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 1fbo_1_A DATA FIRST_RESID 1 DATA SEQUENCE ASSPANKVYQ DRFESMYSKI KDPANGYFSE QGIPYHSIET LMVEAPDYGH DATA SEQUENCE VTTSEAMSYY 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 0.000 177.604 177.584 0.034 0.000 1.274 1 A CA 0.000 52.054 52.037 0.029 0.000 0.836 1 A CB 0.000 19.013 19.000 0.021 0.000 0.831 2 S N 1.608 117.327 115.700 0.032 0.000 2.576 2 S HA 0.476 4.946 4.470 -0.000 0.000 0.276 2 S C 1.062 175.671 174.600 0.014 0.000 1.339 2 S CA 0.308 58.523 58.200 0.025 0.000 1.039 2 S CB 0.540 63.733 63.200 -0.012 0.000 0.902 2 S HN 1.539 nan 8.310 nan 0.000 0.516 3 S N 3.072 118.781 115.700 0.015 0.000 2.573 3 S HA 0.267 4.737 4.470 -0.000 0.000 0.277 3 S C -2.608 171.990 174.600 -0.002 0.000 1.346 3 S CA -1.174 57.030 58.200 0.007 0.000 1.034 3 S CB -0.680 62.525 63.200 0.009 0.000 0.879 3 S HN 0.410 nan 8.310 nan 0.000 0.528 4 P HA 0.402 nan 4.420 nan 0.000 0.266 4 P C -0.912 176.387 177.300 -0.001 0.000 1.195 4 P CA -0.074 63.026 63.100 -0.000 0.000 0.768 4 P CB 0.337 32.034 31.700 -0.005 0.000 0.838 5 A N 2.319 125.148 122.820 0.015 0.000 2.380 5 A HA 0.414 4.733 4.320 -0.000 0.000 0.315 5 A C -0.149 177.434 177.584 -0.002 0.000 1.101 5 A CA -0.727 51.325 52.037 0.025 0.000 0.771 5 A CB 0.789 19.874 19.000 0.141 0.000 1.287 5 A HN 0.547 nan 8.150 nan 0.000 0.436 6 N N 0.867 119.581 118.700 0.022 0.000 2.417 6 N HA -0.059 4.680 4.740 -0.000 0.000 0.272 6 N C 0.875 176.376 175.510 -0.015 0.000 1.304 6 N CA 0.258 53.341 53.050 0.056 0.000 0.906 6 N CB 0.955 39.563 38.487 0.202 0.000 1.135 6 N HN 0.687 nan 8.380 nan 0.000 0.483 7 K N 3.700 124.064 120.400 -0.059 0.000 2.044 7 K HA -0.140 4.180 4.320 -0.000 0.000 0.210 7 K C 1.636 178.119 176.600 -0.194 0.000 1.049 7 K CA 1.535 57.747 56.287 -0.124 0.000 0.927 7 K CB -0.523 31.920 32.500 -0.096 0.000 0.713 7 K HN 0.434 nan 8.250 nan 0.000 0.443 8 V N 0.032 119.811 119.914 -0.225 0.000 2.231 8 V HA -0.288 3.832 4.120 -0.000 0.000 0.248 8 V C 2.059 177.786 176.094 -0.611 0.000 1.054 8 V CA 2.207 64.240 62.300 -0.446 0.000 1.015 8 V CB -0.702 30.761 31.823 -0.601 0.000 0.638 8 V HN 0.305 nan 8.190 nan 0.000 0.444 9 Y N -0.240 119.926 120.300 -0.224 0.000 2.457 9 Y HA -0.103 4.447 4.550 -0.000 0.000 0.292 9 Y C 2.593 178.324 175.900 -0.282 0.000 1.125 9 Y CA 1.307 59.254 58.100 -0.256 0.000 1.254 9 Y CB -0.372 38.022 38.460 -0.111 0.000 1.012 9 Y HN 0.291 nan 8.280 nan 0.000 0.555 10 Q N 0.438 120.087 119.800 -0.252 0.000 2.083 10 Q HA -0.179 4.160 4.340 -0.000 0.000 0.198 10 Q C 1.226 177.011 176.000 -0.358 0.000 0.969 10 Q CA 1.637 57.115 55.803 -0.541 0.000 0.838 10 Q CB 0.038 28.345 28.738 -0.719 0.000 0.900 10 Q HN 0.380 nan 8.270 nan 0.000 0.436 11 D N 0.202 120.424 120.400 -0.296 0.000 2.144 11 D HA -0.129 4.511 4.640 -0.000 0.000 0.200 11 D C 1.894 178.064 176.300 -0.218 0.000 0.978 11 D CA 0.916 54.785 54.000 -0.218 0.000 0.833 11 D CB -0.045 40.630 40.800 -0.209 0.000 0.961 11 D HN 0.270 nan 8.370 nan 0.000 0.470 12 R N -0.378 119.889 120.500 -0.387 0.000 2.115 12 R HA -0.092 4.248 4.340 -0.000 0.000 0.230 12 R C 2.223 178.443 176.300 -0.133 0.000 1.111 12 R CA 0.567 56.359 56.100 -0.514 0.000 0.976 12 R CB -0.336 29.431 30.300 -0.887 0.000 0.870 12 R HN 0.193 nan 8.270 nan 0.000 0.445 13 F N 2.226 122.056 119.950 -0.201 0.000 2.084 13 F HA -0.125 4.402 4.527 -0.000 0.000 0.296 13 F C 1.845 177.667 175.800 0.037 0.000 1.111 13 F CA 1.499 59.453 58.000 -0.077 0.000 1.224 13 F CB -0.098 38.853 39.000 -0.081 0.000 0.991 13 F HN -0.089 nan 8.300 nan 0.000 0.471 14 E N -0.509 119.658 120.200 -0.055 0.000 2.160 14 E HA -0.228 4.122 4.350 -0.000 0.000 0.195 14 E C 2.349 178.939 176.600 -0.017 0.000 0.991 14 E CA 1.284 57.657 56.400 -0.046 0.000 0.810 14 E CB -0.370 29.353 29.700 0.038 0.000 0.742 14 E HN 0.409 nan 8.360 nan 0.000 0.466 15 S N 0.204 115.918 115.700 0.025 0.000 2.355 15 S HA -0.131 4.339 4.470 -0.000 0.000 0.222 15 S C 1.978 176.639 174.600 0.102 0.000 1.031 15 S CA 0.854 59.129 58.200 0.124 0.000 0.993 15 S CB 0.026 63.411 63.200 0.307 0.000 0.859 15 S HN 0.109 nan 8.310 nan 0.000 0.453 16 M N 0.133 119.785 119.600 0.086 0.000 2.117 16 M HA -0.064 4.416 4.480 -0.000 0.000 0.262 16 M C 2.019 178.270 176.300 -0.081 0.000 1.065 16 M CA 1.460 56.792 55.300 0.053 0.000 1.114 16 M CB -1.463 31.184 32.600 0.079 0.000 1.361 16 M HN 0.572 nan 8.290 nan 0.000 0.408 17 Y N 0.916 120.994 120.300 -0.370 0.000 2.165 17 Y HA -0.228 4.322 4.550 -0.000 0.000 0.286 17 Y C 2.530 178.339 175.900 -0.152 0.000 1.155 17 Y CA 2.075 59.963 58.100 -0.353 0.000 1.164 17 Y CB -0.272 37.862 38.460 -0.543 0.000 0.978 17 Y HN 0.192 nan 8.280 nan 0.000 0.513 18 S N -0.077 115.612 115.700 -0.019 0.000 2.383 18 S HA -0.154 4.316 4.470 -0.000 0.000 0.227 18 S C 1.836 176.417 174.600 -0.032 0.000 1.026 18 S CA 1.417 59.605 58.200 -0.021 0.000 0.981 18 S CB -0.185 63.047 63.200 0.055 0.000 0.818 18 S HN 0.446 nan 8.310 nan 0.000 0.472 19 K N 0.731 121.131 120.400 -0.000 0.000 2.103 19 K HA 0.107 4.427 4.320 -0.000 0.000 0.204 19 K C 1.864 178.524 176.600 0.100 0.000 1.052 19 K CA 0.936 57.259 56.287 0.059 0.000 0.945 19 K CB -0.210 32.342 32.500 0.086 0.000 0.722 19 K HN 0.334 nan 8.250 nan 0.000 0.443 20 I N 1.087 121.623 120.570 -0.057 0.000 2.353 20 I HA -0.205 3.965 4.170 -0.000 0.000 0.248 20 I C 1.639 177.835 176.117 0.133 0.000 1.119 20 I CA 0.996 62.210 61.300 -0.145 0.000 1.417 20 I CB 0.046 37.849 38.000 -0.329 0.000 1.078 20 I HN -0.005 nan 8.210 nan 0.000 0.421 21 K N 0.150 120.497 120.400 -0.089 0.000 2.404 21 K HA 0.065 4.384 4.320 -0.000 0.000 0.194 21 K C 0.146 176.718 176.600 -0.048 0.000 1.023 21 K CA 0.137 56.340 56.287 -0.139 0.000 1.094 21 K CB -0.470 31.763 32.500 -0.446 0.000 0.841 21 K HN 0.124 nan 8.250 nan 0.000 0.523 22 D N 2.436 122.855 120.400 0.031 0.000 2.363 22 D HA 0.028 4.668 4.640 -0.000 0.000 0.263 22 D C -1.717 174.621 176.300 0.062 0.000 1.258 22 D CA -2.013 52.010 54.000 0.038 0.000 0.907 22 D CB 1.359 42.188 40.800 0.048 0.000 1.107 22 D HN -0.127 nan 8.370 nan 0.000 0.495 23 P HA -0.199 nan 4.420 nan 0.000 0.216 23 P C 0.939 178.255 177.300 0.028 0.000 1.154 23 P CA 1.864 64.978 63.100 0.025 0.000 0.865 23 P CB 0.153 31.854 31.700 0.002 0.000 0.789 24 A N -0.902 121.927 122.820 0.015 0.000 2.070 24 A HA -0.184 4.136 4.320 -0.000 0.000 0.220 24 A C 2.002 179.574 177.584 -0.021 0.000 1.159 24 A CA 1.580 53.617 52.037 -0.001 0.000 0.656 24 A CB -1.104 17.893 19.000 -0.004 0.000 0.800 24 A HN 0.151 nan 8.150 nan 0.000 0.453 25 N N -0.609 118.085 118.700 -0.010 0.000 2.446 25 N HA 0.062 4.802 4.740 -0.000 0.000 0.179 25 N C 1.204 176.610 175.510 -0.174 0.000 1.054 25 N CA 1.097 54.092 53.050 -0.091 0.000 0.905 25 N CB -0.119 38.358 38.487 -0.017 0.000 0.973 25 N HN 0.617 nan 8.380 nan 0.000 0.448 26 G N 0.383 109.160 108.800 -0.039 0.000 2.221 26 G HA2 -0.313 3.647 3.960 -0.000 0.000 0.265 26 G HA3 -0.313 3.647 3.960 -0.000 0.000 0.265 26 G C 0.367 175.253 174.900 -0.023 0.000 1.041 26 G CA 0.254 45.347 45.100 -0.011 0.000 0.807 26 G HN 0.371 nan 8.290 nan 0.000 0.502 27 Y N -1.269 119.057 120.300 0.043 0.000 2.457 27 Y HA 0.402 4.952 4.550 -0.000 0.000 0.292 27 Y C 1.386 176.939 175.900 -0.578 0.000 1.125 27 Y CA 0.707 58.724 58.100 -0.138 0.000 1.254 27 Y CB 0.154 38.549 38.460 -0.108 0.000 1.012 27 Y HN 0.333 nan 8.280 nan 0.000 0.555 28 F N -1.301 118.511 119.950 -0.230 0.000 2.556 28 F HA 0.417 4.944 4.527 -0.000 0.000 0.327 28 F C 0.573 175.976 175.800 -0.662 0.000 1.059 28 F CA -1.658 55.998 58.000 -0.573 0.000 0.953 28 F CB 0.987 39.748 39.000 -0.399 0.000 1.227 28 F HN -0.359 nan 8.300 nan 0.000 0.478 29 S N -0.259 115.027 115.700 -0.691 0.000 2.681 29 S HA 0.187 4.657 4.470 -0.000 0.000 0.270 29 S C 0.949 175.454 174.600 -0.159 0.000 1.209 29 S CA -0.202 57.753 58.200 -0.408 0.000 0.988 29 S CB 0.816 63.771 63.200 -0.409 0.000 1.006 29 S HN 0.814 nan 8.310 nan 0.000 0.558 30 E N -0.167 119.989 120.200 -0.074 0.000 2.333 30 E HA -0.221 4.129 4.350 -0.000 0.000 0.198 30 E C 1.411 177.973 176.600 -0.064 0.000 1.007 30 E CA 1.050 57.422 56.400 -0.047 0.000 0.845 30 E CB -0.431 29.259 29.700 -0.016 0.000 0.766 30 E HN 0.770 nan 8.360 nan 0.000 0.507 31 Q N 0.019 119.749 119.800 -0.116 0.000 2.360 31 Q HA 0.130 4.469 4.340 -0.000 0.000 0.202 31 Q C 0.721 176.674 176.000 -0.079 0.000 0.915 31 Q CA 0.317 56.052 55.803 -0.114 0.000 0.943 31 Q CB 0.743 29.311 28.738 -0.282 0.000 1.064 31 Q HN 0.560 nan 8.270 nan 0.000 0.511 32 G N 1.273 110.015 108.800 -0.097 0.000 2.143 32 G HA2 -0.262 3.698 3.960 -0.000 0.000 0.249 32 G HA3 -0.262 3.698 3.960 -0.000 0.000 0.249 32 G C 0.078 174.970 174.900 -0.014 0.000 0.981 32 G CA -0.181 44.881 45.100 -0.064 0.000 0.665 32 G HN 0.319 nan 8.290 nan 0.000 0.528 33 I N 2.640 123.112 120.570 -0.164 0.000 2.365 33 I HA 0.323 4.492 4.170 -0.000 0.000 0.291 33 I C -1.649 174.153 176.117 -0.526 0.000 1.004 33 I CA -2.414 58.726 61.300 -0.267 0.000 1.311 33 I CB 1.594 39.386 38.000 -0.347 0.000 1.401 33 I HN -0.078 nan 8.210 nan 0.000 0.491 34 P HA 0.147 nan 4.420 nan 0.000 0.279 34 P C -1.303 175.486 177.300 -0.852 0.000 1.239 34 P CA -0.125 62.163 63.100 -1.353 0.000 0.789 34 P CB 0.634 31.074 31.700 -2.099 0.000 0.933 35 Y N 0.543 120.476 120.300 -0.611 0.000 2.334 35 Y HA 0.109 4.659 4.550 -0.000 0.000 0.325 35 Y C 2.404 178.219 175.900 -0.142 0.000 1.308 35 Y CA 0.071 57.969 58.100 -0.336 0.000 1.389 35 Y CB -0.210 38.008 38.460 -0.404 0.000 1.328 35 Y HN 0.518 nan 8.280 nan 0.000 0.532 36 H N 0.008 119.157 119.070 0.131 0.000 2.357 36 H HA 0.037 4.592 4.556 -0.000 0.000 0.301 36 H C -0.167 175.301 175.328 0.234 0.000 1.082 36 H CA 1.164 57.329 56.048 0.194 0.000 1.342 36 H CB 0.253 30.111 29.762 0.159 0.000 1.389 36 H HN 0.458 nan 8.280 nan 0.000 0.511 37 S N -2.080 113.723 115.700 0.171 0.000 2.547 37 S HA 0.236 4.706 4.470 -0.000 0.000 0.270 37 S C 0.736 175.402 174.600 0.111 0.000 1.150 37 S CA -0.481 57.793 58.200 0.123 0.000 0.850 37 S CB 0.488 63.752 63.200 0.108 0.000 1.118 37 S HN 0.170 nan 8.310 nan 0.000 0.461 38 I N 0.751 121.349 120.570 0.046 0.000 2.127 38 I HA -0.126 4.044 4.170 -0.000 0.000 0.241 38 I C 0.653 176.782 176.117 0.020 0.000 1.075 38 I CA 1.281 62.556 61.300 -0.043 0.000 1.334 38 I CB -0.367 37.476 38.000 -0.261 0.000 1.040 38 I HN 0.671 nan 8.210 nan 0.000 0.405 39 E N 0.929 121.129 120.200 -0.000 0.000 2.414 39 E HA -0.037 4.312 4.350 -0.000 0.000 0.263 39 E C 1.225 177.718 176.600 -0.179 0.000 1.000 39 E CA 0.489 56.859 56.400 -0.050 0.000 0.914 39 E CB 0.471 30.187 29.700 0.026 0.000 0.948 39 E HN 0.308 nan 8.360 nan 0.000 0.444 40 T N 0.484 114.837 114.554 -0.335 0.000 2.937 40 T HA -0.048 4.302 4.350 -0.000 0.000 0.260 40 T C 0.963 175.513 174.700 -0.250 0.000 1.051 40 T CA -0.196 61.531 62.100 -0.622 0.000 1.141 40 T CB 0.015 68.436 68.868 -0.744 0.000 0.879 40 T HN 0.239 nan 8.240 nan 0.000 0.459 41 L N 2.513 123.771 121.223 0.059 0.000 2.505 41 L HA 0.506 4.846 4.340 -0.000 0.000 0.279 41 L C -0.456 176.566 176.870 0.253 0.000 1.211 41 L CA 0.036 55.041 54.840 0.275 0.000 1.059 41 L CB -0.393 41.784 42.059 0.196 0.000 1.340 41 L HN 0.398 nan 8.230 nan 0.000 0.447 42 M N 5.067 124.816 119.600 0.248 0.000 2.224 42 M HA 0.587 5.067 4.480 -0.000 0.000 0.281 42 M C -1.924 174.450 176.300 0.123 0.000 1.025 42 M CA -0.332 55.096 55.300 0.214 0.000 0.954 42 M CB 1.822 34.504 32.600 0.137 0.000 1.639 42 M HN -0.028 nan 8.290 nan 0.000 0.461 43 V N 6.333 126.280 119.914 0.055 0.000 2.488 43 V HA 0.549 4.669 4.120 -0.000 0.000 0.293 43 V C -0.236 175.781 176.094 -0.129 0.000 1.027 43 V CA -0.074 62.062 62.300 -0.273 0.000 0.862 43 V CB 1.246 32.440 31.823 -1.048 0.000 1.008 43 V HN 0.996 nan 8.190 nan 0.000 0.428 44 E N 3.887 124.012 120.200 -0.124 0.000 2.527 44 E HA 0.348 4.698 4.350 -0.000 0.000 0.211 44 E C 0.888 177.472 176.600 -0.026 0.000 1.031 44 E CA 0.637 57.024 56.400 -0.022 0.000 1.654 44 E CB 0.761 30.512 29.700 0.085 0.000 2.873 44 E HN 0.563 nan 8.360 nan 0.000 1.109 45 A N 1.202 124.015 122.820 -0.012 0.000 1.808 45 A HA 0.423 4.743 4.320 -0.000 0.000 0.190 45 A C -2.088 175.589 177.584 0.155 0.000 1.822 45 A CA 0.208 52.329 52.037 0.140 0.000 1.090 45 A CB -0.396 18.700 19.000 0.159 0.000 1.004 45 A HN 0.210 nan 8.150 nan 0.000 0.602 46 P HA 0.336 nan 4.420 nan 0.000 0.280 46 P C -1.376 175.875 177.300 -0.082 0.000 1.272 46 P CA 0.209 63.284 63.100 -0.041 0.000 0.819 46 P CB 1.014 32.626 31.700 -0.147 0.000 1.122 47 D N -1.604 118.798 120.400 0.002 0.000 2.501 47 D HA 0.145 4.785 4.640 -0.000 0.000 0.226 47 D C -0.653 175.815 176.300 0.280 0.000 1.198 47 D CA -0.359 53.685 54.000 0.074 0.000 0.830 47 D CB -0.572 40.327 40.800 0.165 0.000 1.014 47 D HN 0.238 nan 8.370 nan 0.000 0.496 48 Y N -0.536 119.745 120.300 -0.032 0.000 2.436 48 Y HA 0.473 5.023 4.550 -0.000 0.000 0.327 48 Y C 1.166 176.965 175.900 -0.169 0.000 1.138 48 Y CA -0.997 56.971 58.100 -0.221 0.000 1.042 48 Y CB 1.723 39.806 38.460 -0.628 0.000 1.302 48 Y HN -0.122 nan 8.280 nan 0.000 0.439 49 G N 2.449 110.794 108.800 -0.757 0.000 2.469 49 G HA2 -0.230 3.730 3.960 -0.000 0.000 0.219 49 G HA3 -0.230 3.730 3.960 -0.000 0.000 0.219 49 G C 0.706 175.394 174.900 -0.353 0.000 1.150 49 G CA 0.974 45.801 45.100 -0.455 0.000 0.763 49 G HN 0.843 nan 8.290 nan 0.000 0.561 50 H N -0.890 117.554 119.070 -1.043 0.000 2.610 50 H HA 0.388 4.943 4.556 -0.000 0.000 0.302 50 H C -0.293 174.970 175.328 -0.109 0.000 1.063 50 H CA -0.881 54.762 56.048 -0.675 0.000 1.159 50 H CB 0.488 29.667 29.762 -0.972 0.000 1.427 50 H HN 0.069 nan 8.280 nan 0.000 0.553 51 V N 0.839 120.792 119.914 0.065 0.000 2.532 51 V HA 0.125 4.244 4.120 -0.000 0.000 0.295 51 V C 0.581 176.735 176.094 0.100 0.000 1.041 51 V CA -0.299 62.074 62.300 0.121 0.000 0.926 51 V CB 2.085 33.978 31.823 0.116 0.000 0.992 51 V HN 0.241 nan 8.190 nan 0.000 0.457 52 T N 2.621 117.207 114.554 0.054 0.000 2.938 52 T HA 0.767 5.117 4.350 -0.000 0.000 0.285 52 T C -0.306 174.394 174.700 0.000 0.000 1.028 52 T CA -0.066 62.061 62.100 0.045 0.000 1.005 52 T CB 1.671 70.521 68.868 -0.030 0.000 1.157 52 T HN 0.985 nan 8.240 nan 0.000 0.550 53 T N -1.359 113.236 114.554 0.068 0.000 2.896 53 T HA 0.425 4.775 4.350 -0.000 0.000 0.297 53 T C 1.273 176.042 174.700 0.116 0.000 1.108 53 T CA -0.093 62.055 62.100 0.080 0.000 1.004 53 T CB 1.248 70.258 68.868 0.236 0.000 1.159 53 T HN 0.518 nan 8.240 nan 0.000 0.499 54 S N -0.140 115.635 115.700 0.124 0.000 2.442 54 S HA -0.160 4.310 4.470 -0.000 0.000 0.236 54 S C 1.614 176.279 174.600 0.108 0.000 1.007 54 S CA 1.138 59.396 58.200 0.097 0.000 0.965 54 S CB -0.685 62.571 63.200 0.093 0.000 0.773 54 S HN 0.880 nan 8.310 nan 0.000 0.504 55 E N 1.991 122.287 120.200 0.161 0.000 2.077 55 E HA -0.125 4.225 4.350 -0.000 0.000 0.193 55 E C 2.093 178.898 176.600 0.342 0.000 0.989 55 E CA 1.019 57.521 56.400 0.170 0.000 0.800 55 E CB -0.489 29.318 29.700 0.179 0.000 0.746 55 E HN 0.640 nan 8.360 nan 0.000 0.452 56 A N 1.040 124.071 122.820 0.351 0.000 1.898 56 A HA -0.143 4.176 4.320 -0.000 0.000 0.216 56 A C 2.185 180.010 177.584 0.401 0.000 1.181 56 A CA 1.460 53.763 52.037 0.444 0.000 0.620 56 A CB -0.359 18.781 19.000 0.234 0.000 0.819 56 A HN 0.274 nan 8.150 nan 0.000 0.442 57 M N 0.966 120.698 119.600 0.220 0.000 2.108 57 M HA -0.141 4.338 4.480 -0.000 0.000 0.261 57 M C 2.495 178.914 176.300 0.199 0.000 1.066 57 M CA 2.097 57.515 55.300 0.196 0.000 1.107 57 M CB -1.739 30.891 32.600 0.050 0.000 1.356 57 M HN 0.672 nan 8.290 nan 0.000 0.406 58 S N -0.582 115.190 115.700 0.120 0.000 2.399 58 S HA -0.172 4.298 4.470 -0.000 0.000 0.231 58 S C 1.982 176.682 174.600 0.166 0.000 1.022 58 S CA 1.012 59.226 58.200 0.023 0.000 0.983 58 S CB -0.927 62.204 63.200 -0.114 0.000 0.803 58 S HN 0.431 nan 8.310 nan 0.000 0.480 59 Y N 0.110 120.635 120.300 0.374 0.000 2.373 59 Y HA 0.081 4.631 4.550 -0.000 0.000 0.293 59 Y C 2.388 178.671 175.900 0.639 0.000 1.129 59 Y CA 0.756 59.169 58.100 0.522 0.000 1.226 59 Y CB -0.506 38.242 38.460 0.480 0.000 1.000 59 Y HN 0.403 nan 8.280 nan 0.000 0.549 60 Y N -0.078 120.621 120.300 0.665 0.000 2.314 60 Y HA -0.197 4.353 4.550 -0.000 0.000 0.293 60 Y C 1.938 178.131 175.900 0.488 0.000 1.129 60 Y CA 1.139 59.619 58.100 0.632 0.000 1.201 60 Y CB -0.470 38.254 38.460 0.441 0.000 0.999 60 Y HN 0.100 nan 8.280 nan 0.000 0.541 61 M N -2.173 117.606 119.600 0.297 0.000 2.156 61 M HA -0.204 4.276 4.480 -0.000 0.000 0.264 61 M C 1.945 178.624 176.300 0.631 0.000 1.067 61 M CA 1.511 56.957 55.300 0.244 0.000 1.131 61 M CB -0.725 31.916 32.600 0.069 0.000 1.368 61 M HN 0.321 nan 8.290 nan 0.000 0.416 62 W N 1.338 122.861 121.300 0.371 0.000 2.358 62 W HA -0.150 4.510 4.660 -0.000 0.000 0.303 62 W C 2.121 178.909 176.519 0.449 0.000 1.208 62 W CA 1.177 58.746 57.345 0.374 0.000 1.274 62 W CB -0.868 28.735 29.460 0.237 0.000 1.138 62 W HN 0.136 nan 8.180 nan 0.000 0.515 63 L N 1.367 123.003 121.223 0.688 0.000 1.970 63 L HA -0.217 4.123 4.340 -0.000 0.000 0.212 63 L C 2.364 179.652 176.870 0.697 0.000 1.071 63 L CA 2.303 57.525 54.840 0.636 0.000 0.751 63 L CB -1.161 41.264 42.059 0.609 0.000 0.889 63 L HN -0.178 nan 8.230 nan 0.000 0.432 64 E N -0.051 120.546 120.200 0.662 0.000 2.153 64 E HA -0.203 4.147 4.350 -0.000 0.000 0.194 64 E C 2.164 179.082 176.600 0.530 0.000 0.988 64 E CA 1.260 58.030 56.400 0.616 0.000 0.811 64 E CB -0.483 29.499 29.700 0.470 0.000 0.746 64 E HN 0.663 nan 8.360 nan 0.000 0.466 65 A N 1.003 124.181 122.820 0.597 0.000 1.898 65 A HA -0.169 4.151 4.320 -0.000 0.000 0.216 65 A C 2.205 179.997 177.584 0.346 0.000 1.181 65 A CA 1.782 54.073 52.037 0.423 0.000 0.620 65 A CB -0.411 18.854 19.000 0.442 0.000 0.819 65 A HN 0.212 nan 8.150 nan 0.000 0.442 66 M N -0.890 118.884 119.600 0.291 0.000 2.159 66 M HA -0.136 4.343 4.480 -0.000 0.000 0.263 66 M C 1.885 177.889 176.300 -0.493 0.000 1.063 66 M CA 2.316 57.407 55.300 -0.347 0.000 1.110 66 M CB -0.668 31.695 32.600 -0.394 0.000 1.374 66 M HN 0.649 nan 8.290 nan 0.000 0.411 67 H N -0.690 118.329 119.070 -0.085 0.000 2.353 67 H HA 0.054 4.610 4.556 -0.000 0.000 0.300 67 H C 1.894 177.006 175.328 -0.360 0.000 1.090 67 H CA 2.191 58.168 56.048 -0.118 0.000 1.327 67 H CB -0.788 28.751 29.762 -0.371 0.000 1.383 67 H HN 0.428 nan 8.280 nan 0.000 0.508 68 G N 0.100 108.502 108.800 -0.664 0.000 2.422 68 G HA2 -0.345 3.615 3.960 -0.000 0.000 0.218 68 G HA3 -0.345 3.615 3.960 -0.000 0.000 0.218 68 G C 1.875 176.144 174.900 -1.052 0.000 1.146 68 G CA 0.864 45.091 45.100 -1.455 0.000 0.769 68 G HN 0.417 nan 8.290 nan 0.000 0.547 69 R N -0.145 119.912 120.500 -0.739 0.000 2.159 69 R HA 0.003 4.342 4.340 -0.000 0.000 0.237 69 R C 1.641 177.483 176.300 -0.764 0.000 1.131 69 R CA 1.258 56.876 56.100 -0.803 0.000 0.982 69 R CB -0.551 28.737 30.300 -1.688 0.000 0.868 69 R HN 0.379 nan 8.270 nan 0.000 0.453 70 F N -1.133 118.534 119.950 -0.472 0.000 2.717 70 F HA 0.259 4.785 4.527 -0.000 0.000 0.295 70 F C 2.067 177.702 175.800 -0.274 0.000 1.117 70 F CA 0.638 58.440 58.000 -0.330 0.000 1.361 70 F CB 0.218 39.059 39.000 -0.266 0.000 1.112 70 F HN 0.178 nan 8.300 nan 0.000 0.594 71 S N -1.622 113.924 115.700 -0.256 0.000 2.520 71 S HA 0.416 4.886 4.470 -0.000 0.000 0.219 71 S C 1.835 176.320 174.600 -0.192 0.000 1.028 71 S CA 0.501 58.550 58.200 -0.252 0.000 0.921 71 S CB 0.345 63.249 63.200 -0.492 0.000 0.844 71 S HN 0.444 nan 8.310 nan 0.000 0.495 72 G N 1.327 109.996 108.800 -0.219 0.000 2.184 72 G HA2 -0.247 3.712 3.960 -0.000 0.000 0.264 72 G HA3 -0.247 3.712 3.960 -0.000 0.000 0.264 72 G C -0.250 174.663 174.900 0.022 0.000 0.975 72 G CA 0.327 45.420 45.100 -0.011 0.000 0.642 72 G HN 0.672 nan 8.290 nan 0.000 0.536 73 D N -0.364 119.917 120.400 -0.200 0.000 2.373 73 D HA 0.586 5.226 4.640 -0.000 0.000 0.227 73 D C 0.437 176.642 176.300 -0.160 0.000 1.091 73 D CA -0.888 53.072 54.000 -0.066 0.000 0.840 73 D CB 0.029 40.811 40.800 -0.030 0.000 1.060 73 D HN 0.022 nan 8.370 nan 0.000 0.502 74 F N 1.292 121.304 119.950 0.103 0.000 2.639 74 F HA 0.063 4.590 4.527 -0.000 0.000 0.302 74 F C 2.378 178.333 175.800 0.259 0.000 1.097 74 F CA -0.046 58.069 58.000 0.191 0.000 1.294 74 F CB 0.194 39.292 39.000 0.163 0.000 1.027 74 F HN 0.358 nan 8.300 nan 0.000 0.550 75 T N -3.088 111.661 114.554 0.325 0.000 2.867 75 T HA -0.095 4.254 4.350 -0.000 0.000 0.268 75 T C 2.423 177.284 174.700 0.268 0.000 1.057 75 T CA 1.335 63.594 62.100 0.266 0.000 1.136 75 T CB -0.788 68.198 68.868 0.197 0.000 0.874 75 T HN 0.310 nan 8.240 nan 0.000 0.466 76 G N 0.349 109.331 108.800 0.303 0.000 2.418 76 G HA2 -0.098 3.861 3.960 -0.000 0.000 0.217 76 G HA3 -0.098 3.861 3.960 -0.000 0.000 0.217 76 G C 1.241 176.293 174.900 0.254 0.000 1.158 76 G CA 0.622 45.896 45.100 0.290 0.000 0.771 76 G HN 0.484 nan 8.290 nan 0.000 0.545 77 F N 2.021 122.108 119.950 0.228 0.000 2.102 77 F HA -0.050 4.477 4.527 -0.000 0.000 0.298 77 F C 2.240 178.200 175.800 0.266 0.000 1.105 77 F CA 1.821 59.970 58.000 0.248 0.000 1.239 77 F CB -0.126 39.113 39.000 0.399 0.000 0.991 77 F HN 0.075 nan 8.300 nan 0.000 0.474 78 D N 0.291 120.858 120.400 0.278 0.000 2.144 78 D HA -0.196 4.444 4.640 -0.000 0.000 0.199 78 D C 2.127 178.488 176.300 0.101 0.000 0.984 78 D CA 1.272 55.375 54.000 0.171 0.000 0.834 78 D CB -0.285 40.645 40.800 0.217 0.000 0.955 78 D HN 0.213 nan 8.370 nan 0.000 0.465 79 K N 1.103 121.562 120.400 0.098 0.000 2.097 79 K HA -0.110 4.209 4.320 -0.000 0.000 0.206 79 K C 2.032 178.654 176.600 0.037 0.000 1.049 79 K CA 1.546 57.887 56.287 0.089 0.000 0.933 79 K CB -0.322 32.249 32.500 0.118 0.000 0.717 79 K HN 0.079 nan 8.250 nan 0.000 0.442 80 S N -1.023 114.582 115.700 -0.158 0.000 2.382 80 S HA -0.170 4.299 4.470 -0.000 0.000 0.228 80 S C 2.083 176.554 174.600 -0.215 0.000 1.027 80 S CA 1.014 59.002 58.200 -0.355 0.000 0.991 80 S CB -0.930 61.730 63.200 -0.899 0.000 0.823 80 S