 120.000 120.200 -0.082 0.000 2.268 30 E HA -0.211 4.138 4.350 -0.000 0.000 0.195 30 E C 1.499 178.059 176.600 -0.067 0.000 0.995 30 E CA 0.990 57.360 56.400 -0.050 0.000 0.836 30 E CB -0.415 29.276 29.700 -0.016 0.000 0.763 30 E HN 0.780 nan 8.360 nan 0.000 0.491 31 Q N 0.063 119.790 119.800 -0.121 0.000 2.403 31 Q HA 0.123 4.463 4.340 -0.000 0.000 0.203 31 Q C 0.710 176.659 176.000 -0.086 0.000 0.932 31 Q CA 0.369 56.101 55.803 -0.119 0.000 0.945 31 Q CB 0.685 29.250 28.738 -0.287 0.000 1.045 31 Q HN 0.568 nan 8.270 nan 0.000 0.511 32 G N 1.197 109.939 108.800 -0.097 0.000 2.141 32 G HA2 -0.248 3.712 3.960 -0.000 0.000 0.242 32 G HA3 -0.248 3.712 3.960 -0.000 0.000 0.242 32 G C 0.039 174.948 174.900 0.016 0.000 0.982 32 G CA -0.281 44.794 45.100 -0.041 0.000 0.662 32 G HN 0.303 nan 8.290 nan 0.000 0.527 33 I N 2.588 123.056 120.570 -0.170 0.000 2.365 33 I HA 0.327 4.496 4.170 -0.000 0.000 0.291 33 I C -1.668 174.100 176.117 -0.581 0.000 1.004 33 I CA -2.443 58.681 61.300 -0.292 0.000 1.311 33 I CB 1.605 39.372 38.000 -0.388 0.000 1.401 33 I HN -0.081 nan 8.210 nan 0.000 0.491 34 P HA 0.122 nan 4.420 nan 0.000 0.279 34 P C -1.296 175.470 177.300 -0.890 0.000 1.239 34 P CA -0.074 62.170 63.100 -1.426 0.000 0.789 34 P CB 0.584 30.950 31.700 -2.223 0.000 0.933 35 Y N 0.646 120.574 120.300 -0.620 0.000 2.298 35 Y HA 0.098 4.648 4.550 -0.000 0.000 0.329 35 Y C 2.389 178.199 175.900 -0.149 0.000 1.293 35 Y CA 0.118 58.007 58.100 -0.351 0.000 1.388 35 Y CB -0.111 38.093 38.460 -0.428 0.000 1.309 35 Y HN 0.523 nan 8.280 nan 0.000 0.544 36 H N 0.180 119.314 119.070 0.106 0.000 2.387 36 H HA 0.002 4.557 4.556 -0.000 0.000 0.299 36 H C -0.127 175.333 175.328 0.220 0.000 1.090 36 H CA 1.220 57.370 56.048 0.169 0.000 1.332 36 H CB 0.261 30.105 29.762 0.135 0.000 1.386 36 H HN 0.465 nan 8.280 nan 0.000 0.516 37 S N -2.159 113.639 115.700 0.165 0.000 2.547 37 S HA 0.240 4.710 4.470 -0.000 0.000 0.270 37 S C 0.742 175.407 174.600 0.109 0.000 1.150 37 S CA -0.462 57.803 58.200 0.110 0.000 0.850 37 S CB 0.481 63.728 63.200 0.079 0.000 1.118 37 S HN 0.166 nan 8.310 nan 0.000 0.461 38 I N 0.690 121.284 120.570 0.040 0.000 2.179 38 I HA -0.113 4.057 4.170 -0.000 0.000 0.242 38 I C 0.604 176.738 176.117 0.027 0.000 1.088 38 I CA 1.245 62.522 61.300 -0.038 0.000 1.357 38 I CB -0.345 37.499 38.000 -0.260 0.000 1.051 38 I HN 0.662 nan 8.210 nan 0.000 0.409 39 E N 0.909 121.101 120.200 -0.012 0.000 2.384 39 E HA -0.020 4.330 4.350 -0.000 0.000 0.266 39 E C 1.230 177.705 176.600 -0.208 0.000 1.012 39 E CA 0.406 56.764 56.400 -0.072 0.000 0.901 39 E CB 0.533 30.238 29.700 0.009 0.000 0.967 39 E HN 0.285 nan 8.360 nan 0.000 0.435 40 T N 0.510 114.842 114.554 -0.371 0.000 2.937 40 T HA -0.053 4.297 4.350 -0.000 0.000 0.260 40 T C 0.957 175.539 174.700 -0.196 0.000 1.051 40 T CA -0.170 61.557 62.100 -0.622 0.000 1.141 40 T CB 0.019 68.449 68.868 -0.729 0.000 0.879 40 T HN 0.229 nan 8.240 nan 0.000 0.459 41 L N 2.530 123.790 121.223 0.062 0.000 2.451 41 L HA 0.515 4.855 4.340 -0.000 0.000 0.272 41 L C -0.453 176.567 176.870 0.250 0.000 1.258 41 L CA 0.025 55.010 54.840 0.242 0.000 1.132 41 L CB -0.430 41.730 42.059 0.169 0.000 1.361 41 L HN 0.420 nan 8.230 nan 0.000 0.438 42 M N 4.997 124.750 119.600 0.255 0.000 2.224 42 M HA 0.603 5.083 4.480 -0.000 0.000 0.281 42 M C -1.974 174.410 176.300 0.140 0.000 1.025 42 M CA -0.332 55.107 55.300 0.232 0.000 0.954 42 M CB 1.800 34.491 32.600 0.152 0.000 1.639 42 M HN -0.038 nan 8.290 nan 0.000 0.461 43 V N 6.094 126.048 119.914 0.066 0.000 2.569 43 V HA 0.633 4.753 4.120 -0.000 0.000 0.301 43 V C -0.219 175.790 176.094 -0.142 0.000 1.044 43 V CA -0.037 62.097 62.300 -0.277 0.000 0.874 43 V CB 1.507 32.686 31.823 -1.073 0.000 1.002 43 V HN 0.990 nan 8.190 nan 0.000 0.424 44 E N 3.764 123.875 120.200 -0.149 0.000 2.090 44 E HA 0.312 4.662 4.350 -0.000 0.000 0.208 44 E C 0.706 177.291 176.600 -0.025 0.000 1.032 44 E CA 0.630 57.010 56.400 -0.035 0.000 1.430 44 E CB 0.609 30.358 29.700 0.082 0.000 3.680 44 E HN 0.616 nan 8.360 nan 0.000 1.007 45 A N 1.038 123.858 122.820 -0.000 0.000 1.696 45 A HA 0.414 4.733 4.320 -0.000 0.000 0.184 45 A C -2.182 175.501 177.584 0.165 0.000 1.658 45 A CA 0.265 52.387 52.037 0.141 0.000 1.194 45 A CB -0.379 18.713 19.000 0.153 0.000 1.036 45 A HN 0.194 nan 8.150 nan 0.000 0.579 46 P HA 0.334 nan 4.420 nan 0.000 0.278 46 P C -1.305 175.953 177.300 -0.071 0.000 1.266 46 P CA 0.338 63.419 63.100 -0.032 0.000 0.807 46 P CB 0.868 32.443 31.700 -0.209 0.000 1.094 47 D N -1.876 118.529 120.400 0.008 0.000 2.501 47 D HA 0.135 4.775 4.640 -0.000 0.000 0.224 47 D C -0.643 175.820 176.300 0.271 0.000 1.202 47 D CA -0.329 53.715 54.000 0.074 0.000 0.829 47 D CB -0.515 40.372 40.800 0.145 0.000 1.023 47 D HN 0.232 nan 8.370 nan 0.000 0.499 48 Y N -0.448 119.834 120.300 -0.030 0.000 2.482 48 Y HA 0.498 5.047 4.550 -0.000 0.000 0.334 48 Y C 1.104 176.910 175.900 -0.158 0.000 1.091 48 Y CA -1.028 56.942 58.100 -0.216 0.000 1.027 48 Y CB 1.909 40.027 38.460 -0.571 0.000 1.306 48 Y HN -0.133 nan 8.280 nan 0.000 0.446 49 G N 2.172 110.549 108.800 -0.705 0.000 2.432 49 G HA2 -0.180 3.780 3.960 -0.000 0.000 0.219 49 G HA3 -0.180 3.780 3.960 -0.000 0.000 0.219 49 G C 0.616 175.309 174.900 -0.345 0.000 1.135 49 G CA 0.681 45.532 45.100 -0.414 0.000 0.767 49 G HN 0.828 nan 8.290 nan 0.000 0.550 50 H N -0.332 118.084 119.070 -1.089 0.000 2.605 50 H HA 0.308 4.863 4.556 -0.000 0.000 0.308 50 H C 0.444 175.711 175.328 -0.101 0.000 1.080 50 H CA -0.751 54.878 56.048 -0.698 0.000 1.119 50 H CB 0.280 29.419 29.762 -1.038 0.000 1.479 50 H HN 0.257 nan 8.280 nan 0.000 0.537 51 V N -1.776 118.181 119.914 0.071 0.000 3.109 51 V HA 0.487 4.607 4.120 -0.000 0.000 0.317 51 V C 0.438 176.577 176.094 0.076 0.000 1.074 51 V CA -0.686 61.677 62.300 0.105 0.000 1.033 51 V CB 2.047 33.906 31.823 0.059 0.000 1.111 51 V HN 0.058 nan 8.190 nan 0.000 0.458 52 T N 0.785 115.338 114.554 -0.003 0.000 2.926 52 T HA 0.799 5.149 4.350 -0.000 0.000 0.289 52 T C -0.315 174.348 174.700 -0.061 0.000 1.054 52 T CA 0.304 62.388 62.100 -0.025 0.000 1.015 52 T CB 1.694 70.496 68.868 -0.111 0.000 1.167 52 T HN 1.462 nan 8.240 nan 0.000 0.526 53 T N -1.004 113.551 114.554 0.001 0.000 2.901 53 T HA 0.451 4.801 4.350 -0.000 0.000 0.293 53 T C 1.325 176.055 174.700 0.050 0.000 1.084 53 T CA -0.064 62.040 62.100 0.008 0.000 1.008 53 T CB 1.265 70.219 68.868 0.143 0.000 1.170 53 T HN 0.576 nan 8.240 nan 0.000 0.509 54 S N -0.060 115.678 115.700 0.064 0.000 2.447 54 S HA -0.190 4.280 4.470 -0.000 0.000 0.233 54 S C 1.862 176.503 174.600 0.068 0.000 1.006 54 S CA 0.979 59.209 58.200 0.051 0.000 0.957 54 S CB -0.682 62.550 63.200 0.053 0.000 0.773 54 S HN 0.816 nan 8.310 nan 0.000 0.507 55 Q N 1.583 121.449 119.800 0.109 0.000 2.084 55 Q HA -0.080 4.260 4.340 -0.000 0.000 0.202 55 Q C 2.250 178.443 176.000 0.322 0.000 0.978 55 Q CA 1.454 57.336 55.803 0.132 0.000 0.844 55 Q CB -0.563 28.236 28.738 0.101 0.000 0.898 55 Q HN 0.685 nan 8.270 nan 0.000 0.426 56 A N 0.741 123.746 122.820 0.308 0.000 1.898 56 A HA -0.162 4.158 4.320 -0.000 0.000 0.216 56 A C 2.065 179.857 177.584 0.347 0.000 1.181 56 A CA 1.468 53.737 52.037 0.386 0.000 0.620 56 A CB -0.435 18.655 19.000 0.150 0.000 0.819 56 A HN 0.412 nan 8.150 nan 0.000 0.442 57 M N 0.894 120.601 119.600 0.178 0.000 2.117 57 M HA -0.131 4.349 4.480 -0.000 0.000 0.262 57 M C 2.467 178.870 176.300 0.172 0.000 1.065 57 M CA 2.065 57.463 55.300 0.164 0.000 1.114 57 M CB -1.623 30.991 32.600 0.024 0.000 1.361 57 M HN 0.671 nan 8.290 nan 0.000 0.408 58 S N -0.810 114.960 115.700 0.116 0.000 2.423 58 S HA -0.140 4.330 4.470 -0.000 0.000 0.231 58 S C 1.946 176.648 174.600 0.170 0.000 1.014 58 S CA 0.784 59.002 58.200 0.030 0.000 0.965 58 S CB -0.807 62.339 63.200 -0.090 0.000 0.785 58 S HN 0.421 nan 8.310 nan 0.000 0.495 59 Y N 0.140 120.667 120.300 0.379 0.000 2.395 59 Y HA 0.083 4.633 4.550 -0.000 0.000 0.293 59 Y C 2.406 178.699 175.900 0.655 0.000 1.123 59 Y CA 0.845 59.273 58.100 0.546 0.000 1.227 59 Y CB -0.477 38.296 38.460 0.523 0.000 1.012 59 Y HN 0.392 nan 8.280 nan 0.000 0.552 60 Y N -0.016 120.685 120.300 0.669 0.000 2.242 60 Y HA -0.222 4.328 4.550 -0.000 0.000 0.291 60 Y C 1.945 178.132 175.900 0.480 0.000 1.137 60 Y CA 1.167 59.641 58.100 0.624 0.000 1.181 60 Y CB -0.545 38.163 38.460 0.413 0.000 0.989 60 Y HN 0.113 nan 8.280 nan 0.000 0.527 61 M N -2.094 117.682 119.600 0.292 0.000 2.132 61 M HA -0.216 4.264 4.480 -0.000 0.000 0.263 61 M C 1.962 178.639 176.300 0.629 0.000 1.065 61 M CA 1.602 57.037 55.300 0.225 0.000 1.122 61 M CB -0.708 31.922 32.600 0.050 0.000 1.365 61 M HN 0.345 nan 8.290 nan 0.000 0.411 62 W N 1.152 122.676 121.300 0.372 0.000 2.381 62 W HA -0.150 4.510 4.660 -0.000 0.000 0.301 62 W C 2.087 178.877 176.519 0.451 0.000 1.205 62 W CA 1.164 58.736 57.345 0.378 0.000 1.285 62 W CB -0.831 28.770 29.460 0.234 0.000 1.133 62 W HN 0.140 nan 8.180 nan 0.000 0.521 63 L N 1.297 122.928 121.223 0.681 0.000 1.994 63 L HA -0.199 4.141 4.340 -0.000 0.000 0.208 63 L C 2.347 179.634 176.870 0.695 0.000 1.071 63 L CA 2.251 57.471 54.840 0.634 0.000 0.745 63 L CB -1.095 41.338 42.059 0.623 0.000 0.892 63 L HN -0.188 nan 8.230 nan 0.000 0.431 64 E N -0.033 120.578 120.200 0.686 0.000 2.153 64 E HA -0.189 4.161 4.350 -0.000 0.000 0.194 64 E C 2.176 179.104 176.600 0.546 0.000 0.988 64 E CA 1.228 58.014 56.400 0.644 0.000 0.811 64 E CB -0.448 29.572 29.700 0.534 0.000 0.746 64 E HN 0.657 nan 8.360 nan 0.000 0.466 65 A N 1.049 124.240 122.820 0.618 0.000 1.902 65 A HA -0.181 4.139 4.320 -0.000 0.000 0.217 65 A C 2.198 179.998 177.584 0.361 0.000 1.181 65 A CA 1.812 54.123 52.037 0.456 0.000 0.623 65 A CB -0.405 18.888 19.000 0.488 0.000 0.818 65 A HN 0.202 nan 8.150 nan 0.000 0.443 66 M N -0.896 118.865 119.600 0.268 0.000 2.159 66 M HA -0.127 4.352 4.480 -0.000 0.000 0.263 66 M C 1.900 177.879 176.300 -0.535 0.000 1.063 66 M CA 2.330 57.411 55.300 -0.366 0.000 1.110 66 M CB -0.723 31.627 32.600 -0.416 0.000 1.374 66 M HN 0.653 nan 8.290 nan 0.000 0.411 67 H N -0.717 118.271 119.070 -0.137 0.000 2.353 67 H HA 0.057 4.612 4.556 -0.000 0.000 0.300 67 H C 1.888 176.997 175.328 -0.365 0.000 1.090 67 H CA 2.215 58.172 56.048 -0.151 0.000 1.327 67 H CB -0.801 28.736 29.762 -0.375 0.000 1.383 67 H HN 0.427 nan 8.280 nan 0.000 0.508 68 G N 0.103 108.521 108.800 -0.637 0.000 2.442 68 G HA2 -0.349 3.611 3.960 -0.000 0.000 0.219 68 G HA3 -0.349 3.611 3.960 -0.000 0.000 0.219 68 G C 1.883 176.149 174.900 -1.056 0.000 1.141 68 G CA 0.889 45.157 45.100 -1.387 0.000 0.763 68 G HN 0.419 nan 8.290 nan 0.000 0.554 69 R N 0.037 120.110 120.500 -0.712 0.000 2.105 69 R HA -0.018 4.322 4.340 -0.000 0.000 0.239 69 R C 1.920 177.798 176.300 -0.704 0.000 1.135 69 R CA 1.443 57.091 56.100 -0.754 0.000 0.967 69 R CB -0.688 28.665 30.300 -1.577 0.000 0.861 69 R HN 0.369 nan 8.270 nan 0.000 0.442 70 F N -0.584 119.082 119.950 -0.474 0.000 2.530 70 F HA 0.204 4.731 4.527 -0.000 0.000 0.292 70 F C 2.304 177.937 175.800 -0.280 0.000 1.109 70 F CA 0.911 58.710 58.000 -0.335 0.000 1.450 70 F CB -0.159 38.679 39.000 -0.270 0.000 1.114 70 F HN 0.202 nan 8.300 nan 0.000 0.560 71 S N -1.422 114.124 115.700 -0.257 0.000 2.502 71 S HA 0.402 4.872 4.470 -0.000 0.000 0.215 71 S C 1.864 176.335 174.600 -0.215 0.000 1.009 71 S CA 0.486 58.534 58.200 -0.254 0.000 0.908 71 S CB 0.227 63.153 63.200 -0.457 0.000 0.801 71 S HN 0.481 nan 8.310 nan 0.000 0.505 72 G N 1.251 109.887 108.800 -0.274 0.000 2.179 72 G HA2 -0.243 3.717 3.960 -0.000 0.000 0.260 72 G HA3 -0.243 3.717 3.960 -0.000 0.000 0.260 72 G C -0.279 174.584 174.900 -0.061 0.000 0.977 72 G CA 0.269 45.319 45.100 -0.084 0.000 0.641 72 G HN 0.709 nan 8.290 nan 0.000 0.533 73 D N -0.539 119.698 120.400 -0.271 0.000 2.329 73 D HA 0.615 5.254 4.640 -0.000 0.000 0.232 73 D C 0.483 176.655 176.300 -0.214 0.000 1.088 73 D CA -0.939 52.999 54.000 -0.105 0.000 0.835 73 D CB 0.202 40.980 40.800 -0.037 0.000 1.078 73 D HN -0.003 nan 8.370 nan 0.000 0.495 74 F N 1.250 121.263 119.950 0.105 0.000 2.653 74 F HA 0.071 4.597 4.527 -0.000 0.000 0.304 74 F C 2.403 178.359 175.800 0.261 0.000 1.092 74 F CA -0.009 58.107 58.000 0.193 0.000 1.279 74 F CB 0.232 39.330 39.000 0.162 0.000 1.044 74 F HN 0.403 nan 8.300 nan 0.000 0.564 75 T N -2.946 111.804 114.554 0.328 0.000 2.881 75 T HA -0.108 4.242 4.350 -0.000 0.000 0.270 75 T C 2.356 177.220 174.700 0.274 0.000 1.068 75 T CA 1.385 63.647 62.100 0.269 0.000 1.131 75 T CB -0.721 68.265 68.868 0.197 0.000 0.871 75 T HN 0.312 nan 8.240 nan 0.000 0.479 76 G N 0.121 109.110 108.800 0.315 0.000 2.403 76 G HA2 -0.030 3.930 3.960 -0.000 0.000 0.216 76 G HA3 -0.030 3.930 3.960 -0.000 0.000 0.216 76 G C 1.202 176.276 174.900 0.290 0.000 1.154 76 G CA 0.464 45.752 45.100 0.312 0.000 0.784 76 G HN 0.496 nan 8.290 nan 0.000 0.538 77 F N 2.028 122.133 119.950 0.259 0.000 2.113 77 F HA -0.021 4.506 4.527 -0.000 0.000 0.297 77 F C 2.148 178.116 175.800 0.280 0.000 1.103 77 F CA 1.680 59.844 58.000 0.274 0.000 1.248 77 F CB -0.047 39.207 39.000 0.424 0.000 0.999 77 F HN 0.059 nan 8.300 nan 0.000 0.475 78 D N 0.377 120.962 120.400 0.308 0.000 2.178 78 D HA -0.199 4.441 4.640 -0.000 0.000 0.201 78 D C 2.139 178.506 176.300 0.112 0.000 0.980 78 D CA 1.182 55.296 54.000 0.190 0.000 0.842 78 D CB -0.331 40.604 40.800 0.226 0.000 0.948 78 D HN 0.348 nan 8.370 nan 0.000 0.472 79 K N 0.719 121.183 120.400 0.106 0.000 2.155 79 K HA -0.098 4.222 4.320 -0.000 0.000 0.203 79 K C 2.120 178.730 176.600 0.018 0.000 1.052 79 K CA 1.196 57.537 56.287 0.090 0.000 0.948 79 K CB 0.115 32.691 32.500 0.127 0.000 0.728 79 K HN 0.073 nan 8.250 nan 0.000 0.448 80 S N -0.622 114.963 115.700 -0.192 0.000 2.399 80 S HA -0.165 4.305 4.470 -0.000 0.000 0.231 80 S C 1.799 176.214 174.600 -0.309 0.000 1.022 80 S CA 0.725 58.642 58.200 -0.472 0.000 0.983 80 S CB -0.667 61.915 63.200 -1.029 0.000 0.803 80 S HN 0.510 nan 8.310 nan 0.000 0.480 81 W N 1.825 122.964 121.300 -0.269 0.000 2.418 81 W HA 0.135 4.795 4.660 -0.000 0.000 0.292 81 W C 2.954 179.439 176.519 -0.058 0.000 1.213 81 W CA 0.976 58.218 57.345 -0.171 0.000 1.283 81 W CB -0.348 28.986 29.460 -0.211 0.000 1.119 81 W HN 0.266 nan 8.180 nan 0.000 0.542 82 S N -0.118 115.691 115.700 0.183 0.000 2.382 82 S HA -0.174 4.296 4.470 -0.000 0.000 0.228 82 S C 1.794 176.446 174.600 0.087 0.000 1.027 82 S CA 1.445 59.722 58.200 0.128 0.000 0.991 82 S CB -0.629 62.630 63.200 0.098 0.000 0.823 82 S HN 0.021 nan 8.310 nan 0.000 0.469 83 V N 1.557 121.540 119.914 0.116 0.000 2.427 83 V HA -0.145 3.975 4.120 -0.000 0.000 0.248 83 V C 2.472 178.658 176.094 0.153 0.000 1.051 83 V CA 1.906 64.322 62.300 0.193 0.000 1.048 83 V CB -1.240 30.754 31.823 0.286 0.000 0.666 83 V HN 0.491 nan 8.190 nan 0.000 0.456 84 T N -0.308 114.280 114.554 0.055 0.000 2.652 84 T HA -0.281 4.069 4.350 -0.000 0.000 0.267 84 T C 1.886 176.596 174.700 0.016 0.000 1.039 84 T CA 2.049 64.140 62.100 -0.016 0.000 1.153 84 T CB -0.239 68.490 68.868 -0.233 0.000 0.863 84 T HN 0.633 nan 8.240 nan 0.000 0.428 85 E N 0.529 120.768 120.200 0.066 0.000 2.110 85 E HA -0.200 4.150 4.350 -0.000 0.000 0.193 85 E C 2.301 178.885 176.600 -0.027 0.000 0.988 85 E CA 1.030 57.466 56.400 0.060 0.000 0.804 85 E CB -0.066 29.744 29.700 0.182 0.000 0.745 85 E HN 0.552 nan 8.360 nan 0.000 0.458 86 Q N -1.174 118.554 119.800 -0.119 0.000 2.123 86 Q HA -0.146 4.194 4.340 -0.000 0.000 0.199 86 Q C 0.949 176.687 176.000 -0.436 0.000 0.966 86 Q CA 1.282 56.874 55.803 -0.352 0.000 0.845 86 Q CB 0.161 28.530 28.738 -0.614 0.000 0.907 86 Q HN 0.385 nan 8.270 nan 0.000 0.439 87 Y N -1.784 118.506 120.300 -0.016 0.000 2.483 87 Y HA 0.162 4.712 4.550 -0.000 0.000 0.258 87 Y C 1.154 177.001 175.900 -0.087 0.000 1.083 87 Y CA -0.007 58.046 58.100 -0.079 0.000 1.283 87 Y CB 0.720 39.115 38.460 -0.107 0.000 1.178 87 Y HN 0.032 nan 8.280 nan 0.000 0.515 88 L N -0.637 120.670 121.223 0.140 0.000 2.609 88 L HA 0.281 4.621 4.340 -0.000 0.000 0.230 88 L C -0.073 176.921 176.870 0.206 0.000 1.087 88 L CA 0.470 55.417 54.840 0.179 0.000 0.874 88 L CB 0.491 42.602 42.059 0.087 0.000 1.114 88 L HN -0.042 nan 8.230 nan 0.000 0.488 89 I N 1.295 121.910 120.570 0.075 0.000 2.307 89 I HA 0.252 4.422 4.170 -0.000 0.000 0.289 89 I C -2.072 174.016 176.117 -0.048 0.000 1.021 89 I CA -1.975 59.290 61.300 -0.058 0.000 1.224 89 I CB 1.142 38.983 38.000 -0.266 0.000 1.376 89 I HN -0.167 nan 8.210 nan 0.000 0.470 90 P HA -0.050 nan 4.420 nan 0.000 0.260 90 P C 0.232 177.428 177.300 -0.172 0.000 1.172 90 P CA 0.216 63.079 63.100 -0.395 0.000 0.760 90 P CB 0.246 31.391 31.700 -0.924 0.000 0.773 91 T N -0.187 114.304 114.554 -0.105 0.000 2.729 91 T HA 0.089 4.439 4.350 -0.000 0.000 0.298 91 T C 1.402 176.052 174.700 -0.082 0.000 1.013 91 T CA -0.300 61.759 62.100 -0.069 0.000 0.957 91 T CB 0.407 69.243 68.868 -0.054 0.000 1.130 91 T HN 0.491 nan 8.240 nan 0.000 0.526 92 E N 0.293 120.460 120.200 -0.055 0.000 2.160 92 E HA -0.173 4.177 4.350 -0.000 0.000 0.195 92 E C 1.747 178.310 176.600 -0.061 0.000 0.991 92 E CA 0.764 57.136 56.400 -0.047 0.000 0.810 92 E CB -0.122 29.562 29.700 -0.025 0.000 0.742 92 E HN 0.386 nan 8.360 nan 0.000 0.466 93 K N 0.729 121.081 120.400 -0.081 0.000 2.228 93 K HA -0.029 4.291 4.320 -0.000 0.000 0.202 93 K C 1.336 177.832 176.600 -0.172 0.000 1.051 93 K CA 0.907 57.127 56.287 -0.112 0.000 0.960 93 K CB 0.058 32.473 32.500 -0.141 0.000 0.743 93 K HN 0.274 nan 8.250 nan 0.000 0.458 94 D N 1.003 121.304 120.400 -0.165 0.000 2.271 94 D HA -0.075 4.565 4.640 -0.000 0.000 0.206 94 D C 0.544 176.727 176.300 -0.195 0.000 0.967 94 D CA 0.632 54.547 54.000 -0.142 0.000 0.867 94 D CB 0.354 41.033 40.800 -0.201 0.000 0.960 94 D HN 0.409 nan 8.370 nan 0.000 0.509 95 Q N 0.704 120.323 119.800 -0.302 0.000 3.230 95 Q HA 0.295 4.635 4.340 -0.000 0.000 0.303 95 Q C -2.838 173.008 176.000 -0.257 0.000 0.884 95 Q CA -1.675 53.806 55.803 -0.536 0.000 0.859 95 Q CB 1.128 29.847 28.738 -0.032 0.000 1.432 95 Q HN -0.153 nan 8.270 nan 0.000 0.403 96 P HA -0.143 nan 4.420 nan 0.000 0.257 96 P C -0.105 177.217 177.300 0.036 0.000 1.162 96 P CA 0.630 63.714 63.100 -0.026 0.000 0.762 96 P CB 0.774 32.500 31.700 0.043 0.000 0.753 97 N N 2.978 121.700 118.700 0.037 0.000 2.364 97 N HA -0.148 4.591 4.740 -0.000 0.000 0.183 97 N C 1.566 177.120 175.510 0.073 0.000 1.022 97 N CA 1.861 54.945 53.050 0.057 0.000 0.883 97 N CB -0.359 38.154 38.487 0.043 0.000 0.965 97 N HN 0.461 nan 8.380 nan 0.000 0.438 98 T N -3.713 110.882 114.554 0.068 0.000 2.759 98 T HA -0.059 4.291 4.350 -0.000 0.000 0.269 98 T C 2.013 176.762 174.700 0.081 0.000 1.042 98 T CA 1.560 63.703 62.100 0.071 0.000 1.140 98 T CB -0.480 68.427 68.868 0.064 0.000 0.864 98 T HN -0.002 nan 8.240 nan 0.000 0.455 99 S N 0.491 116.246 115.700 0.093 0.000 2.404 99 S HA 0.196 4.666 4.470 -0.000 0.000 0.223 99 S C 2.076 176.745 174.600 0.115 0.000 1.040 99 S CA 0.503 58.746 58.200 0.072 0.000 0.957 99 S CB -0.217 63.017 63.200 0.055 0.000 0.826 99 S HN 0.266 nan 8.310 nan 0.000 0.491 100 M N 2.006 121.701 119.600 0.159 0.000 2.159 100 M HA -0.018 4.462 4.480 -0.000 0.000 0.263 100 M C 2.253 178.645 176.300 0.153 0.000 1.063 100 M CA 1.235 56.626 55.300 0.151 0.000 1.110 100 M CB -1.841 30.834 32.600 0.124 0.000 1.374 100 M HN 0.429 nan 8.290 nan 0.000 0.411 101 S N -0.552 115.226 115.700 0.130 0.000 2.547 101 S HA -0.023 4.447 4.470 -0.000 0.000 0.235 101 S C 1.619 176.307 174.600 0.147 0.000 0.980 101 S CA 0.479 58.757 58.200 0.129 0.000 0.941 101 S CB -0.195 63.062 63.200 0.095 0.000 0.763 101 S HN 0.298 nan 8.310 nan 0.000 0.532 102 R N 0.290 120.889 120.500 0.164 0.000 2.334 102 R HA 0.292 4.631 4.340 -0.000 0.000 0.220 102 R C -0.271 176.152 176.300 0.204 0.000 0.917 102 R CA -0.401 55.797 56.100 0.164 0.000 1.073 102 R CB -1.015 29.385 30.300 0.167 0.000 1.056 102 R HN 0.621 nan 8.270 nan 0.000 0.506 103 Y N 1.770 122.130 120.300 0.100 0.000 2.610 103 Y HA -0.034 4.515 4.550 -0.000 0.000 0.332 103 Y C -0.085 175.863 175.900 0.080 0.000 1.201 103 Y CA -0.445 57.718 58.100 0.104 0.000 1.465 103 Y CB 0.428 38.936 38.460 0.080 0.000 1.283 103 Y HN -0.083 nan 8.280 nan 0.000 0.563 104 D N 4.940 125.003 120.400 -0.563 0.000 2.441 104 D HA 0.349 4.989 4.640 -0.000 0.000 0.231 104 D C 0.439 176.279 176.300 -0.766 0.000 1.073 104 D CA 0.089 53.812 54.000 -0.462 0.000 0.850 104 D CB 1.242 41.913 40.800 -0.215 0.000 1.062 104 D HN 0.745 nan 8.370 nan 0.000 0.524 105 A N 4.317 126.796 122.820 -0.568 0.000 2.070 105 A HA -0.176 4.143 4.320 -0.000 0.000 0.220 105 A C 1.623 179.011 177.584 -0.328 0.000 1.159 105 A CA 0.954 52.744 52.037 -0.412 0.000 0.656 105 A CB -0.201 18.710 19.000 -0.148 0.000 0.800 105 A HN 0.605 nan 8.150 nan 0.000 0.453 106 N N -0.838 117.712 118.700 -0.250 0.000 2.422 106 N HA 0.009 4.749 4.740 -0.000 0.000 0.181 106 N C 0.221 175.638 175.510 -0.154 0.000 1.080 106 N CA 0.577 53.521 53.050 -0.178 0.000 0.893 106 N CB 0.317 38.733 38.487 -0.119 0.000 0.973 106 N HN 0.150 nan 8.380 nan 0.000 0.456 107 K N 0.471 120.762 120.400 -0.181 0.000 3.157 107 K HA 0.264 4.584 4.320 -0.000 0.000 0.173 107 K C -2.112 174.439 176.600 -0.082 0.000 1.127 107 K CA -1.600 54.633 56.287 -0.091 0.000 0.849 107 K CB 1.574 34.039 32.500 -0.057 0.000 1.038 107 K HN -0.181 nan 8.250 nan 0.000 0.603 108 P HA -0.151 nan 4.420 nan 0.000 0.216 108 P C -0.057 177.500 177.300 0.427 0.000 1.154 108 P CA 1.082 64.270 63.100 0.147 0.000 0.865 108 P CB 0.452 32.272 31.700 0.200 0.000 0.789 109 A N -3.386 119.674 122.820 0.400 0.000 2.557 109 A HA 0.607 4.927 4.320 -0.000 0.000 0.292 109 A C -1.115 176.623 177.584 0.256 0.000 1.139 109 A CA -0.411 51.875 52.037 0.415 0.000 0.665 109 A CB 0.519 19.853 19.000 0.558 0.000 1.285 109 A HN -0.181 nan 8.150 nan 0.000 0.433 110 T N 0.997 115.628 114.554 0.129 0.000 2.771 110 T HA 0.487 4.837 4.350 -0.000 0.000 0.281 110 T C -0.555 174.061 174.700 -0.140 0.000 0.982 110 T CA 0.103 62.201 62.100 -0.003 0.000 0.978 110 T CB 0.478 69.310 68.868 -0.060 0.000 0.930 110 T HN 0.537 nan 8.240 nan 0.000 0.447 111 Y N 2.860 122.888 120.300 -0.454 0.000 2.597 111 Y HA 0.377 4.927 4.550 -0.000 0.000 0.336 111 Y C -0.061 175.602 175.900 -0.396 0.000 1.216 111 Y CA -0.194 57.405 58.100 -0.835 0.000 1.463 111 Y CB 0.207 38.313 38.460 -0.590 0.000 1.303 111 Y HN 0.754 nan 8.280 nan 0.000 0.576 112 A N 7.948 129.998 122.820 -1.283 0.000 2.517 112 A HA 0.555 4.875 4.320 -0.000 0.000 0.297 112 A C -3.013 173.924 177.584 -1.079 0.000 1.050 112 A CA -1.610 49.926 52.037 -0.835 0.000 0.694 112 A CB 1.373 20.172 19.000 -0.335 0.000 1.277 112 A HN 0.553 nan 8.150 nan 0.000 0.400 113 P HA 0.379 nan 4.420 nan 0.000 0.276 113 P C -0.719 176.122 177.300 -0.764 0.000 1.252 113 P CA -0.018 62.678 63.100 -0.674 0.000 0.802 113 P CB 1.081 32.466 31.700 -0.525 0.000 1.035 114 E N 0.303 120.133 120.200 -0.616 0.000 2.202 114 E HA 0.501 4.851 4.350 -0.000 0.000 0.272 114 E C -0.897 175.329 176.600 -0.622 0.000 0.951 114 E CA -0.432 55.702 56.400 -0.443 0.000 0.813 114 E CB 0.880 30.492 29.700 -0.146 0.000 1.151 114 E HN 0.325 nan 8.360 nan 0.000 0.398 115 F N 0.734 120.665 119.950 -0.032 0.000 2.561 115 F HA 0.209 4.736 4.527 -0.000 0.000 0.321 115 F C 0.901 176.732 175.800 0.051 0.000 1.065 115 F CA -0.823 57.148 58.000 -0.049 0.000 0.934 115 F CB 1.585 40.467 39.000 -0.197 0.000 1.215 115 F HN 0.301 nan 8.300 nan 0.000 0.471 116 Q N 0.247 120.171 119.800 0.206 0.000 2.415 116 Q HA 0.108 4.448 4.340 -0.000 0.000 0.206 116 Q C -0.947 175.109 176.000 0.094 0.000 0.946 116 Q CA 0.360 56.215 55.803 0.087 0.000 0.951 116 Q CB -0.090 28.663 28.738 0.024 0.000 1.026 116 Q HN 0.567 nan 8.270 nan 0.000 0.510 117 D N -2.349 118.141 120.400 0.150 0.000 2.990 117 D HA 0.223 4.863 4.640 -0.000 0.000 0.227 117 D C -2.226 174.156 176.300 0.138 0.000 1.249 117 D CA -1.897 52.152 54.000 0.082 0.000 0.891 117 D CB 1.740 42.531 40.800 -0.014 0.000 1.647 117 D HN -0.298 nan 8.370 nan 0.000 0.530 118 P HA -0.133 nan 4.420 nan 0.000 0.219 118 P C 1.017 178.242 177.300 -0.126 0.000 1.146 118 P CA 0.935 64.096 63.100 0.101 0.000 0.808 118 P CB 0.118 31.872 31.700 0.090 0.000 0.779 119 S N -1.469 113.885 115.700 -0.576 0.000 2.547 119 S HA -0.036 4.434 4.470 -0.000 0.000 0.235 119 S C 1.574 175.764 174.600 -0.684 0.000 0.980 119 S CA 0.713 58.033 58.200 -1.466 0.000 0.941 119 S CB -0.684 61.817 63.200 -1.165 0.000 0.763 119 S HN 0.042 nan 8.310 nan 0.000 0.532 120 K N 0.380 120.586 120.400 -0.324 0.000 2.426 120 K HA 0.245 4.564 4.320 -0.000 0.000 0.193 120 K C -0.493 175.914 176.600 -0.321 0.000 1.028 120 K CA 0.113 56.120 56.287 -0.466 0.000 1.047 120 K CB -0.207 31.771 32.500 -0.870 0.000 0.821 120 K HN 0.505 nan 8.250 nan 0.000 0.513 121 Y N 1.959 122.255 120.300 -0.008 0.000 2.354 121 Y HA 0.198 4.748 4.550 -0.000 0.000 0.322 121 Y C -1.779 174.213 175.900 0.153 0.000 1.253 121 Y CA -2.715 55.483 58.100 0.165 0.000 1.272 121 Y CB 0.094 38.702 38.460 0.246 0.000 1.255 121 Y HN -0.048 nan 8.280 nan 0.000 0.500 122 P HA -0.037 nan 4.420 nan 0.000 0.269 122 P C -0.491 176.905 177.300 0.161 0.000 1.209 122 P CA -0.066 63.188 63.100 0.257 0.000 0.776 122 P CB 1.109 32.895 31.700 0.143 0.000 0.876 123 S N 3.444 119.242 115.700 0.164 0.000 2.513 123 S HA 0.368 4.837 4.470 -0.000 0.000 0.276 123 S C -2.235 172.395 174.600 0.050 0.000 1.254 123 S CA -1.714 56.530 58.200 0.073 0.000 1.053 123 S CB -0.097 63.039 63.200 -0.106 0.000 0.958 123 S HN 0.298 nan 8.310 nan 0.000 0.491 124 P HA 0.247 nan 4.420 nan 0.000 0.287 124 P C -0.688 176.591 177.300 -0.035 0.000 1.281 124 P CA -0.471 62.639 63.100 0.017 0.000 0.781 124 P CB 0.582 32.308 31.700 0.044 0.000 0.903 125 L N 3.162 124.356 121.223 -0.049 0.000 2.426 125 L HA 0.224 4.563 4.340 -0.000 0.000 0.271 125 L C 0.857 177.710 176.870 -0.029 0.000 1.169 125 L CA 0.519 55.314 54.840 -0.076 0.000 0.836 125 L CB 0.096 42.101 42.059 -0.090 0.000 1.112 125 L HN 0.373 nan 8.230 nan 0.000 0.465 126 D N 0.808 121.212 120.400 0.007 0.000 2.421 126 D HA 0.107 4.746 4.640 -0.000 0.000 0.254 126 D C 0.943 177.259 176.300 0.026 0.000 1.238 126 D CA -0.417 53.611 54.000 0.046 0.000 0.919 126 D CB 1.394 42.271 40.800 0.129 0.000 1.152 126 D HN 0.591 nan 8.370 nan 0.000 0.552 127 T N -0.347 114.199 114.554 -0.012 0.000 3.051 127 T HA -0.141 4.209 4.350 -0.000 0.000 0.269 127 T C 1.616 176.299 174.700 -0.029 0.000 1.127 127 T CA 1.246 63.331 62.100 -0.025 0.000 1.107 127 T CB -0.136 68.710 68.868 -0.037 0.000 0.898 127 T HN 0.244 nan 8.240 nan 0.000 0.517 128 S N 0.017 115.700 115.700 -0.028 0.000 2.470 128 S HA 0.084 4.554 4.470 -0.000 0.000 0.225 128 S C 0.959 175.513 174.600 -0.076 0.000 1.006 128 S CA -0.365 57.809 58.200 -0.044 0.000 0.934 128 S CB -0.291 62.888 63.200 -0.036 0.000 0.778 128 S HN 0.363 nan 8.310 nan 0.000 0.517 129 Q N 3.217 122.956 119.800 -0.102 0.000 2.352 129 Q HA 0.368 4.708 4.340 -0.000 0.000 0.260 129 Q C -2.378 173.512 176.000 -0.183 0.000 0.976 129 Q CA -2.009 53.659 55.803 -0.225 0.000 0.881 129 Q CB 0.167 28.614 28.738 -0.485 0.000 1.235 129 Q HN 0.344 nan 8.270 nan 0.000 0.419 130 P HA 0.155 nan 4.420 nan 0.000 0.271 130 P C -0.727 176.522 177.300 -0.084 0.000 1.218 130 P CA -0.150 62.876 63.100 -0.123 0.000 0.780 130 P CB 0.851 32.477 31.700 -0.123 0.000 0.901 131 V N 1.838 121.753 119.914 0.001 0.000 2.686 131 V HA 0.503 4.623 4.120 -0.000 0.000 0.306 131 V C 0.897 177.054 176.094 0.104 0.000 1.065 131 V CA -0.548 61.824 62.300 0.119 0.000 0.894 131 V CB 1.889 33.813 31.823 0.169 0.000 1.004 131 V HN 0.845 nan 8.190 nan 0.000 0.424 132 G N 3.563 112.474 108.800 0.186 0.000 2.588 132 G HA2 0.442 4.402 3.960 -0.000 0.000 0.278 132 G HA3 0.442 4.402 3.960 -0.000 0.000 0.278 132 G C -0.231 174.654 174.900 -0.025 0.000 1.307 132 G CA -0.613 44.561 45.100 0.125 0.000 1.016 132 G HN 0.660 nan 8.290 nan 0.000 0.503 133 R N -0.367 120.065 120.500 -0.113 0.000 2.486 133 R HA 0.266 4.606 4.340 -0.000 0.000 0.286 133 R C -1.096 174.856 176.300 -0.580 0.000 0.999 133 R CA -0.704 55.224 56.100 -0.287 0.000 0.993 133 R CB 1.467 31.665 30.300 -0.170 0.000 1.084 133 R HN 0.486 nan 8.270 nan 0.000 0.487 134 D N 3.471 123.427 120.400 -0.740 0.000 2.347 134 D HA 0.116 4.755 4.640 -0.000 0.000 0.235 134 D C -1.524 174.489 176.300 -0.478 0.000 1.149 134 D CA -2.269 51.206 54.000 -0.875 0.000 0.850 134 D CB 1.307 41.751 40.800 -0.593 0.000 1.061 134 D HN 0.263 nan 8.370 nan 0.000 0.487 135 P HA 0.047 nan 4.420 nan 0.000 0.245 135 P C 1.310 178.409 177.300 -0.335 0.000 1.203 135 P CA 0.312 63.178 63.100 -0.390 0.000 0.792 135 P CB 0.121 31.510 31.700 -0.519 0.000 0.997 136 I N -4.751 115.568 120.570 -0.418 0.000 3.854 136 I HA 0.169 4.339 4.170 -0.000 0.000 0.312 136 I C 1.973 177.951 176.117 -0.231 0.000 1.273 136 I CA 0.022 61.131 61.300 -0.319 0.000 1.298 136 I CB -0.717 37.020 38.000 -0.439 0.000 1.071 136 I HN -0.233 nan 8.210 nan 0.000 0.428 137 N N 2.573 121.194 118.700 -0.131 0.000 2.104 137 N HA -0.230 4.510 4.740 -0.000 0.000 0.190 137 N C 1.999 177.520 175.510 0.017 0.000 1.024 137 N CA 2.300 55.372 53.050 0.036 0.000 0.853 137 N CB 0.058 38.684 38.487 0.233 0.000 1.008 137 N HN 0.630 nan 8.380 nan 0.000 0.424 138 S N 0.296 115.991 115.700 -0.009 0.000 2.382 138 S HA -0.147 4.323 4.470 -0.000 0.000 0.228 138 S C 1.861 176.443 174.600 -0.030 0.000 1.027 138 S CA 0.858 59.053 58.200 -0.007 0.000 0.991 138 S CB -0.418 62.772 63.200 -0.017 0.000 0.823 138 S HN 0.417 nan 8.310 nan 0.000 0.469 139 Q N 0.996 120.763 119.800 -0.055 0.000 2.084 139 Q HA 0.059 4.399 4.340 -0.000 0.000 0.202 139 Q C 2.298 178.236 176.000 -0.102 0.000 0.978 139 Q CA 1.509 57.268 55.803 -0.073 0.000 0.844 139 Q CB -0.500 28.198 28.738 -0.068 0.000 0.898 139 Q HN 0.543 nan 8.270 nan 0.000 0.426 140 L N 0.327 121.495 121.223 -0.092 0.000 2.044 140 L HA -0.135 4.205 4.340 -0.000 0.000 0.205 140 L C 2.796 179.716 176.870 0.082 0.000 1.075 140 L CA 1.548 56.359 54.840 -0.047 0.000 0.747 140 L CB -0.874 41.079 42.059 -0.177 0.000 0.903 140 L HN 0.371 nan 8.230 nan 0.000 0.435 141 T N -3.982 110.615 114.554 0.071 0.000 2.788 141 T HA -0.206 4.144 4.350 -0.000 0.000 0.268 141 T C 2.080 176.796 174.700 0.025 0.000 1.044 141 T CA 1.464 63.618 62.100 0.090 0.000 1.139 141 T CB -0.436 68.480 68.868 0.079 0.000 0.867 141 T HN 0.244 nan 8.240 nan 0.000 0.454 142 S N 1.423 117.106 115.700 -0.028 0.000 2.368 142 S HA 0.097 4.567 4.470 -0.000 0.000 0.224 142 S C 2.426 176.941 174.600 -0.142 0.000 1.029 142 S CA 1.144 59.304 58.200 -0.066 0.000 0.988 142 S CB -0.865 62.295 63.200 -0.067 0.000 0.838 142 S HN 0.738 nan 8.310 nan 0.000 0.462 143 A N -0.312 122.352 122.820 -0.259 0.000 1.897 143 A HA 0.134 4.454 4.320 -0.000 0.000 0.215 143 A C 1.655 178.861 177.584 -0.632 0.000 1.181 143 A CA 1.162 52.882 52.037 -0.527 0.000 0.620 143 A CB -0.673 17.827 19.000 -0.832 0.000 0.821 143 A HN 0.700 nan 8.150 nan 0.000 0.443 144 Y N -1.177 119.116 120.300 -0.011 0.000 2.449 144 Y HA 0.388 4.938 4.550 -0.000 0.000 0.254 144 Y C 1.709 177.615 175.900 0.010 0.000 1.140 144 Y CA -0.270 57.835 58.100 0.009 0.000 1.272 144 Y CB -0.101 38.406 38.460 0.077 0.000 1.114 144 Y HN 0.397 nan 8.280 nan 0.000 0.525 145 G N 1.129 109.983 108.800 0.092 0.000 2.246 145 G HA2 -0.214 3.745 3.960 -0.000 0.000 0.273 145 G HA3 -0.214 3.745 3.960 -0.000 0.000 0.273 145 G C 0.146 175.097 174.900 0.084 0.000 1.055 145 G CA 0.870 46.009 45.100 0.065 0.000 0.851 145 G HN 0.496 nan 8.290 nan 0.000 0.500 146 T N -2.524 112.102 114.554 0.119 0.000 2.830 146 T HA 0.589 4.939 4.350 -0.000 0.000 0.322 146 T C 0.862 175.631 174.700 0.115 0.000 1.501 146 T CA 0.702 62.861 62.100 0.099 0.000 1.036 146 T CB 1.138 70.055 68.868 0.081 0.000 1.379 146 T HN 0.332 nan 8.240 nan 0.000 0.493 147 S N 1.405 117.154 115.700 0.082 0.000 2.535 147 S HA 0.324 4.793 4.470 -0.000 0.000 0.214 147 S C 0.882 175.487 174.600 0.008 0.000 0.980 147 S CA -0.189 58.053 58.200 0.071 0.000 0.907 147 S CB -0.172 63.077 63.200 0.081 0.000 0.790 147 S HN 0.594 nan 8.310 nan 0.000 0.510 148 M N 1.781 121.375 119.600 -0.011 0.000 2.245 148 M HA 0.237 4.717 4.480 -0.000 0.000 0.330 148 M C -0.427 175.708 176.300 -0.274 0.000 1.098 148 M CA 0.456 55.697 55.300 -0.098 0.000 1.172 148 M CB 0.267 32.829 32.600 -0.063 0.000 1.467 148 M HN 0.066 nan 8.290 nan 0.000 0.454 149 L N 1.503 122.409 121.223 -0.529 0.000 2.322 149 L HA 0.337 4.677 4.340 -0.000 0.000 0.279 149 L C -0.969 175.405 176.870 -0.827 0.000 1.036 149 L CA -0.689 53.608 54.840 -0.904 0.000 0.807 149 L CB 0.779 42.077 42.059 -1.268 0.000 1.226 149 L HN 0.568 nan 8.230 nan 0.000 0.433 150 Y N 1.965 121.440 120.300 -1.375 0.000 2.841 150 Y HA 0.614 5.163 4.550 -0.000 0.000 0.329 150 Y C 0.181 175.919 175.900 -0.271 0.000 1.062 150 Y CA -0.448 57.232 58.100 -0.700 0.000 1.281 150 Y CB 0.880 38.928 38.460 -0.687 0.000 1.147 150 Y HN 0.559 nan 8.280 nan 0.000 0.521 151 G N 3.949 112.606 108.800 -0.239 0.000 2.704 151 G HA2 0.402 4.362 3.960 -0.000 0.000 0.293 151 G HA3 0.402 4.362 3.960 -0.000 0.000 0.293 151 G C -1.499 173.421 174.900 0.034 0.000 1.421 151 G CA -1.162 43.950 45.100 0.021 0.000 0.870 151 G HN 0.330 nan 8.290 nan 0.000 0.492 152 M N 1.412 121.047 119.600 0.059 0.000 2.185 152 M HA 0.218 4.698 4.480 -0.000 0.000 0.357 152 M C 0.164 176.571 176.300 0.178 0.000 1.260 152 M CA -0.639 54.710 55.300 0.082 0.000 1.124 152 M CB 1.132 33.752 32.600 0.033 0.000 1.600 152 M HN 0.741 nan 8.290 nan 0.000 0.467 153 H N 3.780 122.929 119.070 0.131 0.000 2.732 153 H HA -0.019 4.537 4.556 -0.000 0.000 0.351 153 H C 0.562 176.013 175.328 0.206 0.000 1.090 153 H CA 0.067 56.210 56.048 0.158 0.000 1.431 153 H CB 0.647 30.494 29.762 0.141 0.000 1.447 153 H HN 0.732 nan 8.280 nan 0.000 0.582 154 W N 5.699 126.658 121.300 -0.568 0.000 2.519 154 W HA 0.099 4.759 4.660 -0.000 0.000 0.266 154 W C -0.669 175.717 176.519 -0.223 0.000 1.253 154 W CA 0.026 57.179 57.345 -0.320 0.000 1.274 154 W CB -0.130 29.187 29.460 -0.239 0.000 1.114 154 W HN 0.409 nan 8.180 nan 0.000 0.596 155 I N 1.039 120.897 120.570 -1.187 0.000 2.722 155 I HA 0.502 4.672 4.170 -0.000 0.000 0.295 155 I C -1.817 174.124 176.117 -0.294 0.000 1.161 155 I CA -1.191 59.547 61.300 -0.937 0.000 1.032 155 I CB 2.185 39.142 38.000 -1.738 0.000 1.244 155 I HN -0.179 nan 8.210 nan 0.000 0.421 156 L N 6.249 127.356 121.223 -0.194 0.000 2.436 156 L HA 0.492 4.832 4.340 -0.000 0.000 0.268 156 L C -1.219 175.625 176.870 -0.043 0.000 0.974 156 L CA -0.243 54.539 54.840 -0.096 0.000 0.826 156 L CB 1.748 43.716 42.059 -0.152 0.000 1.291 156 L HN 0.519 nan 8.230 nan 0.000 0.406 157 D N 3.666 124.079 120.400 0.023 0.000 2.483 157 D HA 0.140 4.780 4.640 -0.000 0.000 0.220 157 D C 1.130 177.470 176.300 0.065 0.000 1.173 157 D CA 0.004 54.077 54.000 0.122 0.000 0.964 157 D CB 0.745 41.679 40.800 0.224 0.000 1.046 157 D HN 0.380 nan 8.370 nan 0.000 0.517 158 V N 2.820 122.766 119.914 0.052 0.000 2.278 158 V HA -0.231 3.889 4.120 -0.000 0.000 0.251 158 V C 1.306 177.421 176.094 0.035 0.000 1.062 158 V CA 1.794 64.094 62.300 0.000 0.000 1.038 158 V CB -0.183 31.666 31.823 0.042 0.000 0.646 158 V HN 0.527 nan 8.190 nan 0.000 0.447 159 D N -0.669 119.811 120.400 0.134 0.000 2.388 159 D HA 0.129 4.769 4.640 -0.000 0.000 0.221 159 D C 0.604 176.962 176.300 0.095 0.000 1.133 159 D CA 0.003 54.073 54.000 0.117 0.000 0.831 159 D CB -0.280 40.625 40.800 0.175 0.000 0.962 159 D HN 0.470 nan 8.370 nan 0.000 0.502 160 N N 0.108 118.859 118.700 0.085 0.000 2.738 160 N HA -0.240 4.500 4.740 -0.000 0.000 0.249 160 N C 0.478 175.993 175.510 0.009 0.000 1.047 160 N CA 0.203 53.281 53.050 0.047 0.000 0.707 160 N CB -1.414 37.077 38.487 0.007 0.000 0.937 160 N HN 0.400 nan 8.380 nan 0.000 0.545 161 W N 0.072 121.248 121.300 -0.206 0.000 2.363 161 W HA -0.036 4.624 4.660 -0.000 0.000 0.296 161 W C 1.454 177.635 176.519 -0.563 0.000 1.212 161 W CA 1.519 58.597 57.345 -0.445 0.000 1.260 161 W CB -0.567 28.440 29.460 -0.755 0.000 1.131 161 W HN 0.442 nan 8.180 nan 0.000 0.530 162 Y N -0.003 120.095 120.300 -0.337 0.000 2.439 162 Y HA 0.124 4.674 4.550 -0.000 0.000 0.292 162 Y C 2.411 177.811 175.900 -0.834 0.000 1.130 162 Y CA 1.690 59.404 58.100 -0.644 0.000 1.254 162 Y CB -0.531 37.656 38.460 -0.456 0.000 1.000 162 Y HN 0.137 nan 8.280 nan 0.000 0.554 163 G N -1.628 106.894 108.800 -0.464 0.000 2.175 163 G HA2 -0.310 3.650 3.960 -0.000 0.000 0.244 163 G HA3 -0.310 3.650 3.960 -0.000 0.000 0.244 163 G C 0.806 175.359 174.900 -0.579 0.000 0.982 163 G CA 0.323 45.128 45.100 -0.492 0.000 0.641 163 G HN 0.321 nan 8.290 nan 0.000 0.527 164 F N 1.405 121.146 119.950 -0.348 0.000 2.407 164 F HA 0.355 4.882 4.527 -0.000 0.000 0.299 164 F C 2.294 178.030 175.800 -0.107 0.000 1.097 164 F CA 1.669 59.415 58.000 -0.424 0.000 1.422 164 F CB -0.592 38.282 39.000 -0.209 0.000 1.067 164 F HN 0.966 nan 8.300 nan 0.000 0.539 165 G N 0.123 108.980 108.800 0.096 0.000 2.601 165 G HA2 -0.017 3.943 3.960 -0.000 0.000 0.252 165 G HA3 -0.017 3.943 3.960 -0.000 0.000 0.252 165 G C -0.286 174.687 174.900 0.122 0.000 1.294 165 G CA -0.516 44.645 45.100 0.101 0.000 0.912 165 G HN 0.751 nan 8.290 nan 0.000 0.574 166 A N -0.376 122.489 122.820 0.075 0.000 2.271 166 A HA 0.779 5.099 4.320 -0.000 0.000 0.317 166 A C 1.054 178.598 177.584 -0.067 0.000 1.245 166 A CA 0.714 52.763 52.037 0.020 0.000 0.857 166 A CB 0.378 19.370 19.000 -0.013 0.000 1.175 166 A HN 1.667 nan 8.150 nan 0.000 0.512 167 R N 1.342 121.725 120.500 -0.195 0.000 3.322 167 R HA -0.230 4.109 4.340 -0.000 0.000 0.253 167 R C 0.835 177.086 176.300 -0.082 0.000 0.987 167 R CA 0.771 56.471 56.100 -0.667 0.000 0.666 167 R CB -2.217 27.394 30.300 -1.148 0.000 1.072 167 R HN 2.315 nan 8.270 nan 0.000 0.447 168 A N -0.179 122.801 122.820 0.268 0.000 2.899 168 A HA -0.269 4.051 4.320 -0.000 0.000 0.257 168 A C 1.162 178.964 177.584 0.363 0.000 1.335 168 A CA 1.779 54.094 52.037 0.463 0.000 0.924 168 A CB -1.308 17.970 19.000 0.463 0.000 1.105 168 A HN 0.789 nan 8.150 nan 0.000 0.765 169 D N -1.370 119.171 120.400 0.235 0.000 2.349 169 D HA 0.338 4.978 4.640 -0.000 0.000 0.215 169 D C 1.631 178.072 176.300 0.236 0.000 1.016 169 D CA 1.107 55.216 54.000 0.182 0.000 0.870 169 D CB -0.847 40.006 40.800 0.087 0.000 0.917 169 D HN 1.765 nan 8.370 nan 0.000 0.524 170 G N 0.130 109.125 108.800 0.325 0.000 2.238 170 G HA2 -0.406 3.554 3.960 -0.000 0.000 0.270 170 G HA3 -0.406 3.554 3.960 -0.000 0.000 0.270 170 G C 1.214 176.167 174.900 0.090 0.000 0.977 170 G CA 1.689 46.936 45.100 0.246 0.000 0.639 170 G HN 0.717 nan 8.290 nan 0.000 0.544 171 T N -3.639 110.964 114.554 0.082 0.000 2.954 171 T HA 0.528 4.878 4.350 -0.000 0.000 0.252 171 T C 1.222 175.939 174.700 0.028 0.000 0.983 171 T CA 1.078 63.201 62.100 0.039 0.000 0.941 171 T CB 0.458 69.350 68.868 0.040 0.000 1.141 171 T HN 0.387 nan 8.240 nan 0.000 0.500 172 S N 2.175 117.896 115.700 0.036 0.000 2.614 172 S HA 0.516 4.986 4.470 -0.000 0.000 0.265 172 S C -0.209 174.402 174.600 0.018 0.000 1.303 172 S CA -0.703 57.511 58.200 0.025 0.000 1.000 172 S CB 0.616 63.830 63.200 0.022 0.000 0.935 172 S HN 0.770 nan 8.310 nan 0.000 0.551 173 K N 0.418 120.823 120.400 0.008 0.000 2.502 173 K HA 0.604 4.924 4.320 -0.000 0.000 0.257 173 K C -3.291 173.288 176.600 -0.036 0.000 0.938 173 K CA -1.972 54.305 56.287 -0.016 0.000 0.819 173 K CB 1.479 33.968 32.500 -0.017 0.000 1.333 173 K HN 0.269 nan 8.250 nan 0.000 0.434 174 P HA 0.054 nan 4.420 nan 0.000 0.279 174 P C -0.821 176.426 177.300 -0.087 0.000 1.282 174 P CA -0.523 62.502 63.100 -0.126 0.000 0.788 174 P CB 1.141 32.694 31.700 -0.245 0.000 1.139 175 S N -0.496 115.164 115.700 -0.068 0.000 2.605 175 S HA 0.403 4.873 4.470 -0.000 0.000 0.308 175 S C -1.164 173.438 174.600 0.002 0.000 1.113 175 S CA -0.579 57.625 58.200 0.006 0.000 1.049 175 S CB -0.133 63.127 63.200 0.100 0.000 1.001 175 S HN 0.193 nan 8.310 nan 0.000 0.480 176 Y N 5.214 125.555 120.300 0.068 0.000 2.496 176 Y HA 0.415 4.965 4.550 -0.000 0.000 0.334 176 Y C 0.647 176.545 175.900 -0.004 0.000 1.080 176 Y CA -0.046 58.080 58.100 0.042 0.000 1.355 176 Y CB 0.248 38.744 38.460 0.059 0.000 1.193 176 Y HN 0.641 nan 8.280 nan 0.000 0.523 177 I N 0.305 120.973 120.570 0.163 0.000 3.174 177 I HA 0.722 4.892 4.170 -0.000 0.000 0.313 177 I C -1.159 175.013 176.117 0.092 0.000 1.155 177 I CA -1.149 60.163 61.300 0.019 0.000 0.977 177 I CB 2.730 40.723 38.000 -0.012 0.000 1.248 177 I HN 0.359 nan 8.210 nan 0.000 0.453 178 N N -0.171 118.515 118.700 -0.024 0.000 2.525 178 N HA 0.605 5.345 4.740 -0.000 0.000 0.270 178 N C -0.451 175.025 175.510 -0.056 0.000 1.321 178 N CA 0.203 53.312 53.050 0.097 0.000 0.797 178 N CB 2.541 41.121 38.487 0.155 0.000 1.529 178 N HN 0.962 nan 8.380 nan 0.000 0.491 179 T N -2.287 112.284 114.554 0.027 0.000 3.400 179 T HA 0.370 4.720 4.350 -0.000 0.000 0.228 179 T C 0.440 175.008 174.700 -0.221 0.000 0.992 179 T CA -0.021 61.968 62.100 -0.185 0.000 1.222 179 T CB -0.597 68.078 68.868 -0.321 0.000 1.236 179 T HN 0.198 nan 8.240 nan 0.000 0.357 180 F N 3.225 123.193 119.950 0.030 0.000 2.623 180 F HA 0.341 4.868 4.527 -0.000 0.000 0.383 180 F C 1.723 177.400 175.800 -0.206 0.000 1.077 180 F CA 0.258 58.229 58.000 -0.048 0.000 1.268 180 F CB 0.356 39.370 39.000 0.023 0.000 1.053 180 F HN 0.292 nan 8.300 nan 0.000 0.571 181 Q N 1.724 121.441 119.800 -0.139 0.000 1.925 181 Q HA 0.106 4.445 4.340 -0.000 0.000 0.211 181 Q C 0.414 176.179 176.000 -0.393 0.000 0.698 181 Q CA 0.111 55.676 55.803 -0.397 0.000 0.840 181 Q CB 0.537 28.605 28.738 -1.118 0.000 1.218 181 Q HN 0.645 nan 8.270 nan 0.000 0.432 182 R N 1.155 121.415 120.500 -0.399 0.000 3.335 182 R HA 0.492 4.832 4.340 -0.000 0.000 0.337 182 R C 0.339 176.364 176.300 -0.457 0.000 1.283 182 R CA 0.402 55.947 56.100 -0.925 0.000 1.246 