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 1fbw_1_A DATA FIRST_RESID 1 DATA SEQUENCE ASSPANKVYQ DRFESMYSKI KDPANGYFSE QGIPYHSIET LMVEAPDYGH DATA SEQUENCE VTTSQAMSYY MWLEAMHGRF SGDFTGFDKS WSVTEQYLIP TEKDQPNTSM DATA SEQUENCE SRYDANKPAT YAPEFQDPSK YPSPLDTSQP VGRDPINSQL TSAYGTSMLY DATA SEQUENCE GMHWILDVDN WYGFGARADG TSKPSYINTF QRGEQESTWE TIPQPCWDEH DATA SEQUENCE KFGGQYGFLD LFTKDTGTPA KQFKYTNAPD ADARAVQATY WADQWAKEQG DATA SEQUENCE KSVSTSVGKA TKMGDYLRYS FFDKYFRKIG QPSQAGTGYD AAHYLLSWYY DATA SEQUENCE AWGGGIDSTW SWIIGSSHNH FGYQNPFAAW VLSTDANFKP KSSNGASDWA DATA SEQUENCE KSLDRQLEFY QWLQSAEGAI AGGATNSWNG RYEAVPSGTS TFYGMGYVEN DATA SEQUENCE PVYADPGSNT WFGMQVWSMQ RVAELYYKTG DARAKKLLDK WAKWINGEIK DATA SEQUENCE FNADGTFQIP STIDWEGQPD TWNPTQGYTG NANLHVKVVN YGTDLGCASS DATA SEQUENCE LANTLTYYAA KSGDETSRQN AQKLLDAMWN NYSDSKGIST VEQRGDYHRF DATA SEQUENCE LDQEVFVPAG WTGKMPNGDV IKSGVKFIDI RSKYKQDPEW QTMVAALQAG DATA SEQUENCE QVPTQRLHRF WAQSEFAVAN GVYAILFPD VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.605 177.584 0.035 0.000 1.274 1 A CA 0.000 52.055 52.037 0.030 0.000 0.836 1 A CB 0.000 19.013 19.000 0.021 0.000 0.831 2 S N 1.582 117.301 115.700 0.030 0.000 2.565 2 S HA 0.515 4.985 4.470 -0.000 0.000 0.276 2 S C 1.040 175.644 174.600 0.007 0.000 1.326 2 S CA 0.292 58.504 58.200 0.020 0.000 1.045 2 S CB 0.623 63.812 63.200 -0.019 0.000 0.918 2 S HN 1.545 nan 8.310 nan 0.000 0.505 3 S N 3.321 119.026 115.700 0.009 0.000 2.584 3 S HA 0.305 4.774 4.470 -0.000 0.000 0.270 3 S C -2.665 171.928 174.600 -0.012 0.000 1.346 3 S CA -1.172 57.029 58.200 0.001 0.000 1.018 3 S CB -0.695 62.509 63.200 0.007 0.000 0.899 3 S HN 0.415 nan 8.310 nan 0.000 0.542 4 P HA 0.416 nan 4.420 nan 0.000 0.268 4 P C -0.984 176.309 177.300 -0.012 0.000 1.205 4 P CA -0.109 62.986 63.100 -0.009 0.000 0.771 4 P CB 0.361 32.055 31.700 -0.011 0.000 0.858 5 A N 2.559 125.382 122.820 0.005 0.000 2.355 5 A HA 0.404 4.723 4.320 -0.000 0.000 0.324 5 A C -0.046 177.535 177.584 -0.005 0.000 1.117 5 A CA -0.725 51.321 52.037 0.016 0.000 0.785 5 A CB 0.680 19.757 19.000 0.127 0.000 1.254 5 A HN 0.542 nan 8.150 nan 0.000 0.453 6 N N 1.300 120.009 118.700 0.015 0.000 2.417 6 N HA -0.033 4.707 4.740 -0.000 0.000 0.272 6 N C 0.861 176.371 175.510 -0.001 0.000 1.304 6 N CA 0.470 53.552 53.050 0.053 0.000 0.906 6 N CB 0.483 39.074 38.487 0.172 0.000 1.135 6 N HN 0.663 nan 8.380 nan 0.000 0.483 7 K N 2.343 122.715 120.400 -0.048 0.000 2.113 7 K HA -0.134 4.185 4.320 -0.000 0.000 0.208 7 K C 1.689 178.180 176.600 -0.182 0.000 1.047 7 K CA 1.232 57.450 56.287 -0.115 0.000 0.928 7 K CB 0.122 32.567 32.500 -0.091 0.000 0.716 7 K HN 0.351 nan 8.250 nan 0.000 0.446 8 V N 0.212 120.007 119.914 -0.198 0.000 2.261 8 V HA -0.270 3.849 4.120 -0.000 0.000 0.246 8 V C 1.842 177.575 176.094 -0.602 0.000 1.047 8 V CA 1.792 63.841 62.300 -0.418 0.000 1.015 8 V CB -0.576 30.928 31.823 -0.532 0.000 0.642 8 V HN 0.265 nan 8.190 nan 0.000 0.446 9 Y N -0.046 120.123 120.300 -0.218 0.000 2.373 9 Y HA -0.153 4.397 4.550 -0.000 0.000 0.293 9 Y C 2.665 178.392 175.900 -0.288 0.000 1.129 9 Y CA 1.504 59.461 58.100 -0.238 0.000 1.226 9 Y CB -0.315 38.103 38.460 -0.070 0.000 1.000 9 Y HN 0.269 nan 8.280 nan 0.000 0.549 10 Q N 0.564 120.207 119.800 -0.261 0.000 2.079 10 Q HA -0.198 4.142 4.340 -0.000 0.000 0.200 10 Q C 1.252 177.008 176.000 -0.407 0.000 0.974 10 Q CA 1.785 57.237 55.803 -0.584 0.000 0.840 10 Q CB -0.025 28.279 28.738 -0.724 0.000 0.898 10 Q HN 0.362 nan 8.270 nan 0.000 0.430 11 D N 0.184 120.390 120.400 -0.325 0.000 2.144 11 D HA -0.132 4.508 4.640 -0.000 0.000 0.199 11 D C 1.920 178.065 176.300 -0.259 0.000 0.984 11 D CA 0.964 54.813 54.000 -0.252 0.000 0.834 11 D CB -0.028 40.627 40.800 -0.241 0.000 0.955 11 D HN 0.300 nan 8.370 nan 0.000 0.465 12 R N -0.412 119.833 120.500 -0.426 0.000 2.092 12 R HA -0.080 4.260 4.340 -0.000 0.000 0.231 12 R C 2.278 178.471 176.300 -0.178 0.000 1.119 12 R CA 0.585 56.368 56.100 -0.528 0.000 0.970 12 R CB -0.429 29.340 30.300 -0.885 0.000 0.864 12 R HN 0.200 nan 8.270 nan 0.000 0.440 13 F N 2.419 122.225 119.950 -0.241 0.000 2.102 13 F HA -0.162 4.364 4.527 -0.000 0.000 0.298 13 F C 1.896 177.697 175.800 0.002 0.000 1.105 13 F CA 1.573 59.504 58.000 -0.115 0.000 1.239 13 F CB -0.099 38.836 39.000 -0.109 0.000 0.991 13 F HN -0.064 nan 8.300 nan 0.000 0.474 14 E N -0.437 119.713 120.200 -0.084 0.000 2.085 14 E HA -0.244 4.106 4.350 -0.000 0.000 0.194 14 E C 2.383 178.963 176.600 -0.033 0.000 0.994 14 E CA 1.430 57.800 56.400 -0.051 0.000 0.801 14 E CB -0.429 29.285 29.700 0.024 0.000 0.743 14 E HN 0.429 nan 8.360 nan 0.000 0.453 15 S N 0.131 115.836 115.700 0.009 0.000 2.355 15 S HA -0.145 4.325 4.470 -0.000 0.000 0.222 15 S C 1.983 176.634 174.600 0.085 0.000 1.031 15 S CA 0.916 59.182 58.200 0.111 0.000 0.993 15 S CB 0.010 63.386 63.200 0.293 0.000 0.859 15 S HN 0.101 nan 8.310 nan 0.000 0.453 16 M N 0.108 119.737 119.600 0.049 0.000 2.117 16 M HA -0.030 4.450 4.480 -0.000 0.000 0.262 16 M C 1.999 178.228 176.300 -0.118 0.000 1.065 16 M CA 1.401 56.707 55.300 0.010 0.000 1.114 16 M CB -1.502 31.101 32.600 0.005 0.000 1.361 16 M HN 0.588 nan 8.290 nan 0.000 0.408 17 Y N 0.920 120.973 120.300 -0.411 0.000 2.165 17 Y HA -0.228 4.321 4.550 -0.000 0.000 0.286 17 Y C 2.498 178.299 175.900 -0.165 0.000 1.155 17 Y CA 2.114 59.989 58.100 -0.375 0.000 1.164 17 Y CB -0.227 37.906 38.460 -0.546 0.000 0.978 17 Y HN 0.197 nan 8.280 nan 0.000 0.513 18 S N 0.125 115.830 115.700 0.008 0.000 2.368 18 S HA -0.178 4.292 4.470 -0.000 0.000 0.225 18 S C 1.833 176.413 174.600 -0.034 0.000 1.030 18 S CA 1.570 59.769 58.200 -0.002 0.000 0.999 18 S CB -0.229 63.008 63.200 0.063 0.000 0.844 18 S HN 0.443 nan 8.310 nan 0.000 0.459 19 K N 0.727 121.122 120.400 -0.008 0.000 2.097 19 K HA 0.073 4.393 4.320 -0.000 0.000 0.205 19 K C 1.916 178.557 176.600 0.068 0.000 1.050 19 K CA 1.021 57.334 56.287 0.043 0.000 0.938 19 K CB -0.256 32.285 32.500 0.068 0.000 0.718 19 K HN 0.331 nan 8.250 nan 0.000 0.442 20 I N 1.068 121.577 120.570 -0.102 0.000 2.353 20 I HA -0.221 3.949 4.170 -0.000 0.000 0.248 20 I C 1.778 177.934 176.117 0.065 0.000 1.119 20 I CA 1.023 62.182 61.300 -0.235 0.000 1.417 20 I CB 0.030 37.780 38.000 -0.417 0.000 1.078 20 I HN 0.007 nan 8.210 nan 0.000 0.421 21 K N 0.116 120.446 120.400 -0.115 0.000 2.400 21 K HA 0.034 4.354 4.320 -0.000 0.000 0.194 21 K C 0.243 176.811 176.600 -0.052 0.000 1.033 21 K CA 0.172 56.366 56.287 -0.155 0.000 1.021 21 K CB -0.526 31.707 32.500 -0.445 0.000 0.808 21 K HN 0.147 nan 8.250 nan 0.000 0.505 22 D N 2.409 122.821 120.400 0.021 0.000 2.389 22 D HA -0.001 4.639 4.640 -0.000 0.000 0.263 22 D C -1.733 174.605 176.300 0.063 0.000 1.255 22 D CA -1.782 52.239 54.000 0.035 0.000 0.914 22 D CB 1.282 42.111 40.800 0.047 0.000 1.116 22 D HN -0.119 nan 8.370 nan 0.000 0.502 23 P HA -0.156 nan 4.420 nan 0.000 0.216 23 P C 0.890 178.209 177.300 0.031 0.000 1.150 23 P CA 1.672 64.788 63.100 0.027 0.000 0.843 23 P CB 0.151 31.852 31.700 0.002 0.000 0.787 24 A N -0.916 121.916 122.820 0.020 0.000 2.121 24 A HA -0.161 4.159 4.320 -0.000 0.000 0.218 24 A C 1.969 179.545 177.584 -0.013 0.000 1.154 24 A CA 1.447 53.486 52.037 0.004 0.000 0.679 24 A CB -1.021 17.979 19.000 -0.001 0.000 0.795 24 A HN 0.141 nan 8.150 nan 0.000 0.458 25 N N -0.619 118.081 118.700 0.001 0.000 2.416 25 N HA 0.079 4.819 4.740 -0.000 0.000 0.177 25 N C 1.215 176.630 175.510 -0.159 0.000 1.036 25 N CA 1.126 54.133 53.050 -0.073 0.000 0.901 25 N CB -0.069 38.425 38.487 0.012 0.000 0.976 25 N HN 0.605 nan 8.380 nan 0.000 0.444 26 G N 0.227 109.010 108.800 -0.028 0.000 2.198 26 G HA2 -0.309 3.651 3.960 -0.000 0.000 0.257 26 G HA3 -0.309 3.651 3.960 -0.000 0.000 0.257 26 G C 0.372 175.263 174.900 -0.015 0.000 1.042 26 G CA 0.254 45.351 45.100 -0.005 0.000 0.791 26 G HN 0.369 nan 8.290 nan 0.000 0.502 27 Y N -1.220 119.115 120.300 0.059 0.000 2.457 27 Y HA 0.416 4.966 4.550 -0.000 0.000 0.292 27 Y C 1.394 177.012 175.900 -0.471 0.000 1.125 27 Y CA 0.692 58.741 58.100 -0.086 0.000 1.254 27 Y CB 0.177 38.603 38.460 -0.056 0.000 1.012 27 Y HN 0.326 nan 8.280 nan 0.000 0.555 28 F N -0.970 118.878 119.950 -0.169 0.000 2.538 28 F HA 0.387 4.914 4.527 -0.000 0.000 0.325 28 F C 0.627 176.065 175.800 -0.602 0.000 1.066 28 F CA -1.511 56.187 58.000 -0.504 0.000 0.946 28 F CB 1.087 39.879 39.000 -0.347 0.000 1.199 28 F HN -0.340 nan 8.300 nan 0.000 0.473 29 S N 0.261 115.543 115.700 -0.696 0.000 2.661 29 S HA 0.160 4.630 4.470 -0.000 0.000 0.265 29 S C 1.094 175.597 174.600 -0.161 0.000 1.225 29 S CA -0.089 57.846 58.200 -0.441 0.000 0.986 29 S CB 0.800 63.703 63.200 -0.495 0.000 1.008 29 S HN 0.823 nan 8.310 nan 0.000 0.565 30 E N 0.094 120.248 120.200 -0.077 0.000 2.153 30 E HA -0.250 4.099 4.350 -0.000 0.000 0.194 30 E C 1.520 178.080 176.600 -0.067 0.000 0.988 30 E CA 1.203 57.575 56.400 -0.047 0.000 0.811 30 E CB -0.493 29.199 29.700 -0.015 0.000 0.746 30 E HN 0.796 nan 8.360 nan 0.000 0.466 31 Q N 0.171 119.898 119.800 -0.121 0.000 2.365 31 Q HA 0.138 4.478 4.340 -0.000 0.000 0.203 31 Q C 0.652 176.596 176.000 -0.094 0.000 0.929 31 Q CA 0.334 56.064 55.803 -0.122 0.000 0.948 31 Q CB 0.657 29.223 28.738 -0.287 0.000 1.043 31 Q HN 0.561 nan 8.270 nan 0.000 0.505 32 G N 1.278 110.017 108.800 -0.102 0.000 2.137 32 G HA2 -0.260 3.700 3.960 -0.000 0.000 0.237 32 G HA3 -0.260 3.700 3.960 -0.000 0.000 0.237 32 G C -0.013 174.885 174.900 -0.003 0.000 1.002 32 G CA -0.226 44.840 45.100 -0.056 0.000 0.702 32 G HN 0.329 nan 8.290 nan 0.000 0.515 33 I N 2.318 122.784 120.570 -0.172 0.000 2.336 33 I HA 0.329 4.499 4.170 -0.000 0.000 0.292 33 I C -1.728 174.041 176.117 -0.580 0.000 0.991 33 I CA -2.562 58.563 61.300 -0.292 0.000 1.227 33 I CB 1.783 39.554 38.000 -0.382 0.000 1.366 33 I HN -0.094 nan 8.210 nan 0.000 0.466 34 P HA 0.101 nan 4.420 nan 0.000 0.276 34 P C -1.208 175.570 177.300 -0.870 0.000 1.230 34 P CA 0.124 62.377 63.100 -1.411 0.000 0.776 34 P CB 0.460 30.866 31.700 -2.156 0.000 0.888 35 Y N 0.318 120.258 120.300 -0.599 0.000 2.326 35 Y HA 0.074 4.623 4.550 -0.000 0.000 0.324 35 Y C 2.514 178.325 175.900 -0.148 0.000 1.291 35 Y CA -0.262 57.629 58.100 -0.348 0.000 1.348 35 Y CB 0.403 38.602 38.460 -0.434 0.000 1.294 35 Y HN 0.507 nan 8.280 nan 0.000 0.525 36 H N 0.371 119.501 119.070 0.100 0.000 2.353 36 H HA -0.054 4.502 4.556 -0.000 0.000 0.300 36 H C -0.104 175.350 175.328 0.211 0.000 1.090 36 H CA 1.241 57.386 56.048 0.162 0.000 1.327 36 H CB 0.203 30.044 29.762 0.132 0.000 1.383 36 H HN 0.462 nan 8.280 nan 0.000 0.508 37 S N -2.024 113.784 115.700 0.180 0.000 2.550 37 S HA 0.254 4.724 4.470 -0.000 0.000 0.270 37 S C 0.774 175.443 174.600 0.114 0.000 1.145 37 S CA -0.508 57.766 58.200 0.124 0.000 0.852 37 S CB 0.730 63.998 63.200 0.113 0.000 1.119 37 S HN 0.193 nan 8.310 nan 0.000 0.465 38 I N 0.665 121.257 120.570 0.036 0.000 2.179 38 I HA -0.123 4.047 4.170 -0.000 0.000 0.242 38 I C 0.581 176.716 176.117 0.031 0.000 1.088 38 I CA 1.283 62.556 61.300 -0.045 0.000 1.357 38 I CB -0.288 37.542 38.000 -0.284 0.000 1.051 38 I HN 0.666 nan 8.210 nan 0.000 0.409 39 E N 0.707 120.905 120.200 -0.003 0.000 2.360 39 E HA -0.005 4.345 4.350 -0.000 0.000 0.269 39 E C 1.206 177.701 176.600 -0.175 0.000 1.022 39 E CA 0.358 56.725 56.400 -0.056 0.000 0.887 39 E CB 0.584 30.299 29.700 0.024 0.000 0.990 39 E HN 0.259 nan 8.360 nan 0.000 0.426 40 T N 0.378 114.737 114.554 -0.326 0.000 3.009 40 T HA -0.024 4.326 4.350 -0.000 0.000 0.258 40 T C 0.878 175.507 174.700 -0.120 0.000 1.063 40 T CA -0.207 61.574 62.100 -0.533 0.000 1.139 40 T CB 0.049 68.518 68.868 -0.665 0.000 0.890 40 T HN 0.213 nan 8.240 nan 0.000 0.471 41 L N 2.561 123.852 121.223 0.114 0.000 2.536 41 L HA 0.552 4.892 4.340 -0.000 0.000 0.282 41 L C -0.529 176.517 176.870 0.293 0.000 1.174 41 L CA 0.015 55.032 54.840 0.295 0.000 0.989 41 L CB -0.107 42.073 42.059 0.203 0.000 1.311 41 L HN 0.396 nan 8.230 nan 0.000 0.455 42 M N 5.585 125.369 119.600 0.308 0.000 2.221 42 M HA 0.536 5.016 4.480 -0.000 0.000 0.259 42 M C -2.062 174.334 176.300 0.161 0.000 1.001 42 M CA -0.346 55.114 55.300 0.267 0.000 1.009 42 M CB 1.661 34.364 32.600 0.172 0.000 1.939 42 M HN -0.009 nan 8.290 nan 0.000 0.477 43 V N 6.100 126.069 119.914 0.092 0.000 2.569 43 V HA 0.668 4.788 4.120 -0.000 0.000 0.301 43 V C -0.091 175.925 176.094 -0.131 0.000 1.044 43 V CA -0.010 62.133 62.300 -0.262 0.000 0.874 43 V CB 1.475 32.655 31.823 -1.073 0.000 1.002 43 V HN 0.958 nan 8.190 nan 0.000 0.424 44 E N 3.778 123.890 120.200 -0.147 0.000 2.314 44 E HA 0.310 4.659 4.350 -0.000 0.000 0.216 44 E C 0.738 177.315 176.600 -0.038 0.000 1.048 44 E CA 0.650 57.026 56.400 -0.040 0.000 1.575 44 E CB 0.652 30.396 29.700 0.073 0.000 3.354 44 E HN 0.606 nan 8.360 nan 0.000 1.075 45 A N 1.103 123.917 122.820 -0.010 0.000 1.748 45 A HA 0.419 4.739 4.320 -0.000 0.000 0.171 45 A C -2.175 175.502 177.584 0.155 0.000 1.736 45 A CA 0.242 52.355 52.037 0.127 0.000 1.179 45 A CB -0.440 18.638 19.000 0.130 0.000 0.961 45 A HN 0.192 nan 8.150 nan 0.000 0.653 46 P HA 0.285 nan 4.420 nan 0.000 0.276 46 P C -1.228 176.027 177.300 -0.074 0.000 1.261 46 P CA 0.406 63.495 63.100 -0.019 0.000 0.800 46 P CB 0.698 32.284 31.700 -0.190 0.000 1.066 47 D N -1.869 118.534 120.400 0.005 0.000 2.462 47 D HA 0.118 4.758 4.640 -0.000 0.000 0.221 47 D C -0.586 175.883 176.300 0.280 0.000 1.173 47 D CA -0.277 53.769 54.000 0.077 0.000 0.831 47 D CB -0.490 40.396 40.800 0.142 0.000 1.001 47 D HN 0.245 nan 8.370 nan 0.000 0.499 48 Y N -0.416 119.873 120.300 -0.018 0.000 2.482 48 Y HA 0.507 5.057 4.550 -0.000 0.000 0.334 48 Y C 1.044 176.857 175.900 -0.145 0.000 1.091 48 Y CA -1.055 56.927 58.100 -0.195 0.000 1.027 48 Y CB 1.938 40.096 38.460 -0.503 0.000 1.306 48 Y HN -0.146 nan 8.280 nan 0.000 0.446 49 G N 2.140 110.524 108.800 -0.693 0.000 2.443 49 G HA2 -0.154 3.805 3.960 -0.000 0.000 0.219 49 G HA3 -0.154 3.805 3.960 -0.000 0.000 0.219 49 G C 0.636 175.300 174.900 -0.392 0.000 1.131 49 G CA 0.569 45.427 45.100 -0.403 0.000 0.775 49 G HN 0.834 nan 8.290 nan 0.000 0.547 50 H N -0.284 118.036 119.070 -1.250 0.000 2.610 50 H HA 0.276 4.832 4.556 -0.000 0.000 0.302 50 H C 0.644 175.849 175.328 -0.205 0.000 1.063 50 H CA -0.715 54.823 56.048 -0.850 0.000 1.159 50 H CB 0.319 29.411 29.762 -1.116 0.000 1.427 50 H HN 0.260 nan 8.280 nan 0.000 0.553 51 V N -1.514 118.402 119.914 0.004 0.000 3.134 51 V HA 0.410 4.530 4.120 -0.000 0.000 0.313 51 V C 0.522 176.661 176.094 0.075 0.000 1.069 51 V CA -0.653 61.700 62.300 0.088 0.000 1.048 51 V CB 