HN 0.520 nan 8.310 nan 0.000 0.469 81 W N 1.831 122.989 121.300 -0.236 0.000 2.436 81 W HA 0.129 4.789 4.660 -0.000 0.000 0.284 81 W C 2.915 179.409 176.519 -0.043 0.000 1.225 81 W CA 0.912 58.169 57.345 -0.146 0.000 1.271 81 W CB -0.274 29.069 29.460 -0.196 0.000 1.114 81 W HN 0.282 nan 8.180 nan 0.000 0.559 82 S N -0.080 115.735 115.700 0.192 0.000 2.355 82 S HA -0.182 4.288 4.470 -0.000 0.000 0.222 82 S C 1.840 176.492 174.600 0.087 0.000 1.031 82 S CA 1.492 59.770 58.200 0.130 0.000 0.993 82 S CB -0.786 62.471 63.200 0.095 0.000 0.859 82 S HN 0.009 nan 8.310 nan 0.000 0.453 83 V N 1.857 121.844 119.914 0.123 0.000 2.343 83 V HA -0.200 3.920 4.120 -0.000 0.000 0.247 83 V C 2.501 178.690 176.094 0.158 0.000 1.051 83 V CA 2.107 64.522 62.300 0.191 0.000 1.036 83 V CB -1.362 30.637 31.823 0.293 0.000 0.654 83 V HN 0.512 nan 8.190 nan 0.000 0.451 84 T N -0.411 114.193 114.554 0.084 0.000 2.595 84 T HA -0.283 4.066 4.350 -0.000 0.000 0.264 84 T C 1.892 176.614 174.700 0.036 0.000 1.058 84 T CA 1.974 64.085 62.100 0.018 0.000 1.166 84 T CB -0.310 68.449 68.868 -0.181 0.000 0.863 84 T HN 0.638 nan 8.240 nan 0.000 0.415 85 E N 0.503 120.754 120.200 0.086 0.000 2.160 85 E HA -0.223 4.127 4.350 -0.000 0.000 0.195 85 E C 2.287 178.875 176.600 -0.019 0.000 0.991 85 E CA 1.093 57.538 56.400 0.076 0.000 0.810 85 E CB -0.057 29.763 29.700 0.200 0.000 0.742 85 E HN 0.535 nan 8.360 nan 0.000 0.466 86 Q N -1.256 118.476 119.800 -0.114 0.000 2.137 86 Q HA -0.127 4.213 4.340 -0.000 0.000 0.198 86 Q C 0.916 176.647 176.000 -0.448 0.000 0.960 86 Q CA 1.172 56.760 55.803 -0.358 0.000 0.847 86 Q CB 0.209 28.579 28.738 -0.613 0.000 0.915 86 Q HN 0.390 nan 8.270 nan 0.000 0.448 87 Y N -1.870 118.425 120.300 -0.008 0.000 2.444 87 Y HA 0.156 4.706 4.550 -0.000 0.000 0.252 87 Y C 1.089 176.953 175.900 -0.061 0.000 1.091 87 Y CA 0.003 58.060 58.100 -0.072 0.000 1.276 87 Y CB 0.779 39.180 38.460 -0.098 0.000 1.170 87 Y HN 0.033 nan 8.280 nan 0.000 0.517 88 L N -0.744 120.581 121.223 0.170 0.000 2.672 88 L HA 0.296 4.636 4.340 -0.000 0.000 0.236 88 L C -0.058 176.942 176.870 0.216 0.000 1.092 88 L CA 0.455 55.429 54.840 0.224 0.000 0.887 88 L CB 0.568 42.703 42.059 0.126 0.000 1.168 88 L HN -0.057 nan 8.230 nan 0.000 0.502 89 I N 1.434 122.052 120.570 0.079 0.000 2.306 89 I HA 0.249 4.419 4.170 -0.000 0.000 0.288 89 I C -2.052 174.030 176.117 -0.059 0.000 1.036 89 I CA -1.936 59.325 61.300 -0.065 0.000 1.221 89 I CB 1.112 38.953 38.000 -0.266 0.000 1.385 89 I HN -0.158 nan 8.210 nan 0.000 0.472 90 P HA -0.062 nan 4.420 nan 0.000 0.260 90 P C 0.227 177.427 177.300 -0.165 0.000 1.172 90 P CA 0.264 63.131 63.100 -0.388 0.000 0.760 90 P CB 0.223 31.359 31.700 -0.940 0.000 0.773 91 T N -0.217 114.280 114.554 -0.094 0.000 2.732 91 T HA 0.101 4.450 4.350 -0.000 0.000 0.287 91 T C 1.373 176.031 174.700 -0.070 0.000 0.993 91 T CA -0.383 61.682 62.100 -0.058 0.000 0.966 91 T CB 0.470 69.312 68.868 -0.045 0.000 1.047 91 T HN 0.478 nan 8.240 nan 0.000 0.527 92 E N 0.343 120.516 120.200 -0.044 0.000 2.160 92 E HA -0.173 4.177 4.350 -0.000 0.000 0.195 92 E C 1.774 178.344 176.600 -0.050 0.000 0.991 92 E CA 0.734 57.113 56.400 -0.036 0.000 0.810 92 E CB -0.125 29.564 29.700 -0.017 0.000 0.742 92 E HN 0.399 nan 8.360 nan 0.000 0.466 93 K N 0.927 121.285 120.400 -0.069 0.000 2.155 93 K HA -0.051 4.269 4.320 -0.000 0.000 0.203 93 K C 1.482 177.991 176.600 -0.152 0.000 1.052 93 K CA 1.007 57.233 56.287 -0.102 0.000 0.948 93 K CB -0.048 32.373 32.500 -0.132 0.000 0.728 93 K HN 0.269 nan 8.250 nan 0.000 0.448 94 D N 1.024 121.340 120.400 -0.140 0.000 2.249 94 D HA -0.086 4.554 4.640 -0.000 0.000 0.205 94 D C 0.601 176.811 176.300 -0.150 0.000 0.962 94 D CA 0.674 54.617 54.000 -0.094 0.000 0.860 94 D CB 0.311 41.029 40.800 -0.136 0.000 0.955 94 D HN 0.424 nan 8.370 nan 0.000 0.505 95 Q N 0.764 120.401 119.800 -0.271 0.000 3.230 95 Q HA 0.294 4.634 4.340 -0.000 0.000 0.303 95 Q C -2.827 173.037 176.000 -0.226 0.000 0.884 95 Q CA -1.699 53.813 55.803 -0.484 0.000 0.859 95 Q CB 1.138 29.885 28.738 0.015 0.000 1.432 95 Q HN -0.151 nan 8.270 nan 0.000 0.403 96 P HA -0.137 nan 4.420 nan 0.000 0.257 96 P C -0.107 177.223 177.300 0.049 0.000 1.162 96 P CA 0.602 63.694 63.100 -0.013 0.000 0.762 96 P CB 0.773 32.505 31.700 0.054 0.000 0.753 97 N N 3.147 121.874 118.700 0.046 0.000 2.348 97 N HA -0.155 4.585 4.740 -0.000 0.000 0.185 97 N C 1.560 177.116 175.510 0.077 0.000 1.019 97 N CA 1.926 55.013 53.050 0.062 0.000 0.880 97 N CB -0.379 38.136 38.487 0.047 0.000 0.965 97 N HN 0.457 nan 8.380 nan 0.000 0.437 98 T N -3.604 110.995 114.554 0.075 0.000 2.759 98 T HA -0.074 4.276 4.350 -0.000 0.000 0.269 98 T C 2.018 176.772 174.700 0.089 0.000 1.042 98 T CA 1.608 63.755 62.100 0.078 0.000 1.140 98 T CB -0.499 68.414 68.868 0.074 0.000 0.864 98 T HN 0.008 nan 8.240 nan 0.000 0.455 99 S N 0.700 116.459 115.700 0.100 0.000 2.388 99 S HA 0.175 4.645 4.470 -0.000 0.000 0.223 99 S C 2.100 176.767 174.600 0.112 0.000 1.034 99 S CA 0.623 58.870 58.200 0.078 0.000 0.963 99 S CB -0.243 62.992 63.200 0.060 0.000 0.827 99 S HN 0.262 nan 8.310 nan 0.000 0.481 100 M N 2.140 121.830 119.600 0.151 0.000 2.213 100 M HA -0.033 4.447 4.480 -0.000 0.000 0.263 100 M C 2.228 178.614 176.300 0.142 0.000 1.062 100 M CA 1.260 56.641 55.300 0.136 0.000 1.105 100 M CB -1.834 30.831 32.600 0.109 0.000 1.385 100 M HN 0.430 nan 8.290 nan 0.000 0.417 101 S N -0.638 115.138 115.700 0.126 0.000 2.515 101 S HA -0.002 4.468 4.470 -0.000 0.000 0.231 101 S C 1.627 176.316 174.600 0.147 0.000 0.987 101 S CA 0.395 58.671 58.200 0.127 0.000 0.936 101 S CB -0.185 63.072 63.200 0.095 0.000 0.766 101 S HN 0.304 nan 8.310 nan 0.000 0.528 102 R N 0.356 120.953 120.500 0.162 0.000 2.317 102 R HA 0.283 4.623 4.340 -0.000 0.000 0.208 102 R C -0.242 176.177 176.300 0.198 0.000 0.914 102 R CA -0.369 55.828 56.100 0.162 0.000 1.060 102 R CB -1.112 29.288 30.300 0.167 0.000 1.015 102 R HN 0.616 nan 8.270 nan 0.000 0.498 103 Y N 1.891 122.244 120.300 0.088 0.000 2.610 103 Y HA -0.040 4.510 4.550 -0.000 0.000 0.332 103 Y C -0.101 175.839 175.900 0.067 0.000 1.201 103 Y CA -0.522 57.630 58.100 0.088 0.000 1.465 103 Y CB 0.390 38.887 38.460 0.061 0.000 1.283 103 Y HN -0.086 nan 8.280 nan 0.000 0.563 104 D N 5.084 125.144 120.400 -0.566 0.000 2.427 104 D HA 0.349 4.989 4.640 -0.000 0.000 0.226 104 D C 0.513 176.359 176.300 -0.757 0.000 1.076 104 D CA 0.139 53.861 54.000 -0.463 0.000 0.849 104 D CB 1.206 41.873 40.800 -0.222 0.000 1.052 104 D HN 0.737 nan 8.370 nan 0.000 0.515 105 A N 4.369 126.855 122.820 -0.557 0.000 2.076 105 A HA -0.188 4.132 4.320 -0.000 0.000 0.220 105 A C 1.686 179.075 177.584 -0.325 0.000 1.160 105 A CA 1.007 52.804 52.037 -0.400 0.000 0.653 105 A CB -0.221 18.698 19.000 -0.134 0.000 0.801 105 A HN 0.617 nan 8.150 nan 0.000 0.455 106 N N -0.855 117.695 118.700 -0.250 0.000 2.463 106 N HA 0.001 4.741 4.740 -0.000 0.000 0.181 106 N C 0.212 175.624 175.510 -0.163 0.000 1.078 106 N CA 0.605 53.548 53.050 -0.179 0.000 0.902 106 N CB 0.277 38.693 38.487 -0.118 0.000 0.970 106 N HN 0.158 nan 8.380 nan 0.000 0.451 107 K N 0.491 120.774 120.400 -0.194 0.000 2.992 107 K HA 0.268 4.588 4.320 -0.000 0.000 0.178 107 K C -2.097 174.436 176.600 -0.111 0.000 1.122 107 K CA -1.602 54.620 56.287 -0.109 0.000 0.926 107 K CB 1.692 34.152 32.500 -0.068 0.000 1.121 107 K HN -0.179 nan 8.250 nan 0.000 0.610 108 P HA -0.138 nan 4.420 nan 0.000 0.215 108 P C -0.111 177.412 177.300 0.371 0.000 1.157 108 P CA 1.020 64.165 63.100 0.076 0.000 0.874 108 P CB 0.453 32.177 31.700 0.040 0.000 0.790 109 A N -3.263 119.780 122.820 0.371 0.000 2.581 109 A HA 0.599 4.919 4.320 -0.000 0.000 0.290 109 A C -1.098 176.645 177.584 0.265 0.000 1.119 109 A CA -0.416 51.873 52.037 0.420 0.000 0.670 109 A CB 0.538 19.892 19.000 0.589 0.000 1.280 109 A HN -0.180 nan 8.150 nan 0.000 0.425 110 T N 1.120 115.763 114.554 0.149 0.000 2.767 110 T HA 0.468 4.818 4.350 -0.000 0.000 0.284 110 T C -0.495 174.130 174.700 -0.124 0.000 0.973 110 T CA 0.125 62.232 62.100 0.012 0.000 0.996 110 T CB 0.391 69.234 68.868 -0.042 0.000 0.927 110 T HN 0.535 nan 8.240 nan 0.000 0.456 111 Y N 2.944 122.982 120.300 -0.436 0.000 2.702 111 Y HA 0.340 4.890 4.550 -0.000 0.000 0.336 111 Y C -0.062 175.601 175.900 -0.395 0.000 1.235 111 Y CA -0.331 57.272 58.100 -0.829 0.000 1.492 111 Y CB 0.138 38.258 38.460 -0.566 0.000 1.308 111 Y HN 0.742 nan 8.280 nan 0.000 0.589 112 A N 8.548 130.604 122.820 -1.273 0.000 2.459 112 A HA 0.542 4.862 4.320 -0.000 0.000 0.296 112 A C -2.961 174.028 177.584 -0.992 0.000 1.039 112 A CA -1.629 49.910 52.037 -0.828 0.000 0.698 112 A CB 1.266 20.081 19.000 -0.309 0.000 1.261 112 A HN 0.566 nan 8.150 nan 0.000 0.405 113 P HA 0.341 nan 4.420 nan 0.000 0.274 113 P C -0.608 176.260 177.300 -0.720 0.000 1.246 113 P CA 0.038 62.744 63.100 -0.656 0.000 0.795 113 P CB 1.063 32.452 31.700 -0.519 0.000 1.006 114 E N 0.137 119.974 120.200 -0.606 0.000 2.202 114 E HA 0.518 4.868 4.350 -0.000 0.000 0.272 114 E C -0.957 175.245 176.600 -0.664 0.000 0.951 114 E CA -0.440 55.701 56.400 -0.432 0.000 0.813 114 E CB 0.870 30.495 29.700 -0.125 0.000 1.151 114 E HN 0.316 nan 8.360 nan 0.000 0.398 115 F N 0.783 120.733 119.950 0.000 0.000 2.546 115 F HA 0.208 4.734 4.527 -0.000 0.000 0.320 115 F C 0.794 176.652 175.800 0.097 0.000 1.076 115 F CA -0.812 57.181 58.000 -0.012 0.000 0.928 115 F CB 1.711 40.616 39.000 -0.157 0.000 1.189 115 F HN 0.306 nan 8.300 nan 0.000 0.465 116 Q N 0.364 120.301 119.800 0.228 0.000 2.415 116 Q HA 0.094 4.434 4.340 -0.000 0.000 0.206 116 Q C -0.913 175.156 176.000 0.115 0.000 0.946 116 Q CA 0.383 56.253 55.803 0.112 0.000 0.951 116 Q CB -0.183 28.581 28.738 0.044 0.000 1.026 116 Q HN 0.530 nan 8.270 nan 0.000 0.510 117 D N -2.515 117.988 120.400 0.172 0.000 2.927 117 D HA 0.228 4.868 4.640 -0.000 0.000 0.219 117 D C -2.290 174.092 176.300 0.136 0.000 1.248 117 D CA -1.909 52.145 54.000 0.091 0.000 0.861 117 D CB 1.727 42.525 40.800 -0.003 0.000 1.677 117 D HN -0.317 nan 8.370 nan 0.000 0.511 118 P HA -0.106 nan 4.420 nan 0.000 0.219 118 P C 0.968 178.141 177.300 -0.212 0.000 1.146 118 P CA 1.014 64.144 63.100 0.050 0.000 0.808 118 P CB 0.138 31.864 31.700 0.044 0.000 0.779 119 S N -1.556 113.739 115.700 -0.676 0.000 2.603 119 S HA -0.007 4.463 4.470 -0.000 0.000 0.229 119 S C 1.518 175.715 174.600 -0.671 0.000 0.972 119 S CA 0.611 57.873 58.200 -1.563 0.000 0.935 119 S CB -0.664 61.783 63.200 -1.255 0.000 0.769 119 S HN 0.052 nan 8.310 nan 0.000 0.536 120 K N 0.275 120.476 120.400 -0.331 0.000 2.393 120 K HA 0.241 4.561 4.320 -0.000 0.000 0.193 120 K C -0.494 175.892 176.600 -0.356 0.000 1.026 120 K CA 0.080 56.078 56.287 -0.481 0.000 1.064 120 K CB -0.160 31.817 32.500 -0.871 0.000 0.833 120 K HN 0.488 nan 8.250 nan 0.000 0.521 121 Y N 2.327 122.603 120.300 -0.039 0.000 2.307 121 Y HA 0.171 4.720 4.550 -0.000 0.000 0.324 121 Y C -1.793 174.181 175.900 0.122 0.000 1.238 121 Y CA -2.639 55.544 58.100 0.140 0.000 1.280 121 Y CB 0.050 38.647 38.460 0.227 0.000 1.248 121 Y HN -0.039 nan 8.280 nan 0.000 0.508 122 P HA -0.031 nan 4.420 nan 0.000 0.268 122 P C -0.478 176.897 177.300 0.124 0.000 1.205 122 P CA -0.095 63.134 63.100 0.215 0.000 0.771 122 P CB 1.118 32.887 31.700 0.115 0.000 0.858 123 S N 4.079 119.853 115.700 0.124 0.000 2.499 123 S HA 0.312 4.782 4.470 -0.000 0.000 0.275 123 S C -2.139 172.489 174.600 0.047 0.000 1.257 123 S CA -1.584 56.662 58.200 0.077 0.000 1.050 123 S CB -0.270 62.861 63.200 -0.114 0.000 0.937 123 S HN 0.303 nan 8.310 nan 0.000 0.490 124 P HA 0.221 nan 4.420 nan 0.000 0.281 124 P C -0.652 176.625 177.300 -0.038 0.000 1.252 124 P CA -0.436 62.673 63.100 0.016 0.000 0.778 124 P CB 0.547 32.273 31.700 0.043 0.000 0.895 125 L N 3.135 124.327 121.223 -0.052 0.000 2.426 125 L HA 0.232 4.572 4.340 -0.000 0.000 0.271 125 L C 0.849 177.699 176.870 -0.033 0.000 1.169 125 L CA 0.487 55.278 54.840 -0.081 0.000 0.836 125 L CB 0.122 42.127 42.059 -0.089 0.000 1.112 125 L HN 0.368 nan 8.230 nan 0.000 0.465 126 D N 0.778 121.179 120.400 0.002 0.000 2.421 126 D HA 0.110 4.750 4.640 -0.000 0.000 0.254 126 D C 0.922 177.245 176.300 0.039 0.000 1.238 126 D CA -0.390 53.643 54.000 0.054 0.000 0.919 126 D CB 1.425 42.314 40.800 0.149 0.000 1.152 126 D HN 0.597 nan 8.370 nan 0.000 0.552 127 T N -0.446 114.107 114.554 -0.002 0.000 3.007 127 T HA -0.133 4.217 4.350 -0.000 0.000 0.270 127 T C 1.686 176.375 174.700 -0.018 0.000 1.107 127 T CA 1.204 63.294 62.100 -0.016 0.000 1.118 127 T CB -0.109 68.741 68.868 -0.030 0.000 0.889 127 T HN 0.236 nan 8.240 nan 0.000 0.506 128 S N 0.311 116.002 115.700 -0.015 0.000 2.461 128 S HA 0.040 4.510 4.470 -0.000 0.000 0.228 128 S C 1.010 175.576 174.600 -0.056 0.000 1.005 128 S CA -0.209 57.973 58.200 -0.030 0.000 0.942 128 S CB -0.376 62.811 63.200 -0.023 0.000 0.776 128 S HN 0.385 nan 8.310 nan 0.000 0.514 129 Q N 3.250 123.007 119.800 -0.071 0.000 2.332 129 Q HA 0.364 4.704 4.340 -0.000 0.000 0.263 129 Q C -2.367 173.538 176.000 -0.159 0.000 0.979 129 Q CA -2.085 53.608 55.803 -0.182 0.000 0.885 129 Q CB 0.244 28.753 28.738 -0.381 0.000 1.218 129 Q HN 0.359 nan 8.270 nan 0.000 0.405 130 P HA 0.112 nan 4.420 nan 0.000 0.269 130 P C -0.716 176.534 177.300 -0.083 0.000 1.209 130 P CA -0.064 62.965 63.100 -0.118 0.000 0.776 130 P CB 0.795 32.420 31.700 -0.125 0.000 0.876 131 V N 1.885 121.797 119.914 -0.004 0.000 2.733 131 V HA 0.511 4.631 4.120 -0.000 0.000 0.306 131 V C 0.865 177.012 176.094 0.088 0.000 1.084 131 V CA -0.567 61.796 62.300 0.106 0.000 0.905 131 V CB 1.916 33.829 31.823 0.150 0.000 1.010 131 V HN 0.843 nan 8.190 nan 0.000 0.424 132 G N 3.376 112.275 108.800 0.165 0.000 2.553 132 G HA2 0.472 4.431 3.960 -0.000 0.000 0.278 132 G HA3 0.472 4.431 3.960 -0.000 0.000 0.278 132 G C -0.261 174.617 174.900 -0.036 0.000 1.349 132 G CA -0.671 44.494 45.100 0.109 0.000 1.037 132 G HN 0.654 nan 8.290 nan 0.000 0.508 133 R N -0.233 120.210 120.500 -0.096 0.000 2.486 133 R HA 0.251 4.591 4.340 -0.000 0.000 0.286 133 R C -1.068 174.935 176.300 -0.495 0.000 0.999 133 R CA -0.722 55.222 56.100 -0.259 0.000 0.993 133 R CB 1.485 31.696 30.300 -0.147 0.000 1.084 133 R HN 0.482 nan 8.270 nan 0.000 0.487 134 D N 3.579 123.582 120.400 -0.661 0.000 2.316 134 D HA 0.104 4.744 4.640 -0.000 0.000 0.245 134 D C -1.514 174.549 176.300 -0.395 0.000 1.171 134 D CA -2.139 51.420 54.000 -0.736 0.000 0.856 134 D CB 1.389 41.901 40.800 -0.481 0.000 1.090 134 D HN 0.276 nan 8.370 nan 0.000 0.476 135 P HA 0.058 nan 4.420 nan 0.000 0.239 135 P C 1.425 178.544 177.300 -0.302 0.000 1.188 135 P CA 0.268 63.157 63.100 -0.351 0.000 0.794 135 P CB 0.215 31.617 31.700 -0.497 0.000 0.937 136 I N -4.379 115.958 120.570 -0.390 0.000 3.645 136 I HA 0.145 4.314 4.170 -0.000 0.000 0.300 136 I C 1.995 177.988 176.117 -0.206 0.000 1.260 136 I CA 0.154 61.277 61.300 -0.295 0.000 1.365 136 I CB -0.760 36.990 38.000 -0.417 0.000 1.077 136 I HN -0.229 nan 8.210 nan 0.000 0.439 137 N N 2.610 121.247 118.700 -0.104 0.000 2.094 137 N HA -0.238 4.502 4.740 -0.000 0.000 0.191 137 N C 1.998 177.527 175.510 0.032 0.000 1.023 137 N CA 2.353 55.438 53.050 0.058 0.000 0.857 137 N CB 0.022 38.656 38.487 0.244 0.000 1.013 137 N HN 0.643 nan 8.380 nan 0.000 0.426 138 S N 0.197 115.899 115.700 0.004 0.000 2.382 138 S HA -0.146 4.324 4.470 -0.000 0.000 0.228 138 S C 1.877 176.463 174.600 -0.023 0.000 1.027 138 S CA 0.872 59.073 58.200 0.002 0.000 0.991 138 S CB -0.416 62.779 63.200 -0.009 0.000 0.823 138 S HN 0.412 nan 8.310 nan 0.000 0.469 139 Q N 0.892 120.663 119.800 -0.048 0.000 2.119 139 Q HA 0.082 4.422 4.340 -0.000 0.000 0.201 139 Q C 2.272 178.211 176.000 -0.103 0.000 0.972 139 Q CA 1.480 57.241 55.803 -0.070 0.000 0.847 139 Q CB -0.451 28.248 28.738 -0.065 0.000 0.903 139 Q HN 0.549 nan 8.270 nan 0.000 0.433 140 L N 0.131 121.302 121.223 -0.086 0.000 2.044 140 L HA -0.130 4.210 4.340 -0.000 0.000 0.205 140 L C 2.771 179.695 176.870 0.091 0.000 1.075 140 L CA 1.545 56.362 54.840 -0.038 0.000 0.747 140 L CB -0.855 41.120 42.059 -0.140 0.000 0.903 140 L HN 0.353 nan 8.230 nan 0.000 0.435 141 T N -4.083 110.521 114.554 0.083 0.000 2.833 141 T HA -0.199 4.150 4.350 -0.000 0.000 0.269 141 T C 2.070 176.789 174.700 0.033 0.000 1.054 141 T CA 1.498 63.657 62.100 0.098 0.000 1.135 141 T CB -0.385 68.534 68.868 0.085 0.000 0.869 141 T HN 0.212 nan 8.240 nan 0.000 0.466 142 S N 1.226 116.912 115.700 -0.023 0.000 2.368 142 S HA 0.138 4.608 4.470 -0.000 0.000 0.224 142 S C 2.403 176.921 174.600 -0.138 0.000 1.029 142 S CA 1.063 59.225 58.200 -0.063 0.000 0.988 142 S CB -0.823 62.337 63.200 -0.066 0.000 0.838 142 S HN 0.744 nan 8.310 nan 0.000 0.462 143 A N -0.651 122.010 122.820 -0.264 0.000 1.970 143 A HA 0.186 4.506 4.320 -0.000 0.000 0.216 143 A C 1.433 178.646 177.584 -0.619 0.000 1.170 143 A CA 0.849 52.578 52.037 -0.513 0.000 0.645 143 A CB -0.474 18.049 19.000 -0.795 0.000 0.816 143 A HN 0.683 nan 8.150 nan 0.000 0.447 144 Y N -1.142 119.148 120.300 -0.018 0.000 2.481 144 Y HA 0.389 4.939 4.550 -0.000 0.000 0.247 144 Y C 1.669 177.575 175.900 0.010 0.000 1.151 144 Y CA -0.462 57.639 58.100 0.003 0.000 1.238 144 Y CB -0.119 38.379 38.460 0.063 0.000 1.179 144 Y HN 0.349 nan 8.280 nan 0.000 0.524 145 G N 1.353 110.211 108.800 0.096 0.000 2.305 145 G HA2 -0.229 3.731 3.960 -0.000 0.000 0.287 145 G HA3 -0.229 3.731 3.960 -0.000 0.000 0.287 145 G C 0.165 175.118 174.900 0.088 0.000 1.036 145 G CA 1.080 46.222 45.100 0.070 0.000 0.887 145 G HN 0.473 nan 8.290 nan 0.000 0.505 146 T N -2.436 112.191 114.554 0.121 0.000 2.830 146 T HA 0.572 4.922 4.350 -0.000 0.000 0.322 146 T C 0.848 175.616 174.700 0.112 0.000 1.501 146 T CA 0.604 62.764 62.100 0.099 0.000 1.036 146 T CB 1.160 70.078 68.868 0.083 0.000 1.379 146 T HN 0.300 nan 8.240 nan 0.000 0.493 147 S N 1.699 117.444 115.700 0.075 0.000 2.556 147 S HA 0.320 4.789 4.470 -0.000 0.000 0.216 147 S C 0.816 175.406 174.600 -0.016 0.000 0.970 147 S CA -0.200 58.033 58.200 0.056 0.000 0.912 147 S CB -0.168 63.072 63.200 0.066 0.000 0.790 147 S HN 0.582 nan 8.310 nan 0.000 0.504 148 M N 1.944 121.527 119.600 -0.027 0.000 2.243 148 M HA 0.255 4.735 4.480 -0.000 0.000 0.341 148 M C -0.429 175.677 176.300 -0.324 0.000 1.130 148 M CA 0.366 55.596 55.300 -0.117 0.000 1.162 148 M CB 0.346 32.908 32.600 -0.063 0.000 1.497 148 M HN 0.058 nan 8.290 nan 0.000 0.456 149 L N 1.981 122.853 121.223 -0.584 0.000 2.325 149 L HA 0.304 4.644 4.340 -0.000 0.000 0.279 149 L C -0.859 175.501 176.870 -0.849 0.000 1.054 149 L CA -0.627 53.610 54.840 -1.004 0.000 0.804 149 L CB 0.572 41.797 42.059 -1.390 0.000 1.200 149 L HN 0.588 nan 8.230 nan 0.000 0.436 150 Y N 2.040 121.522 120.300 -1.363 0.000 2.944 150 Y HA 0.598 5.148 4.550 -0.000 0.000 0.335 150 Y C 0.190 175.955 175.900 -0.226 0.000 1.075 150 Y CA -0.455 57.264 58.100 -0.636 0.000 1.240 150 Y CB 0.818 38.942 38.460 -0.559 0.000 1.167 150 Y HN 0.562 nan 8.280 nan 0.000 0.555 151 G N 3.675 112.351 108.800 -0.206 0.000 2.690 151 G HA2 0.429 4.388 3.960 -0.000 0.000 0.293 151 G HA3 0.429 4.388 3.960 -0.000 0.000 0.293 151 G C -1.452 173.471 174.900 0.039 0.000 1.399 151 G CA -1.171 43.952 45.100 0.039 0.000 0.890 151 G HN 0.321 nan 8.290 nan 0.000 0.485 152 M N 1.227 120.866 119.600 0.066 0.000 2.216 152 M HA 0.227 4.707 4.480 -0.000 0.000 0.356 152 M C 0.082 176.483 176.300 0.168 0.000 1.205 152 M CA -0.662 54.688 55.300 0.084 0.000 1.122 152 M CB 1.241 33.870 32.600 0.048 0.000 1.571 152 M HN 0.733 nan 8.290 nan 0.000 0.464 153 H N 3.592 122.724 119.070 0.104 0.000 2.652 153 H HA -0.008 4.548 4.556 -0.000 0.000 0.349 153 H C 0.529 175.969 175.328 0.187 0.000 1.099 153 H CA 0.042 56.163 56.048 0.121 0.000 1.417 153 H CB 0.656 30.455 29.762 0.061 0.000 1.457 153 H HN 0.730 nan 8.280 nan 0.000 0.568 154 W N 5.752 126.741 121.300 -0.518 0.000 2.584 154 W HA 0.099 4.759 4.660 -0.000 0.000 0.264 154 W C -0.685 175.728 176.519 -0.176 0.000 1.264 154 W CA 0.006 57.188 57.345 -0.271 0.000 1.306 154 W CB -0.011 29.339 29.460 -0.183 0.000 1.110 154 W HN 0.401 nan 8.180 nan 0.000 0.606 155 I N 1.427 121.273 120.570 -1.206 0.000 2.619 155 I HA 0.469 4.639 4.170 -0.000 0.000 0.292 155 I C -1.689 174.266 176.117 -0.270 0.000 1.100 155 I CA -1.167 59.564 61.300 -0.949 0.000 1.043 155 I CB 2.124 39.060 38.000 -1.773 0.000 1.239 155 I HN -0.155 nan 8.210 nan 0.000 0.420 156 L N 6.784 127.921 121.223 -0.144 0.000 2.408 156 L HA 0.512 4.852 4.340 -0.000 0.000 0.268 156 L C -1.071 175.798 176.870 -0.002 0.000 0.986 156 L CA -0.254 54.567 54.840 -0.033 0.000 0.820 156 L CB 1.809 43.828 42.059 -0.068 0.000 1.303 156 L HN 0.485 nan 8.230 nan 0.000 0.411 157 D N 3.525 123.953 120.400 0.047 0.000 2.494 157 D HA 0.142 4.782 4.640 -0.000 0.000 0.217 157 D C 1.111 177.452 176.300 0.069 0.000 1.153 157 D CA -0.005 54.074 54.000 0.132 0.000 0.954 157 D CB 0.864 41.798 40.800 0.223 0.000 1.034 157 D HN 0.402 nan 8.370 nan 0.000 0.518 158 V N 2.823 122.777 119.914 0.066 0.000 2.278 158 V HA -0.223 3.897 4.120 -0.000 0.000 0.251 158 V C 1.344 177.463 176.094 0.041 0.000 1.062 158 V CA 1.701 64.013 62.300 0.019 0.000 1.038 158 V CB -0.148 31.729 31.823 0.091 0.000 0.646 158 V HN 0.503 nan 8.190 nan 0.000 0.447 159 D N -0.685 119.794 120.400 0.132 0.000 2.388 159 D HA 0.130 4.770 4.640 -0.000 0.000 0.221 159 D C 0.623 176.975 176.300 0.088 0.000 1.133 159 D CA 0.043 54.110 54.000 0.113 0.000 0.831 159 D CB -0.292 40.610 40.800 0.171 0.000 0.962 159 D HN 0.487 nan 8.370 nan 0.000 0.502 160 N N 0.043 118.791 118.700 0.080 0.000 2.738 160 N HA -0.240 4.500 4.740 -0.000 0.000 0.249 160 N C 0.430 175.943 175.510 0.006 0.000 1.047 160 N CA 0.231 53.309 53.050 0.046 0.000 0.707 160 N CB -1.486 37.006 38.487 0.008 0.000 0.937 160 N HN 0.382 nan 8.380 nan 0.000 0.545 161 W N 0.000 121.170 121.300 -0.217 0.000 2.402 161 W HA 0.006 4.666 4.660 -0.000 0.000 0.286 161 W C 1.302 177.469 176.519 -0.587 0.000 1.221 161 W CA 1.381 58.449 57.345 -0.462 0.000 1.257 161 W CB -0.444 28.567 29.460 -0.749 0.000 1.120 161 W HN 0.457 nan 8.180 nan 0.000 0.551 162 Y N -0.107 119.989 120.300 -0.339 0.000 2.519 162 Y HA 0.178 4.728 4.550 -0.000 0.000 0.287 162 Y C 2.370 177.789 175.900 -0.802 0.000 1.128 162 Y CA 1.423 59.139 58.100 -0.640 0.000 1.282 162 Y CB -0.418 37.764 38.460 -0.464 0.000 1.027 162 Y HN 0.088 nan 8.280 nan 0.000 0.551 163 G N -1.415 107.128 108.800 -0.430 0.000 2.176 163 G HA2 -0.317 3.643 3.960 -0.000 0.000 0.253 163 G HA3 -0.317 3.643 3.960 -0.000 0.000 0.253 163 G C 0.828 175.409 174.900 -0.532 0.000 0.979 163 G CA 0.370 45.199 45.100 -0.451 0.000 0.641 163 G HN 0.319 nan 8.290 nan 0.000 0.530 164 F N 1.285 121.031 119.950 -0.340 0.000 2.234 164 F HA 0.350 4.877 4.527 -0.000 0.000 0.299 164 F C 2.285 178.030 175.800 -0.092 0.000 1.087 164 F CA 1.886 59.645 58.000 -0.403 0.000 1.340 164 F CB -0.601 38.278 39.000 -0.202 0.000 1.031 164 F HN 1.025 nan 8.300 nan 0.000 0.500 165 G N -0.072 108.803 108.800 0.125 0.000 2.698 165 G HA2 0.011 3.971 3.960 -0.000 0.000 0.233 165 G HA3 0.011 3.971 3.960 -0.000 0.000 0.233 165 G C -0.323 174.651 174.900 0.124 0.000 1.352 165 G CA -0.641 44.527 45.100 0.113 0.000 0.879 165 G HN 0.724 nan 8.290 nan 0.000 0.567 166 A N -0.170 122.691 122.820 0.069 0.000 2.260 166 A HA 0.752 5.072 4.320 -0.000 0.000 0.308 166 A C 1.173 178.719 177.584 -0.063 0.000 1.254 166 A CA 0.753 52.798 52.037 0.013 0.000 0.874 166 A CB 0.149 19.136 19.000 -0.022 0.000 1.153 166 A HN 1.684 nan 8.150 nan 0.000 0.527 167 R N 1.444 121.841 120.500 -0.172 0.000 3.322 167 R HA -0.241 4.099 4.340 -0.000 0.000 0.253 167 R C 0.869 177.108 176.300 -0.102 0.000 0.987 167 R CA 0.743 56.476 56.100 -0.613 0.000 0.666 167 R CB -2.264 27.358 30.300 -1.131 0.000 1.072 167 R HN 2.290 nan 8.270 nan 0.000 0.447 168 A N -0.264 122.703 122.820 0.246 0.000 2.979 168 A HA -0.288 4.032 4.320 -0.000 0.000 0.260 168 A C 1.224 179.010 177.584 0.337 0.000 1.282 168 A CA 1.874 54.172 52.037 0.435 0.000 0.971 168 A CB -1.395 17.862 19.000 0.428 0.000 1.124 168 A HN 0.799 nan 8.150 nan 0.000 0.826 169 D N -1.474 119.052 120.400 0.211 0.000 2.363 169 D HA 0.325 4.965 4.640 -0.000 0.000 0.220 169 D C 1.730 178.162 176.300 0.220 0.000 0.994 169 D CA 1.328 55.425 54.000 0.161 0.000 0.890 169 D CB -0.814 40.031 40.800 0.076 0.000 0.906 169 D HN 1.827 nan 8.370 nan 0.000 0.530 170 G N -0.133 108.854 108.800 0.312 0.000 2.270 170 G HA2 -0.399 3.560 3.960 -0.000 0.000 0.268 170 G HA3 -0.399 3.560 3.960 -0.000 0.000 0.268 170 G C 1.268 176.224 174.900 0.094 0.000 0.982 170 G CA 1.562 46.817 45.100 0.258 0.000 0.628 170 G HN 0.712 nan 8.290 nan 0.000 0.544 171 T N -3.049 111.554 114.554 0.080 0.000 2.955 171 T HA 0.537 4.887 4.350 -0.000 0.000 0.251 171 T C 1.191 175.906 174.700 0.024 0.000 1.002 171 T CA 1.061 63.183 62.100 0.037 0.000 0.970 171 T CB 0.479 69.368 68.868 0.034 0.000 1.091 171 T HN 0.422 nan 8.240 nan 0.000 0.495 172 S N 2.256 117.974 115.700 0.031 0.000 2.603 172 S HA 0.492 4.962 4.470 -0.000 0.000 0.268 172 S C -0.169 174.437 174.600 0.009 0.000 1.317 172 S CA -0.702 57.508 58.200 0.018 0.000 1.012 172 S CB 0.610 63.819 63.200 0.015 0.000 0.926 172 S HN 0.760 nan 8.310 nan 0.000 0.539 173 K N 0.759 121.156 120.400 -0.006 0.000 2.469 173 K HA 0.625 4.945 4.320 -0.000 0.000 0.254 173 K C -3.251 173.308 176.600 -0.069 0.000 0.939 173 K CA -2.018 54.248 56.287 -0.035 0.000 0.812 173 K CB 1.466 33.947 32.500 -0.032 0.000 1.301 173 K HN 0.256 nan 8.250 nan 0.000 0.433 174 P HA 0.052 nan 4.420 nan 0.000 0.277 174 P C -0.840 176.387 177.300 -0.121 0.000 1.271 174 P CA -0.546 62.458 63.100 -0.160 0.000 0.795 174 P CB 1.249 32.779 31.700 -0.284 0.000 1.101 175 S N -0.143 115.506 115.700 -0.086 0.000 2.552 175 S HA 0.391 4.861 4.470 -0.000 0.000 0.314 175 S C -1.086 173.509 174.600 -0.008 0.000 1.099 175 S CA -0.540 57.653 58.200 -0.012 0.000 1.070 175 S CB -0.227 63.029 63.200 0.095 0.000 0.998 175 S HN 0.183 nan 8.310 nan 0.000 0.474 176 Y N 5.348 125.682 120.300 0.056 0.000 2.537 176 Y HA 0.387 4.937 4.550 -0.000 0.000 0.339 176 Y C 0.634 176.514 175.900 -0.034 0.000 1.066 176 Y CA -0.180 57.931 58.100 0.018 0.000 1.357 176 Y CB 0.086 38.562 38.460 0.027 0.000 1.175 176 Y HN 0.618 nan 8.280 nan 0.000 0.525 177 I N 0.332 120.988 120.570 0.144 0.000 3.174 177 I HA 0.709 4.879 4.170 -0.000 0.000 0.313 177 I C -1.128 175.017 176.117 0.045 0.000 1.155 177 I CA -1.122 60.171 61.300 -0.011 0.000 0.977 177 I CB 2.738 40.723 38.000 -0.026 0.000 1.248 177 I HN 0.342 nan 8.210 nan 0.000 0.453 178 N N -0.112 118.538 118.700 -0.082 0.000 2.525 178 N HA 0.563 5.303 4.740 -0.000 0.000 0.270 178 N C -0.511 174.921 175.510 -0.129 0.000 1.321 178 N CA 0.235 53.282 53.050 -0.006 0.000 0.797 178 N CB 2.605 41.139 38.487 0.078 0.000 1.529 178 N HN 0.973 nan 8.380 nan 0.000 0.491 179 T N -2.039 112.479 114.554 -0.060 0.000 3.447 179 T HA 0.367 4.717 4.350 -0.000 0.000 0.218 179 T C 0.515 175.076 174.700 -0.230 0.000 0.972 179 T CA -0.013 61.945 62.100 -0.236 0.000 1.264 179 T CB -0.614 68.005 68.868 -0.414 0.000 1.284 179 T HN 0.208 nan 8.240 nan 0.000 0.361 180 F N 3.200 123.193 119.950 0.072 0.000 2.623 180 F HA 0.322 4.849 4.527 -0.000 0.000 0.386 180 F C 1.699 177.412 175.800 -0.146 0.000 1.068 180 F CA 0.239 58.240 58.000 0.001 0.000 1.265 180 F CB 0.259 39.329 39.000 0.117 0.000 1.026 180 F HN 0.316 nan 8.300 nan 0.000 0.568 181 Q N 1.570 121.322 119.800 -0.080 0.000 1.812 181 Q HA 0.094 4.433 4.340 -0.000 0.000 0.196 181 Q C 0.391 176.196 176.000 -0.325 0.000 0.679 181 Q CA 0.093 55.700 55.803 -0.326 0.000 0.793 181 Q CB 0.461 28.587 28.738 -1.021 0.000 1.215 181 Q HN 0.639 nan 8.270 nan 0.000 0.412 182 R N 1.248 121.527 120.500 -0.368 0.000 3.585 182 R HA 0.493 4.832 4.340 -0.000 0.000 0.324 182 R C 0.340 176.360 176.300 -0.465 0.000 1.372 182 R CA 0.423 55.944 56.100 -0.965 0.000 1.291 182 R CB 0.679 30.500 30.300 -0.798 0.000 1.470 182 R HN 0.240 nan 8.270 nan 0.000 0.633 183 G N 1.689 110.428 108.800 -0.102 0.000 2.828 183 G HA2 -0.345 3.615 3.960 -0.000 0.000 0.463 183 G HA3 -0.345 3.615 3.960 -0.000 0.000 0.463 183 G C 0.666 175.606 174.900 0.067 0.000 1.394 183 G CA 0.008 45.149 45.100 0.069 0.000 0.862 183 G HN 0.594 nan 8.290 nan 0.000 0.540 184 E N -1.001 119.190 120.200 -0.016 0.000 2.265 184 E HA -0.120 4.230 4.350 -0.000 0.000 0.196 184 E C 1.705 178.361 176.600 0.093 0.000 0.996 184 E CA 1.541 57.929 56.400 -0.019 0.000 0.832 184 E CB 0.006 29.603 29.700 -0.172 0.000 0.756 184 E HN 0.369 nan 8.360 nan 0.000 0.491 185 Q N 0.749 120.600 119.800 0.086 0.000 2.319 185 Q HA 0.091 4.431 4.340 -0.000 0.000 0.202 185 Q C -0.187 175.880 176.000 0.112 0.000 0.896 185 Q CA 0.255 56.111 55.803 0.088 0.000 0.942 185 Q CB 0.639 29.419 28.738 0.070 0.000 1.083 185 Q HN 0.440 nan 8.270 nan 0.000 0.510 186 E N 1.794 122.075 120.200 0.135 0.000 1.893 186 E HA 0.139 4.488 4.350 -0.000 0.000 0.269 186 E C -0.310 176.404 176.600 0.190 0.000 1.129 186 E CA -0.223 56.273 56.400 0.160 0.000 0.904 186 E CB 0.454 30.244 29.700 0.151 0.000 1.077 186 E HN 0.105 nan 8.360 nan 0.000 0.407 187 S N 2.518 118.327 115.700 0.182 0.000 2.626 187 S HA 0.060 4.529 4.470 -0.000 0.000 0.257 187 S C 1.229 175.981 174.600 0.252 0.000 1.288 187 S CA -0.283 58.034 58.200 0.196 0.000 0.980 187 S CB 1.178 64.530 63.200 0.253 0.000 0.975 187 S HN 0.453 nan 8.310 nan 0.000 0.577 188 T N 0.164 114.811 114.554 0.155 0.000 2.929 188 T HA -0.076 4.274 4.350 -0.000 0.000 0.271 188 T C 0.845 175.424 174.700 -0.202 0.000 1.085 188 T CA 1.529 63.551 62.100 -0.129 0.000 1.125 188 T CB -0.471 68.206 68.868 -0.319 0.000 0.874 188 T HN 0.731 nan 8.240 nan 0.000 0.494 189 W N 1.635 122.953 121.300 0.030 0.000 2.905 189 W HA 0.203 4.863 4.660 -0.000 0.000 0.251 189 W C 1.674 178.341 176.519 0.246 0.000 1.305 189 W CA -0.117 57.257 57.345 0.047 0.000 1.465 189 W CB 0.000 29.346 29.460 -0.190 0.000 1.122 189 W HN 0.313 nan 8.180 nan 0.000 0.659 190 E N -0.254 120.150 120.200 0.340 0.000 2.548 190 E HA 0.044 4.394 4.350 -0.000 0.000 0.206 190 E C 0.934 177.650 176.600 0.192 0.000 1.005 190 E CA 0.051 56.613 56.400 0.271 0.000 0.951 190 E CB 0.173 30.013 29.700 0.233 0.000 1.035 190 E HN 0.008 nan 8.360 nan 0.000 0.470 191 T N -1.464 113.166 114.554 0.126 0.000 2.824 191 T HA 0.526 4.875 4.350 -0.000 0.000 0.277 191 T C 0.271 175.005 174.700 0.056 0.000 0.975 191 T CA -0.605 61.520 62.100 0.042 0.000 0.966 191 T CB 1.151 69.931 68.868 -0.146 0.000 1.054 191 T HN -0.022 nan 8.240 nan 0.000 0.533 192 I N 1.719 122.327 120.570 0.064 0.000 2.521 192 I HA 0.308 4.477 4.170 -0.000 0.000 0.277 192 I C -2.620 173.483 176.117 -0.024 0.000 1.054 192 I CA -2.516 58.833 61.300 0.081 0.000 1.117 192 I CB 2.014 40.129 38.000 0.191 0.000 1.217 192 I HN 0.435 nan 8.210 nan 0.000 0.469 193 P HA -0.052 nan 4.420 nan 0.000 0.261 193 P C -0.956 176.058 177.300 -0.476 0.000 1.173 193 P CA 0.308 63.170 63.100 -0.397 0.000 0.760 193 P CB 0.363 31.574 31.700 -0.816 0.000 0.783 194 Q N 5.040 124.480 119.800 -0.601 0.000 2.451 194 Q HA 0.565 4.905 4.340 -0.000 0.000 0.281 194 Q C -3.139 172.272 176.000 -0.980 0.000 1.099 194 Q CA -2.562 52.593 55.803 -1.081 0.000 0.806 194 Q CB 2.313 30.662 28.738 -0.648 0.000 1.419 194 Q HN 0.156 nan 8.270 nan 0.000 0.427 195 P HA 0.230 nan 4.420 nan 0.000 0.281 195 P C 0.213 177.329 177.300 -0.307 0.000 1.249 195 P CA -0.306 62.349 63.100 -0.743 0.000 0.810 195 P CB 1.325 32.586 31.700 -0.732 0.000 1.008 196 C N 0.377 119.576 119.300 -0.168 0.000 2.450 196 C HA 0.007 4.467 4.460 -0.000 0.000 0.279 196 C C 1.179 176.102 174.990 -0.112 0.000 1.335 196 C CA -0.016 58.860 59.018 -0.238 0.000 1.749 196 C CB -0.923 26.597 27.740 -0.366 0.000 1.963 196 C HN 0.583 nan 8.230 nan 0.000 0.501 197 W N 2.833 124.070 121.300 -0.105 0.000 2.288 197 W HA 0.343 5.003 4.660 -0.000 0.000 0.325 197 W C -1.110 175.456 176.519 0.078 0.000 1.019 197 W CA -0.023 57.334 57.345 0.020 0.000 1.403 197 W CB 0.187 29.694 29.460 0.078 0.000 1.226 197 W HN 0.175 nan 8.180 nan 0.000 0.391 198 D N 4.202 124.613 120.400 0.017 0.000 2.454 198 D HA 0.111 4.751 4.640 -0.000 0.000 0.225 198 D C 0.172 176.583 176.300 0.185 0.000 1.081 198 D CA 0.100 54.202 54.000 0.171 0.000 0.864 198 D CB 0.884 41.803 40.800 0.199 0.000 1.040 198 D HN 0.478 nan 8.370 nan 0.000 0.517 199 E N 1.907 122.268 120.200 0.268 0.000 2.451 199 E HA 0.012 4.362 4.350 -0.000 0.000 0.194 199 E C -0.189 176.571 176.600 0.266 0.000 1.027 199 E CA -0.282 56.229 56.400 0.185 0.000 0.914 199 E CB 0.177 30.012 29.700 0.224 0.000 1.054 199 E HN 0.475 nan 8.360 nan 0.000 0.461 200 H N -1.348 117.802 119.070 0.133 0.000 3.415 200 H HA -0.147 4.409 4.556 -0.000 0.000 0.213 200 H C 1.126 176.456 175.328 0.003 0.000 1.091 200 H CA 0.881 56.986 56.048 0.095 0.000 1.182 200 H CB -1.136 28.677 29.762 0.084 0.000 1.160 200 H HN 0.063 nan 8.280 nan 0.000 0.319 201 K N -0.274 120.167 120.400 0.068 0.000 2.288 201 K HA 0.141 4.461 4.320 -0.000 0.000 0.201 201 K C 0.337 176.657 176.600 -0.467 0.000 1.048 201 K CA 0.756 56.878 56.287 -0.275 0.000 0.956 201 K CB 0.261 32.466 32.500 -0.493 0.000 0.746 201 K HN 0.185 nan 8.250 nan 0.000 0.461 202 F N -0.758 119.347 119.950 0.259 0.000 2.611 202 F HA 0.504 5.031 4.527 -0.000 0.000 0.324 202 F C 1.331 177.207 175.800 0.128 0.000 1.061 202 F CA -0.196 57.985 58.000 0.302 0.000 0.954 202 F CB 1.499 40.879 39.000 0.633 0.000 1.301 202 F HN 0.218 nan 8.300 nan 0.000 0.482 203 G N 0.606 109.496 108.800 0.150 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 0.260 174.907 174.900 -0.421 0.000 1.172 203 G CA -0.278 44.515 45.100 -0.512 0.000 0.950 203 G HN 1.291 nan 8.290 nan 0.000 0.557 204 G N -1.754 106.701 108.800 -0.575 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 0.844 175.417 174.900 -0.546 0.000 1.394 204 G CA 1.048 45.660 45.100 -0.812 0.000 1.044 204 G HN 0.933 nan 8.290 nan 0.000 0.553 205 Q N -1.715 117.692 119.800 -0.654 0.000 2.181 205 Q HA -0.109 4.231 4.340 -0.000 0.000 0.205 205 Q C 0.347 175.899 176.000 -0.746 0.000 0.980 205 Q CA 1.464 56.854 55.803 -0.689 0.000 0.862 205 Q CB -0.104 28.105 28.738 -0.882 0.000 0.905 205 Q HN 0.524 nan 8.270 nan 0.000 0.429 206 Y N -0.628 119.500 120.300 -0.286 0.000 2.722 206 Y HA 0.377 4.927 4.550 -0.000 0.000 0.314 206 Y C 0.865 176.395 175.900 -0.617 0.000 1.008 206 Y CA -0.042 57.712 58.100 -0.578 0.000 1.294 206 Y CB 0.561 38.830 38.460 -0.318 0.000 1.231 206 Y HN 0.266 nan 8.280 nan 0.000 0.558 207 G N 0.671 109.315 108.800 -0.259 0.000 2.556 207 G HA2 -0.359 3.601 3.960 -0.000 0.000 0.283 207 G HA3 -0.359 3.601 3.960 -0.000 0.000 0.283 207 G C 0.364 175.263 174.900 -0.002 0.000 1.177 207 G CA 0.659 45.748 45.100 -0.019 0.000 0.978 207 G HN 0.243 nan 8.290 nan 0.000 0.554 208 F N 1.152 121.216 119.950 0.190 0.000 2.678 208 F HA 0.429 4.956 4.527 -0.000 0.000 0.305 208 F C 2.471 178.306 175.800 0.059 0.000 1.090 208 F CA 0.279 58.387 58.000 0.180 0.000 1.272 208 F CB -0.012 39.098 39.000 0.184 0.000 1.060 208 F HN 0.244 nan 8.300 nan 0.000 0.576 209 L N 0.595 121.981 121.223 0.271 0.000 2.013 209 L HA -0.264 4.076 4.340 -0.000 0.000 0.212 209 L C 1.866 178.809 176.870 0.121 0.000 1.073 209 L CA 1.827 56.797 54.840 0.216 0.000 0.753 209 L CB -0.686 41.470 42.059 0.162 0.000 0.890 209 L HN 0.190 nan 8.230 nan 0.000 0.432 210 D N -0.408 120.069 120.400 0.129 0.000 2.338 210 D HA -0.082 4.558 4.640 -0.000 0.000 0.239 210 D C 1.834 178.086 176.300 -0.081 0.000 1.095 210 D CA 0.499 54.562 54.000 0.104 0.000 0.888 210 D CB -0.268 40.677 40.800 0.241 0.000 0.899 210 D HN 0.358 nan 8.370 nan 0.000 0.525 211 L N -1.306 119.663 121.223 -0.424 0.000 2.307 211 L HA 0.103 4.443 4.340 -0.000 0.000 0.211 211 L C 1.206 177.690 176.870 -0.643 0.000 1.099 211 L CA 0.520 54.839 54.840 -0.868 0.000 0.816 211 L CB -0.054 41.100 42.059 -1.509 0.000 0.952 211 L HN -0.040 nan 8.230 nan 0.000 0.455 212 F N -1.928 118.073 119.950 0.086 0.000 2.592 212 F HA 0.197 4.724 4.527 -0.000 0.000 0.280 212 F C 0.937 176.845 175.800 0.181 0.000 1.083 212 F CA -0.118 57.984 58.000 0.171 0.000 1.365 212 F CB -0.068 38.996 39.000 0.107 0.000 1.100 212 F HN -0.287 nan 8.300 nan 0.000 0.633 213 T N 0.987 115.688 114.554 0.245 0.000 2.876 213 T HA 0.390 4.740 4.350 -0.000 0.000 0.289 213 T C -0.950 173.793 174.700 0.071 0.000 1.014 213 T CA -0.786 61.394 62.100 0.134 0.000 0.986 213 T CB 2.454 71.370 68.868 0.081 0.000 1.021 213 T HN -0.093 nan 8.240 nan 0.000 0.458 214 K N 2.855 123.279 120.400 0.040 0.000 2.425 214 K HA 0.381 4.701 4.320 -0.000 0.000 0.259 214 K C -1.042 175.548 176.600 -0.016 0.000 0.978 214 K CA -0.603 55.695 56.287 0.018 0.000 0.883 214 K CB 0.927 33.445 32.500 0.032 0.000 1.110 214 K HN 0.518 nan 8.250 nan 0.000 0.436 215 D N 1.446 121.821 120.400 -0.041 0.000 2.487 215 D HA 0.220 4.859 4.640 -0.000 0.000 0.262 215 D C 0.604 176.866 176.300 -0.063 0.000 1.130 215 D CA -0.298 53.661 54.000 -0.068 0.000 1.038 215 D CB 1.994 42.732 40.800 -0.104 0.000 1.142 215 D HN 0.497 nan 8.370 nan 0.000 0.575 216 T N -0.834 113.677 114.554 -0.071 0.000 2.985 216 T HA 0.168 4.518 4.350 -0.000 0.000 0.266 216 T C 0.868 175.528 174.700 -0.067 0.000 1.076 216 T CA 0.835 62.900 62.100 -0.059 0.000 1.135 216 T CB 0.102 68.935 68.868 -0.058 0.000 0.890 216 T HN 0.450 nan 8.240 nan 0.000 0.480 217 G N 0.414 109.158 108.800 -0.094 0.000 3.211 217 G HA2 0.472 4.432 3.960 -0.000 0.000 0.167 217 G HA3 0.472 4.432 3.960 -0.000 0.000 0.167 217 G C -0.785 174.019 174.900 -0.160 0.000 1.212 217 G CA -0.474 44.563 45.100 -0.105 0.000 0.928 217 G HN 0.110 nan 8.290 nan 0.000 0.607 218 T N 2.580 117.020 114.554 -0.189 0.000 2.832 218 T HA 0.450 4.800 4.350 -0.000 0.000 0.296 218 T C -2.269 172.254 174.700 -0.294 0.000 0.968 218 T CA -0.299 61.594 62.100 -0.344 0.000 1.107 218 T CB 1.235 69.957 68.868 -0.244 0.000 0.916 218 T HN 0.128 nan 8.240 nan 0.000 0.517 219 P HA 0.314 nan 4.420 nan 0.000 0.267 219 P C -0.767 176.590 177.300 0.096 0.000 1.209 219 P CA -0.235 62.793 63.100 -0.120 0.000 0.763 219 P CB 0.349 31.981 31.700 -0.114 0.000 0.816 220 A N 3.775 126.674 122.820 0.132 0.000 2.286 220 A HA 0.297 4.617 4.320 -0.000 0.000 0.286 220 A C 0.096 177.843 177.584 0.270 0.000 1.097 220 A CA -0.597 51.555 52.037 0.190 0.000 0.821 220 A CB 0.300 19.441 19.000 0.234 0.000 1.076 220 A HN 0.454 nan 8.150 nan 0.000 0.490 221 K N 1.042 121.483 120.400 0.069 0.000 2.412 221 K HA 0.269 4.589 4.320 -0.000 0.000 0.281 221 K C -0.080 176.521 176.600 0.002 0.000 1.027 221 K CA 0.357 56.634 56.287 -0.018 0.000 0.989 221 K CB 0.270 32.650 32.500 -0.199 0.000 0.935 221 K HN 0.816 nan 8.250 nan 0.000 0.475 222 Q N 1.984 121.747 119.800 -0.062 0.000 2.575 222 Q HA 0.445 4.784 4.340 -0.000 0.000 0.290 222 Q C -1.171 174.636 176.000 -0.322 0.000 0.963 222 Q CA -1.079 54.580 55.803 -0.241 0.000 0.783 222 Q CB 0.992 29.698 28.738 -0.054 0.000 1.467 222 Q HN 0.474 nan 8.270 nan 0.000 0.402 223 F N -0.689 118.973 119.950 -0.479 0.000 2.556 223 F HA 0.885 5.412 4.527 -0.000 0.000 0.327 223 F C -1.006 174.463 175.800 -0.552 0.000 1.059 223 F CA -0.822 56.853 58.000 -0.541 0.000 0.953 223 F CB 1.746 40.431 39.000 -0.525 0.000 1.227 223 F HN 0.578 nan 8.300 nan 0.000 0.478 224 K N 1.597 121.600 120.400 -0.661 0.000 2.557 224 K HA 0.439 4.759 4.320 -0.000 0.000 0.257 224 K C -2.490 173.447 176.600 -1.106 0.000 0.933 224 K CA -0.688 55.188 56.287 -0.686 0.000 0.820 224 K CB 1.746 34.175 32.500 -0.118 0.000 1.330 224 K HN 0.866 nan 8.250 nan 0.000 0.432 225 Y N -0.075 119.803 120.300 -0.704 0.000 2.512 225 Y HA 0.533 5.083 4.550 -0.000 0.000 0.348 225 Y C -0.257 175.408 175.900 -0.391 0.000 0.990 225 Y CA -0.682 56.977 58.100 -0.736 0.000 1.033 225 Y CB 2.962 40.554 38.460 -1.447 0.000 1.259 225 Y HN 0.578 nan 8.280 nan 0.000 0.461 226 T N 2.679 117.394 114.554 0.268 0.000 2.841 226 T HA 0.245 4.595 4.350 -0.000 0.000 0.285 226 T C -0.865 173.945 174.700 0.183 0.000 0.991 226 T CA -1.012 61.198 62.100 0.182 0.000 0.966 226 T CB 1.048 70.021 68.868 0.175 0.000 0.962 226 T HN 0.570 nan 8.240 nan 0.000 0.438 227 N N 1.674 120.393 118.700 0.031 0.000 2.508 227 N HA 0.525 5.265 4.740 -0.000 0.000 0.285 227 N C -0.918 174.598 175.510 0.011 0.000 1.144 227 N CA -0.505 52.502 53.050 -0.071 0.000 0.978 227 N CB 1.446 39.540 38.487 -0.655 0.000 1.180 227 N HN 0.708 nan 8.380 nan 0.000 0.484 228 A N 4.270 127.108 122.820 0.029 0.000 2.644 228 A HA 0.421 4.740 4.320 -0.000 0.000 0.343 228 A C -1.740 175.813 177.584 -0.051 0.000 1.324 228 A CA -1.479 50.529 52.037 -0.049 0.000 0.846 228 A CB 0.879 19.852 19.000 -0.046 0.000 1.128 228 A HN 0.546 nan 8.150 nan 0.000 0.484 229 P HA -0.269 nan 4.420 nan 0.000 0.218 229 P C 1.121 178.415 177.300 -0.011 0.000 1.152 229 P CA 1.948 65.131 63.100 0.139 0.000 0.857 229 P CB 0.201 32.075 31.700 0.291 0.000 0.787 230 D N -0.584 119.617 120.400 -0.333 0.000 2.178 230 D HA -0.133 4.507 4.640 -0.000 0.000 0.201 230 D C 1.740 177.874 176.300 -0.276 0.000 0.980 230 D CA 1.631 55.389 54.000 -0.404 0.000 0.842 230 D CB -0.977 39.280 40.800 -0.904 0.000 0.948 230 D HN 0.158 nan 8.370 nan 0.000 0.472 231 A N 1.039 123.716 122.820 -0.238 0.000 1.872 231 A HA -0.142 4.177 4.320 -0.000 0.000 0.214 231 A C 1.878 179.415 177.584 -0.078 0.000 1.187 231 A CA 1.688 53.633 52.037 -0.153 0.000 0.614 231 A CB -0.546 18.410 19.000 -0.074 0.000 0.826 231 A HN 0.076 nan 8.150 nan 0.000 0.442 232 D N 0.110 120.510 120.400 0.001 0.000 2.144 232 D HA -0.001 4.639 4.640 -0.000 0.000 0.199 232 D C 2.125 178.469 176.300 0.074 0.000 0.984 232 D CA 1.420 55.467 54.000 0.078 0.000 0.834 232 D CB -0.234 40.672 40.800 0.176 0.000 0.955 232 D HN 0.425 nan 8.370 nan 0.000 0.465 233 A N 0.398 123.247 122.820 0.048 0.000 1.930 233 A HA -0.155 4.165 4.320 -0.000 0.000 0.217 233 A C 2.134 179.678 177.584 -0.066 0.000 1.175 233 A CA 1.279 53.329 52.037 0.023 0.000 0.627 233 A CB -0.430 18.615 19.000 0.075 0.000 0.815 233 A HN 0.103 nan 8.150 nan 0.000 0.443 234 R N -0.394 120.021 120.500 -0.142 0.000 2.115 234 R HA -0.056 4.283 4.340 -0.000 0.000 0.230 234 R C 2.209 178.384 176.300 -0.209 0.000 1.111 234 R CA 1.214 57.149 56.100 -0.276 0.000 0.976 234 R CB -0.327 29.730 30.300 -0.405 0.000 0.870 234 R HN 0.445 nan 8.270 nan 0.000 0.445 235 A N 0.155 122.925 122.820 -0.084 0.000 1.933 235 A HA -0.083 4.237 4.320 -0.000 0.000 0.218 235 A C 2.173 179.879 177.584 0.204 0.000 1.175 235 A CA 1.339 53.393 52.037 0.028 0.000 0.628 235 A CB -0.338 18.665 19.000 0.005 0.000 0.814 235 A HN 0.215 nan 8.150 nan 0.000 0.444 236 V N -0.053 119.942 119.914 0.136 0.000 2.379 236 V HA -0.284 3.836 4.120 -0.000 0.000 0.245 236 V C 2.704 178.803 176.094 0.008 0.000 1.044 236 V CA 2.184 64.555 62.300 0.118 0.000 1.036 236 V CB -0.733 31.067 31.823 -0.039 0.000 0.664 236 V HN 0.787 nan 8.190 nan 0.000 0.453 237 Q N 0.162 119.931 119.800 -0.052 0.000 2.061 237 Q HA -0.248 4.092 4.340 -0.000 0.000 0.204 237 Q C 2.238 178.235 176.000 -0.004 0.000 0.984 237 Q CA 2.310 58.096 55.803 -0.028 0.000 0.846 237 Q CB -0.295 28.358 28.738 -0.142 0.000 0.902 237 Q HN 0.612 nan 8.270 nan 0.000 0.421 238 A N -0.032 122.734 122.820 -0.090 0.000 1.902 238 A HA -0.150 4.170 4.320 -0.000 0.000 0.217 238 A C 2.214 179.960 177.584 0.270 0.000 1.181 238 A CA 1.871 53.929 52.037 0.036 0.000 0.623 238 A CB -0.927 18.114 19.000 0.068 0.000 0.818 238 A HN 0.519 nan 8.150 nan 0.000 0.443 239 T N -1.452 113.352 114.554 0.416 0.000 2.833 239 T HA -0.158 4.192 4.350 -0.000 0.000 0.269 239 T C 1.731 176.606 174.700 0.293 0.000 1.054 239 T CA 1.569 64.015 62.100 0.576 0.000 1.135 239 T CB -0.413 68.929 68.868 0.789 0.000 0.869 239 T HN 0.604 nan 8.240 nan 0.000 0.466 240 Y N 0.373 120.626 120.300 -0.078 0.000 2.145 240 Y HA -0.175 4.375 4.550 -0.000 0.000 0.286 240 Y C 1.928 