182 R CB 0.796 30.622 30.300 -0.790 0.000 1.464 182 R HN 0.229 nan 8.270 nan 0.000 0.607 183 G N 1.755 110.452 108.800 -0.172 0.000 2.760 183 G HA2 -0.345 3.614 3.960 -0.000 0.000 0.246 183 G HA3 -0.345 3.614 3.960 -0.000 0.000 0.246 183 G C 0.687 175.492 174.900 -0.158 0.000 1.359 183 G CA 0.015 45.076 45.100 -0.065 0.000 0.861 183 G HN 0.571 nan 8.290 nan 0.000 0.541 184 E N -1.078 118.967 120.200 -0.258 0.000 2.265 184 E HA -0.140 4.209 4.350 -0.000 0.000 0.196 184 E C 1.691 178.273 176.600 -0.030 0.000 0.996 184 E CA 1.592 57.798 56.400 -0.324 0.000 0.832 184 E CB 0.002 29.496 29.700 -0.343 0.000 0.756 184 E HN 0.367 nan 8.360 nan 0.000 0.491 185 Q N 0.712 120.536 119.800 0.039 0.000 2.280 185 Q HA 0.101 4.441 4.340 -0.000 0.000 0.201 185 Q C -0.294 175.806 176.000 0.165 0.000 0.890 185 Q CA 0.198 56.061 55.803 0.100 0.000 0.947 185 Q CB 0.694 29.475 28.738 0.072 0.000 1.081 185 Q HN 0.427 nan 8.270 nan 0.000 0.502 186 E N 1.698 122.027 120.200 0.215 0.000 1.936 186 E HA 0.143 4.493 4.350 -0.000 0.000 0.267 186 E C -0.295 176.537 176.600 0.386 0.000 1.076 186 E CA -0.205 56.354 56.400 0.265 0.000 0.870 186 E CB 0.477 30.311 29.700 0.225 0.000 1.093 186 E HN 0.117 nan 8.360 nan 0.000 0.411 187 S N 2.467 118.360 115.700 0.322 0.000 2.626 187 S HA -0.036 4.433 4.470 -0.000 0.000 0.257 187 S C 1.338 176.143 174.600 0.342 0.000 1.288 187 S CA 0.011 58.411 58.200 0.334 0.000 0.980 187 S CB 1.325 64.725 63.200 0.333 0.000 0.975 187 S HN 0.478 nan 8.310 nan 0.000 0.577 188 T N -0.729 113.967 114.554 0.238 0.000 2.929 188 T HA -0.056 4.294 4.350 -0.000 0.000 0.271 188 T C 0.781 175.397 174.700 -0.140 0.000 1.085 188 T CA 1.298 63.351 62.100 -0.079 0.000 1.125 188 T CB -0.592 68.163 68.868 -0.188 0.000 0.874 188 T HN 0.687 nan 8.240 nan 0.000 0.494 189 W N 1.151 122.485 121.300 0.057 0.000 3.139 189 W HA 0.314 4.973 4.660 -0.000 0.000 0.260 189 W C 1.720 178.382 176.519 0.238 0.000 1.312 189 W CA -0.284 57.098 57.345 0.063 0.000 1.606 189 W CB 0.270 29.623 29.460 -0.179 0.000 1.118 189 W HN 0.371 nan 8.180 nan 0.000 0.675 190 E N -0.282 120.129 120.200 0.350 0.000 2.558 190 E HA 0.045 4.395 4.350 -0.000 0.000 0.205 190 E C 0.889 177.608 176.600 0.200 0.000 1.006 190 E CA 0.014 56.583 56.400 0.281 0.000 0.961 190 E CB 0.250 30.101 29.700 0.252 0.000 1.044 190 E HN -0.005 nan 8.360 nan 0.000 0.465 191 T N -1.637 112.993 114.554 0.125 0.000 2.862 191 T HA 0.553 4.903 4.350 -0.000 0.000 0.276 191 T C 0.237 174.970 174.700 0.054 0.000 0.974 191 T CA -0.657 61.466 62.100 0.037 0.000 0.966 191 T CB 1.246 70.016 68.868 -0.162 0.000 1.072 191 T HN -0.034 nan 8.240 nan 0.000 0.538 192 I N 1.873 122.486 120.570 0.071 0.000 2.495 192 I HA 0.313 4.483 4.170 -0.000 0.000 0.277 192 I C -2.595 173.514 176.117 -0.013 0.000 1.045 192 I CA -2.582 58.774 61.300 0.093 0.000 1.135 192 I CB 1.998 40.123 38.000 0.208 0.000 1.241 192 I HN 0.433 nan 8.210 nan 0.000 0.469 193 P HA -0.036 nan 4.420 nan 0.000 0.264 193 P C -0.994 176.026 177.300 -0.467 0.000 1.183 193 P CA 0.230 63.103 63.100 -0.377 0.000 0.763 193 P CB 0.396 31.633 31.700 -0.772 0.000 0.807 194 Q N 4.578 124.022 119.800 -0.593 0.000 2.456 194 Q HA 0.540 4.880 4.340 -0.000 0.000 0.284 194 Q C -3.178 172.248 176.000 -0.956 0.000 1.061 194 Q CA -2.522 52.634 55.803 -1.078 0.000 0.799 194 Q CB 2.206 30.540 28.738 -0.673 0.000 1.445 194 Q HN 0.154 nan 8.270 nan 0.000 0.411 195 P HA 0.224 nan 4.420 nan 0.000 0.282 195 P C 0.257 177.388 177.300 -0.282 0.000 1.249 195 P CA -0.275 62.406 63.100 -0.698 0.000 0.806 195 P CB 1.290 32.593 31.700 -0.663 0.000 0.984 196 C N 0.572 119.781 119.300 -0.151 0.000 2.457 196 C HA -0.007 4.452 4.460 -0.000 0.000 0.278 196 C C 1.224 176.150 174.990 -0.107 0.000 1.309 196 C CA 0.010 58.888 59.018 -0.235 0.000 1.735 196 C CB -0.941 26.578 27.740 -0.368 0.000 1.992 196 C HN 0.585 nan 8.230 nan 0.000 0.493 197 W N 2.877 124.109 121.300 -0.112 0.000 2.317 197 W HA 0.336 4.996 4.660 -0.000 0.000 0.327 197 W C -1.061 175.493 176.519 0.060 0.000 1.036 197 W CA 0.036 57.383 57.345 0.005 0.000 1.419 197 W CB 0.178 29.676 29.460 0.064 0.000 1.253 197 W HN 0.190 nan 8.180 nan 0.000 0.392 198 D N 4.317 124.719 120.400 0.003 0.000 2.454 198 D HA 0.107 4.747 4.640 -0.000 0.000 0.225 198 D C 0.130 176.477 176.300 0.079 0.000 1.081 198 D CA 0.086 54.169 54.000 0.140 0.000 0.864 198 D CB 0.852 41.776 40.800 0.206 0.000 1.040 198 D HN 0.482 nan 8.370 nan 0.000 0.517 199 E N 1.767 122.058 120.200 0.152 0.000 2.451 199 E HA 0.058 4.407 4.350 -0.000 0.000 0.194 199 E C -0.052 176.602 176.600 0.091 0.000 1.027 199 E CA -0.210 56.204 56.400 0.023 0.000 0.914 199 E CB 0.052 29.833 29.700 0.136 0.000 1.054 199 E HN 0.633 nan 8.360 nan 0.000 0.461 200 H N -1.459 117.687 119.070 0.127 0.000 3.237 200 H HA -0.151 4.405 4.556 -0.000 0.000 0.231 200 H C 1.159 176.486 175.328 -0.001 0.000 1.148 200 H CA 0.297 56.398 56.048 0.089 0.000 1.155 200 H CB -0.471 29.338 29.762 0.078 0.000 1.210 200 H HN 0.028 nan 8.280 nan 0.000 0.317 201 K N 0.314 120.755 120.400 0.070 0.000 2.228 201 K HA 0.095 4.415 4.320 -0.000 0.000 0.202 201 K C 0.447 176.777 176.600 -0.450 0.000 1.051 201 K CA 0.928 57.054 56.287 -0.268 0.000 0.960 201 K CB 0.182 32.391 32.500 -0.486 0.000 0.743 201 K HN 0.110 nan 8.250 nan 0.000 0.458 202 F N -0.597 119.513 119.950 0.265 0.000 2.598 202 F HA 0.507 5.034 4.527 -0.000 0.000 0.327 202 F C 1.365 177.236 175.800 0.120 0.000 1.057 202 F CA -0.148 58.034 58.000 0.304 0.000 0.957 202 F CB 1.374 40.754 39.000 0.633 0.000 1.278 202 F HN 0.253 nan 8.300 nan 0.000 0.484 203 G N 0.500 109.363 108.800 0.105 0.000 2.554 203 G HA2 0.083 4.042 3.960 -0.000 0.000 0.253 203 G HA3 0.083 4.042 3.960 -0.000 0.000 0.253 203 G C 0.241 174.894 174.900 -0.412 0.000 1.172 203 G CA -0.331 44.428 45.100 -0.568 0.000 0.950 203 G HN 1.269 nan 8.290 nan 0.000 0.557 204 G N -1.664 106.822 108.800 -0.523 0.000 2.606 204 G HA2 0.522 4.481 3.960 -0.000 0.000 0.262 204 G HA3 0.522 4.481 3.960 -0.000 0.000 0.262 204 G C 0.906 175.482 174.900 -0.539 0.000 1.394 204 G CA 1.088 45.722 45.100 -0.777 0.000 1.044 204 G HN 1.039 nan 8.290 nan 0.000 0.553 205 Q N -1.694 117.708 119.800 -0.664 0.000 2.181 205 Q HA -0.115 4.225 4.340 -0.000 0.000 0.205 205 Q C 0.260 175.742 176.000 -0.863 0.000 0.980 205 Q CA 1.503 56.864 55.803 -0.736 0.000 0.862 205 Q CB -0.130 28.060 28.738 -0.913 0.000 0.905 205 Q HN 0.510 nan 8.270 nan 0.000 0.429 206 Y N -0.352 119.734 120.300 -0.357 0.000 2.685 206 Y HA 0.399 4.949 4.550 -0.000 0.000 0.339 206 Y C 0.882 176.480 175.900 -0.504 0.000 0.961 206 Y CA -0.108 57.573 58.100 -0.698 0.000 1.330 206 Y CB 0.576 38.763 38.460 -0.455 0.000 1.269 206 Y HN 0.305 nan 8.280 nan 0.000 0.566 207 G N 0.714 109.418 108.800 -0.159 0.000 2.583 207 G HA2 -0.367 3.593 3.960 -0.000 0.000 0.292 207 G HA3 -0.367 3.593 3.960 -0.000 0.000 0.292 207 G C 0.386 175.328 174.900 0.070 0.000 1.203 207 G CA 0.787 45.944 45.100 0.096 0.000 0.987 207 G HN 0.276 nan 8.290 nan 0.000 0.554 208 F N 1.059 121.150 119.950 0.234 0.000 2.682 208 F HA 0.431 4.958 4.527 -0.000 0.000 0.308 208 F C 2.430 178.265 175.800 0.057 0.000 1.093 208 F CA 0.251 58.361 58.000 0.183 0.000 1.244 208 F CB 0.005 39.112 39.000 0.179 0.000 1.052 208 F HN 0.236 nan 8.300 nan 0.000 0.573 209 L N 0.613 122.022 121.223 0.310 0.000 1.990 209 L HA -0.267 4.072 4.340 -0.000 0.000 0.213 209 L C 1.944 178.896 176.870 0.136 0.000 1.072 209 L CA 1.844 56.833 54.840 0.248 0.000 0.755 209 L CB -0.667 41.524 42.059 0.220 0.000 0.889 209 L HN 0.182 nan 8.230 nan 0.000 0.432 210 D N -0.376 120.104 120.400 0.133 0.000 2.352 210 D HA -0.089 4.551 4.640 -0.000 0.000 0.232 210 D C 1.856 178.107 176.300 -0.081 0.000 1.055 210 D CA 0.516 54.577 54.000 0.101 0.000 0.891 210 D CB -0.268 40.661 40.800 0.216 0.000 0.897 210 D HN 0.365 nan 8.370 nan 0.000 0.529 211 L N -1.265 119.693 121.223 -0.442 0.000 2.307 211 L HA 0.081 4.421 4.340 -0.000 0.000 0.211 211 L C 1.237 177.762 176.870 -0.575 0.000 1.099 211 L CA 0.559 54.878 54.840 -0.868 0.000 0.816 211 L CB -0.071 41.044 42.059 -1.573 0.000 0.952 211 L HN -0.040 nan 8.230 nan 0.000 0.455 212 F N -2.138 117.862 119.950 0.083 0.000 2.592 212 F HA 0.209 4.735 4.527 -0.000 0.000 0.280 212 F C 0.964 176.884 175.800 0.200 0.000 1.083 212 F CA -0.120 57.977 58.000 0.161 0.000 1.365 212 F CB -0.038 39.016 39.000 0.089 0.000 1.100 212 F HN -0.297 nan 8.300 nan 0.000 0.633 213 T N 0.884 115.601 114.554 0.271 0.000 2.893 213 T HA 0.417 4.767 4.350 -0.000 0.000 0.293 213 T C -1.094 173.659 174.700 0.088 0.000 1.027 213 T CA -0.765 61.429 62.100 0.156 0.000 0.988 213 T CB 2.423 71.351 68.868 0.100 0.000 1.043 213 T HN -0.088 nan 8.240 nan 0.000 0.461 214 K N 2.692 123.124 120.400 0.053 0.000 2.413 214 K HA 0.505 4.824 4.320 -0.000 0.000 0.257 214 K C -1.181 175.413 176.600 -0.011 0.000 0.946 214 K CA -0.627 55.675 56.287 0.026 0.000 0.823 214 K CB 1.127 33.651 32.500 0.040 0.000 1.109 214 K HN 0.489 nan 8.250 nan 0.000 0.427 215 D N 1.358 121.736 120.400 -0.037 0.000 2.506 215 D HA 0.301 4.941 4.640 -0.000 0.000 0.254 215 D C 0.603 176.866 176.300 -0.061 0.000 1.089 215 D CA -0.458 53.504 54.000 -0.064 0.000 1.050 215 D CB 2.008 42.748 40.800 -0.099 0.000 1.221 215 D HN 0.515 nan 8.370 nan 0.000 0.589 216 T N -0.835 113.678 114.554 -0.069 0.000 2.770 216 T HA 0.166 4.516 4.350 -0.000 0.000 0.263 216 T C 1.041 175.699 174.700 -0.069 0.000 1.039 216 T CA 1.096 63.160 62.100 -0.059 0.000 1.142 216 T CB -0.277 68.556 68.868 -0.057 0.000 0.868 216 T HN 0.448 nan 8.240 nan 0.000 0.435 217 G N 0.734 109.478 108.800 -0.092 0.000 2.736 217 G HA2 0.452 4.412 3.960 -0.000 0.000 0.229 217 G HA3 0.452 4.412 3.960 -0.000 0.000 0.229 217 G C -0.526 174.281 174.900 -0.154 0.000 1.380 217 G CA -0.562 44.477 45.100 -0.102 0.000 1.040 217 G HN 0.198 nan 8.290 nan 0.000 0.568 218 T N 2.355 116.802 114.554 -0.177 0.000 2.901 218 T HA 0.391 4.741 4.350 -0.000 0.000 0.301 218 T C -2.146 172.386 174.700 -0.281 0.000 1.012 218 T CA -0.249 61.657 62.100 -0.323 0.000 1.135 218 T CB 1.114 69.847 68.868 -0.225 0.000 0.936 218 T HN 0.159 nan 8.240 nan 0.000 0.539 219 P HA 0.367 nan 4.420 nan 0.000 0.268 219 P C -0.855 176.500 177.300 0.092 0.000 1.204 219 P CA -0.315 62.705 63.100 -0.133 0.000 0.768 219 P CB 0.418 32.031 31.700 -0.145 0.000 0.842 220 A N 3.285 126.203 122.820 0.164 0.000 2.279 220 A HA 0.348 4.668 4.320 -0.000 0.000 0.303 220 A C -0.007 177.735 177.584 0.264 0.000 1.108 220 A CA -0.660 51.516 52.037 0.231 0.000 0.830 220 A CB 0.367 19.544 19.000 0.296 0.000 1.106 220 A HN 0.457 nan 8.150 nan 0.000 0.493 221 K N 0.978 121.387 120.400 0.014 0.000 2.412 221 K HA 0.285 4.604 4.320 -0.000 0.000 0.281 221 K C -0.075 176.474 176.600 -0.086 0.000 1.027 221 K CA 0.357 56.541 56.287 -0.171 0.000 0.989 221 K CB 0.292 32.600 32.500 -0.319 0.000 0.935 221 K HN 0.819 nan 8.250 nan 0.000 0.475 222 Q N 1.893 121.609 119.800 -0.141 0.000 2.575 222 Q HA 0.462 4.802 4.340 -0.000 0.000 0.290 222 Q C -1.161 174.637 176.000 -0.337 0.000 0.963 222 Q CA -1.079 54.558 55.803 -0.276 0.000 0.783 222 Q CB 1.005 29.712 28.738 -0.052 0.000 1.467 222 Q HN 0.472 nan 8.270 nan 0.000 0.402 223 F N -0.876 118.796 119.950 -0.464 0.000 2.575 223 F HA 0.891 5.418 4.527 -0.000 0.000 0.330 223 F C -1.009 174.478 175.800 -0.523 0.000 1.056 223 F CA -0.827 56.871 58.000 -0.504 0.000 0.964 223 F CB 1.859 40.591 39.000 -0.446 0.000 1.258 223 F HN 0.778 nan 8.300 nan 0.000 0.484 224 K N 0.847 120.853 120.400 -0.658 0.000 2.598 224 K HA 0.530 4.850 4.320 -0.000 0.000 0.271 224 K C -2.608 173.289 176.600 -1.172 0.000 0.947 224 K CA -0.916 54.934 56.287 -0.730 0.000 0.854 224 K CB 1.558 33.959 32.500 -0.163 0.000 1.401 224 K HN 0.796 nan 8.250 nan 0.000 0.415 225 Y N -0.058 119.811 120.300 -0.718 0.000 2.581 225 Y HA 0.554 5.104 4.550 -0.000 0.000 0.345 225 Y C -0.600 175.066 175.900 -0.389 0.000 1.036 225 Y CA -0.787 56.885 58.100 -0.713 0.000 1.042 225 Y CB 3.074 40.736 38.460 -1.329 0.000 1.289 225 Y HN 0.647 nan 8.280 nan 0.000 0.471 226 T N 1.904 116.631 114.554 0.289 0.000 2.879 226 T HA 0.241 4.591 4.350 -0.000 0.000 0.290 226 T C -0.956 173.841 174.700 0.161 0.000 0.993 226 T CA -1.028 61.179 62.100 0.177 0.000 0.975 226 T CB 1.147 70.091 68.868 0.128 0.000 0.981 226 T HN 0.573 nan 8.240 nan 0.000 0.439 227 N N 1.677 120.391 118.700 0.024 0.000 2.515 227 N HA 0.514 5.254 4.740 -0.000 0.000 0.279 227 N C -0.863 174.643 175.510 -0.007 0.000 1.164 227 N CA -0.475 52.526 53.050 -0.081 0.000 0.982 227 N CB 1.355 39.454 38.487 -0.647 0.000 1.170 227 N HN 0.730 nan 8.380 nan 0.000 0.474 228 A N 4.235 127.060 122.820 0.008 0.000 2.508 228 A HA 0.422 4.742 4.320 -0.000 0.000 0.336 228 A C -1.748 175.802 177.584 -0.057 0.000 1.360 228 A CA -1.489 50.514 52.037 -0.056 0.000 0.841 228 A CB 0.957 19.916 19.000 -0.068 0.000 1.136 228 A HN 0.545 nan 8.150 nan 0.000 0.489 229 P HA -0.259 nan 4.420 nan 0.000 0.218 229 P C 1.107 178.388 177.300 -0.032 0.000 1.154 229 P CA 1.898 65.074 63.100 0.127 0.000 0.872 229 P CB 0.194 32.067 31.700 0.289 0.000 0.790 230 D N -0.652 119.529 120.400 -0.364 0.000 2.219 230 D HA -0.115 4.525 4.640 -0.000 0.000 0.205 230 D C 1.701 177.811 176.300 -0.318 0.000 0.970 230 D CA 1.454 55.191 54.000 -0.439 0.000 0.851 230 D CB -0.841 39.397 40.800 -0.936 0.000 0.943 230 D HN 0.149 nan 8.370 nan 0.000 0.488 231 A N 1.126 123.784 122.820 -0.270 0.000 1.872 231 A HA -0.136 4.184 4.320 -0.000 0.000 0.214 231 A C 1.849 179.377 177.584 -0.093 0.000 1.187 231 A CA 1.617 53.549 52.037 -0.176 0.000 0.614 231 A CB -0.476 18.463 19.000 -0.102 0.000 0.826 231 A HN 0.064 nan 8.150 nan 0.000 0.442 232 D N 0.155 120.546 120.400 -0.015 0.000 2.144 232 D HA 0.007 4.647 4.640 -0.000 0.000 0.199 232 D C 2.110 178.451 176.300 0.067 0.000 0.984 232 D CA 1.424 55.464 54.000 0.066 0.000 0.834 232 D CB -0.232 40.667 40.800 0.164 0.000 0.955 232 D HN 0.425 nan 8.370 nan 0.000 0.465 233 A N 0.416 123.259 122.820 0.039 0.000 1.930 233 A HA -0.142 4.177 4.320 -0.000 0.000 0.217 233 A C 2.123 179.667 177.584 -0.068 0.000 1.175 233 A CA 1.251 53.297 52.037 0.016 0.000 0.627 233 A CB -0.431 18.608 19.000 0.065 0.000 0.815 233 A HN 0.108 nan 8.150 nan 0.000 0.443 234 R N -0.316 120.098 120.500 -0.144 0.000 2.115 234 R HA -0.060 4.280 4.340 -0.000 0.000 0.230 234 R C 2.193 178.380 176.300 -0.189 0.000 1.111 234 R CA 1.262 57.200 56.100 -0.269 0.000 0.976 234 R CB -0.344 29.721 30.300 -0.392 0.000 0.870 234 R HN 0.431 nan 8.270 nan 0.000 0.445 235 A N 0.180 122.960 122.820 -0.068 0.000 1.933 235 A HA -0.088 4.232 4.320 -0.000 0.000 0.218 235 A C 2.179 179.900 177.584 0.229 0.000 1.175 235 A CA 1.428 53.496 52.037 0.052 0.000 0.628 235 A CB -0.358 18.662 19.000 0.034 0.000 0.814 235 A HN 0.222 nan 8.150 nan 0.000 0.444 236 V N -0.081 119.923 119.914 0.149 0.000 2.379 236 V HA -0.281 3.839 4.120 -0.000 0.000 0.245 236 V C 2.705 178.815 176.094 0.026 0.000 1.044 236 V CA 2.168 64.545 62.300 0.128 0.000 1.036 236 V CB -0.750 31.055 31.823 -0.031 0.000 0.664 236 V HN 0.790 nan 8.190 nan 0.000 0.453 237 Q N 0.194 119.975 119.800 -0.031 0.000 2.061 237 Q HA -0.245 4.095 4.340 -0.000 0.000 0.204 237 Q C 2.217 178.232 176.000 0.025 0.000 0.984 237 Q CA 2.286 58.086 55.803 -0.005 0.000 0.846 237 Q CB -0.288 28.369 28.738 -0.134 0.000 0.902 237 Q HN 0.614 nan 8.270 nan 0.000 0.421 238 A N -0.097 122.694 122.820 -0.048 0.000 1.930 238 A HA -0.135 4.184 4.320 -0.000 0.000 0.217 238 A C 2.191 179.971 177.584 0.327 0.000 1.175 238 A CA 1.801 53.899 52.037 0.101 0.000 0.627 238 A CB -0.829 18.258 19.000 0.145 0.000 0.815 238 A HN 0.508 nan 8.150 nan 0.000 0.443 239 T N -1.523 113.301 114.554 0.449 0.000 2.867 239 T HA -0.132 4.218 4.350 -0.000 0.000 0.268 239 T C 1.724 176.602 174.700 0.298 0.000 1.057 239 T CA 1.482 63.937 62.100 0.592 0.000 1.136 239 T CB -0.391 68.953 68.868 0.794 0.000 0.874 239 T HN 0.599 nan 8.240 nan 0.000 0.466 240 Y N 0.356 120.605 120.300 -0.085 0.000 2.145 240 Y HA -0.159 4.391 4.550 -0.000 0.000 0.286 240 Y C 1.898 177.531 175.900 -0.446 0.000 1.145 240 Y CA 0.962 58.790 58.100 -0.453 0.000 1.148 240 Y CB -0.512 37.465 38.460 -0.805 0.000 0.981 240 Y HN 0.253 nan 8.280 nan 0.000 0.507 241 W N -0.003 121.061 121.300 -0.393 0.000 2.388 241 W HA -0.094 4.566 4.660 -0.000 0.000 0.294 241 W C 2.708 178.637 176.519 -0.983 0.000 1.212 241 W CA 1.439 58.190 57.345 -0.989 0.000 1.271 241 W CB -0.641 28.142 29.460 -1.128 0.000 1.126 241 W HN 0.145 nan 8.180 nan 0.000 0.535 242 A N 0.187 122.828 122.820 -0.299 0.000 1.902 242 A HA -0.284 4.036 4.320 -0.000 0.000 0.217 242 A C 1.579 178.987 177.584 -0.294 0.000 1.181 242 A CA 2.287 54.179 52.037 -0.241 0.000 0.623 242 A CB -1.062 17.334 19.000 -1.006 0.000 0.818 242 A HN 0.335 nan 8.150 nan 0.000 0.443 243 D N -1.244 118.974 120.400 -0.302 0.000 2.097 243 D HA -0.170 4.470 4.640 -0.000 0.000 0.195 243 D C 2.157 178.271 176.300 -0.311 0.000 0.989 243 D CA 1.501 55.341 54.000 -0.267 0.000 0.827 243 D CB -0.077 40.662 40.800 -0.101 0.000 0.966 243 D HN 0.340 nan 8.370 nan 0.000 0.456 244 Q N -0.446 119.074 119.800 -0.467 0.000 2.061 244 Q HA -0.150 4.189 4.340 -0.000 0.000 0.204 244 Q C 2.246 178.198 176.000 -0.080 0.000 0.984 244 Q CA 1.081 56.657 55.803 -0.378 0.000 0.846 244 Q CB -0.573 27.802 28.738 -0.604 0.000 0.902 244 Q HN 0.574 nan 8.270 nan 0.000 0.421 245 W N 0.309 121.601 121.300 -0.013 0.000 2.388 245 W HA 0.025 4.685 4.660 -0.000 0.000 0.294 245 W C 2.329 178.843 176.519 -0.009 0.000 1.212 245 W CA 0.760 58.138 57.345 0.054 0.000 1.271 245 W CB -1.077 28.472 29.460 0.149 0.000 1.126 245 W HN 0.170 nan 8.180 nan 0.000 0.535 246 A N 0.616 123.359 122.820 -0.128 0.000 1.898 246 A HA -0.194 4.126 4.320 -0.000 0.000 0.216 246 A C 2.048 179.504 177.584 -0.214 0.000 1.181 246 A CA 1.806 53.498 52.037 -0.575 0.000 0.620 246 A CB -0.668 17.722 19.000 -1.016 0.000 0.819 246 A HN 0.246 nan 8.150 nan 0.000 0.442 247 K N -0.153 120.158 120.400 -0.148 0.000 2.148 247 K HA -0.108 4.212 4.320 -0.000 0.000 0.204 247 K C 1.675 178.265 176.600 -0.017 0.000 1.050 247 K CA 1.361 57.597 56.287 -0.085 0.000 0.942 247 K CB -0.122 32.325 32.500 -0.089 0.000 0.724 247 K HN 0.610 nan 8.250 nan 0.000 0.446 248 E N 0.575 120.796 120.200 0.036 0.000 2.409 248 E HA -0.162 4.187 4.350 -0.000 0.000 0.198 248 E C 0.963 177.597 176.600 0.057 0.000 1.024 248 E CA 0.739 57.179 56.400 0.066 0.000 0.861 248 E CB 0.151 29.927 29.700 0.126 0.000 0.788 248 E HN 0.364 nan 8.360 nan 0.000 0.521 249 Q N -0.789 119.044 119.800 0.056 0.000 2.159 249 Q HA 0.181 4.521 4.340 -0.000 0.000 0.217 249 Q C 0.604 176.625 176.000 0.035 0.000 0.818 249 Q CA 0.200 56.040 55.803 0.063 0.000 1.008 249 Q CB 1.502 30.315 28.738 0.125 0.000 1.148 249 Q HN 0.312 nan 8.270 nan 0.000 0.491 250 G N 1.633 110.435 108.800 0.003 0.000 2.168 250 G HA2 -0.259 3.701 3.960 -0.000 0.000 0.257 250 G HA3 -0.259 3.701 3.960 -0.000 0.000 0.257 250 G C 0.159 175.044 174.900 -0.025 0.000 0.997 250 G CA 0.441 45.535 45.100 -0.011 0.000 0.708 250 G HN 0.058 nan 8.290 nan 0.000 0.520 251 K N -0.181 120.186 120.400 -0.056 0.000 2.210 251 K HA 0.796 5.116 4.320 -0.000 0.000 0.236 251 K C 0.045 176.536 176.600 -0.181 0.000 1.016 251 K CA -0.119 56.113 56.287 -0.092 0.000 0.913 251 K CB 1.700 34.149 32.500 -0.085 0.000 1.141 251 K HN 0.438 nan 8.250 nan 0.000 0.462 252 S N -0.547 115.047 115.700 -0.176 0.000 2.540 252 S HA 0.423 4.893 4.470 -0.000 0.000 0.275 252 S C -0.706 173.805 174.600 -0.149 0.000 1.123 252 S CA -0.709 57.386 58.200 -0.175 0.000 0.907 252 S CB 1.006 64.143 63.200 -0.104 0.000 1.081 252 S HN 0.315 nan 8.310 nan 0.000 0.476 253 V N 2.310 122.132 119.914 -0.153 0.000 2.771 253 V HA 0.458 4.578 4.120 -0.000 0.000 0.355 253 V C 1.395 177.453 176.094 -0.061 0.000 1.289 253 V CA 0.306 62.589 62.300 -0.029 0.000 1.231 253 V CB -0.462 31.393 31.823 0.053 0.000 1.396 253 V HN 0.792 nan 8.190 nan 0.000 0.628 254 S N 2.205 117.842 115.700 -0.105 0.000 2.372 254 S HA -0.264 4.206 4.470 -0.000 0.000 0.227 254 S C 1.923 176.425 174.600 -0.163 0.000 1.044 254 S CA 3.055 61.166 58.200 -0.147 0.000 1.050 254 S CB -0.384 62.742 63.200 -0.123 0.000 0.901 254 S HN 0.794 nan 8.310 nan 0.000 0.447 255 T N 1.307 115.790 114.554 -0.118 0.000 2.720 255 T HA -0.066 4.284 4.350 -0.000 0.000 0.268 255 T C 2.121 176.680 174.700 -0.234 0.000 1.037 255 T CA 1.722 63.739 62.100 -0.139 0.000 1.144 255 T CB -0.600 68.222 68.868 -0.076 0.000 0.864 255 T HN 0.455 nan 8.240 nan 0.000 0.444 256 S N 0.637 116.206 115.700 -0.219 0.000 2.383 256 S HA -0.039 4.431 4.470 -0.000 0.000 0.227 256 S C 2.308 176.588 174.600 -0.534 0.000 1.026 256 S CA 0.518 58.428 58.200 -0.484 0.000 0.981 256 S CB -0.388 62.727 63.200 -0.141 0.000 0.818 256 S HN 0.272 nan 8.310 nan 0.000 0.472 257 V N 1.741 121.463 119.914 -0.321 0.000 2.407 257 V HA -0.160 3.960 4.120 -0.000 0.000 0.248 257 V C 2.563 178.368 176.094 -0.482 0.000 1.055 