1.996 33.849 31.823 0.049 0.000 1.119 51 V HN 0.030 nan 8.190 nan 0.000 0.461 52 T N 0.878 115.436 114.554 0.007 0.000 2.930 52 T HA 0.782 5.132 4.350 -0.000 0.000 0.290 52 T C -0.303 174.374 174.700 -0.038 0.000 1.052 52 T CA 0.296 62.384 62.100 -0.021 0.000 1.017 52 T CB 1.577 70.380 68.868 -0.109 0.000 1.137 52 T HN 1.443 nan 8.240 nan 0.000 0.511 53 T N -0.973 113.595 114.554 0.023 0.000 2.901 53 T HA 0.444 4.794 4.350 -0.000 0.000 0.293 53 T C 1.352 176.096 174.700 0.073 0.000 1.084 53 T CA -0.079 62.048 62.100 0.044 0.000 1.008 53 T CB 1.275 70.255 68.868 0.187 0.000 1.170 53 T HN 0.549 nan 8.240 nan 0.000 0.509 54 S N 0.000 115.754 115.700 0.089 0.000 2.447 54 S HA -0.202 4.268 4.470 -0.000 0.000 0.233 54 S C 1.868 176.511 174.600 0.072 0.000 1.006 54 S CA 1.046 59.283 58.200 0.062 0.000 0.957 54 S CB -0.698 62.539 63.200 0.061 0.000 0.773 54 S HN 0.826 nan 8.310 nan 0.000 0.507 55 Q N 1.740 121.608 119.800 0.113 0.000 2.050 55 Q HA -0.093 4.247 4.340 -0.000 0.000 0.202 55 Q C 2.295 178.493 176.000 0.331 0.000 0.980 55 Q CA 1.517 57.401 55.803 0.134 0.000 0.840 55 Q CB -0.642 28.154 28.738 0.097 0.000 0.898 55 Q HN 0.658 nan 8.270 nan 0.000 0.424 56 A N 0.929 123.939 122.820 0.318 0.000 1.902 56 A HA -0.191 4.129 4.320 -0.000 0.000 0.217 56 A C 2.103 179.886 177.584 0.332 0.000 1.181 56 A CA 1.713 53.977 52.037 0.378 0.000 0.623 56 A CB -0.517 18.570 19.000 0.145 0.000 0.818 56 A HN 0.457 nan 8.150 nan 0.000 0.443 57 M N 0.797 120.502 119.600 0.174 0.000 2.159 57 M HA -0.125 4.355 4.480 -0.000 0.000 0.263 57 M C 2.444 178.847 176.300 0.172 0.000 1.063 57 M CA 2.002 57.401 55.300 0.166 0.000 1.110 57 M CB -1.595 31.022 32.600 0.029 0.000 1.374 57 M HN 0.679 nan 8.290 nan 0.000 0.411 58 S N -0.716 115.056 115.700 0.119 0.000 2.423 58 S HA -0.135 4.335 4.470 -0.000 0.000 0.231 58 S C 1.917 176.620 174.600 0.171 0.000 1.014 58 S CA 0.775 58.992 58.200 0.028 0.000 0.965 58 S CB -0.791 62.352 63.200 -0.095 0.000 0.785 58 S HN 0.418 nan 8.310 nan 0.000 0.495 59 Y N 0.121 120.648 120.300 0.378 0.000 2.337 59 Y HA 0.081 4.631 4.550 -0.000 0.000 0.293 59 Y C 2.447 178.748 175.900 0.669 0.000 1.123 59 Y CA 0.852 59.288 58.100 0.559 0.000 1.201 59 Y CB -0.525 38.259 38.460 0.539 0.000 1.011 59 Y HN 0.368 nan 8.280 nan 0.000 0.545 60 Y N 0.083 120.798 120.300 0.692 0.000 2.242 60 Y HA -0.251 4.299 4.550 -0.000 0.000 0.291 60 Y C 2.002 178.202 175.900 0.500 0.000 1.137 60 Y CA 1.208 59.690 58.100 0.636 0.000 1.181 60 Y CB -0.606 38.090 38.460 0.393 0.000 0.989 60 Y HN 0.121 nan 8.280 nan 0.000 0.527 61 M N -2.003 117.779 119.600 0.303 0.000 2.132 61 M HA -0.237 4.243 4.480 -0.000 0.000 0.263 61 M C 2.011 178.698 176.300 0.646 0.000 1.065 61 M CA 1.775 57.228 55.300 0.254 0.000 1.122 61 M CB -0.751 31.903 32.600 0.090 0.000 1.365 61 M HN 0.366 nan 8.290 nan 0.000 0.411 62 W N 1.069 122.600 121.300 0.386 0.000 2.355 62 W HA -0.182 4.478 4.660 -0.000 0.000 0.309 62 W C 2.123 178.924 176.519 0.470 0.000 1.206 62 W CA 1.297 58.875 57.345 0.388 0.000 1.284 62 W CB -0.916 28.698 29.460 0.256 0.000 1.145 62 W HN 0.151 nan 8.180 nan 0.000 0.502 63 L N 1.267 122.913 121.223 0.705 0.000 2.017 63 L HA -0.198 4.142 4.340 -0.000 0.000 0.208 63 L C 2.351 179.663 176.870 0.737 0.000 1.073 63 L CA 2.206 57.442 54.840 0.659 0.000 0.745 63 L CB -0.992 41.437 42.059 0.616 0.000 0.894 63 L HN -0.176 nan 8.230 nan 0.000 0.432 64 E N -0.109 120.516 120.200 0.709 0.000 2.150 64 E HA -0.164 4.186 4.350 -0.000 0.000 0.193 64 E C 2.186 179.144 176.600 0.595 0.000 0.985 64 E CA 1.167 57.972 56.400 0.676 0.000 0.814 64 E CB -0.406 29.626 29.700 0.553 0.000 0.752 64 E HN 0.649 nan 8.360 nan 0.000 0.466 65 A N 1.184 124.395 122.820 0.651 0.000 1.877 65 A HA -0.189 4.131 4.320 -0.000 0.000 0.216 65 A C 2.221 180.062 177.584 0.428 0.000 1.186 65 A CA 1.890 54.215 52.037 0.479 0.000 0.620 65 A CB -0.442 18.848 19.000 0.483 0.000 0.822 65 A HN 0.216 nan 8.150 nan 0.000 0.443 66 M N -0.929 118.879 119.600 0.346 0.000 2.159 66 M HA -0.135 4.345 4.480 -0.000 0.000 0.263 66 M C 1.895 177.893 176.300 -0.504 0.000 1.063 66 M CA 2.380 57.510 55.300 -0.283 0.000 1.110 66 M CB -0.640 31.737 32.600 -0.371 0.000 1.374 66 M HN 0.657 nan 8.290 nan 0.000 0.411 67 H N -0.778 118.232 119.070 -0.099 0.000 2.389 67 H HA 0.076 4.632 4.556 -0.000 0.000 0.299 67 H C 1.876 177.001 175.328 -0.338 0.000 1.081 67 H CA 2.130 58.106 56.048 -0.119 0.000 1.345 67 H CB -0.686 28.870 29.762 -0.343 0.000 1.393 67 H HN 0.434 nan 8.280 nan 0.000 0.520 68 G N 0.101 108.554 108.800 -0.579 0.000 2.422 68 G HA2 -0.327 3.633 3.960 -0.000 0.000 0.218 68 G HA3 -0.327 3.633 3.960 -0.000 0.000 0.218 68 G C 1.864 176.115 174.900 -1.081 0.000 1.146 68 G CA 0.771 45.061 45.100 -1.351 0.000 0.769 68 G HN 0.416 nan 8.290 nan 0.000 0.547 69 R N 0.003 120.085 120.500 -0.696 0.000 2.096 69 R HA -0.006 4.333 4.340 -0.000 0.000 0.235 69 R C 1.874 177.761 176.300 -0.689 0.000 1.127 69 R CA 1.434 57.107 56.100 -0.711 0.000 0.968 69 R CB -0.671 28.740 30.300 -1.480 0.000 0.861 69 R HN 0.358 nan 8.270 nan 0.000 0.440 70 F N -0.540 119.117 119.950 -0.488 0.000 2.619 70 F HA 0.215 4.741 4.527 -0.000 0.000 0.293 70 F C 2.285 177.900 175.800 -0.308 0.000 1.119 70 F CA 0.876 58.661 58.000 -0.358 0.000 1.445 70 F CB -0.092 38.725 39.000 -0.304 0.000 1.119 70 F HN 0.219 nan 8.300 nan 0.000 0.573 71 S N -1.327 114.195 115.700 -0.297 0.000 2.502 71 S HA 0.385 4.855 4.470 -0.000 0.000 0.215 71 S C 1.852 176.302 174.600 -0.250 0.000 1.009 71 S CA 0.496 58.511 58.200 -0.309 0.000 0.908 71 S CB 0.183 63.022 63.200 -0.601 0.000 0.801 71 S HN 0.476 nan 8.310 nan 0.000 0.505 72 G N 1.249 109.871 108.800 -0.297 0.000 2.184 72 G HA2 -0.242 3.718 3.960 -0.000 0.000 0.264 72 G HA3 -0.242 3.718 3.960 -0.000 0.000 0.264 72 G C -0.268 174.578 174.900 -0.090 0.000 0.975 72 G CA 0.338 45.372 45.100 -0.110 0.000 0.642 72 G HN 0.689 nan 8.290 nan 0.000 0.536 73 D N -0.545 119.678 120.400 -0.296 0.000 2.392 73 D HA 0.601 5.241 4.640 -0.000 0.000 0.228 73 D C 0.479 176.662 176.300 -0.195 0.000 1.074 73 D CA -0.954 52.979 54.000 -0.112 0.000 0.838 73 D CB 0.183 40.957 40.800 -0.043 0.000 1.067 73 D HN 0.008 nan 8.370 nan 0.000 0.511 74 F N 1.156 121.182 119.950 0.127 0.000 2.653 74 F HA 0.052 4.578 4.527 -0.000 0.000 0.304 74 F C 2.454 178.423 175.800 0.280 0.000 1.092 74 F CA 0.008 58.139 58.000 0.219 0.000 1.279 74 F CB 0.263 39.371 39.000 0.180 0.000 1.044 74 F HN 0.376 nan 8.300 nan 0.000 0.564 75 T N -2.780 111.980 114.554 0.344 0.000 2.833 75 T HA -0.121 4.229 4.350 -0.000 0.000 0.269 75 T C 2.364 177.232 174.700 0.280 0.000 1.054 75 T CA 1.417 63.682 62.100 0.276 0.000 1.135 75 T CB -0.781 68.208 68.868 0.200 0.000 0.869 75 T HN 0.313 nan 8.240 nan 0.000 0.466 76 G N 0.081 109.076 108.800 0.325 0.000 2.408 76 G HA2 -0.049 3.911 3.960 -0.000 0.000 0.217 76 G HA3 -0.049 3.911 3.960 -0.000 0.000 0.217 76 G C 1.212 176.293 174.900 0.301 0.000 1.150 76 G CA 0.523 45.815 45.100 0.320 0.000 0.776 76 G HN 0.514 nan 8.290 nan 0.000 0.542 77 F N 1.881 121.996 119.950 0.275 0.000 2.146 77 F HA 0.007 4.534 4.527 -0.000 0.000 0.298 77 F C 2.126 178.097 175.800 0.285 0.000 1.096 77 F CA 1.569 59.742 58.000 0.289 0.000 1.275 77 F CB -0.007 39.255 39.000 0.436 0.000 1.008 77 F HN 0.051 nan 8.300 nan 0.000 0.480 78 D N 0.430 120.989 120.400 0.266 0.000 2.144 78 D HA -0.200 4.440 4.640 -0.000 0.000 0.199 78 D C 2.132 178.485 176.300 0.089 0.000 0.984 78 D CA 1.260 55.352 54.000 0.153 0.000 0.834 78 D CB -0.316 40.608 40.800 0.206 0.000 0.955 78 D HN 0.332 nan 8.370 nan 0.000 0.465 79 K N 0.755 121.211 120.400 0.093 0.000 2.148 79 K HA -0.106 4.214 4.320 -0.000 0.000 0.204 79 K C 2.083 178.696 176.600 0.022 0.000 1.050 79 K CA 1.355 57.693 56.287 0.085 0.000 0.942 79 K CB 0.051 32.623 32.500 0.121 0.000 0.724 79 K HN 0.068 nan 8.250 nan 0.000 0.446 80 S N -0.652 114.941 115.700 -0.179 0.000 2.382 80 S HA -0.169 4.301 4.470 -0.000 0.000 0.228 80 S C 1.849 176.282 174.600 -0.279 0.000 1.027 80 S CA 0.835 58.763 58.200 -0.453 0.000 0.991 80 S CB -0.698 61.896 63.200 -1.009 0.000 0.823 80 S HN 0.542 nan 8.310 nan 0.000 0.469 81 W N 1.397 122.535 121.300 -0.269 0.000 2.476 81 W HA 0.170 4.830 4.660 -0.000 0.000 0.281 81 W C 3.198 179.683 176.519 -0.058 0.000 1.230 81 W CA 0.814 58.058 57.345 -0.168 0.000 1.287 81 W CB -0.435 28.894 29.460 -0.218 0.000 1.108 81 W HN 0.373 nan 8.180 nan 0.000 0.567 82 S N -0.224 115.584 115.700 0.180 0.000 2.368 82 S HA -0.172 4.298 4.470 -0.000 0.000 0.225 82 S C 1.791 176.442 174.600 0.086 0.000 1.030 82 S CA 1.673 59.947 58.200 0.124 0.000 0.999 82 S CB -0.590 62.666 63.200 0.094 0.000 0.844 82 S HN -0.011 nan 8.310 nan 0.000 0.459 83 V N 1.349 121.334 119.914 0.118 0.000 2.358 83 V HA -0.129 3.991 4.120 -0.000 0.000 0.246 83 V C 2.618 178.808 176.094 0.160 0.000 1.047 83 V CA 2.224 64.641 62.300 0.195 0.000 1.035 83 V CB -1.366 30.634 31.823 0.294 0.000 0.658 83 V HN 0.528 nan 8.190 nan 0.000 0.452 84 T N -0.475 114.120 114.554 0.068 0.000 2.684 84 T HA -0.263 4.087 4.350 -0.000 0.000 0.267 84 T C 1.897 176.609 174.700 0.021 0.000 1.036 84 T CA 1.963 64.061 62.100 -0.004 0.000 1.148 84 T CB -0.216 68.520 68.868 -0.221 0.000 0.863 84 T HN 0.620 nan 8.240 nan 0.000 0.436 85 E N 0.508 120.751 120.200 0.071 0.000 2.106 85 E HA -0.186 4.164 4.350 -0.000 0.000 0.192 85 E C 2.311 178.895 176.600 -0.026 0.000 0.984 85 E CA 0.947 57.387 56.400 0.067 0.000 0.806 85 E CB -0.043 29.767 29.700 0.182 0.000 0.750 85 E HN 0.541 nan 8.360 nan 0.000 0.458 86 Q N -1.045 118.682 119.800 -0.121 0.000 2.083 86 Q HA -0.152 4.187 4.340 -0.000 0.000 0.198 86 Q C 1.095 176.833 176.000 -0.438 0.000 0.969 86 Q CA 1.469 57.057 55.803 -0.359 0.000 0.838 86 Q CB 0.106 28.476 28.738 -0.614 0.000 0.900 86 Q HN 0.438 nan 8.270 nan 0.000 0.436 87 Y N -1.886 118.405 120.300 -0.015 0.000 2.535 87 Y HA 0.137 4.687 4.550 -0.000 0.000 0.264 87 Y C 1.247 177.093 175.900 -0.090 0.000 1.087 87 Y CA -0.268 57.785 58.100 -0.078 0.000 1.285 87 Y CB 0.837 39.234 38.460 -0.105 0.000 1.200 87 Y HN 0.039 nan 8.280 nan 0.000 0.514 88 L N -0.461 120.845 121.223 0.139 0.000 2.672 88 L HA 0.256 4.596 4.340 -0.000 0.000 0.236 88 L C -0.099 176.902 176.870 0.218 0.000 1.092 88 L CA 0.439 55.387 54.840 0.180 0.000 0.887 88 L CB 0.583 42.699 42.059 0.096 0.000 1.168 88 L HN 0.030 nan 8.230 nan 0.000 0.502 89 I N 1.327 121.946 120.570 0.081 0.000 2.307 89 I HA 0.246 4.416 4.170 -0.000 0.000 0.289 89 I C -2.053 174.039 176.117 -0.042 0.000 1.021 89 I CA -1.965 59.305 61.300 -0.050 0.000 1.224 89 I CB 1.096 38.937 38.000 -0.265 0.000 1.376 89 I HN -0.172 nan 8.210 nan 0.000 0.470 90 P HA -0.052 nan 4.420 nan 0.000 0.258 90 P C 0.260 177.459 177.300 -0.168 0.000 1.172 90 P CA 0.213 63.083 63.100 -0.383 0.000 0.762 90 P CB 0.226 31.378 31.700 -0.914 0.000 0.764 91 T N 0.192 114.683 114.554 -0.104 0.000 2.729 91 T HA 0.074 4.424 4.350 -0.000 0.000 0.298 91 T C 1.232 175.880 174.700 -0.086 0.000 1.013 91 T CA -0.222 61.836 62.100 -0.070 0.000 0.957 91 T CB 0.392 69.225 68.868 -0.057 0.000 1.130 91 T HN 0.312 nan 8.240 nan 0.000 0.526 92 E N -0.041 120.123 120.200 -0.060 0.000 2.268 92 E HA -0.041 4.308 4.350 -0.000 0.000 0.195 92 E C 1.891 178.446 176.600 -0.075 0.000 0.995 92 E CA 1.006 57.374 56.400 -0.055 0.000 0.836 92 E CB -0.323 29.360 29.700 -0.029 0.000 0.763 92 E HN 0.682 nan 8.360 nan 0.000 0.491 93 K N 0.460 120.801 120.400 -0.099 0.000 2.296 93 K HA -0.026 4.294 4.320 -0.000 0.000 0.200 93 K C 1.002 177.466 176.600 -0.226 0.000 1.048 93 K CA 1.072 57.273 56.287 -0.142 0.000 0.966 93 K CB 0.173 32.574 32.500 -0.165 0.000 0.754 93 K HN 0.149 nan 8.250 nan 0.000 0.466 94 D N 1.014 121.295 120.400 -0.199 0.000 2.271 94 D HA -0.069 4.570 4.640 -0.000 0.000 0.206 94 D C 0.489 176.651 176.300 -0.231 0.000 0.967 94 D CA 0.882 54.774 54.000 -0.180 0.000 0.867 94 D CB 0.364 41.031 40.800 -0.222 0.000 0.960 94 D HN 0.376 nan 8.370 nan 0.000 0.509 95 Q N 0.809 120.413 119.800 -0.326 0.000 3.230 95 Q HA 0.317 4.656 4.340 -0.000 0.000 0.303 95 Q C -2.810 173.032 176.000 -0.264 0.000 0.884 95 Q CA -1.765 53.719 55.803 -0.532 0.000 0.859 95 Q CB 1.117 29.882 28.738 0.044 0.000 1.432 95 Q HN -0.170 nan 8.270 nan 0.000 0.403 96 P HA -0.137 nan 4.420 nan 0.000 0.257 96 P C -0.050 177.275 177.300 0.041 0.000 1.162 96 P CA 0.631 63.708 63.100 -0.039 0.000 0.762 96 P CB 0.685 32.403 31.700 0.030 0.000 0.753 97 N N 2.848 121.573 118.700 0.041 0.000 2.364 97 N HA -0.144 4.596 4.740 -0.000 0.000 0.183 97 N C 1.466 177.024 175.510 0.080 0.000 1.022 97 N CA 1.729 54.818 53.050 0.064 0.000 0.883 97 N CB -0.288 38.227 38.487 0.047 0.000 0.965 97 N HN 0.434 nan 8.380 nan 0.000 0.438 98 T N -3.748 110.850 114.554 0.072 0.000 2.788 98 T HA -0.047 4.303 4.350 -0.000 0.000 0.268 98 T C 1.998 176.751 174.700 0.089 0.000 1.044 98 T CA 1.484 63.629 62.100 0.074 0.000 1.139 98 T CB -0.435 68.472 68.868 0.065 0.000 0.867 98 T HN -0.008 nan 8.240 nan 0.000 0.454 99 S N 0.619 116.383 115.700 0.106 0.000 2.404 99 S HA 0.184 4.653 4.470 -0.000 0.000 0.223 99 S C 2.082 176.771 174.600 0.149 0.000 1.040 99 S CA 0.545 58.805 58.200 0.100 0.000 0.957 99 S CB -0.217 63.045 63.200 0.103 0.000 0.826 99 S HN 0.278 nan 8.310 nan 0.000 0.491 100 M N 2.003 121.715 119.600 0.186 0.000 2.159 100 M HA -0.014 4.466 4.480 -0.000 0.000 0.263 100 M C 2.254 178.656 176.300 0.170 0.000 1.063 100 M CA 1.224 56.629 55.300 0.175 0.000 1.110 100 M CB -1.850 30.837 32.600 0.146 0.000 1.374 100 M HN 0.428 nan 8.290 nan 0.000 0.411 101 S N -0.531 115.256 115.700 0.144 0.000 2.555 101 S HA -0.011 4.459 4.470 -0.000 0.000 0.230 101 S C 1.669 176.363 174.600 0.157 0.000 0.978 101 S CA 0.442 58.726 58.200 0.139 0.000 0.934 101 S CB -0.217 63.044 63.200 0.102 0.000 0.766 101 S HN 0.321 nan 8.310 nan 0.000 0.533 102 R N 0.347 120.953 120.500 0.176 0.000 2.334 102 R HA 0.256 4.596 4.340 -0.000 0.000 0.220 102 R C -0.315 176.114 176.300 0.216 0.000 0.917 102 R CA -0.304 55.901 56.100 0.175 0.000 1.073 102 R CB -0.822 29.584 30.300 0.176 0.000 1.056 102 R HN 0.616 nan 8.270 nan 0.000 0.506 103 Y N 1.891 122.258 120.300 0.111 0.000 2.620 103 Y HA -0.057 4.493 4.550 -0.000 0.000 0.330 103 Y C -0.100 175.849 175.900 0.081 0.000 1.186 103 Y CA -0.500 57.666 58.100 0.111 0.000 1.467 103 Y CB 0.365 38.877 38.460 0.087 0.000 1.262 103 Y HN -0.095 nan 8.280 nan 0.000 0.550 104 D N 5.161 125.233 120.400 -0.547 0.000 2.427 104 D HA 0.335 4.975 4.640 -0.000 0.000 0.226 104 D C 0.458 176.284 176.300 -0.790 0.000 1.076 104 D CA 0.111 53.834 54.000 -0.461 0.000 0.849 104 D CB 1.195 