177.568 175.900 -0.434 0.000 1.145 240 Y CA 0.985 58.825 58.100 -0.433 0.000 1.148 240 Y CB -0.585 37.377 38.460 -0.830 0.000 0.981 240 Y HN 0.261 nan 8.280 nan 0.000 0.507 241 W N 0.044 121.086 121.300 -0.431 0.000 2.363 241 W HA -0.111 4.549 4.660 -0.000 0.000 0.296 241 W C 2.699 178.598 176.519 -1.032 0.000 1.212 241 W CA 1.426 58.161 57.345 -1.016 0.000 1.260 241 W CB -0.605 28.173 29.460 -1.137 0.000 1.131 241 W HN 0.164 nan 8.180 nan 0.000 0.530 242 A N 0.123 122.741 122.820 -0.335 0.000 1.933 242 A HA -0.272 4.047 4.320 -0.000 0.000 0.218 242 A C 1.576 178.998 177.584 -0.270 0.000 1.175 242 A CA 2.245 54.135 52.037 -0.245 0.000 0.628 242 A CB -1.011 17.410 19.000 -0.965 0.000 0.814 242 A HN 0.332 nan 8.150 nan 0.000 0.444 243 D N -1.284 118.945 120.400 -0.284 0.000 2.084 243 D HA -0.164 4.475 4.640 -0.000 0.000 0.196 243 D C 2.152 178.275 176.300 -0.295 0.000 0.985 243 D CA 1.447 55.297 54.000 -0.250 0.000 0.826 243 D CB -0.073 40.672 40.800 -0.092 0.000 0.978 243 D HN 0.313 nan 8.370 nan 0.000 0.456 244 Q N -0.271 119.259 119.800 -0.450 0.000 2.002 244 Q HA -0.165 4.175 4.340 -0.000 0.000 0.204 244 Q C 2.285 178.246 176.000 -0.065 0.000 0.988 244 Q CA 1.183 56.777 55.803 -0.348 0.000 0.843 244 Q CB -0.768 27.645 28.738 -0.543 0.000 0.908 244 Q HN 0.569 nan 8.270 nan 0.000 0.420 245 W N 0.373 121.666 121.300 -0.012 0.000 2.342 245 W HA -0.044 4.616 4.660 -0.000 0.000 0.297 245 W C 2.355 178.856 176.519 -0.030 0.000 1.213 245 W CA 0.868 58.242 57.345 0.048 0.000 1.251 245 W CB -1.192 28.359 29.460 0.152 0.000 1.136 245 W HN 0.205 nan 8.180 nan 0.000 0.526 246 A N 0.652 123.388 122.820 -0.140 0.000 1.877 246 A HA -0.206 4.114 4.320 -0.000 0.000 0.216 246 A C 2.059 179.507 177.584 -0.226 0.000 1.186 246 A CA 1.948 53.629 52.037 -0.593 0.000 0.620 246 A CB -0.760 17.677 19.000 -0.938 0.000 0.822 246 A HN 0.255 nan 8.150 nan 0.000 0.443 247 K N -0.123 120.184 120.400 -0.154 0.000 2.209 247 K HA -0.127 4.193 4.320 -0.000 0.000 0.204 247 K C 1.697 178.284 176.600 -0.021 0.000 1.048 247 K CA 1.403 57.638 56.287 -0.086 0.000 0.940 247 K CB -0.134 32.316 32.500 -0.084 0.000 0.729 247 K HN 0.616 nan 8.250 nan 0.000 0.451 248 E N 0.520 120.739 120.200 0.030 0.000 2.338 248 E HA -0.161 4.189 4.350 -0.000 0.000 0.197 248 E C 0.931 177.562 176.600 0.051 0.000 1.007 248 E CA 0.748 57.185 56.400 0.062 0.000 0.849 248 E CB 0.160 29.934 29.700 0.124 0.000 0.774 248 E HN 0.371 nan 8.360 nan 0.000 0.506 249 Q N -0.801 119.027 119.800 0.047 0.000 2.155 249 Q HA 0.186 4.525 4.340 -0.000 0.000 0.220 249 Q C 0.601 176.616 176.000 0.025 0.000 0.819 249 Q CA 0.181 56.016 55.803 0.053 0.000 1.032 249 Q CB 1.480 30.285 28.738 0.112 0.000 1.151 249 Q HN 0.306 nan 8.270 nan 0.000 0.487 250 G N 1.451 110.248 108.800 -0.005 0.000 2.187 250 G HA2 -0.270 3.690 3.960 -0.000 0.000 0.261 250 G HA3 -0.270 3.690 3.960 -0.000 0.000 0.261 250 G C 0.243 175.124 174.900 -0.032 0.000 1.000 250 G CA 0.520 45.609 45.100 -0.017 0.000 0.718 250 G HN 0.052 nan 8.290 nan 0.000 0.519 251 K N -0.206 120.155 120.400 -0.064 0.000 2.240 251 K HA 0.810 5.130 4.320 -0.000 0.000 0.237 251 K C 0.165 176.656 176.600 -0.182 0.000 1.027 251 K CA -0.064 56.165 56.287 -0.096 0.000 0.937 251 K CB 1.578 34.022 32.500 -0.093 0.000 1.171 251 K HN 0.441 nan 8.250 nan 0.000 0.479 252 S N -0.711 114.881 115.700 -0.180 0.000 2.536 252 S HA 0.435 4.905 4.470 -0.000 0.000 0.271 252 S C -0.722 173.789 174.600 -0.149 0.000 1.134 252 S CA -0.678 57.415 58.200 -0.178 0.000 0.897 252 S CB 1.033 64.170 63.200 -0.106 0.000 1.094 252 S HN 0.286 nan 8.310 nan 0.000 0.473 253 V N 2.046 121.872 119.914 -0.146 0.000 2.841 253 V HA 0.451 4.570 4.120 -0.000 0.000 0.363 253 V C 1.471 177.533 176.094 -0.054 0.000 1.330 253 V CA 0.362 62.648 62.300 -0.022 0.000 1.207 253 V CB -0.467 31.393 31.823 0.061 0.000 1.318 253 V HN 0.801 nan 8.190 nan 0.000 0.603 254 S N 2.319 117.959 115.700 -0.100 0.000 2.378 254 S HA -0.288 4.182 4.470 -0.000 0.000 0.229 254 S C 1.940 176.447 174.600 -0.154 0.000 1.052 254 S CA 3.141 61.257 58.200 -0.140 0.000 1.084 254 S CB -0.427 62.704 63.200 -0.116 0.000 0.950 254 S HN 0.802 nan 8.310 nan 0.000 0.440 255 T N 1.318 115.807 114.554 -0.109 0.000 2.684 255 T HA -0.078 4.271 4.350 -0.000 0.000 0.267 255 T C 2.140 176.709 174.700 -0.219 0.000 1.036 255 T CA 1.753 63.775 62.100 -0.130 0.000 1.148 255 T CB -0.683 68.143 68.868 -0.070 0.000 0.863 255 T HN 0.466 nan 8.240 nan 0.000 0.436 256 S N 0.712 116.294 115.700 -0.197 0.000 2.383 256 S HA -0.062 4.408 4.470 -0.000 0.000 0.227 256 S C 2.324 176.622 174.600 -0.504 0.000 1.026 256 S CA 0.649 58.591 58.200 -0.431 0.000 0.981 256 S CB -0.464 62.694 63.200 -0.070 0.000 0.818 256 S HN 0.280 nan 8.310 nan 0.000 0.472 257 V N 1.722 121.453 119.914 -0.304 0.000 2.392 257 V HA -0.168 3.952 4.120 -0.000 0.000 0.249 257 V C 2.567 178.377 176.094 -0.473 0.000 1.059 257 V CA 1.918 63.955 62.300 -0.439 0.000 1.051 257 V CB -1.448 30.029 31.823 -0.577 0.000 0.658 257 V HN 0.589 nan 8.190 nan 0.000 0.455 258 G N -0.307 108.261 108.800 -0.388 0.000 2.421 258 G HA2 -0.231 3.729 3.960 -0.000 0.000 0.216 258 G HA3 -0.231 3.729 3.960 -0.000 0.000 0.216 258 G C 1.659 176.354 174.900 -0.341 0.000 1.171 258 G CA 0.807 45.716 45.100 -0.317 0.000 0.775 258 G HN 0.472 nan 8.290 nan 0.000 0.543 259 K N 0.603 120.719 120.400 -0.473 0.000 2.026 259 K HA 0.024 4.344 4.320 -0.000 0.000 0.208 259 K C 2.942 179.321 176.600 -0.369 0.000 1.048 259 K CA 1.084 57.070 56.287 -0.503 0.000 0.929 259 K CB -0.251 31.777 32.500 -0.786 0.000 0.713 259 K HN 0.260 nan 8.250 nan 0.000 0.439 260 A N 0.885 123.389 122.820 -0.526 0.000 1.902 260 A HA -0.164 4.156 4.320 -0.000 0.000 0.217 260 A C 2.222 179.876 177.584 0.117 0.000 1.181 260 A CA 2.066 54.106 52.037 0.004 0.000 0.623 260 A CB -0.952 18.181 19.000 0.221 0.000 0.818 260 A HN 0.265 nan 8.150 nan 0.000 0.443 261 T N -0.537 114.014 114.554 -0.005 0.000 2.777 261 T HA -0.124 4.226 4.350 -0.000 0.000 0.266 261 T C 1.983 176.720 174.700 0.061 0.000 1.040 261 T CA 1.684 63.801 62.100 0.030 0.000 1.141 261 T CB -0.147 68.672 68.868 -0.081 0.000 0.868 261 T HN 0.620 nan 8.240 nan 0.000 0.444 262 K N 0.736 121.129 120.400 -0.012 0.000 2.057 262 K HA 0.006 4.326 4.320 -0.000 0.000 0.206 262 K C 2.406 179.131 176.600 0.207 0.000 1.050 262 K CA 1.113 57.361 56.287 -0.065 0.000 0.935 262 K CB -0.234 31.982 32.500 -0.473 0.000 0.715 262 K HN 0.273 nan 8.250 nan 0.000 0.439 263 M N -0.012 119.810 119.600 0.370 0.000 2.117 263 M HA -0.105 4.375 4.480 -0.000 0.000 0.262 263 M C 1.892 178.419 176.300 0.379 0.000 1.065 263 M CA 2.171 57.776 55.300 0.508 0.000 1.114 263 M CB -0.343 32.570 32.600 0.522 0.000 1.361 263 M HN 0.303 nan 8.290 nan 0.000 0.408 264 G N -0.444 108.517 108.800 0.268 0.000 2.443 264 G HA2 -0.238 3.722 3.960 -0.000 0.000 0.219 264 G HA3 -0.238 3.722 3.960 -0.000 0.000 0.219 264 G C 1.168 176.291 174.900 0.371 0.000 1.131 264 G CA 1.028 46.260 45.100 0.221 0.000 0.775 264 G HN 0.466 nan 8.290 nan 0.000 0.547 265 D N -0.220 120.334 120.400 0.257 0.000 2.103 265 D HA -0.073 4.567 4.640 -0.000 0.000 0.199 265 D C 1.933 178.231 176.300 -0.004 0.000 0.978 265 D CA 0.607 54.703 54.000 0.161 0.000 0.829 265 D CB -0.099 40.755 40.800 0.091 0.000 0.981 265 D HN 0.364 nan 8.370 nan 0.000 0.464 266 Y N 0.185 120.543 120.300 0.097 0.000 2.373 266 Y HA -0.038 4.512 4.550 -0.000 0.000 0.293 266 Y C 2.029 177.894 175.900 -0.058 0.000 1.129 266 Y CA 0.262 58.373 58.100 0.018 0.000 1.226 266 Y CB -0.235 38.270 38.460 0.074 0.000 1.000 266 Y HN -0.004 nan 8.280 nan 0.000 0.549 267 L N 0.640 122.006 121.223 0.238 0.000 2.349 267 L HA -0.167 4.173 4.340 -0.000 0.000 0.220 267 L C 1.950 178.683 176.870 -0.230 0.000 1.130 267 L CA 1.430 56.402 54.840 0.220 0.000 0.791 267 L CB -0.438 41.888 42.059 0.444 0.000 0.918 267 L HN 0.069 nan 8.230 nan 0.000 0.444 268 R N -2.111 118.087 120.500 -0.503 0.000 2.241 268 R HA -0.183 4.157 4.340 -0.000 0.000 0.224 268 R C 1.737 177.625 176.300 -0.687 0.000 1.101 268 R CA 1.068 56.461 56.100 -1.180 0.000 0.995 268 R CB -0.414 29.424 30.300 -0.769 0.000 0.870 268 R HN 0.364 nan 8.270 nan 0.000 0.463 269 Y N 0.714 120.739 120.300 -0.458 0.000 2.483 269 Y HA -0.180 4.369 4.550 -0.000 0.000 0.291 269 Y C 2.529 178.363 175.900 -0.110 0.000 1.143 269 Y CA 1.444 59.355 58.100 -0.315 0.000 1.289 269 Y CB -0.101 37.905 38.460 -0.757 0.000 0.983 269 Y HN 0.108 nan 8.280 nan 0.000 0.556 270 S N -1.472 114.239 115.700 0.017 0.000 2.522 270 S HA -0.082 4.388 4.470 -0.000 0.000 0.227 270 S C 1.515 176.252 174.600 0.228 0.000 0.986 270 S CA 0.278 58.620 58.200 0.236 0.000 0.929 270 S CB -0.752 62.656 63.200 0.346 0.000 0.769 270 S HN 0.213 nan 8.310 nan 0.000 0.529 271 F N 1.376 121.208 119.950 -0.197 0.000 2.661 271 F HA 0.419 4.946 4.527 -0.000 0.000 0.298 271 F C 0.358 175.361 175.800 -1.328 0.000 1.137 271 F CA -1.463 56.122 58.000 -0.691 0.000 1.454 271 F CB -0.968 37.517 39.000 -0.859 0.000 1.103 271 F HN 0.152 nan 8.300 nan 0.000 0.577 272 F N -0.288 119.364 119.950 -0.497 0.000 2.470 272 F HA 0.292 4.818 4.527 -0.000 0.000 0.329 272 F C 0.547 176.050 175.800 -0.496 0.000 1.072 272 F CA -1.903 55.720 58.000 -0.629 0.000 0.989 272 F CB 0.411 38.986 39.000 -0.708 0.000 1.193 272 F HN -0.317 nan 8.300 nan 0.000 0.481 273 D N 1.453 121.725 120.400 -0.214 0.000 2.472 273 D HA 0.004 4.644 4.640 -0.000 0.000 0.237 273 D C 1.280 177.468 176.300 -0.186 0.000 1.141 273 D CA 0.235 54.201 54.000 -0.057 0.000 0.875 273 D CB 0.889 41.728 40.800 0.065 0.000 1.192 273 D HN 0.587 nan 8.370 nan 0.000 0.450 274 K N 2.089 122.419 120.400 -0.116 0.000 2.032 274 K HA -0.267 4.053 4.320 -0.000 0.000 0.218 274 K C 0.419 176.881 176.600 -0.230 0.000 1.054 274 K CA 1.587 57.736 56.287 -0.231 0.000 0.941 274 K CB -0.178 32.120 32.500 -0.336 0.000 0.720 274 K HN 0.605 nan 8.250 nan 0.000 0.449 275 Y N -0.551 119.931 120.300 0.303 0.000 2.756 275 Y HA 0.233 4.783 4.550 -0.000 0.000 0.300 275 Y C -0.769 175.393 175.900 0.436 0.000 1.113 275 Y CA -0.693 57.656 58.100 0.415 0.000 1.291 275 Y CB -0.204 38.517 38.460 0.435 0.000 1.175 275 Y HN 0.032 nan 8.280 nan 0.000 0.534 276 F N -0.160 119.937 119.950 0.246 0.000 3.004 276 F HA -0.309 4.217 4.527 -0.000 0.000 0.264 276 F C 0.538 176.402 175.800 0.108 0.000 0.979 276 F CA 0.092 58.193 58.000 0.168 0.000 0.896 276 F CB -1.135 37.930 39.000 0.108 0.000 0.813 276 F HN 0.081 nan 8.300 nan 0.000 0.804 277 R N 0.770 121.372 120.500 0.170 0.000 2.500 277 R HA 0.398 4.738 4.340 -0.000 0.000 0.277 277 R C 0.572 176.908 176.300 0.060 0.000 1.026 277 R CA -0.928 55.187 56.100 0.025 0.000 1.058 277 R CB 0.751 30.919 30.300 -0.219 0.000 1.078 277 R HN 0.260 nan 8.270 nan 0.000 0.509 278 K N 1.837 122.258 120.400 0.035 0.000 2.448 278 K HA 0.085 4.405 4.320 -0.000 0.000 0.278 278 K C 0.320 176.956 176.600 0.060 0.000 1.009 278 K CA -0.080 56.237 56.287 0.050 0.000 0.995 278 K CB 0.379 32.902 32.500 0.037 0.000 0.917 278 K HN 0.269 nan 8.250 nan 0.000 0.481 279 I N 2.600 123.206 120.570 0.061 0.000 2.587 279 I HA -0.028 4.141 4.170 -0.000 0.000 0.284 279 I C 1.526 177.693 176.117 0.083 0.000 1.134 279 I CA 0.940 62.287 61.300 0.078 0.000 1.410 279 I CB -0.345 37.686 38.000 0.051 0.000 1.392 279 I HN 1.051 nan 8.210 nan 0.000 0.545 280 G N 5.794 114.653 108.800 0.099 0.000 2.195 280 G HA2 -0.248 3.712 3.960 -0.000 0.000 0.246 280 G HA3 -0.248 3.712 3.960 -0.000 0.000 0.246 280 G C 0.338 175.276 174.900 0.064 0.000 0.984 280 G CA -0.223 44.926 45.100 0.082 0.000 0.633 280 G HN 0.604 nan 8.290 nan 0.000 0.525 281 Q N -0.210 119.626 119.800 0.061 0.000 3.449 281 Q HA 0.193 4.533 4.340 -0.000 0.000 0.272 281 Q C -1.898 174.115 176.000 0.021 0.000 0.787 281 Q CA -1.066 54.759 55.803 0.037 0.000 0.904 281 Q CB 2.079 30.830 28.738 0.021 0.000 1.536 281 Q HN 0.326 nan 8.270 nan 0.000 0.387 282 P HA -0.237 nan 4.420 nan 0.000 0.222 282 P C 1.160 178.353 177.300 -0.178 0.000 1.142 282 P CA 1.513 64.611 63.100 -0.003 0.000 0.788 282 P CB 0.283 32.145 31.700 0.270 0.000 0.767 283 S N -2.177 113.474 115.700 -0.082 0.000 2.489 283 S HA -0.037 4.433 4.470 -0.000 0.000 0.228 283 S C 1.067 175.589 174.600 -0.129 0.000 0.995 283 S CA 0.048 58.182 58.200 -0.109 0.000 0.934 283 S CB -0.602 62.571 63.200 -0.045 0.000 0.771 283 S HN 0.254 nan 8.310 nan 0.000 0.522 284 Q N 0.863 120.603 119.800 -0.101 0.000 2.245 284 Q HA 0.702 5.042 4.340 -0.000 0.000 0.256 284 Q C -0.721 175.234 176.000 -0.075 0.000 0.942 284 Q CA -0.664 55.094 55.803 -0.075 0.000 0.896 284 Q CB 1.809 30.526 28.738 -0.035 0.000 1.272 284 Q HN 0.412 nan 8.270 nan 0.000 0.442 285 A N 1.420 124.208 122.820 -0.053 0.000 2.401 285 A HA 0.547 4.867 4.320 -0.000 0.000 0.259 285 A C 0.443 178.039 177.584 0.020 0.000 1.103 285 A CA 0.096 52.123 52.037 -0.017 0.000 0.789 285 A CB 0.227 19.217 19.000 -0.016 0.000 1.035 285 A HN 0.763 nan 8.150 nan 0.000 0.491 286 G N 0.183 109.024 108.800 0.069 0.000 2.606 286 G HA2 0.411 4.371 3.960 -0.000 0.000 0.252 286 G HA3 0.411 4.371 3.960 -0.000 0.000 0.252 286 G C 0.722 175.662 174.900 0.066 0.000 1.206 286 G CA 0.442 45.595 45.100 0.089 0.000 0.861 286 G HN 1.224 nan 8.290 nan 0.000 0.561 287 T N -2.563 112.030 114.554 0.065 0.000 3.174 287 T HA 0.569 4.919 4.350 -0.000 0.000 0.269 287 T C 1.053 175.782 174.700 0.048 0.000 1.017 287 T CA 0.708 62.832 62.100 0.040 0.000 0.899 287 T CB 0.137 69.028 68.868 0.037 0.000 1.077 287 T HN 1.858 nan 8.240 nan 0.000 0.552 288 G N 1.099 109.943 108.800 0.073 0.000 2.174 288 G HA2 -0.042 3.917 3.960 -0.000 0.000 0.070 288 G HA3 -0.042 3.917 3.960 -0.000 0.000 0.070 288 G C -0.200 174.787 174.900 0.144 0.000 1.120 288 G CA -0.311 44.819 45.100 0.050 0.000 1.194 288 G HN 0.107 nan 8.290 nan 0.000 0.435 289 Y N 2.950 123.365 120.300 0.192 0.000 2.616 289 Y HA 0.055 4.604 4.550 -0.000 0.000 0.296 289 Y C 2.561 178.485 175.900 0.041 0.000 1.154 289 Y CA 1.636 59.829 58.100 0.154 0.000 1.325 289 Y CB 0.107 38.646 38.460 0.131 0.000 1.007 289 Y HN 0.488 nan 8.280 nan 0.000 0.542 290 D N -0.763 119.756 120.400 0.198 0.000 2.392 290 D HA -0.064 4.576 4.640 -0.000 0.000 0.228 290 D C 1.405 177.750 176.300 0.074 0.000 1.003 290 D CA 0.901 54.971 54.000 0.117 0.000 0.917 290 D CB -0.207 40.653 40.800 0.099 0.000 0.890 290 D HN 0.238 nan 8.370 nan 0.000 0.532 291 A N -0.405 122.476 122.820 0.101 0.000 2.465 291 A HA 0.627 4.947 4.320 -0.000 0.000 0.255 291 A C 0.799 178.309 177.584 -0.125 0.000 1.274 291 A CA -0.056 52.035 52.037 0.089 0.000 0.920 291 A CB 0.135 19.294 19.000 0.264 0.000 1.033 291 A HN 0.294 nan 8.150 nan 0.000 0.516 292 A N 0.225 122.792 122.820 -0.421 0.000 2.271 292 A HA 0.570 4.889 4.320 -0.000 0.000 0.317 292 A C 0.437 177.470 177.584 -0.917 0.000 1.245 292 A CA -0.385 50.980 52.037 -1.121 0.000 0.857 292 A CB 0.073 18.038 19.000 -1.726 0.000 1.175 292 A HN 0.643 nan 8.150 nan 0.000 0.512 293 H N 0.014 118.730 119.070 -0.590 0.000 2.563 293 H HA 0.187 4.743 4.556 -0.000 0.000 0.264 293 H C -0.258 174.850 175.328 -0.366 0.000 0.957 293 H CA 0.322 56.147 56.048 -0.371 0.000 1.173 293 H CB -0.540 29.075 29.762 -0.245 0.000 1.420 293 H HN 0.710 nan 8.280 nan 0.000 0.551 294 Y N -0.747 119.232 120.300 -0.535 0.000 4.409 294 Y HA -0.228 4.322 4.550 -0.000 0.000 0.228 294 Y C -0.315 175.143 175.900 -0.736 0.000 1.108 294 Y CA 0.284 57.858 58.100 -0.877 0.000 1.955 294 Y CB -2.216 35.810 38.460 -0.723 0.000 1.615 294 Y HN 0.263 nan 8.280 nan 0.000 0.665 295 L N -0.107 121.096 121.223 -0.033 0.000 2.313 295 L HA 0.522 4.862 4.340 -0.000 0.000 0.268 295 L C 0.429 177.415 176.870 0.192 0.000 1.010 295 L CA -1.243 53.557 54.840 -0.067 0.000 0.814 295 L CB 1.328 43.176 42.059 -0.352 0.000 1.304 295 L HN -0.081 nan 8.230 nan 0.000 0.441 296 L N 1.754 123.100 121.223 0.204 0.000 2.334 296 L HA 0.178 4.518 4.340 -0.000 0.000 0.286 296 L C 0.641 177.652 176.870 0.234 0.000 1.108 296 L CA -0.232 54.809 54.840 0.335 0.000 0.875 296 L CB 0.484 42.760 42.059 0.361 0.000 1.246 296 L HN 0.733 nan 8.230 nan 0.000 0.439 297 S N 1.863 117.700 115.700 0.227 0.000 2.626 297 S HA 0.020 4.490 4.470 -0.000 0.000 0.257 297 S C 1.010 175.663 174.600 0.088 0.000 1.288 297 S CA -0.622 57.622 58.200 0.073 0.000 0.980 297 S CB 0.669 63.902 63.200 0.054 0.000 0.975 297 S HN 0.734 nan 8.310 nan 0.000 0.577 298 W N 1.408 122.543 121.300 -0.275 0.000 2.387 298 W HA -0.014 4.646 4.660 -0.000 0.000 0.272 298 W C -0.048 176.511 176.519 0.067 0.000 1.224 298 W CA 1.704 58.865 57.345 -0.306 0.000 1.210 298 W CB -0.246 28.990 29.460 -0.374 0.000 1.125 298 W HN 0.848 nan 8.180 nan 0.000 0.572 299 Y N -2.888 117.553 120.300 0.235 0.000 3.010 299 Y HA 0.351 4.901 4.550 -0.000 0.000 0.399 299 Y C -1.851 174.242 175.900 0.322 0.000 1.189 299 Y CA -2.456 55.764 58.100 0.200 0.000 1.175 299 Y CB -0.466 38.075 38.460 0.133 0.000 1.619 299 Y HN -0.005 nan 8.280 nan 0.000 0.459 300 Y N 0.088 120.752 120.300 0.606 0.000 2.544 300 Y HA 1.041 5.591 4.550 -0.000 0.000 0.342 300 Y C -1.264 174.971 175.900 0.558 0.000 1.062 300 Y CA -1.354 57.053 58.100 0.511 0.000 1.023 300 Y CB 1.642 40.313 38.460 0.352 0.000 1.308 300 Y HN 1.338 nan 8.280 nan 0.000 0.457 301 A N 2.597 125.818 122.820 0.669 0.000 2.556 301 A HA 0.899 5.219 4.320 -0.000 0.000 0.294 301 A C -2.000 175.846 177.584 0.437 0.000 1.091 301 A CA -0.508 51.832 52.037 0.504 0.000 0.704 301 A CB 1.307 20.534 19.000 0.377 0.000 1.300 301 A HN 1.404 nan 8.150 nan 0.000 0.406 302 W N -0.131 120.973 121.300 -0.327 0.000 3.137 302 W HA 0.777 5.437 4.660 -0.000 0.000 0.324 302 W C -0.280 175.495 176.519 -1.240 0.000 1.253 302 W CA -0.315 56.459 57.345 -0.952 0.000 1.183 302 W CB 0.840 30.027 29.460 -0.455 0.000 1.424 302 W HN 1.465 nan 8.180 nan 0.000 0.566 303 G N 0.001 107.712 108.800 -1.816 0.000 2.550 303 G HA2 0.748 4.707 3.960 -0.000 0.000 0.293 303 G HA3 0.748 4.707 3.960 -0.000 0.000 0.293 303 G C -1.116 172.884 174.900 -1.500 0.000 1.402 303 G CA -0.134 44.086 45.100 -1.467 0.000 0.784 303 G HN 1.586 nan 8.290 nan 0.000 0.482 304 G N -1.936 105.649 108.800 -2.025 0.000 2.550 304 G HA2 0.702 4.661 3.960 -0.000 0.000 0.293 304 G HA3 0.702 4.661 3.960 -0.000 0.000 0.293 304 G C -0.205 173.571 174.900 -1.873 0.000 1.402 304 G CA 0.341 44.401 45.100 -1.734 0.000 0.784 304 G HN 1.409 nan 8.290 nan 0.000 0.482 305 G N -1.271 106.376 108.800 -1.923 0.000 2.503 305 G HA2 0.496 4.455 3.960 -0.000 0.000 0.257 305 G HA3 0.496 4.455 3.960 -0.000 0.000 0.257 305 G C 0.593 175.268 174.900 -0.375 0.000 1.214 305 G CA -0.473 43.990 45.100 -1.062 0.000 0.839 305 G HN 0.515 nan 8.290 nan 0.000 0.559 306 I N 0.142 120.582 120.570 -0.216 0.000 2.947 306 I HA 0.060 4.230 4.170 -0.000 0.000 0.263 306 I C 1.851 177.953 176.117 -0.024 0.000 1.130 306 I CA 0.624 61.820 61.300 -0.173 0.000 1.448 306 I CB 0.166 37.932 38.000 -0.389 0.000 1.222 306 I HN 0.598 nan 8.210 nan 0.000 0.453 307 D N 0.012 120.417 120.400 0.007 0.000 2.354 307 D HA -0.004 4.636 4.640 -0.000 0.000 0.209 307 D C 0.564 176.924 176.300 0.100 0.000 1.015 307 D CA 0.208 54.241 54.000 0.055 0.000 0.867 307 D CB 0.043 40.865 40.800 0.038 0.000 0.933 307 D HN 0.247 nan 8.370 nan 0.000 0.520 308 S N -0.960 114.829 115.700 0.149 0.000 2.564 308 S HA 0.562 5.032 4.470 -0.000 0.000 0.274 308 S C -0.324 174.393 174.600 0.196 0.000 1.124 308 S CA -0.894 57.443 58.200 0.229 0.000 0.869 308 S CB 1.347 64.755 63.200 0.347 0.000 1.105 308 S HN 0.161 nan 8.310 nan 0.000 0.472 309 T N 1.079 115.761 114.554 0.214 0.000 2.729 309 T HA 0.657 5.007 4.350 -0.000 0.000 0.296 309 T C -0.287 174.591 174.700 0.296 0.000 0.928 309 T CA -0.539 61.646 62.100 0.141 0.000 1.045 309 T CB -0.474 68.469 68.868 0.126 0.000 0.902 309 T HN 1.065 nan 8.240 nan 0.000 0.500 310 W N 1.083 122.438 121.300 0.092 0.000 3.189 310 W HA 0.533 5.193 4.660 -0.000 0.000 0.314 310 W C -1.675 174.914 176.519 0.116 0.000 1.204 310 W CA -0.846 56.561 57.345 0.103 0.000 1.171 310 W CB 0.174 29.686 29.460 0.086 0.000 1.394 310 W HN 1.025 nan 8.180 nan 0.000 0.568 311 S N 0.473 116.390 115.700 0.363 0.000 2.611 311 S HA 0.838 5.307 4.470 -0.000 0.000 0.268 311 S C -1.336 173.569 174.600 0.510 0.000 1.156 311 S CA -0.784 57.523 58.200 0.178 0.000 0.817 311 S CB 2.375 65.598 63.200 0.037 0.000 1.122 311 S HN 1.292 nan 8.310 nan 0.000 0.466 312 W N -0.097 121.402 121.300 0.331 0.000 3.118 312 W HA 0.815 5.475 4.660 -0.000 0.000 0.328 312 W C -2.372 174.346 176.519 0.333 0.000 1.239 312 W CA -1.319 56.274 57.345 0.413 0.000 1.176 312 W CB 0.453 30.121 29.460 0.347 0.000 1.433 312 W HN 0.760 nan 8.180 nan 0.000 0.562 313 I N 3.133 124.056 120.570 0.588 0.000 2.656 313 I HA 0.511 4.681 4.170 -0.000 0.000 0.292 313 I C -0.426 176.043 176.117 0.588 0.000 1.144 313 I CA -1.186 60.302 61.300 0.313 0.000 1.038 313 I CB 2.509 40.399 38.000 -0.185 0.000 1.244 313 I HN 0.478 nan 8.210 nan 0.000 0.420 314 I N 0.900 121.803 120.570 0.554 0.000 2.865 314 I HA 0.891 5.061 4.170 -0.000 0.000 0.302 314 I C -0.003 176.324 176.117 0.350 0.000 1.140 314 I CA -0.510 61.061 61.300 0.452 0.000 1.021 314 I CB 2.131 40.338 38.000 0.344 0.000 1.233 314 I HN 0.581 nan 8.210 nan 0.000 0.427 315 G N 1.862 110.732 108.800 0.116 0.000 2.882 315 G HA2 0.623 4.583 3.960 -0.000 0.000 0.164 315 G HA3 0.623 4.583 3.960 -0.000 0.000 0.164 315 G C -0.838 174.058 174.900 -0.007 0.000 1.429 315 G CA -0.440 44.720 45.100 0.100 0.000 1.059 315 G HN 0.764 nan 8.290 nan 0.000 0.581 316 S N -2.416 113.206 115.700 -0.131 0.000 2.533 316 S HA 0.488 4.958 4.470 -0.000 0.000 0.271 316 S C 0.371 174.833 174.600 -0.229 0.000 1.143 316 S CA -0.135 57.841 58.200 -0.374 0.000 0.891 316 S CB 1.678 64.438 63.200 -0.733 0.000 1.105 316 S HN 0.344 nan 8.310 nan 0.000 0.468 317 S N 1.988 117.431 115.700 -0.429 0.000 2.503 317 S HA 0.171 4.640 4.470 -0.000 0.000 0.217 317 S C 0.079 174.452 174.600 -0.379 0.000 0.999 317 S CA 0.114 58.111 58.200 -0.338 0.000 0.914 317 