257 V CA 1.931 63.957 62.300 -0.456 0.000 1.049 257 V CB -1.394 30.069 31.823 -0.599 0.000 0.662 257 V HN 0.588 nan 8.190 nan 0.000 0.455 258 G N -0.410 108.154 108.800 -0.393 0.000 2.402 258 G HA2 -0.225 3.735 3.960 -0.000 0.000 0.216 258 G HA3 -0.225 3.735 3.960 -0.000 0.000 0.216 258 G C 1.671 176.369 174.900 -0.336 0.000 1.162 258 G CA 0.761 45.671 45.100 -0.316 0.000 0.777 258 G HN 0.471 nan 8.290 nan 0.000 0.539 259 K N 0.549 120.664 120.400 -0.475 0.000 2.026 259 K HA 0.086 4.406 4.320 -0.000 0.000 0.208 259 K C 2.939 179.326 176.600 -0.356 0.000 1.048 259 K CA 1.014 57.003 56.287 -0.498 0.000 0.929 259 K CB -0.225 31.798 32.500 -0.796 0.000 0.713 259 K HN 0.248 nan 8.250 nan 0.000 0.439 260 A N 0.859 123.370 122.820 -0.514 0.000 1.933 260 A HA -0.159 4.161 4.320 -0.000 0.000 0.218 260 A C 2.188 179.848 177.584 0.125 0.000 1.175 260 A CA 2.037 54.089 52.037 0.023 0.000 0.628 260 A CB -0.934 18.207 19.000 0.235 0.000 0.814 260 A HN 0.261 nan 8.150 nan 0.000 0.444 261 T N -0.487 114.069 114.554 0.004 0.000 2.777 261 T HA -0.122 4.228 4.350 -0.000 0.000 0.266 261 T C 1.975 176.718 174.700 0.071 0.000 1.040 261 T CA 1.670 63.793 62.100 0.039 0.000 1.141 261 T CB -0.147 68.678 68.868 -0.072 0.000 0.868 261 T HN 0.638 nan 8.240 nan 0.000 0.444 262 K N 0.839 121.240 120.400 0.002 0.000 2.057 262 K HA 0.005 4.325 4.320 -0.000 0.000 0.206 262 K C 2.408 179.136 176.600 0.212 0.000 1.050 262 K CA 1.133 57.391 56.287 -0.048 0.000 0.935 262 K CB -0.249 31.983 32.500 -0.446 0.000 0.715 262 K HN 0.270 nan 8.250 nan 0.000 0.439 263 M N 0.051 119.873 119.600 0.369 0.000 2.108 263 M HA -0.101 4.379 4.480 -0.000 0.000 0.261 263 M C 1.874 178.395 176.300 0.368 0.000 1.066 263 M CA 2.162 57.754 55.300 0.486 0.000 1.107 263 M CB -0.331 32.565 32.600 0.494 0.000 1.356 263 M HN 0.316 nan 8.290 nan 0.000 0.406 264 G N -0.492 108.467 108.800 0.264 0.000 2.471 264 G HA2 -0.229 3.731 3.960 -0.000 0.000 0.219 264 G HA3 -0.229 3.731 3.960 -0.000 0.000 0.219 264 G C 1.144 176.264 174.900 0.367 0.000 1.125 264 G CA 0.983 46.214 45.100 0.218 0.000 0.775 264 G HN 0.457 nan 8.290 nan 0.000 0.548 265 D N -0.181 120.378 120.400 0.265 0.000 2.103 265 D HA -0.065 4.575 4.640 -0.000 0.000 0.199 265 D C 1.946 178.246 176.300 -0.000 0.000 0.978 265 D CA 0.595 54.698 54.000 0.172 0.000 0.829 265 D CB -0.107 40.765 40.800 0.121 0.000 0.981 265 D HN 0.375 nan 8.370 nan 0.000 0.464 266 Y N 0.175 120.521 120.300 0.076 0.000 2.373 266 Y HA -0.047 4.503 4.550 -0.000 0.000 0.293 266 Y C 2.044 177.885 175.900 -0.098 0.000 1.129 266 Y CA 0.262 58.358 58.100 -0.006 0.000 1.226 266 Y CB -0.210 38.274 38.460 0.040 0.000 1.000 266 Y HN -0.004 nan 8.280 nan 0.000 0.549 267 L N 0.699 122.049 121.223 0.212 0.000 2.349 267 L HA -0.168 4.171 4.340 -0.000 0.000 0.220 267 L C 1.910 178.649 176.870 -0.220 0.000 1.130 267 L CA 1.420 56.383 54.840 0.205 0.000 0.791 267 L CB -0.439 41.877 42.059 0.428 0.000 0.918 267 L HN 0.075 nan 8.230 nan 0.000 0.444 268 R N -2.160 118.048 120.500 -0.487 0.000 2.241 268 R HA -0.167 4.173 4.340 -0.000 0.000 0.224 268 R C 1.698 177.567 176.300 -0.718 0.000 1.101 268 R CA 0.991 56.379 56.100 -1.187 0.000 0.995 268 R CB -0.371 29.456 30.300 -0.789 0.000 0.870 268 R HN 0.370 nan 8.270 nan 0.000 0.463 269 Y N 0.651 120.675 120.300 -0.460 0.000 2.403 269 Y HA -0.175 4.375 4.550 -0.000 0.000 0.291 269 Y C 2.539 178.404 175.900 -0.057 0.000 1.143 269 Y CA 1.472 59.418 58.100 -0.257 0.000 1.257 269 Y CB -0.064 38.011 38.460 -0.642 0.000 0.984 269 Y HN 0.100 nan 8.280 nan 0.000 0.550 270 S N -1.315 114.420 115.700 0.058 0.000 2.561 270 S HA -0.086 4.383 4.470 -0.000 0.000 0.225 270 S C 1.493 176.237 174.600 0.240 0.000 0.977 270 S CA 0.312 58.662 58.200 0.249 0.000 0.926 270 S CB -0.769 62.646 63.200 0.358 0.000 0.769 270 S HN 0.221 nan 8.310 nan 0.000 0.533 271 F N 1.262 121.089 119.950 -0.205 0.000 2.661 271 F HA 0.427 4.954 4.527 -0.000 0.000 0.298 271 F C 0.370 175.364 175.800 -1.344 0.000 1.137 271 F CA -1.496 56.078 58.000 -0.710 0.000 1.454 271 F CB -0.941 37.530 39.000 -0.881 0.000 1.103 271 F HN 0.159 nan 8.300 nan 0.000 0.577 272 F N -0.115 119.569 119.950 -0.444 0.000 2.425 272 F HA 0.272 4.799 4.527 -0.000 0.000 0.331 272 F C 0.589 176.128 175.800 -0.434 0.000 1.085 272 F CA -1.773 55.894 58.000 -0.555 0.000 1.028 272 F CB 0.472 39.116 39.000 -0.593 0.000 1.177 272 F HN -0.289 nan 8.300 nan 0.000 0.487 273 D N 1.700 122.003 120.400 -0.161 0.000 2.472 273 D HA -0.012 4.628 4.640 -0.000 0.000 0.237 273 D C 1.317 177.493 176.300 -0.206 0.000 1.141 273 D CA 0.228 54.208 54.000 -0.033 0.000 0.875 273 D CB 0.878 41.730 40.800 0.087 0.000 1.192 273 D HN 0.600 nan 8.370 nan 0.000 0.450 274 K N 2.021 122.325 120.400 -0.160 0.000 2.052 274 K HA -0.268 4.052 4.320 -0.000 0.000 0.215 274 K C 0.377 176.749 176.600 -0.379 0.000 1.053 274 K CA 1.590 57.687 56.287 -0.317 0.000 0.934 274 K CB -0.155 32.114 32.500 -0.385 0.000 0.717 274 K HN 0.610 nan 8.250 nan 0.000 0.450 275 Y N -0.782 119.648 120.300 0.216 0.000 2.720 275 Y HA 0.244 4.794 4.550 -0.000 0.000 0.277 275 Y C -0.801 175.319 175.900 0.367 0.000 1.144 275 Y CA -0.724 57.575 58.100 0.332 0.000 1.221 275 Y CB -0.085 38.605 38.460 0.384 0.000 1.163 275 Y HN 0.023 nan 8.280 nan 0.000 0.537 276 F N -0.120 119.972 119.950 0.237 0.000 3.027 276 F HA -0.303 4.224 4.527 -0.000 0.000 0.276 276 F C 0.488 176.355 175.800 0.111 0.000 0.967 276 F CA 0.127 58.227 58.000 0.167 0.000 0.929 276 F CB -1.043 38.017 39.000 0.099 0.000 0.873 276 F HN 0.062 nan 8.300 nan 0.000 0.787 277 R N 0.888 121.492 120.500 0.174 0.000 2.457 277 R HA 0.394 4.734 4.340 -0.000 0.000 0.284 277 R C 0.547 176.892 176.300 0.076 0.000 1.024 277 R CA -0.928 55.191 56.100 0.033 0.000 1.025 277 R CB 0.832 31.005 30.300 -0.213 0.000 1.063 277 R HN 0.260 nan 8.270 nan 0.000 0.493 278 K N 1.880 122.309 120.400 0.049 0.000 2.489 278 K HA 0.058 4.378 4.320 -0.000 0.000 0.278 278 K C 0.344 176.990 176.600 0.078 0.000 1.000 278 K CA 0.005 56.331 56.287 0.065 0.000 1.012 278 K CB 0.369 32.897 32.500 0.047 0.000 0.903 278 K HN 0.265 nan 8.250 nan 0.000 0.485 279 I N 2.587 123.206 120.570 0.081 0.000 2.517 279 I HA -0.013 4.157 4.170 -0.000 0.000 0.285 279 I C 1.549 177.726 176.117 0.099 0.000 1.106 279 I CA 0.909 62.269 61.300 0.099 0.000 1.402 279 I CB -0.247 37.798 38.000 0.076 0.000 1.399 279 I HN 1.046 nan 8.210 nan 0.000 0.535 280 G N 5.861 114.729 108.800 0.114 0.000 2.217 280 G HA2 -0.256 3.704 3.960 -0.000 0.000 0.246 280 G HA3 -0.256 3.704 3.960 -0.000 0.000 0.246 280 G C 0.382 175.326 174.900 0.073 0.000 0.990 280 G CA -0.207 44.949 45.100 0.093 0.000 0.627 280 G HN 0.596 nan 8.290 nan 0.000 0.522 281 Q N 0.066 119.908 119.800 0.070 0.000 3.180 281 Q HA 0.216 4.556 4.340 -0.000 0.000 0.317 281 Q C -1.788 174.232 176.000 0.033 0.000 0.824 281 Q CA -1.164 54.666 55.803 0.045 0.000 0.926 281 Q CB 2.077 30.831 28.738 0.028 0.000 1.487 281 Q HN 0.345 nan 8.270 nan 0.000 0.389 282 P HA -0.244 nan 4.420 nan 0.000 0.220 282 P C 1.112 178.324 177.300 -0.147 0.000 1.144 282 P CA 1.546 64.669 63.100 0.039 0.000 0.800 282 P CB 0.277 32.159 31.700 0.304 0.000 0.772 283 S N -2.301 113.358 115.700 -0.067 0.000 2.522 283 S HA -0.011 4.458 4.470 -0.000 0.000 0.227 283 S C 1.002 175.527 174.600 -0.125 0.000 0.986 283 S CA -0.045 58.092 58.200 -0.105 0.000 0.929 283 S CB -0.585 62.589 63.200 -0.042 0.000 0.769 283 S HN 0.259 nan 8.310 nan 0.000 0.529 284 Q N 1.079 120.821 119.800 -0.097 0.000 2.282 284 Q HA 0.696 5.036 4.340 -0.000 0.000 0.260 284 Q C -0.623 175.337 176.000 -0.068 0.000 0.964 284 Q CA -0.654 55.106 55.803 -0.071 0.000 0.880 284 Q CB 1.821 30.541 28.738 -0.031 0.000 1.286 284 Q HN 0.417 nan 8.270 nan 0.000 0.445 285 A N 1.808 124.596 122.820 -0.054 0.000 2.462 285 A HA 0.489 4.809 4.320 -0.000 0.000 0.243 285 A C 0.511 178.108 177.584 0.022 0.000 1.076 285 A CA 0.266 52.294 52.037 -0.015 0.000 0.773 285 A CB 0.134 19.125 19.000 -0.015 0.000 1.010 285 A HN 0.774 nan 8.150 nan 0.000 0.493 286 G N -0.017 108.826 108.800 0.072 0.000 2.572 286 G HA2 0.422 4.382 3.960 -0.000 0.000 0.261 286 G HA3 0.422 4.382 3.960 -0.000 0.000 0.261 286 G C 0.724 175.661 174.900 0.062 0.000 1.197 286 G CA 0.410 45.564 45.100 0.091 0.000 0.870 286 G HN 1.233 nan 8.290 nan 0.000 0.548 287 T N -2.461 112.129 114.554 0.059 0.000 3.174 287 T HA 0.558 4.908 4.350 -0.000 0.000 0.269 287 T C 1.107 175.827 174.700 0.033 0.000 1.017 287 T CA 0.715 62.834 62.100 0.032 0.000 0.899 287 T CB 0.078 68.966 68.868 0.033 0.000 1.077 287 T HN 1.873 nan 8.240 nan 0.000 0.552 288 G N 1.147 109.978 108.800 0.052 0.000 2.013 288 G HA2 -0.083 3.877 3.960 -0.000 0.000 0.076 288 G HA3 -0.083 3.877 3.960 -0.000 0.000 0.076 288 G C -0.113 174.864 174.900 0.128 0.000 1.053 288 G CA -0.295 44.815 45.100 0.016 0.000 1.230 288 G HN 0.120 nan 8.290 nan 0.000 0.431 289 Y N 3.054 123.467 120.300 0.188 0.000 2.639 289 Y HA 0.038 4.588 4.550 -0.000 0.000 0.297 289 Y C 2.547 178.485 175.900 0.063 0.000 1.151 289 Y CA 1.745 59.945 58.100 0.168 0.000 1.335 289 Y CB 0.056 38.597 38.460 0.134 0.000 0.994 289 Y HN 0.492 nan 8.280 nan 0.000 0.548 290 D N -1.036 119.488 120.400 0.207 0.000 2.378 290 D HA -0.036 4.604 4.640 -0.000 0.000 0.227 290 D C 1.484 177.839 176.300 0.092 0.000 1.012 290 D CA 0.851 54.928 54.000 0.128 0.000 0.905 290 D CB -0.249 40.615 40.800 0.106 0.000 0.895 290 D HN 0.225 nan 8.370 nan 0.000 0.532 291 A N -0.329 122.571 122.820 0.133 0.000 2.423 291 A HA 0.612 4.932 4.320 -0.000 0.000 0.246 291 A C 0.913 178.456 177.584 -0.068 0.000 1.278 291 A CA -0.024 52.096 52.037 0.138 0.000 0.903 291 A CB 0.050 19.250 19.000 0.332 0.000 0.997 291 A HN 0.294 nan 8.150 nan 0.000 0.510 292 A N 0.234 122.829 122.820 -0.375 0.000 2.260 292 A HA 0.562 4.882 4.320 -0.000 0.000 0.314 292 A C 0.452 177.511 177.584 -0.874 0.000 1.257 292 A CA -0.367 51.023 52.037 -1.078 0.000 0.871 292 A CB 0.024 18.046 19.000 -1.629 0.000 1.166 292 A HN 0.646 nan 8.150 nan 0.000 0.522 293 H N -0.025 118.708 119.070 -0.561 0.000 2.563 293 H HA 0.197 4.753 4.556 -0.000 0.000 0.264 293 H C -0.288 174.824 175.328 -0.360 0.000 0.957 293 H CA 0.302 56.139 56.048 -0.353 0.000 1.173 293 H CB -0.515 29.111 29.762 -0.226 0.000 1.420 293 H HN 0.709 nan 8.280 nan 0.000 0.551 294 Y N -0.700 119.264 120.300 -0.560 0.000 4.409 294 Y HA -0.226 4.324 4.550 -0.000 0.000 0.228 294 Y C -0.361 175.100 175.900 -0.733 0.000 1.108 294 Y CA 0.234 57.808 58.100 -0.877 0.000 1.955 294 Y CB -2.219 35.817 38.460 -0.707 0.000 1.615 294 Y HN 0.263 nan 8.280 nan 0.000 0.665 295 L N -0.078 121.109 121.223 -0.059 0.000 2.313 295 L HA 0.523 4.863 4.340 -0.000 0.000 0.268 295 L C 0.399 177.389 176.870 0.201 0.000 1.010 295 L CA -1.212 53.596 54.840 -0.054 0.000 0.814 295 L CB 1.379 43.255 42.059 -0.303 0.000 1.304 295 L HN -0.077 nan 8.230 nan 0.000 0.441 296 L N 1.793 123.155 121.223 0.231 0.000 2.363 296 L HA 0.179 4.519 4.340 -0.000 0.000 0.286 296 L C 0.657 177.698 176.870 0.285 0.000 1.106 296 L CA -0.155 54.905 54.840 0.367 0.000 0.859 296 L CB 0.640 42.931 42.059 0.385 0.000 1.223 296 L HN 0.753 nan 8.230 nan 0.000 0.446 297 S N 2.270 118.140 115.700 0.283 0.000 2.652 297 S HA 0.086 4.555 4.470 -0.000 0.000 0.267 297 S C 0.963 175.688 174.600 0.209 0.000 1.201 297 S CA -0.670 57.623 58.200 0.154 0.000 0.996 297 S CB 0.685 63.939 63.200 0.090 0.000 1.054 297 S HN 0.742 nan 8.310 nan 0.000 0.561 298 W N 1.277 122.510 121.300 -0.113 0.000 2.421 298 W HA 0.019 4.679 4.660 -0.000 0.000 0.270 298 W C -0.089 176.574 176.519 0.240 0.000 1.233 298 W CA 1.499 58.801 57.345 -0.071 0.000 1.226 298 W CB -0.191 29.234 29.460 -0.058 0.000 1.121 298 W HN 0.824 nan 8.180 nan 0.000 0.579 299 Y N -2.745 117.719 120.300 0.274 0.000 2.932 299 Y HA 0.353 4.903 4.550 -0.000 0.000 0.384 299 Y C -1.871 174.227 175.900 0.329 0.000 1.193 299 Y CA -2.421 55.810 58.100 0.217 0.000 1.161 299 Y CB -0.340 38.207 38.460 0.145 0.000 1.500 299 Y HN -0.013 nan 8.280 nan 0.000 0.463 300 Y N 0.312 120.912 120.300 0.501 0.000 2.504 300 Y HA 1.033 5.583 4.550 -0.000 0.000 0.344 300 Y C -1.266 174.978 175.900 0.573 0.000 1.023 300 Y CA -1.313 57.051 58.100 0.439 0.000 1.020 300 Y CB 1.680 40.334 38.460 0.323 0.000 1.282 300 Y HN 1.273 nan 8.280 nan 0.000 0.454 301 A N 3.101 126.340 122.820 0.699 0.000 2.515 301 A HA 0.910 5.230 4.320 -0.000 0.000 0.296 301 A C -1.958 175.928 177.584 0.504 0.000 1.094 301 A CA -0.552 51.813 52.037 0.547 0.000 0.718 301 A CB 1.288 20.556 19.000 0.447 0.000 1.307 301 A HN 1.358 nan 8.150 nan 0.000 0.408 302 W N -0.176 120.991 121.300 -0.222 0.000 3.137 302 W HA 0.776 5.436 4.660 -0.000 0.000 0.324 302 W C -0.275 175.577 176.519 -1.113 0.000 1.253 302 W CA -0.320 56.544 57.345 -0.801 0.000 1.183 302 W CB 0.838 30.077 29.460 -0.369 0.000 1.424 302 W HN 1.432 nan 8.180 nan 0.000 0.566 303 G N -0.024 107.762 108.800 -1.690 0.000 2.600 303 G HA2 0.758 4.718 3.960 -0.000 0.000 0.293 303 G HA3 0.758 4.718 3.960 -0.000 0.000 0.293 303 G C -1.081 172.953 174.900 -1.444 0.000 1.408 303 G CA -0.135 44.121 45.100 -1.407 0.000 0.782 303 G HN 1.602 nan 8.290 nan 0.000 0.482 304 G N -1.974 105.669 108.800 -1.928 0.000 2.495 304 G HA2 0.696 4.656 3.960 -0.000 0.000 0.294 304 G HA3 0.696 4.656 3.960 -0.000 0.000 0.294 304 G C -0.247 173.477 174.900 -1.960 0.000 1.397 304 G CA 0.351 44.426 45.100 -1.708 0.000 0.790 304 G HN 1.419 nan 8.290 nan 0.000 0.486 305 G N -1.277 106.278 108.800 -2.075 0.000 2.476 305 G HA2 0.505 4.464 3.960 -0.000 0.000 0.269 305 G HA3 0.505 4.464 3.960 -0.000 0.000 0.269 305 G C 0.583 175.196 174.900 -0.479 0.000 1.195 305 G CA -0.503 43.849 45.100 -1.247 0.000 0.843 305 G HN 0.515 nan 8.290 nan 0.000 0.545 306 I N 0.025 120.414 120.570 -0.302 0.000 2.810 306 I HA 0.062 4.232 4.170 -0.000 0.000 0.262 306 I C 1.629 177.697 176.117 -0.081 0.000 1.131 306 I CA 0.568 61.722 61.300 -0.243 0.000 1.453 306 I CB 0.250 37.962 38.000 -0.479 0.000 1.161 306 I HN 0.572 nan 8.210 nan 0.000 0.444 307 D N -0.116 120.257 120.400 -0.044 0.000 2.398 307 D HA 0.040 4.679 4.640 -0.000 0.000 0.210 307 D C 0.362 176.703 176.300 0.068 0.000 1.094 307 D CA 0.130 54.143 54.000 0.022 0.000 0.839 307 D CB 0.110 40.921 40.800 0.018 0.000 0.963 307 D HN 0.238 nan 8.370 nan 0.000 0.506 308 S N -0.807 114.948 115.700 0.091 0.000 2.564 308 S HA 0.573 5.043 4.470 -0.000 0.000 0.274 308 S C -0.377 174.287 174.600 0.106 0.000 1.124 308 S CA -0.809 57.499 58.200 0.181 0.000 0.869 308 S CB 1.405 64.808 63.200 0.339 0.000 1.105 308 S HN 0.130 nan 8.310 nan 0.000 0.472 309 T N 0.970 115.627 114.554 0.170 0.000 2.738 309 T HA 0.685 5.035 4.350 -0.000 0.000 0.298 309 T C -0.308 174.541 174.700 0.248 0.000 0.962 309 T CA -0.551 61.606 62.100 0.096 0.000 0.972 309 T CB -0.448 68.482 68.868 0.104 0.000 0.928 309 T HN 0.999 nan 8.240 nan 0.000 0.474 310 W N 1.192 122.545 121.300 0.087 0.000 3.057 310 W HA 0.607 5.267 4.660 -0.000 0.000 0.328 310 W C -1.546 175.039 176.519 0.110 0.000 1.232 310 W CA -0.941 56.465 57.345 0.102 0.000 1.187 310 W CB 0.391 29.905 29.460 0.091 0.000 1.417 310 W HN 0.960 nan 8.180 nan 0.000 0.569 311 S N 0.192 116.152 115.700 0.435 0.000 2.611 311 S HA 0.820 5.289 4.470 -0.000 0.000 0.268 311 S C -1.358 173.578 174.600 0.559 0.000 1.156 311 S CA -0.807 57.540 58.200 0.246 0.000 0.817 311 S CB 2.243 65.491 63.200 0.081 0.000 1.122 311 S HN 1.283 nan 8.310 nan 0.000 0.466 312 W N -0.291 121.242 121.300 0.388 0.000 3.074 312 W HA 0.812 5.471 4.660 -0.000 0.000 0.332 312 W C -2.416 174.319 176.519 0.360 0.000 1.253 312 W CA -1.268 56.351 57.345 0.457 0.000 1.180 312 W CB 0.419 30.102 29.460 0.371 0.000 1.445 312 W HN 0.785 nan 8.180 nan 0.000 0.573 313 I N 2.621 123.598 120.570 0.678 0.000 2.752 313 I HA 0.513 4.683 4.170 -0.000 0.000 0.295 313 I C -0.487 176.008 176.117 0.630 0.000 1.219 313 I CA -1.184 60.346 61.300 0.384 0.000 1.030 313 I CB 2.608 40.521 38.000 -0.146 0.000 1.259 313 I HN 0.469 nan 8.210 nan 0.000 0.423 314 I N 0.625 121.530 120.570 0.559 0.000 2.865 314 I HA 0.895 5.065 4.170 -0.000 0.000 0.302 314 I C 0.017 176.300 176.117 0.276 0.000 1.140 314 I CA -0.517 61.019 61.300 0.394 0.000 1.021 314 I CB 2.100 40.275 38.000 0.291 0.000 1.233 314 I HN 0.581 nan 8.210 nan 0.000 0.427 315 G N 1.725 110.531 108.800 0.010 0.000 2.882 315 G HA2 0.627 4.587 3.960 -0.000 0.000 0.164 315 G HA3 0.627 4.587 3.960 -0.000 0.000 0.164 315 G C -0.822 173.980 174.900 -0.165 0.000 1.429 315 G CA -0.419 44.684 45.100 0.004 0.000 1.059 315 G HN 0.780 nan 8.290 nan 0.000 0.581 316 S N -2.338 113.220 115.700 -0.237 0.000 2.543 316 S HA 0.459 4.929 4.470 -0.000 0.000 0.273 316 S C 0.335 174.782 174.600 -0.255 0.000 1.152 316 S CA -0.105 57.811 58.200 -0.473 0.000 0.910 316 S CB 1.586 64.279 63.200 -0.844 0.000 1.105 316 S HN 0.360 nan 8.310 nan 0.000 0.465 317 S N 2.318 117.763 115.700 -0.426 0.000 2.528 317 S HA 0.153 4.622 4.470 -0.000 0.000 0.219 317 S C 0.115 174.500 174.600 -0.359 0.000 0.985 317 S CA 0.171 58.172 58.200 -0.331 0.000 0.914 317 S CB -0.195 62.791 63.200 -0.357 0.000 0.776 317 S HN 0.753 nan 8.310 nan 0.000 0.526 318 H N 2.682 121.638 119.070 -0.189 0.000 2.517 318 H HA 0.445 5.001 4.556 -0.000 0.000 0.317 318 H C -0.308 174.928 175.328 -0.154 0.000 1.080 318 H CA -0.476 55.456 56.048 -0.193 0.000 1.301 318 H CB 0.311 29.919 29.762 -0.257 0.000 1.425 318 H HN 0.140 nan 8.280 nan 0.000 0.471 319 N N 2.254 120.945 118.700 -0.015 0.000 2.354 319 N HA 0.090 4.830 4.740 -0.000 0.000 0.287 319 N C -0.800 174.836 175.510 0.210 0.000 1.016 319 N CA -0.471 52.573 53.050 -0.010 0.000 0.871 319 N CB 2.266 40.560 38.487 -0.321 0.000 1.299 319 N HN 0.583 nan 8.380 nan 0.000 0.482 320 H N 2.335 121.503 119.070 0.163 0.000 2.466 320 H HA 0.129 4.684 4.556 -0.000 0.000 0.338 320 H C 0.591 176.061 175.328 0.237 0.000 1.091 320 H CA -0.714 55.447 56.048 0.188 0.000 1.207 320 H CB 1.009 30.861 29.762 0.150 0.000 1.466 320 H HN 0.557 nan 8.280 nan 0.000 0.493 321 F N 3.193 123.324 119.950 0.302 0.000 2.269 321 F HA 0.045 4.572 4.527 -0.000 0.000 0.301 321 F C 1.800 177.744 175.800 0.239 0.000 1.082 321 F CA 1.237 59.281 58.000 0.073 0.000 1.360 321 F CB -0.721 38.077 39.000 -0.336 0.000 1.041 321 F HN 0.526 nan 8.300 nan 0.000 0.512 322 G N -0.813 107.551 108.800 -0.726 0.000 2.498 322 G HA2 -0.266 3.694 3.960 -0.000 0.000 0.219 322 G HA3 -0.266 3.694 3.960 -0.000 0.000 0.219 322 G C 1.118 176.009 174.900 -0.014 0.000 1.119 322 G CA 0.771 45.462 45.100 -0.682 0.000 0.766 322 G HN 0.486 nan 8.290 nan 0.000 0.552 323 Y N 0.431 120.655 120.300 -0.127 0.000 2.510 323 Y HA 0.213 4.763 4.550 -0.000 0.000 0.273 323 Y C 1.379 177.307 175.900 0.046 0.000 1.119 323 Y CA -0.620 57.451 58.100 -0.048 0.000 1.286 323 Y CB 0.004 38.450 38.460 -0.023 0.000 1.061 323 Y HN 0.113 nan 8.280 nan 0.000 0.542 324 Q N 0.924 120.855 119.800 0.218 0.000 2.432 324 Q HA 0.037 4.377 4.340 -0.000 0.000 0.264 324 Q C -0.066 176.105 176.000 0.285 0.000 1.035 324 Q CA 0.383 56.334 55.803 0.247 0.000 0.908 324 Q CB 0.423 29.259 28.738 0.165 0.000 1.280 324 Q HN 0.148 nan 8.270 nan 0.000 0.455 325 N N 1.680 120.565 118.700 0.308 0.000 2.710 325 N HA 0.217 4.957 4.740 -0.000 0.000 0.244 325 N C -2.413 173.262 175.510 0.275 0.000 1.321 325 N CA -1.498 51.704 53.050 0.253 0.000 0.758 325 N CB 1.118 39.699 38.487 0.157 0.000 1.284 325 N HN 0.045 nan 8.380 nan 0.000 0.530 326 P HA -0.046 nan 4.420 nan 0.000 0.218 326 P C 1.247 178.655 177.300 0.180 0.000 1.148 326 P CA 0.693 63.935 63.100 0.237 0.000 0.822 326 P CB 0.152 31.956 31.700 0.175 0.000 0.784 327 F N 0.786 120.755 119.950 0.031 0.000 2.113 327 F HA -0.122 4.405 4.527 -0.000 0.000 0.297 327 F C 2.237 177.999 175.800 -0.063 0.000 1.103 327 F CA 1.543 59.528 58.000 -0.026 0.000 1.248 327 F CB -0.824 38.126 39.000 -0.084 0.000 0.999 327 F HN -0.144 nan 8.300 nan 0.000 0.475 328 A N 0.192 123.008 122.820 -0.005 0.000 1.933 328 A HA -0.073 4.247 4.320 -0.000 0.000 0.218 328 A C 2.357 179.696 177.584 -0.408 0.000 1.175 328 A CA 1.701 53.593 52.037 -0.243 0.000 0.628 328 A CB -1.499 17.399 19.000 -0.169 0.000 0.814 328 A HN 0.480 nan 8.150 nan 0.000 0.444 329 A N -1.580 121.161 122.820 -0.131 0.000 1.930 329 A HA -0.120 4.200 4.320 -0.000 0.000 0.217 329 A C 1.958 179.513 177.584 -0.049 0.000 1.175 329 A CA 1.486 53.559 52.037 0.060 0.000 0.627 329 A CB -0.827 18.433 19.000 0.433 0.000 0.815 329 A HN 0.873 nan 8.150 nan 0.000 0.443 330 W N 0.657 121.777 121.300 -0.300 0.000 2.358 330 W HA -0.157 4.503 4.660 -0.000 0.000 0.303 330 W C 1.909 178.116 176.519 -0.520 0.000 1.208 330 W CA 2.102 59.219 57.345 -0.380 0.000 1.274 330 W CB -0.439 28.728 29.460 -0.488 0.000 1.138 330 W HN 0.091 nan 8.180 nan 0.000 0.515 331 V N 1.447 120.867 119.914 -0.823 0.000 2.233 331 V HA -0.345 3.775 4.120 -0.000 0.000 0.247 331 V C 2.383 178.033 176.094 -0.741 0.000 1.050 331 V CA 2.308 63.955 62.300 -1.088 0.000 1.010 331 V CB -1.187 29.966 31.823 -1.118 0.000 0.637 331 V HN 0.224 nan 8.190 nan 0.000 0.444 332 L N 0.795 121.659 121.223 -0.599 0.000 2.265 332 L HA -0.109 4.230 4.340 -0.000 0.000 0.215 332 L C 2.301 179.025 176.870 -0.243 0.000 1.117 332 L CA 1.611 56.191 54.840 -0.432 0.000 0.782 332 L CB -0.505 41.074 42.059 -0.801 0.000 0.914 332 L HN 0.558 nan 8.230 nan 0.000 0.441 333 S N -3.028 112.521 115.700 -0.252 0.000 2.511 333 S HA -0.000 4.470 4.470 -0.000 0.000 0.214 333 S C 1.575 176.023 174.600 -0.253 0.000 0.997 333 S CA 0.401 58.521 58.200 -0.133 0.000 0.908 333 S CB 0.109 63.301 63.200 -0.012 0.000 0.803 333 S HN 0.469 nan 8.310 nan 0.000 0.504 334 T N -2.462 111.802 114.554 -0.484 0.000 2.980 334 T HA 0.218 4.567 4.350 -0.000 0.000 0.252 334 T C 0.114 174.529 174.700 -0.475 0.000 0.962 334 T CA -0.067 61.726 62.100 -0.511 0.000 0.932 334 T CB -0.234 68.186 68.868 -0.745 0.000 1.188 334 T HN 0.217 nan 8.240 nan 0.000 0.500 335 D N 1.567 121.641 120.400 -0.544 0.000 2.316 335 D HA 0.489 5.128 4.640 -0.000 0.000 0.245 335 D C 1.409 177.629 176.300 -0.134 0.000 1.171 335 D CA 0.202 54.010 54.000 -0.321 0.000 0.856 335 D CB 1.770 42.393 40.800 -0.294 0.000 1.090 335 D HN 0.298 nan 8.370 nan 0.000 0.476 336 A N 5.002 127.759 122.820 -0.106 0.000 1.986 336 A HA -0.232 4.088 4.320 -0.000 0.000 0.220 336 A C 1.778 179.320 177.584 -0.070 0.000 1.171 336 A CA 1.135 53.123 52.037 -0.081 0.000 0.640 336 A CB -0.215 18.740 19.000 -0.076 0.000 0.811 336 A HN 0.665 nan 8.150 nan 0.000 0.451 337 N N -1.222 117.451 118.700 -0.045 0.000 2.381 337 N HA -0.055 4.685 4.740 -0.000 0.000 0.182 337 N C 0.119 175.471 175.510 -0.264 0.000 1.025 337 N CA 0.991 53.960 53.050 -0.136 0.000 0.888 337 N CB -0.208 38.204 38.487 -0.125 0.000 0.965 337 N HN 0.525 nan 8.380 nan 0.000 0.438 338 F N 0.952 120.810 119.950 -0.153 0.000 2.772 338 F HA 0.266 4.793 4.527 -0.000 0.000 0.302 338 F C 0.815 176.521 175.800 -0.157 0.000 1.136 338 F CA -0.535 57.370 58.000 -0.158 0.000 1.322 338 F CB 0.248 39.131 39.000 -0.195 0.000 0.967 338 F HN -0.304 nan 8.300 nan 0.000 0.513 339 K N 2.523 122.911 120.400 -0.021 0.000 2.349 339 K HA 0.216 4.536 4.320 -0.000 0.000 0.288 339 K C -2.501 174.091 176.600 -0.013 0.000 1.058 339 K CA -1.629 54.641 56.287 -0.029 0.000 0.953 339 K CB 0.638 33.108 32.500 -0.051 0.000 0.997 339 K HN -0.044 nan 8.250 nan 0.000 0.477 340 P HA 0.045 nan 4.420 nan 0.000 0.271 340 P C -0.220 177.090 177.300 0.017 0.000 1.218 340 P CA -0.130 63.009 63.100 0.065 0.000 0.780 340 P CB 0.706 32.484 31.700 0.130 0.000 0.901 341 K N 0.553 120.954 120.400 0.001 0.000 2.211 341 K HA -0.016 4.304 4.320 -0.000 0.000 0.203 341 K C 0.984 177.483 176.600 -0.169 0.000 1.050 341 K CA 0.730 56.942 56.287 -0.125 0.000 0.945 341 K CB -0.232 32.110 32.500 -0.262 0.000 0.732 341 K HN 0.605 nan 8.250 nan 0.000 0.451 342 S N 0.680 116.300 115.700 -0.134 0.000 2.573 342 S HA -0.025 4.445 4.470 -0.000 0.000 0.277 342 S C 1.396 175.958 174.600 -0.062 0.000 1.346 342 S CA -0.069 58.058 58.200 -0.122 0.000 1.034 342 S CB 1.498 64.654 63.200 -0.073 0.000 0.879 342 S HN 0.276 nan 8.310 nan 0.000 0.528 343 S N 1.752 117.418 115.700 -0.056 0.000 2.370 343 S HA -0.183 4.287 4.470 -0.000 0.000 0.226 343 S C 1.101 175.699 174.600 -0.002 0.000 1.033 343 S CA 1.310 59.492 58.200 -0.030 0.000 1.011 343 S CB -0.922 62.263 63.200 -0.024 0.000 0.852 343 S HN 0.856 nan 8.310 nan 0.000 0.457 344 N N 0.781 119.496 118.700 0.026 0.000 2.203 344 N HA 0.206 4.946 4.740 -0.000 0.000 0.207 344 N C 1.603 177.160 175.510 0.080 0.000 1.130 344 N CA 0.358 53.437 53.050 0.048 0.000 0.861 344 N CB 0.229 38.770 38.487 0.092 0.000 1.005 344 N HN 0.547 nan 8.380 nan 0.000 0.507 345 G N 1.846 110.699 108.800 0.089 0.000 2.545 345 G HA2 -0.324 3.636 3.960 -0.000 0.000 0.217 345 G HA3 -0.324 3.636 3.960 -0.000 0.000 0.217 345 G C 1.615 176.679 174.900 0.274 0.000 1.218 345 G CA 1.199 46.405 45.100 0.177 0.000 0.787 345 G HN 0.331 nan 8.290 nan 0.000 0.571 346 A N 0.945 123.868 122.820 0.171 0.000 1.902 346 A HA -0.050 4.269 4.320 -0.000 0.000 0.217 346 A C 2.767 180.426 177.584 0.126 0.000 1.181 346 A CA 2.875 55.000 52.037 0.147 0.000 0.623 346 A CB -0.772 18.251 19.000 0.037 0.000 0.818 346 A HN 0.792 nan 8.150 nan 0.000 0.443 347 S N 0.019 115.753 115.700 0.057 0.000 2.383 347 S HA -0.156 4.314 4.470 -0.000 0.000 0.227 347 S C 1.422 176.006 174.600 -0.026 0.000 1.026 347 S CA 1.276 59.472 58.200 -0.007 0.000 0.981 347 S CB -0.473 62.696 63.200 -0.051 0.000 0.818 347 S HN 0.505 nan 8.310 nan 0.000 0.472 348 D N 0.785 121.202 120.400 0.027 0.000 2.144 348 D HA -0.036 4.604 4.640 -0.000 0.000 0.199 348 D C 1.334 177.631 176.300 -0.004 0.000 0.984 348 D CA 0.862 54.879 54.000 0.029 0.000 0.834 348 D CB -0.388 40.516 40.800 0.174 0.000 0.955 348 D HN 0.605 nan 8.370 nan 0.000 0.465 349 W N 1.407 122.796 121.300 0.148 0.000 2.425 349 W HA 0.015 4.675 4.660 -0.000 0.000 0.277 349 W C 2.453 178.962 176.519 -0.016 0.000 1.231 349 W CA 0.843 58.265 57.345 0.128 0.000 1.248 349 W CB -0.026 29.496 29.460 0.103 0.000 1.117 349 W HN -0.066 nan 8.180 nan 0.000 0.568 350 A N 0.490 123.386 122.820 0.127 0.000 1.898 350 A HA -0.176 4.144 4.320 -0.000 0.000 0.216 350 A C 1.883 179.416 177.584 -0.085 0.000 1.181 350 A CA 1.533 53.581 52.037 0.019 0.000 0.620 350 A CB -0.505 18.479 19.000 -0.026 0.000 0.819 350 A HN 0.251 nan 8.150 nan 0.000 0.442 351 K N -0.365 119.893 120.400 -0.236 0.000 2.097 351 K HA -0.091 4.229 4.320 -0.000 0.000 0.205 351 K C 2.399 178.729 176.600 -0.450 0.000 1.050 351 K CA 1.316 57.321 56.287 -0.471 0.000 0.938 351 K CB -0.232 31.707 32.500 -0.935 0.000 0.718 351 K HN 0.432 nan 8.250 nan 0.000 0.442 352 S N 1.345 116.810 115.700 -0.392 0.000 2.368 352 S HA -0.132 4.338 4.470 -0.000 0.000 0.225 352 S C 1.962 176.525 174.600 -0.061 0.000 1.030 352 S CA 0.892 58.886 58.200 -0.344 0.000 0.999 352 S CB -0.209 62.657 63.200 -0.557 0.000 0.844 352 S HN 0.252 nan 8.310 nan 0.000 0.459 353 L N 2.194 123.454 121.223 0.062 0.000 2.012 353 L HA -0.117 4.222 4.340 -0.000 0.000 0.210 353 L C 1.781 178.706 176.870 0.091 0.000 1.073 353 L CA 2.401 57.319 54.840 0.129 0.000 0.748 353 L CB -1.007 41.140 42.059 0.146 0.000 0.891 353 L HN 0.220 nan 8.230 nan 0.000 0.431 354 D N -0.812 119.606 120.400 0.030 0.000 2.117 354 D HA -0.188 4.452 4.640 -0.000 0.000 0.198 354 D C 2.289 178.633 176.300 0.073 0.000 0.982 354 D CA 1.085 55.115 54.000 0.050 0.000 0.828 354 D CB -0.153 40.652 40.800 0.008 0.000 0.967 354 D HN 0.198 nan 8.370 nan 0.000 0.464 355 R N 1.154 121.646 120.500 -0.013 0.000 2.081 355 R HA -0.064 4.276 4.340 -0.000 0.000 0.235 355 R C 2.117 178.500 176.300 0.139 0.000 1.131 355 R CA 1.339 57.447 56.100 0.012 0.000 0.960 355 R CB -0.450 29.766 30.300 -0.140 0.000 0.856 355 R HN 0.231 nan 8.270 nan 0.000 0.436 356 Q N -0.317 119.558 119.800 0.124 0.000 2.084 356 Q HA -0.124 4.216 4.340 -0.000 0.000 0.202 356 Q C 2.103 178.342 176.000 0.399 0.000 0.978 356 Q CA 1.715 57.659 55.803 0.235 0.000 0.844 356 Q CB -0.144 28.761 28.738 0.278 0.000 0.898 356 Q HN 0.346 nan 8.270 nan 0.000 0.426 357 L N 0.399 121.812 121.223 0.318 0.000 2.141 357 L HA -0.173 4.167 4.340 -0.000 0.000 0.209 357 L C 2.121 179.132 176.870 0.235 0.000 1.094 357 L CA 0.978 55.991 54.840 0.287 0.000 0.763 357 L CB -0.260 41.898 42.059 0.165 0.000 0.908 357 L HN 0.252 nan 8.230 nan 0.000 0.437 358 E N -0.447 119.892 120.200 0.231 0.000 2.072 358 E HA -0.220 4.130 4.350 -0.000 0.000 0.191 358 E C 2.020 178.570 176.600 -0.083 0.000 0.985 358 E CA 0.987 57.463 56.400 0.125 0.000 0.801 358 E CB -0.078 29.834 29.700 0.353 0.000 0.750 358 E HN 0.294 nan 8.360 nan 0.000 0.452 359 F N 0.705 120.555 119.950 -0.168 0.000 2.095 359 F HA -0.259 4.268 4.527 -0.000 0.000 0.298 359 F C 1.813 177.448 175.800 -0.275 0.000 1.104 359 F CA 1.483 59.152 58.000 -0.551 0.000 1.232 359 F CB -0.604 38.110 39.000 -0.476 0.000 0.987 359 F HN 0.030 nan 8.300 nan 0.000 0.475 360 Y N -0.107 120.124 120.300 -0.116 0.000 2.128 360 Y HA -0.303 4.247 4.550 -0.000 0.000 0.284 360 Y C 2.746 178.472 175.900 -0.290 0.000 1.154 360 Y CA 2.060 60.034 58.100 -0.209 0.000 1.149 360 Y CB -0.988 37.424 38.460 -0.079 0.000 0.976 360 Y HN 0.112 nan 8.280 nan 0.000 0.505 361 Q N -0.599 119.163 119.800 -0.064 0.000 2.084 361 Q HA -0.227 4.113 4.340 -0.000 0.000 0.202 361 Q C 1.995 177.921 176.000 -0.123 0.000 0.978 361 Q CA 1.894 57.587 55.803 -0.183 0.000 0.844 361 Q CB -0.773 27.937 28.738 -0.047 0.000 0.898 361 Q HN 0.593 nan 8.270 nan 0.000 0.426 362 W N 0.080 121.110 121.300 -0.449 0.000 2.342 362 W HA -0.107 4.553 4.660 -0.000 0.000 0.297 362 W C 0.859 177.272 176.519 -0.177 0.000 1.213 362 W CA 1.387 58.585 57.345 -0.244 0.000 1.251 362 W CB -0.161 29.040 29.460 -0.433 0.000 1.136 362 W HN 0.198 nan 8.180 nan 0.000 0.526 363 L N 0.643 121.578 121.223 -0.480 0.000 2.591 363 L HA 0.089 4.428 4.340 -0.000 0.000 0.228 363 L C 1.184 177.767 176.870 -0.479 0.000 1.133 363 L CA 0.063 54.482 54.840 -0.702 0.000 0.880 363 L CB -0.720 40.843 42.059 -0.828 0.000 1.033 363 L HN -0.123 nan 8.230 nan 0.000 0.450 364 Q N 1.700 121.330 119.800 -0.284 0.000 2.307 364 Q HA 0.114 4.454 4.340 -0.000 0.000 0.261 364 Q C 0.537 176.529 176.000 -0.014 0.000 1.051 364 Q CA -0.310 55.389 55.803 -0.174 0.000 0.911 364 Q CB 0.814 29.395 28.738 -0.261 0.000 1.227 364 Q HN 0.378 nan 8.270 nan 0.000 0.418 365 S N 2.965 118.627 115.700 -0.062 0.000 2.587 365 S HA 0.172 4.641 4.470 -0.000 0.000 0.260 365 S C 1.209 175.800 174.600 -0.014 0.000 1.353 365 S CA -0.128 58.044 58.200 -0.046 0.000 0.995 365 S CB 1.013 64.229 63.200 0.026 0.000 0.912 365 S HN 0.768 nan 8.310 nan 0.000 0.568 366 A N 0.771 123.531 122.820 -0.100 0.000 1.940 366 A HA -0.106 4.214 4.320 -0.000 0.000 0.219 366 A C 2.013 179.612 177.584 0.025 0.000 1.176 366 A CA 1.951 53.958 52.037 -0.050 0.000 0.631 366 A CB -1.117 17.807 19.000 -0.127 0.000 0.814 366 A HN 0.888 nan 8.150 nan 0.000 0.446 367 E N -2.034 118.154 120.200 -0.020 0.000 2.112 367 E HA 0.275 4.625 4.350 -0.000 0.000 0.190 367 E C 1.538 178.085 176.600 -0.089 0.000 0.979 367 E CA 1.204 57.580 56.400 -0.041 0.000 0.814 367 E CB -0.089 29.526 29.700 -0.142 0.000 0.762 367 E HN 0.722 nan 8.360 nan 0.000 0.460 368 G N -0.720 107.971 108.800 -0.181 0.000 2.901 368 G HA2 -0.092 3.868 3.960 -0.000 0.000 0.194 368 G HA3 -0.092 3.868 3.960 -0.000 0.000 0.194 368 G C 0.435 175.246 174.900 -0.149 0.000 1.020 368 G CA -0.255 44.799 45.100 -0.077 0.000 0.787 368 G HN 0.487 nan 8.290 nan 0.000 0.477 369 A N 1.404 123.819 122.820 -0.675 0.000 2.425 369 A HA 0.584 4.904 4.320 -0.000 0.000 0.242 369 A C 0.451 177.991 177.584 -0.073 0.000 1.077 369 A CA 0.253 51.970 52.037 -0.532 0.000 0.781 369 A CB 0.124 18.480 19.000 -1.074 0.000 1.020 369 A HN 0.567 nan 8.150 nan 0.000 0.494 370 I N 1.419 121.921 120.570 -0.113 0.000 2.331 370 I HA 0.392 4.562 4.170 -0.000 0.000 0.292 370 I C 1.002 176.604 176.117 -0.859 0.000 0.998 370 I CA -0.213 60.730 61.300 -0.596 0.000 1.267 370 I CB 0.211 37.505 38.000 -1.178 0.000 1.386 370 I HN 0.723 nan 8.210 nan 0.000 0.476 371 A N 4.913 127.161 122.820 -0.954 0.000 2.327 371 A HA 0.564 4.884 4.320 -0.000 0.000 0.255 371 A C 1.442 178.478 177.584 -0.913 0.000 1.099 371 A CA 0.290 51.539 52.037 -1.312 0.000 0.801 371 A CB -0.210 18.228 19.000 -0.937 0.000 1.062 371 A HN 0.906 nan 8.150 nan 0.000 0.496 372 G N -0.326 107.984 108.800 -0.817 0.000 2.838 372 G HA2 0.266 4.226 3.960 -0.000 0.000 0.215 372 G HA3 0.266 4.226 3.960 -0.000 0.000 0.215 372 G C 0.903 175.505 174.900 -0.496 0.000 1.327 372 G CA 1.804 46.532 45.100 -0.620 0.000 0.802 372 G HN 2.082 nan 8.290 nan 0.000 0.658 373 G N -2.347 106.210 108.800 -0.404 0.000 2.441 373 G HA2 0.646 4.606 3.960 -0.000 0.000 0.225 373 G HA3 0.646 4.606 3.960 -0.000 0.000 0.225 373 G C -1.351 173.659 174.900 0.184 0.000 1.200 373 G CA 0.357 45.424 45.100 -0.056 0.000 0.947 373 G HN 1.667 nan 8.290 nan 0.000 0.484 374 A N -1.619 121.417 122.820 0.359 0.000 2.609 374 A HA 0.938 5.257 4.320 -0.000 0.000 0.291 374 A C -0.723 176.969 177.584 0.181 0.000 1.096 374 A CA 0.398 52.646 52.037 0.351 0.000 0.684 374 A CB 1.585 20.930 19.000 0.576 0.000 1.282 374 A HN 1.803 nan 8.150 nan 0.000 0.412 375 T N -0.824 113.855 114.554 0.209 0.000 2.909 375 T HA 0.461 4.810 4.350 -0.000 0.000 0.299 375 T C 0.033 174.855 174.700 0.204 0.000 1.073 375 T CA -0.280 61.924 62.100 0.173 0.000 0.999 375 T CB 1.548 70.543 68.868 0.212 0.000 1.098 375 T HN 0.693 nan 8.240 nan 0.000 0.477 376 N N 1.580 120.360 118.700 0.133 0.000 2.280 376 N HA 0.202 4.942 4.740 -0.000 0.000 0.192 376 N C -0.252 175.402 175.510 0.240 0.000 1.109 376 N CA -0.020 53.150 53.050 0.200 0.000 0.855 376 N CB 0.531 39.136 38.487 0.196 0.000 0.974 376 N HN 0.332 nan 8.380 nan 0.000 0.482 377 S N 0.367 116.128 115.700 0.102 0.000 2.259 377 S HA 0.148 4.617 4.470 -0.000 0.000 0.181 377 S C -1.220 173.417 174.600 0.061 0.000 1.589 377 S CA -0.746 57.405 58.200 -0.081 0.000 1.234 377 S CB -0.387 62.473 63.200 -0.566 0.000 1.119 377 S HN 0.287 nan 8.310 nan 0.000 0.458 378 W N 4.416 125.729 121.300 0.022 0.000 2.385 378 W HA -0.013 4.647 4.660 -0.000 0.000 0.336 378 W C 0.238 176.756 176.519 -0.002 0.000 1.351 378 W CA 0.755 58.116 57.345 0.027 0.000 1.295 378 W CB 0.009 29.500 29.460 0.052 0.000 1.239 378 W HN 0.809 nan 8.180 nan 0.000 0.565 379 N N 2.690 121.103 118.700 -0.479 0.000 2.778 379 N HA -0.213 4.527 4.740 -0.000 0.000 0.249 379 N C 0.885 176.296 175.510 -0.165 0.000 1.069 379 N CA 1.961 54.831 53.050 -0.300 0.000 0.831 379 N CB -1.532 36.893 38.487 -0.104 0.000 1.142 379 N HN 0.882 nan 8.380 nan 0.000 0.573 380 G N -0.367 108.355 108.800 -0.129 0.000 2.168 380 G HA2 -0.363 3.597 3.960 -0.000 0.000 0.257 380 G HA3 -0.363 3.597 3.960 -0.000 0.000 0.257 380 G C 0.583 175.378 174.900 -0.175 0.000 0.997 380 G CA 0.822 45.850 45.100 -0.120 0.000 0.708 380 G HN 0.589 nan 8.290 nan 0.000 0.520 381 R N -1.436 118.999 120.500 -0.108 0.000 2.616 381 R HA 0.333 4.673 4.340 -0.000 0.000 0.427 381 R C 0.258 176.656 176.300 0.163 0.000 1.030 381 R CA -0.572 55.559 56.100 0.052 0.000 1.133 381 R CB 0.411 30.759 30.300 0.081 0.000 1.444 381 R HN 0.381 nan 8.270 nan 0.000 0.578 382 Y N 0.624 121.040 120.300 0.194 0.000 3.305 382 Y HA -0.313 4.236 4.550 -0.000 0.000 0.212 382 Y C 0.158 176.152 175.900 0.156 0.000 1.248 382 Y CA 0.405 58.605 58.100 0.167 0.000 1.359 382 Y CB -2.191 36.334 38.460 0.108 0.000 1.407 382 Y HN 0.269 nan 8.280 nan 0.000 0.572 383 E N 0.197 120.570 120.200 0.288 0.000 2.376 383 E HA 0.583 4.933 4.350 -0.000 0.000 0.254 383 E C 0.620 177.348 176.600 0.213 0.000 1.213 383 E CA -0.101 56.449 56.400 0.249 0.000 0.945 383 E CB 0.643 30.511 29.700 0.281 0.000 1.057 383 E HN 0.365 nan 8.360 nan 0.000 0.479 384 A N 1.029 123.914 122.820 0.109 0.000 2.477 384 A HA 0.170 4.489 4.320 -0.000 0.000 0.246 384 A C -0.039 177.437 177.584 -0.179 0.000 1.078 384 A CA -0.435 51.603 52.037 0.002 0.000 0.770 384 A CB 0.192 19.186 19.000 -0.009 0.000 1.011 384 A HN 0.314 nan 8.150 nan 0.000 0.494 385 V N 5.654 125.405 119.914 -0.272 0.000 2.479 385 V HA 0.130 4.250 4.120 -0.000 0.000 0.281 385 V C -1.755 174.023 176.094 -0.526 0.000 1.031 385 V CA -0.856 61.048 62.300 -0.660 0.000 1.038 385 V CB 0.371 31.944 31.823 -0.418 0.000 0.981 385 V HN 0.825 nan 8.190 nan 0.000 0.478 386 P HA -0.018 nan 4.420 nan 0.000 0.266 386 P C 0.031 177.208 177.300 -0.205 0.000 1.186 386 P CA 0.391 63.306 63.100 -0.309 0.000 0.767 386 P CB 0.347 31.902 31.700 -0.241 0.000 0.820 387 S N 1.476 117.111 115.700 -0.108 0.000 2.562 387 S HA 0.399 4.869 4.470 -0.000 0.000 0.281 387 S C 1.438 176.013 174.600 -0.043 0.000 1.333 387 S CA 0.871 59.032 58.200 -0.066 0.000 1.052 387 S CB -0.670 62.507 63.200 -0.038 0.000 0.884 387 S HN 0.864 nan 8.310 nan 0.000 0.506 388 G N 3.083 111.869 108.800 -0.024 0.000 2.195 388 G HA2 -0.215 3.745 3.960 -0.000 0.000 0.246 388 G HA3 -0.215 3.745 3.960 -0.000 0.000 0.246 388 G C 0.219 175.132 174.900 0.021 0.000 0.984 388 G CA 0.239 45.341 45.100 0.003 0.000 0.633 388 G HN 0.853 nan 8.290 nan 0.000 0.525 389 T N 2.446 116.997 114.554 -0.004 0.000 2.794 389 T HA 0.536 4.885 4.350 -0.000 0.000 0.296 389 T C 0.739 175.509 174.700 0.116 0.000 0.949 389 T CA 0.479 62.605 62.100 0.044 0.000 1.101 389 T CB 1.383 70.191 68.868 -0.100 0.000 0.905 389 T HN 0.321 nan 8.240 nan 0.000 0.516 390 S N 2.714 118.541 115.700 0.211 0.000 2.579 390 S HA 0.440 4.909 4.470 -0.000 0.000 0.275 390 S C 0.810 175.684 174.600 0.457 0.000 1.345 390 S CA -0.708 57.678 58.200 0.310 0.000 1.031 390 S CB 0.480 63.871 63.200 0.318 0.000 0.892 390 S HN 0.898 nan 8.310 nan 0.000 0.529 391 T N -0.432 114.361 114.554 0.398 0.000 2.906 391 T HA 0.703 5.053 4.350 -0.000 0.000 0.295 391 T C -1.166 173.527 174.700 -0.012 0.000 1.075 391 T CA -0.727 61.533 62.100 0.268 0.000 1.005 391 T CB 1.197 70.141 68.868 0.127 0.000 1.136 391 T HN 0.392 nan 8.240 nan 0.000 0.498 392 F N 2.659 122.361 119.950 -0.413 0.000 2.610 392 F HA 0.476 5.003 4.527 -0.000 0.000 0.355 392 F C -0.846 174.915 175.800 -0.065 0.000 1.140 392 F CA -1.151 56.455 58.000 -0.657 0.000 1.037 392 F CB 0.440 38.645 39.000 -1.325 0.000 1.287 392 F HN 0.813 nan 8.300 nan 0.000 0.457 393 Y N 3.979 124.005 120.300 -0.457 0.000 3.389 393 Y HA -0.168 4.382 4.550 -0.000 0.000 0.213 393 Y C 1.419 177.254 175.900 -0.108 0.000 1.272 393 Y CA 1.143 59.061 58.100 -0.304 0.000 1.444 393 Y CB -1.220 36.993 38.460 -0.411 0.000 1.445 393 Y HN 1.120 nan 8.280 nan 0.000 0.583 394 G N -1.381 107.427 108.800 0.013 0.000 2.205 394 G HA2 -0.348 3.612 3.960 -0.000 0.000 0.261 394 G HA3 -0.348 3.612 3.960 -0.000 0.000 0.261 394 G C 0.282 175.255 174.900 0.122 0.000 0.980 394 G CA 0.232 45.369 45.100 0.061 0.000 0.632 394 G HN 0.407 nan 8.290 nan 0.000 0.533 395 M N 1.343 121.043 119.600 0.165 0.000 2.233 395 M HA 0.512 4.992 4.480 -0.000 0.000 0.355 395 M C 1.011 177.493 176.300 0.304 0.000 1.191 395 M CA 0.106 55.547 55.300 0.235 0.000 1.101 395 M CB 1.491 34.240 32.600 0.249 0.000 1.592 395 M HN 0.210 nan 8.290 nan 0.000 0.461 396 G N 1.847 110.868 108.800 0.368 0.000 2.403 396 G HA2 0.197 4.157 3.960 -0.000 0.000 0.259 396 G HA3 0.197 4.157 3.960 -0.000 0.000 0.259 396 G C -1.114 174.161 174.900 0.624 0.000 1.244 396 G CA -0.300 45.077 45.100 0.461 0.000 0.849 396 G HN 0.699 nan 8.290 nan 0.000 0.532 397 Y N 3.036 123.662 120.300 0.544 0.000 2.620 397 Y HA 0.332 4.882 4.550 -0.000 0.000 0.330 397 Y C 0.256 176.329 175.900 0.289 0.000 1.186 397 Y CA -0.329 58.032 58.100 0.435 0.000 1.467 397 Y CB 0.767 39.375 38.460 0.246 0.000 1.262 397 Y HN 0.494 nan 8.280 nan 0.000 0.550 398 V N 4.195 123.710 119.914 -0.666 0.000 2.531 398 V HA 0.360 4.479 4.120 -0.000 0.000 0.301 398 V C 0.585 176.038 176.094 -1.069 0.000 1.034 398 V CA -0.743 61.142 62.300 -0.691 0.000 0.865 398 V CB 1.644 33.199 31.823 -0.447 0.000 0.995 398 V HN 0.947 nan 8.190 nan 0.000 0.424 399 E N 3.434 123.111 120.200 -0.872 0.000 2.077 399 E HA -0.107 4.243 4.350 -0.000 0.000 0.193 399 E C 0.281 176.610 176.600 -0.452 0.000 0.989 399 E CA 1.181 57.209 56.400 -0.621 0.000 0.800 399 E CB 0.253 29.821 29.700 -0.220 0.000 0.746 399 E HN 0.826 nan 8.360 nan 0.000 0.452 400 N N 1.373 119.864 118.700 -0.348 0.000 2.762 400 N HA 0.248 4.988 4.740 -0.000 0.000 0.252 400 N C -2.758 172.559 175.510 -0.323 0.000 1.269 400 N CA -1.261 51.645 53.050 -0.240 0.000 0.799 400 N CB 1.733 40.159 38.487 -0.101 0.000 1.173 400 N HN 0.014 nan 8.380 nan 0.000 0.516 401 P HA -0.031 nan 4.420 nan 0.000 0.264 401 P C 1.055 177.975 177.300 -0.634 0.000 1.183 401 P CA 0.114 62.944 63.100 -0.450 0.000 0.763 401 P CB 0.926 32.438 31.700 -0.315 0.000 0.807 402 V N 0.770 120.156 119.914 -0.880 0.000 0.465 402 V HA -0.327 3.793 4.120 -0.000 0.000 0.092 402 V C 0.337 175.713 176.094 -1.197 0.000 2.474 402 V CA 1.744 63.328 62.300 -1.192 0.000 3.680 402 V CB -2.336 28.438 31.823 -1.749 0.000 0.959 402 V HN 0.496 nan 8.190 nan 0.000 1.006 403 Y N -1.385 118.578 120.300 -0.563 0.000 2.446 403 Y HA 0.803 5.353 4.550 -0.000 0.000 0.345 403 Y C 0.431 176.209 175.900 -0.202 0.000 0.984 403 Y CA -0.100 57.796 58.100 -0.340 0.000 1.058 403 Y CB 1.972 40.253 38.460 -0.299 0.000 1.220 403 Y HN 0.100 nan 8.280 nan 0.000 0.455 404 A N 0.699 123.531 122.820 0.020 0.000 2.419 404 A HA 0.182 4.501 4.320 -0.000 0.000 0.233 404 A C -0.182 177.452 177.584 0.083 0.000 1.217 404 A CA 0.198 52.246 52.037 0.019 0.000 0.944 404 A CB 0.253 19.233 19.000 -0.034 0.000 1.025 404 A HN 0.568 nan 8.150 nan 0.000 0.524 405 D N 1.278 121.758 120.400 0.134 0.000 2.412 405 D HA 0.341 4.981 4.640 -0.000 0.000 0.276 405 D C -2.645 173.747 176.300 0.154 0.000 1.196 405 D CA -1.596 52.489 54.000 0.143 0.000 0.905 405 D CB 1.463 42.356 40.800 0.155 0.000 1.081 405 D HN 0.203 nan 8.370 nan 0.000 0.502 406 P HA 0.373 nan 4.420 nan 0.000 0.281 406 P C 0.419 177.801 177.300 0.137 0.000 