41.865 40.800 -0.217 0.000 1.052 104 D HN 0.740 nan 8.370 nan 0.000 0.515 105 A N 4.258 126.714 122.820 -0.606 0.000 2.125 105 A HA -0.152 4.168 4.320 -0.000 0.000 0.219 105 A C 1.588 178.971 177.584 -0.335 0.000 1.156 105 A CA 0.807 52.577 52.037 -0.445 0.000 0.671 105 A CB -0.158 18.752 19.000 -0.150 0.000 0.794 105 A HN 0.552 nan 8.150 nan 0.000 0.459 106 N N -0.908 117.636 118.700 -0.259 0.000 2.412 106 N HA 0.045 4.785 4.740 -0.000 0.000 0.184 106 N C 0.279 175.694 175.510 -0.158 0.000 1.101 106 N CA 0.652 53.593 53.050 -0.182 0.000 0.881 106 N CB 0.250 38.664 38.487 -0.122 0.000 0.969 106 N HN 0.522 nan 8.380 nan 0.000 0.459 107 K N 0.150 120.438 120.400 -0.187 0.000 3.088 107 K HA 0.258 4.577 4.320 -0.000 0.000 0.193 107 K C -2.258 174.289 176.600 -0.088 0.000 1.176 107 K CA -1.036 55.193 56.287 -0.096 0.000 0.907 107 K CB 1.278 33.740 32.500 -0.064 0.000 1.139 107 K HN -0.243 nan 8.250 nan 0.000 0.597 108 P HA -0.153 nan 4.420 nan 0.000 0.216 108 P C -0.306 177.237 177.300 0.405 0.000 1.150 108 P CA 0.963 64.139 63.100 0.126 0.000 0.843 108 P CB 0.346 32.140 31.700 0.157 0.000 0.787 109 A N -3.340 119.703 122.820 0.371 0.000 2.536 109 A HA 0.601 4.921 4.320 -0.000 0.000 0.293 109 A C -1.123 176.596 177.584 0.226 0.000 1.119 109 A CA -0.440 51.831 52.037 0.389 0.000 0.654 109 A CB 0.463 19.796 19.000 0.555 0.000 1.291 109 A HN -0.185 nan 8.150 nan 0.000 0.439 110 T N 0.830 115.444 114.554 0.099 0.000 2.824 110 T HA 0.509 4.859 4.350 -0.000 0.000 0.280 110 T C -0.621 173.971 174.700 -0.180 0.000 0.995 110 T CA 0.047 62.128 62.100 -0.031 0.000 1.009 110 T CB 0.722 69.540 68.868 -0.083 0.000 0.955 110 T HN 0.565 nan 8.240 nan 0.000 0.452 111 Y N 2.523 122.535 120.300 -0.481 0.000 2.497 111 Y HA 0.440 4.990 4.550 -0.000 0.000 0.334 111 Y C -0.150 175.518 175.900 -0.387 0.000 1.199 111 Y CA -0.354 57.244 58.100 -0.837 0.000 1.425 111 Y CB 0.249 38.344 38.460 -0.608 0.000 1.291 111 Y HN 0.762 nan 8.280 nan 0.000 0.562 112 A N 8.066 130.168 122.820 -1.197 0.000 2.488 112 A HA 0.564 4.884 4.320 -0.000 0.000 0.298 112 A C -3.007 173.942 177.584 -1.059 0.000 1.044 112 A CA -1.708 49.852 52.037 -0.795 0.000 0.693 112 A CB 1.337 20.141 19.000 -0.327 0.000 1.272 112 A HN 0.565 nan 8.150 nan 0.000 0.402 113 P HA 0.336 nan 4.420 nan 0.000 0.276 113 P C -0.673 176.164 177.300 -0.772 0.000 1.244 113 P CA 0.025 62.712 63.100 -0.688 0.000 0.801 113 P CB 1.008 32.367 31.700 -0.569 0.000 1.006 114 E N 0.454 120.293 120.200 -0.601 0.000 2.214 114 E HA 0.488 4.838 4.350 -0.000 0.000 0.274 114 E C -0.803 175.429 176.600 -0.613 0.000 0.977 114 E CA -0.410 55.741 56.400 -0.416 0.000 0.827 114 E CB 0.770 30.389 29.700 -0.134 0.000 1.130 114 E HN 0.325 nan 8.360 nan 0.000 0.394 115 F N 0.644 120.574 119.950 -0.034 0.000 2.556 115 F HA 0.209 4.736 4.527 -0.000 0.000 0.327 115 F C 0.971 176.791 175.800 0.033 0.000 1.059 115 F CA -0.768 57.197 58.000 -0.059 0.000 0.953 115 F CB 1.526 40.400 39.000 -0.210 0.000 1.227 115 F HN 0.308 nan 8.300 nan 0.000 0.478 116 Q N 0.071 119.991 119.800 0.200 0.000 2.403 116 Q HA 0.105 4.445 4.340 -0.000 0.000 0.203 116 Q C -0.903 175.145 176.000 0.080 0.000 0.932 116 Q CA 0.359 56.208 55.803 0.077 0.000 0.945 116 Q CB 0.059 28.806 28.738 0.015 0.000 1.045 116 Q HN 0.547 nan 8.270 nan 0.000 0.511 117 D N -2.168 118.305 120.400 0.123 0.000 2.934 117 D HA 0.238 4.878 4.640 -0.000 0.000 0.230 117 D C -2.203 174.166 176.300 0.114 0.000 1.204 117 D CA -2.060 51.979 54.000 0.064 0.000 0.873 117 D CB 1.782 42.566 40.800 -0.026 0.000 1.645 117 D HN -0.305 nan 8.370 nan 0.000 0.502 118 P HA -0.123 nan 4.420 nan 0.000 0.219 118 P C 0.964 178.186 177.300 -0.131 0.000 1.146 118 P CA 0.936 64.104 63.100 0.114 0.000 0.808 118 P CB 0.106 31.869 31.700 0.105 0.000 0.779 119 S N -1.373 113.976 115.700 -0.585 0.000 2.555 119 S HA -0.011 4.458 4.470 -0.000 0.000 0.230 119 S C 1.554 175.726 174.600 -0.713 0.000 0.978 119 S CA 0.602 57.912 58.200 -1.484 0.000 0.934 119 S CB -0.685 61.781 63.200 -1.223 0.000 0.766 119 S HN 0.122 nan 8.310 nan 0.000 0.533 120 K N 0.063 120.253 120.400 -0.350 0.000 2.404 120 K HA 0.196 4.516 4.320 -0.000 0.000 0.194 120 K C -0.635 175.762 176.600 -0.339 0.000 1.023 120 K CA 0.029 56.037 56.287 -0.465 0.000 1.094 120 K CB 0.066 32.075 32.500 -0.817 0.000 0.841 120 K HN 0.473 nan 8.250 nan 0.000 0.523 121 Y N 2.046 122.334 120.300 -0.019 0.000 2.335 121 Y HA 0.152 4.702 4.550 -0.000 0.000 0.323 121 Y C -1.858 174.127 175.900 0.142 0.000 1.224 121 Y CA -2.564 55.627 58.100 0.152 0.000 1.241 121 Y CB 0.228 38.829 38.460 0.235 0.000 1.235 121 Y HN 0.001 nan 8.280 nan 0.000 0.492 122 P HA -0.029 nan 4.420 nan 0.000 0.268 122 P C -0.527 176.860 177.300 0.145 0.000 1.205 122 P CA -0.103 63.144 63.100 0.245 0.000 0.771 122 P CB 1.168 32.950 31.700 0.137 0.000 0.858 123 S N 3.797 119.590 115.700 0.154 0.000 2.523 123 S HA 0.342 4.811 4.470 -0.000 0.000 0.275 123 S C -2.206 172.424 174.600 0.050 0.000 1.281 123 S CA -1.642 56.600 58.200 0.070 0.000 1.050 123 S CB -0.208 62.938 63.200 -0.090 0.000 0.937 123 S HN 0.298 nan 8.310 nan 0.000 0.492 124 P HA 0.246 nan 4.420 nan 0.000 0.287 124 P C -0.689 176.593 177.300 -0.030 0.000 1.281 124 P CA -0.462 62.649 63.100 0.018 0.000 0.781 124 P CB 0.545 32.272 31.700 0.044 0.000 0.903 125 L N 3.257 124.450 121.223 -0.049 0.000 2.456 125 L HA 0.213 4.553 4.340 -0.000 0.000 0.272 125 L C 0.932 177.784 176.870 -0.029 0.000 1.189 125 L CA 0.609 55.404 54.840 -0.076 0.000 0.846 125 L CB 0.076 42.078 42.059 -0.096 0.000 1.111 125 L HN 0.378 nan 8.230 nan 0.000 0.475 126 D N 0.764 121.167 120.400 0.005 0.000 2.421 126 D HA 0.102 4.742 4.640 -0.000 0.000 0.254 126 D C 0.925 177.234 176.300 0.014 0.000 1.238 126 D CA -0.401 53.621 54.000 0.036 0.000 0.919 126 D CB 1.441 42.307 40.800 0.110 0.000 1.152 126 D HN 0.599 nan 8.370 nan 0.000 0.552 127 T N -0.235 114.307 114.554 -0.021 0.000 3.025 127 T HA -0.150 4.200 4.350 -0.000 0.000 0.270 127 T C 1.634 176.313 174.700 -0.035 0.000 1.126 127 T CA 1.292 63.371 62.100 -0.034 0.000 1.105 127 T CB -0.143 68.698 68.868 -0.045 0.000 0.884 127 T HN 0.248 nan 8.240 nan 0.000 0.522 128 S N 0.047 115.727 115.700 -0.033 0.000 2.496 128 S HA 0.074 4.544 4.470 -0.000 0.000 0.224 128 S C 0.908 175.463 174.600 -0.076 0.000 0.996 128 S CA -0.362 57.810 58.200 -0.046 0.000 0.927 128 S CB -0.303 62.875 63.200 -0.037 0.000 0.774 128 S HN 0.377 nan 8.310 nan 0.000 0.524 129 Q N 2.826 122.564 119.800 -0.103 0.000 2.314 129 Q HA 0.442 4.782 4.340 -0.000 0.000 0.258 129 Q C -2.591 173.304 176.000 -0.176 0.000 0.954 129 Q CA -2.228 53.446 55.803 -0.215 0.000 0.890 129 Q CB 0.127 28.585 28.738 -0.467 0.000 1.210 129 Q HN 0.263 nan 8.270 nan 0.000 0.410 130 P HA 0.087 nan 4.420 nan 0.000 0.267 130 P C -0.838 176.417 177.300 -0.075 0.000 1.200 130 P CA -0.044 62.987 63.100 -0.116 0.000 0.772 130 P CB 0.595 32.220 31.700 -0.126 0.000 0.855 131 V N 2.109 122.024 119.914 0.002 0.000 2.733 131 V HA 0.588 4.708 4.120 -0.000 0.000 0.306 131 V C 0.699 176.852 176.094 0.098 0.000 1.084 131 V CA -0.543 61.827 62.300 0.117 0.000 0.905 131 V CB 2.019 33.941 31.823 0.164 0.000 1.010 131 V HN 0.774 nan 8.190 nan 0.000 0.424 132 G N 3.153 112.057 108.800 0.174 0.000 2.563 132 G HA2 0.568 4.528 3.960 -0.000 0.000 0.283 132 G HA3 0.568 4.528 3.960 -0.000 0.000 0.283 132 G C -0.218 174.668 174.900 -0.024 0.000 1.309 132 G CA -0.702 44.466 45.100 0.112 0.000 1.022 132 G HN 0.878 nan 8.290 nan 0.000 0.501 133 R N -0.715 119.721 120.500 -0.108 0.000 2.540 133 R HA 0.464 4.804 4.340 -0.000 0.000 0.287 133 R C -1.199 174.782 176.300 -0.531 0.000 0.980 133 R CA -0.797 55.129 56.100 -0.290 0.000 0.966 133 R CB 1.532 31.723 30.300 -0.182 0.000 1.106 133 R HN 0.324 nan 8.270 nan 0.000 0.480 134 D N 3.327 123.288 120.400 -0.732 0.000 2.339 134 D HA 0.146 4.786 4.640 -0.000 0.000 0.241 134 D C -1.559 174.469 176.300 -0.454 0.000 1.183 134 D CA -2.541 50.954 54.000 -0.842 0.000 0.859 134 D CB 1.523 41.959 40.800 -0.607 0.000 1.067 134 D HN 0.442 nan 8.370 nan 0.000 0.484 135 P HA 0.055 nan 4.420 nan 0.000 0.245 135 P C 1.343 178.450 177.300 -0.322 0.000 1.203 135 P CA 0.281 63.165 63.100 -0.361 0.000 0.792 135 P CB 0.094 31.516 31.700 -0.463 0.000 0.997 136 I N -4.190 116.131 120.570 -0.415 0.000 3.645 136 I HA 0.177 4.346 4.170 -0.000 0.000 0.300 136 I C 1.911 177.899 176.117 -0.215 0.000 1.260 136 I CA 0.321 61.431 61.300 -0.317 0.000 1.365 136 I CB -0.836 36.904 38.000 -0.434 0.000 1.077 136 I HN -0.260 nan 8.210 nan 0.000 0.439 137 N N 2.454 121.089 118.700 -0.108 0.000 2.094 137 N HA -0.252 4.487 4.740 -0.000 0.000 0.191 137 N C 2.066 177.592 175.510 0.027 0.000 1.023 137 N CA 2.412 55.494 53.050 0.053 0.000 0.857 137 N CB -0.073 38.562 38.487 0.246 0.000 1.013 137 N HN 0.615 nan 8.380 nan 0.000 0.426 138 S N -0.649 115.051 115.700 -0.001 0.000 2.423 138 S HA -0.144 4.326 4.470 -0.000 0.000 0.231 138 S C 1.747 176.330 174.600 -0.028 0.000 1.014 138 S CA 0.791 58.989 58.200 -0.002 0.000 0.965 138 S CB -0.417 62.777 63.200 -0.010 0.000 0.785 138 S HN 0.439 nan 8.310 nan 0.000 0.495 139 Q N 0.821 120.588 119.800 -0.055 0.000 2.123 139 Q HA 0.138 4.478 4.340 -0.000 0.000 0.199 139 Q C 2.223 178.157 176.000 -0.110 0.000 0.966 139 Q CA 1.280 57.038 55.803 -0.077 0.000 0.845 139 Q CB -0.417 28.278 28.738 -0.072 0.000 0.907 139 Q HN 0.533 nan 8.270 nan 0.000 0.439 140 L N 0.363 121.529 121.223 -0.095 0.000 2.095 140 L HA -0.120 4.220 4.340 -0.000 0.000 0.204 140 L C 2.769 179.688 176.870 0.082 0.000 1.080 140 L CA 1.537 56.348 54.840 -0.049 0.000 0.759 140 L CB -0.777 41.186 42.059 -0.160 0.000 0.914 140 L HN 0.363 nan 8.230 nan 0.000 0.439 141 T N -4.124 110.473 114.554 0.072 0.000 2.821 141 T HA -0.187 4.163 4.350 -0.000 0.000 0.267 141 T C 2.070 176.786 174.700 0.027 0.000 1.046 141 T CA 1.410 63.564 62.100 0.091 0.000 1.139 141 T CB -0.345 68.574 68.868 0.085 0.000 0.871 141 T HN 0.225 nan 8.240 nan 0.000 0.454 142 S N 1.290 116.973 115.700 -0.028 0.000 2.383 142 S HA 0.136 4.606 4.470 -0.000 0.000 0.227 142 S C 2.398 176.916 174.600 -0.138 0.000 1.026 142 S CA 1.060 59.221 58.200 -0.065 0.000 0.981 142 S CB -0.813 62.347 63.200 -0.066 0.000 0.818 142 S HN 0.733 nan 8.310 nan 0.000 0.472 143 A N -0.426 122.239 122.820 -0.259 0.000 1.930 143 A HA 0.177 4.497 4.320 -0.000 0.000 0.215 143 A C 1.641 178.874 177.584 -0.585 0.000 1.176 143 A CA 0.988 52.715 52.037 -0.515 0.000 0.632 143 A CB -0.632 17.862 19.000 -0.844 0.000 0.819 143 A HN 0.730 nan 8.150 nan 0.000 0.445 144 Y N -1.313 118.984 120.300 -0.006 0.000 2.458 144 Y HA 0.371 4.921 4.550 -0.000 0.000 0.254 144 Y C 1.715 177.624 175.900 0.015 0.000 1.120 144 Y CA 0.156 58.265 58.100 0.015 0.000 1.282 144 Y CB 0.306 38.817 38.460 0.085 0.000 1.109 144 Y HN 0.394 nan 8.280 nan 0.000 0.526 145 G N 1.526 110.389 108.800 0.106 0.000 2.249 145 G HA2 -0.251 3.709 3.960 -0.000 0.000 0.273 145 G HA3 -0.251 3.709 3.960 -0.000 0.000 0.273 145 G C 0.071 175.024 174.900 0.090 0.000 1.036 145 G CA 0.910 46.053 45.100 0.073 0.000 0.824 145 G HN 0.434 nan 8.290 nan 0.000 0.504 146 T N -2.458 112.171 114.554 0.125 0.000 2.840 146 T HA 0.603 4.953 4.350 -0.000 0.000 0.317 146 T C 0.913 175.684 174.700 0.118 0.000 1.401 146 T CA 0.661 62.822 62.100 0.101 0.000 1.028 146 T CB 1.308 70.224 68.868 0.080 0.000 1.317 146 T HN 0.293 nan 8.240 nan 0.000 0.495 147 S N 1.731 117.483 115.700 0.086 0.000 2.535 147 S HA 0.309 4.778 4.470 -0.000 0.000 0.214 147 S C 0.916 175.525 174.600 0.015 0.000 0.980 147 S CA -0.186 58.060 58.200 0.077 0.000 0.907 147 S CB -0.185 63.069 63.200 0.090 0.000 0.790 147 S HN 0.606 nan 8.310 nan 0.000 0.510 148 M N 1.920 121.518 119.600 -0.003 0.000 2.245 148 M HA 0.199 4.679 4.480 -0.000 0.000 0.330 148 M C -0.420 175.717 176.300 -0.273 0.000 1.098 148 M CA 0.530 55.778 55.300 -0.086 0.000 1.172 148 M CB 0.209 32.778 32.600 -0.052 0.000 1.467 148 M HN 0.075 nan 8.290 nan 0.000 0.454 149 L N 1.949 122.854 121.223 -0.529 0.000 2.325 149 L HA 0.319 4.659 4.340 -0.000 0.000 0.279 149 L C -0.887 175.475 176.870 -0.847 0.000 1.054 149 L CA -0.659 53.630 54.840 -0.918 0.000 0.804 149 L CB 0.656 41.952 42.059 -1.271 0.000 1.200 149 L HN 0.572 nan 8.230 nan 0.000 0.436 150 Y N 2.136 121.588 120.300 -1.414 0.000 2.841 150 Y HA 0.608 5.158 4.550 -0.000 0.000 0.329 150 Y C 0.207 175.949 175.900 -0.263 0.000 1.062 150 Y CA -0.410 57.266 58.100 -0.707 0.000 1.281 150 Y CB 0.865 38.920 38.460 -0.676 0.000 1.147 150 Y HN 0.571 nan 8.280 nan 0.000 0.521 151 G N 4.187 112.828 108.800 -0.265 0.000 2.698 151 G HA2 0.383 4.343 3.960 -0.000 0.000 0.293 151 G HA3 0.383 4.343 3.960 -0.000 0.000 0.293 151 G C -1.488 173.429 174.900 0.028 0.000 1.437 151 G CA -1.157 43.946 45.100 0.004 0.000 0.852 151 G HN 0.335 nan 8.290 nan 0.000 0.499 152 M N 1.435 121.068 119.600 0.055 0.000 2.185 152 M HA 0.216 4.695 4.480 -0.000 0.000 0.357 152 M C 0.246 176.654 176.300 0.179 0.000 1.260 152 M CA -0.590 54.760 55.300 0.084 0.000 1.124 152 M CB 1.084 33.705 32.600 0.035 0.000 1.600 152 M HN 0.746 nan 8.290 nan 0.000 0.467 153 H N 3.632 122.790 119.070 0.146 0.000 2.707 153 H HA -0.009 4.547 4.556 -0.000 0.000 0.359 153 H C 0.589 176.049 175.328 0.220 0.000 1.113 153 H CA 0.033 56.185 56.048 0.174 0.000 1.422 153 H CB 0.665 30.515 29.762 0.147 0.000 1.443 153 H HN 0.737 nan 8.280 nan 0.000 0.591 154 W N 5.667 126.582 121.300 -0.642 0.000 2.467 154 W HA 0.096 4.756 4.660 -0.000 0.000 0.275 154 W C -0.652 175.752 176.519 -0.191 0.000 1.239 154 W CA 0.075 57.221 57.345 -0.332 0.000 1.266 154 W CB -0.039 29.265 29.460 -0.259 0.000 1.112 154 W HN 0.404 nan 8.180 nan 0.000 0.576 155 I N 1.023 120.992 120.570 -1.001 0.000 2.802 155 I HA 0.503 4.672 4.170 -0.000 0.000 0.298 155 I C -1.838 174.138 176.117 -0.237 0.000 1.176 155 I CA -1.217 59.600 61.300 -0.804 0.000 1.025 155 I CB 2.239 39.261 38.000 -1.630 0.000 1.243 155 I HN -0.174 nan 8.210 nan 0.000 0.424 156 L N 6.126 127.252 121.223 -0.162 0.000 2.470 156 L HA 0.481 4.821 4.340 -0.000 0.000 0.268 156 L C -1.243 175.605 176.870 -0.037 0.000 0.964 156 L CA -0.241 54.545 54.840 -0.091 0.000 0.839 156 L CB 1.700 43.669 42.059 -0.150 0.000 1.276 156 L HN 0.518 nan 8.230 nan 0.000 0.403 157 D N 3.769 124.185 120.400 0.027 0.000 2.483 157 D HA 0.132 4.772 4.640 -0.000 0.000 0.220 157 D C 1.087 177.432 176.300 0.075 0.000 1.173 157 D CA 0.028 54.109 54.000 0.135 0.000 0.964 157 D CB 0.834 41.776 40.800 0.237 0.000 1.046 157 D HN 0.390 nan 8.370 nan 0.000 0.517 158 V N 2.999 122.954 119.914 0.068 0.000 2.324 158 V HA -0.201 3.919 4.120 -0.000 