S CB -0.173 62.807 63.200 -0.366 0.000 0.782 317 S HN 0.752 nan 8.310 nan 0.000 0.520 318 H N 2.715 121.658 119.070 -0.213 0.000 2.527 318 H HA 0.442 4.998 4.556 -0.000 0.000 0.321 318 H C -0.262 174.942 175.328 -0.206 0.000 1.087 318 H CA -0.374 55.536 56.048 -0.229 0.000 1.337 318 H CB 0.291 29.866 29.762 -0.312 0.000 1.440 318 H HN 0.152 nan 8.280 nan 0.000 0.490 319 N N 2.219 120.884 118.700 -0.058 0.000 2.354 319 N HA 0.091 4.831 4.740 -0.000 0.000 0.287 319 N C -0.806 174.794 175.510 0.150 0.000 1.016 319 N CA -0.470 52.532 53.050 -0.080 0.000 0.871 319 N CB 2.349 40.593 38.487 -0.405 0.000 1.299 319 N HN 0.587 nan 8.380 nan 0.000 0.482 320 H N 2.151 121.279 119.070 0.096 0.000 2.492 320 H HA 0.142 4.697 4.556 -0.000 0.000 0.345 320 H C 0.479 175.942 175.328 0.224 0.000 1.136 320 H CA -0.667 55.474 56.048 0.155 0.000 1.202 320 H CB 1.147 30.976 29.762 0.112 0.000 1.524 320 H HN 0.556 nan 8.280 nan 0.000 0.506 321 F N 2.930 123.048 119.950 0.278 0.000 2.293 321 F HA 0.103 4.630 4.527 -0.000 0.000 0.300 321 F C 1.765 177.716 175.800 0.252 0.000 1.086 321 F CA 1.146 59.200 58.000 0.090 0.000 1.375 321 F CB -0.608 38.215 39.000 -0.295 0.000 1.045 321 F HN 0.521 nan 8.300 nan 0.000 0.516 322 G N -0.886 107.534 108.800 -0.634 0.000 2.498 322 G HA2 -0.242 3.718 3.960 -0.000 0.000 0.219 322 G HA3 -0.242 3.718 3.960 -0.000 0.000 0.219 322 G C 1.092 175.978 174.900 -0.024 0.000 1.119 322 G CA 0.646 45.358 45.100 -0.648 0.000 0.766 322 G HN 0.475 nan 8.290 nan 0.000 0.552 323 Y N 0.446 120.665 120.300 -0.136 0.000 2.510 323 Y HA 0.199 4.749 4.550 -0.000 0.000 0.273 323 Y C 1.456 177.373 175.900 0.028 0.000 1.119 323 Y CA -0.558 57.502 58.100 -0.066 0.000 1.286 323 Y CB 0.007 38.424 38.460 -0.071 0.000 1.061 323 Y HN 0.111 nan 8.280 nan 0.000 0.542 324 Q N 0.927 120.843 119.800 0.194 0.000 2.432 324 Q HA 0.021 4.361 4.340 -0.000 0.000 0.264 324 Q C -0.086 176.073 176.000 0.266 0.000 1.035 324 Q CA 0.433 56.366 55.803 0.216 0.000 0.908 324 Q CB 0.371 29.174 28.738 0.109 0.000 1.280 324 Q HN 0.163 nan 8.270 nan 0.000 0.455 325 N N 1.374 120.253 118.700 0.299 0.000 2.751 325 N HA 0.203 4.943 4.740 -0.000 0.000 0.238 325 N C -2.417 173.258 175.510 0.275 0.000 1.351 325 N CA -1.396 51.805 53.050 0.251 0.000 0.751 325 N CB 1.143 39.725 38.487 0.158 0.000 1.342 325 N HN 0.042 nan 8.380 nan 0.000 0.540 326 P HA -0.043 nan 4.420 nan 0.000 0.218 326 P C 1.240 178.657 177.300 0.194 0.000 1.148 326 P CA 0.684 63.931 63.100 0.245 0.000 0.822 326 P CB 0.162 31.975 31.700 0.188 0.000 0.784 327 F N 0.791 120.761 119.950 0.033 0.000 2.113 327 F HA -0.097 4.430 4.527 -0.000 0.000 0.297 327 F C 2.257 178.012 175.800 -0.076 0.000 1.103 327 F CA 1.486 59.474 58.000 -0.021 0.000 1.248 327 F CB -0.862 38.090 39.000 -0.080 0.000 0.999 327 F HN -0.146 nan 8.300 nan 0.000 0.475 328 A N 0.210 123.012 122.820 -0.031 0.000 1.940 328 A HA -0.097 4.223 4.320 -0.000 0.000 0.219 328 A C 2.359 179.679 177.584 -0.439 0.000 1.176 328 A CA 1.792 53.663 52.037 -0.277 0.000 0.631 328 A CB -1.508 17.377 19.000 -0.192 0.000 0.814 328 A HN 0.481 nan 8.150 nan 0.000 0.446 329 A N -1.613 121.113 122.820 -0.157 0.000 1.930 329 A HA -0.110 4.209 4.320 -0.000 0.000 0.217 329 A C 1.961 179.499 177.584 -0.077 0.000 1.175 329 A CA 1.480 53.533 52.037 0.027 0.000 0.627 329 A CB -0.839 18.406 19.000 0.408 0.000 0.815 329 A HN 0.876 nan 8.150 nan 0.000 0.443 330 W N 0.708 121.823 121.300 -0.307 0.000 2.358 330 W HA -0.159 4.501 4.660 -0.000 0.000 0.303 330 W C 1.882 178.082 176.519 -0.533 0.000 1.208 330 W CA 2.102 59.218 57.345 -0.381 0.000 1.274 330 W CB -0.412 28.764 29.460 -0.473 0.000 1.138 330 W HN 0.093 nan 8.180 nan 0.000 0.515 331 V N 1.395 120.778 119.914 -0.885 0.000 2.237 331 V HA -0.331 3.789 4.120 -0.000 0.000 0.245 331 V C 2.366 177.988 176.094 -0.786 0.000 1.046 331 V CA 2.225 63.825 62.300 -1.167 0.000 1.007 331 V CB -1.162 29.916 31.823 -1.242 0.000 0.638 331 V HN 0.209 nan 8.190 nan 0.000 0.445 332 L N 0.818 121.663 121.223 -0.631 0.000 2.353 332 L HA -0.100 4.240 4.340 -0.000 0.000 0.220 332 L C 2.275 178.992 176.870 -0.256 0.000 1.133 332 L CA 1.511 56.082 54.840 -0.448 0.000 0.798 332 L CB -0.490 41.088 42.059 -0.802 0.000 0.922 332 L HN 0.567 nan 8.230 nan 0.000 0.445 333 S N -3.027 112.510 115.700 -0.272 0.000 2.506 333 S HA -0.013 4.457 4.470 -0.000 0.000 0.219 333 S C 1.643 176.090 174.600 -0.254 0.000 1.031 333 S CA 0.387 58.500 58.200 -0.146 0.000 0.911 333 S CB 0.123 63.308 63.200 -0.025 0.000 0.812 333 S HN 0.434 nan 8.310 nan 0.000 0.497 334 T N -2.147 112.115 114.554 -0.486 0.000 2.955 334 T HA 0.224 4.574 4.350 -0.000 0.000 0.251 334 T C 0.139 174.552 174.700 -0.479 0.000 1.002 334 T CA -0.088 61.712 62.100 -0.501 0.000 0.970 334 T CB -0.173 68.276 68.868 -0.698 0.000 1.091 334 T HN 0.233 nan 8.240 nan 0.000 0.495 335 D N 1.350 121.422 120.400 -0.548 0.000 2.295 335 D HA 0.503 5.143 4.640 -0.000 0.000 0.248 335 D C 1.298 177.511 176.300 -0.144 0.000 1.154 335 D CA 0.061 53.860 54.000 -0.335 0.000 0.857 335 D CB 1.839 42.442 40.800 -0.327 0.000 1.117 335 D HN 0.260 nan 8.370 nan 0.000 0.468 336 A N 4.777 127.531 122.820 -0.109 0.000 2.019 336 A HA -0.195 4.124 4.320 -0.000 0.000 0.219 336 A C 1.796 179.335 177.584 -0.075 0.000 1.164 336 A CA 0.979 52.966 52.037 -0.084 0.000 0.644 336 A CB -0.159 18.794 19.000 -0.078 0.000 0.805 336 A HN 0.636 nan 8.150 nan 0.000 0.449 337 N N -1.274 117.396 118.700 -0.050 0.000 2.396 337 N HA -0.023 4.717 4.740 -0.000 0.000 0.180 337 N C 0.030 175.369 175.510 -0.284 0.000 1.028 337 N CA 0.937 53.899 53.050 -0.146 0.000 0.893 337 N CB -0.131 38.273 38.487 -0.138 0.000 0.967 337 N HN 0.504 nan 8.380 nan 0.000 0.440 338 F N 0.894 120.747 119.950 -0.161 0.000 2.772 338 F HA 0.268 4.795 4.527 -0.000 0.000 0.302 338 F C 0.758 176.459 175.800 -0.166 0.000 1.136 338 F CA -0.482 57.417 58.000 -0.169 0.000 1.322 338 F CB 0.225 39.097 39.000 -0.214 0.000 0.967 338 F HN -0.324 nan 8.300 nan 0.000 0.513 339 K N 2.726 123.109 120.400 -0.028 0.000 2.349 339 K HA 0.207 4.526 4.320 -0.000 0.000 0.289 339 K C -2.467 174.121 176.600 -0.021 0.000 1.064 339 K CA -1.696 54.569 56.287 -0.036 0.000 0.947 339 K CB 0.540 33.006 32.500 -0.057 0.000 1.007 339 K HN -0.053 nan 8.250 nan 0.000 0.478 340 P HA -0.004 nan 4.420 nan 0.000 0.266 340 P C -0.397 176.905 177.300 0.004 0.000 1.195 340 P CA 0.016 63.148 63.100 0.053 0.000 0.768 340 P CB 0.644 32.414 31.700 0.117 0.000 0.838 341 K N 0.546 120.936 120.400 -0.015 0.000 2.365 341 K HA -0.007 4.313 4.320 -0.000 0.000 0.199 341 K C 1.005 177.491 176.600 -0.190 0.000 1.045 341 K CA 0.558 56.762 56.287 -0.138 0.000 0.962 341 K CB -0.192 32.159 32.500 -0.249 0.000 0.759 341 K HN 0.579 nan 8.250 nan 0.000 0.469 342 S N 0.555 116.163 115.700 -0.154 0.000 2.584 342 S HA -0.004 4.466 4.470 -0.000 0.000 0.270 342 S C 1.426 175.982 174.600 -0.074 0.000 1.346 342 S CA -0.178 57.936 58.200 -0.142 0.000 1.018 342 S CB 1.541 64.684 63.200 -0.095 0.000 0.899 342 S HN 0.253 nan 8.310 nan 0.000 0.542 343 S N 1.619 117.281 115.700 -0.063 0.000 2.370 343 S HA -0.176 4.293 4.470 -0.000 0.000 0.226 343 S C 1.066 175.663 174.600 -0.006 0.000 1.033 343 S CA 1.303 59.482 58.200 -0.035 0.000 1.011 343 S CB -0.960 62.224 63.200 -0.027 0.000 0.852 343 S HN 0.858 nan 8.310 nan 0.000 0.457 344 N N 0.841 119.554 118.700 0.023 0.000 2.203 344 N HA 0.223 4.963 4.740 -0.000 0.000 0.207 344 N C 1.570 177.126 175.510 0.078 0.000 1.130 344 N CA 0.293 53.371 53.050 0.047 0.000 0.861 344 N CB 0.240 38.783 38.487 0.093 0.000 1.005 344 N HN 0.535 nan 8.380 nan 0.000 0.507 345 G N 1.796 110.646 108.800 0.084 0.000 2.545 345 G HA2 -0.321 3.638 3.960 -0.000 0.000 0.217 345 G HA3 -0.321 3.638 3.960 -0.000 0.000 0.217 345 G C 1.624 176.683 174.900 0.264 0.000 1.218 345 G CA 1.164 46.367 45.100 0.172 0.000 0.787 345 G HN 0.330 nan 8.290 nan 0.000 0.571 346 A N 1.054 123.969 122.820 0.158 0.000 1.883 346 A HA -0.083 4.237 4.320 -0.000 0.000 0.217 346 A C 2.783 180.437 177.584 0.116 0.000 1.186 346 A CA 3.061 55.177 52.037 0.130 0.000 0.624 346 A CB -0.904 18.111 19.000 0.027 0.000 0.822 346 A HN 0.858 nan 8.150 nan 0.000 0.444 347 S N -0.071 115.658 115.700 0.049 0.000 2.382 347 S HA -0.174 4.296 4.470 -0.000 0.000 0.228 347 S C 1.433 176.012 174.600 -0.035 0.000 1.027 347 S CA 1.394 59.587 58.200 -0.013 0.000 0.991 347 S CB -0.485 62.682 63.200 -0.054 0.000 0.823 347 S HN 0.520 nan 8.310 nan 0.000 0.469 348 D N 0.697 121.111 120.400 0.024 0.000 2.144 348 D HA -0.017 4.623 4.640 -0.000 0.000 0.200 348 D C 1.367 177.663 176.300 -0.007 0.000 0.978 348 D CA 0.842 54.853 54.000 0.019 0.000 0.833 348 D CB -0.393 40.513 40.800 0.176 0.000 0.961 348 D HN 0.604 nan 8.370 nan 0.000 0.470 349 W N 1.541 122.930 121.300 0.149 0.000 2.425 349 W HA -0.003 4.657 4.660 -0.000 0.000 0.277 349 W C 2.463 178.968 176.519 -0.024 0.000 1.231 349 W CA 0.876 58.298 57.345 0.129 0.000 1.248 349 W CB -0.052 29.471 29.460 0.105 0.000 1.117 349 W HN -0.063 nan 8.180 nan 0.000 0.568 350 A N 0.485 123.378 122.820 0.121 0.000 1.898 350 A HA -0.184 4.136 4.320 -0.000 0.000 0.216 350 A C 1.895 179.425 177.584 -0.090 0.000 1.181 350 A CA 1.561 53.607 52.037 0.014 0.000 0.620 350 A CB -0.507 18.475 19.000 -0.030 0.000 0.819 350 A HN 0.259 nan 8.150 nan 0.000 0.442 351 K N -0.417 119.838 120.400 -0.242 0.000 2.097 351 K HA -0.083 4.237 4.320 -0.000 0.000 0.205 351 K C 2.399 178.728 176.600 -0.452 0.000 1.050 351 K CA 1.255 57.256 56.287 -0.477 0.000 0.938 351 K CB -0.229 31.696 32.500 -0.958 0.000 0.718 351 K HN 0.429 nan 8.250 nan 0.000 0.442 352 S N 1.401 116.864 115.700 -0.394 0.000 2.368 352 S HA -0.144 4.326 4.470 -0.000 0.000 0.225 352 S C 1.959 176.517 174.600 -0.069 0.000 1.030 352 S CA 0.973 58.957 58.200 -0.361 0.000 0.999 352 S CB -0.229 62.651 63.200 -0.534 0.000 0.844 352 S HN 0.246 nan 8.310 nan 0.000 0.459 353 L N 2.291 123.550 121.223 0.060 0.000 1.990 353 L HA -0.138 4.201 4.340 -0.000 0.000 0.213 353 L C 1.810 178.734 176.870 0.090 0.000 1.072 353 L CA 2.472 57.387 54.840 0.126 0.000 0.755 353 L CB -1.070 41.074 42.059 0.142 0.000 0.889 353 L HN 0.232 nan 8.230 nan 0.000 0.432 354 D N -0.858 119.560 120.400 0.029 0.000 2.144 354 D HA -0.197 4.443 4.640 -0.000 0.000 0.199 354 D C 2.299 178.641 176.300 0.070 0.000 0.984 354 D CA 1.129 55.158 54.000 0.049 0.000 0.834 354 D CB -0.169 40.635 40.800 0.006 0.000 0.955 354 D HN 0.210 nan 8.370 nan 0.000 0.465 355 R N 1.065 121.556 120.500 -0.015 0.000 2.092 355 R HA -0.039 4.301 4.340 -0.000 0.000 0.231 355 R C 2.096 178.475 176.300 0.131 0.000 1.119 355 R CA 1.247 57.352 56.100 0.010 0.000 0.970 355 R CB -0.360 29.855 30.300 -0.142 0.000 0.864 355 R HN 0.226 nan 8.270 nan 0.000 0.440 356 Q N -0.324 119.545 119.800 0.116 0.000 2.046 356 Q HA -0.094 4.246 4.340 -0.000 0.000 0.200 356 Q C 2.061 178.284 176.000 0.372 0.000 0.975 356 Q CA 1.639 57.569 55.803 0.213 0.000 0.836 356 Q CB -0.121 28.771 28.738 0.256 0.000 0.896 356 Q HN 0.331 nan 8.270 nan 0.000 0.428 357 L N 0.514 121.927 121.223 0.317 0.000 2.201 357 L HA -0.177 4.162 4.340 -0.000 0.000 0.212 357 L C 2.072 179.081 176.870 0.232 0.000 1.105 357 L CA 0.963 55.981 54.840 0.296 0.000 0.775 357 L CB -0.242 41.920 42.059 0.173 0.000 0.913 357 L HN 0.258 nan 8.230 nan 0.000 0.440 358 E N -0.528 119.805 120.200 0.223 0.000 2.107 358 E HA -0.202 4.148 4.350 -0.000 0.000 0.191 358 E C 2.007 178.548 176.600 -0.099 0.000 0.982 358 E CA 0.860 57.326 56.400 0.111 0.000 0.809 358 E CB -0.052 29.848 29.700 0.334 0.000 0.756 358 E HN 0.303 nan 8.360 nan 0.000 0.459 359 F N 0.655 120.495 119.950 -0.183 0.000 2.095 359 F HA -0.243 4.284 4.527 -0.000 0.000 0.298 359 F C 1.776 177.393 175.800 -0.306 0.000 1.104 359 F CA 1.416 59.076 58.000 -0.567 0.000 1.232 359 F CB -0.488 38.210 39.000 -0.504 0.000 0.987 359 F HN 0.019 nan 8.300 nan 0.000 0.475 360 Y N -0.053 120.165 120.300 -0.136 0.000 2.097 360 Y HA -0.298 4.252 4.550 -0.000 0.000 0.282 360 Y C 2.751 178.465 175.900 -0.310 0.000 1.152 360 Y CA 2.100 60.072 58.100 -0.214 0.000 1.136 360 Y CB -1.041 37.371 38.460 -0.080 0.000 0.975 360 Y HN 0.100 nan 8.280 nan 0.000 0.498 361 Q N -0.635 119.115 119.800 -0.082 0.000 2.084 361 Q HA -0.234 4.106 4.340 -0.000 0.000 0.202 361 Q C 1.995 177.889 176.000 -0.176 0.000 0.978 361 Q CA 1.918 57.593 55.803 -0.214 0.000 0.844 361 Q CB -0.778 27.910 28.738 -0.083 0.000 0.898 361 Q HN 0.591 nan 8.270 nan 0.000 0.426 362 W N -0.040 120.972 121.300 -0.479 0.000 2.374 362 W HA -0.084 4.575 4.660 -0.000 0.000 0.288 362 W C 0.754 177.136 176.519 -0.228 0.000 1.218 362 W CA 1.306 58.478 57.345 -0.288 0.000 1.245 362 W CB -0.064 29.106 29.460 -0.482 0.000 1.126 362 W HN 0.203 nan 8.180 nan 0.000 0.545 363 L N 0.558 121.449 121.223 -0.553 0.000 2.592 363 L HA 0.130 4.469 4.340 -0.000 0.000 0.227 363 L C 1.135 177.705 176.870 -0.501 0.000 1.127 363 L CA -0.020 54.371 54.840 -0.748 0.000 0.884 363 L CB -0.643 40.899 42.059 -0.861 0.000 1.065 363 L HN -0.163 nan 8.230 nan 0.000 0.457 364 Q N 1.745 121.358 119.800 -0.313 0.000 2.281 364 Q HA 0.119 4.459 4.340 -0.000 0.000 0.267 364 Q C 0.467 176.450 176.000 -0.028 0.000 1.053 364 Q CA -0.281 55.410 55.803 -0.187 0.000 0.905 364 Q CB 0.828 29.409 28.738 -0.261 0.000 1.195 364 Q HN 0.378 nan 8.270 nan 0.000 0.398 365 S N 2.953 118.623 115.700 -0.049 0.000 2.608 365 S HA 0.269 4.739 4.470 -0.000 0.000 0.261 365 S C 1.191 175.794 174.600 0.005 0.000 1.314 365 S CA -0.206 57.979 58.200 -0.026 0.000 0.992 365 S CB 1.190 64.424 63.200 0.056 0.000 0.935 365 S HN 0.774 nan 8.310 nan 0.000 0.564 366 A N 0.847 123.634 122.820 -0.054 0.000 1.948 366 A HA -0.135 4.185 4.320 -0.000 0.000 0.220 366 A C 1.986 179.598 177.584 0.047 0.000 1.177 366 A CA 2.044 54.079 52.037 -0.003 0.000 0.636 366 A CB -1.128 17.861 19.000 -0.018 0.000 0.815 366 A HN 0.892 nan 8.150 nan 0.000 0.449 367 E N -2.139 118.059 120.200 -0.004 0.000 2.158 367 E HA 0.278 4.628 4.350 -0.000 0.000 0.191 367 E C 1.537 178.077 176.600 -0.100 0.000 0.982 367 E CA 1.184 57.555 56.400 -0.049 0.000 0.823 367 E CB -0.082 29.516 29.700 -0.170 0.000 0.766 367 E HN 0.739 nan 8.360 nan 0.000 0.468 368 G N -0.747 107.947 108.800 -0.177 0.000 2.813 368 G HA2 -0.095 3.864 3.960 -0.000 0.000 0.194 368 G HA3 -0.095 3.864 3.960 -0.000 0.000 0.194 368 G C 0.414 175.239 174.900 -0.126 0.000 1.010 368 G CA -0.255 44.803 45.100 -0.070 0.000 0.771 368 G HN 0.481 nan 8.290 nan 0.000 0.485 369 A N 1.445 123.903 122.820 -0.603 0.000 2.425 369 A HA 0.607 4.926 4.320 -0.000 0.000 0.242 369 A C 0.473 178.034 177.584 -0.037 0.000 1.077 369 A CA 0.133 51.913 52.037 -0.429 0.000 0.781 369 A CB 0.155 18.564 19.000 -0.984 0.000 1.020 369 A HN 0.549 nan 8.150 nan 0.000 0.494 370 I N 1.519 122.020 120.570 -0.115 0.000 2.342 370 I HA 0.375 4.545 4.170 -0.000 0.000 0.291 370 I C 1.038 176.636 176.117 -0.865 0.000 1.010 370 I CA -0.168 60.761 61.300 -0.619 0.000 1.308 370 I CB 0.194 37.431 38.000 -1.272 0.000 1.400 370 I HN 0.725 nan 8.210 nan 0.000 0.488 371 A N 4.978 127.224 122.820 -0.956 0.000 2.310 371 A HA 0.555 4.874 4.320 -0.000 0.000 0.260 371 A C 1.446 178.472 177.584 -0.930 0.000 1.112 371 A CA 0.287 51.528 52.037 -1.327 0.000 0.804 371 A CB -0.256 18.190 19.000 -0.923 0.000 1.081 371 A HN 0.901 nan 8.150 nan 0.000 0.499 372 G N -0.494 107.800 108.800 -0.842 0.000 2.806 372 G HA2 0.285 4.245 3.960 -0.000 0.000 0.214 372 G HA3 0.285 4.245 3.960 -0.000 0.000 0.214 372 G C 0.894 175.476 174.900 -0.530 0.000 1.331 372 G CA 1.777 46.487 45.100 -0.650 0.000 0.807 372 G HN 2.067 nan 8.290 nan 0.000 0.644 373 G N -2.269 106.270 108.800 -0.434 0.000 2.441 373 G HA2 0.641 4.601 3.960 -0.000 0.000 0.225 373 G HA3 0.641 4.601 3.960 -0.000 0.000 0.225 373 G C -1.354 173.633 174.900 0.145 0.000 1.200 373 G CA 0.349 45.396 45.100 -0.087 0.000 0.947 373 G HN 1.640 nan 8.290 nan 0.000 0.484 374 A N -1.660 121.366 122.820 0.343 0.000 2.609 374 A HA 0.943 5.263 4.320 -0.000 0.000 0.291 374 A C -0.709 176.982 177.584 0.178 0.000 1.096 374 A CA 0.422 52.664 52.037 0.341 0.000 0.684 374 A CB 1.557 20.911 19.000 0.590 0.000 1.282 374 A HN 1.833 nan 8.150 nan 0.000 0.412 375 T N -0.879 113.801 114.554 0.211 0.000 2.903 375 T HA 0.466 4.816 4.350 -0.000 0.000 0.299 375 T C 0.011 174.837 174.700 0.211 0.000 1.093 375 T CA -0.267 61.941 62.100 0.180 0.000 1.002 375 T CB 1.585 70.591 68.868 0.230 0.000 1.127 375 T HN 0.695 nan 8.240 nan 0.000 0.488 376 N N 1.450 120.237 118.700 0.144 0.000 2.236 376 N HA 0.204 4.944 4.740 -0.000 0.000 0.196 376 N C -0.290 175.378 175.510 0.263 0.000 1.114 376 N CA -0.020 53.154 53.050 0.206 0.000 0.859 376 N CB 0.553 39.156 38.487 0.193 0.000 0.982 376 N HN 0.341 nan 8.380 nan 0.000 0.493 377 S N 0.368 116.153 115.700 0.143 0.000 2.395 377 S HA 0.155 4.624 4.470 -0.000 0.000 0.207 377 S C -1.195 173.466 174.600 0.102 0.000 1.454 377 S CA -0.755 57.442 58.200 -0.005 0.000 1.211 377 S CB -0.370 62.537 63.200 -0.489 0.000 1.093 377 S HN 0.284 nan 8.310 nan 0.000 0.472 378 W N 4.535 125.862 121.300 0.044 0.000 2.347 378 W HA 0.004 4.664 4.660 -0.000 0.000 0.333 378 W C 0.173 176.698 176.519 0.009 0.000 1.383 378 W CA 0.678 58.047 57.345 0.039 0.000 1.283 378 W CB 0.040 29.536 29.460 0.060 0.000 1.253 378 W HN 0.823 nan 8.180 nan 0.000 0.563 379 N N 2.762 121.162 118.700 -0.501 0.000 2.713 379 N HA -0.211 4.529 4.740 -0.000 0.000 0.251 379 N C 0.867 176.279 175.510 -0.164 0.000 1.117 379 N CA 1.899 54.762 53.050 -0.311 0.000 0.770 379 N CB -1.569 36.850 38.487 -0.112 0.000 1.137 379 N HN 0.874 nan 8.380 nan 0.000 0.566 380 G N -0.335 108.390 108.800 -0.124 0.000 2.187 380 G HA2 -0.368 3.592 3.960 -0.000 0.000 0.261 380 G HA3 -0.368 3.592 3.960 -0.000 0.000 0.261 380 G C 0.606 175.403 174.900 -0.170 0.000 1.000 380 G CA 0.883 45.919 45.100 -0.107 0.000 0.718 380 G HN 0.611 nan 8.290 nan 0.000 0.519 381 R N -1.471 118.962 120.500 -0.111 0.000 2.592 381 R HA 0.314 4.654 4.340 -0.000 0.000 0.439 381 R C 0.184 176.572 176.300 0.146 0.000 0.995 381 R CA -0.578 55.544 56.100 0.036 0.000 1.141 381 R CB 0.463 30.802 30.300 0.065 0.000 1.495 381 R HN 0.383 nan 8.270 nan 0.000 0.579 382 Y N 0.774 121.187 120.300 0.187 0.000 3.168 382 Y HA -0.300 4.250 4.550 -0.000 0.000 0.207 382 Y C 0.014 176.005 175.900 0.152 0.000 1.280 382 Y CA 0.384 58.580 58.100 0.159 0.000 1.235 382 Y CB -2.187 36.327 38.460 0.091 0.000 1.370 382 Y HN 0.259 nan 8.280 nan 0.000 0.537 383 E N 0.144 120.524 120.200 0.300 0.000 2.314 383 E HA 0.647 4.997 4.350 -0.000 0.000 0.262 383 E C 0.515 177.246 176.600 0.218 0.000 1.093 383 E CA -0.267 56.288 56.400 0.258 0.000 0.908 383 E CB 0.846 30.720 29.700 0.291 0.000 1.091 383 E HN 0.378 nan 8.360 nan 0.000 0.425 384 A N 1.377 124.262 122.820 0.108 0.000 2.520 384 A HA 0.093 4.413 4.320 -0.000 0.000 0.245 384 A C 0.087 177.564 177.584 -0.179 0.000 1.072 384 A CA -0.319 51.719 52.037 0.001 0.000 0.761 384 A CB 0.030 19.024 19.000 -0.009 0.000 1.004 384 A HN 0.341 nan 8.150 nan 0.000 0.499 385 V N 6.081 125.832 119.914 -0.271 0.000 2.479 385 V HA 0.107 4.227 4.120 -0.000 0.000 0.281 385 V C -1.731 174.041 176.094 -0.537 0.000 1.031 385 V CA -0.766 61.141 62.300 -0.655 0.000 1.038 385 V CB 0.358 31.937 31.823 -0.407 0.000 0.981 385 V HN 0.819 nan 8.190 nan 0.000 0.478 386 P HA 0.005 nan 4.420 nan 0.000 0.265 386 P C 0.027 177.198 177.300 -0.216 0.000 1.187 386 P CA 0.359 63.267 63.100 -0.319 0.000 0.766 386 P CB 0.365 31.919 31.700 -0.243 0.000 0.820 387 S N 1.894 117.526 115.700 -0.115 0.000 2.562 387 S HA 0.373 4.843 4.470 -0.000 0.000 0.281 387 S C 1.502 176.075 174.600 -0.045 0.000 1.333 387 S CA 0.959 59.117 58.200 -0.070 0.000 1.052 387 S CB -0.714 62.461 63.200 -0.041 0.000 0.884 387 S HN 0.871 nan 8.310 nan 0.000 0.506 388 G N 3.055 111.839 108.800 -0.026 0.000 2.217 388 G HA2 -0.220 3.740 3.960 -0.000 0.000 0.246 388 G HA3 -0.220 3.740 3.960 -0.000 0.000 0.246 388 G C 0.236 175.148 174.900 0.019 0.000 0.990 388 G CA 0.232 45.333 45.100 0.001 0.000 0.627 388 G HN 0.885 nan 8.290 nan 0.000 0.522 389 T N 2.573 117.124 114.554 -0.005 0.000 2.851 389 T HA 0.521 4.871 4.350 -0.000 0.000 0.298 389 T C 0.793 175.560 174.700 0.112 0.000 0.977 389 T CA 0.563 62.690 62.100 0.044 0.000 1.126 389 T CB 1.374 70.190 68.868 -0.085 0.000 0.916 389 T HN 0.347 nan 8.240 nan 0.000 0.529 390 S N 2.518 118.341 115.700 0.204 0.000 2.584 390 S HA 0.472 4.942 4.470 -0.000 0.000 0.270 390 S C 0.804 175.664 174.600 0.434 0.000 1.346 390 S CA -0.747 57.633 58.200 0.300 0.000 1.018 390 S CB 0.534 63.928 63.200 0.323 0.000 0.899 390 S HN 0.917 nan 8.310 nan 0.000 0.542 391 T N -0.658 114.125 114.554 0.382 0.000 2.896 391 T HA 0.690 5.040 4.350 -0.000 0.000 0.297 391 T C -1.264 173.403 174.700 -0.056 0.000 1.108 391 T CA -0.717 61.529 62.100 0.245 0.000 1.004 391 T CB 1.196 70.135 68.868 0.119 0.000 1.159 391 T HN 0.382 nan 8.240 nan 0.000 0.499 392 F N 2.710 122.402 119.950 -0.430 0.000 2.500 392 F HA 0.489 5.015 4.527 -0.000 0.000 0.349 392 F C -0.766 175.001 175.800 -0.054 0.000 1.127 392 F CA -1.199 56.414 58.000 -0.646 0.000 0.998 392 F CB 0.467 38.753 39.000 -1.190 0.000 1.237 392 F HN 0.818 nan 8.300 nan 0.000 0.439 393 Y N 4.106 124.125 120.300 -0.469 0.000 3.305 393 Y HA -0.176 4.374 4.550 -0.000 0.000 0.212 393 Y C 1.438 177.268 175.900 -0.117 0.000 1.248 393 Y CA 1.183 59.095 58.100 -0.313 0.000 1.359 393 Y CB -1.240 36.964 38.460 -0.426 0.000 1.407 393 Y HN 1.111 nan 8.280 nan 0.000 0.572 394 G N -1.497 107.314 108.800 0.018 0.000 2.199 394 G HA2 -0.342 3.618 3.960 -0.000 0.000 0.254 394 G HA3 -0.342 3.618 3.960 -0.000 0.000 0.254 394 G C 0.268 175.238 174.900 0.118 0.000 0.982 394 G CA 0.176 45.312 45.100 0.061 0.000 0.632 394 G HN 0.398 nan 8.290 nan 0.000 0.529 395 M N 1.449 121.146 119.600 0.161 0.000 2.188 395 M HA 0.512 4.992 4.480 -0.000 0.000 0.357 395 M C 1.032 177.512 176.300 0.300 0.000 1.204 395 M CA 0.102 55.541 55.300 0.232 