1.281 406 P CA -0.535 62.645 63.100 0.133 0.000 0.811 406 P CB 0.758 32.541 31.700 0.139 0.000 1.154 407 G N 0.159 109.042 108.800 0.139 0.000 2.272 407 G HA2 0.123 4.083 3.960 -0.000 0.000 0.247 407 G HA3 0.123 4.083 3.960 -0.000 0.000 0.247 407 G C 1.277 176.297 174.900 0.199 0.000 1.272 407 G CA 0.181 45.363 45.100 0.137 0.000 0.921 407 G HN 0.525 nan 8.290 nan 0.000 0.495 408 S N 1.648 117.458 115.700 0.182 0.000 2.465 408 S HA -0.170 4.300 4.470 -0.000 0.000 0.241 408 S C 1.444 176.334 174.600 0.483 0.000 1.000 408 S CA 1.311 59.692 58.200 0.301 0.000 0.964 408 S CB -0.020 63.328 63.200 0.247 0.000 0.763 408 S HN 0.527 nan 8.310 nan 0.000 0.512 409 N N 0.910 119.843 118.700 0.388 0.000 2.401 409 N HA 0.193 4.933 4.740 -0.000 0.000 0.264 409 N C 0.714 176.561 175.510 0.561 0.000 1.238 409 N CA 0.513 53.854 53.050 0.484 0.000 0.889 409 N CB 0.567 39.184 38.487 0.218 0.000 1.196 409 N HN 0.561 nan 8.380 nan 0.000 0.511 410 T N -4.179 110.658 114.554 0.471 0.000 3.023 410 T HA 0.120 4.469 4.350 -0.000 0.000 0.253 410 T C 0.207 175.171 174.700 0.440 0.000 1.038 410 T CA -0.388 61.961 62.100 0.416 0.000 0.962 410 T CB -0.110 68.937 68.868 0.299 0.000 1.018 410 T HN 0.209 nan 8.240 nan 0.000 0.521 411 W N 1.876 123.339 121.300 0.273 0.000 2.361 411 W HA 0.549 5.208 4.660 -0.000 0.000 0.309 411 W C 0.531 177.221 176.519 0.285 0.000 1.122 411 W CA -3.131 54.355 57.345 0.235 0.000 1.208 411 W CB 0.654 30.215 29.460 0.169 0.000 1.246 411 W HN 0.065 nan 8.180 nan 0.000 0.490 412 F N 4.976 124.829 119.950 -0.163 0.000 2.250 412 F HA -0.023 4.503 4.527 -0.000 0.000 0.301 412 F C 1.953 177.411 175.800 -0.569 0.000 1.077 412 F CA 2.370 60.246 58.000 -0.206 0.000 1.348 412 F CB -0.585 38.334 39.000 -0.134 0.000 1.040 412 F HN 0.510 nan 8.300 nan 0.000 0.509 413 G N 0.825 108.537 108.800 -1.814 0.000 2.505 413 G HA2 -0.325 3.635 3.960 -0.000 0.000 0.220 413 G HA3 -0.325 3.635 3.960 -0.000 0.000 0.220 413 G C 1.596 175.658 174.900 -1.396 0.000 1.145 413 G CA 1.230 44.919 45.100 -2.351 0.000 0.761 413 G HN 0.302 nan 8.290 nan 0.000 0.571 414 M N 0.280 119.438 119.600 -0.737 0.000 2.149 414 M HA -0.077 4.402 4.480 -0.000 0.000 0.261 414 M C 2.690 178.972 176.300 -0.029 0.000 1.064 414 M CA 1.009 56.203 55.300 -0.177 0.000 1.102 414 M CB -1.069 31.577 32.600 0.077 0.000 1.369 414 M HN 0.255 nan 8.290 nan 0.000 0.408 415 Q N 0.078 119.903 119.800 0.043 0.000 2.030 415 Q HA -0.130 4.210 4.340 -0.000 0.000 0.204 415 Q C 2.287 178.350 176.000 0.106 0.000 0.986 415 Q CA 2.156 58.127 55.803 0.280 0.000 0.843 415 Q CB -1.171 27.698 28.738 0.218 0.000 0.904 415 Q HN 0.626 nan 8.270 nan 0.000 0.420 416 V N -3.166 116.679 119.914 -0.114 0.000 2.488 416 V HA -0.085 4.035 4.120 -0.000 0.000 0.246 416 V C 2.004 178.222 176.094 0.206 0.000 1.046 416 V CA 1.016 63.360 62.300 0.074 0.000 1.053 416 V CB -0.980 30.913 31.823 0.117 0.000 0.679 416 V HN 0.166 nan 8.190 nan 0.000 0.458 417 W N 1.146 122.446 121.300 0.001 0.000 2.335 417 W HA -0.073 4.587 4.660 -0.000 0.000 0.311 417 W C 3.196 179.738 176.519 0.038 0.000 1.213 417 W CA 1.791 59.169 57.345 0.056 0.000 1.274 417 W CB -1.240 28.221 29.460 0.001 0.000 1.148 417 W HN 0.389 nan 8.180 nan 0.000 0.498 418 S N -0.807 115.045 115.700 0.253 0.000 2.362 418 S HA -0.108 4.362 4.470 -0.000 0.000 0.221 418 S C 1.898 176.602 174.600 0.174 0.000 1.032 418 S CA 1.168 59.500 58.200 0.220 0.000 0.973 418 S CB -0.287 63.024 63.200 0.185 0.000 0.849 418 S HN -0.102 nan 8.310 nan 0.000 0.465 419 M N 1.600 121.198 119.600 -0.003 0.000 2.374 419 M HA 0.009 4.488 4.480 -0.000 0.000 0.264 419 M C 2.124 178.323 176.300 -0.169 0.000 1.067 419 M CA 0.970 56.083 55.300 -0.311 0.000 1.103 419 M CB -1.324 30.642 32.600 -1.056 0.000 1.402 419 M HN 0.434 nan 8.290 nan 0.000 0.444 420 Q N 1.081 120.886 119.800 0.009 0.000 2.124 420 Q HA -0.157 4.183 4.340 -0.000 0.000 0.202 420 Q C 1.895 177.919 176.000 0.039 0.000 0.977 420 Q CA 1.560 57.435 55.803 0.119 0.000 0.850 420 Q CB -0.070 28.834 28.738 0.277 0.000 0.901 420 Q HN 0.469 nan 8.270 nan 0.000 0.429 421 R N -0.727 119.792 120.500 0.030 0.000 2.090 421 R HA -0.038 4.302 4.340 -0.000 0.000 0.228 421 R C 2.432 178.731 176.300 -0.001 0.000 1.110 421 R CA 1.163 57.265 56.100 0.003 0.000 0.973 421 R CB -0.161 30.187 30.300 0.081 0.000 0.869 421 R HN 0.063 nan 8.270 nan 0.000 0.440 422 V N 0.967 120.843 119.914 -0.064 0.000 2.427 422 V HA -0.207 3.913 4.120 -0.000 0.000 0.248 422 V C 2.365 178.461 176.094 0.005 0.000 1.051 422 V CA 1.919 64.146 62.300 -0.123 0.000 1.048 422 V CB -0.631 30.987 31.823 -0.342 0.000 0.666 422 V HN 0.403 nan 8.190 nan 0.000 0.456 423 A N -0.402 122.438 122.820 0.033 0.000 1.902 423 A HA -0.221 4.099 4.320 -0.000 0.000 0.217 423 A C 2.197 179.838 177.584 0.094 0.000 1.181 423 A CA 1.743 53.895 52.037 0.193 0.000 0.623 423 A CB -0.417 18.739 19.000 0.259 0.000 0.818 423 A HN 0.602 nan 8.150 nan 0.000 0.443 424 E N -0.762 119.308 120.200 -0.218 0.000 2.077 424 E HA -0.194 4.156 4.350 -0.000 0.000 0.193 424 E C 1.976 178.592 176.600 0.027 0.000 0.989 424 E CA 1.254 57.377 56.400 -0.461 0.000 0.800 424 E CB -0.278 28.899 29.700 -0.872 0.000 0.746 424 E HN 0.514 nan 8.360 nan 0.000 0.452 425 L N 0.597 121.913 121.223 0.155 0.000 2.017 425 L HA -0.221 4.118 4.340 -0.000 0.000 0.208 425 L C 2.361 179.245 176.870 0.023 0.000 1.073 425 L CA 1.685 56.584 54.840 0.099 0.000 0.745 425 L CB -0.650 41.441 42.059 0.053 0.000 0.894 425 L HN 0.137 nan 8.230 nan 0.000 0.432 426 Y N -1.046 119.258 120.300 0.007 0.000 2.181 426 Y HA -0.320 4.230 4.550 -0.000 0.000 0.288 426 Y C 2.486 178.434 175.900 0.079 0.000 1.146 426 Y CA 1.918 60.044 58.100 0.042 0.000 1.164 426 Y CB -0.965 37.570 38.460 0.124 0.000 0.982 426 Y HN 0.431 nan 8.280 nan 0.000 0.515 427 Y N 1.085 121.327 120.300 -0.096 0.000 2.181 427 Y HA -0.159 4.391 4.550 -0.000 0.000 0.288 427 Y C 2.127 177.966 175.900 -0.102 0.000 1.146 427 Y CA 2.173 60.197 58.100 -0.127 0.000 1.164 427 Y CB -0.267 38.284 38.460 0.151 0.000 0.982 427 Y HN -0.072 nan 8.280 nan 0.000 0.515 428 K N -0.695 119.623 120.400 -0.137 0.000 2.116 428 K HA -0.023 4.297 4.320 -0.000 0.000 0.203 428 K C 1.947 178.325 176.600 -0.371 0.000 1.052 428 K CA 1.705 57.824 56.287 -0.280 0.000 0.952 428 K CB -0.518 31.814 32.500 -0.279 0.000 0.729 428 K HN 0.573 nan 8.250 nan 0.000 0.446 429 T N -4.383 109.947 114.554 -0.374 0.000 2.959 429 T HA 0.212 4.562 4.350 -0.000 0.000 0.254 429 T C 1.305 175.919 174.700 -0.144 0.000 1.003 429 T CA 0.684 62.616 62.100 -0.281 0.000 0.950 429 T CB 0.574 69.220 68.868 -0.370 0.000 1.090 429 T HN 0.234 nan 8.240 nan 0.000 0.503 430 G N 2.126 110.845 108.800 -0.135 0.000 2.166 430 G HA2 -0.267 3.692 3.960 -0.000 0.000 0.260 430 G HA3 -0.267 3.692 3.960 -0.000 0.000 0.260 430 G C -0.175 174.821 174.900 0.160 0.000 0.986 430 G CA 0.256 45.341 45.100 -0.025 0.000 0.683 430 G HN 0.766 nan 8.290 nan 0.000 0.527 431 D N 0.331 120.805 120.400 0.123 0.000 2.586 431 D HA 0.265 4.905 4.640 -0.000 0.000 0.234 431 D C 1.686 178.072 176.300 0.144 0.000 1.132 431 D CA 0.738 54.801 54.000 0.106 0.000 0.860 431 D CB 0.668 41.498 40.800 0.049 0.000 1.159 431 D HN 0.480 nan 8.370 nan 0.000 0.490 432 A N 5.747 128.630 122.820 0.105 0.000 1.933 432 A HA -0.210 4.109 4.320 -0.000 0.000 0.218 432 A C 2.198 179.814 177.584 0.052 0.000 1.175 432 A CA 1.218 53.307 52.037 0.087 0.000 0.628 432 A CB -0.095 18.954 19.000 0.082 0.000 0.814 432 A HN 0.719 nan 8.150 nan 0.000 0.444 433 R N -0.473 120.060 120.500 0.055 0.000 2.081 433 R HA -0.052 4.288 4.340 -0.000 0.000 0.235 433 R C 2.478 178.765 176.300 -0.022 0.000 1.131 433 R CA 1.261 57.386 56.100 0.041 0.000 0.960 433 R CB -0.475 29.867 30.300 0.070 0.000 0.856 433 R HN 0.497 nan 8.270 nan 0.000 0.436 434 A N 1.435 124.236 122.820 -0.031 0.000 1.930 434 A HA -0.193 4.127 4.320 -0.000 0.000 0.217 434 A C 2.066 179.511 177.584 -0.231 0.000 1.175 434 A CA 1.392 53.370 52.037 -0.099 0.000 0.627 434 A CB -0.360 18.640 19.000 0.000 0.000 0.815 434 A HN 0.229 nan 8.150 nan 0.000 0.443 435 K N -0.025 120.200 120.400 -0.292 0.000 2.026 435 K HA -0.204 4.116 4.320 -0.000 0.000 0.208 435 K C 2.187 178.670 176.600 -0.196 0.000 1.048 435 K CA 1.840 57.824 56.287 -0.505 0.000 0.929 435 K CB -0.225 32.121 32.500 -0.257 0.000 0.713 435 K HN 0.423 nan 8.250 nan 0.000 0.439 436 K N 0.694 121.043 120.400 -0.084 0.000 2.063 436 K HA -0.160 4.160 4.320 -0.000 0.000 0.208 436 K C 2.181 178.750 176.600 -0.051 0.000 1.048 436 K CA 1.458 57.731 56.287 -0.023 0.000 0.928 436 K CB -0.095 32.412 32.500 0.013 0.000 0.713 436 K HN 0.159 nan 8.250 nan 0.000 0.442 437 L N 0.647 121.808 121.223 -0.103 0.000 2.056 437 L HA -0.186 4.153 4.340 -0.000 0.000 0.207 437 L C 2.363 179.196 176.870 -0.062 0.000 1.078 437 L CA 1.012 55.781 54.840 -0.118 0.000 0.749 437 L CB -0.270 41.677 42.059 -0.186 0.000 0.901 437 L HN 0.217 nan 8.230 nan 0.000 0.433 438 L N -0.803 120.346 121.223 -0.124 0.000 2.109 438 L HA -0.192 4.148 4.340 -0.000 0.000 0.207 438 L C 2.221 178.989 176.870 -0.169 0.000 1.086 438 L CA 0.843 55.587 54.840 -0.160 0.000 0.760 438 L CB -0.606 41.294 42.059 -0.265 0.000 0.910 438 L HN 0.247 nan 8.230 nan 0.000 0.437 439 D N 0.260 120.644 120.400 -0.026 0.000 2.133 439 D HA -0.236 4.404 4.640 -0.000 0.000 0.195 439 D C 2.113 178.472 176.300 0.098 0.000 0.997 439 D CA 1.386 55.449 54.000 0.105 0.000 0.840 439 D CB -0.010 40.878 40.800 0.146 0.000 0.947 439 D HN 0.229 nan 8.370 nan 0.000 0.452 440 K N -0.880 119.583 120.400 0.105 0.000 2.076 440 K HA -0.114 4.206 4.320 -0.000 0.000 0.204 440 K C 2.126 178.851 176.600 0.207 0.000 1.051 440 K CA 0.539 56.913 56.287 0.144 0.000 0.949 440 K CB -0.113 32.467 32.500 0.133 0.000 0.726 440 K HN 0.131 nan 8.250 nan 0.000 0.443 441 W N 1.130 122.448 121.300 0.029 0.000 2.381 441 W HA -0.106 4.554 4.660 -0.000 0.000 0.301 441 W C 1.895 178.517 176.519 0.171 0.000 1.205 441 W CA 2.090 59.515 57.345 0.133 0.000 1.285 441 W CB -0.283 29.217 29.460 0.067 0.000 1.133 441 W HN 0.147 nan 8.180 nan 0.000 0.521 442 A N 0.327 123.258 122.820 0.185 0.000 1.933 442 A HA -0.235 4.085 4.320 -0.000 0.000 0.218 442 A C 1.988 179.540 177.584 -0.054 0.000 1.175 442 A CA 2.019 54.037 52.037 -0.033 0.000 0.628 442 A CB -0.909 17.943 19.000 -0.246 0.000 0.814 442 A HN 0.385 nan 8.150 nan 0.000 0.444 443 K N -1.731 118.691 120.400 0.038 0.000 2.148 443 K HA -0.191 4.128 4.320 -0.000 0.000 0.204 443 K C 1.767 178.381 176.600 0.024 0.000 1.050 443 K CA 1.478 57.797 56.287 0.054 0.000 0.942 443 K CB -0.296 32.265 32.500 0.102 0.000 0.724 443 K HN 0.672 nan 8.250 nan 0.000 0.446 444 W N 1.114 122.325 121.300 -0.148 0.000 2.380 444 W HA -0.180 4.480 4.660 -0.000 0.000 0.317 444 W C 1.616 177.985 176.519 -0.250 0.000 1.196 444 W CA 1.043 58.279 57.345 -0.182 0.000 1.307 444 W CB -0.598 28.736 29.460 -0.210 0.000 1.157 444 W HN 0.085 nan 8.180 nan 0.000 0.483 445 I N 1.991 122.068 120.570 -0.822 0.000 2.394 445 I HA -0.270 3.900 4.170 -0.000 0.000 0.251 445 I C 1.901 177.662 176.117 -0.594 0.000 1.136 445 I CA 1.693 62.344 61.300 -1.081 0.000 1.425 445 I CB -0.869 36.499 38.000 -1.053 0.000 1.079 445 I HN 0.039 nan 8.210 nan 0.000 0.425 446 N N 0.698 119.191 118.700 -0.346 0.000 2.289 446 N HA -0.058 4.681 4.740 -0.000 0.000 0.184 446 N C 1.729 177.131 175.510 -0.179 0.000 1.016 446 N CA 1.306 54.248 53.050 -0.179 0.000 0.872 446 N CB -0.421 38.032 38.487 -0.056 0.000 0.973 446 N HN 0.525 nan 8.380 nan 0.000 0.433 447 G N -0.201 108.460 108.800 -0.232 0.000 2.985 447 G HA2 -0.043 3.917 3.960 -0.000 0.000 0.209 447 G HA3 -0.043 3.917 3.960 -0.000 0.000 0.209 447 G C 0.995 175.754 174.900 -0.235 0.000 1.165 447 G CA 0.059 45.053 45.100 -0.178 0.000 0.776 447 G HN 0.144 nan 8.290 nan 0.000 0.541 448 E N 0.009 119.991 120.200 -0.363 0.000 2.583 448 E HA 0.221 4.571 4.350 -0.000 0.000 0.213 448 E C 0.156 176.592 176.600 -0.274 0.000 0.989 448 E CA -0.229 55.975 56.400 -0.326 0.000 0.991 448 E CB 0.918 30.275 29.700 -0.571 0.000 1.040 448 E HN 0.391 nan 8.360 nan 0.000 0.481 449 I N 2.000 122.400 120.570 -0.285 0.000 2.315 449 I HA 0.171 4.341 4.170 -0.000 0.000 0.291 449 I C 0.169 176.069 176.117 -0.362 0.000 1.006 449 I CA -0.240 60.861 61.300 -0.332 0.000 1.265 449 I CB 0.804 38.608 38.000 -0.325 0.000 1.387 449 I HN -0.410 nan 8.210 nan 0.000 0.475 450 K N 6.868 127.027 120.400 -0.402 0.000 2.358 450 K HA 0.501 4.820 4.320 -0.000 0.000 0.260 450 K C -1.283 175.104 176.600 -0.355 0.000 0.956 450 K CA -0.563 55.532 56.287 -0.320 0.000 0.834 450 K CB 1.748 34.075 32.500 -0.288 0.000 1.102 450 K HN 0.252 nan 8.250 nan 0.000 0.431 451 F N 1.830 121.792 119.950 0.020 0.000 2.420 451 F HA 0.298 4.824 4.527 -0.000 0.000 0.342 451 F C 0.749 176.569 175.800 0.033 0.000 1.113 451 F CA -0.727 57.312 58.000 0.065 0.000 1.059 451 F CB 1.029 40.050 39.000 0.035 0.000 1.128 451 F HN 0.372 nan 8.300 nan 0.000 0.475 452 N N 1.309 120.139 118.700 0.217 0.000 2.489 452 N HA 0.360 5.100 4.740 -0.000 0.000 0.284 452 N C 0.749 176.324 175.510 0.107 0.000 1.158 452 N CA -0.170 52.946 53.050 0.110 0.000 0.965 452 N CB 1.707 40.229 38.487 0.057 0.000 1.195 452 N HN 0.683 nan 8.380 nan 0.000 0.506 453 A N 0.561 123.415 122.820 0.057 0.000 2.024 453 A HA -0.193 4.127 4.320 -0.000 0.000 0.220 453 A C 1.067 178.671 177.584 0.033 0.000 1.164 453 A CA 1.688 53.748 52.037 0.038 0.000 0.643 453 A CB -0.392 18.618 19.000 0.016 0.000 0.806 453 A HN 0.758 nan 8.150 nan 0.000 0.451 454 D N -2.431 117.988 120.400 0.031 0.000 2.319 454 D HA 0.297 4.937 4.640 -0.000 0.000 0.230 454 D C 1.127 177.446 176.300 0.031 0.000 1.094 454 D CA 0.830 54.839 54.000 0.014 0.000 0.856 454 D CB -0.508 40.286 40.800 -0.010 0.000 0.915 454 D HN 0.723 nan 8.370 nan 0.000 0.517 455 G N 0.122 108.972 108.800 0.085 0.000 2.217 455 G HA2 -0.281 3.679 3.960 -0.000 0.000 0.246 455 G HA3 -0.281 3.679 3.960 -0.000 0.000 0.246 455 G C 0.579 175.628 174.900 0.248 0.000 0.990 455 G CA 0.472 45.655 45.100 0.138 0.000 0.627 455 G HN 0.778 nan 8.290 nan 0.000 0.522 456 T N -0.689 113.982 114.554 0.194 0.000 2.824 456 T HA 0.785 5.134 4.350 -0.000 0.000 0.277 456 T C 0.028 174.924 174.700 0.326 0.000 0.975 456 T CA 0.199 62.449 62.100 0.250 0.000 0.966 456 T CB 1.825 70.735 68.868 0.070 0.000 1.054 456 T HN 1.586 nan 8.240 nan 0.000 0.533 457 F N -2.058 117.963 119.950 0.118 0.000 2.711 457 F HA 0.764 5.290 4.527 -0.000 0.000 0.313 457 F C -1.224 174.502 175.800 -0.122 0.000 1.141 457 F CA -1.321 56.635 58.000 -0.073 0.000 0.941 457 F CB 1.534 40.417 39.000 -0.194 0.000 1.349 457 F HN 0.646 nan 8.300 nan 0.000 0.464 458 Q N 1.708 121.468 119.800 -0.065 0.000 2.379 458 Q HA 0.776 5.116 4.340 -0.000 0.000 0.278 458 Q C -1.338 174.657 176.000 -0.008 0.000 1.068 458 Q CA -1.024 54.721 55.803 -0.098 0.000 0.816 458 Q CB 3.613 32.281 28.738 -0.116 0.000 1.387 458 Q HN 0.811 nan 8.270 nan 0.000 0.413 459 I N -2.804 117.770 120.570 0.006 0.000 3.095 459 I HA 0.674 4.843 4.170 -0.000 0.000 0.310 459 I C -2.790 173.172 176.117 -0.259 0.000 1.196 459 I CA -3.126 58.092 61.300 -0.138 0.000 0.985 459 I CB 2.147 40.029 38.000 -0.197 0.000 1.250 459 I HN 0.281 nan 8.210 nan 0.000 0.446 460 P HA 0.035 nan 4.420 nan 0.000 0.265 460 P C -0.198 176.796 177.300 -0.510 0.000 1.187 460 P CA 0.370 62.994 63.100 -0.793 0.000 0.766 460 P CB 0.946 32.086 31.700 -0.932 0.000 0.820 461 S N 1.123 116.669 115.700 -0.257 0.000 3.066 461 S HA 0.142 4.612 4.470 -0.000 0.000 0.235 461 S C 0.311 174.996 174.600 0.142 0.000 0.995 461 S CA 0.516 58.727 58.200 0.017 0.000 0.835 461 S CB 0.093 63.313 63.200 0.033 0.000 0.814 461 S HN 0.427 nan 8.310 nan 0.000 0.594 462 T N 3.346 117.930 114.554 0.051 0.000 2.823 462 T HA 0.693 5.042 4.350 -0.000 0.000 0.279 462 T C -0.369 174.348 174.700 0.027 0.000 0.998 462 T CA -0.470 61.696 62.100 0.110 0.000 0.994 462 T CB 1.230 70.153 68.868 0.090 0.000 0.960 462 T HN 0.510 nan 8.240 nan 0.000 0.448 463 I N -0.334 120.283 120.570 0.079 0.000 3.002 463 I HA 0.906 5.076 4.170 -0.000 0.000 0.310 463 I C -1.265 174.795 176.117 -0.095 0.000 1.087 463 I CA -1.035 60.232 61.300 -0.055 0.000 1.017 463 I CB 2.604 40.561 38.000 -0.072 0.000 1.226 463 I HN 0.362 nan 8.210 nan 0.000 0.443 464 D N 1.573 121.796 120.400 -0.296 0.000 2.552 464 D HA 0.621 5.261 4.640 -0.000 0.000 0.239 464 D C -2.028 173.972 176.300 -0.500 0.000 1.139 464 D CA -0.183 53.696 54.000 -0.203 0.000 0.914 464 D CB 2.166 42.936 40.800 -0.050 0.000 1.461 464 D HN 0.572 nan 8.370 nan 0.000 0.462 465 W N 0.315 121.647 121.300 0.053 0.000 2.882 465 W HA 0.599 5.259 4.660 -0.000 0.000 0.345 465 W C -0.301 176.252 176.519 0.058 0.000 1.125 465 W CA -0.659 56.714 57.345 0.047 0.000 1.167 465 W CB 1.592 31.078 29.460 0.044 0.000 1.431 465 W HN 0.110 nan 8.180 nan 0.000 0.543 466 E N 0.674 121.062 120.200 0.313 0.000 2.308 466 E HA 0.533 4.883 4.350 -0.000 0.000 0.275 466 E C 0.221 176.935 176.600 0.189 0.000 0.890 466 E CA -0.116 56.413 56.400 0.215 0.000 0.754 466 E CB 2.218 32.020 29.700 0.170 0.000 1.207 466 E HN 0.688 nan 8.360 nan 0.000 0.426 467 G N 2.294 111.176 108.800 0.135 0.000 2.584 467 G HA2 -0.224 3.736 3.960 -0.000 0.000 0.229 467 G HA3 -0.224 3.736 3.960 -0.000 0.000 0.229 467 G C -0.845 174.042 174.900 -0.021 0.000 1.320 467 G CA 0.114 45.248 45.100 0.057 0.000 0.891 467 G HN 0.663 nan 8.290 nan 0.000 0.573 468 Q N -1.316 118.374 119.800 -0.183 0.000 2.522 468 Q HA 0.705 5.045 4.340 -0.000 0.000 0.285 468 Q C -3.135 172.547 176.000 -0.530 0.000 0.982 468 Q CA -1.733 53.759 55.803 -0.518 0.000 0.805 468 Q CB 2.801 31.329 28.738 -0.350 0.000 1.457 468 Q HN 0.651 nan 8.270 nan 0.000 0.394 469 P HA 0.099 nan 4.420 nan 0.000 0.274 469 P C -0.844 176.330 177.300 -0.210 0.000 1.246 469 P CA -0.082 62.679 63.100 -0.565 0.000 0.795 469 P CB 0.591 31.665 31.700 -1.044 0.000 1.006 470 D N 0.168 120.557 120.400 -0.018 0.000 2.339 470 D HA 0.103 4.743 4.640 -0.000 0.000 0.245 470 D C 0.267 176.809 176.300 0.402 0.000 1.115 470 D CA 0.349 54.426 54.000 0.128 0.000 0.917 470 D CB 0.152 41.006 40.800 0.090 0.000 1.192 470 D HN 0.221 nan 8.370 nan 0.000 0.428 471 T N 1.659 116.413 114.554 0.333 0.000 2.934 471 T HA -0.099 4.251 4.350 -0.000 0.000 0.306 471 T C 0.231 175.161 174.700 0.382 0.000 1.042 471 T CA -0.073 62.261 62.100 0.390 0.000 1.145 471 T CB 0.352 69.325 68.868 0.176 0.000 0.982 471 T HN 0.247 nan 8.240 nan 0.000 0.544 472 W N 5.040 126.388 121.300 0.080 0.000 2.356 472 W HA 0.160 4.820 4.660 -0.000 0.000 0.311 472 W C -0.020 176.412 176.519 -0.145 0.000 1.328 472 W CA -0.513 56.816 57.345 -0.028 0.000 1.251 472 W CB 0.274 29.560 29.460 -0.290 0.000 1.280 472 W HN 0.485 nan 8.180 nan 0.000 0.524 473 N N 7.914 126.183 118.700 -0.719 0.000 2.569 473 N HA 0.206 4.946 4.740 -0.000 0.000 0.254 473 N C -1.977 172.941 175.510 -0.987 0.000 1.004 473 N CA -1.851 50.809 53.050 -0.649 0.000 0.904 473 N CB 1.795 40.059 38.487 -0.370 0.000 1.165 473 N HN 0.104 nan 8.380 nan 0.000 0.513 474 P HA -0.112 nan 4.420 nan 0.000 0.218 474 P C 1.090 178.205 177.300 -0.308 0.000 1.146 474 P CA 1.320 64.118 63.100 -0.503 0.000 0.820 474 P CB 0.414 32.024 31.700 -0.149 0.000 0.778 475 T N -2.169 112.216 114.554 -0.282 0.000 3.054 475 T HA -0.050 4.300 4.350 -0.000 0.000 0.259 475 T C 1.755 176.351 174.700 -0.173 0.000 1.092 475 T CA 0.671 62.670 62.100 -0.168 0.000 1.121 475 T CB -0.296 68.495 68.868 -0.128 0.000 0.912 475 T HN 0.117 nan 8.240 nan 0.000 0.489 476 Q N -0.365 119.278 119.800 -0.262 0.000 2.165 476 Q HA 0.299 4.638 4.340 -0.000 0.000 0.197 476 Q C 1.233 177.113 176.000 -0.199 0.000 0.952 476 Q CA 0.940 56.620 55.803 -0.205 0.000 0.848 476 Q CB 0.000 28.610 28.738 -0.213 0.000 0.931 476 Q HN 0.568 nan 8.270 nan 0.000 0.470 477 G N 0.165 108.721 108.800 -0.407 0.000 2.632 477 G HA2 -0.362 3.598 3.960 -0.000 0.000 0.224 477 G HA3 -0.362 3.598 3.960 -0.000 0.000 0.224 477 G C -0.900 173.999 174.900 -0.000 0.000 1.341 477 G CA -0.119 44.825 45.100 -0.261 0.000 0.880 477 G HN 0.390 nan 8.290 nan 0.000 0.566 478 Y N 1.840 122.275 120.300 0.224 0.000 2.632 478 Y HA 0.362 4.911 4.550 -0.000 0.000 0.329 478 Y C 2.170 178.153 175.900 0.139 0.000 1.174 478 Y CA 1.213 59.493 58.100 0.300 0.000 1.469 478 Y CB 0.850 39.473 38.460 0.271 0.000 1.242 478 Y HN 0.983 nan 8.280 nan 0.000 0.540 479 T N 0.806 115.263 114.554 -0.162 0.000 3.044 479 T HA 0.295 4.645 4.350 -0.000 0.000 0.250 479 T C 1.383 175.795 174.700 -0.480 0.000 1.081 479 T CA 0.475 62.433 62.100 -0.237 0.000 1.040 479 T CB -0.146 68.657 68.868 -0.109 0.000 0.962 479 T HN 1.211 nan 8.240 nan 0.000 0.506 480 G N 1.885 109.994 108.800 -1.151 0.000 2.213 480 G HA2 -0.272 3.688 3.960 -0.000 0.000 0.226 480 G HA3 -0.272 3.688 3.960 -0.000 0.000 0.226 480 G C 0.213 174.794 174.900 -0.530 0.000 0.992 480 G CA -0.170 44.336 45.100 -0.989 0.000 0.632 480 G HN 0.560 nan 8.290 nan 0.000 0.511 481 N N -0.626 117.843 118.700 -0.384 0.000 2.669 481 N HA -0.214 4.526 4.740 -0.000 0.000 0.266 481 N C 1.445 176.823 175.510 -0.221 0.000 1.024 481 N CA 1.553 54.476 53.050 -0.212 0.000 0.766 481 N CB -1.245 37.159 38.487 -0.140 0.000 0.898 481 N HN 1.546 nan 8.380 nan 0.000 0.548 482 A N 0.278 122.991 122.820 -0.179 0.000 2.070 482 A HA -0.128 4.192 4.320 -0.000 0.000 0.220 482 A C 1.677 179.150 177.584 -0.186 0.000 1.159 482 A CA 1.110 53.064 52.037 -0.138 0.000 0.656 482 A CB 0.055 19.021 19.000 -0.058 0.000 0.800 482 A HN 0.483 nan 8.150 nan 0.000 0.453 483 N N -0.912 117.670 118.700 -0.198 0.000 2.235 483 N HA 0.157 4.897 4.740 -0.000 0.000 0.209 483 N C -0.603 174.744 175.510 -0.272 0.000 1.122 483 N CA 0.006 52.965 53.050 -0.153 0.000 0.845 483 N CB 0.661 39.116 38.487 -0.053 0.000 1.004 483 N HN 0.394 nan 8.380 nan 0.000 0.499 484 L N 1.978 122.927 121.223 -0.456 0.000 2.298 484 L HA 0.339 4.679 4.340 -0.000 0.000 0.284 484 L C -0.976 175.620 176.870 -0.456 0.000 1.013 484 L CA -0.442 54.197 54.840 -0.336 0.000 0.824 484 L CB 0.505 42.387 42.059 -0.294 0.000 1.221 484 L HN 0.054 nan 8.230 nan 0.000 0.418 485 H N 3.640 122.753 119.070 0.072 0.000 2.637 485 H HA 0.519 5.075 4.556 -0.000 0.000 0.363 485 H C -0.987 174.317 175.328 -0.039 0.000 1.131 485 H CA -0.662 55.395 56.048 0.016 0.000 1.183 485 H CB 2.573 32.326 29.762 -0.015 0.000 1.637 485 H HN 0.442 nan 8.280 nan 0.000 0.531 486 V N 2.436 122.251 119.914 -0.165 0.000 2.630 486 V HA 0.398 4.518 4.120 -0.000 0.000 0.305 486 V C -0.792 175.082 176.094 -0.367 0.000 1.046 486 V CA -0.488 61.392 62.300 -0.700 0.000 0.934 486 V CB 1.466 32.664 31.823 -1.041 0.000 1.003 486 V HN 0.672 nan 8.190 nan 0.000 0.451 487 K N 4.705 124.863 120.400 -0.403 0.000 2.443 487 K HA 0.555 4.874 4.320 -0.000 0.000 0.252 487 K C -1.487 175.002 176.600 -0.185 0.000 0.933 487 K CA -0.730 55.442 56.287 -0.192 0.000 0.792 487 K CB 2.381 34.802 32.500 -0.132 0.000 1.185 487 K HN 0.468 nan 8.250 nan 0.000 0.425 488 V N 3.976 123.822 119.914 -0.113 0.000 2.389 488 V HA -0.003 4.117 4.120 -0.000 0.000 0.264 488 V C 1.289 177.272 176.094 -0.184 0.000 1.049 488 V CA -0.128 62.056 62.300 -0.194 0.000 0.932 488 V CB 0.974 32.605 31.823 -0.321 0.000 1.011 488 V HN 0.674 nan 8.190 nan 0.000 0.475 489 V N 4.606 124.426 119.914 -0.157 0.000 2.346 489 V HA -0.015 4.104 4.120 -0.000 0.000 0.244 489 V C 0.751 176.791 176.094 -0.091 0.000 1.037 489 V CA 1.694 63.942 62.300 -0.086 0.000 1.029 489 V CB -0.512 31.289 31.823 -0.037 0.000 0.663 489 V HN 1.105 nan 8.190 nan 0.000 0.454 490 N N -2.285 116.313 118.700 -0.169 0.000 2.610 490 N HA 0.425 5.165 4.740 -0.000 0.000 0.264 490 N C -1.490 173.835 175.510 -0.309 0.000 1.348 490 N CA -0.844 52.137 53.050 -0.116 0.000 0.819 490 N CB 1.042 39.528 38.487 -0.003 0.000 1.521 490 N HN 0.048 nan 8.380 nan 0.000 0.497 491 Y N -1.245 119.014 120.300 -0.068 0.000 2.567 491 Y HA 0.904 5.454 4.550 -0.000 0.000 0.333 491 Y C 1.047 176.894 175.900 -0.089 0.000 1.106 491 Y CA -0.270 57.766 58.100 -0.108 0.000 1.157 491 Y CB 2.044 40.422 38.460 -0.138 0.000 1.277 491 Y HN 0.946 nan 8.280 nan 0.000 0.490 492 G N -0.925 107.899 108.800 0.039 0.000 2.706 492 G HA2 0.487 4.447 3.960 -0.000 0.000 0.307 492 G HA3 0.487 4.447 3.960 -0.000 0.000 0.307 492 G C -1.375 173.460 174.900 -0.109 0.000 1.307 492 G CA -0.921 44.165 45.100 -0.023 0.000 0.790 492 G HN 0.366 nan 8.290 nan 0.000 0.503 493 T N 1.186 115.641 114.554 -0.165 0.000 3.630 493 T HA 0.265 4.615 4.350 -0.000 0.000 0.238 493 T C -0.779 173.787 174.700 -0.223 0.000 1.195 493 T CA -0.390 61.501 62.100 -0.347 0.000 1.433 493 T CB 0.358 68.899 68.868 -0.546 0.000 0.940 493 T HN 0.460 nan 8.240 nan 0.000 0.641 494 D N 1.977 122.348 120.400 -0.047 0.000 2.338 494 D HA 0.131 4.771 4.640 -0.000 0.000 0.255 494 D C 1.225 177.538 176.300 0.022 0.000 1.237 494 D CA -0.237 53.782 54.000 0.030 0.000 0.883 494 D CB 0.804 41.723 40.800 0.198 0.000 1.087 494 D HN 0.338 nan 8.370 nan 0.000 0.485 495 L N 3.351 124.518 121.223 -0.092 0.000 2.201 495 L HA -0.031 4.308 4.340 -0.000 0.000 0.212 495 L C 2.439 179.294 176.870 -0.026 0.000 1.105 495 L CA 1.020 55.798 54.840 -0.104 0.000 0.775 495 L CB -0.182 41.721 42.059 -0.259 0.000 0.913 495 L HN 0.464 nan 8.230 nan 0.000 0.440 496 G N -0.782 107.973 108.800 -0.075 0.000 2.394 496 G HA2 -0.188 3.772 3.960 -0.000 0.000 0.214 496 G HA3 -0.188 3.772 3.960 -0.000 0.000 0.214 496 G C 1.593 176.691 174.900 0.330 0.000 1.176 496 G CA 0.764 45.828 45.100 -0.060 0.000 0.786 496 G HN 0.375 nan 8.290 nan 0.000 0.533 497 C N 1.094 120.589 119.300 0.325 0.000 2.429 497 C HA 0.184 4.644 4.460 -0.000 0.000 0.277 497 C C 3.533 178.703 174.990 0.300 0.000 1.262 497 C CA 0.799 59.980 59.018 0.272 0.000 1.733 497 C CB -0.913 26.969 27.740 0.236 0.000 2.010 497 C HN 0.547 nan 8.230 nan 0.000 0.483 498 A N 0.320 123.300 122.820 0.268 0.000 1.933 498 A HA -0.140 4.179 4.320 -0.000 0.000 0.218 498 A C 2.266 179.984 177.584 0.224 0.000 1.175 498 A CA 2.223 54.403 52.037 0.238 0.000 0.628 498 A CB -0.651 18.517 19.000 0.280 0.000 0.814 498 A HN 0.553 nan 8.150 nan 0.000 0.444 499 S N -0.619 115.241 115.700 0.267 0.000 2.355 499 S HA -0.125 4.345 4.470 -0.000 0.000 0.222 499 S C 2.340 177.132 174.600 0.320 0.000 1.031 499 S CA 1.390 59.779 58.200 0.316 0.000 0.993 499 S CB -0.346 63.077 63.200 0.372 0.000 0.859 499 S HN 0.702 nan 8.310 nan 0.000 0.453 500 S N 1.285 117.222 115.700 0.395 0.000 2.382 500 S HA -0.092 4.378 4.470 -0.000 0.000 0.228 500 S C 1.880 176.704 174.600 0.373 0.000 1.027 500 S CA 1.066 59.535 58.200 0.448 0.000 0.991 500 S CB -0.444 63.095 63.200 0.565 0.000 0.823 500 S HN 0.352 nan 8.310 nan 0.000 0.469 501 L N 1.870 123.299 121.223 0.344 0.000 2.046 501 L HA 0.129 4.469 4.340 -0.000 0.000 0.208 501 L C 2.497 179.545 176.870 0.297 0.000 1.077 501 L CA 2.116 57.173 54.840 0.361 0.000 0.747 501 L CB -1.270 40.998 42.059 0.349 0.000 0.896 501 L HN 0.319 nan 8.230 nan 0.000 0.432 502 A N -0.291 122.664 122.820 0.226 0.000 1.902 502 A HA -0.270 4.050 4.320 -0.000 0.000 0.217 502 A C 2.267 179.968 177.584 0.195 0.000 1.181 502 A CA 1.831 53.968 52.037 0.165 0.000 0.623 502 A CB -1.020 18.044 19.000 0.107 0.000 0.818 502 A HN 0.653 nan 8.150 nan 0.000 0.443 503 N N -0.149 118.686 118.700 0.224 0.000 2.043 503 N HA -0.150 4.590 4.740 -0.000 0.000 0.193 503 N C 1.741 177.455 175.510 0.341 0.000 1.037 503 N CA 2.337 55.533 53.050 0.242 0.000 0.851 503 N CB -0.641 38.017 38.487 0.284 0.000 1.027 503 N HN 0.434 nan 8.380 nan 0.000 0.422 504 T N 2.202 116.976 114.554 0.367 0.000 2.652 504 T HA -0.090 4.260 4.350 -0.000 0.000 0.267 504 T C 2.095 177.051 174.700 0.427 0.000 1.039 504 T CA 1.225 63.555 62.100 0.384 0.000 1.153 504 T CB -0.348 68.735 68.868 0.357 0.000 0.863 504 T HN 0.204 nan 8.240 nan 0.000 0.428 505 L N 0.633 122.095 121.223 0.397 0.000 2.131 505 L HA -0.117 4.223 4.340 -0.000 0.000 0.210 505 L C 2.903 179.995 176.870 0.370 0.000 1.092 505 L CA 1.147 56.228 54.840 0.401 0.000 0.759 505 L CB -1.088 41.147 42.059 0.294 0.000 0.903 505 L HN 0.321 nan 8.230 nan 0.000 0.435 506 T N -1.367 113.354 114.554 0.277 0.000 2.701 506 T HA -0.198 4.152 4.350 -0.000 0.000 0.263 506 T C 1.760 176.573 174.700 0.188 0.000 1.040 506 T CA 1.353 63.584 62.100 0.219 0.000 1.147 506 T CB -0.353 68.581 68.868 0.109 0.000 0.865 506 T HN 0.167 nan 8.240 nan 0.000 0.426 507 Y N 0.117 120.513 120.300 0.160 0.000 2.165 507 Y HA -0.130 4.420 4.550 -0.000 0.000 0.286 507 Y C 2.315 178.368 175.900 0.255 0.000 1.155 507 Y CA 0.956 59.096 58.100 0.066 0.000 1.164 507 Y CB -0.653 37.842 38.460 0.059 0.000 0.978 507 Y HN 0.287 nan 8.280 nan 0.000 0.513 508 Y N -0.028 120.519 120.300 0.411 0.000 2.145 508 Y HA -0.207 4.343 4.550 -0.000 0.000 0.286 508 Y C 2.374 178.506 175.900 0.385 0.000 1.145 508 Y CA 1.265 59.631 58.100 0.443 0.000 1.148 508 Y CB -0.799 37.892 38.460 0.385 0.000 0.981 508 Y HN 0.030 nan 8.280 nan 0.000 0.507 509 A N 0.803 123.768 122.820 0.242 0.000 1.877 509 A HA -0.124 4.196 4.320 -0.000 0.000 0.216 509 A C 2.469 180.179 177.584 0.211 0.000 1.186 509 A CA 2.085 54.209 52.037 0.146 0.000 0.620 509 A CB -1.612 17.531 19.000 0.238 0.000 0.822 509 A HN 0.641 nan 8.150 nan 0.000 0.443 510 A N -0.494 122.487 122.820 0.268 0.000 1.948 510 A HA -0.223 4.097 4.320 -0.000 0.000 0.220 510 A C 2.093 179.705 177.584 0.047 0.000 1.177 510 A CA 2.556 54.604 52.037 0.019 0.000 0.636 510 A CB -0.353 18.527 19.000 -0.199 0.000 0.815 510 A HN 0.470 nan 8.150 nan 0.000 0.449 511 K N 0.028 120.475 120.400 0.079 0.000 2.128 511 K HA -0.008 4.312 4.320 -0.000 0.000 0.202 511 K C 2.148 178.696 176.600 -0.087 0.000 1.050 511 K CA 1.603 57.840 56.287 -0.083 0.000 0.966 511 K CB -0.212 32.057 32.500 -0.386 0.000 0.759 511 K HN 0.520 nan 8.250 nan 0.000 0.454 512 S N -1.575 114.091 115.700 -0.057 0.000 2.478 512 S HA 0.187 4.657 4.470 -0.000 0.000 0.222 512 S C 1.507 176.083 174.600 -0.040 0.000 1.008 512 S CA 0.451 58.622 58.200 -0.049 0.000 0.928 512 S CB 0.089 63.107 63.200 -0.303 0.000 0.781 512 S HN 0.474 nan 8.310 nan 0.000 0.518 513 G N 1.306 110.092 108.800 -0.022 0.000 2.179 513 G HA2 -0.273 3.687 3.960 -0.000 0.000 0.260 513 G HA3 -0.273 3.687 3.960 -0.000 0.000 0.260 513 G C -0.227 174.695 174.900 0.035 0.000 0.977 513 G CA 0.126 45.246 45.100 0.034 0.000 0.641 513 G HN 0.681 nan 8.290 nan 0.000 0.533 514 D N 0.617 121.011 120.400 -0.009 0.000 2.368 514 D HA 0.331 4.970 4.640 -0.000 0.000 0.268 514 D C 1.593 177.937 176.300 0.074 0.000 1.298 514 D CA 0.003 54.034 54.000 0.051 0.000 0.938 514 D CB 0.444 41.302 40.800 0.097 0.000 1.101 514 D HN 0.184 nan 8.370 nan 0.000 0.509 515 E N 1.979 122.215 120.200 0.061 0.000 2.110 515 E HA -0.131 4.219 4.350 -0.000 0.000 0.193 515 E C 1.623 178.243 176.600 0.034 0.000 0.988 515 E CA 0.984 57.405 56.400 0.035 0.000 0.804 515 E CB -0.000 29.716 29.700 0.028 0.000 0.745 515 E HN 0.570 nan 8.360 nan 0.000 0.458 516 T N 0.630 115.221 114.554 0.063 0.000 2.720 516 T HA -0.127 4.223 4.350 -0.000 0.000 0.268 516 T C 2.107 176.857 174.700 0.083 0.000 1.037 516 T CA 1.607 63.747 62.100 0.065 0.000 1.144 516 T CB -0.205 68.712 68.868 0.082 0.000 0.864 516 T HN 0.061 nan 8.240 nan 0.000 0.444 517 S N 0.402 116.187 115.700 0.142 0.000 2.368 517 S HA -0.039 4.431 4.470 -0.000 0.000 0.224 517 S C 2.106 176.771 174.600 0.108 0.000 1.029 517 S CA 0.767 59.081 58.200 0.191 0.000 0.988 517 S CB -0.208 63.224 63.200 0.387 0.000 0.838 517 S HN 0.398 nan 8.310 nan 0.000 0.462 518 R N 1.399 121.917 120.500 0.031 0.000 2.081 518 R HA -0.155 4.185 4.340 -0.000 0.000 0.235 518 R C 2.514 178.743 176.300 -0.117 0.000 1.131 518 R CA 1.741 57.766 56.100 -0.124 0.000 0.960 518 R CB -0.290 29.812 30.300 -0.330 0.000 0.856 518 R HN 0.654 nan 8.270 nan 0.000 0.436 519 Q N -0.599 119.152 119.800 -0.082 0.000 2.172 519 Q HA -0.083 4.256 4.340 -0.000 0.000 0.200 519 Q C 1.372 177.315 176.000 -0.096 0.000 0.964 519 Q CA 1.136 56.879 55.803 -0.101 0.000 0.855 519 Q CB -0.209 28.479 28.738 -0.084 0.000 0.918 519 Q HN 0.217 nan 8.270 nan 0.000 0.444 520 N N 1.470 120.163 118.700 -0.013 0.000 2.142 520 N HA -0.057 4.683 4.740 -0.000 0.000 0.186 520 N C 1.815 177.349 175.510 0.040 0.000 1.023 520 N CA 1.503 54.594 53.050 0.068 0.000 0.852 520 N CB -0.390 38.172 38.487 0.126 0.000 0.998 520 N HN 0.439 nan 8.380 nan 0.000 0.424 521 A N 0.974 123.797 122.820 0.004 0.000 1.877 521 A HA -0.215 4.104 4.320 -0.000 0.000 0.216 521 A C 2.178 179.647 177.584 -0.192 0.000 1.186 521 A CA 1.703 53.725 52.037 -0.026 0.000 0.620 521 A CB -0.758 18.266 19.000 0.040 0.000 0.822 521 A HN 0.421 nan 8.150 nan 0.000 0.443 522 Q N -0.274 119.332 119.800 -0.323 0.000 2.079 522 Q HA -0.193 4.147 4.340 -0.000 0.000 0.200 522 Q C 1.964 177.796 176.000 -0.279 0.000 0.974 522 Q CA 1.812 57.294 55.803 -0.535 0.000 0.840 522 Q CB -0.141 28.286 28.738 -0.519 0.000 0.898 522 Q HN 0.673 nan 8.270 nan 0.000 0.430 523 K N 0.148 120.411 120.400 -0.229 0.000 2.097 523 K HA -0.126 4.194 4.320 -0.000 0.000 0.206 523 K C 2.155 178.695 176.600 -0.100 0.000 1.049 523 K CA 1.188 57.311 56.287 -0.272 0.000 0.933 523 K CB -0.082 32.017 32.500 -0.668 0.000 0.717 523 K HN 0.255 nan 8.250 nan 0.000 0.442 524 L N 0.775 121.981 121.223 -0.029 0.000 2.017 524 L HA -0.201 4.139 4.340 -0.000 0.000 0.208 524 L C 2.316 179.163 176.870 -0.037 0.000 1.073 524 L CA 1.169 55.933 54.840 -0.128 0.000 0.745 524 L CB -0.392 41.580 42.059 -0.145 0.000 0.894 524 L HN 0.179 nan 8.230 nan 0.000 0.432 525 L N -0.639 120.594 121.223 0.017 0.000 2.046 525 L HA -0.234 4.106 4.340 -0.000 0.000 0.208 525 L C 2.245 179.298 176.870 0.306 0.000 1.077 525 L CA 1.082 56.033 54.840 0.186 0.000 0.747 525 L CB -0.640 41.398 42.059 -0.035 0.000 0.896 525 L HN 0.298 nan 8.230 nan 0.000 0.432 526 D N 0.206 120.711 120.400 0.174 0.000 2.097 526 D HA -0.132 4.507 4.640 -0.000 0.000 0.197 526 D C 2.266 178.737 176.300 0.285 0.000 0.984 526 D CA 1.502 55.637 54.000 0.224 0.000 0.826 526 D CB -0.099 40.760 40.800 0.097 0.000 0.973 526 D HN 0.279 nan 8.370 nan 0.000 0.460 527 A N 0.832 123.790 122.820 0.231 0.000 1.908 527 A HA -0.193 4.127 4.320 -0.000 0.000 0.218 527 A C 2.286 180.160 177.584 0.483 0.000 1.181 527 A CA 1.537 53.778 52.037 0.340 0.000 0.627 527 A CB -0.572 18.668 19.000 0.400 0.000 0.818 527 A HN 0.163 nan 8.150 nan 0.000 0.445 528 M N -1.971 117.884 119.600 0.426 0.000 2.132 528 M HA -0.126 4.354 4.480 -0.000 0.000 0.263 528 M C 2.283 178.776 176.300 0.322 0.000 1.065 528 M CA 1.438 56.950 55.300 0.355 0.000 1.122 528 M CB -0.348 32.271 32.600 0.032 0.000 1.365 528 M HN 0.821 nan 8.290 nan 0.000 0.411 529 W N 1.930 123.404 121.300 0.291 0.000 2.379 529 W HA -0.187 4.473 4.660 -0.000 0.000 0.307 529 W C 1.651 178.265 176.519 0.159 0.000 1.200 529 W CA 1.526 59.041 57.345 0.284 0.000 1.297 529 W CB -0.435 29.202 29.460 0.295 0.000 1.140 529 W HN 0.282 nan 8.180 nan 0.000 0.507 530 N N 0.462 119.314 118.700 0.252 0.000 2.216 530 N HA -0.137 4.602 4.740 -0.000 0.000 0.183 530 N C 1.024 176.514 175.510 -0.033 0.000 1.017 530 N CA 1.339 54.437 53.050 0.080 0.000 0.861 530 N CB -0.683 37.899 38.487 0.158 0.000 0.986 530 N HN 0.282 nan 8.380 nan 0.000 0.428 531 N N -0.627 118.075 118.700 0.002 0.000 2.220 531 N HA 0.053 4.793 4.740 -0.000 0.000 0.195 531 N C 0.097 175.320 175.510 -0.478 0.000 1.123 531 N CA 0.215 53.119 53.050 -0.242 0.000 0.874 531 N CB 0.324 38.617 38.487 -0.322 0.000 0.995 531 N HN 0.311 nan 8.380 nan 0.000 0.498 532 Y N 0.197 120.445 120.300 -0.086 0.000 2.588 532 Y HA 0.345 4.894 4.550 -0.000 0.000 0.247 532 Y C 0.545 176.342 175.900 -0.172 0.000 1.157 532 Y CA -0.466 57.558 58.100 -0.126 0.000 1.215 532 Y CB 0.402 38.785 38.460 -0.127 0.000 1.245 532 Y HN -0.224 nan 8.280 nan 0.000 0.534 533 S N 1.841 117.470 115.700 -0.119 0.000 2.576 533 S HA 0.290 4.760 4.470 -0.000 0.000 0.276 533 S C -0.135 174.388 174.600 -0.129 0.000 1.339 533 S CA -0.267 57.817 58.200 -0.194 0.000 1.039 533 S CB 0.506 63.440 63.200 -0.444 0.000 0.902 533 S HN 0.499 nan 8.310 nan 0.000 0.516 534 D N -0.787 119.569 120.400 -0.074 0.000 2.744 534 D HA 0.297 4.936 4.640 -0.000 0.000 0.304 534 D C 0.696 176.974 176.300 -0.035 0.000 1.179 534 D CA -0.561 53.418 54.000 -0.034 0.000 1.024 534 D CB 0.064 40.891 40.800 0.045 0.000 1.453 534 D HN 0.328 nan 8.370 nan 0.000 0.529 535 S N -1.140 114.539 115.700 -0.034 0.000 2.507 535 S HA -0.080 4.390 4.470 -0.000 0.000 0.235 535 S C 0.897 175.478 174.600 -0.032 0.000 0.988 535 S CA 0.626 58.803 58.200 -0.038 0.000 0.944 535 S CB -0.448 62.726 63.200 -0.043 0.000 0.762 535 S HN 0.485 nan 8.310 nan 0.000 0.526 536 K N 0.308 120.681 120.400 -0.044 0.000 2.374 536 K HA 0.443 4.763 4.320 -0.000 0.000 0.202 536 K C 1.089 177.774 176.600 0.141 0.000 1.040 536 K CA 0.254 56.514 56.287 -0.044 0.000 1.085 536 K CB 1.000 33.247 32.500 -0.422 0.000 0.873 536 K HN 0.463 nan 8.250 nan 0.000 0.539 537 G N 1.723 110.599 108.800 0.126 0.000 1.930 537 G HA2 -0.030 3.930 3.960 -0.000 0.000 0.054 537 G HA3 -0.030 3.930 3.960 -0.000 0.000 0.054 537 G C -1.308 173.648 174.900 0.092 0.000 0.902 537 G CA -0.363 44.829 45.100 0.153 0.000 1.168 537 G HN 0.154 nan 8.290 nan 0.000 0.383 538 I N -1.059 119.555 120.570 0.073 0.000 2.969 538 I HA 0.907 5.077 4.170 -0.000 0.000 0.307 538 I C -0.295 175.784 176.117 -0.064 0.000 1.149 538 I CA -0.372 60.894 61.300 -0.056 0.000 1.008 538 I CB 2.361 40.179 38.000 -0.304 0.000 1.232 538 I HN 1.479 nan 8.210 nan 0.000 0.435 539 S N 1.789 117.443 115.700 -0.077 0.000 2.627 539 S HA 0.739 5.209 4.470 -0.000 0.000 0.268 539 S C -0.881 173.701 174.600 -0.031 0.000 1.130 539 S CA -0.467 57.628 58.200 -0.175 0.000 0.819 539 S CB 1.862 64.843 63.200 -0.366 0.000 1.100 539 S HN 1.115 nan 8.310 nan 0.000 0.465 540 T N -0.166 114.344 114.554 -0.073 0.000 2.792 540 T HA 0.594 4.944 4.350 -0.000 0.000 0.303 540 T C -1.624 173.042 174.700 -0.056 0.000 1.310 540 T CA -0.433 61.678 62.100 0.019 0.000 1.007 540 T CB 1.534 70.438 68.868 0.060 0.000 1.335 540 T HN 0.976 nan 8.240 nan 0.000 0.504 541 V N 3.626 123.517 119.914 -0.039 0.000 2.498 541 V HA 0.516 4.636 4.120 -0.000 0.000 0.279 541 V C 0.228 176.286 176.094 -0.061 0.000 1.048 541 V CA -0.172 62.094 62.300 -0.057 0.000 0.967 541 V CB 0.850 32.643 31.823 -0.050 0.000 0.988 541 V HN 0.879 nan 8.190 nan 0.000 0.473 542 E N 4.136 124.293 120.200 -0.073 0.000 2.343 542 E HA 0.544 4.894 4.350 -0.000 0.000 0.270 542 E C -1.208 175.340 176.600 -0.086 0.000 0.895 542 E CA -1.039 55.319 56.400 -0.071 0.000 0.767 542 E CB 1.942 31.602 29.700 -0.068 0.000 1.248 542 E HN 0.590 nan 8.360 nan 0.000 0.440 543 Q N 1.200 120.954 119.800 -0.076 0.000 2.293 543 Q HA 0.286 4.626 4.340 -0.000 0.000 0.251 543 Q C -0.447 175.472 176.000 -0.136 0.000 0.930 543 Q CA -0.678 55.070 55.803 -0.092 0.000 0.893 543 Q CB 1.147 29.851 28.738 -0.057 0.000 1.215 543 Q HN 0.297 nan 8.270 nan 0.000 0.425 544 R N 2.003 122.368 120.500 -0.224 0.000 3.050 544 R HA 0.159 4.499 4.340 -0.000 0.000 0.275 544 R C 0.940 177.138 176.300 -0.170 0.000 1.373 544 R CA -0.216 55.648 56.100 -0.394 0.000 1.612 544 R CB 0.144 29.793 30.300 -1.085 0.000 1.218 544 R HN 0.902 nan 8.270 nan 0.000 0.621 545 G N 0.736 109.512 108.800 -0.040 0.000 2.485 545 G HA2 -0.235 3.725 3.960 -0.000 0.000 0.221 545 G HA3 -0.235 3.725 3.960 -0.000 0.000 0.221 545 G C 0.689 175.674 174.900 0.141 0.000 1.115 545 G CA 0.524 45.654 45.100 0.049 0.000 0.751 545 G HN 0.333 nan 8.290 nan 0.000 0.567 546 D N -0.988 119.485 120.400 0.122 0.000 2.339 546 D HA 0.049 4.689 4.640 -0.000 0.000 0.217 546 D C 1.334 177.472 176.300 -0.270 0.000 1.050 546 D CA -0.172 53.796 54.000 -0.053 0.000 0.856 546 D CB -0.007 40.833 40.800 0.066 0.000 0.922 546 D HN 0.260 nan 8.370 nan 0.000 0.518 547 Y N 1.614 121.851 120.300 -0.105 0.000 2.465 547 Y HA -0.175 4.375 4.550 -0.000 0.000 0.289 547 Y C 2.340 178.163 175.900 -0.128 0.000 1.150 547 Y CA 0.389 58.502 58.100 0.021 0.000 1.293 547 Y CB -0.852 37.749 38.460 0.235 0.000 0.977 547 Y HN 0.383 nan 8.280 nan 0.000 0.556 548 H N -0.781 118.251 119.070 -0.062 0.000 2.489 548 H HA -0.041 4.515 4.556 -0.000 0.000 0.293 548 H C 1.610 176.812 175.328 -0.209 0.000 1.066 548 H CA 1.113 57.101 56.048 -0.100 0.000 1.305 548 H CB -0.337 29.367 29.762 -0.097 0.000 1.386 548 H HN 0.286 nan 8.280 nan 0.000 0.551 549 R N -0.379 119.468 120.500 -1.089 0.000 2.237 549 R HA -0.036 4.304 4.340 -0.000 0.000 0.219 549 R C 1.760 177.718 176.300 -0.570 0.000 1.080 549 R CA 0.764 56.248 56.100 -1.028 0.000 0.995 549 R CB -0.353 28.858 30.300 -1.814 0.000 0.875 549 R HN 0.205 nan 8.270 nan 0.000 0.462 550 F N 0.810 120.458 119.950 -0.504 0.000 2.126 550 F HA -0.184 4.343 4.527 -0.000 0.000 0.299 550 F C 1.968 177.891 175.800 0.205 0.000 1.096 550 F CA 1.506 59.505 58.000 -0.002 0.000 1.255 550 F CB 0.049 39.081 39.000 0.052 0.000 0.997 550 F HN -0.046 nan 8.300 nan 0.000 0.479 551 L N -1.054 120.337 121.223 0.280 0.000 2.425 551 L HA 0.044 4.383 4.340 -0.000 0.000 0.215 551 L C 1.261 178.230 176.870 0.164 0.000 1.065 551 L CA 0.797 55.781 54.840 0.240 0.000 0.842 551 L CB -0.408 41.752 42.059 0.168 0.000 1.033 551 L HN 0.098 nan 8.230 nan 0.000 0.474 552 D N -1.847 118.611 120.400 0.096 0.000 2.398 552 D HA -0.036 4.604 4.640 -0.000 0.000 0.210 552 D C 0.834 177.178 176.300 0.072 0.000 1.094 552 D CA -0.195 53.859 54.000 0.090 0.000 0.839 552 D CB 0.087 40.948 40.800 0.103 0.000 0.963 552 D HN -0.007 nan 8.370 nan 0.000 0.506 553 Q N 1.581 121.415 119.800 0.056 0.000 2.314 553 Q HA 0.169 4.508 4.340 -0.000 0.000 0.257 553 Q C -0.554 175.550 176.000 0.173 0.000 0.975 553 Q CA -0.304 55.548 55.803 0.081 0.000 0.933 553 Q CB 0.782 29.550 28.738 0.049 0.000 1.195 553 Q HN 0.290 nan 8.270 nan 0.000 0.426 554 E N 2.625 122.916 120.200 0.152 0.000 2.331 554 E HA 0.311 4.661 4.350 -0.000 0.000 0.272 554 E C -1.108 175.608 176.600 0.193 0.000 1.036 554 E CA -0.549 55.948 56.400 0.162 0.000 0.864 554 E CB 0.863 