0.000 0.250 158 V C 1.279 177.400 176.094 0.045 0.000 1.060 158 V CA 1.704 64.012 62.300 0.015 0.000 1.042 158 V CB -0.174 31.683 31.823 0.055 0.000 0.650 158 V HN 0.535 nan 8.190 nan 0.000 0.450 159 D N -0.730 119.753 120.400 0.138 0.000 2.424 159 D HA 0.134 4.773 4.640 -0.000 0.000 0.220 159 D C 0.519 176.880 176.300 0.101 0.000 1.150 159 D CA -0.029 54.043 54.000 0.121 0.000 0.831 159 D CB -0.167 40.736 40.800 0.173 0.000 0.981 159 D HN 0.442 nan 8.370 nan 0.000 0.500 160 N N 0.127 118.883 118.700 0.093 0.000 2.738 160 N HA -0.236 4.504 4.740 -0.000 0.000 0.249 160 N C 0.433 175.949 175.510 0.009 0.000 1.047 160 N CA 0.203 53.283 53.050 0.050 0.000 0.707 160 N CB -1.470 37.021 38.487 0.007 0.000 0.937 160 N HN 0.402 nan 8.380 nan 0.000 0.545 161 W N -0.028 121.154 121.300 -0.196 0.000 2.388 161 W HA -0.007 4.652 4.660 -0.000 0.000 0.294 161 W C 1.522 177.693 176.519 -0.580 0.000 1.212 161 W CA 1.518 58.597 57.345 -0.443 0.000 1.271 161 W CB -0.548 28.471 29.460 -0.735 0.000 1.126 161 W HN 0.478 nan 8.180 nan 0.000 0.535 162 Y N -0.255 119.828 120.300 -0.362 0.000 2.457 162 Y HA 0.111 4.661 4.550 -0.000 0.000 0.292 162 Y C 2.338 177.732 175.900 -0.844 0.000 1.125 162 Y CA 1.352 59.057 58.100 -0.659 0.000 1.254 162 Y CB -0.396 37.778 38.460 -0.476 0.000 1.012 162 Y HN 0.089 nan 8.280 nan 0.000 0.555 163 G N -1.223 107.296 108.800 -0.469 0.000 2.157 163 G HA2 -0.302 3.658 3.960 -0.000 0.000 0.248 163 G HA3 -0.302 3.658 3.960 -0.000 0.000 0.248 163 G C 0.602 175.147 174.900 -0.593 0.000 0.979 163 G CA 0.305 45.114 45.100 -0.485 0.000 0.650 163 G HN 0.355 nan 8.290 nan 0.000 0.529 164 F N 1.231 120.968 119.950 -0.354 0.000 2.456 164 F HA 0.376 4.903 4.527 -0.000 0.000 0.298 164 F C 2.246 177.978 175.800 -0.113 0.000 1.104 164 F CA 1.532 59.258 58.000 -0.457 0.000 1.435 164 F CB -0.453 38.389 39.000 -0.263 0.000 1.078 164 F HN 0.922 nan 8.300 nan 0.000 0.546 165 G N 0.261 109.118 108.800 0.096 0.000 2.645 165 G HA2 -0.015 3.945 3.960 -0.000 0.000 0.246 165 G HA3 -0.015 3.945 3.960 -0.000 0.000 0.246 165 G C -0.297 174.674 174.900 0.119 0.000 1.322 165 G CA -0.552 44.610 45.100 0.103 0.000 0.898 165 G HN 0.730 nan 8.290 nan 0.000 0.573 166 A N -0.384 122.481 122.820 0.074 0.000 2.288 166 A HA 0.781 5.100 4.320 -0.000 0.000 0.320 166 A C 1.059 178.610 177.584 -0.055 0.000 1.217 166 A CA 0.714 52.764 52.037 0.022 0.000 0.840 166 A CB 0.365 19.359 19.000 -0.010 0.000 1.179 166 A HN 1.690 nan 8.150 nan 0.000 0.504 167 R N 1.337 121.733 120.500 -0.173 0.000 3.322 167 R HA -0.226 4.114 4.340 -0.000 0.000 0.253 167 R C 0.839 177.098 176.300 -0.069 0.000 0.987 167 R CA 0.796 56.539 56.100 -0.594 0.000 0.666 167 R CB -2.229 27.384 30.300 -1.145 0.000 1.072 167 R HN 2.319 nan 8.270 nan 0.000 0.447 168 A N -0.368 122.616 122.820 0.274 0.000 2.952 168 A HA -0.274 4.046 4.320 -0.000 0.000 0.252 168 A C 1.237 179.038 177.584 0.362 0.000 1.323 168 A CA 1.747 54.060 52.037 0.460 0.000 0.957 168 A CB -1.364 17.910 19.000 0.458 0.000 1.130 168 A HN 0.790 nan 8.150 nan 0.000 0.799 169 D N -1.426 119.118 120.400 0.241 0.000 2.347 169 D HA 0.327 4.967 4.640 -0.000 0.000 0.213 169 D C 1.697 178.139 176.300 0.237 0.000 0.985 169 D CA 1.342 55.451 54.000 0.181 0.000 0.879 169 D CB -0.808 40.044 40.800 0.087 0.000 0.919 169 D HN 1.836 nan 8.370 nan 0.000 0.526 170 G N -0.157 108.838 108.800 0.324 0.000 2.220 170 G HA2 -0.382 3.578 3.960 -0.000 0.000 0.269 170 G HA3 -0.382 3.578 3.960 -0.000 0.000 0.269 170 G C 1.197 176.154 174.900 0.095 0.000 0.977 170 G CA 1.599 46.856 45.100 0.262 0.000 0.634 170 G HN 0.746 nan 8.290 nan 0.000 0.539 171 T N -3.560 111.042 114.554 0.080 0.000 2.964 171 T HA 0.534 4.884 4.350 -0.000 0.000 0.250 171 T C 1.184 175.900 174.700 0.027 0.000 0.982 171 T CA 1.107 63.230 62.100 0.038 0.000 0.959 171 T CB 0.481 69.372 68.868 0.038 0.000 1.141 171 T HN 0.415 nan 8.240 nan 0.000 0.494 172 S N 2.200 117.921 115.700 0.035 0.000 2.614 172 S HA 0.516 4.986 4.470 -0.000 0.000 0.265 172 S C -0.208 174.403 174.600 0.018 0.000 1.303 172 S CA -0.689 57.526 58.200 0.024 0.000 1.000 172 S CB 0.606 63.818 63.200 0.021 0.000 0.935 172 S HN 0.755 nan 8.310 nan 0.000 0.551 173 K N 0.552 120.957 120.400 0.008 0.000 2.502 173 K HA 0.609 4.929 4.320 -0.000 0.000 0.257 173 K C -3.321 173.258 176.600 -0.035 0.000 0.938 173 K CA -1.953 54.325 56.287 -0.015 0.000 0.819 173 K CB 1.514 34.005 32.500 -0.016 0.000 1.333 173 K HN 0.271 nan 8.250 nan 0.000 0.434 174 P HA 0.083 nan 4.420 nan 0.000 0.277 174 P C -0.852 176.395 177.300 -0.088 0.000 1.271 174 P CA -0.552 62.477 63.100 -0.119 0.000 0.795 174 P CB 1.287 32.847 31.700 -0.233 0.000 1.101 175 S N -0.123 115.541 115.700 -0.059 0.000 2.498 175 S HA 0.402 4.872 4.470 -0.000 0.000 0.317 175 S C -1.082 173.519 174.600 0.002 0.000 1.090 175 S CA -0.555 57.653 58.200 0.013 0.000 1.089 175 S CB -0.233 63.030 63.200 0.105 0.000 0.997 175 S HN 0.194 nan 8.310 nan 0.000 0.470 176 Y N 5.363 125.690 120.300 0.044 0.000 2.480 176 Y HA 0.389 4.939 4.550 -0.000 0.000 0.341 176 Y C 0.633 176.498 175.900 -0.059 0.000 1.031 176 Y CA -0.087 58.013 58.100 0.001 0.000 1.295 176 Y CB 0.174 38.643 38.460 0.015 0.000 1.162 176 Y HN 0.616 nan 8.280 nan 0.000 0.523 177 I N 0.322 120.951 120.570 0.099 0.000 3.145 177 I HA 0.750 4.919 4.170 -0.000 0.000 0.313 177 I C -1.054 175.063 176.117 -0.001 0.000 1.122 177 I CA -1.160 60.110 61.300 -0.050 0.000 0.987 177 I CB 2.685 40.643 38.000 -0.069 0.000 1.236 177 I HN 0.384 nan 8.210 nan 0.000 0.453 178 N N -0.255 118.387 118.700 -0.097 0.000 2.525 178 N HA 0.646 5.386 4.740 -0.000 0.000 0.270 178 N C -0.349 175.101 175.510 -0.100 0.000 1.321 178 N CA 0.166 53.233 53.050 0.029 0.000 0.797 178 N CB 2.407 40.958 38.487 0.106 0.000 1.529 178 N HN 0.936 nan 8.380 nan 0.000 0.491 179 T N -2.334 112.219 114.554 -0.000 0.000 3.400 179 T HA 0.368 4.718 4.350 -0.000 0.000 0.228 179 T C 0.305 174.870 174.700 -0.224 0.000 0.992 179 T CA -0.033 61.949 62.100 -0.197 0.000 1.222 179 T CB -0.636 68.038 68.868 -0.322 0.000 1.236 179 T HN 0.200 nan 8.240 nan 0.000 0.357 180 F N 3.214 123.178 119.950 0.023 0.000 2.602 180 F HA 0.384 4.911 4.527 -0.000 0.000 0.385 180 F C 1.695 177.366 175.800 -0.215 0.000 1.063 180 F CA 0.111 58.080 58.000 -0.052 0.000 1.233 180 F CB 0.448 39.469 39.000 0.035 0.000 1.067 180 F HN 0.265 nan 8.300 nan 0.000 0.564 181 Q N 1.959 121.659 119.800 -0.167 0.000 1.985 181 Q HA 0.125 4.465 4.340 -0.000 0.000 0.221 181 Q C 0.362 176.101 176.000 -0.435 0.000 0.728 181 Q CA 0.104 55.650 55.803 -0.429 0.000 0.882 181 Q CB 0.702 28.728 28.738 -1.187 0.000 1.203 181 Q HN 0.659 nan 8.270 nan 0.000 0.441 182 R N 1.003 121.258 120.500 -0.408 0.000 2.997 182 R HA 0.479 4.819 4.340 -0.000 0.000 0.358 182 R C 0.318 176.366 176.300 -0.420 0.000 1.191 182 R CA 0.356 55.928 56.100 -0.880 0.000 1.113 182 R CB 0.960 30.834 30.300 -0.711 0.000 1.433 182 R HN 0.218 nan 8.270 nan 0.000 0.584 183 G N 1.806 110.488 108.800 -0.197 0.000 2.782 183 G HA2 -0.360 3.599 3.960 -0.000 0.000 0.228 183 G HA3 -0.360 3.599 3.960 -0.000 0.000 0.228 183 G C 0.732 175.493 174.900 -0.232 0.000 1.372 183 G CA 0.076 45.112 45.100 -0.107 0.000 0.862 183 G HN 0.577 nan 8.290 nan 0.000 0.547 184 E N -1.140 118.861 120.200 -0.331 0.000 2.209 184 E HA -0.159 4.191 4.350 -0.000 0.000 0.196 184 E C 1.765 178.308 176.600 -0.095 0.000 0.993 184 E CA 1.656 57.806 56.400 -0.418 0.000 0.819 184 E CB -0.030 29.438 29.700 -0.387 0.000 0.745 184 E HN 0.395 nan 8.360 nan 0.000 0.477 185 Q N 0.648 120.452 119.800 0.006 0.000 2.360 185 Q HA 0.087 4.426 4.340 -0.000 0.000 0.202 185 Q C -0.148 175.956 176.000 0.173 0.000 0.915 185 Q CA 0.245 56.103 55.803 0.092 0.000 0.943 185 Q CB 0.606 29.385 28.738 0.069 0.000 1.064 185 Q HN 0.436 nan 8.270 nan 0.000 0.511 186 E N 1.882 122.213 120.200 0.219 0.000 1.963 186 E HA 0.130 4.479 4.350 -0.000 0.000 0.274 186 E C -0.329 176.538 176.600 0.446 0.000 1.061 186 E CA -0.220 56.355 56.400 0.292 0.000 0.847 186 E CB 0.475 30.321 29.700 0.243 0.000 1.083 186 E HN 0.110 nan 8.360 nan 0.000 0.402 187 S N 2.453 118.374 115.700 0.369 0.000 2.641 187 S HA 0.066 4.536 4.470 -0.000 0.000 0.261 187 S C 1.250 176.062 174.600 0.353 0.000 1.257 187 S CA -0.254 58.174 58.200 0.381 0.000 0.983 187 S CB 1.177 64.597 63.200 0.368 0.000 0.990 187 S HN 0.456 nan 8.310 nan 0.000 0.572 188 T N -0.046 114.631 114.554 0.205 0.000 2.897 188 T HA -0.091 4.258 4.350 -0.000 0.000 0.271 188 T C 0.870 175.469 174.700 -0.167 0.000 1.084 188 T CA 1.506 63.511 62.100 -0.159 0.000 1.123 188 T CB -0.499 68.162 68.868 -0.346 0.000 0.865 188 T HN 0.741 nan 8.240 nan 0.000 0.496 189 W N 1.617 122.964 121.300 0.079 0.000 2.905 189 W HA 0.211 4.871 4.660 -0.000 0.000 0.251 189 W C 1.744 178.427 176.519 0.274 0.000 1.305 189 W CA -0.139 57.274 57.345 0.113 0.000 1.465 189 W CB -0.010 29.375 29.460 -0.124 0.000 1.122 189 W HN 0.297 nan 8.180 nan 0.000 0.659 190 E N -0.413 120.005 120.200 0.364 0.000 2.548 190 E HA 0.033 4.383 4.350 -0.000 0.000 0.206 190 E C 0.867 177.584 176.600 0.196 0.000 1.005 190 E CA -0.004 56.568 56.400 0.287 0.000 0.951 190 E CB 0.309 30.170 29.700 0.268 0.000 1.035 190 E HN -0.008 nan 8.360 nan 0.000 0.470 191 T N -1.545 113.074 114.554 0.108 0.000 2.847 191 T HA 0.526 4.876 4.350 -0.000 0.000 0.279 191 T C 0.248 174.972 174.700 0.039 0.000 0.984 191 T CA -0.620 61.488 62.100 0.012 0.000 0.988 191 T CB 1.258 70.003 68.868 -0.204 0.000 1.040 191 T HN -0.045 nan 8.240 nan 0.000 0.528 192 I N 2.080 122.691 120.570 0.070 0.000 2.466 192 I HA 0.312 4.482 4.170 -0.000 0.000 0.279 192 I C -2.552 173.556 176.117 -0.015 0.000 1.033 192 I CA -2.635 58.721 61.300 0.094 0.000 1.123 192 I CB 1.867 39.995 38.000 0.214 0.000 1.237 192 I HN 0.422 nan 8.210 nan 0.000 0.460 193 P HA -0.030 nan 4.420 nan 0.000 0.262 193 P C -0.974 176.020 177.300 -0.510 0.000 1.182 193 P CA 0.194 63.055 63.100 -0.398 0.000 0.761 193 P CB 0.400 31.640 31.700 -0.766 0.000 0.795 194 Q N 4.787 124.207 119.800 -0.633 0.000 2.421 194 Q HA 0.524 4.864 4.340 -0.000 0.000 0.280 194 Q C -3.178 172.230 176.000 -0.987 0.000 1.085 194 Q CA -2.584 52.569 55.803 -1.083 0.000 0.807 194 Q CB 2.142 30.489 28.738 -0.652 0.000 1.405 194 Q HN 0.159 nan 8.270 nan 0.000 0.419 195 P HA 0.200 nan 4.420 nan 0.000 0.278 195 P C 0.314 177.429 177.300 -0.308 0.000 1.238 195 P CA -0.236 62.422 63.100 -0.736 0.000 0.794 195 P CB 1.197 32.501 31.700 -0.661 0.000 0.955 196 C N 0.926 120.108 119.300 -0.196 0.000 2.435 196 C HA -0.022 4.438 4.460 -0.000 0.000 0.279 196 C C 1.230 176.138 174.990 -0.136 0.000 1.321 196 C CA -0.005 58.846 59.018 -0.278 0.000 1.752 196 C CB -1.002 26.451 27.740 -0.477 0.000 1.959 196 C HN 0.591 nan 8.230 nan 0.000 0.500 197 W N 2.841 124.060 121.300 -0.136 0.000 2.288 197 W HA 0.338 4.997 4.660 -0.000 0.000 0.325 197 W C -1.076 175.474 176.519 0.053 0.000 1.019 197 W CA -0.020 57.319 57.345 -0.010 0.000 1.403 197 W CB 0.160 29.647 29.460 0.045 0.000 1.226 197 W HN 0.177 nan 8.180 nan 0.000 0.391 198 D N 4.156 124.547 120.400 -0.016 0.000 2.454 198 D HA 0.113 4.753 4.640 -0.000 0.000 0.225 198 D C 0.223 176.540 176.300 0.029 0.000 1.081 198 D CA 0.112 54.186 54.000 0.124 0.000 0.864 198 D CB 0.886 41.812 40.800 0.211 0.000 1.040 198 D HN 0.480 nan 8.370 nan 0.000 0.517 199 E N 1.845 122.105 120.200 0.100 0.000 2.465 199 E HA 0.011 4.361 4.350 -0.000 0.000 0.195 199 E C -0.204 176.380 176.600 -0.027 0.000 1.028 199 E CA -0.293 56.069 56.400 -0.063 0.000 0.899 199 E CB 0.214 29.964 29.700 0.083 0.000 1.032 199 E HN 0.455 nan 8.360 nan 0.000 0.468 200 H N -1.338 117.812 119.070 0.134 0.000 3.109 200 H HA -0.154 4.402 4.556 -0.000 0.000 0.245 200 H C 0.885 176.219 175.328 0.010 0.000 1.187 200 H CA 0.844 56.951 56.048 0.098 0.000 1.136 200 H CB -1.739 28.073 29.762 0.083 0.000 1.243 200 H HN 0.195 nan 8.280 nan 0.000 0.328 201 K N -0.499 119.948 120.400 0.078 0.000 2.296 201 K HA 0.131 4.450 4.320 -0.000 0.000 0.200 201 K C 0.174 176.501 176.600 -0.456 0.000 1.048 201 K CA 0.862 56.993 56.287 -0.261 0.000 0.966 201 K CB 0.387 32.606 32.500 -0.469 0.000 0.754 201 K HN 0.050 nan 8.250 nan 0.000 0.466 202 F N -0.719 119.388 119.950 0.262 0.000 2.611 202 F HA 0.460 4.987 4.527 -0.000 0.000 0.324 202 F C 1.114 176.993 175.800 0.132 0.000 1.061 202 F CA -0.326 57.855 58.000 0.302 0.000 0.954 202 F CB 1.603 40.972 39.000 0.616 0.000 1.301 202 F HN 0.155 nan 8.300 nan 0.000 0.482 203 G N 0.496 109.377 108.800 0.135 0.000 2.554 203 G HA2 0.140 4.100 3.960 -0.000 0.000 0.253 203 G HA3 0.140 4.100 3.960 -0.000 0.000 0.253 203 G C 0.153 174.813 174.900 -0.401 0.000 1.172 203 G CA -0.302 44.455 45.100 -0.572 0.000 0.950 203 G HN 1.321 nan 8.290 nan 0.000 0.557 204 G N -1.711 106.776 108.800 -0.522 0.000 2.702 204 G HA2 0.564 4.524 3.960 -0.000 0.000 0.254 204 G HA3 0.564 4.524 3.960 -0.000 0.000 0.254 204 G C 0.881 175.464 174.900 -0.529 0.000 1.380 204 G CA 1.127 45.772 45.100 -0.759 0.000 1.042 204 G HN 1.155 nan 8.290 nan 0.000 0.557 205 Q N -1.574 117.834 119.800 -0.654 0.000 2.112 205 Q HA -0.166 4.174 4.340 -0.000 0.000 0.206 205 Q C 0.441 175.948 176.000 -0.822 0.000 0.987 205 Q CA 1.843 57.212 55.803 -0.722 0.000 0.858 205 Q CB -0.220 27.973 28.738 -0.908 0.000 0.905 205 Q HN 0.494 nan 8.270 nan 0.000 0.420 206 Y N -0.176 119.919 120.300 -0.342 0.000 2.781 206 Y HA 0.422 4.972 4.550 -0.000 0.000 0.326 206 Y C 0.962 176.557 175.900 -0.509 0.000 1.019 206 Y CA -0.131 57.569 58.100 -0.667 0.000 1.372 206 Y CB 0.496 38.688 38.460 -0.447 0.000 1.260 206 Y HN 0.365 nan 8.280 nan 0.000 0.546 207 G N 0.673 109.393 108.800 -0.134 0.000 2.556 207 G HA2 -0.363 3.597 3.960 -0.000 0.000 0.283 207 G HA3 -0.363 3.597 3.960 -0.000 0.000 0.283 207 G C 0.398 175.313 174.900 0.025 0.000 1.177 207 G CA 0.682 45.842 45.100 0.101 0.000 0.978 207 G HN 0.262 nan 8.290 nan 0.000 0.554 208 F N 1.203 121.301 119.950 0.247 0.000 2.682 208 F HA 0.428 4.955 4.527 -0.000 0.000 0.308 208 F C 2.435 178.277 175.800 0.069 0.000 1.093 208 F CA 0.265 58.383 58.000 0.197 0.000 1.244 208 F CB 0.041 39.155 39.000 0.190 0.000 1.052 208 F HN 0.237 nan 8.300 nan 0.000 0.573 209 L N 0.547 121.947 121.223 0.295 0.000 2.013 209 L HA -0.253 4.087 4.340 -0.000 0.000 0.212 209 L C 2.033 178.975 176.870 0.121 0.000 1.073 209 L CA 1.772 56.754 54.840 0.235 0.000 0.753 209 L CB -0.663 41.525 42.059 0.214 0.000 0.890 209 L HN 0.184 nan 8.230 nan 0.000 0.432 210 D N -0.253 120.217 120.400 0.117 0.000 2.352 210 D HA -0.096 4.543 4.640 -0.000 0.000 0.232 210 D C 1.916 178.163 176.300 -0.088 0.000 1.055 210 D CA 0.519 54.574 