0.000 1.095 395 M CB 1.478 34.226 32.600 0.247 0.000 1.604 395 M HN 0.217 nan 8.290 nan 0.000 0.464 396 G N 1.971 110.987 108.800 0.360 0.000 2.403 396 G HA2 0.163 4.123 3.960 -0.000 0.000 0.259 396 G HA3 0.163 4.123 3.960 -0.000 0.000 0.259 396 G C -1.076 174.186 174.900 0.603 0.000 1.244 396 G CA -0.278 45.094 45.100 0.453 0.000 0.849 396 G HN 0.700 nan 8.290 nan 0.000 0.532 397 Y N 3.066 123.681 120.300 0.525 0.000 2.526 397 Y HA 0.350 4.900 4.550 -0.000 0.000 0.330 397 Y C 0.238 176.311 175.900 0.288 0.000 1.156 397 Y CA -0.370 57.990 58.100 0.433 0.000 1.419 397 Y CB 0.836 39.458 38.460 0.269 0.000 1.250 397 Y HN 0.508 nan 8.280 nan 0.000 0.540 398 V N 4.047 123.549 119.914 -0.687 0.000 2.531 398 V HA 0.373 4.493 4.120 -0.000 0.000 0.301 398 V C 0.525 175.965 176.094 -1.090 0.000 1.034 398 V CA -0.754 61.127 62.300 -0.699 0.000 0.865 398 V CB 1.676 33.235 31.823 -0.441 0.000 0.995 398 V HN 0.948 nan 8.190 nan 0.000 0.424 399 E N 3.291 122.985 120.200 -0.843 0.000 2.072 399 E HA -0.073 4.277 4.350 -0.000 0.000 0.191 399 E C 0.304 176.636 176.600 -0.447 0.000 0.985 399 E CA 1.110 57.145 56.400 -0.607 0.000 0.801 399 E CB 0.257 29.824 29.700 -0.221 0.000 0.750 399 E HN 0.829 nan 8.360 nan 0.000 0.452 400 N N 1.455 119.950 118.700 -0.342 0.000 2.762 400 N HA 0.246 4.985 4.740 -0.000 0.000 0.252 400 N C -2.753 172.565 175.510 -0.319 0.000 1.269 400 N CA -1.253 51.656 53.050 -0.236 0.000 0.799 400 N CB 1.699 40.125 38.487 -0.101 0.000 1.173 400 N HN 0.018 nan 8.380 nan 0.000 0.516 401 P HA -0.054 nan 4.420 nan 0.000 0.263 401 P C 1.059 177.937 177.300 -0.704 0.000 1.175 401 P CA 0.221 63.044 63.100 -0.461 0.000 0.761 401 P CB 0.910 32.431 31.700 -0.298 0.000 0.794 402 V N 1.056 120.400 119.914 -0.950 0.000 0.524 402 V HA -0.327 3.793 4.120 -0.000 0.000 0.092 402 V C 0.368 175.768 176.094 -1.157 0.000 2.204 402 V CA 1.796 63.310 62.300 -1.310 0.000 3.556 402 V CB -2.176 28.342 31.823 -2.174 0.000 0.846 402 V HN 0.459 nan 8.190 nan 0.000 0.884 403 Y N -1.057 118.878 120.300 -0.608 0.000 2.429 403 Y HA 0.805 5.355 4.550 -0.000 0.000 0.342 403 Y C 0.427 176.190 175.900 -0.227 0.000 1.004 403 Y CA -0.683 57.188 58.100 -0.381 0.000 1.075 403 Y CB 1.866 40.110 38.460 -0.360 0.000 1.214 403 Y HN 0.184 nan 8.280 nan 0.000 0.455 404 A N 0.817 123.661 122.820 0.040 0.000 2.508 404 A HA 0.229 4.549 4.320 -0.000 0.000 0.250 404 A C -0.300 177.318 177.584 0.055 0.000 1.208 404 A CA 0.112 52.159 52.037 0.016 0.000 0.960 404 A CB 0.186 19.170 19.000 -0.026 0.000 1.099 404 A HN 0.547 nan 8.150 nan 0.000 0.542 405 D N 1.246 121.688 120.400 0.071 0.000 2.468 405 D HA 0.312 4.952 4.640 -0.000 0.000 0.272 405 D C -2.760 173.586 176.300 0.076 0.000 1.221 405 D CA -1.361 52.686 54.000 0.077 0.000 0.860 405 D CB 1.528 42.379 40.800 0.085 0.000 1.190 405 D HN 0.193 nan 8.370 nan 0.000 0.509 406 P HA 0.372 nan 4.420 nan 0.000 0.278 406 P C 0.494 177.862 177.300 0.112 0.000 1.266 406 P CA -0.465 62.697 63.100 0.104 0.000 0.807 406 P CB 0.840 32.614 31.700 0.124 0.000 1.094 407 G N 0.402 109.277 108.800 0.124 0.000 2.272 407 G HA2 0.092 4.052 3.960 -0.000 0.000 0.247 407 G HA3 0.092 4.052 3.960 -0.000 0.000 0.247 407 G C 1.296 176.307 174.900 0.186 0.000 1.272 407 G CA 0.203 45.377 45.100 0.125 0.000 0.921 407 G HN 0.545 nan 8.290 nan 0.000 0.495 408 S N 1.645 117.447 115.700 0.169 0.000 2.465 408 S HA -0.178 4.292 4.470 -0.000 0.000 0.241 408 S C 1.480 176.359 174.600 0.464 0.000 1.000 408 S CA 1.335 59.706 58.200 0.284 0.000 0.964 408 S CB -0.032 63.297 63.200 0.215 0.000 0.763 408 S HN 0.538 nan 8.310 nan 0.000 0.512 409 N N 0.960 119.892 118.700 0.385 0.000 2.401 409 N HA 0.185 4.925 4.740 -0.000 0.000 0.264 409 N C 0.747 176.575 175.510 0.530 0.000 1.238 409 N CA 0.528 53.862 53.050 0.473 0.000 0.889 409 N CB 0.507 39.115 38.487 0.202 0.000 1.196 409 N HN 0.573 nan 8.380 nan 0.000 0.511 410 T N -4.258 110.568 114.554 0.453 0.000 3.023 410 T HA 0.113 4.463 4.350 -0.000 0.000 0.253 410 T C 0.201 175.160 174.700 0.431 0.000 1.038 410 T CA -0.413 61.932 62.100 0.408 0.000 0.962 410 T CB -0.183 68.862 68.868 0.294 0.000 1.018 410 T HN 0.208 nan 8.240 nan 0.000 0.521 411 W N 2.058 123.514 121.300 0.259 0.000 2.331 411 W HA 0.532 5.192 4.660 -0.000 0.000 0.306 411 W C 0.551 177.231 176.519 0.269 0.000 1.162 411 W CA -3.093 54.383 57.345 0.218 0.000 1.232 411 W CB 0.453 29.996 29.460 0.138 0.000 1.235 411 W HN 0.083 nan 8.180 nan 0.000 0.479 412 F N 4.987 124.812 119.950 -0.208 0.000 2.202 412 F HA -0.058 4.469 4.527 -0.000 0.000 0.301 412 F C 1.994 177.463 175.800 -0.552 0.000 1.082 412 F CA 2.417 60.285 58.000 -0.219 0.000 1.313 412 F CB -0.625 38.288 39.000 -0.145 0.000 1.024 412 F HN 0.500 nan 8.300 nan 0.000 0.495 413 G N 0.646 108.394 108.800 -1.754 0.000 2.503 413 G HA2 -0.319 3.641 3.960 -0.000 0.000 0.221 413 G HA3 -0.319 3.641 3.960 -0.000 0.000 0.221 413 G C 1.582 175.667 174.900 -1.358 0.000 1.131 413 G CA 1.186 44.920 45.100 -2.276 0.000 0.756 413 G HN 0.308 nan 8.290 nan 0.000 0.572 414 M N 0.215 119.379 119.600 -0.727 0.000 2.279 414 M HA -0.048 4.432 4.480 -0.000 0.000 0.264 414 M C 2.625 178.915 176.300 -0.017 0.000 1.062 414 M CA 0.899 56.089 55.300 -0.183 0.000 1.099 414 M CB -0.884 31.772 32.600 0.093 0.000 1.394 414 M HN 0.243 nan 8.290 nan 0.000 0.426 415 Q N 0.061 119.865 119.800 0.007 0.000 2.020 415 Q HA -0.104 4.236 4.340 -0.000 0.000 0.202 415 Q C 2.329 178.403 176.000 0.123 0.000 0.982 415 Q CA 2.022 57.982 55.803 0.262 0.000 0.838 415 Q CB -1.036 27.782 28.738 0.133 0.000 0.899 415 Q HN 0.608 nan 8.270 nan 0.000 0.423 416 V N -3.022 116.848 119.914 -0.073 0.000 2.407 416 V HA -0.094 4.026 4.120 -0.000 0.000 0.245 416 V C 1.995 178.240 176.094 0.252 0.000 1.041 416 V CA 1.061 63.438 62.300 0.129 0.000 1.040 416 V CB -1.051 30.887 31.823 0.191 0.000 0.671 416 V HN 0.158 nan 8.190 nan 0.000 0.455 417 W N 1.176 122.483 121.300 0.011 0.000 2.335 417 W HA -0.097 4.563 4.660 -0.000 0.000 0.311 417 W C 3.228 179.772 176.519 0.041 0.000 1.213 417 W CA 1.913 59.301 57.345 0.070 0.000 1.274 417 W CB -1.281 28.201 29.460 0.036 0.000 1.148 417 W HN 0.375 nan 8.180 nan 0.000 0.498 418 S N -1.030 114.817 115.700 0.245 0.000 2.395 418 S HA -0.094 4.376 4.470 -0.000 0.000 0.225 418 S C 1.879 176.572 174.600 0.155 0.000 1.027 418 S CA 1.070 59.390 58.200 0.200 0.000 0.965 418 S CB -0.262 63.014 63.200 0.127 0.000 0.812 418 S HN -0.096 nan 8.310 nan 0.000 0.482 419 M N 1.462 121.055 119.600 -0.012 0.000 2.394 419 M HA 0.053 4.533 4.480 -0.000 0.000 0.264 419 M C 2.101 178.285 176.300 -0.194 0.000 1.073 419 M CA 0.896 56.002 55.300 -0.323 0.000 1.111 419 M CB -1.238 30.741 32.600 -1.035 0.000 1.401 419 M HN 0.421 nan 8.290 nan 0.000 0.448 420 Q N 1.051 120.841 119.800 -0.016 0.000 2.167 420 Q HA -0.137 4.203 4.340 -0.000 0.000 0.202 420 Q C 1.821 177.821 176.000 0.001 0.000 0.970 420 Q CA 1.436 57.288 55.803 0.081 0.000 0.855 420 Q CB -0.031 28.848 28.738 0.235 0.000 0.911 420 Q HN 0.472 nan 8.270 nan 0.000 0.438 421 R N -0.830 119.672 120.500 0.003 0.000 2.093 421 R HA -0.008 4.332 4.340 -0.000 0.000 0.224 421 R C 2.435 178.724 176.300 -0.019 0.000 1.101 421 R CA 1.056 57.147 56.100 -0.014 0.000 0.979 421 R CB -0.094 30.248 30.300 0.071 0.000 0.877 421 R HN 0.043 nan 8.270 nan 0.000 0.441 422 V N 1.086 120.950 119.914 -0.084 0.000 2.358 422 V HA -0.210 3.910 4.120 -0.000 0.000 0.246 422 V C 2.393 178.481 176.094 -0.010 0.000 1.047 422 V CA 1.958 64.177 62.300 -0.135 0.000 1.035 422 V CB -0.660 30.949 31.823 -0.358 0.000 0.658 422 V HN 0.396 nan 8.190 nan 0.000 0.452 423 A N -0.527 122.298 122.820 0.008 0.000 1.902 423 A HA -0.250 4.070 4.320 -0.000 0.000 0.217 423 A C 2.208 179.842 177.584 0.084 0.000 1.181 423 A CA 1.900 54.039 52.037 0.169 0.000 0.623 423 A CB -0.460 18.672 19.000 0.219 0.000 0.818 423 A HN 0.603 nan 8.150 nan 0.000 0.443 424 E N -0.912 119.155 120.200 -0.222 0.000 2.077 424 E HA -0.177 4.173 4.350 -0.000 0.000 0.193 424 E C 1.950 178.555 176.600 0.009 0.000 0.989 424 E CA 1.179 57.306 56.400 -0.456 0.000 0.800 424 E CB -0.210 28.964 29.700 -0.877 0.000 0.746 424 E HN 0.523 nan 8.360 nan 0.000 0.452 425 L N 0.392 121.697 121.223 0.137 0.000 2.046 425 L HA -0.202 4.137 4.340 -0.000 0.000 0.208 425 L C 2.263 179.154 176.870 0.036 0.000 1.077 425 L CA 1.663 56.573 54.840 0.118 0.000 0.747 425 L CB -0.626 41.478 42.059 0.075 0.000 0.896 425 L HN 0.144 nan 8.230 nan 0.000 0.432 426 Y N -1.052 119.254 120.300 0.010 0.000 2.181 426 Y HA -0.306 4.244 4.550 -0.000 0.000 0.288 426 Y C 2.487 178.436 175.900 0.081 0.000 1.146 426 Y CA 1.890 60.016 58.100 0.043 0.000 1.164 426 Y CB -0.914 37.618 38.460 0.121 0.000 0.982 426 Y HN 0.420 nan 8.280 nan 0.000 0.515 427 Y N 1.164 121.416 120.300 -0.080 0.000 2.145 427 Y HA -0.169 4.381 4.550 -0.000 0.000 0.286 427 Y C 2.119 177.963 175.900 -0.094 0.000 1.145 427 Y CA 2.196 60.231 58.100 -0.108 0.000 1.148 427 Y CB -0.290 38.281 38.460 0.185 0.000 0.981 427 Y HN -0.072 nan 8.280 nan 0.000 0.507 428 K N -0.700 119.622 120.400 -0.130 0.000 2.116 428 K HA -0.034 4.286 4.320 -0.000 0.000 0.203 428 K C 1.936 178.309 176.600 -0.377 0.000 1.052 428 K CA 1.738 57.860 56.287 -0.275 0.000 0.952 428 K CB -0.607 31.728 32.500 -0.275 0.000 0.729 428 K HN 0.580 nan 8.250 nan 0.000 0.446 429 T N -4.406 109.923 114.554 -0.376 0.000 2.975 429 T HA 0.221 4.570 4.350 -0.000 0.000 0.257 429 T C 1.310 175.919 174.700 -0.153 0.000 1.003 429 T CA 0.661 62.590 62.100 -0.285 0.000 0.932 429 T CB 0.563 69.210 68.868 -0.369 0.000 1.087 429 T HN 0.237 nan 8.240 nan 0.000 0.512 430 G N 2.214 110.920 108.800 -0.156 0.000 2.166 430 G HA2 -0.276 3.684 3.960 -0.000 0.000 0.260 430 G HA3 -0.276 3.684 3.960 -0.000 0.000 0.260 430 G C -0.164 174.824 174.900 0.147 0.000 0.986 430 G CA 0.307 45.373 45.100 -0.058 0.000 0.683 430 G HN 0.792 nan 8.290 nan 0.000 0.527 431 D N 0.295 120.766 120.400 0.118 0.000 2.586 431 D HA 0.266 4.906 4.640 -0.000 0.000 0.234 431 D C 1.680 178.073 176.300 0.155 0.000 1.132 431 D CA 0.696 54.761 54.000 0.108 0.000 0.860 431 D CB 0.677 41.509 40.800 0.054 0.000 1.159 431 D HN 0.466 nan 8.370 nan 0.000 0.490 432 A N 5.712 128.600 122.820 0.112 0.000 1.933 432 A HA -0.209 4.111 4.320 -0.000 0.000 0.218 432 A C 2.213 179.835 177.584 0.063 0.000 1.175 432 A CA 1.218 53.313 52.037 0.097 0.000 0.628 432 A CB -0.102 18.950 19.000 0.087 0.000 0.814 432 A HN 0.725 nan 8.150 nan 0.000 0.444 433 R N -0.499 120.039 120.500 0.063 0.000 2.081 433 R HA -0.043 4.297 4.340 -0.000 0.000 0.235 433 R C 2.497 178.788 176.300 -0.014 0.000 1.131 433 R CA 1.232 57.361 56.100 0.048 0.000 0.960 433 R CB -0.474 29.871 30.300 0.075 0.000 0.856 433 R HN 0.498 nan 8.270 nan 0.000 0.436 434 A N 1.476 124.283 122.820 -0.023 0.000 1.902 434 A HA -0.214 4.106 4.320 -0.000 0.000 0.217 434 A C 2.067 179.517 177.584 -0.223 0.000 1.181 434 A CA 1.504 53.483 52.037 -0.097 0.000 0.623 434 A CB -0.387 18.614 19.000 0.003 0.000 0.818 434 A HN 0.239 nan 8.150 nan 0.000 0.443 435 K N -0.075 120.160 120.400 -0.275 0.000 2.002 435 K HA -0.214 4.106 4.320 -0.000 0.000 0.209 435 K C 2.192 178.690 176.600 -0.170 0.000 1.048 435 K CA 1.895 57.914 56.287 -0.448 0.000 0.930 435 K CB -0.239 32.123 32.500 -0.229 0.000 0.714 435 K HN 0.412 nan 8.250 nan 0.000 0.438 436 K N 0.656 121.016 120.400 -0.066 0.000 2.113 436 K HA -0.167 4.153 4.320 -0.000 0.000 0.208 436 K C 2.142 178.717 176.600 -0.042 0.000 1.047 436 K CA 1.461 57.742 56.287 -0.010 0.000 0.928 436 K CB -0.081 32.435 32.500 0.027 0.000 0.716 436 K HN 0.176 nan 8.250 nan 0.000 0.446 437 L N 0.482 121.645 121.223 -0.100 0.000 2.027 437 L HA -0.167 4.173 4.340 -0.000 0.000 0.206 437 L C 2.333 179.159 176.870 -0.074 0.000 1.074 437 L CA 0.955 55.723 54.840 -0.121 0.000 0.745 437 L CB -0.244 41.700 42.059 -0.192 0.000 0.898 437 L HN 0.214 nan 8.230 nan 0.000 0.433 438 L N -0.790 120.347 121.223 -0.143 0.000 2.093 438 L HA -0.193 4.146 4.340 -0.000 0.000 0.208 438 L C 2.228 178.984 176.870 -0.190 0.000 1.085 438 L CA 0.828 55.554 54.840 -0.190 0.000 0.755 438 L CB -0.602 41.268 42.059 -0.315 0.000 0.904 438 L HN 0.258 nan 8.230 nan 0.000 0.435 439 D N 0.309 120.685 120.400 -0.039 0.000 2.116 439 D HA -0.239 4.401 4.640 -0.000 0.000 0.193 439 D C 2.104 178.465 176.300 0.102 0.000 0.998 439 D CA 1.425 55.486 54.000 0.102 0.000 0.836 439 D CB -0.009 40.881 40.800 0.149 0.000 0.951 439 D HN 0.232 nan 8.370 nan 0.000 0.449 440 K N -0.650 119.817 120.400 0.112 0.000 2.031 440 K HA -0.141 4.179 4.320 -0.000 0.000 0.205 440 K C 2.191 178.918 176.600 0.211 0.000 1.049 440 K CA 0.800 57.178 56.287 0.151 0.000 0.939 440 K CB -0.202 32.384 32.500 0.144 0.000 0.717 440 K HN 0.128 nan 8.250 nan 0.000 0.438 441 W N 1.158 122.478 121.300 0.034 0.000 2.355 441 W HA -0.188 4.471 4.660 -0.000 0.000 0.309 441 W C 1.931 178.559 176.519 0.181 0.000 1.206 441 W CA 2.404 59.829 57.345 0.134 0.000 1.284 441 W CB -0.384 29.113 29.460 0.063 0.000 1.145 441 W HN 0.182 nan 8.180 nan 0.000 0.502 442 A N 0.123 123.080 122.820 0.228 0.000 1.972 442 A HA -0.221 4.099 4.320 -0.000 0.000 0.219 442 A C 2.004 179.566 177.584 -0.036 0.000 1.169 442 A CA 1.932 53.969 52.037 -0.000 0.000 0.635 442 A CB -0.830 18.036 19.000 -0.222 0.000 0.810 442 A HN 0.404 nan 8.150 nan 0.000 0.446 443 K N -1.765 118.664 120.400 0.049 0.000 2.155 443 K HA -0.160 4.160 4.320 -0.000 0.000 0.203 443 K C 1.765 178.384 176.600 0.032 0.000 1.052 443 K CA 1.259 57.584 56.287 0.062 0.000 0.948 443 K CB -0.261 32.304 32.500 0.108 0.000 0.728 443 K HN 0.680 nan 8.250 nan 0.000 0.448 444 W N 1.341 122.553 121.300 -0.145 0.000 2.380 444 W HA -0.204 4.456 4.660 -0.000 0.000 0.317 444 W C 1.616 177.990 176.519 -0.241 0.000 1.196 444 W CA 1.067 58.304 57.345 -0.178 0.000 1.307 444 W CB -0.659 28.676 29.460 -0.209 0.000 1.157 444 W HN 0.056 nan 8.180 nan 0.000 0.483 445 I N 2.095 122.173 120.570 -0.820 0.000 2.361 445 I HA -0.285 3.884 4.170 -0.000 0.000 0.251 445 I C 1.869 177.633 176.117 -0.588 0.000 1.133 445 I CA 1.737 62.384 61.300 -1.088 0.000 1.413 445 I CB -0.874 36.502 38.000 -1.040 0.000 1.073 445 I HN 0.063 nan 8.210 nan 0.000 0.424 446 N N 0.631 119.126 118.700 -0.342 0.000 2.453 446 N HA -0.040 4.700 4.740 -0.000 0.000 0.183 446 N C 1.692 177.099 175.510 -0.172 0.000 1.041 446 N CA 1.225 54.173 53.050 -0.171 0.000 0.900 446 N CB -0.299 38.158 38.487 -0.049 0.000 0.961 446 N HN 0.538 nan 8.380 nan 0.000 0.443 447 G N -0.377 108.280 108.800 -0.238 0.000 3.042 447 G HA2 -0.022 3.938 3.960 -0.000 0.000 0.212 447 G HA3 -0.022 3.938 3.960 -0.000 0.000 0.212 447 G C 1.034 175.790 174.900 -0.239 0.000 1.166 447 G CA 0.001 44.992 45.100 -0.182 0.000 0.767 447 G HN 0.128 nan 8.290 nan 0.000 0.546 448 E N 0.035 120.014 120.200 -0.368 0.000 2.526 448 E HA 0.220 4.570 4.350 -0.000 0.000 0.208 448 E C 0.241 176.678 176.600 -0.271 0.000 0.997 448 E CA -0.252 55.953 56.400 -0.325 0.000 0.961 448 E CB 0.939 30.301 29.700 -0.563 0.000 1.030 448 E HN 0.387 nan 8.360 nan 0.000 0.483 449 I N 2.149 122.549 120.570 -0.283 0.000 2.325 449 I HA 0.127 4.297 4.170 -0.000 0.000 0.291 449 I C 0.187 176.085 176.117 -0.365 0.000 1.019 449 I CA -0.093 61.011 61.300 -0.326 0.000 1.302 449 I CB 0.644 38.459 38.000 -0.309 0.000 1.401 449 I HN -0.411 nan 8.210 nan 0.000 0.485 450 K N 6.927 127.083 120.400 -0.407 0.000 2.307 450 K HA 0.499 4.819 4.320 -0.000 0.000 0.263 450 K C -1.264 175.122 176.600 -0.356 0.000 0.973 450 K CA -0.543 55.548 56.287 -0.326 0.000 0.846 450 K CB 1.677 33.997 32.500 -0.299 0.000 1.100 450 K HN 0.248 nan 8.250 nan 0.000 0.438 451 F N 1.945 121.909 119.950 0.023 0.000 2.420 451 F HA 0.300 4.827 4.527 -0.000 0.000 0.342 451 F C 0.721 176.543 175.800 0.037 0.000 1.113 451 F CA -0.774 57.268 58.000 0.070 0.000 1.059 451 F CB 1.029 40.051 39.000 0.036 0.000 1.128 451 F HN 0.389 nan 8.300 nan 0.000 0.475 452 N N 1.304 120.142 118.700 0.229 0.000 2.482 452 N HA 0.383 5.123 4.740 -0.000 0.000 0.279 452 N C 0.759 176.339 175.510 0.117 0.000 1.182 452 N CA -0.172 52.950 53.050 0.119 0.000 0.969 452 N CB 1.508 40.037 38.487 0.069 0.000 1.201 452 N HN 0.662 nan 8.380 nan 0.000 0.523 453 A N 0.366 123.224 122.820 0.063 0.000 1.969 453 A HA -0.162 4.158 4.320 -0.000 0.000 0.218 453 A C 1.144 178.751 177.584 0.039 0.000 1.169 453 A CA 1.490 53.553 52.037 0.044 0.000 0.635 453 A CB -0.386 18.627 19.000 0.021 0.000 0.810 453 A HN 0.769 nan 8.150 nan 0.000 0.445 454 D N -1.792 118.629 120.400 0.036 0.000 2.324 454 D HA 0.248 4.888 4.640 -0.000 0.000 0.235 454 D C 1.154 177.477 176.300 0.039 0.000 1.095 454 D CA 0.969 54.981 54.000 0.020 0.000 0.871 454 D CB -0.505 40.294 40.800 -0.002 0.000 0.906 454 D HN 0.705 nan 8.370 nan 0.000 0.522 455 G N 0.274 109.127 108.800 0.089 0.000 2.268 455 G HA2 -0.307 3.653 3.960 -0.000 0.000 0.240 455 G HA3 -0.307 3.653 3.960 -0.000 0.000 0.240 455 G C 0.648 175.709 174.900 0.269 0.000 1.010 455 G CA 0.517 45.702 45.100 0.142 0.000 0.618 455 G HN 0.776 nan 8.290 nan 0.000 0.516 456 T N -0.488 114.199 114.554 0.221 0.000 2.732 456 T HA 0.718 5.068 4.350 -0.000 0.000 0.287 456 T C 0.101 175.033 174.700 0.386 0.000 0.993 456 T CA 0.495 62.781 62.100 0.309 0.000 0.966 456 T CB 1.554 70.494 68.868 0.120 0.000 1.047 456 T HN 1.688 nan 8.240 nan 0.000 0.527 457 F N -2.247 117.779 119.950 0.127 0.000 2.779 457 F HA 0.746 5.273 4.527 -0.000 0.000 0.316 457 F C -1.380 174.346 175.800 -0.124 0.000 1.164 457 F CA -1.332 56.629 58.000 -0.065 0.000 0.924 457 F CB 1.445 40.334 39.000 -0.186 0.000 1.348 457 F HN 0.667 nan 8.300 nan 0.000 0.467 458 Q N 1.766 121.495 119.800 -0.119 0.000 2.377 458 Q HA 0.767 5.107 4.340 -0.000 0.000 0.279 458 Q C -1.335 174.638 176.000 -0.045 0.000 1.049 458 Q CA -0.997 54.713 55.803 -0.155 0.000 0.825 458 Q CB 3.589 32.234 28.738 -0.155 0.000 1.401 458 Q HN 0.823 nan 8.270 nan 0.000 0.404 459 I N -2.814 117.746 120.570 -0.016 0.000 3.174 459 I HA 0.702 4.872 4.170 -0.000 0.000 0.313 459 I C -2.787 173.191 176.117 -0.232 0.000 1.155 459 I CA -3.151 58.077 61.300 -0.121 0.000 0.977 459 I CB 2.219 40.120 38.000 -0.165 0.000 1.248 459 I HN 0.280 nan 8.210 nan 0.000 0.453 460 P HA 0.045 nan 4.420 nan 0.000 0.265 460 P C -0.161 176.791 177.300 -0.580 0.000 1.187 460 P CA 0.305 62.903 63.100 -0.837 0.000 0.766 460 P CB 0.995 32.090 31.700 -1.008 0.000 0.820 461 S N 1.321 116.844 115.700 -0.295 0.000 2.891 461 S HA 0.137 4.607 4.470 -0.000 0.000 0.247 461 S C 0.324 174.986 174.600 0.102 0.000 1.063 461 S CA 0.557 58.743 58.200 -0.024 0.000 0.857 461 S CB 0.137 63.341 63.200 0.008 0.000 0.800 461 S HN 0.425 nan 8.310 nan 0.000 0.540 462 T N 3.313 117.884 114.554 0.028 0.000 2.807 462 T HA 0.682 5.031 4.350 -0.000 0.000 0.279 462 T C -0.394 174.320 174.700 0.024 0.000 0.993 462 T CA -0.535 61.625 62.100 0.099 0.000 0.970 462 T CB 1.351 70.273 68.868 0.089 0.000 0.950 462 T HN 0.510 nan 8.240 nan 0.000 0.441 463 I N -0.372 120.251 120.570 0.088 0.000 3.002 463 I HA 0.921 5.091 4.170 -0.000 0.000 0.310 463 I C -1.154 174.930 176.117 -0.054 0.000 1.087 463 I CA -1.008 60.272 61.300 -0.033 0.000 1.017 463 I CB 2.487 40.462 38.000 -0.041 0.000 1.226 463 I HN 0.358 nan 8.210 nan 0.000 0.443 464 D N 1.144 121.389 120.400 -0.258 0.000 2.559 464 D HA 0.626 5.266 4.640 -0.000 0.000 0.250 464 D C -2.033 173.991 176.300 -0.460 0.000 1.135 464 D CA -0.171 53.738 54.000 -0.153 0.000 0.955 464 D CB 2.164 42.940 40.800 -0.039 0.000 1.442 464 D HN 0.571 nan 8.370 nan 0.000 0.471 465 W N 0.214 121.543 121.300 0.048 0.000 2.962 465 W HA 0.577 5.237 4.660 -0.000 0.000 0.341 465 W C -0.422 176.129 176.519 0.052 0.000 1.155 465 W CA -0.637 56.732 57.345 0.041 0.000 1.165 465 W CB 1.572 31.053 29.460 0.035 0.000 1.435 465 W HN 0.084 nan 8.180 nan 0.000 0.546 466 E N 0.782 121.164 120.200 0.304 0.000 2.308 466 E HA 0.534 4.883 4.350 -0.000 0.000 0.275 466 E C 0.207 176.906 176.600 0.166 0.000 0.890 466 E CA -0.173 56.351 56.400 0.207 0.000 0.754 466 E CB 2.234 32.039 29.700 0.175 0.000 1.207 466 E HN 0.694 nan 8.360 nan 0.000 0.426 467 G N 2.390 111.260 108.800 0.117 0.000 2.584 467 G HA2 -0.225 3.735 3.960 -0.000 0.000 0.229 467 G HA3 -0.225 3.735 3.960 -0.000 0.000 0.229 467 G C -0.821 174.054 174.900 -0.042 0.000 1.320 467 G CA 0.074 45.193 45.100 0.032 0.000 0.891 467 G HN 0.636 nan 8.290 nan 0.000 0.573 468 Q N -1.337 118.342 119.800 -0.202 0.000 2.575 468 Q HA 0.721 5.061 4.340 -0.000 0.000 0.290 468 Q C -3.094 172.589 176.000 -0.528 0.000 0.963 468 Q CA -1.763 53.717 55.803 -0.537 0.000 0.783 468 Q CB 2.744 31.250 28.738 -0.385 0.000 1.467 468 Q HN 0.655 nan 8.270 nan 0.000 0.402 469 P HA 0.098 nan 4.420 nan 0.000 0.274 469 P C -0.880 176.315 177.300 -0.175 0.000 1.256 469 P CA -0.099 62.676 63.100 -0.542 0.000 0.795 469 P CB 0.610 31.681 31.700 -1.049 0.000 1.038 470 D N 0.161 120.571 120.400 0.016 0.000 2.304 470 D HA 0.103 4.743 4.640 -0.000 0.000 0.247 470 D C 0.218 176.771 176.300 0.421 0.000 1.089 470 D CA 0.280 54.368 54.000 0.148 0.000 0.910 470 D CB 0.219 41.079 40.800 0.099 0.000 1.199 470 D HN 0.227 nan 8.370 nan 0.000 0.426 471 T N 1.808 116.560 114.554 0.330 0.000 2.905 471 T HA -0.114 4.236 4.350 -0.000 0.000 0.299 471 T C 0.329 175.233 174.700 0.339 0.000 1.024 471 T CA -0.052 62.264 62.100 0.359 0.000 1.151 471 T CB 0.314 69.275 68.868 0.154 0.000 0.987 471 T HN 0.254 nan 8.240 nan 0.000 0.535 472 W N 4.895 126.210 121.300 0.025 0.000 2.303 472 W HA 0.115 4.775 4.660 -0.000 0.000 0.318 472 W C 0.059 176.477 176.519 -0.169 0.000 1.362 472 W CA -0.398 56.904 57.345 -0.072 0.000 1.234 472 W CB 0.267 29.523 29.460 -0.339 0.000 1.248 472 W HN 0.485 nan 8.180 nan 0.000 0.546 473 N N 7.815 126.049 118.700 -0.777 0.000 2.569 473 N HA 0.194 4.934 4.740 -0.000 0.000 0.254 473 N C -1.953 172.951 175.510 -1.010 0.000 1.004 473 N CA -1.748 50.892 53.050 -0.685 0.000 0.904 473 N CB 1.752 40.004 38.487 -0.392 0.000 1.165 473 N HN 0.083 nan 8.380 nan 0.000 0.513 474 P HA -0.160 nan 4.420 nan 0.000 0.217 474 P C 1.197 178.306 177.300 -0.318 0.000 1.158 474 P CA 1.584 64.395 63.100 -0.482 0.000 0.887 474 P CB 0.278 31.884 31.700 -0.157 0.000 0.792 475 T N -2.120 112.273 114.554 -0.269 0.000 3.118 475 T HA -0.087 4.262 4.350 -0.000 0.000 0.260 475 T C 1.722 176.314 174.700 -0.179 0.000 1.139 475 T CA 0.767 62.767 62.100 -0.167 0.000 1.085 475 T CB -0.419 68.374 68.868 -0.124 0.000 0.934 475 T HN 0.142 nan 8.240 nan 0.000 0.518 476 Q N -0.484 119.148 119.800 -0.280 0.000 2.304 476 Q HA 0.360 4.700 4.340 -0.000 0.000 0.204 476 Q C 1.216 177.084 176.000 -0.220 0.000 0.936 476 Q CA 0.875 56.542 55.803 -0.226 0.000 0.878 476 Q CB 0.113 28.706 28.738 -0.240 0.000 0.983 476 Q HN 0.565 nan 8.270 nan 0.000 0.516 477 G N 0.342 108.880 108.800 -0.437 0.000 2.681 477 G HA2 -0.355 3.605 3.960 -0.000 0.000 0.220 477 G HA3 -0.355 3.605 3.960 -0.000 0.000 0.220 477 G C -0.962 173.939 174.900 0.003 0.000 1.353 477 G CA -0.140 44.802 45.100 -0.264 0.000 0.872 477 G HN 0.378 nan 8.290 nan 0.000 0.557 478 Y N 1.781 122.210 120.300 0.214 0.000 2.729 478 Y HA 0.353 4.902 4.550 -0.000 0.000 0.331 478 Y C 2.183 178.163 175.900 0.133 0.000 1.208 478 Y CA 1.184 59.457 58.100 0.289 0.000 1.521 478 Y CB 0.801 39.418 38.460 0.261 0.000 1.233 478 Y HN 1.016 nan 8.280 nan 0.000 0.539 479 T N 0.900 115.390 114.554 -0.107 0.000 3.057 479 T HA 0.291 4.641 4.350 -0.000 0.000 0.254 479 T C 1.394 175.828 174.700 -0.444 0.000 1.094 479 T CA 0.595 62.571 62.100 -0.206 0.000 1.088 479 T CB -0.162 68.654 68.868 -0.087 0.000 0.934 479 T HN 1.180 nan 8.240 nan 0.000 0.497 480 G N 1.711 109.887 108.800 -1.040 0.000 2.238 480 G HA2 -0.253 3.707 3.960 -0.000 0.000 0.217 480 G HA3 -0.253 3.707 3.960 -0.000 0.000 0.217 480 G C 0.217 174.821 174.900 -0.494 0.000 0.996 480 G CA -0.150 44.382 45.100 -0.945 0.000 0.632 480 G HN 0.561 nan 8.290 nan 0.000 0.503 481 N N -0.533 117.971 118.700 -0.325 0.000 2.686 481 N HA -0.209 4.531 4.740 -0.000 0.000 0.261 481 N C 1.414 176.803 175.510 -0.202 0.000 1.001 481 N CA 1.560 54.500 53.050 -0.183 0.000 0.764 481 N CB -1.267 37.151 38.487 -0.115 0.000 0.898 481 N HN 1.561 nan 8.380 nan 0.000 0.544 482 A N 0.167 122.886 122.820 -0.168 0.000 2.125 482 A HA -0.117 4.202 4.320 -0.000 0.000 0.219 482 A C 1.674 179.132 177.584 -0.209 0.000 1.156 482 A CA 1.069 53.026 52.037 -0.133 0.000 0.671 482 A CB 0.053 19.018 19.000 -0.058 0.000 0.794 482 A HN 0.483 nan 8.150 nan 0.000 0.459 483 N N -0.893 117.666 118.700 -0.234 0.000 2.230 483 N HA 0.149 4.889 4.740 -0.000 0.000 0.202 483 N C -0.614 174.680 175.510 -0.360 0.000 1.119 483 N CA 0.003 52.916 53.050 -0.228 0.000 0.851 483 N CB 0.670 39.100 38.487 -0.095 0.000 0.990 483 N HN 0.384 nan 8.380 nan 0.000 0.497 484 L N 2.046 122.968 121.223 -0.502 0.000 2.298 484 L HA 0.345 4.685 4.340 -0.000 0.000 0.284 484 L C -0.975 175.626 176.870 -0.449 0.000 1.013 484 L CA -0.454 54.170 54.840 -0.359 0.000 0.824 484 L CB 0.488 42.372 42.059 -0.292 0.000 1.221 484 L HN 0.050 nan 8.230 nan 0.000 0.418 485 H N 3.504 122.614 119.070 0.067 0.000 2.690 485 H HA 0.547 5.103 4.556 -0.000 0.000 0.368 485 H C -0.974 174.305 175.328 -0.081 0.000 1.150 485 H CA -0.643 55.403 56.048 -0.003 0.000 1.174 485 H CB 2.553 32.298 29.762 -0.029 0.000 1.684 485 H HN 0.440 nan 8.280 nan 0.000 0.538 486 V N 2.191 121.977 119.914 -0.214 0.000 2.630 486 V HA 0.435 4.555 4.120 -0.000 0.000 0.305 486 V C -0.868 174.989 176.094 -0.396 0.000 1.046 486 V CA -0.510 61.337 62.300 -0.754 0.000 0.934 486 V CB 1.514 32.680 31.823 -1.096 0.000 1.003 486 V HN 0.658 nan 8.190 nan 0.000 0.451 487 K N 4.635 124.782 120.400 -0.421 0.000 2.482 487 K HA 0.520 4.840 4.320 -0.000 0.000 0.251 487 K C -1.599 174.884 176.600 -0.195 0.000 0.936 487 K CA -0.739 55.426 56.287 -0.205 0.000 0.791 487 K CB 2.395 34.811 32.500 -0.139 0.000 1.213 487 K HN 0.439 nan 8.250 nan 0.000 0.428 488 V N 3.713 123.547 119.914 -0.132 0.000 2.372 488 V HA 0.002 4.122 4.120 -0.000 0.000 0.261 488 V C 1.399 177.370 176.094 -0.205 0.000 1.055 488 V CA -0.184 61.984 62.300 -0.220 0.000 0.930 488 V CB 0.874 32.476 31.823 -0.369 0.000 1.031 488 V HN 0.661 nan 8.190 nan 0.000 0.479 489 V N 4.546 124.363 119.914 -0.161 0.000 2.307 489 V HA -0.061 4.059 4.120 -0.000 0.000 0.245 489 V C 0.796 176.833 176.094 -0.095 0.000 1.045 489 V CA 1.883 64.129 62.300 -0.089 0.000 1.024 489 V CB -0.565 31.236 31.823 -0.037 0.000 0.651 489 V HN 1.127 nan 8.190 nan 0.000 0.449 490 N N -2.447 116.150 118.700 -0.171 0.000 2.591 490 N HA 0.410 5.150 4.740 -0.000 0.000 0.263 490 N C -1.477 173.868 175.510 -0.275 0.000 1.308 490 N CA -0.845 52.136 53.050 -0.115 0.000 0.837 490 N CB 1.004 39.487 38.487 -0.007 0.000 1.548 490 N HN 0.042 nan 8.380 nan 0.000 0.493 491 Y N -0.960 119.292 120.300 -0.081 0.000 2.534 491 Y HA 0.914 5.464 4.550 -0.000 0.000 0.329 491 Y C 1.112 176.950 175.900 -0.104 0.000 1.154 491 Y CA -0.203 57.824 58.100 -0.123 0.000 1.192 491 Y CB 1.982 40.350 38.460 -0.152 0.000 1.275 491 Y HN 0.953 nan 8.280 nan 0.000 0.491 492 G N -0.962 107.857 108.800 0.033 0.000 2.634 492 G HA2 0.466 4.426 3.960 -0.000 0.000 0.309 492 G HA3 0.466 4.426 3.960 -0.000 0.000 0.309 492 G C -1.366 173.454 174.900 -0.135 0.000 1.299 492 G CA -0.897 44.180 45.100 -0.037 0.000 0.798 492 G HN 0.356 nan 8.290 nan 0.000 0.490 493 T N 1.252 115.693 114.554 -0.188 0.000 3.532 493 T HA 0.261 4.611 4.350 -0.000 0.000 0.241 493 T C -0.698 173.858 174.700 -0.240 0.000 1.238 493 T CA -0.362 61.511 62.100 -0.378 0.000 1.405 493 T CB 0.270 68.814 68.868 -0.541 0.000 0.971 493 T HN 0.465 nan 8.240 nan 0.000 0.640 494 D N 2.073 122.433 120.400 -0.067 0.000 2.344 494 D HA 0.111 4.751 4.640 -0.000 0.000 0.253 494 D C 1.269 177.585 176.300 0.026 0.000 1.255 494 D CA -0.240 53.775 54.000 0.024 0.000 0.894 494 D CB 0.709 41.617 40.800 0.180 0.000 1.067 494 D HN 0.353 nan 8.370 nan 0.000 0.492 495 L N 3.318 124.491 121.223 -0.082 0.000 2.265 495 L HA -0.068 4.272 4.340 -0.000 0.000 0.215 495 L C 2.428 179.302 176.870 0.006 0.000 1.117 495 L CA 1.109 55.900 54.840 -0.082 0.000 0.782 495 L CB -0.185 41.735 42.059 -0.232 0.000 0.914 495 L HN 0.458 nan 8.230 nan 0.000 0.441 496 G N -0.911 107.868 108.800 -0.034 0.000 2.395 496 G HA2 -0.177 3.782 3.960 -0.000 0.000 0.214 496 G HA3 -0.177 3.782 3.960 -0.000 0.000 0.214 496 G C 1.573 176.733 174.900 0.434 0.000 1.177 496 G CA 0.722 45.820 45.100 -0.004 0.000 0.794 496 G HN 0.385 nan 8.290 nan 0.000 0.532 497 C N 1.118 120.671 119.300 0.421 0.000 2.440 497 C HA 0.213 4.672 4.460 -0.000 0.000 0.278 497 C C 3.517 178.723 174.990 0.362 0.000 1.295 497 C CA 0.718 59.955 59.018 0.364 0.000 1.738 497 C CB -0.879 27.029 27.740 0.280 0.000 1.987 497 C HN 0.544 nan 8.230 nan 0.000 0.492 498 A N 0.474 123.483 122.820 0.315 0.000 1.933 498 A HA -0.143 4.177 4.320 -0.000 0.000 0.218 498 A C 2.273 180.020 177.584 0.272 0.000 1.175 498 A CA 2.239 54.452 52.037 0.292 0.000 0.628 498 A CB -0.693 18.514 19.000 0.344 0.000 0.814 498 A HN 0.547 nan 8.150 nan 0.000 0.444 499 S N -0.605 115.281 115.700 0.310 0.000 2.368 499 S HA -0.126 4.344 4.470 -0.000 0.000 0.224 499 S C 2.328 177.125 174.600 0.328 0.000 1.029 499 S CA 1.385 59.784 58.200 0.332 0.000 0.988 499 S CB -0.337 63.092 63.200 0.382 0.000 0.838 499 S HN 0.680 nan 8.310 nan 0.000 0.462 500 S N 1.243 117.193 115.700 0.417 0.000 2.382 500 S HA -0.078 4.392 4.470 -0.000 0.000 0.228 500 S C 1.867 176.701 174.600 0.390 0.000 1.027 500 S CA 1.008 59.486 58.200 0.463 0.000 0.991 500 S CB -0.438 63.143 63.200 0.635 0.000 0.823 500 S HN 0.361 nan 8.310 nan 0.000 0.469 501 L N 1.871 123.318 121.223 0.374 0.000 2.046 501 L HA 0.103 4.442 4.340 -0.000 0.000 0.208 501 L C 2.439 179.496 176.870 0.312 0.000 1.077 501 L CA 2.147 57.216 54.840 0.382 0.000 0.747 501 L CB -1.283 40.996 42.059 0.365 0.000 0.896 501 L HN 0.308 nan 8.230 nan 0.000 0.432 502 A N -0.268 122.698 122.820 0.243 0.000 1.877 502 A HA -0.266 4.054 4.320 -0.000 0.000 0.216 502 A C 2.273 179.983 177.584 0.209 0.000 1.186 502 A CA 1.789 53.934 52.037 0.180 0.000 0.620 502 A CB -1.050 18.020 19.000 0.116 0.000 0.822 502 A HN 0.646 nan 8.150 nan 0.000 0.443 503 N N -0.146 118.689 118.700 0.226 0.000 2.036 503 N HA -0.159 4.581 4.740 -0.000 0.000 0.195 503 N C 1.743 177.461 175.510 0.346 0.000 1.037 503 N CA 2.381 55.578 53.050 0.245 0.000 0.855 503 N CB -0.666 37.975 38.487 0.257 0.000 1.033 503 N HN 0.435 nan 8.380 nan 0.000 0.423 504 T N 2.129 116.897 114.554 0.357 0.000 2.652 504 T HA -0.083 4.267 4.350 -0.000 0.000 0.267 504 T C 2.091 177.041 174.700 0.417 0.000 1.039 504 T CA 1.233 63.552 62.100 0.365 0.000 1.153 504 T CB -0.313 68.757 68.868 0.338 0.000 0.863 504 T HN 0.206 nan 8.240 nan 0.000 0.428 505 L N 0.651 122.113 121.223 0.398 0.000 2.083 505 L HA -0.113 4.227 4.340 -0.000 0.000 0.209 505 L C 2.906 180.001 176.870 0.375 0.000 1.083 505 L CA 1.170 56.254 54.840 0.406 0.000 0.752 505 L CB -1.108 41.134 42.059 0.306 0.000 0.899 505 L HN 0.314 nan 8.230 nan 0.000 0.433 506 T N -1.384 113.342 114.554 0.287 0.000 2.708 506 T HA -0.200 4.149 4.350 -0.000 0.000 0.266 506 T C 1.753 176.564 174.700 0.184 0.000 1.037 506 T CA 1.369 63.603 62.100 0.224 0.000 1.146 506 T CB -0.341 68.600 68.868 0.120 0.000 0.865 506 T HN 0.182 nan 8.240 nan 0.000 0.435 507 Y N 0.026 120.415 120.300 0.148 0.000 2.181 507 Y HA -0.102 4.448 4.550 -0.000 0.000 0.288 507 Y C 2.331 178.382 175.900 0.252 0.000 1.146 507 Y CA 0.957 59.092 58.100 0.058 0.000 1.164 507 Y CB -0.604 37.882 38.460 0.042 0.000 0.982 507 Y HN 0.261 nan 8.280 nan 0.000 0.515 508 Y N 0.089 120.631 120.300 0.404 0.000 2.145 508 Y HA -0.248 4.302 4.550 -0.000 0.000 0.286 508 Y C 2.382 178.511 175.900 0.381 0.000 1.145 508 Y CA 1.329 59.690 58.100 0.435 0.000 1.148 508 Y CB -0.858 37.823 38.460 0.368 0.000 0.981 508 Y HN 0.036 nan 8.280 nan 0.000 0.507 509 A N 0.842 123.803 122.820 0.236 0.000 1.883 509 A HA -0.145 4.175 4.320 -0.000 0.000 0.217 509 A C 2.467 180.169 177.584 0.196 0.000 1.186 509 A CA 2.195 54.311 52.037 0.131 0.000 0.624 509 A CB -1.632 17.508 19.000 0.232 0.000 0.822 509 A HN 0.662 nan 8.150 nan 0.000 0.444 510 A N -0.679 122.284 122.820 0.238 0.000 1.978 510 A HA -0.192 4.128 4.320 -0.000 0.000 0.220 510 A C 2.074 179.678 177.584 0.034 0.000 1.170 510 A CA 2.478 54.509 52.037 -0.010 0.000 0.636 510 A CB -0.320 18.526 19.000 -0.257 0.000 0.810 510 A HN 0.472 nan 8.150 nan 0.000 0.448 511 K N -0.041 120.406 120.400 0.079 0.000 2.202 511 K HA 0.008 4.328 4.320 -0.000 0.000 0.201 511 K C 2.116 178.673 176.600 -0.071 0.000 1.051 511 K CA 1.512 57.760 56.287 -0.065 0.000 0.977 511 K CB -0.158 32.149 32.500 -0.321 0.000 0.792 511 K HN 0.500 nan 8.250 nan 0.000 0.469 512 S N -1.632 114.044 115.700 -0.040 0.000 2.470 512 S HA 0.201 4.671 4.470 -0.000 0.000 0.222 512 S C 1.551 176.128 174.600 -0.039 0.000 1.024 512 S CA 0.477 58.650 58.200 -0.046 0.000 0.931 512 S CB 0.116 63.126 63.200 -0.317 0.000 0.791 512 S HN 0.459 nan 8.310 nan 0.000 0.513 513 G N 1.379 110.164 108.800 -0.025 0.000 2.176 513 G HA2 -0.263 3.697 3.960 -0.000 0.000 0.253 513 G HA3 -0.263 3.697 3.960 -0.000 0.000 0.253 513 G C -0.215 174.703 174.900 0.030 0.000 0.979 513 G CA 0.111 45.230 45.100 0.031 0.000 0.641 513 G HN 0.701 nan 8.290 nan 0.000 0.530 514 D N 0.785 121.174 120.400 -0.018 0.000 2.368 514 D HA 0.308 4.947 4.640 -0.000 0.000 0.268 514 D C 1.608 177.947 176.300 0.064 0.000 1.298 514 D CA 0.045 54.067 54.000 0.037 0.000 0.938 514 D CB 0.420 41.261 40.800 0.069 0.000 1.101 514 D HN 0.200 nan 8.370 nan 0.000 0.509 515 E N 2.057 122.289 120.200 0.053 0.000 2.110 515 E HA -0.141 4.209 4.350 -0.000 0.000 0.193 515 E C 1.609 178.227 176.600 0.031 0.000 0.988 515 E CA 1.057 57.474 56.400 0.029 0.000 0.804 515 E CB -0.021 29.692 29.700 0.022 0.000 0.745 515 E HN 0.582 nan 8.360 nan 0.000 0.458 516 T N 0.545 115.135 114.554 0.061 0.000 2.720 516 T HA -0.122 4.228 4.350 -0.000 0.000 0.268 516 T C 2.112 176.864 174.700 0.088 0.000 1.037 516 T CA 1.541 63.681 62.100 0.067 0.000 1.144 516 T CB -0.190 68.728 68.868 0.083 0.000 0.864 516 T HN 0.054 nan 8.240 nan 0.000 0.444 517 S N 0.333 116.120 115.700 0.145 0.000 2.368 517 S HA -0.026 4.443 4.470 -0.000 0.000 0.224 517 S C 2.117 176.787 174.600 0.117 0.000 1.029 517 S CA 0.733 59.051 58.200 0.198 0.000 0.988 517 S CB -0.183 63.252 63.200 0.392 0.000 0.838 517 S HN 0.399 nan 8.310 nan 0.000 0.462 518 R N 1.391 121.911 120.500 0.034 0.000 2.066 518 R HA -0.153 4.187 4.340 -0.000 0.000 0.232 518 R C 2.585 178.822 176.300 -0.105 0.000 1.131 518 R CA 1.774 57.804 56.100 -0.116 0.000 0.955 518 R CB -0.362 29.734 30.300 -0.340 0.000 0.851 518 R HN 0.640 nan 8.270 nan 0.000 0.432 519 Q N -0.319 119.433 119.800 -0.081 0.000 2.167 519 Q HA -0.128 4.211 4.340 -0.000 0.000 0.202 519 Q C 1.346 177.293 176.000 -0.089 0.000 0.970 519 Q CA 1.395 57.140 55.803 -0.097 0.000 0.855 519 Q CB -0.212 28.478 28.738 -0.080 0.000 0.911 519 Q HN 0.245 nan 8.270 nan 0.000 0.438 520 N N 1.175 119.870 118.700 -0.007 0.000 2.142 520 N HA -0.060 4.679 4.740 -0.000 0.000 0.186 520 N C 1.804 177.345 175.510 0.052 0.000 1.023 520 N CA 1.477 54.570 53.050 0.072 0.000 0.852 520 N CB -0.365 38.201 38.487 0.132 0.000 0.998 520 N HN 0.452 nan 8.380 nan 0.000 0.424 521 A N 1.009 123.843 122.820 0.023 0.000 1.902 521 A HA -0.209 4.111 4.320 -0.000 0.000 0.217 521 A C 2.178 179.668 177.584 -0.157 0.000 1.181 521 A CA 1.658 53.696 52.037 0.002 0.000 0.623 521 A CB -0.710 18.333 19.000 0.072 0.000 0.818 521 A HN 0.426 nan 8.150 nan 0.000 0.443 522 Q N -0.250 119.386 119.800 -0.273 0.000 2.079 522 Q HA -0.176 4.164 4.340 -0.000 0.000 0.200 522 Q C 1.925 177.760 176.000 -0.274 0.000 0.974 522 Q CA 1.722 57.231 55.803 -0.491 0.000 0.840 522 Q CB -0.136 28.312 28.738 -0.483 0.000 0.898 522 Q HN 0.669 nan 8.270 nan 0.000 0.430 523 K N 0.168 120.430 120.400 -0.231 0.000 2.097 523 K HA -0.125 4.195 4.320 -0.000 0.000 0.206 523 K C 2.142 178.661 176.600 -0.135 0.000 1.049 523 K CA 1.170 57.279 56.287 -0.297 0.000 0.933 523 K CB -0.071 32.007 32.500 -0.704 0.000 0.717 523 K HN 0.261 nan 8.250 nan 0.000 0.442 524 L N 0.752 121.949 121.223 -0.043 0.000 2.005 524 L HA -0.195 4.145 4.340 -0.000 0.000 0.207 524 L C 2.332 179.178 176.870 -0.039 0.000 1.072 524 L CA 1.150 55.904 54.840 -0.142 0.000 0.744 524 L CB -0.414 41.561 42.059 -0.140 0.000 0.895 524 L HN 0.169 nan 8.230 nan 0.000 0.433 525 L N -0.544 120.687 121.223 0.014 0.000 2.046 525 L HA -0.245 4.095 4.340 -0.000 0.000 0.208 525 L C 2.245 179.291 176.870 0.293 0.000 1.077 525 L CA 1.124 56.066 54.840 0.170 0.000 0.747 525 L CB -0.623 41.389 42.059 -0.078 0.000 0.896 525 L HN 0.299 nan 8.230 nan 0.000 0.432 526 D N 0.072 120.567 120.400 0.158 0.000 2.097 526 D HA -0.125 4.514 4.640 -0.000 0.000 0.197 526 D C 2.259 178.724 176.300 0.275 0.000 0.984 526 D CA 1.472 55.600 54.000 0.213 0.000 0.826 526 D CB -0.100 40.751 40.800 0.085 0.000 0.973 526 D HN 0.285 nan 8.370 nan 0.000 0.460 527 A N 0.882 123.828 122.820 0.209 0.000 1.883 527 A HA -0.191 4.129 4.320 -0.000 0.000 0.217 527 A C 2.288 180.151 177.584 0.465 0.000 1.186 527 A CA 1.563 53.788 52.037 0.313 0.000 0.624 527 A CB -0.591 18.607 19.000 0.331 0.000 0.822 527 A HN 0.156 nan 8.150 nan 0.000 0.444 528 M N -1.876 117.967 119.600 0.405 0.000 2.117 528 M HA -0.148 4.332 4.480 -0.000 0.000 0.262 528 M C 2.296 178.783 176.300 0.312 0.000 1.065 528 M CA 1.577 57.080 55.300 0.339 0.000 1.114 528 M CB -0.394 32.240 32.600 0.058 0.000 1.361 528 M HN 0.819 nan 8.290 nan 0.000 0.408 529 W N 2.031 123.501 121.300 0.284 0.000 2.379 529 W HA -0.189 4.471 4.660 -0.000 0.000 0.307 529 W C 1.718 178.332 176.519 0.159 0.000 1.200 529 W CA 1.562 59.075 57.345 0.280 0.000 1.297 529 W CB -0.485 29.166 29.460 0.318 0.000 1.140 529 W HN 0.289 nan 8.180 nan 0.000 0.507 530 N N 0.446 119.307 118.700 0.268 0.000 2.216 530 N HA -0.140 4.600 4.740 -0.000 0.000 0.183 530 N C 0.983 176.483 175.510 -0.017 0.000 1.017 530 N CA 1.310 54.417 53.050 0.095 0.000 0.861 530 N CB -0.624 37.966 38.487 0.170 0.000 0.986 530 N HN 0.291 nan 8.380 nan 0.000 0.428 531 N N -0.628 118.090 118.700 0.030 0.000 2.220 531 N HA 0.055 4.794 4.740 -0.000 0.000 0.195 531 N C -0.042 175.190 175.510 -0.464 0.000 1.123 531 N CA 0.185 53.111 53.050 -0.207 0.000 0.874 531 N CB 0.379 38.705 38.487 -0.268 0.000 0.995 531 N HN 0.293 nan 8.380 nan 0.000 0.498 532 Y N 0.106 120.355 120.300 -0.085 0.000 2.707 532 Y HA 0.351 4.900 4.550 -0.000 0.000 0.249 532 Y C 0.477 176.268 175.900 -0.182 0.000 1.166 532 Y CA -0.475 57.550 58.100 -0.126 0.000 1.184 532 Y CB 0.392 38.780 38.460 -0.121 0.000 1.240 532 Y HN -0.224 nan 8.280 nan 0.000 0.547 533 S N 1.613 117.234 115.700 -0.132 0.000 2.601 533 S HA 0.378 4.848 4.470 -0.000 0.000 0.271 533 S C -0.234 174.287 174.600 -0.133 0.000 1.305 533 S CA -0.379 57.700 58.200 -0.202 0.000 1.022 533 S CB 0.709 63.646 63.200 -0.439 0.000 0.940 533 S HN 0.494 nan 8.310 nan 0.000 0.525 534 D N -1.211 119.141 120.400 -0.081 0.000 2.664 534 D HA 0.274 4.914 4.640 -0.000 0.000 0.292 534 D C 0.473 176.753 176.300 -0.033 0.000 1.214 534 D CA -0.671 53.308 54.000 -0.036 0.000 0.932 534 D CB 0.080 40.906 40.800 0.044 0.000 1.420 534 D HN 0.313 nan 8.370 nan 0.000 0.471 535 S N -1.172 114.510 115.700 -0.030 0.000 2.595 535 S HA -0.061 4.409 4.470 -0.000 0.000 0.235 535 S C 0.854 175.442 174.600 -0.020 0.000 0.974 535 S CA 0.495 58.677 58.200 -0.030 0.000 0.942 535 S CB -0.474 62.705 63.200 -0.035 0.000 0.766 535 S HN 0.497 nan 8.310 nan 0.000 0.536 536 K N 0.415 120.802 120.400 -0.021 0.000 2.402 536 K HA 0.436 4.756 4.320 -0.000 0.000 0.204 536 K C 1.067 177.762 176.600 0.159 0.000 1.056 536 K CA 0.227 56.502 56.287 -0.019 0.000 1.069 536 K CB 1.044 33.319 32.500 -0.375 0.000 0.888 536 K HN 0.441 nan 8.250 nan 0.000 0.546 537 G N 1.913 110.790 108.800 0.129 0.000 1.954 537 G HA2 -0.093 3.867 3.960 -0.000 0.000 0.169 537 G HA3 -0.093 3.867 3.960 -0.000 0.000 0.169 537 G C -1.223 173.719 174.900 0.070 0.000 1.013 537 G CA -0.354 44.832 45.100 0.144 0.000 1.258 537 G HN 0.173 nan 8.290 nan 0.000 0.442 538 I N -1.069 119.530 120.570 0.049 0.000 2.865 538 I HA 0.898 5.068 4.170 -0.000 0.000 0.302 538 I C -0.241 175.822 176.117 -0.089 0.000 1.140 538 I CA -0.286 60.966 61.300 -0.081 0.000 1.021 538 I CB 2.361 40.160 38.000 -0.337 0.000 1.233 538 I HN 1.509 nan 8.210 nan 0.000 0.427 539 S N 2.204 117.851 115.700 -0.089 0.000 2.636 539 S HA 0.791 5.261 4.470 -0.000 0.000 0.266 539 S C -0.816 173.770 174.600 -0.024 0.000 1.147 539 S CA -0.493 57.599 58.200 -0.179 0.000 0.815 539 S CB 1.932 64.898 63.200 -0.390 0.000 1.119 539 S HN 1.101 nan 8.310 nan 0.000 0.470 540 T N -0.276 114.241 114.554 -0.062 0.000 2.802 540 T HA 0.552 4.902 4.350 -0.000 0.000 0.311 540 T C -1.691 172.982 174.700 -0.045 0.000 1.405 540 T CA -0.433 61.685 62.100 0.030 0.000 1.016 540 T CB 1.498 70.421 68.868 0.092 0.000 1.352 540 T HN 0.936 nan 8.240 nan 0.000 0.498 541 V N 3.833 123.728 119.914 -0.031 0.000 2.530 541 V HA 0.515 4.635 4.120 -0.000 0.000 0.282 541 V C 0.278 176.341 176.094 -0.051 0.000 1.048 541 V CA -0.059 62.211 62.300 -0.049 0.000 0.997 541 V CB 0.859 32.655 31.823 -0.045 0.000 0.987 541 V HN 0.881 nan 8.190 nan 0.000 0.477 542 E N 4.160 124.323 120.200 -0.063 0.000 2.343 542 E HA 0.556 4.906 4.350 -0.000 0.000 0.270 542 E C -1.279 175.274 176.600 -0.079 0.000 0.895 542 E CA -1.064 55.300 56.400 -0.061 0.000 0.767 542 E CB 1.964 31.633 29.700 -0.053 0.000 1.248 542 E HN 0.583 nan 8.360 nan 0.000 0.440 543 Q N 1.066 120.823 119.800 -0.072 0.000 2.259 543 Q HA 0.320 4.660 4.340 -0.000 0.000 0.249 543 Q C -0.531 175.385 176.000 -0.139 0.000 0.914 543 Q CA -0.809 54.938 55.803 -0.093 0.000 0.904 543 Q CB 1.273 29.977 28.738 -0.057 0.000 1.213 543 Q HN 0.284 nan 8.270 nan 0.000 0.428 544 R N 2.005 122.359 120.500 -0.244 0.000 2.790 544 R HA 0.168 4.508 4.340 -0.000 0.000 0.274 544 R C 0.893 177.074 176.300 -0.198 0.000 1.334 544 R CA -0.227 55.620 56.100 -0.421 0.000 1.543 544 R CB 0.270 29.835 30.300 -1.224 0.000 1.154 544 R HN 0.907 nan 8.270 nan 0.000 0.601 545 G N 0.895 109.664 108.800 -0.053 0.000 2.462 545 G HA2 -0.225 3.734 3.960 -0.000 0.000 0.220 545 G HA3 -0.225 3.734 3.960 -0.000 0.000 0.220 545 G C 0.693 175.650 174.900 0.094 0.000 1.121 545 G CA 0.463 45.586 45.100 0.039 0.000 0.758 545 G HN 0.357 nan 8.290 nan 0.000 0.559 546 D N -0.863 119.562 120.400 0.042 0.000 2.350 546 D HA 0.036 4.676 4.640 -0.000 0.000 0.213 546 D C 1.384 177.413 176.300 -0.451 0.000 1.031 546 D CA -0.134 53.737 54.000 -0.214 0.000 0.861 546 D CB 0.001 40.776 40.800 -0.041 0.000 0.926 546 D HN 0.255 nan 8.370 nan 0.000 0.520 547 Y N 1.180 121.343 120.300 -0.230 0.000 2.465 547 Y HA -0.191 4.359 4.550 -0.000 0.000 0.289 547 Y C 2.155 177.937 175.900 -0.197 0.000 1.150 547 Y CA 0.634 58.694 58.100 -0.067 0.000 1.293 547 Y CB -1.026 37.542 38.460 0.180 0.000 0.977 547 Y HN 0.368 nan 8.280 nan 0.000 0.556 548 H N -1.676 117.352 119.070 -0.071 0.000 2.491 548 H HA -0.004 4.552 4.556 -0.000 0.000 0.290 548 H C 1.824 177.021 175.328 -0.219 0.000 1.050 548 H CA 1.185 57.170 56.048 -0.106 0.000 1.309 548 H CB -0.513 29.190 29.762 -0.098 0.000 1.392 548 H HN 0.121 nan 8.280 nan 0.000 0.554 549 R N -0.593 119.284 120.500 -1.039 0.000 2.280 549 R HA -0.032 4.307 4.340 -0.000 0.000 0.207 549 R C 1.073 177.034 176.300 -0.565 0.000 1.043 549 R CA 0.787 56.309 56.100 -0.962 0.000 1.006 549 R CB -0.312 28.947 30.300 -1.735 0.000 0.885 549 R HN 0.286 nan 8.270 nan 0.000 0.467 550 F N 0.852 120.479 119.950 -0.539 0.000 2.161 550 F HA -0.179 4.348 4.527 -0.000 0.000 0.300 550 F C 1.909 177.841 175.800 0.219 0.000 1.089 550 F CA 1.532 59.533 58.000 0.001 0.000 1.282 550 F CB 0.092 39.097 39.000 0.008 0.000 1.010 550 F HN -0.046 nan 8.300 nan 0.000 0.485 551 L N -1.181 120.215 121.223 0.289 0.000 2.500 551 L HA 0.060 4.400 4.340 -0.000 