30.647 29.700 0.140 0.000 1.035 554 E HN 0.468 nan 8.360 nan 0.000 0.408 555 V N 5.508 125.532 119.914 0.184 0.000 2.398 555 V HA 0.187 4.307 4.120 -0.000 0.000 0.286 555 V C -0.166 176.028 176.094 0.167 0.000 1.026 555 V CA -0.660 61.755 62.300 0.192 0.000 0.868 555 V CB 0.824 32.743 31.823 0.161 0.000 0.982 555 V HN 0.596 nan 8.190 nan 0.000 0.443 556 F N 5.974 125.972 119.950 0.081 0.000 2.484 556 F HA 0.532 5.059 4.527 -0.000 0.000 0.360 556 F C -0.113 175.692 175.800 0.009 0.000 1.101 556 F CA 0.166 58.199 58.000 0.054 0.000 1.251 556 F CB 0.816 39.855 39.000 0.064 0.000 1.132 556 F HN 0.249 nan 8.300 nan 0.000 0.570 557 V N 7.320 126.628 119.914 -1.010 0.000 2.623 557 V HA 0.323 4.443 4.120 -0.000 0.000 0.304 557 V C -2.269 173.194 176.094 -1.052 0.000 1.054 557 V CA -1.952 59.886 62.300 -0.770 0.000 0.882 557 V CB 1.832 33.457 31.823 -0.329 0.000 1.002 557 V HN 0.655 nan 8.190 nan 0.000 0.424 558 P HA 0.143 nan 4.420 nan 0.000 0.266 558 P C -0.167 177.067 177.300 -0.111 0.000 1.195 558 P CA 0.110 63.035 63.100 -0.292 0.000 0.768 558 P CB 0.447 32.113 31.700 -0.056 0.000 0.838 559 A N 3.078 125.886 122.820 -0.019 0.000 2.566 559 A HA 0.381 4.701 4.320 -0.000 0.000 0.245 559 A C 1.631 179.248 177.584 0.055 0.000 1.056 559 A CA 0.833 52.882 52.037 0.020 0.000 0.757 559 A CB -1.473 17.557 19.000 0.050 0.000 0.979 559 A HN 0.901 nan 8.150 nan 0.000 0.508 560 G N 1.070 109.896 108.800 0.044 0.000 2.199 560 G HA2 -0.297 3.662 3.960 -0.000 0.000 0.254 560 G HA3 -0.297 3.662 3.960 -0.000 0.000 0.254 560 G C 0.123 175.055 174.900 0.053 0.000 0.982 560 G CA 0.454 45.576 45.100 0.037 0.000 0.632 560 G HN 1.244 nan 8.290 nan 0.000 0.529 561 W N 2.723 123.966 121.300 -0.095 0.000 2.322 561 W HA 0.572 5.232 4.660 -0.000 0.000 0.307 561 W C 0.733 177.178 176.519 -0.123 0.000 1.220 561 W CA 0.483 57.760 57.345 -0.113 0.000 1.210 561 W CB 1.021 30.401 29.460 -0.133 0.000 1.223 561 W HN 0.488 nan 8.180 nan 0.000 0.511 562 T N 3.159 117.491 114.554 -0.369 0.000 2.909 562 T HA 0.892 5.241 4.350 -0.000 0.000 0.299 562 T C -0.382 173.900 174.700 -0.697 0.000 1.073 562 T CA -0.511 61.427 62.100 -0.269 0.000 0.999 562 T CB 1.688 70.442 68.868 -0.189 0.000 1.098 562 T HN 0.782 nan 8.240 nan 0.000 0.477 563 G N 1.180 109.779 108.800 -0.334 0.000 2.600 563 G HA2 0.653 4.613 3.960 -0.000 0.000 0.293 563 G HA3 0.653 4.613 3.960 -0.000 0.000 0.293 563 G C -2.068 172.790 174.900 -0.070 0.000 1.408 563 G CA -1.120 43.769 45.100 -0.352 0.000 0.782 563 G HN 0.796 nan 8.290 nan 0.000 0.482 564 K N 0.254 120.629 120.400 -0.043 0.000 2.422 564 K HA 0.521 4.841 4.320 -0.000 0.000 0.251 564 K C -0.431 176.260 176.600 0.151 0.000 0.933 564 K CA -0.996 55.317 56.287 0.044 0.000 0.798 564 K CB 2.283 34.794 32.500 0.018 0.000 1.238 564 K HN 0.275 nan 8.250 nan 0.000 0.428 565 M N 2.003 121.687 119.600 0.140 0.000 2.247 565 M HA 0.168 4.648 4.480 -0.000 0.000 0.326 565 M C -1.658 174.663 176.300 0.034 0.000 1.134 565 M CA -2.335 53.051 55.300 0.143 0.000 1.136 565 M CB -0.113 32.498 32.600 0.019 0.000 1.454 565 M HN 0.277 nan 8.290 nan 0.000 0.467 566 P HA -0.191 nan 4.420 nan 0.000 0.217 566 P C 0.763 177.993 177.300 -0.117 0.000 1.151 566 P CA 1.486 64.490 63.100 -0.161 0.000 0.849 566 P CB -0.096 31.212 31.700 -0.653 0.000 0.787 567 N N -1.377 117.200 118.700 -0.206 0.000 2.461 567 N HA 0.015 4.754 4.740 -0.000 0.000 0.188 567 N C 1.246 176.685 175.510 -0.118 0.000 1.134 567 N CA 1.119 54.054 53.050 -0.191 0.000 0.878 567 N CB -0.741 37.569 38.487 -0.295 0.000 0.972 567 N HN 0.241 nan 8.380 nan 0.000 0.456 568 G N -0.221 108.539 108.800 -0.067 0.000 2.213 568 G HA2 -0.234 3.726 3.960 -0.000 0.000 0.226 568 G HA3 -0.234 3.726 3.960 -0.000 0.000 0.226 568 G C -0.646 174.230 174.900 -0.040 0.000 0.992 568 G CA 0.021 45.096 45.100 -0.041 0.000 0.632 568 G HN 0.441 nan 8.290 nan 0.000 0.511 569 D N 1.047 121.413 120.400 -0.057 0.000 2.487 569 D HA 0.349 4.989 4.640 -0.000 0.000 0.243 569 D C 0.874 177.176 176.300 0.003 0.000 1.154 569 D CA 0.228 54.205 54.000 -0.038 0.000 0.876 569 D CB 1.509 42.274 40.800 -0.058 0.000 1.161 569 D HN 0.192 nan 8.370 nan 0.000 0.478 570 V N 4.260 124.178 119.914 0.006 0.000 2.555 570 V HA 0.144 4.263 4.120 -0.000 0.000 0.286 570 V C 0.758 176.884 176.094 0.055 0.000 1.044 570 V CA -0.329 61.983 62.300 0.020 0.000 1.026 570 V CB 0.700 32.526 31.823 0.004 0.000 0.981 570 V HN 0.319 nan 8.190 nan 0.000 0.480 571 I N 7.001 127.629 120.570 0.098 0.000 2.330 571 I HA 0.573 4.743 4.170 -0.000 0.000 0.289 571 I C -0.014 176.209 176.117 0.177 0.000 1.001 571 I CA -0.305 61.092 61.300 0.162 0.000 1.193 571 I CB 0.827 39.005 38.000 0.296 0.000 1.345 571 I HN 0.747 nan 8.210 nan 0.000 0.461 572 K N 2.572 123.037 120.400 0.107 0.000 2.642 572 K HA 0.428 4.748 4.320 -0.000 0.000 0.290 572 K C -1.134 175.475 176.600 0.014 0.000 1.006 572 K CA -0.901 55.434 56.287 0.080 0.000 0.869 572 K CB 0.966 33.494 32.500 0.048 0.000 1.499 572 K HN 0.295 nan 8.250 nan 0.000 0.403 573 S N -0.057 115.628 115.700 -0.025 0.000 2.558 573 S HA 0.322 4.792 4.470 -0.000 0.000 0.293 573 S C 1.174 175.771 174.600 -0.005 0.000 1.292 573 S CA 1.113 59.276 58.200 -0.063 0.000 1.063 573 S CB 0.309 63.468 63.200 -0.069 0.000 0.831 573 S HN 1.114 nan 8.310 nan 0.000 0.499 574 G N 0.794 109.602 108.800 0.013 0.000 2.238 574 G HA2 -0.265 3.695 3.960 -0.000 0.000 0.217 574 G HA3 -0.265 3.695 3.960 -0.000 0.000 0.217 574 G C 0.221 175.159 174.900 0.062 0.000 0.996 574 G CA -0.219 44.908 45.100 0.044 0.000 0.632 574 G HN 1.485 nan 8.290 nan 0.000 0.503 575 V N -0.880 119.069 119.914 0.059 0.000 2.963 575 V HA 0.681 4.800 4.120 -0.000 0.000 0.306 575 V C 0.498 176.661 176.094 0.115 0.000 1.077 575 V CA -0.652 61.696 62.300 0.079 0.000 1.124 575 V CB 1.283 33.147 31.823 0.069 0.000 0.987 575 V HN 0.262 nan 8.190 nan 0.000 0.487 576 K N 2.035 122.520 120.400 0.143 0.000 2.168 576 K HA 0.384 4.704 4.320 -0.000 0.000 0.239 576 K C 0.477 177.233 176.600 0.259 0.000 0.999 576 K CA -0.666 55.745 56.287 0.205 0.000 0.900 576 K CB 1.298 33.927 32.500 0.215 0.000 1.111 576 K HN 0.734 nan 8.250 nan 0.000 0.452 577 F N 1.204 121.265 119.950 0.186 0.000 2.063 577 F HA -0.306 4.221 4.527 -0.000 0.000 0.298 577 F C 1.940 177.891 175.800 0.253 0.000 1.109 577 F CA 1.755 59.889 58.000 0.224 0.000 1.212 577 F CB -0.152 39.014 39.000 0.276 0.000 0.973 577 F HN 0.507 nan 8.300 nan 0.000 0.480 578 I N 0.848 121.726 120.570 0.513 0.000 2.454 578 I HA -0.251 3.919 4.170 -0.000 0.000 0.254 578 I C 1.808 178.015 176.117 0.150 0.000 1.156 578 I CA 1.528 63.064 61.300 0.393 0.000 1.433 578 I CB -0.877 37.428 38.000 0.507 0.000 1.082 578 I HN 0.151 nan 8.210 nan 0.000 0.432 579 D N 0.688 121.167 120.400 0.130 0.000 2.178 579 D HA -0.115 4.524 4.640 -0.000 0.000 0.201 579 D C 1.868 178.173 176.300 0.009 0.000 0.980 579 D CA 1.862 55.901 54.000 0.065 0.000 0.842 579 D CB -0.181 40.667 40.800 0.080 0.000 0.948 579 D HN 0.617 nan 8.370 nan 0.000 0.472 580 I N -2.736 117.825 120.570 -0.016 0.000 3.891 580 I HA 0.296 4.465 4.170 -0.000 0.000 0.331 580 I C 0.185 176.241 176.117 -0.101 0.000 1.406 580 I CA -0.176 61.102 61.300 -0.037 0.000 1.139 580 I CB 0.305 38.309 38.000 0.007 0.000 1.056 580 I HN -0.314 nan 8.210 nan 0.000 0.399 581 R N 0.870 121.291 120.500 -0.132 0.000 2.648 581 R HA 0.156 4.495 4.340 -0.000 0.000 0.341 581 R C 1.286 177.479 176.300 -0.178 0.000 1.154 581 R CA 0.390 56.361 56.100 -0.214 0.000 1.228 581 R CB 0.741 30.994 30.300 -0.078 0.000 1.311 581 R HN 0.404 nan 8.270 nan 0.000 0.659 582 S N 0.146 115.721 115.700 -0.209 0.000 2.469 582 S HA -0.169 4.301 4.470 -0.000 0.000 0.238 582 S C 1.504 175.943 174.600 -0.270 0.000 0.998 582 S CA 0.867 58.948 58.200 -0.198 0.000 0.957 582 S CB 0.045 63.148 63.200 -0.160 0.000 0.764 582 S HN 0.318 nan 8.310 nan 0.000 0.514 583 K N -0.412 119.753 120.400 -0.391 0.000 2.283 583 K HA -0.009 4.311 4.320 -0.000 0.000 0.202 583 K C 1.410 177.940 176.600 -0.118 0.000 1.048 583 K CA 0.965 57.027 56.287 -0.374 0.000 0.948 583 K CB -0.313 31.733 32.500 -0.758 0.000 0.742 583 K HN 0.370 nan 8.250 nan 0.000 0.458 584 Y N 1.733 121.967 120.300 -0.111 0.000 2.384 584 Y HA -0.168 4.382 4.550 -0.000 0.000 0.289 584 Y C 1.540 177.107 175.900 -0.554 0.000 1.152 584 Y CA 1.119 59.183 58.100 -0.061 0.000 1.258 584 Y CB -0.003 38.474 38.460 0.027 0.000 0.979 584 Y HN -0.046 nan 8.280 nan 0.000 0.549 585 K N -0.332 119.668 120.400 -0.667 0.000 2.442 585 K HA -0.144 4.175 4.320 -0.000 0.000 0.198 585 K C 1.386 177.762 176.600 -0.374 0.000 1.042 585 K CA 0.980 56.633 56.287 -1.057 0.000 0.958 585 K CB -0.069 32.002 32.500 -0.716 0.000 0.766 585 K HN 0.468 nan 8.250 nan 0.000 0.474 586 Q N 0.488 120.197 119.800 -0.152 0.000 2.360 586 Q HA 0.021 4.361 4.340 -0.000 0.000 0.202 586 Q C -0.102 175.935 176.000 0.062 0.000 0.915 586 Q CA -0.083 55.706 55.803 -0.024 0.000 0.943 586 Q CB 0.389 29.111 28.738 -0.028 0.000 1.064 586 Q HN 0.199 nan 8.270 nan 0.000 0.511 587 D N 1.120 121.596 120.400 0.126 0.000 2.424 587 D HA -0.002 4.638 4.640 -0.000 0.000 0.244 587 D C -1.735 174.667 176.300 0.171 0.000 1.134 587 D CA -1.665 52.445 54.000 0.184 0.000 0.881 587 D CB 1.421 42.413 40.800 0.319 0.000 1.191 587 D HN -0.089 nan 8.370 nan 0.000 0.445 588 P HA -0.126 nan 4.420 nan 0.000 0.217 588 P C 0.489 177.843 177.300 0.089 0.000 1.148 588 P CA 1.193 64.339 63.100 0.077 0.000 0.828 588 P CB 0.253 31.973 31.700 0.033 0.000 0.783 589 E N -2.345 117.916 120.200 0.102 0.000 2.489 589 E HA -0.074 4.275 4.350 -0.000 0.000 0.193 589 E C 1.502 178.146 176.600 0.074 0.000 1.057 589 E CA -0.207 56.236 56.400 0.072 0.000 0.866 589 E CB -0.387 29.349 29.700 0.059 0.000 0.916 589 E HN 0.428 nan 8.360 nan 0.000 0.500 590 W N 2.142 123.413 121.300 -0.049 0.000 2.332 590 W HA -0.270 4.390 4.660 -0.000 0.000 0.321 590 W C 1.618 178.091 176.519 -0.078 0.000 1.219 590 W CA 1.411 58.700 57.345 -0.093 0.000 1.277 590 W CB 0.031 29.465 29.460 -0.043 0.000 1.161 590 W HN 0.086 nan 8.180 nan 0.000 0.476 591 Q N -0.189 119.613 119.800 0.004 0.000 2.096 591 Q HA -0.175 4.165 4.340 -0.000 0.000 0.204 591 Q C 2.051 177.955 176.000 -0.160 0.000 0.982 591 Q CA 2.510 58.259 55.803 -0.090 0.000 0.850 591 Q CB -1.293 27.464 28.738 0.031 0.000 0.901 591 Q HN 0.283 nan 8.270 nan 0.000 0.422 592 T N 1.543 116.032 114.554 -0.109 0.000 2.746 592 T HA -0.123 4.226 4.350 -0.000 0.000 0.267 592 T C 1.727 176.331 174.700 -0.160 0.000 1.039 592 T CA 1.165 63.204 62.100 -0.103 0.000 1.142 592 T CB -0.153 68.681 68.868 -0.056 0.000 0.866 592 T HN 0.199 nan 8.240 nan 0.000 0.444 593 M N 1.041 120.500 119.600 -0.234 0.000 2.067 593 M HA -0.088 4.392 4.480 -0.000 0.000 0.260 593 M C 2.300 178.380 176.300 -0.365 0.000 1.069 593 M CA 1.559 56.690 55.300 -0.283 0.000 1.117 593 M CB -0.694 31.670 32.600 -0.393 0.000 1.334 593 M HN 0.125 nan 8.290 nan 0.000 0.407 594 V N 0.879 120.453 119.914 -0.568 0.000 2.407 594 V HA -0.250 3.869 4.120 -0.000 0.000 0.248 594 V C 2.713 178.659 176.094 -0.245 0.000 1.055 594 V CA 1.761 63.775 62.300 -0.477 0.000 1.049 594 V CB -1.495 29.974 31.823 -0.589 0.000 0.662 594 V HN 0.608 nan 8.190 nan 0.000 0.455 595 A N 0.050 122.751 122.820 -0.198 0.000 1.908 595 A HA -0.158 4.162 4.320 -0.000 0.000 0.218 595 A C 2.432 179.957 177.584 -0.098 0.000 1.181 595 A CA 2.192 54.159 52.037 -0.117 0.000 0.627 595 A CB -0.761 18.184 19.000 -0.092 0.000 0.818 595 A HN 0.580 nan 8.150 nan 0.000 0.445 596 A N -0.391 122.365 122.820 -0.107 0.000 1.898 596 A HA -0.005 4.314 4.320 -0.000 0.000 0.216 596 A C 2.166 179.708 177.584 -0.071 0.000 1.181 596 A CA 1.436 53.426 52.037 -0.079 0.000 0.620 596 A CB -0.558 18.398 19.000 -0.073 0.000 0.819 596 A HN 0.473 nan 8.150 nan 0.000 0.442 597 L N -0.810 120.360 121.223 -0.088 0.000 2.093 597 L HA -0.197 4.143 4.340 -0.000 0.000 0.208 597 L C 2.809 179.647 176.870 -0.055 0.000 1.085 597 L CA 1.025 55.828 54.840 -0.063 0.000 0.755 597 L CB -0.489 41.525 42.059 -0.075 0.000 0.904 597 L HN 0.378 nan 8.230 nan 0.000 0.435 598 Q N -0.113 119.648 119.800 -0.065 0.000 2.170 598 Q HA -0.098 4.242 4.340 -0.000 0.000 0.203 598 Q C 2.065 178.042 176.000 -0.039 0.000 0.976 598 Q CA 1.503 57.278 55.803 -0.047 0.000 0.858 598 Q CB -0.201 28.508 28.738 -0.049 0.000 0.907 598 Q HN 0.497 nan 8.270 nan 0.000 0.433 599 A N -0.425 122.369 122.820 -0.043 0.000 2.302 599 A HA 0.374 4.693 4.320 -0.000 0.000 0.219 599 A C 1.325 178.888 177.584 -0.036 0.000 1.243 599 A CA 0.719 52.733 52.037 -0.037 0.000 0.856 599 A CB -0.294 18.683 19.000 -0.038 0.000 0.893 599 A HN 0.376 nan 8.150 nan 0.000 0.491 600 G N -0.848 107.930 108.800 -0.038 0.000 2.168 600 G HA2 -0.275 3.685 3.960 -0.000 0.000 0.257 600 G HA3 -0.275 3.685 3.960 -0.000 0.000 0.257 600 G C 0.049 174.925 174.900 -0.041 0.000 0.997 600 G CA 0.626 45.702 45.100 -0.039 0.000 0.708 600 G HN 0.670 nan 8.290 nan 0.000 0.520 601 Q N -1.064 118.712 119.800 -0.040 0.000 2.204 601 Q HA 0.649 4.988 4.340 -0.000 0.000 0.254 601 Q C 0.081 176.060 176.000 -0.035 0.000 0.981 601 Q CA -0.994 54.786 55.803 -0.039 0.000 0.897 601 Q CB 2.356 31.070 28.738 -0.040 0.000 1.273 601 Q HN 0.132 nan 8.270 nan 0.000 0.464 602 V N 2.815 122.708 119.914 -0.034 0.000 2.461 602 V HA 0.220 4.340 4.120 -0.000 0.000 0.275 602 V C -2.097 173.972 176.094 -0.041 0.000 1.047 602 V CA -1.510 60.773 62.300 -0.029 0.000 0.955 602 V CB 0.683 32.487 31.823 -0.032 0.000 0.988 602 V HN 0.649 nan 8.190 nan 0.000 0.471 603 P HA 0.311 nan 4.420 nan 0.000 0.272 603 P C -0.291 176.951 177.300 -0.097 0.000 1.223 603 P CA -0.065 63.003 63.100 -0.054 0.000 0.784 603 P CB 0.502 32.199 31.700 -0.005 0.000 0.923 604 T N -1.015 113.488 114.554 -0.085 0.000 2.916 604 T HA 0.668 5.018 4.350 -0.000 0.000 0.292 604 T C -0.797 173.855 174.700 -0.081 0.000 1.055 604 T CA -0.829 61.215 62.100 -0.093 0.000 1.009 604 T CB 1.590 70.417 68.868 -0.069 0.000 1.118 604 T HN 0.380 nan 8.240 nan 0.000 0.497 605 Q N -0.040 119.709 119.800 -0.085 0.000 2.462 605 Q HA 0.472 4.812 4.340 -0.000 0.000 0.285 605 Q C -1.347 174.611 176.000 -0.070 0.000 1.035 605 Q CA -0.940 54.828 55.803 -0.057 0.000 0.799 605 Q CB 3.237 31.951 28.738 -0.040 0.000 1.452 605 Q HN 0.700 nan 8.270 nan 0.000 0.404 606 R N 2.131 122.592 120.500 -0.065 0.000 2.310 606 R HA 0.476 4.815 4.340 -0.000 0.000 0.316 606 R C -1.476 174.723 176.300 -0.168 0.000 1.004 606 R CA -0.164 55.868 56.100 -0.115 0.000 0.900 606 R CB 0.317 30.574 30.300 -0.072 0.000 1.152 606 R HN 0.507 nan 8.270 nan 0.000 0.513 607 L N 3.698 124.780 121.223 -0.235 0.000 2.325 607 L HA 0.438 4.778 4.340 -0.000 0.000 0.278 607 L C -0.528 176.086 176.870 -0.426 0.000 1.023 607 L CA -1.017 53.690 54.840 -0.223 0.000 0.811 607 L CB 1.886 43.890 42.059 -0.092 0.000 1.249 607 L HN 0.645 nan 8.230 nan 0.000 0.431 608 H N 1.779 120.823 119.070 -0.044 0.000 2.539 608 H HA 0.354 4.910 4.556 -0.000 0.000 0.247 608 H C -0.766 174.569 175.328 0.012 0.000 1.363 608 H CA -0.564 55.480 56.048 -0.007 0.000 1.371 608 H CB 0.350 30.116 29.762 0.008 0.000 1.438 608 H HN 0.310 nan 8.280 nan 0.000 0.523 609 R N 1.498 121.951 120.500 -0.078 0.000 2.340 609 R HA 0.047 4.387 4.340 -0.000 0.000 0.300 609 R C 0.566 176.772 176.300 -0.158 0.000 1.069 609 R CA -0.351 55.621 56.100 -0.213 0.000 0.984 609 R CB 0.671 30.672 30.300 -0.498 0.000 1.003 609 R HN 0.496 nan 8.270 nan 0.000 0.459 610 F N 4.523 124.395 119.950 -0.130 0.000 2.091 610 F HA -0.285 4.241 4.527 -0.000 0.000 0.299 610 F C 1.924 177.653 175.800 -0.119 0.000 1.103 610 F CA 1.704 59.644 58.000 -0.101 0.000 1.228 610 F CB -0.066 38.888 39.000 -0.078 0.000 0.984 610 F HN 0.714 nan 8.300 nan 0.000 0.477 611 W N 0.647 121.868 121.300 -0.132 0.000 2.374 611 W HA -0.086 4.574 4.660 -0.000 0.000 0.288 611 W C 1.959 178.227 176.519 -0.419 0.000 1.218 611 W CA 1.134 58.191 57.345 -0.479 0.000 1.245 611 W CB -1.542 27.614 29.460 -0.508 0.000 1.126 611 W HN 0.177 nan 8.180 nan 0.000 0.545 612 A N 1.537 123.790 122.820 -0.945 0.000 1.873 612 A HA -0.209 4.111 4.320 -0.000 0.000 0.215 612 A C 2.202 179.599 177.584 -0.311 0.000 1.186 612 A CA 1.701 53.242 52.037 -0.826 0.000 0.616 612 A CB -0.871 17.555 19.000 -0.956 0.000 0.823 612 A HN 0.268 nan 8.150 nan 0.000 0.442 613 Q N 0.346 119.961 119.800 -0.309 0.000 2.084 613 Q HA -0.112 4.228 4.340 -0.000 0.000 0.202 613 Q C 2.417 178.336 176.000 -0.134 0.000 0.978 613 Q CA 1.871 57.566 55.803 -0.178 0.000 0.844 613 Q CB -0.823 27.733 28.738 -0.303 0.000 0.898 613 Q HN 0.635 nan 8.270 nan 0.000 0.426 614 S N 1.267 116.791 115.700 -0.293 0.000 2.382 614 S HA -0.165 4.304 4.470 -0.000 0.000 0.228 614 S C 1.915 176.577 174.600 0.103 0.000 1.027 614 S CA 1.315 59.451 58.200 -0.107 0.000 0.991 614 S CB -0.141 62.998 63.200 -0.102 0.000 0.823 614 S HN 0.368 nan 8.310 nan 0.000 0.469 615 E N 0.994 121.283 120.200 0.150 0.000 2.058 615 E HA -0.156 4.194 4.350 -0.000 0.000 0.194 615 E C 1.668 178.401 176.600 0.222 0.000 0.997 615 E CA 1.111 57.679 56.400 0.281 0.000 0.801 615 E CB -0.350 29.605 29.700 0.425 0.000 0.746 615 E HN 0.452 nan 8.360 nan 0.000 0.450 616 F N 0.595 120.580 119.950 0.058 0.000 2.102 616 F HA -0.063 4.464 4.527 -0.000 0.000 0.298 616 F C 2.004 177.870 175.800 0.111 0.000 1.105 616 F CA 1.567 59.614 58.000 0.079 0.000 1.239 616 F CB -0.939 38.098 39.000 0.062 0.000 0.991 616 F HN 0.108 nan 8.300 nan 0.000 0.474 617 A N 0.111 122.951 122.820 0.033 0.000 1.851 617 A HA -0.179 4.141 4.320 -0.000 0.000 0.216 617 A C 2.367 180.071 177.584 0.201 0.000 1.195 617 A CA 2.415 54.472 52.037 0.032 0.000 0.622 617 A CB -1.488 17.548 19.000 0.060 0.000 0.831 617 A HN 0.259 nan 8.150 nan 0.000 0.444 618 V N -0.056 119.923 119.914 0.109 0.000 2.332 618 V HA -0.298 3.822 4.120 -0.000 0.000 0.248 618 V C 3.053 179.064 176.094 -0.138 0.000 1.055 618 V CA 2.101 64.339 62.300 -0.103 0.000 1.038 618 V CB -1.301 30.203 31.823 -0.532 0.000 0.651 618 V HN 0.653 nan 8.190 nan 0.000 0.450 619 A N 0.035 122.801 122.820 -0.090 0.000 1.933 619 A HA -0.240 4.080 4.320 -0.000 0.000 0.218 619 A C 2.114 179.650 177.584 -0.079 0.000 1.175 619 A CA 1.992 53.997 52.037 -0.054 0.000 0.628 619 A CB -0.625 18.395 19.000 0.033 0.000 0.814 619 A HN 0.613 nan 8.150 nan 0.000 0.444 620 N N -0.045 118.579 118.700 -0.128 0.000 2.142 620 N HA -0.121 4.619 4.740 -0.000 0.000 0.186 620 N C 1.913 177.442 175.510 0.032 0.000 1.023 620 N CA 1.431 54.436 53.050 -0.075 0.000 0.852 620 N CB -0.567 37.826 38.487 -0.156 0.000 0.998 620 N HN 0.487 nan 8.380 nan 0.000 0.424 621 G N 1.097 109.917 108.800 0.032 0.000 2.418 621 G HA2 -0.166 3.794 3.960 -0.000 0.000 0.217 621 G HA3 -0.166 3.794 3.960 -0.000 0.000 0.217 621 G C 1.783 176.632 174.900 -0.084 0.000 1.158 621 G CA 0.629 45.734 45.100 0.009 0.000 0.771 621 G HN 0.157 nan 8.290 nan 0.000 0.545 622 V N -0.218 119.594 119.914 -0.170 0.000 2.287 622 V HA -0.229 3.891 4.120 -0.000 0.000 0.248 622 V C 2.289 178.237 176.094 -0.243 0.000 1.053 622 V CA 1.925 64.057 62.300 -0.281 0.000 1.027 622 V CB -0.663 30.971 31.823 -0.313 0.000 0.646 622 V HN 0.483 nan 8.190 nan 0.000 0.447 623 Y N 1.054 121.214 120.300 -0.233 0.000 2.181 623 Y HA -0.201 4.349 4.550 -0.000 0.000 0.288 623 Y C 2.400 178.221 175.900 -0.132 0.000 1.146 623 Y CA 1.505 59.483 58.100 -0.203 0.000 1.164 623 Y CB -0.482 37.741 38.460 -0.394 0.000 0.982 623 Y HN 0.167 nan 8.280 nan 0.000 0.515 624 A N 0.202 123.053 122.820 0.052 0.000 1.940 624 A HA -0.199 4.121 4.320 -0.000 0.000 0.219 624 A C 2.241 179.803 177.584 -0.036 0.000 1.176 624 A CA 2.118 54.198 52.037 0.072 0.000 0.631 624 A CB -1.051 18.000 19.000 0.085 0.000 0.814 624 A HN 0.582 nan 8.150 nan 0.000 0.446 625 I N -0.700 119.810 120.570 -0.101 0.000 2.333 625 I HA -0.154 4.016 4.170 -0.000 0.000 0.246 625 I C 2.097 178.062 176.117 -0.253 0.000 1.106 625 I CA 0.859 62.062 61.300 -0.163 0.000 1.411 625 I CB -0.213 37.646 38.000 -0.235 0.000 1.082 625 I HN 0.251 nan 8.210 nan 0.000 0.420 626 L N -0.705 120.281 121.223 -0.395 0.000 2.341 626 L HA -0.002 4.338 4.340 -0.000 0.000 0.214 626 L C 0.167 176.477 176.870 -0.933 0.000 1.115 626 L CA 0.790 55.260 54.840 -0.616 0.000 0.820 626 L CB -0.008 41.615 42.059 -0.726 0.000 0.944 626 L HN 0.127 nan 8.230 nan 0.000 0.452 627 F N 0.072 119.734 119.950 -0.480 0.000 2.584 627 F HA 0.297 4.824 4.527 -0.000 0.000 0.328 627 F C -1.513 174.123 175.800 -0.273 0.000 1.407 627 F CA -1.744 55.986 58.000 -0.451 0.000 1.145 627 F CB 0.501 39.001 39.000 -0.832 0.000 1.440 627 F HN -0.176 nan 8.300 nan 0.000 0.580 628 P HA -0.100 nan 4.420 nan 0.000 0.220 628 P C -0.070 177.243 177.300 0.022 0.000 1.148 628 P CA 1.267 64.352 63.100 -0.025 0.000 0.803 628 P CB 0.542 32.213 31.700 -0.048 0.000 0.782 629 D N 0.000 120.420 120.400 0.033 0.000 6.856 629 D HA 0.000 4.640 4.640 -0.000 0.000 0.175 629 D CA 0.000 54.030 54.000 0.050 0.000 0.868 629 D CB 0.000 40.823 40.800 0.039 0.000 0.688 629 D HN 0.000 nan 8.370 nan 0.000 0.683