54.000 0.091 0.000 0.891 210 D CB -0.222 40.701 40.800 0.205 0.000 0.897 210 D HN 0.364 nan 8.370 nan 0.000 0.529 211 L N -1.199 119.751 121.223 -0.455 0.000 2.270 211 L HA 0.043 4.383 4.340 -0.000 0.000 0.210 211 L C 1.339 177.859 176.870 -0.583 0.000 1.104 211 L CA 0.657 54.971 54.840 -0.877 0.000 0.804 211 L CB -0.105 41.008 42.059 -1.576 0.000 0.937 211 L HN -0.043 nan 8.230 nan 0.000 0.450 212 F N -2.061 117.941 119.950 0.086 0.000 2.592 212 F HA 0.192 4.719 4.527 -0.000 0.000 0.280 212 F C 0.879 176.807 175.800 0.213 0.000 1.083 212 F CA -0.207 57.893 58.000 0.167 0.000 1.365 212 F CB -0.162 38.889 39.000 0.085 0.000 1.100 212 F HN -0.277 nan 8.300 nan 0.000 0.633 213 T N 0.850 115.566 114.554 0.271 0.000 2.876 213 T HA 0.431 4.781 4.350 -0.000 0.000 0.289 213 T C -1.005 173.746 174.700 0.085 0.000 1.014 213 T CA -0.834 61.360 62.100 0.156 0.000 0.986 213 T CB 2.720 71.645 68.868 0.096 0.000 1.021 213 T HN -0.075 nan 8.240 nan 0.000 0.458 214 K N 2.288 122.718 120.400 0.050 0.000 2.358 214 K HA 0.494 4.814 4.320 -0.000 0.000 0.260 214 K C -1.390 175.201 176.600 -0.015 0.000 0.956 214 K CA -0.609 55.692 56.287 0.023 0.000 0.834 214 K CB 1.117 33.639 32.500 0.036 0.000 1.102 214 K HN 0.491 nan 8.250 nan 0.000 0.431 215 D N 1.466 121.842 120.400 -0.040 0.000 2.340 215 D HA 0.202 4.841 4.640 -0.000 0.000 0.243 215 D C 0.770 177.031 176.300 -0.065 0.000 0.988 215 D CA -0.460 53.499 54.000 -0.069 0.000 0.959 215 D CB 2.046 42.784 40.800 -0.103 0.000 1.226 215 D HN 0.639 nan 8.370 nan 0.000 0.509 216 T N -1.046 113.467 114.554 -0.069 0.000 2.788 216 T HA 0.110 4.460 4.350 -0.000 0.000 0.268 216 T C 1.230 175.890 174.700 -0.067 0.000 1.044 216 T CA 0.762 62.828 62.100 -0.058 0.000 1.139 216 T CB -0.253 68.582 68.868 -0.055 0.000 0.867 216 T HN 0.379 nan 8.240 nan 0.000 0.454 217 G N 0.275 109.021 108.800 -0.090 0.000 2.606 217 G HA2 0.466 4.425 3.960 -0.000 0.000 0.262 217 G HA3 0.466 4.425 3.960 -0.000 0.000 0.262 217 G C -0.595 174.218 174.900 -0.145 0.000 1.394 217 G CA -0.517 44.523 45.100 -0.099 0.000 1.044 217 G HN 0.217 nan 8.290 nan 0.000 0.553 218 T N 1.157 115.609 114.554 -0.169 0.000 2.869 218 T HA 0.472 4.822 4.350 -0.000 0.000 0.295 218 T C -2.167 172.350 174.700 -0.304 0.000 0.987 218 T CA -0.937 60.969 62.100 -0.323 0.000 1.109 218 T CB 0.540 69.259 68.868 -0.248 0.000 0.932 218 T HN 0.164 nan 8.240 nan 0.000 0.518 219 P HA 0.306 nan 4.420 nan 0.000 0.264 219 P C -1.085 176.264 177.300 0.082 0.000 1.193 219 P CA -0.250 62.745 63.100 -0.175 0.000 0.763 219 P CB 0.357 31.928 31.700 -0.215 0.000 0.810 220 A N 3.607 126.535 122.820 0.180 0.000 2.286 220 A HA 0.313 4.632 4.320 -0.000 0.000 0.286 220 A C 0.063 177.816 177.584 0.282 0.000 1.097 220 A CA -0.645 51.553 52.037 0.268 0.000 0.821 220 A CB 0.341 19.563 19.000 0.369 0.000 1.076 220 A HN 0.464 nan 8.150 nan 0.000 0.490 221 K N 1.121 121.537 120.400 0.027 0.000 2.412 221 K HA 0.294 4.614 4.320 -0.000 0.000 0.281 221 K C -0.075 176.452 176.600 -0.122 0.000 1.027 221 K CA 0.279 56.443 56.287 -0.206 0.000 0.989 221 K CB 0.313 32.597 32.500 -0.359 0.000 0.935 221 K HN 0.830 nan 8.250 nan 0.000 0.475 222 Q N 1.885 121.582 119.800 -0.171 0.000 2.575 222 Q HA 0.451 4.791 4.340 -0.000 0.000 0.290 222 Q C -1.200 174.595 176.000 -0.342 0.000 0.963 222 Q CA -1.076 54.550 55.803 -0.295 0.000 0.783 222 Q CB 0.981 29.679 28.738 -0.066 0.000 1.467 222 Q HN 0.490 nan 8.270 nan 0.000 0.402 223 F N -0.769 118.896 119.950 -0.475 0.000 2.556 223 F HA 0.886 5.413 4.527 -0.000 0.000 0.327 223 F C -0.953 174.556 175.800 -0.485 0.000 1.059 223 F CA -0.814 56.891 58.000 -0.491 0.000 0.953 223 F CB 1.849 40.598 39.000 -0.419 0.000 1.227 223 F HN 0.773 nan 8.300 nan 0.000 0.478 224 K N 1.092 121.106 120.400 -0.644 0.000 2.589 224 K HA 0.501 4.821 4.320 -0.000 0.000 0.265 224 K C -2.608 173.314 176.600 -1.129 0.000 0.935 224 K CA -0.879 54.982 56.287 -0.710 0.000 0.850 224 K CB 1.472 33.886 32.500 -0.142 0.000 1.372 224 K HN 0.809 nan 8.250 nan 0.000 0.420 225 Y N 0.076 119.960 120.300 -0.692 0.000 2.576 225 Y HA 0.570 5.120 4.550 -0.000 0.000 0.346 225 Y C -0.495 175.197 175.900 -0.347 0.000 1.018 225 Y CA -0.786 56.925 58.100 -0.649 0.000 1.050 225 Y CB 3.046 40.739 38.460 -1.280 0.000 1.280 225 Y HN 0.639 nan 8.280 nan 0.000 0.474 226 T N 1.719 116.442 114.554 0.282 0.000 2.921 226 T HA 0.234 4.583 4.350 -0.000 0.000 0.297 226 T C -0.942 173.843 174.700 0.142 0.000 1.013 226 T CA -1.041 61.162 62.100 0.173 0.000 0.990 226 T CB 1.211 70.160 68.868 0.135 0.000 1.023 226 T HN 0.573 nan 8.240 nan 0.000 0.447 227 N N 1.535 120.249 118.700 0.023 0.000 2.515 227 N HA 0.520 5.260 4.740 -0.000 0.000 0.279 227 N C -0.829 174.677 175.510 -0.006 0.000 1.164 227 N CA -0.442 52.565 53.050 -0.073 0.000 0.982 227 N CB 1.225 39.364 38.487 -0.581 0.000 1.170 227 N HN 0.738 nan 8.380 nan 0.000 0.474 228 A N 3.893 126.712 122.820 -0.001 0.000 2.508 228 A HA 0.418 4.738 4.320 -0.000 0.000 0.336 228 A C -1.798 175.747 177.584 -0.064 0.000 1.360 228 A CA -1.470 50.517 52.037 -0.083 0.000 0.841 228 A CB 1.049 19.982 19.000 -0.111 0.000 1.136 228 A HN 0.531 nan 8.150 nan 0.000 0.489 229 P HA -0.247 nan 4.420 nan 0.000 0.217 229 P C 1.087 178.377 177.300 -0.017 0.000 1.151 229 P CA 1.865 65.045 63.100 0.133 0.000 0.849 229 P CB 0.195 32.074 31.700 0.299 0.000 0.787 230 D N -0.514 119.682 120.400 -0.339 0.000 2.219 230 D HA -0.124 4.515 4.640 -0.000 0.000 0.205 230 D C 1.716 177.837 176.300 -0.298 0.000 0.970 230 D CA 1.505 55.260 54.000 -0.408 0.000 0.851 230 D CB -0.906 39.373 40.800 -0.867 0.000 0.943 230 D HN 0.147 nan 8.370 nan 0.000 0.488 231 A N 1.154 123.819 122.820 -0.257 0.000 1.872 231 A HA -0.149 4.171 4.320 -0.000 0.000 0.214 231 A C 1.862 179.395 177.584 -0.086 0.000 1.187 231 A CA 1.694 53.630 52.037 -0.168 0.000 0.614 231 A CB -0.515 18.426 19.000 -0.099 0.000 0.826 231 A HN 0.071 nan 8.150 nan 0.000 0.442 232 D N 0.132 120.528 120.400 -0.006 0.000 2.144 232 D HA 0.010 4.649 4.640 -0.000 0.000 0.199 232 D C 2.113 178.460 176.300 0.079 0.000 0.984 232 D CA 1.419 55.465 54.000 0.076 0.000 0.834 232 D CB -0.260 40.645 40.800 0.177 0.000 0.955 232 D HN 0.426 nan 8.370 nan 0.000 0.465 233 A N 0.488 123.339 122.820 0.053 0.000 1.930 233 A HA -0.149 4.171 4.320 -0.000 0.000 0.217 233 A C 2.130 179.680 177.584 -0.056 0.000 1.175 233 A CA 1.280 53.335 52.037 0.029 0.000 0.627 233 A CB -0.450 18.599 19.000 0.081 0.000 0.815 233 A HN 0.115 nan 8.150 nan 0.000 0.443 234 R N -0.306 120.113 120.500 -0.135 0.000 2.148 234 R HA -0.055 4.285 4.340 -0.000 0.000 0.227 234 R C 2.163 178.355 176.300 -0.180 0.000 1.103 234 R CA 1.229 57.173 56.100 -0.260 0.000 0.983 234 R CB -0.337 29.724 30.300 -0.398 0.000 0.874 234 R HN 0.435 nan 8.270 nan 0.000 0.451 235 A N 0.246 123.032 122.820 -0.056 0.000 1.933 235 A HA -0.087 4.233 4.320 -0.000 0.000 0.218 235 A C 2.183 179.921 177.584 0.257 0.000 1.175 235 A CA 1.441 53.522 52.037 0.074 0.000 0.628 235 A CB -0.384 18.650 19.000 0.056 0.000 0.814 235 A HN 0.213 nan 8.150 nan 0.000 0.444 236 V N 0.056 120.073 119.914 0.173 0.000 2.307 236 V HA -0.303 3.817 4.120 -0.000 0.000 0.245 236 V C 2.724 178.840 176.094 0.037 0.000 1.045 236 V CA 2.232 64.618 62.300 0.143 0.000 1.024 236 V CB -0.840 30.969 31.823 -0.023 0.000 0.651 236 V HN 0.797 nan 8.190 nan 0.000 0.449 237 Q N 0.291 120.082 119.800 -0.015 0.000 2.061 237 Q HA -0.255 4.084 4.340 -0.000 0.000 0.204 237 Q C 2.220 178.251 176.000 0.053 0.000 0.984 237 Q CA 2.388 58.210 55.803 0.032 0.000 0.846 237 Q CB -0.325 28.364 28.738 -0.083 0.000 0.902 237 Q HN 0.606 nan 8.270 nan 0.000 0.421 238 A N -0.097 122.693 122.820 -0.049 0.000 1.933 238 A HA -0.141 4.179 4.320 -0.000 0.000 0.218 238 A C 2.191 179.946 177.584 0.285 0.000 1.175 238 A CA 1.834 53.914 52.037 0.072 0.000 0.628 238 A CB -0.819 18.251 19.000 0.116 0.000 0.814 238 A HN 0.522 nan 8.150 nan 0.000 0.444 239 T N -1.653 113.143 114.554 0.404 0.000 2.904 239 T HA -0.115 4.234 4.350 -0.000 0.000 0.267 239 T C 1.740 176.592 174.700 0.254 0.000 1.059 239 T CA 1.440 63.856 62.100 0.526 0.000 1.137 239 T CB -0.386 68.937 68.868 0.759 0.000 0.879 239 T HN 0.609 nan 8.240 nan 0.000 0.467 240 Y N 0.280 120.512 120.300 -0.115 0.000 2.181 240 Y HA -0.161 4.389 4.550 -0.000 0.000 0.288 240 Y C 1.877 177.489 175.900 -0.481 0.000 1.146 240 Y CA 1.003 58.799 58.100 -0.506 0.000 1.164 240 Y CB -0.453 37.494 38.460 -0.856 0.000 0.982 240 Y HN 0.252 nan 8.280 nan 0.000 0.515 241 W N -0.032 121.036 121.300 -0.386 0.000 2.388 241 W HA -0.067 4.593 4.660 -0.000 0.000 0.294 241 W C 2.699 178.616 176.519 -1.004 0.000 1.212 241 W CA 1.404 58.174 57.345 -0.958 0.000 1.271 241 W CB -0.608 28.207 29.460 -1.074 0.000 1.126 241 W HN 0.134 nan 8.180 nan 0.000 0.535 242 A N 0.150 122.763 122.820 -0.346 0.000 1.902 242 A HA -0.283 4.037 4.320 -0.000 0.000 0.217 242 A C 1.583 178.961 177.584 -0.343 0.000 1.181 242 A CA 2.288 54.139 52.037 -0.309 0.000 0.623 242 A CB -1.025 17.344 19.000 -1.052 0.000 0.818 242 A HN 0.324 nan 8.150 nan 0.000 0.443 243 D N -1.267 118.931 120.400 -0.337 0.000 2.117 243 D HA -0.158 4.482 4.640 -0.000 0.000 0.197 243 D C 2.165 178.269 176.300 -0.327 0.000 0.987 243 D CA 1.403 55.226 54.000 -0.294 0.000 0.829 243 D CB -0.056 40.668 40.800 -0.127 0.000 0.961 243 D HN 0.339 nan 8.370 nan 0.000 0.460 244 Q N -0.435 119.082 119.800 -0.471 0.000 2.020 244 Q HA -0.141 4.199 4.340 -0.000 0.000 0.202 244 Q C 2.246 178.221 176.000 -0.042 0.000 0.982 244 Q CA 1.069 56.662 55.803 -0.350 0.000 0.838 244 Q CB -0.601 27.821 28.738 -0.528 0.000 0.899 244 Q HN 0.561 nan 8.270 nan 0.000 0.423 245 W N 0.381 121.675 121.300 -0.010 0.000 2.363 245 W HA 0.008 4.668 4.660 -0.000 0.000 0.296 245 W C 2.331 178.859 176.519 0.015 0.000 1.212 245 W CA 0.785 58.168 57.345 0.063 0.000 1.260 245 W CB -1.162 28.392 29.460 0.157 0.000 1.131 245 W HN 0.175 nan 8.180 nan 0.000 0.530 246 A N 0.603 123.351 122.820 -0.120 0.000 1.873 246 A HA -0.189 4.131 4.320 -0.000 0.000 0.215 246 A C 2.058 179.522 177.584 -0.200 0.000 1.186 246 A CA 1.821 53.515 52.037 -0.573 0.000 0.616 246 A CB -0.720 17.627 19.000 -1.088 0.000 0.823 246 A HN 0.236 nan 8.150 nan 0.000 0.442 247 K N -0.175 120.136 120.400 -0.148 0.000 2.147 247 K HA -0.141 4.179 4.320 -0.000 0.000 0.205 247 K C 1.779 178.370 176.600 -0.014 0.000 1.049 247 K CA 1.495 57.732 56.287 -0.084 0.000 0.936 247 K CB -0.143 32.303 32.500 -0.089 0.000 0.722 247 K HN 0.611 nan 8.250 nan 0.000 0.446 248 E N 0.481 120.705 120.200 0.040 0.000 2.268 248 E HA -0.167 4.182 4.350 -0.000 0.000 0.195 248 E C 1.018 177.655 176.600 0.062 0.000 0.995 248 E CA 0.790 57.233 56.400 0.071 0.000 0.836 248 E CB 0.166 29.946 29.700 0.132 0.000 0.763 248 E HN 0.372 nan 8.360 nan 0.000 0.491 249 Q N -0.780 119.060 119.800 0.067 0.000 2.172 249 Q HA 0.181 4.520 4.340 -0.000 0.000 0.217 249 Q C 0.658 176.685 176.000 0.045 0.000 0.832 249 Q CA 0.246 56.093 55.803 0.073 0.000 1.010 249 Q CB 1.428 30.251 28.738 0.143 0.000 1.133 249 Q HN 0.314 nan 8.270 nan 0.000 0.489 250 G N 1.597 110.405 108.800 0.013 0.000 2.166 250 G HA2 -0.259 3.701 3.960 -0.000 0.000 0.260 250 G HA3 -0.259 3.701 3.960 -0.000 0.000 0.260 250 G C 0.208 175.100 174.900 -0.014 0.000 0.986 250 G CA 0.434 45.533 45.100 -0.002 0.000 0.683 250 G HN 0.085 nan 8.290 nan 0.000 0.527 251 K N -0.147 120.232 120.400 -0.035 0.000 2.177 251 K HA 0.782 5.102 4.320 -0.000 0.000 0.238 251 K C -0.035 176.469 176.600 -0.161 0.000 1.015 251 K CA -0.162 56.085 56.287 -0.068 0.000 0.922 251 K CB 1.679 34.156 32.500 -0.038 0.000 1.127 251 K HN 0.351 nan 8.250 nan 0.000 0.469 252 S N -0.349 115.254 115.700 -0.161 0.000 2.546 252 S HA 0.401 4.871 4.470 -0.000 0.000 0.272 252 S C -0.802 173.709 174.600 -0.149 0.000 1.140 252 S CA -0.730 57.369 58.200 -0.169 0.000 0.920 252 S CB 0.965 64.105 63.200 -0.100 0.000 1.083 252 S HN 0.316 nan 8.310 nan 0.000 0.476 253 V N 2.527 122.346 119.914 -0.159 0.000 2.778 253 V HA 0.463 4.583 4.120 -0.000 0.000 0.356 253 V C 1.348 177.404 176.094 -0.064 0.000 1.283 253 V CA 0.279 62.557 62.300 -0.036 0.000 1.247 253 V CB -0.381 31.466 31.823 0.040 0.000 1.408 253 V HN 0.758 nan 8.190 nan 0.000 0.620 254 S N 2.924 118.562 115.700 -0.104 0.000 2.365 254 S HA -0.258 4.212 4.470 -0.000 0.000 0.225 254 S C 2.223 176.726 174.600 -0.162 0.000 1.039 254 S CA 3.139 61.252 58.200 -0.146 0.000 1.033 254 S CB -0.398 62.728 63.200 -0.123 0.000 0.887 254 S HN 1.043 nan 8.310 nan 0.000 0.447 255 T N -1.166 113.317 114.554 -0.118 0.000 2.833 255 T HA -0.011 4.338 4.350 -0.000 0.000 0.269 255 T C 1.998 176.561 174.700 -0.229 0.000 1.054 255 T CA 1.754 63.770 62.100 -0.141 0.000 1.135 255 T CB -0.787 68.032 68.868 -0.082 0.000 0.869 255 T HN 0.333 nan 8.240 nan 0.000 0.466 256 S N 0.764 116.335 115.700 -0.216 0.000 2.387 256 S HA 0.027 4.497 4.470 -0.000 0.000 0.226 256 S C 2.186 176.463 174.600 -0.539 0.000 1.026 256 S CA 0.826 58.755 58.200 -0.452 0.000 0.972 256 S CB -0.470 62.648 63.200 -0.136 0.000 0.814 256 S HN 0.397 nan 8.310 nan 0.000 0.477 257 V N 1.734 121.444 119.914 -0.340 0.000 2.343 257 V HA -0.152 3.968 4.120 -0.000 0.000 0.247 257 V C 2.588 178.378 176.094 -0.506 0.000 1.051 257 V CA 1.945 63.957 62.300 -0.480 0.000 1.036 257 V CB -1.393 30.076 31.823 -0.589 0.000 0.654 257 V HN 0.584 nan 8.190 nan 0.000 0.451 258 G N -0.375 108.185 108.800 -0.400 0.000 2.422 258 G HA2 -0.234 3.726 3.960 -0.000 0.000 0.218 258 G HA3 -0.234 3.726 3.960 -0.000 0.000 0.218 258 G C 1.669 176.367 174.900 -0.336 0.000 1.146 258 G CA 0.794 45.702 45.100 -0.320 0.000 0.769 258 G HN 0.483 nan 8.290 nan 0.000 0.547 259 K N 0.509 120.632 120.400 -0.461 0.000 2.057 259 K HA 0.125 4.445 4.320 -0.000 0.000 0.206 259 K C 2.952 179.333 176.600 -0.364 0.000 1.050 259 K CA 0.910 56.913 56.287 -0.474 0.000 0.935 259 K CB -0.193 31.891 32.500 -0.693 0.000 0.715 259 K HN 0.249 nan 8.250 nan 0.000 0.439 260 A N 1.022 123.519 122.820 -0.538 0.000 1.933 260 A HA -0.144 4.176 4.320 -0.000 0.000 0.218 260 A C 2.192 179.841 177.584 0.108 0.000 1.175 260 A CA 1.951 53.977 52.037 -0.019 0.000 0.628 260 A CB -0.911 18.202 19.000 0.189 0.000 0.814 260 A HN 0.240 nan 8.150 nan 0.000 0.444 261 T N -0.474 114.065 114.554 -0.025 0.000 2.821 261 T HA -0.121 4.229 4.350 -0.000 0.000 0.267 261 T C 1.969 176.708 174.700 0.064 0.000 1.046 261 T CA 1.669 63.780 62.100 0.018 0.000 1.139 261 T CB -0.138 68.666 68.868 -0.107 0.000 0.871 261 T HN 0.626 nan 8.240 nan 0.000 0.454 262 K N 0.778 121.177 120.400 -0.002 0.000 2.057 262 K HA 0.025 4.345 4.320 -0.000 0.000 0.206 262 K C 2.406 