0.000 0.219 551 L C 1.237 178.214 176.870 0.180 0.000 1.057 551 L CA 0.720 55.712 54.840 0.253 0.000 0.854 551 L CB -0.349 41.816 42.059 0.177 0.000 1.078 551 L HN 0.062 nan 8.230 nan 0.000 0.480 552 D N -1.799 118.674 120.400 0.121 0.000 2.369 552 D HA -0.038 4.602 4.640 -0.000 0.000 0.211 552 D C 0.824 177.181 176.300 0.095 0.000 1.077 552 D CA -0.174 53.891 54.000 0.108 0.000 0.842 552 D CB 0.082 40.946 40.800 0.106 0.000 0.947 552 D HN -0.014 nan 8.370 nan 0.000 0.509 553 Q N 1.601 121.454 119.800 0.088 0.000 2.337 553 Q HA 0.172 4.512 4.340 -0.000 0.000 0.255 553 Q C -0.581 175.532 176.000 0.188 0.000 0.997 553 Q CA -0.310 55.556 55.803 0.105 0.000 0.925 553 Q CB 0.742 29.521 28.738 0.068 0.000 1.212 553 Q HN 0.297 nan 8.270 nan 0.000 0.436 554 E N 2.573 122.870 120.200 0.161 0.000 2.354 554 E HA 0.302 4.652 4.350 -0.000 0.000 0.269 554 E C -1.075 175.643 176.600 0.197 0.000 1.036 554 E CA -0.534 55.967 56.400 0.168 0.000 0.876 554 E CB 0.847 30.633 29.700 0.142 0.000 1.009 554 E HN 0.465 nan 8.360 nan 0.000 0.416 555 V N 5.464 125.489 119.914 0.185 0.000 2.394 555 V HA 0.188 4.308 4.120 -0.000 0.000 0.282 555 V C -0.162 176.031 176.094 0.165 0.000 1.031 555 V CA -0.643 61.771 62.300 0.190 0.000 0.881 555 V CB 0.781 32.696 31.823 0.154 0.000 0.982 555 V HN 0.587 nan 8.190 nan 0.000 0.451 556 F N 5.949 125.942 119.950 0.071 0.000 2.456 556 F HA 0.553 5.080 4.527 -0.000 0.000 0.358 556 F C -0.124 175.673 175.800 -0.006 0.000 1.095 556 F CA 0.127 58.153 58.000 0.043 0.000 1.216 556 F CB 0.847 39.878 39.000 0.052 0.000 1.125 556 F HN 0.256 nan 8.300 nan 0.000 0.549 557 V N 7.239 126.563 119.914 -0.983 0.000 2.686 557 V HA 0.343 4.463 4.120 -0.000 0.000 0.306 557 V C -2.289 173.183 176.094 -1.038 0.000 1.065 557 V CA -1.988 59.858 62.300 -0.758 0.000 0.894 557 V CB 1.855 33.482 31.823 -0.327 0.000 1.004 557 V HN 0.648 nan 8.190 nan 0.000 0.424 558 P HA 0.184 nan 4.420 nan 0.000 0.266 558 P C -0.177 177.055 177.300 -0.113 0.000 1.195 558 P CA 0.084 63.010 63.100 -0.291 0.000 0.768 558 P CB 0.463 32.113 31.700 -0.084 0.000 0.838 559 A N 3.276 126.073 122.820 -0.038 0.000 2.566 559 A HA 0.368 4.688 4.320 -0.000 0.000 0.245 559 A C 1.628 179.242 177.584 0.050 0.000 1.056 559 A CA 0.884 52.926 52.037 0.008 0.000 0.757 559 A CB -1.462 17.559 19.000 0.036 0.000 0.979 559 A HN 0.904 nan 8.150 nan 0.000 0.508 560 G N 1.025 109.850 108.800 0.042 0.000 2.199 560 G HA2 -0.293 3.667 3.960 -0.000 0.000 0.254 560 G HA3 -0.293 3.667 3.960 -0.000 0.000 0.254 560 G C 0.092 175.025 174.900 0.055 0.000 0.982 560 G CA 0.429 45.552 45.100 0.037 0.000 0.632 560 G HN 1.221 nan 8.290 nan 0.000 0.529 561 W N 2.687 123.928 121.300 -0.098 0.000 2.322 561 W HA 0.579 5.238 4.660 -0.000 0.000 0.307 561 W C 0.679 177.123 176.519 -0.125 0.000 1.220 561 W CA 0.505 57.781 57.345 -0.116 0.000 1.210 561 W CB 1.106 30.485 29.460 -0.135 0.000 1.223 561 W HN 0.473 nan 8.180 nan 0.000 0.511 562 T N 3.060 117.403 114.554 -0.352 0.000 2.912 562 T HA 0.878 5.228 4.350 -0.000 0.000 0.299 562 T C -0.390 173.913 174.700 -0.662 0.000 1.052 562 T CA -0.592 61.351 62.100 -0.261 0.000 0.996 562 T CB 1.640 70.397 68.868 -0.184 0.000 1.070 562 T HN 0.735 nan 8.240 nan 0.000 0.465 563 G N 1.189 109.787 108.800 -0.337 0.000 2.663 563 G HA2 0.687 4.647 3.960 -0.000 0.000 0.299 563 G HA3 0.687 4.647 3.960 -0.000 0.000 0.299 563 G C -2.049 172.800 174.900 -0.085 0.000 1.372 563 G CA -1.145 43.738 45.100 -0.362 0.000 0.781 563 G HN 0.791 nan 8.290 nan 0.000 0.491 564 K N 0.193 120.562 120.400 -0.050 0.000 2.422 564 K HA 0.517 4.836 4.320 -0.000 0.000 0.251 564 K C -0.444 176.233 176.600 0.128 0.000 0.933 564 K CA -0.981 55.325 56.287 0.031 0.000 0.798 564 K CB 2.326 34.831 32.500 0.008 0.000 1.238 564 K HN 0.269 nan 8.250 nan 0.000 0.428 565 M N 1.877 121.539 119.600 0.103 0.000 2.247 565 M HA 0.173 4.653 4.480 -0.000 0.000 0.326 565 M C -1.652 174.626 176.300 -0.036 0.000 1.134 565 M CA -2.319 53.028 55.300 0.077 0.000 1.136 565 M CB -0.173 32.403 32.600 -0.039 0.000 1.454 565 M HN 0.280 nan 8.290 nan 0.000 0.467 566 P HA -0.190 nan 4.420 nan 0.000 0.217 566 P C 0.818 178.019 177.300 -0.164 0.000 1.151 566 P CA 1.492 64.433 63.100 -0.265 0.000 0.849 566 P CB -0.089 31.164 31.700 -0.744 0.000 0.787 567 N N -1.485 117.069 118.700 -0.242 0.000 2.461 567 N HA -0.002 4.737 4.740 -0.000 0.000 0.188 567 N C 1.301 176.729 175.510 -0.136 0.000 1.134 567 N CA 1.313 54.236 53.050 -0.212 0.000 0.878 567 N CB -0.568 37.732 38.487 -0.312 0.000 0.972 567 N HN 0.253 nan 8.380 nan 0.000 0.456 568 G N -0.149 108.598 108.800 -0.089 0.000 2.259 568 G HA2 -0.225 3.735 3.960 -0.000 0.000 0.217 568 G HA3 -0.225 3.735 3.960 -0.000 0.000 0.217 568 G C -0.573 174.296 174.900 -0.053 0.000 1.001 568 G CA -0.011 45.055 45.100 -0.058 0.000 0.627 568 G HN 0.425 nan 8.290 nan 0.000 0.501 569 D N 1.248 121.604 120.400 -0.073 0.000 2.586 569 D HA 0.301 4.940 4.640 -0.000 0.000 0.234 569 D C 0.861 177.154 176.300 -0.012 0.000 1.132 569 D CA 0.389 54.358 54.000 -0.051 0.000 0.860 569 D CB 1.475 42.233 40.800 -0.070 0.000 1.159 569 D HN 0.222 nan 8.370 nan 0.000 0.490 570 V N 4.227 124.137 119.914 -0.006 0.000 2.530 570 V HA 0.139 4.259 4.120 -0.000 0.000 0.282 570 V C 0.794 176.913 176.094 0.043 0.000 1.048 570 V CA -0.391 61.914 62.300 0.008 0.000 0.997 570 V CB 0.800 32.620 31.823 -0.004 0.000 0.987 570 V HN 0.311 nan 8.190 nan 0.000 0.477 571 I N 7.138 127.758 120.570 0.083 0.000 2.312 571 I HA 0.525 4.695 4.170 -0.000 0.000 0.290 571 I C 0.057 176.270 176.117 0.159 0.000 1.008 571 I CA -0.224 61.166 61.300 0.150 0.000 1.226 571 I CB 0.592 38.769 38.000 0.295 0.000 1.371 571 I HN 0.735 nan 8.210 nan 0.000 0.468 572 K N 2.650 123.108 120.400 0.096 0.000 2.607 572 K HA 0.452 4.772 4.320 -0.000 0.000 0.287 572 K C -1.080 175.527 176.600 0.010 0.000 0.996 572 K CA -0.897 55.431 56.287 0.068 0.000 0.876 572 K CB 1.052 33.574 32.500 0.037 0.000 1.496 572 K HN 0.266 nan 8.250 nan 0.000 0.415 573 S N -0.023 115.660 115.700 -0.027 0.000 2.558 573 S HA 0.322 4.792 4.470 -0.000 0.000 0.293 573 S C 1.165 175.759 174.600 -0.010 0.000 1.292 573 S CA 1.169 59.330 58.200 -0.065 0.000 1.063 573 S CB 0.325 63.480 63.200 -0.076 0.000 0.831 573 S HN 1.079 nan 8.310 nan 0.000 0.499 574 G N 0.900 109.704 108.800 0.008 0.000 2.238 574 G HA2 -0.268 3.692 3.960 -0.000 0.000 0.217 574 G HA3 -0.268 3.692 3.960 -0.000 0.000 0.217 574 G C 0.238 175.173 174.900 0.059 0.000 0.996 574 G CA -0.219 44.905 45.100 0.040 0.000 0.632 574 G HN 1.475 nan 8.290 nan 0.000 0.503 575 V N -0.758 119.189 119.914 0.055 0.000 2.999 575 V HA 0.656 4.776 4.120 -0.000 0.000 0.307 575 V C 0.507 176.668 176.094 0.112 0.000 1.084 575 V CA -0.548 61.797 62.300 0.075 0.000 1.155 575 V CB 1.221 33.082 31.823 0.063 0.000 0.975 575 V HN 0.281 nan 8.190 nan 0.000 0.490 576 K N 2.100 122.585 120.400 0.141 0.000 2.245 576 K HA 0.397 4.717 4.320 -0.000 0.000 0.234 576 K C 0.468 177.223 176.600 0.258 0.000 1.021 576 K CA -0.706 55.705 56.287 0.207 0.000 0.898 576 K CB 1.121 33.752 32.500 0.218 0.000 1.163 576 K HN 0.713 nan 8.250 nan 0.000 0.459 577 F N 1.171 121.242 119.950 0.201 0.000 2.063 577 F HA -0.298 4.228 4.527 -0.000 0.000 0.298 577 F C 1.957 177.918 175.800 0.267 0.000 1.109 577 F CA 1.764 59.910 58.000 0.242 0.000 1.212 577 F CB -0.184 39.005 39.000 0.314 0.000 0.973 577 F HN 0.502 nan 8.300 nan 0.000 0.480 578 I N 0.763 121.622 120.570 0.482 0.000 2.493 578 I HA -0.246 3.924 4.170 -0.000 0.000 0.254 578 I C 1.821 178.019 176.117 0.134 0.000 1.160 578 I CA 1.518 63.039 61.300 0.368 0.000 1.445 578 I CB -0.845 37.462 38.000 0.512 0.000 1.086 578 I HN 0.136 nan 8.210 nan 0.000 0.433 579 D N 0.695 121.167 120.400 0.121 0.000 2.218 579 D HA -0.116 4.524 4.640 -0.000 0.000 0.204 579 D C 1.812 178.112 176.300 0.001 0.000 0.976 579 D CA 1.797 55.832 54.000 0.058 0.000 0.853 579 D CB -0.169 40.676 40.800 0.074 0.000 0.939 579 D HN 0.613 nan 8.370 nan 0.000 0.481 580 I N -2.858 117.696 120.570 -0.027 0.000 3.914 580 I HA 0.319 4.488 4.170 -0.000 0.000 0.333 580 I C 0.181 176.229 176.117 -0.114 0.000 1.449 580 I CA -0.212 61.057 61.300 -0.052 0.000 1.135 580 I CB 0.335 38.328 38.000 -0.011 0.000 1.073 580 I HN -0.310 nan 8.210 nan 0.000 0.401 581 R N 0.788 121.206 120.500 -0.138 0.000 2.579 581 R HA 0.146 4.486 4.340 -0.000 0.000 0.386 581 R C 1.317 177.515 176.300 -0.169 0.000 1.065 581 R CA 0.434 56.414 56.100 -0.201 0.000 1.143 581 R CB 0.701 30.968 30.300 -0.054 0.000 1.357 581 R HN 0.414 nan 8.270 nan 0.000 0.644 582 S N 0.253 115.832 115.700 -0.201 0.000 2.465 582 S HA -0.200 4.270 4.470 -0.000 0.000 0.241 582 S C 1.523 175.965 174.600 -0.264 0.000 1.000 582 S CA 0.942 59.022 58.200 -0.199 0.000 0.964 582 S CB -0.008 63.093 63.200 -0.165 0.000 0.763 582 S HN 0.318 nan 8.310 nan 0.000 0.512 583 K N -0.381 119.801 120.400 -0.364 0.000 2.362 583 K HA 0.007 4.326 4.320 -0.000 0.000 0.200 583 K C 1.409 177.951 176.600 -0.096 0.000 1.046 583 K CA 0.901 56.989 56.287 -0.333 0.000 0.952 583 K CB -0.307 31.802 32.500 -0.651 0.000 0.753 583 K HN 0.361 nan 8.250 nan 0.000 0.466 584 Y N 1.731 121.974 120.300 -0.094 0.000 2.403 584 Y HA -0.155 4.394 4.550 -0.000 0.000 0.291 584 Y C 1.499 177.057 175.900 -0.570 0.000 1.143 584 Y CA 1.088 59.151 58.100 -0.061 0.000 1.257 584 Y CB 0.018 38.505 38.460 0.045 0.000 0.984 584 Y HN -0.054 nan 8.280 nan 0.000 0.550 585 K N -0.409 119.580 120.400 -0.686 0.000 2.439 585 K HA -0.126 4.194 4.320 -0.000 0.000 0.197 585 K C 1.469 177.847 176.600 -0.370 0.000 1.041 585 K CA 0.836 56.485 56.287 -1.062 0.000 0.970 585 K CB -0.028 32.038 32.500 -0.723 0.000 0.773 585 K HN 0.460 nan 8.250 nan 0.000 0.479 586 Q N 0.409 120.117 119.800 -0.154 0.000 2.319 586 Q HA 0.008 4.348 4.340 -0.000 0.000 0.202 586 Q C -0.054 175.983 176.000 0.062 0.000 0.896 586 Q CA -0.100 55.688 55.803 -0.026 0.000 0.942 586 Q CB 0.429 29.148 28.738 -0.031 0.000 1.083 586 Q HN 0.223 nan 8.270 nan 0.000 0.510 587 D N 1.134 121.614 120.400 0.133 0.000 2.455 587 D HA -0.018 4.622 4.640 -0.000 0.000 0.241 587 D C -1.762 174.642 176.300 0.173 0.000 1.138 587 D CA -1.505 52.608 54.000 0.190 0.000 0.877 587 D CB 1.391 42.396 40.800 0.342 0.000 1.187 587 D HN -0.074 nan 8.370 nan 0.000 0.451 588 P HA -0.119 nan 4.420 nan 0.000 0.217 588 P C 0.498 177.853 177.300 0.092 0.000 1.148 588 P CA 1.150 64.296 63.100 0.078 0.000 0.828 588 P CB 0.253 31.973 31.700 0.035 0.000 0.783 589 E N -2.390 117.876 120.200 0.109 0.000 2.479 589 E HA -0.066 4.284 4.350 -0.000 0.000 0.193 589 E C 1.441 178.090 176.600 0.081 0.000 1.049 589 E CA -0.223 56.224 56.400 0.080 0.000 0.870 589 E CB -0.368 29.372 29.700 0.067 0.000 0.944 589 E HN 0.422 nan 8.360 nan 0.000 0.492 590 W N 2.004 123.281 121.300 -0.039 0.000 2.333 590 W HA -0.251 4.409 4.660 -0.000 0.000 0.316 590 W C 1.565 178.041 176.519 -0.071 0.000 1.215 590 W CA 1.341 58.637 57.345 -0.083 0.000 1.278 590 W CB 0.120 29.559 29.460 -0.035 0.000 1.154 590 W HN 0.100 nan 8.180 nan 0.000 0.486 591 Q N -0.303 119.515 119.800 0.030 0.000 2.084 591 Q HA -0.154 4.186 4.340 -0.000 0.000 0.202 591 Q C 2.046 177.964 176.000 -0.137 0.000 0.978 591 Q CA 2.345 58.112 55.803 -0.061 0.000 0.844 591 Q CB -1.251 27.509 28.738 0.037 0.000 0.898 591 Q HN 0.255 nan 8.270 nan 0.000 0.426 592 T N 1.634 116.130 114.554 -0.097 0.000 2.746 592 T HA -0.113 4.237 4.350 -0.000 0.000 0.267 592 T C 1.729 176.339 174.700 -0.149 0.000 1.039 592 T CA 1.131 63.175 62.100 -0.093 0.000 1.142 592 T CB -0.144 68.693 68.868 -0.050 0.000 0.866 592 T HN 0.194 nan 8.240 nan 0.000 0.444 593 M N 1.075 120.541 119.600 -0.223 0.000 2.086 593 M HA -0.082 4.398 4.480 -0.000 0.000 0.261 593 M C 2.272 178.358 176.300 -0.357 0.000 1.067 593 M CA 1.553 56.688 55.300 -0.274 0.000 1.116 593 M CB -0.641 31.728 32.600 -0.385 0.000 1.348 593 M HN 0.124 nan 8.290 nan 0.000 0.407 594 V N 0.892 120.478 119.914 -0.547 0.000 2.407 594 V HA -0.234 3.886 4.120 -0.000 0.000 0.248 594 V C 2.724 178.678 176.094 -0.234 0.000 1.055 594 V CA 1.702 63.726 62.300 -0.461 0.000 1.049 594 V CB -1.511 29.976 31.823 -0.560 0.000 0.662 594 V HN 0.602 nan 8.190 nan 0.000 0.455 595 A N 0.139 122.847 122.820 -0.187 0.000 1.908 595 A HA -0.158 4.162 4.320 -0.000 0.000 0.218 595 A C 2.436 179.965 177.584 -0.092 0.000 1.181 595 A CA 2.203 54.174 52.037 -0.109 0.000 0.627 595 A CB -0.781 18.168 19.000 -0.085 0.000 0.818 595 A HN 0.574 nan 8.150 nan 0.000 0.445 596 A N -0.411 122.349 122.820 -0.100 0.000 1.898 596 A HA -0.004 4.316 4.320 -0.000 0.000 0.216 596 A C 2.156 179.701 177.584 -0.065 0.000 1.181 596 A CA 1.426 53.419 52.037 -0.073 0.000 0.620 596 A CB -0.561 18.398 19.000 -0.068 0.000 0.819 596 A HN 0.473 nan 8.150 nan 0.000 0.442 597 L N -0.743 120.431 121.223 -0.082 0.000 2.141 597 L HA -0.197 4.142 4.340 -0.000 0.000 0.209 597 L C 2.828 179.668 176.870 -0.050 0.000 1.094 597 L CA 0.987 55.793 54.840 -0.058 0.000 0.763 597 L CB -0.459 41.559 42.059 -0.068 0.000 0.908 597 L HN 0.406 nan 8.230 nan 0.000 0.437 598 Q N -0.112 119.652 119.800 -0.060 0.000 2.119 598 Q HA -0.078 4.262 4.340 -0.000 0.000 0.201 598 Q C 2.224 178.202 176.000 -0.036 0.000 0.972 598 Q CA 1.502 57.279 55.803 -0.043 0.000 0.847 598 Q CB -0.240 28.472 28.738 -0.044 0.000 0.903 598 Q HN 0.485 nan 8.270 nan 0.000 0.433 599 A N -0.000 122.796 122.820 -0.040 0.000 2.235 599 A HA 0.273 4.593 4.320 -0.000 0.000 0.208 599 A C 1.375 178.939 177.584 -0.033 0.000 1.172 599 A CA 0.893 52.910 52.037 -0.034 0.000 0.786 599 A CB -0.521 18.457 19.000 -0.036 0.000 0.804 599 A HN 0.428 nan 8.150 nan 0.000 0.479 600 G N -1.078 107.701 108.800 -0.035 0.000 2.160 600 G HA2 -0.268 3.692 3.960 -0.000 0.000 0.251 600 G HA3 -0.268 3.692 3.960 -0.000 0.000 0.251 600 G C 0.008 174.886 174.900 -0.036 0.000 1.008 600 G CA 0.605 45.684 45.100 -0.036 0.000 0.724 600 G HN 0.689 nan 8.290 nan 0.000 0.514 601 Q N -1.322 118.456 119.800 -0.035 0.000 2.240 601 Q HA 0.697 5.036 4.340 -0.000 0.000 0.260 601 Q C -0.045 175.938 176.000 -0.028 0.000 1.018 601 Q CA -1.057 54.726 55.803 -0.033 0.000 0.898 601 Q CB 2.292 31.009 28.738 -0.035 0.000 1.301 601 Q HN 0.137 nan 8.270 nan 0.000 0.469 602 V N 2.470 122.368 119.914 -0.027 0.000 2.432 602 V HA 0.254 4.374 4.120 -0.000 0.000 0.275 602 V C -2.146 173.925 176.094 -0.038 0.000 1.043 602 V CA -1.623 60.664 62.300 -0.022 0.000 0.925 602 V CB 0.889 32.698 31.823 -0.024 0.000 0.985 602 V HN 0.631 nan 8.190 nan 0.000 0.466 603 P HA 0.255 nan 4.420 nan 0.000 0.269 603 P C -0.320 176.919 177.300 -0.101 0.000 1.209 603 P CA 0.043 63.111 63.100 -0.053 0.000 0.776 603 P CB 0.420 32.121 31.700 0.002 0.000 0.876 604 T N -0.666 113.837 114.554 -0.084 0.000 2.907 604 T HA 0.644 4.994 4.350 -0.000 0.000 0.292 604 T C -0.796 173.859 174.700 -0.076 0.000 1.043 604 T CA -0.855 61.191 62.100 -0.091 0.000 1.003 604 T CB 1.562 70.391 68.868 -0.065 0.000 1.084 604 T HN 0.362 nan 8.240 nan 0.000 0.483 605 Q N 0.272 120.024 119.800 -0.080 0.000 2.456 605 Q HA 0.476 4.816 4.340 -0.000 0.000 0.284 605 Q C -1.215 174.750 176.000 -0.058 0.000 1.061 605 Q CA -0.963 54.811 55.803 -0.049 0.000 0.799 605 Q CB 3.238 31.960 28.738 -0.028 0.000 1.445 605 Q HN 0.715 nan 8.270 nan 0.000 0.411 606 R N 2.390 122.858 120.500 -0.053 0.000 2.363 606 R HA 0.417 4.757 4.340 -0.000 0.000 0.297 606 R C -1.416 174.794 176.300 -0.149 0.000 1.208 606 R CA -0.151 55.888 56.100 -0.101 0.000 1.121 606 R CB 0.119 30.380 30.300 -0.066 0.000 1.124 606 R HN 0.513 nan 8.270 nan 0.000 0.561 607 L N 3.249 124.357 121.223 -0.190 0.000 2.343 607 L HA 0.416 4.756 4.340 -0.000 0.000 0.275 607 L C -0.320 176.326 176.870 -0.372 0.000 1.056 607 L CA -0.968 53.769 54.840 -0.173 0.000 0.804 607 L CB 1.599 43.626 42.059 -0.054 0.000 1.203 607 L HN 0.585 nan 8.230 nan 0.000 0.440 608 H N 1.407 120.462 119.070 -0.026 0.000 2.539 608 H HA 0.334 4.890 4.556 -0.000 0.000 0.247 608 H C -0.770 174.577 175.328 0.033 0.000 1.363 608 H CA -0.548 55.506 56.048 0.010 0.000 1.371 608 H CB 0.283 30.057 29.762 0.021 0.000 1.438 608 H HN 0.313 nan 8.280 nan 0.000 0.523 609 R N 1.507 121.966 120.500 -0.068 0.000 2.347 609 R HA 0.017 4.357 4.340 -0.000 0.000 0.304 609 R C 0.606 176.796 176.300 -0.183 0.000 1.072 609 R CA -0.275 55.696 56.100 -0.215 0.000 0.980 609 R CB 0.524 30.521 30.300 -0.504 0.000 0.986 609 R HN 0.498 nan 8.270 nan 0.000 0.448 610 F N 4.819 124.686 119.950 -0.138 0.000 2.087 610 F HA -0.300 4.227 4.527 -0.000 0.000 0.299 610 F C 1.919 177.633 175.800 -0.143 0.000 1.100 610 F CA 1.735 59.659 58.000 -0.127 0.000 1.226 610 F CB -0.072 38.872 39.000 -0.094 0.000 0.983 610 F HN 0.712 nan 8.300 nan 0.000 0.479 611 W N 0.596 121.796 121.300 -0.167 0.000 2.363 611 W HA -0.069 4.591 4.660 -0.000 0.000 0.296 611 W C 2.020 178.264 176.519 -0.459 0.000 1.212 611 W CA 1.121 58.160 57.345 -0.510 0.000 1.260 611 W CB -1.593 27.569 29.460 -0.496 0.000 1.131 611 W HN 0.179 nan 8.180 nan 0.000 0.530 612 A N 1.630 123.832 122.820 -1.031 0.000 1.877 612 A HA -0.230 4.090 4.320 -0.000 0.000 0.216 612 A C 2.201 179.579 177.584 -0.342 0.000 1.186 612 A CA 1.886 53.391 52.037 -0.888 0.000 0.620 612 A CB -0.926 17.478 19.000 -0.993 0.000 0.822 612 A HN 0.277 nan 8.150 nan 0.000 0.443 613 Q N 0.290 119.888 119.800 -0.337 0.000 2.061 613 Q HA -0.120 4.220 4.340 -0.000 0.000 0.204 613 Q C 2.434 178.341 176.000 -0.155 0.000 0.984 613 Q CA 1.893 57.575 55.803 -0.202 0.000 0.846 613 Q CB -0.867 27.673 28.738 -0.330 0.000 0.902 613 Q HN 0.636 nan 8.270 nan 0.000 0.421 614 S N 1.212 116.714 115.700 -0.330 0.000 2.382 614 S HA -0.168 4.302 4.470 -0.000 0.000 0.228 614 S C 1.915 176.547 174.600 0.054 0.000 1.027 614 S CA 1.323 59.434 58.200 -0.149 0.000 0.991 614 S CB -0.141 62.953 63.200 -0.177 0.000 0.823 614 S HN 0.375 nan 8.310 nan 0.000 0.469 615 E N 0.939 121.184 120.200 0.075 0.000 2.085 615 E HA -0.156 4.194 4.350 -0.000 0.000 0.194 615 E C 1.663 178.373 176.600 0.183 0.000 0.994 615 E CA 1.115 57.639 56.400 0.207 0.000 0.801 615 E CB -0.338 29.575 29.700 0.355 0.000 0.743 615 E HN 0.469 nan 8.360 nan 0.000 0.453 616 F N 0.483 120.457 119.950 0.041 0.000 2.146 616 F HA -0.032 4.495 4.527 -0.000 0.000 0.298 616 F C 1.967 177.834 175.800 0.111 0.000 1.096 616 F CA 1.478 59.523 58.000 0.075 0.000 1.275 616 F CB -0.813 38.224 39.000 0.062 0.000 1.008 616 F HN 0.111 nan 8.300 nan 0.000 0.480 617 A N 0.068 122.921 122.820 0.055 0.000 1.851 617 A HA -0.157 4.163 4.320 -0.000 0.000 0.216 617 A C 2.347 180.062 177.584 0.218 0.000 1.195 617 A CA 2.275 54.358 52.037 0.076 0.000 0.622 617 A CB -1.459 17.598 19.000 0.095 0.000 0.831 617 A HN 0.239 nan 8.150 nan 0.000 0.444 618 V N 0.038 120.019 119.914 0.112 0.000 2.324 618 V HA -0.305 3.815 4.120 -0.000 0.000 0.250 618 V C 3.058 179.065 176.094 -0.145 0.000 1.060 618 V CA 2.099 64.335 62.300 -0.105 0.000 1.042 618 V CB -1.339 30.166 31.823 -0.529 0.000 0.650 618 V HN 0.648 nan 8.190 nan 0.000 0.450 619 A N 0.132 122.887 122.820 -0.108 0.000 1.908 619 A HA -0.254 4.066 4.320 -0.000 0.000 0.218 619 A C 2.115 179.638 177.584 -0.102 0.000 1.181 619 A CA 2.081 54.074 52.037 -0.075 0.000 0.627 619 A CB -0.652 18.346 19.000 -0.003 0.000 0.818 619 A HN 0.616 nan 8.150 nan 0.000 0.445 620 N N -0.111 118.494 118.700 -0.157 0.000 2.142 620 N HA -0.119 4.620 4.740 -0.000 0.000 0.186 620 N C 1.901 177.415 175.510 0.007 0.000 1.023 620 N CA 1.403 54.390 53.050 -0.105 0.000 0.852 620 N CB -0.546 37.843 38.487 -0.163 0.000 0.998 620 N HN 0.495 nan 8.380 nan 0.000 0.424 621 G N 1.136 109.934 108.800 -0.003 0.000 2.421 621 G HA2 -0.165 3.795 3.960 -0.000 0.000 0.216 621 G HA3 -0.165 3.795 3.960 -0.000 0.000 0.216 621 G C 1.778 176.612 174.900 -0.110 0.000 1.171 621 G CA 0.640 45.712 45.100 -0.048 0.000 0.775 621 G HN 0.152 nan 8.290 nan 0.000 0.543 622 V N -0.158 119.647 119.914 -0.183 0.000 2.287 622 V HA -0.245 3.875 4.120 -0.000 0.000 0.248 622 V C 2.302 178.243 176.094 -0.255 0.000 1.053 622 V CA 1.983 64.113 62.300 -0.283 0.000 1.027 622 V CB -0.678 30.968 31.823 -0.296 0.000 0.646 622 V HN 0.489 nan 8.190 nan 0.000 0.447 623 Y N 1.033 121.189 120.300 -0.240 0.000 2.181 623 Y HA -0.189 4.361 4.550 -0.000 0.000 0.288 623 Y C 2.390 178.210 175.900 -0.132 0.000 1.146 623 Y CA 1.517 59.494 58.100 -0.205 0.000 1.164 623 Y CB -0.396 37.836 38.460 -0.381 0.000 0.982 623 Y HN 0.171 nan 8.280 nan 0.000 0.515 624 A N -0.102 122.759 122.820 0.067 0.000 2.019 624 A HA -0.139 4.180 4.320 -0.000 0.000 0.219 624 A C 2.161 179.731 177.584 -0.022 0.000 1.164 624 A CA 1.853 53.942 52.037 0.086 0.000 0.644 624 A CB -0.920 18.134 19.000 0.090 0.000 0.805 624 A HN 0.594 nan 8.150 nan 0.000 0.449 625 I N -0.944 119.561 120.570 -0.109 0.000 2.585 625 I HA -0.088 4.082 4.170 -0.000 0.000 0.254 625 I C 1.991 177.949 176.117 -0.265 0.000 1.129 625 I CA 0.672 61.869 61.300 -0.172 0.000 1.455 625 I CB -0.148 37.703 38.000 -0.248 0.000 1.111 625 I HN 0.229 nan 8.210 nan 0.000 0.433 626 L N -0.573 120.401 121.223 -0.415 0.000 2.341 626 L HA 0.018 4.358 4.340 -0.000 0.000 0.214 626 L C 0.145 176.455 176.870 -0.933 0.000 1.115 626 L CA 0.802 55.261 54.840 -0.636 0.000 0.820 626 L CB 0.029 41.627 42.059 -0.767 0.000 0.944 626 L HN 0.125 nan 8.230 nan 0.000 0.452 627 F N 0.209 119.876 119.950 -0.472 0.000 2.584 627 F HA 0.301 4.828 4.527 -0.000 0.000 0.328 627 F C -1.550 174.103 175.800 -0.246 0.000 1.407 627 F CA -1.797 55.942 58.000 -0.434 0.000 1.145 627 F CB 0.525 39.042 39.000 -0.804 0.000 1.440 627 F HN -0.166 nan 8.300 nan 0.000 0.580 628 P HA -0.082 nan 4.420 nan 0.000 0.231 628 P C -0.255 177.064 177.300 0.031 0.000 1.158 628 P CA 1.170 64.262 63.100 -0.014 0.000 0.763 628 P CB 0.564 32.238 31.700 -0.043 0.000 0.805 629 D N 0.000 120.434 120.400 0.057 0.000 6.856 629 D HA 0.000 4.640 4.640 -0.000 0.000 0.175 629 D CA 0.000 54.041 54.000 0.068 0.000 0.868 629 D CB 0.000 40.831 40.800 0.051 0.000 0.688 629 D HN 0.000 nan 8.370 nan 0.000 0.683