179.141 176.600 0.225 0.000 1.050 262 K CA 1.039 57.299 56.287 -0.044 0.000 0.935 262 K CB -0.234 32.002 32.500 -0.439 0.000 0.715 262 K HN 0.264 nan 8.250 nan 0.000 0.439 263 M N 0.058 119.880 119.600 0.370 0.000 2.108 263 M HA -0.111 4.369 4.480 -0.000 0.000 0.261 263 M C 1.899 178.423 176.300 0.372 0.000 1.066 263 M CA 2.189 57.777 55.300 0.480 0.000 1.107 263 M CB -0.362 32.539 32.600 0.502 0.000 1.356 263 M HN 0.313 nan 8.290 nan 0.000 0.406 264 G N -0.513 108.450 108.800 0.272 0.000 2.448 264 G HA2 -0.243 3.717 3.960 -0.000 0.000 0.219 264 G HA3 -0.243 3.717 3.960 -0.000 0.000 0.219 264 G C 1.151 176.294 174.900 0.405 0.000 1.127 264 G CA 1.086 46.328 45.100 0.238 0.000 0.766 264 G HN 0.461 nan 8.290 nan 0.000 0.552 265 D N -0.243 120.324 120.400 0.279 0.000 2.103 265 D HA -0.066 4.574 4.640 -0.000 0.000 0.199 265 D C 1.945 178.226 176.300 -0.032 0.000 0.978 265 D CA 0.596 54.697 54.000 0.168 0.000 0.829 265 D CB -0.124 40.754 40.800 0.130 0.000 0.981 265 D HN 0.388 nan 8.370 nan 0.000 0.464 266 Y N 0.048 120.395 120.300 0.078 0.000 2.439 266 Y HA -0.025 4.524 4.550 -0.000 0.000 0.292 266 Y C 2.007 177.836 175.900 -0.118 0.000 1.130 266 Y CA 0.197 58.292 58.100 -0.007 0.000 1.254 266 Y CB -0.138 38.353 38.460 0.053 0.000 1.000 266 Y HN -0.004 nan 8.280 nan 0.000 0.554 267 L N 0.632 121.965 121.223 0.183 0.000 2.353 267 L HA -0.152 4.188 4.340 -0.000 0.000 0.220 267 L C 1.959 178.662 176.870 -0.277 0.000 1.133 267 L CA 1.413 56.353 54.840 0.167 0.000 0.798 267 L CB -0.433 41.885 42.059 0.432 0.000 0.922 267 L HN 0.061 nan 8.230 nan 0.000 0.445 268 R N -1.942 118.219 120.500 -0.566 0.000 2.249 268 R HA -0.200 4.140 4.340 -0.000 0.000 0.230 268 R C 1.877 177.719 176.300 -0.763 0.000 1.121 268 R CA 1.405 56.749 56.100 -1.259 0.000 0.997 268 R CB -0.479 29.300 30.300 -0.868 0.000 0.867 268 R HN 0.439 nan 8.270 nan 0.000 0.465 269 Y N 0.445 120.446 120.300 -0.499 0.000 2.333 269 Y HA -0.210 4.340 4.550 -0.000 0.000 0.290 269 Y C 2.626 178.473 175.900 -0.088 0.000 1.144 269 Y CA 1.427 59.340 58.100 -0.311 0.000 1.228 269 Y CB 0.098 38.127 38.460 -0.718 0.000 0.985 269 Y HN 0.149 nan 8.280 nan 0.000 0.542 270 S N -0.915 114.814 115.700 0.048 0.000 2.555 270 S HA -0.108 4.362 4.470 -0.000 0.000 0.230 270 S C 1.404 176.146 174.600 0.237 0.000 0.978 270 S CA 0.412 58.759 58.200 0.246 0.000 0.934 270 S CB -0.696 62.721 63.200 0.362 0.000 0.766 270 S HN 0.265 nan 8.310 nan 0.000 0.533 271 F N 1.179 120.996 119.950 -0.221 0.000 2.661 271 F HA 0.429 4.955 4.527 -0.000 0.000 0.298 271 F C 0.441 175.438 175.800 -1.337 0.000 1.137 271 F CA -1.486 56.097 58.000 -0.696 0.000 1.454 271 F CB -0.925 37.535 39.000 -0.899 0.000 1.103 271 F HN 0.159 nan 8.300 nan 0.000 0.577 272 F N 0.003 119.657 119.950 -0.493 0.000 2.432 272 F HA 0.265 4.792 4.527 -0.000 0.000 0.329 272 F C 0.649 176.136 175.800 -0.521 0.000 1.076 272 F CA -1.655 55.972 58.000 -0.623 0.000 1.018 272 F CB 0.454 39.050 39.000 -0.673 0.000 1.201 272 F HN -0.278 nan 8.300 nan 0.000 0.489 273 D N 1.598 121.858 120.400 -0.233 0.000 2.449 273 D HA -0.011 4.629 4.640 -0.000 0.000 0.236 273 D C 1.301 177.471 176.300 -0.216 0.000 1.149 273 D CA 0.197 54.158 54.000 -0.066 0.000 0.878 273 D CB 0.870 41.712 40.800 0.069 0.000 1.198 273 D HN 0.582 nan 8.370 nan 0.000 0.446 274 K N 1.701 122.008 120.400 -0.154 0.000 2.052 274 K HA -0.249 4.071 4.320 -0.000 0.000 0.215 274 K C 0.412 176.791 176.600 -0.367 0.000 1.053 274 K CA 1.517 57.616 56.287 -0.314 0.000 0.934 274 K CB -0.144 32.113 32.500 -0.405 0.000 0.717 274 K HN 0.594 nan 8.250 nan 0.000 0.450 275 Y N -0.643 119.808 120.300 0.253 0.000 2.751 275 Y HA 0.235 4.785 4.550 -0.000 0.000 0.289 275 Y C -0.790 175.345 175.900 0.391 0.000 1.110 275 Y CA -0.729 57.587 58.100 0.360 0.000 1.251 275 Y CB -0.148 38.553 38.460 0.401 0.000 1.178 275 Y HN 0.020 nan 8.280 nan 0.000 0.540 276 F N -0.202 119.891 119.950 0.237 0.000 3.027 276 F HA -0.309 4.218 4.527 -0.000 0.000 0.276 276 F C 0.525 176.392 175.800 0.110 0.000 0.967 276 F CA 0.132 58.232 58.000 0.167 0.000 0.929 276 F CB -1.108 37.954 39.000 0.103 0.000 0.873 276 F HN 0.087 nan 8.300 nan 0.000 0.787 277 R N 0.915 121.520 120.500 0.174 0.000 2.459 277 R HA 0.362 4.702 4.340 -0.000 0.000 0.281 277 R C 0.591 176.930 176.300 0.065 0.000 1.050 277 R CA -0.910 55.205 56.100 0.026 0.000 1.055 277 R CB 0.819 30.976 30.300 -0.239 0.000 1.045 277 R HN 0.257 nan 8.270 nan 0.000 0.495 278 K N 1.953 122.378 120.400 0.042 0.000 2.524 278 K HA 0.025 4.345 4.320 -0.000 0.000 0.279 278 K C 0.354 176.995 176.600 0.069 0.000 0.993 278 K CA 0.082 56.404 56.287 0.058 0.000 1.030 278 K CB 0.343 32.868 32.500 0.041 0.000 0.891 278 K HN 0.262 nan 8.250 nan 0.000 0.488 279 I N 2.563 123.176 120.570 0.071 0.000 2.533 279 I HA -0.011 4.159 4.170 -0.000 0.000 0.284 279 I C 1.574 177.746 176.117 0.092 0.000 1.109 279 I CA 0.887 62.241 61.300 0.090 0.000 1.412 279 I CB -0.226 37.812 38.000 0.064 0.000 1.396 279 I HN 1.042 nan 8.210 nan 0.000 0.543 280 G N 5.863 114.728 108.800 0.108 0.000 2.225 280 G HA2 -0.261 3.699 3.960 -0.000 0.000 0.254 280 G HA3 -0.261 3.699 3.960 -0.000 0.000 0.254 280 G C 0.444 175.385 174.900 0.069 0.000 0.988 280 G CA -0.206 44.947 45.100 0.088 0.000 0.625 280 G HN 0.589 nan 8.290 nan 0.000 0.527 281 Q N 0.300 120.138 119.800 0.063 0.000 3.048 281 Q HA 0.217 4.557 4.340 -0.000 0.000 0.337 281 Q C -1.698 174.316 176.000 0.024 0.000 0.845 281 Q CA -1.229 54.597 55.803 0.039 0.000 0.942 281 Q CB 1.974 30.726 28.738 0.024 0.000 1.454 281 Q HN 0.368 nan 8.270 nan 0.000 0.392 282 P HA -0.193 nan 4.420 nan 0.000 0.218 282 P C 0.897 178.101 177.300 -0.160 0.000 1.146 282 P CA 1.356 64.464 63.100 0.014 0.000 0.820 282 P CB 0.434 32.294 31.700 0.266 0.000 0.778 283 S N -1.015 114.641 115.700 -0.073 0.000 2.481 283 S HA -0.031 4.438 4.470 -0.000 0.000 0.231 283 S C 1.091 175.616 174.600 -0.125 0.000 0.996 283 S CA 0.542 58.680 58.200 -0.104 0.000 0.942 283 S CB -0.304 62.870 63.200 -0.043 0.000 0.768 283 S HN 0.390 nan 8.310 nan 0.000 0.520 284 Q N 0.719 120.462 119.800 -0.095 0.000 2.256 284 Q HA 0.606 4.946 4.340 -0.000 0.000 0.257 284 Q C -0.535 175.423 176.000 -0.069 0.000 0.936 284 Q CA -0.578 55.184 55.803 -0.070 0.000 0.903 284 Q CB 1.513 30.233 28.738 -0.030 0.000 1.263 284 Q HN 0.294 nan 8.270 nan 0.000 0.440 285 A N 1.865 124.653 122.820 -0.052 0.000 2.477 285 A HA 0.486 4.806 4.320 -0.000 0.000 0.246 285 A C 0.534 178.131 177.584 0.022 0.000 1.078 285 A CA 0.182 52.211 52.037 -0.014 0.000 0.770 285 A CB 0.154 19.146 19.000 -0.013 0.000 1.011 285 A HN 0.779 nan 8.150 nan 0.000 0.494 286 G N 0.261 109.104 108.800 0.071 0.000 2.606 286 G HA2 0.404 4.364 3.960 -0.000 0.000 0.252 286 G HA3 0.404 4.364 3.960 -0.000 0.000 0.252 286 G C 0.779 175.719 174.900 0.066 0.000 1.206 286 G CA 0.441 45.596 45.100 0.091 0.000 0.861 286 G HN 1.259 nan 8.290 nan 0.000 0.561 287 T N -2.709 111.884 114.554 0.066 0.000 3.129 287 T HA 0.559 4.909 4.350 -0.000 0.000 0.267 287 T C 1.097 175.824 174.700 0.046 0.000 1.018 287 T CA 0.772 62.896 62.100 0.040 0.000 0.903 287 T CB 0.193 69.084 68.868 0.039 0.000 1.067 287 T HN 1.849 nan 8.240 nan 0.000 0.549 288 G N 1.084 109.927 108.800 0.072 0.000 1.930 288 G HA2 -0.043 3.917 3.960 -0.000 0.000 0.054 288 G HA3 -0.043 3.917 3.960 -0.000 0.000 0.054 288 G C -0.112 174.883 174.900 0.158 0.000 0.902 288 G CA -0.308 44.822 45.100 0.049 0.000 1.168 288 G HN 0.163 nan 8.290 nan 0.000 0.383 289 Y N 2.891 123.306 120.300 0.191 0.000 2.583 289 Y HA 0.068 4.618 4.550 -0.000 0.000 0.293 289 Y C 2.512 178.453 175.900 0.069 0.000 1.157 289 Y CA 1.439 59.645 58.100 0.176 0.000 1.315 289 Y CB 0.232 38.778 38.460 0.142 0.000 1.021 289 Y HN 0.478 nan 8.280 nan 0.000 0.536 290 D N -0.753 119.775 120.400 0.214 0.000 2.371 290 D HA -0.079 4.561 4.640 -0.000 0.000 0.221 290 D C 1.601 177.954 176.300 0.088 0.000 0.986 290 D CA 0.870 54.947 54.000 0.128 0.000 0.899 290 D CB -0.252 40.611 40.800 0.105 0.000 0.902 290 D HN 0.226 nan 8.370 nan 0.000 0.530 291 A N -0.241 122.659 122.820 0.134 0.000 2.308 291 A HA 0.567 4.887 4.320 -0.000 0.000 0.217 291 A C 1.142 178.672 177.584 -0.090 0.000 1.216 291 A CA 0.112 52.228 52.037 0.132 0.000 0.864 291 A CB -0.060 19.140 19.000 0.334 0.000 0.902 291 A HN 0.304 nan 8.150 nan 0.000 0.499 292 A N 0.409 122.998 122.820 -0.384 0.000 2.276 292 A HA 0.529 4.849 4.320 -0.000 0.000 0.300 292 A C 0.547 177.610 177.584 -0.868 0.000 1.235 292 A CA -0.251 51.134 52.037 -1.088 0.000 0.867 292 A CB -0.117 17.929 19.000 -1.589 0.000 1.137 292 A HN 0.659 nan 8.150 nan 0.000 0.527 293 H N 0.135 118.859 119.070 -0.578 0.000 2.551 293 H HA 0.175 4.731 4.556 -0.000 0.000 0.266 293 H C -0.259 174.837 175.328 -0.388 0.000 0.964 293 H CA 0.295 56.120 56.048 -0.372 0.000 1.180 293 H CB -0.587 29.036 29.762 -0.233 0.000 1.408 293 H HN 0.727 nan 8.280 nan 0.000 0.563 294 Y N -0.862 119.122 120.300 -0.526 0.000 4.409 294 Y HA -0.231 4.319 4.550 -0.000 0.000 0.228 294 Y C -0.346 175.109 175.900 -0.743 0.000 1.108 294 Y CA 0.348 57.924 58.100 -0.873 0.000 1.955 294 Y CB -2.258 35.788 38.460 -0.691 0.000 1.615 294 Y HN 0.256 nan 8.280 nan 0.000 0.665 295 L N -0.171 120.976 121.223 -0.127 0.000 2.313 295 L HA 0.539 4.879 4.340 -0.000 0.000 0.268 295 L C 0.382 177.346 176.870 0.157 0.000 1.010 295 L CA -1.241 53.541 54.840 -0.096 0.000 0.814 295 L CB 1.359 43.214 42.059 -0.340 0.000 1.304 295 L HN -0.089 nan 8.230 nan 0.000 0.441 296 L N 1.751 123.096 121.223 0.202 0.000 2.334 296 L HA 0.183 4.523 4.340 -0.000 0.000 0.286 296 L C 0.693 177.723 176.870 0.266 0.000 1.108 296 L CA -0.205 54.841 54.840 0.344 0.000 0.875 296 L CB 0.479 42.765 42.059 0.378 0.000 1.246 296 L HN 0.755 nan 8.230 nan 0.000 0.439 297 S N 2.031 117.885 115.700 0.257 0.000 2.633 297 S HA 0.034 4.504 4.470 -0.000 0.000 0.257 297 S C 1.016 175.737 174.600 0.202 0.000 1.265 297 S CA -0.588 57.691 58.200 0.132 0.000 0.980 297 S CB 0.607 63.857 63.200 0.083 0.000 1.017 297 S HN 0.732 nan 8.310 nan 0.000 0.577 298 W N 1.258 122.479 121.300 -0.132 0.000 2.392 298 W HA 0.030 4.689 4.660 -0.000 0.000 0.279 298 W C -0.131 176.539 176.519 0.253 0.000 1.225 298 W CA 1.366 58.675 57.345 -0.059 0.000 1.233 298 W CB -0.153 29.294 29.460 -0.022 0.000 1.122 298 W HN 0.823 nan 8.180 nan 0.000 0.561 299 Y N -2.763 117.717 120.300 0.300 0.000 2.889 299 Y HA 0.339 4.889 4.550 -0.000 0.000 0.379 299 Y C -1.771 174.332 175.900 0.338 0.000 1.179 299 Y CA -2.424 55.816 58.100 0.232 0.000 1.178 299 Y CB -0.367 38.189 38.460 0.160 0.000 1.460 299 Y HN -0.006 nan 8.280 nan 0.000 0.472 300 Y N 0.375 120.950 120.300 0.458 0.000 2.477 300 Y HA 1.048 5.598 4.550 -0.000 0.000 0.347 300 Y C -1.109 175.123 175.900 0.552 0.000 0.981 300 Y CA -1.338 57.010 58.100 0.413 0.000 1.033 300 Y CB 1.891 40.540 38.460 0.316 0.000 1.245 300 Y HN 1.171 nan 8.280 nan 0.000 0.455 301 A N 3.098 126.315 122.820 0.661 0.000 2.498 301 A HA 0.873 5.192 4.320 -0.000 0.000 0.298 301 A C -1.899 175.939 177.584 0.423 0.000 1.075 301 A CA -0.656 51.691 52.037 0.516 0.000 0.714 301 A CB 1.100 20.378 19.000 0.463 0.000 1.299 301 A HN 1.247 nan 8.150 nan 0.000 0.407 302 W N 0.229 121.353 121.300 -0.294 0.000 3.075 302 W HA 0.816 5.475 4.660 -0.000 0.000 0.334 302 W C -0.192 175.639 176.519 -1.147 0.000 1.243 302 W CA -0.398 56.446 57.345 -0.836 0.000 1.170 302 W CB 0.971 30.198 29.460 -0.389 0.000 1.452 302 W HN 1.438 nan 8.180 nan 0.000 0.572 303 G N -0.133 107.730 108.800 -1.563 0.000 2.488 303 G HA2 0.715 4.675 3.960 -0.000 0.000 0.301 303 G HA3 0.715 4.675 3.960 -0.000 0.000 0.301 303 G C -1.013 173.101 174.900 -1.311 0.000 1.339 303 G CA -0.061 44.233 45.100 -1.342 0.000 0.803 303 G HN 1.662 nan 8.290 nan 0.000 0.482 304 G N -2.022 105.746 108.800 -1.721 0.000 2.430 304 G HA2 0.682 4.641 3.960 -0.000 0.000 0.300 304 G HA3 0.682 4.641 3.960 -0.000 0.000 0.300 304 G C -0.201 173.599 174.900 -1.833 0.000 1.330 304 G CA 0.402 44.611 45.100 -1.484 0.000 0.813 304 G HN 1.525 nan 8.290 nan 0.000 0.487 305 G N -1.222 106.373 108.800 -2.008 0.000 2.476 305 G HA2 0.506 4.466 3.960 -0.000 0.000 0.269 305 G HA3 0.506 4.466 3.960 -0.000 0.000 0.269 305 G C 0.630 175.240 174.900 -0.483 0.000 1.195 305 G CA -0.449 43.858 45.100 -1.323 0.000 0.843 305 G HN 0.529 nan 8.290 nan 0.000 0.545 306 I N 0.323 120.690 120.570 -0.338 0.000 2.685 306 I HA 0.043 4.213 4.170 -0.000 0.000 0.251 306 I C 2.055 178.112 176.117 -0.100 0.000 1.102 306 I CA 0.619 61.765 61.300 -0.255 0.000 1.442 306 I CB 0.103 37.812 38.000 -0.485 0.000 1.194 306 I HN 0.585 nan 8.210 nan 0.000 0.448 307 D N 0.278 120.632 120.400 -0.077 0.000 2.289 307 D HA -0.031 4.609 4.640 -0.000 0.000 0.207 307 D C 0.717 177.045 176.300 0.048 0.000 0.966 307 D CA 0.483 54.485 54.000 0.004 0.000 0.868 307 D CB -0.127 40.681 40.800 0.014 0.000 0.943 307 D HN 0.305 nan 8.370 nan 0.000 0.514 308 S N -1.120 114.612 115.700 0.054 0.000 2.627 308 S HA 0.587 5.057 4.470 -0.000 0.000 0.283 308 S C -0.380 174.229 174.600 0.015 0.000 1.127 308 S CA -0.828 57.450 58.200 0.130 0.000 0.863 308 S CB 1.411 64.794 63.200 0.303 0.000 1.121 308 S HN 0.177 nan 8.310 nan 0.000 0.479 309 T N 0.523 115.147 114.554 0.118 0.000 2.781 309 T HA 0.664 5.014 4.350 -0.000 0.000 0.305 309 T C -0.401 174.431 174.700 0.220 0.000 1.001 309 T CA -0.583 61.556 62.100 0.065 0.000 0.950 309 T CB -0.532 68.393 68.868 0.095 0.000 0.955 309 T HN 0.907 nan 8.240 nan 0.000 0.471 310 W N 1.210 122.569 121.300 0.099 0.000 3.057 310 W HA 0.629 5.289 4.660 -0.000 0.000 0.328 310 W C -1.513 175.081 176.519 0.124 0.000 1.232 310 W CA -1.046 56.366 57.345 0.111 0.000 1.187 310 W CB 0.506 30.024 29.460 0.097 0.000 1.417 310 W HN 0.894 nan 8.180 nan 0.000 0.569 311 S N 0.287 116.291 115.700 0.505 0.000 2.611 311 S HA 0.813 5.283 4.470 -0.000 0.000 0.268 311 S C -1.341 173.620 174.600 0.601 0.000 1.156 311 S CA -0.817 57.588 58.200 0.342 0.000 0.817 311 S CB 2.324 65.620 63.200 0.159 0.000 1.122 311 S HN 1.209 nan 8.310 nan 0.000 0.466 312 W N -0.155 121.387 121.300 0.404 0.000 3.075 312 W HA 0.819 5.479 4.660 -0.000 0.000 0.334 312 W C -2.396 174.340 176.519 0.362 0.000 1.243 312 W CA -1.300 56.313 57.345 0.446 0.000 1.170 312 W CB 0.465 30.138 29.460 0.356 0.000 1.452 312 W HN 0.768 nan 8.180 nan 0.000 0.572 313 I N 2.871 123.835 120.570 0.657 0.000 2.752 313 I HA 0.504 4.674 4.170 -0.000 0.000 0.295 313 I C -0.491 176.007 176.117 0.634 0.000 1.219 313 I CA -1.186 60.331 61.300 0.361 0.000 1.030 313 I CB 2.570 40.481 38.000 -0.147 0.000 1.259 313 I HN 0.470 nan 8.210 nan 0.000 0.423 314 I N 0.826 121.738 120.570 0.570 0.000 2.769 314 I HA 0.888 5.058 4.170 -0.000 0.000 0.298 314 I C -0.018 176.279 176.117 0.300 0.000 1.128 314 I CA -0.508 61.045 61.300 0.422 0.000 1.031 314 I CB 2.100 40.295 38.000 0.326 0.000 1.235 314 I HN 0.582 nan 8.210 nan 0.000 0.423 315 G N 1.979 110.802 108.800 0.039 0.000 2.773 315 G HA2 0.610 4.570 3.960 -0.000 0.000 0.186 315 G HA3 0.610 4.570 3.960 -0.000 0.000 0.186 315 G C -0.895 173.905 174.900 -0.166 0.000 1.411 315 G CA -0.516 44.596 45.100 0.019 0.000 1.054 315 G HN 0.741 nan 8.290 nan 0.000 0.579 316 S N -2.230 113.326 115.700 -0.241 0.000 2.546 316 S HA 0.474 4.943 4.470 -0.000 0.000 0.272 316 S C 0.553 175.016 174.600 -0.228 0.000 1.140 316 S CA -0.211 57.704 58.200 -0.475 0.000 0.920 316 S CB 1.746 64.429 63.200 -0.862 0.000 1.083 316 S HN 0.343 nan 8.310 nan 0.000 0.476 317 S N 2.267 117.737 115.700 -0.382 0.000 2.496 317 S HA 0.112 4.582 4.470 -0.000 0.000 0.224 317 S C 0.194 174.627 174.600 -0.280 0.000 0.996 317 S CA 0.387 58.423 58.200 -0.273 0.000 0.927 317 S CB -0.218 62.780 63.200 -0.337 0.000 0.774 317 S HN 0.755 nan 8.310 nan 0.000 0.524 318 H N 2.614 121.580 119.070 -0.173 0.000 2.562 318 H HA 0.451 5.007 4.556 -0.000 0.000 0.314 318 H C -0.168 175.061 175.328 -0.166 0.000 1.079 318 H CA -0.436 55.499 56.048 -0.189 0.000 1.349 318 H CB 0.251 29.860 29.762 -0.255 0.000 1.432 318 H HN 0.168 nan 8.280 nan 0.000 0.479 319 N N 2.082 120.768 118.700 -0.023 0.000 2.296 319 N HA 0.106 4.846 4.740 -0.000 0.000 0.294 319 N C -0.844 174.772 175.510 0.176 0.000 1.033 319 N CA -0.490 52.540 53.050 -0.033 0.000 0.839 319 N CB 2.533 40.819 38.487 -0.335 0.000 1.395 319 N HN 0.587 nan 8.380 nan 0.000 0.479 320 H N 2.055 121.195 119.070 0.116 0.000 2.495 320 H HA 0.138 4.694 4.556 -0.000 0.000 0.348 320 H C 0.492 175.929 175.328 0.182 0.000 1.113 320 H CA -0.617 55.513 56.048 0.136 0.000 1.195 320 H CB 1.187 31.007 29.762 0.097 0.000 1.521 320 H HN 0.579 nan 8.280 nan 0.000 0.509 321 F N 3.025 123.084 119.950 0.183 0.000 2.269 321 F HA 0.066 4.593 4.527 -0.000 0.000 0.301 321 F C 1.808 177.734 175.800 0.209 0.000 1.082 321 F CA 1.194 59.209 58.000 0.024 0.000 1.360 321 F CB -0.678 38.098 39.000 -0.373 0.000 1.041 321 F HN 0.528 nan 8.300 nan 0.000 0.512 322 G N -0.723 107.601 108.800 -0.793 0.000 2.501 322 G HA2 -0.264 3.696 3.960 -0.000 0.000 0.220 322 G HA3 -0.264 3.696 3.960 -0.000 0.000 0.220 322 G C 1.105 176.030 174.900 0.043 0.000 1.114 322 G CA 0.805 45.545 45.100 -0.599 0.000 0.757 322 G HN 0.483 nan 8.290 nan 0.000 0.559 323 Y N 0.452 120.694 120.300 -0.098 0.000 2.510 323 Y HA 0.208 4.758 4.550 -0.000 0.000 0.273 323 Y C 1.403 177.333 175.900 0.050 0.000 1.119 323 Y CA -0.697 57.382 58.100 -0.035 0.000 1.286 323 Y CB -0.060 38.390 38.460 -0.016 0.000 1.061 323 Y HN 0.128 nan 8.280 nan 0.000 0.542 324 Q N 1.016 120.948 119.800 0.221 0.000 2.432 324 Q HA 0.022 4.362 4.340 -0.000 0.000 0.264 324 Q C -0.061 176.111 176.000 0.287 0.000 1.035 324 Q CA 0.422 56.371 55.803 0.244 0.000 0.908 324 Q CB 0.459 29.294 28.738 0.160 0.000 1.280 324 Q HN 0.152 nan 8.270 nan 0.000 0.455 325 N N 1.862 120.745 118.700 0.305 0.000 2.710 325 N HA 0.152 4.892 4.740 -0.000 0.000 0.244 325 N C -2.319 173.349 175.510 0.265 0.000 1.321 325 N CA -1.385 51.815 53.050 0.250 0.000 0.758 325 N CB 1.125 39.706 38.487 0.156 0.000 1.284 325 N HN 0.139 nan 8.380 nan 0.000 0.530 326 P HA -0.080 nan 4.420 nan 0.000 0.223 326 P C 1.336 178.734 177.300 0.163 0.000 1.151 326 P CA 0.447 63.684 63.100 0.229 0.000 0.787 326 P CB 0.211 32.026 31.700 0.192 0.000 0.788 327 F N 1.767 121.736 119.950 0.032 0.000 2.128 327 F HA 0.018 4.545 4.527 -0.000 0.000 0.295 327 F C 2.429 178.188 175.800 -0.069 0.000 1.100 327 F CA 1.487 59.472 58.000 -0.026 0.000 1.260 327 F CB -0.775 38.180 39.000 -0.075 0.000 1.009 327 F HN -0.094 nan 8.300 nan 0.000 0.476 328 A N 0.352 123.145 122.820 -0.046 0.000 1.933 328 A HA -0.078 4.242 4.320 -0.000 0.000 0.218 328 A C 2.369 179.695 177.584 -0.430 0.000 1.175 328 A CA 1.721 53.594 52.037 -0.274 0.000 0.628 328 A CB -1.531 17.355 19.000 -0.190 0.000 0.814 328 A HN 0.482 nan 8.150 nan 0.000 0.444 329 A N -1.578 121.142 122.820 -0.166 0.000 1.933 329 A HA -0.143 4.177 4.320 -0.000 0.000 0.218 329 A C 1.970 179.514 177.584 -0.066 0.000 1.175 329 A CA 1.528 53.573 52.037 0.013 0.000 0.628 329 A CB -0.826 18.407 19.000 0.389 0.000 0.814 329 A HN 0.893 nan 8.150 nan 0.000 0.444 330 W N 0.532 121.639 121.300 -0.320 0.000 2.381 330 W HA -0.125 4.535 4.660 -0.000 0.000 0.301 330 W C 1.856 178.058 176.519 -0.528 0.000 1.205 330 W CA 1.929 59.044 57.345 -0.383 0.000 1.285 330 W CB -0.333 28.854 29.460 -0.454 0.000 1.133 330 W HN 0.082 nan 8.180 nan 0.000 0.521 331 V N 1.481 120.880 119.914 -0.857 0.000 2.255 331 V HA -0.336 3.784 4.120 -0.000 0.000 0.247 331 V C 2.340 177.995 176.094 -0.730 0.000 1.051 331 V CA 2.218 63.855 62.300 -1.105 0.000 1.018 331 V CB -1.089 30.039 31.823 -1.158 0.000 0.641 331 V HN 0.230 nan 8.190 nan 0.000 0.445 332 L N 0.663 121.533 121.223 -0.588 0.000 2.275 332 L HA -0.090 4.250 4.340 -0.000 0.000 0.215 332 L C 2.400 179.130 176.870 -0.233 0.000 1.119 332 L CA 1.566 56.157 54.840 -0.415 0.000 0.790 332 L CB -0.462 41.135 42.059 -0.770 0.000 0.919 332 L HN 0.543 nan 8.230 nan 0.000 0.443 333 S N -2.781 112.776 115.700 -0.237 0.000 2.503 333 S HA -0.030 4.440 4.470 -0.000 0.000 0.215 333 S C 1.664 176.120 174.600 -0.240 0.000 1.003 333 S CA 0.534 58.659 58.200 -0.125 0.000 0.910 333 S CB 0.011 63.203 63.200 -0.013 0.000 0.790 333 S HN 0.485 nan 8.310 nan 0.000 0.514 334 T N -2.241 112.034 114.554 -0.465 0.000 2.964 334 T HA 0.204 4.554 4.350 -0.000 0.000 0.250 334 T C 0.169 174.591 174.700 -0.463 0.000 0.982 334 T CA -0.094 61.709 62.100 -0.495 0.000 0.959 334 T CB -0.275 68.168 68.868 -0.707 0.000 1.141 334 T HN 0.228 nan 8.240 nan 0.000 0.494 335 D N 1.408 121.488 120.400 -0.535 0.000 2.317 335 D HA 0.466 5.106 4.640 -0.000 0.000 0.252 335 D C 1.358 177.576 176.300 -0.135 0.000 1.174 335 D CA 0.237 54.046 54.000 -0.319 0.000 0.866 335 D CB 1.825 42.453 40.800 -0.286 0.000 1.127 335 D HN 0.308 nan 8.370 nan 0.000 0.467 336 A N 4.922 127.680 122.820 -0.102 0.000 1.972 336 A HA -0.200 4.119 4.320 -0.000 0.000 0.219 336 A C 1.745 179.288 177.584 -0.067 0.000 1.169 336 A CA 1.035 53.025 52.037 -0.079 0.000 0.635 336 A CB -0.217 18.738 19.000 -0.074 0.000 0.810 336 A HN 0.711 nan 8.150 nan 0.000 0.446 337 N N -1.358 117.318 118.700 -0.040 0.000 2.396 337 N HA -0.043 4.697 4.740 -0.000 0.000 0.180 337 N C 0.136 175.489 175.510 -0.261 0.000 1.028 337 N CA 0.967 53.938 53.050 -0.131 0.000 0.893 337 N CB -0.113 38.293 38.487 -0.134 0.000 0.967 337 N HN 0.516 nan 8.380 nan 0.000 0.440 338 F N 1.167 121.027 119.950 -0.150 0.000 2.647 338 F HA 0.248 4.775 4.527 -0.000 0.000 0.300 338 F C 0.820 176.528 175.800 -0.153 0.000 1.106 338 F CA -0.418 57.488 58.000 -0.156 0.000 1.313 338 F CB 0.245 39.129 39.000 -0.192 0.000 1.007 338 F HN -0.293 nan 8.300 nan 0.000 0.536 339 K N 2.556 122.942 120.400 -0.024 0.000 2.383 339 K HA 0.185 4.505 4.320 -0.000 0.000 0.286 339 K C -2.449 174.141 176.600 -0.016 0.000 1.051 339 K CA -1.682 54.587 56.287 -0.030 0.000 0.974 339 K CB 0.536 33.006 32.500 -0.050 0.000 0.968 339 K HN -0.065 nan 8.250 nan 0.000 0.475 340 P HA 0.009 nan 4.420 nan 0.000 0.269 340 P C -0.120 177.188 177.300 0.014 0.000 1.209 340 P CA -0.104 63.035 63.100 0.064 0.000 0.776 340 P CB 0.693 32.471 31.700 0.129 0.000 0.876 341 K N 0.686 121.086 120.400 0.001 0.000 2.148 341 K HA -0.031 4.289 4.320 -0.000 0.000 0.204 341 K C 1.011 177.499 176.600 -0.187 0.000 1.050 341 K CA 0.870 57.075 56.287 -0.137 0.000 0.942 341 K CB -0.309 32.016 32.500 -0.291 0.000 0.724 341 K HN 0.636 nan 8.250 nan 0.000 0.446 342 S N 0.732 116.335 115.700 -0.163 0.000 2.569 342 S HA -0.045 4.424 4.470 -0.000 0.000 0.274 342 S C 1.393 175.947 174.600 -0.076 0.000 1.353 342 S CA 0.027 58.141 58.200 -0.144 0.000 1.023 342 S CB 1.380 64.523 63.200 -0.095 0.000 0.876 342 S HN 0.296 nan 8.310 nan 0.000 0.540 343 S N 1.285 116.946 115.700 -0.064 0.000 2.382 343 S HA -0.152 4.318 4.470 -0.000 0.000 0.228 343 S C 1.130 175.726 174.600 -0.006 0.000 1.027 343 S CA 1.182 59.361 58.200 -0.036 0.000 0.991 343 S CB -0.860 62.324 63.200 -0.027 0.000 0.823 343 S HN 0.835 nan 8.310 nan 0.000 0.469 344 N N 0.721 119.434 118.700 0.022 0.000 2.203 344 N HA 0.202 4.942 4.740 -0.000 0.000 0.207 344 N C 1.545 177.101 175.510 0.078 0.000 1.130 344 N CA 0.389 53.468 53.050 0.049 0.000 0.861 344 N CB 0.281 38.831 38.487 0.105 0.000 1.005 344 N HN 0.559 nan 8.380 nan 0.000 0.507 345 G N 1.656 110.504 108.800 0.081 0.000 2.545 345 G HA2 -0.300 3.659 3.960 -0.000 0.000 0.217 345 G HA3 -0.300 3.659 3.960 -0.000 0.000 0.217 345 G C 1.585 176.642 174.900 0.262 0.000 1.218 345 G CA 1.152 46.352 45.100 0.165 0.000 0.787 345 G HN 0.320 nan 8.290 nan 0.000 0.571 346 A N 0.955 123.873 122.820 0.163 0.000 1.902 346 A HA -0.047 4.273 4.320 -0.000 0.000 0.217 346 A C 2.757 180.417 177.584 0.127 0.000 1.181 346 A CA 2.832 54.953 52.037 0.141 0.000 0.623 346 A CB -0.755 18.265 19.000 0.035 0.000 0.818 346 A HN 0.777 nan 8.150 nan 0.000 0.443 347 S N 0.048 115.786 115.700 0.063 0.000 2.383 347 S HA -0.153 4.317 4.470 -0.000 0.000 0.227 347 S C 1.387 175.986 174.600 -0.003 0.000 1.026 347 S CA 1.287 59.491 58.200 0.006 0.000 0.981 347 S CB -0.452 62.723 63.200 -0.042 0.000 0.818 347 S HN 0.507 nan 8.310 nan 0.000 0.472 348 D N 0.758 121.193 120.400 0.058 0.000 2.144 348 D HA -0.017 4.622 4.640 -0.000 0.000 0.200 348 D C 1.338 177.688 176.300 0.083 0.000 0.978 348 D CA 0.814 54.868 54.000 0.089 0.000 0.833 348 D CB -0.388 40.540 40.800 0.213 0.000 0.961 348 D HN 0.605 nan 8.370 nan 0.000 0.470 349 W N 1.419 122.829 121.300 0.182 0.000 2.425 349 W HA 0.020 4.679 4.660 -0.000 0.000 0.277 349 W C 2.447 178.970 176.519 0.008 0.000 1.231 349 W CA 0.818 58.256 57.345 0.155 0.000 1.248 349 W CB -0.016 29.513 29.460 0.115 0.000 1.117 349 W HN -0.070 nan 8.180 nan 0.000 0.568 350 A N 0.307 123.219 122.820 0.153 0.000 1.929 350 A HA -0.155 4.165 4.320 -0.000 0.000 0.216 350 A C 1.869 179.414 177.584 -0.065 0.000 1.176 350 A CA 1.382 53.441 52.037 0.036 0.000 0.628 350 A CB -0.464 18.530 19.000 -0.011 0.000 0.816 350 A HN 0.234 nan 8.150 nan 0.000 0.444 351 K N -0.488 119.790 120.400 -0.204 0.000 2.097 351 K HA -0.077 4.243 4.320 -0.000 0.000 0.205 351 K C 2.397 178.740 176.600 -0.428 0.000 1.050 351 K CA 1.258 57.269 56.287 -0.460 0.000 0.938 351 K CB -0.174 31.753 32.500 -0.955 0.000 0.718 351 K HN 0.433 nan 8.250 nan 0.000 0.442 352 S N 1.224 116.732 115.700 -0.320 0.000 2.368 352 S HA -0.119 4.351 4.470 -0.000 0.000 0.224 352 S C 1.921 176.508 174.600 -0.022 0.000 1.029 352 S CA 0.818 58.855 58.200 -0.271 0.000 0.988 352 S CB -0.203 62.737 63.200 -0.434 0.000 0.838 352 S HN 0.231 nan 8.310 nan 0.000 0.462 353 L N 2.316 123.593 121.223 0.090 0.000 2.013 353 L HA -0.137 4.203 4.340 -0.000 0.000 0.212 353 L C 1.756 178.686 176.870 0.100 0.000 1.073 353 L CA 2.369 57.292 54.840 0.138 0.000 0.753 353 L CB -1.090 41.057 42.059 0.147 0.000 0.890 353 L HN 0.221 nan 8.230 nan 0.000 0.432 354 D N -0.831 119.592 120.400 0.039 0.000 2.117 354 D HA -0.193 4.446 4.640 -0.000 0.000 0.197 354 D C 2.305 178.653 176.300 0.080 0.000 0.987 354 D CA 1.158 55.190 54.000 0.053 0.000 0.829 354 D CB -0.148 40.655 40.800 0.005 0.000 0.961 354 D HN 0.201 nan 8.370 nan 0.000 0.460 355 R N 1.094 121.595 120.500 0.001 0.000 2.081 355 R HA -0.062 4.278 4.340 -0.000 0.000 0.235 355 R C 2.126 178.523 176.300 0.163 0.000 1.131 355 R CA 1.344 57.465 56.100 0.036 0.000 0.960 355 R CB -0.405 29.828 30.300 -0.111 0.000 0.856 355 R HN 0.237 nan 8.270 nan 0.000 0.436 356 Q N -0.313 119.571 119.800 0.141 0.000 2.050 356 Q HA -0.115 4.224 4.340 -0.000 0.000 0.202 356 Q C 2.123 178.366 176.000 0.406 0.000 0.980 356 Q CA 1.703 57.653 55.803 0.246 0.000 0.840 356 Q CB -0.149 28.759 28.738 0.282 0.000 0.898 356 Q HN 0.338 nan 8.270 nan 0.000 0.424 357 L N 0.507 121.921 121.223 0.318 0.000 2.131 357 L HA -0.187 4.153 4.340 -0.000 0.000 0.210 357 L C 2.145 179.151 176.870 0.226 0.000 1.092 357 L CA 1.040 56.043 54.840 0.271 0.000 0.759 357 L CB -0.274 41.878 42.059 0.155 0.000 0.903 357 L HN 0.258 nan 8.230 nan 0.000 0.435 358 E N -0.506 119.832 120.200 0.230 0.000 2.072 358 E HA -0.216 4.134 4.350 -0.000 0.000 0.190 358 E C 2.021 178.553 176.600 -0.113 0.000 0.982 358 E CA 0.984 57.459 56.400 0.124 0.000 0.803 358 E CB -0.079 29.841 29.700 0.367 0.000 0.755 358 E HN 0.314 nan 8.360 nan 0.000 0.453 359 F N 0.600 120.435 119.950 -0.191 0.000 2.102 359 F HA -0.241 4.286 4.527 -0.000 0.000 0.298 359 F C 1.786 177.412 175.800 -0.291 0.000 1.105 359 F CA 1.475 59.115 58.000 -0.600 0.000 1.239 359 F CB -0.477 38.219 39.000 -0.506 0.000 0.991 359 F HN 0.025 nan 8.300 nan 0.000 0.474 360 Y N -0.243 119.974 120.300 -0.138 0.000 2.181 360 Y HA -0.277 4.273 4.550 -0.000 0.000 0.288 360 Y C 2.698 178.417 175.900 -0.301 0.000 1.146 360 Y CA 1.823 59.791 58.100 -0.220 0.000 1.164 360 Y CB -0.775 37.631 38.460 -0.090 0.000 0.982 360 Y HN 0.113 nan 8.280 nan 0.000 0.515 361 Q N -0.540 119.211 119.800 -0.082 0.000 2.079 361 Q HA -0.221 4.119 4.340 -0.000 0.000 0.200 361 Q C 1.975 177.895 176.000 -0.134 0.000 0.974 361 Q CA 1.864 57.553 55.803 -0.191 0.000 0.840 361 Q CB -0.762 27.951 28.738 -0.040 0.000 0.898 361 Q HN 0.584 nan 8.270 nan 0.000 0.430 362 W N 0.120 121.136 121.300 -0.474 0.000 2.342 362 W HA -0.110 4.550 4.660 -0.000 0.000 0.297 362 W C 0.882 177.296 176.519 -0.174 0.000 1.213 362 W CA 1.396 58.600 57.345 -0.235 0.000 1.251 362 W CB -0.148 29.045 29.460 -0.446 0.000 1.136 362 W HN 0.205 nan 8.180 nan 0.000 0.526 363 L N 0.526 121.462 121.223 -0.478 0.000 2.591 363 L HA 0.090 4.430 4.340 -0.000 0.000 0.228 363 L C 1.209 177.798 176.870 -0.468 0.000 1.133 363 L CA 0.037 54.463 54.840 -0.690 0.000 0.880 363 L CB -0.691 40.885 42.059 -0.804 0.000 1.033 363 L HN -0.138 nan 8.230 nan 0.000 0.450 364 Q N 1.556 121.185 119.800 -0.285 0.000 2.286 364 Q HA 0.107 4.447 4.340 -0.000 0.000 0.267 364 Q C 0.490 176.480 176.000 -0.016 0.000 1.028 364 Q CA -0.266 55.429 55.803 -0.180 0.000 0.901 364 Q CB 0.858 29.431 28.738 -0.276 0.000 1.183 364 Q HN 0.363 nan 8.270 nan 0.000 0.392 365 S N 2.928 118.595 115.700 -0.055 0.000 2.617 365 S HA 0.305 4.775 4.470 -0.000 0.000 0.259 365 S C 1.167 175.767 174.600 -0.000 0.000 1.301 365 S CA -0.224 57.955 58.200 -0.035 0.000 0.984 365 S CB 1.068 64.284 63.200 0.026 0.000 0.954 365 S HN 0.774 nan 8.310 nan 0.000 0.572 366 A N 0.691 123.470 122.820 -0.069 0.000 1.917 366 A HA -0.124 4.195 4.320 -0.000 0.000 0.219 366 A C 1.987 179.600 177.584 0.047 0.000 1.182 366 A CA 2.019 54.048 52.037 -0.014 0.000 0.633 366 A CB -1.208 17.769 19.000 -0.038 0.000 0.819 366 A HN 0.889 nan 8.150 nan 0.000 0.448 367 E N -2.044 118.159 120.200 0.004 0.000 2.158 367 E HA 0.279 4.629 4.350 -0.000 0.000 0.191 367 E C 1.517 178.067 176.600 -0.084 0.000 0.982 367 E CA 1.145 57.536 56.400 -0.015 0.000 0.823 367 E CB -0.092 29.567 29.700 -0.068 0.000 0.766 367 E HN 0.740 nan 8.360 nan 0.000 0.468 368 G N -0.593 108.087 108.800 -0.199 0.000 2.901 368 G HA2 -0.105 3.855 3.960 -0.000 0.000 0.194 368 G HA3 -0.105 3.855 3.960 -0.000 0.000 0.194 368 G C 0.432 175.205 174.900 -0.212 0.000 1.020 368 G CA -0.291 44.741 45.100 -0.114 0.000 0.787 368 G HN 0.490 nan 8.290 nan 0.000 0.477 369 A N 1.606 123.962 122.820 -0.772 0.000 2.425 369 A HA 0.564 4.884 4.320 -0.000 0.000 0.242 369 A C 0.520 178.029 177.584 -0.126 0.000 1.077 369 A CA 0.258 51.925 52.037 -0.617 0.000 0.781 369 A CB 0.082 18.384 19.000 -1.163 0.000 1.020 369 A HN 0.600 nan 8.150 nan 0.000 0.494 370 I N 1.544 122.010 120.570 -0.172 0.000 2.342 370 I HA 0.391 4.561 4.170 -0.000 0.000 0.291 370 I C 1.007 176.613 176.117 -0.851 0.000 1.010 370 I CA -0.180 60.746 61.300 -0.624 0.000 1.308 370 I CB 0.173 37.448 38.000 -1.208 0.000 1.400 370 I HN 0.721 nan 8.210 nan 0.000 0.488 371 A N 4.921 127.190 122.820 -0.919 0.000 2.280 371 A HA 0.582 4.901 4.320 -0.000 0.000 0.268 371 A C 1.436 178.505 177.584 -0.858 0.000 1.111 371 A CA 0.260 51.526 52.037 -1.284 0.000 0.814 371 A CB -0.241 18.211 19.000 -0.913 0.000 1.093 371 A HN 0.894 nan 8.150 nan 0.000 0.498 372 G N -0.586 107.744 108.800 -0.782 0.000 2.739 372 G HA2 0.285 4.245 3.960 -0.000 0.000 0.216 372 G HA3 0.285 4.245 3.960 -0.000 0.000 0.216 372 G C 0.895 175.512 174.900 -0.472 0.000 1.298 372 G CA 1.782 46.519 45.100 -0.606 0.000 0.804 372 G HN 2.074 nan 8.290 nan 0.000 0.623 373 G N -2.268 106.307 108.800 -0.375 0.000 2.452 373 G HA2 0.638 4.598 3.960 -0.000 0.000 0.224 373 G HA3 0.638 4.598 3.960 -0.000 0.000 0.224 373 G C -1.333 173.682 174.900 0.191 0.000 1.208 373 G CA 0.356 45.438 45.100 -0.031 0.000 0.946 373 G HN 1.643 nan 8.290 nan 0.000 0.481 374 A N -1.686 121.348 122.820 0.357 0.000 2.602 374 A HA 0.944 5.263 4.320 -0.000 0.000 0.290 374 A C -0.736 176.963 177.584 0.192 0.000 1.114 374 A CA 0.426 52.675 52.037 0.354 0.000 0.683 374 A CB 1.542 20.886 19.000 0.575 0.000 1.281 374 A HN 1.862 nan 8.150 nan 0.000 0.416 375 T N -0.794 113.897 114.554 0.228 0.000 2.909 375 T HA 0.451 4.801 4.350 -0.000 0.000 0.299 375 T C -0.007 174.835 174.700 0.236 0.000 1.073 375 T CA -0.294 61.929 62.100 0.205 0.000 0.999 375 T CB 1.517 70.528 68.868 0.238 0.000 1.098 375 T HN 0.679 nan 8.240 nan 0.000 0.477 376 N N 1.790 120.593 118.700 0.171 0.000 2.280 376 N HA 0.192 4.932 4.740 -0.000 0.000 0.192 376 N C -0.286 175.393 175.510 0.281 0.000 1.109 376 N CA 0.009 53.196 53.050 0.229 0.000 0.855 376 N CB 0.478 39.098 38.487 0.222 0.000 0.974 376 N HN 0.353 nan 8.380 nan 0.000 0.482 377 S N 0.229 116.024 115.700 0.158 0.000 2.395 377 S HA 0.148 4.618 4.470 -0.000 0.000 0.207 377 S C -1.270 173.397 174.600 0.112 0.000 1.454 377 S CA -0.744 57.445 58.200 -0.019 0.000 1.211 377 S CB -0.340 62.545 63.200 -0.525 0.000 1.093 377 S HN 0.282 nan 8.310 nan 0.000 0.472 378 W N 4.848 126.171 121.300 0.038 0.000 2.417 378 W HA 0.024 4.684 4.660 -0.000 0.000 0.332 378 W C 0.096 176.616 176.519 0.002 0.000 1.413 378 W CA 0.616 57.981 57.345 0.034 0.000 1.299 378 W CB 0.000 29.495 29.460 0.058 0.000 1.304 378 W HN 0.861 nan 8.180 nan 0.000 0.565 379 N N 2.809 121.231 118.700 -0.462 0.000 2.800 379 N HA -0.199 4.540 4.740 -0.000 0.000 0.250 379 N C 0.829 176.237 175.510 -0.169 0.000 1.078 379 N CA 1.886 54.751 53.050 -0.308 0.000 0.804 379 N CB -1.580 36.828 38.487 -0.133 0.000 1.135 379 N HN 0.861 nan 8.380 nan 0.000 0.565 380 G N -0.349 108.379 108.800 -0.122 0.000 2.168 380 G HA2 -0.369 3.591 3.960 -0.000 0.000 0.257 380 G HA3 -0.369 3.591 3.960 -0.000 0.000 0.257 380 G C 0.604 175.397 174.900 -0.178 0.000 0.997 380 G CA 0.845 45.880 45.100 -0.109 0.000 0.708 380 G HN 0.598 nan 8.290 nan 0.000 0.520 381 R N -1.515 118.915 120.500 -0.115 0.000 2.592 381 R HA 0.324 4.664 4.340 -0.000 0.000 0.439 381 R C 0.304 176.695 176.300 0.151 0.000 0.995 381 R CA -0.509 55.615 56.100 0.041 0.000 1.141 381 R CB 0.459 30.799 30.300 0.067 0.000 1.495 381 R HN 0.390 nan 8.270 nan 0.000 0.579 382 Y N 0.588 121.011 120.300 0.204 0.000 3.491 382 Y HA -0.306 4.244 4.550 -0.000 0.000 0.215 382 Y C 0.105 176.102 175.900 0.163 0.000 1.219 382 Y CA 0.346 58.552 58.100 0.176 0.000 1.485 382 Y CB -2.286 36.244 38.460 0.117 0.000 1.450 382 Y HN 0.256 nan 8.280 nan 0.000 0.603 383 E N 0.232 120.611 120.200 0.298 0.000 2.391 383 E HA 0.545 4.895 4.350 -0.000 0.000 0.255 383 E C 0.638 177.370 176.600 0.220 0.000 1.187 383 E CA -0.001 56.554 56.400 0.259 0.000 0.941 383 E CB 0.635 30.512 29.700 0.294 0.000 1.010 383 E HN 0.375 nan 8.360 nan 0.000 0.458 384 A N 1.246 124.134 122.820 0.113 0.000 2.488 384 A HA 0.151 4.471 4.320 -0.000 0.000 0.249 384 A C -0.032 177.444 177.584 -0.180 0.000 1.083 384 A CA -0.446 51.593 52.037 0.004 0.000 0.768 384 A CB 0.207 19.205 19.000 -0.005 0.000 1.017 384 A HN 0.333 nan 8.150 nan 0.000 0.496 385 V N 6.302 126.043 119.914 -0.288 0.000 2.446 385 V HA 0.148 4.268 4.120 -0.000 0.000 0.276 385 V C -1.480 174.322 176.094 -0.486 0.000 1.030 385 V CA -0.882 61.015 62.300 -0.672 0.000 1.033 385 V CB 0.276 31.832 31.823 -0.445 0.000 0.993 385 V HN 0.889 nan 8.190 nan 0.000 0.477 386 P HA 0.064 nan 4.420 nan 0.000 0.265 386 P C 0.068 177.263 177.300 -0.174 0.000 1.193 386 P CA 0.006 62.957 63.100 -0.249 0.000 0.765 386 P CB 0.457 32.061 31.700 -0.159 0.000 0.823 387 S N 1.387 117.031 115.700 -0.093 0.000 2.558 387 S HA 0.288 4.758 4.470 -0.000 0.000 0.291 387 S C 1.621 176.200 174.600 -0.034 0.000 1.306 387 S CA 1.118 59.284 58.200 -0.056 0.000 1.056 387 S CB -0.202 62.979 63.200 -0.030 0.000 0.836 387 S HN 0.937 nan 8.310 nan 0.000 0.504 388 G N 2.332 111.122 108.800 -0.018 0.000 2.225 388 G HA2 -0.255 3.705 3.960 -0.000 0.000 0.254 388 G HA3 -0.255 3.705 3.960 -0.000 0.000 0.254 388 G C 0.213 175.128 174.900 0.024 0.000 0.988 388 G CA 0.219 45.323 45.100 0.007 0.000 0.625 388 G HN 0.755 nan 8.290 nan 0.000 0.527 389 T N 2.449 117.002 114.554 -0.001 0.000 2.814 389 T HA 0.520 4.869 4.350 -0.000 0.000 0.297 389 T C 0.932 175.695 174.700 0.106 0.000 0.956 389 T CA 0.534 62.660 62.100 0.044 0.000 1.123 389 T CB 1.254 70.064 68.868 -0.096 0.000 0.902 389 T HN 1.125 nan 8.240 nan 0.000 0.528 390 S N 3.208 119.026 115.700 0.196 0.000 2.593 390 S HA 0.572 5.042 4.470 -0.000 0.000 0.269 390 S C 0.331 175.186 174.600 0.426 0.000 1.334 390 S CA -0.761 57.607 58.200 0.281 0.000 1.015 390 S CB 0.650 64.028 63.200 0.296 0.000 0.912 390 S HN 0.833 nan 8.310 nan 0.000 0.541 391 T N -1.377 113.399 114.554 0.370 0.000 2.883 391 T HA 0.683 5.033 4.350 -0.000 0.000 0.296 391 T C -1.256 173.397 174.700 -0.079 0.000 1.117 391 T CA -0.799 61.440 62.100 0.233 0.000 1.006 391 T CB 1.290 70.221 68.868 0.106 0.000 1.191 391 T HN 0.764 nan 8.240 nan 0.000 0.508 392 F N 2.255 121.921 119.950 -0.474 0.000 2.610 392 F HA 0.480 5.007 4.527 -0.000 0.000 0.355 392 F C -0.791 174.950 175.800 -0.098 0.000 1.140 392 F CA -1.096 56.494 58.000 -0.684 0.000 1.037 392 F CB 0.538 38.732 39.000 -1.344 0.000 1.287 392 F HN 0.817 nan 8.300 nan 0.000 0.457 393 Y N 4.016 124.033 120.300 -0.470 0.000 3.589 393 Y HA -0.185 4.365 4.550 -0.000 0.000 0.218 393 Y C 1.435 177.266 175.900 -0.116 0.000 1.234 393 Y CA 1.249 59.159 58.100 -0.316 0.000 1.576 393 Y CB -1.234 36.968 38.460 -0.430 0.000 1.487 393 Y HN 1.146 nan 8.280 nan 0.000 0.616 394 G N -1.414 107.389 108.800 0.006 0.000 2.195 394 G HA2 -0.331 3.628 3.960 -0.000 0.000 0.246 394 G HA3 -0.331 3.628 3.960 -0.000 0.000 0.246 394 G C 0.241 175.208 174.900 0.111 0.000 0.984 394 G CA 0.132 45.264 45.100 0.054 0.000 0.633 394 G HN 0.374 nan 8.290 nan 0.000 0.525 395 M N 1.600 121.294 119.600 0.156 0.000 2.188 395 M HA 0.502 4.982 4.480 -0.000 0.000 0.357 395 M C 1.068 177.542 176.300 0.291 0.000 1.204 395 M CA 0.110 55.547 55.300 0.230 0.000 1.095 395 M CB 1.378 34.128 32.600 0.251 0.000 1.604 395 M HN 0.220 nan 8.290 nan 0.000 0.464 396 G N 2.091 111.098 108.800 0.344 0.000 2.442 396 G HA2 0.131 4.090 3.960 -0.000 0.000 0.249 396 G HA3 0.131 4.090 3.960 -0.000 0.000 0.249 396 G C -1.014 174.255 174.900 0.614 0.000 1.263 396 G CA -0.277 45.073 45.100 0.416 0.000 0.846 396 G HN 0.705 nan 8.290 nan 0.000 0.555 397 Y N 2.547 123.162 120.300 0.525 0.000 2.511 397 Y HA 0.370 4.920 4.550 -0.000 0.000 0.332 397 Y C -0.264 175.824 175.900 0.314 0.000 1.177 397 Y CA -0.035 58.335 58.100 0.451 0.000 1.422 397 Y CB 0.833 39.454 38.460 0.269 0.000 1.271 397 Y HN 0.285 nan 8.280 nan 0.000 0.550 398 V N 7.868 127.416 119.914 -0.609 0.000 2.483 398 V HA 0.117 4.237 4.120 -0.000 0.000 0.297 398 V C 0.724 176.185 176.094 -1.055 0.000 1.027 398 V CA -0.707 61.200 62.300 -0.654 0.000 0.855 398 V CB 1.502 33.078 31.823 -0.412 0.000 0.995 398 V HN 0.962 nan 8.190 nan 0.000 0.424 399 E N 3.794 123.470 120.200 -0.873 0.000 2.077 399 E HA -0.106 4.244 4.350 -0.000 0.000 0.193 399 E C 0.383 176.711 176.600 -0.455 0.000 0.989 399 E CA 1.035 57.057 56.400 -0.630 0.000 0.800 399 E CB 0.257 29.825 29.700 -0.220 0.000 0.746 399 E HN 0.699 nan 8.360 nan 0.000 0.452 400 N N 1.508 120.008 118.700 -0.334 0.000 2.746 400 N HA 0.256 4.996 4.740 -0.000 0.000 0.250 400 N C -2.748 172.584 175.510 -0.297 0.000 1.146 400 N CA -1.273 51.646 53.050 -0.218 0.000 0.828 400 N CB 1.763 40.200 38.487 -0.082 0.000 1.158 400 N HN 0.025 nan 8.380 nan 0.000 0.519 401 P HA 0.006 nan 4.420 nan 0.000 0.265 401 P C 1.026 177.968 177.300 -0.597 0.000 1.193 401 P CA 0.052 62.903 63.100 -0.415 0.000 0.765 401 P CB 0.966 32.506 31.700 -0.266 0.000 0.823 402 V N 0.893 120.305 119.914 -0.836 0.000 0.489 402 V HA -0.326 3.794 4.120 -0.000 0.000 0.092 402 V C 0.281 175.711 176.094 -1.106 0.000 2.367 402 V CA 1.610 63.246 62.300 -1.106 0.000 3.630 402 V CB -2.385 28.454 31.823 -1.640 0.000 0.914 402 V HN 0.495 nan 8.190 nan 0.000 0.957 403 Y N -1.125 118.857 120.300 -0.531 0.000 2.409 403 Y HA 0.790 5.340 4.550 -0.000 0.000 0.343 403 Y C 0.467 176.259 175.900 -0.181 0.000 0.973 403 Y CA 0.040 57.955 58.100 -0.308 0.000 1.064 403 Y CB 1.953 40.260 38.460 -0.255 0.000 1.207 403 Y HN 0.149 nan 8.280 nan 0.000 0.452 404 A N 0.892 123.718 122.820 0.011 0.000 2.419 404 A HA 0.171 4.490 4.320 -0.000 0.000 0.233 404 A C -0.189 177.451 177.584 0.092 0.000 1.217 404 A CA 0.205 52.254 52.037 0.020 0.000 0.944 404 A CB 0.268 19.247 19.000 -0.035 0.000 1.025 404 A HN 0.583 nan 8.150 nan 0.000 0.524 405 D N 1.124 121.616 120.400 0.153 0.000 2.400 405 D HA 0.337 4.977 4.640 -0.000 0.000 0.272 405 D C -2.767 173.642 176.300 0.182 0.000 1.220 405 D CA -1.510 52.589 54.000 0.165 0.000 0.897 405 D CB 1.674 42.580 40.800 0.177 0.000 1.134 405 D HN 0.176 nan 8.370 nan 0.000 0.507 406 P HA 0.373 nan 4.420 nan 0.000 0.281 406 P C 0.445 177.835 177.300 0.151 0.000 1.281 406 P CA -0.489 62.700 63.100 0.147 0.000 0.811 406 P CB 0.754 32.542 31.700 0.148 0.000 1.154 407 G N 0.139 109.029 108.800 0.149 0.000 2.305 407 G HA2 0.112 4.072 3.960 -0.000 0.000 0.243 407 G HA3 0.112 4.072 3.960 -0.000 0.000 0.243 407 G C 1.259 176.285 174.900 0.209 0.000 1.288 407 G CA 0.187 45.376 45.100 0.149 0.000 0.901 407 G HN 0.529 nan 8.290 nan 0.000 0.516 408 S N 1.468 117.287 115.700 0.199 0.000 2.442 408 S HA -0.130 4.340 4.470 -0.000 0.000 0.236 408 S C 1.528 176.429 174.600 0.502 0.000 1.007 408 S CA 1.129 59.518 58.200 0.315 0.000 0.965 408 S CB 0.001 63.367 63.200 0.277 0.000 0.773 408 S HN 0.515 nan 8.310 nan 0.000 0.504 409 N N 1.161 120.105 118.700 0.407 0.000 2.275 409 N HA 0.155 4.895 4.740 -0.000 0.000 0.236 409 N C 0.946 176.802 175.510 0.577 0.000 1.154 409 N CA 0.635 53.972 53.050 0.479 0.000 0.866 409 N CB 0.386 38.973 38.487 0.167 0.000 1.093 409 N HN 0.615 nan 8.380 nan 0.000 0.515 410 T N -3.931 110.913 114.554 0.483 0.000 3.060 410 T HA 0.084 4.434 4.350 -0.000 0.000 0.249 410 T C 0.271 175.244 174.700 0.456 0.000 1.079 410 T CA -0.355 62.007 62.100 0.436 0.000 1.013 410 T CB -0.136 68.920 68.868 0.314 0.000 0.975 410 T HN 0.194 nan 8.240 nan 0.000 0.518 411 W N 1.670 123.137 121.300 0.279 0.000 2.361 411 W HA 0.545 5.205 4.660 -0.000 0.000 0.309 411 W C 0.505 177.199 176.519 0.292 0.000 1.122 411 W CA -3.125 54.362 57.345 0.237 0.000 1.208 411 W CB 0.719 30.278 29.460 0.164 0.000 1.246 411 W HN 0.053 nan 8.180 nan 0.000 0.490 412 F N 4.876 124.715 119.950 -0.184 0.000 2.269 412 F HA -0.006 4.521 4.527 -0.000 0.000 0.301 412 F C 1.947 177.407 175.800 -0.568 0.000 1.082 412 F CA 2.334 60.205 58.000 -0.215 0.000 1.360 412 F CB -0.591 38.325 39.000 -0.140 0.000 1.041 412 F HN 0.513 nan 8.300 nan 0.000 0.512 413 G N 0.853 108.567 108.800 -1.811 0.000 2.503 413 G HA2 -0.322 3.637 3.960 -0.000 0.000 0.221 413 G HA3 -0.322 3.637 3.960 -0.000 0.000 0.221 413 G C 1.592 175.648 174.900 -1.407 0.000 1.131 413 G CA 1.232 44.943 45.100 -2.315 0.000 0.756 413 G HN 0.311 nan 8.290 nan 0.000 0.572 414 M N 0.254 119.413 119.600 -0.735 0.000 2.159 414 M HA -0.064 4.416 4.480 -0.000 0.000 0.263 414 M C 2.698 179.018 176.300 0.033 0.000 1.063 414 M CA 0.979 56.185 55.300 -0.156 0.000 1.110 414 M CB -1.011 31.648 32.600 0.100 0.000 1.374 414 M HN 0.264 nan 8.290 nan 0.000 0.411 415 Q N 0.144 119.993 119.800 0.082 0.000 2.030 415 Q HA -0.132 4.208 4.340 -0.000 0.000 0.204 415 Q C 2.290 178.369 176.000 0.133 0.000 0.986 415 Q CA 2.151 58.141 55.803 0.310 0.000 0.843 415 Q CB -1.179 27.726 28.738 0.279 0.000 0.904 415 Q HN 0.622 nan 8.270 nan 0.000 0.420 416 V N -2.904 116.946 119.914 -0.108 0.000 2.379 416 V HA -0.113 4.006 4.120 -0.000 0.000 0.245 416 V C 2.035 178.262 176.094 0.222 0.000 1.044 416 V CA 1.178 63.523 62.300 0.075 0.000 1.036 416 V CB -1.084 30.797 31.823 0.098 0.000 0.664 416 V HN 0.173 nan 8.190 nan 0.000 0.453 417 W N 1.096 122.409 121.300 0.021 0.000 2.335 417 W HA -0.101 4.559 4.660 -0.000 0.000 0.311 417 W C 3.223 179.780 176.519 0.064 0.000 1.213 417 W CA 1.892 59.281 57.345 0.074 0.000 1.274 417 W CB -1.297 28.172 29.460 0.016 0.000 1.148 417 W HN 0.399 nan 8.180 nan 0.000 0.498 418 S N -0.911 114.970 115.700 0.302 0.000 2.377 418 S HA -0.098 4.372 4.470 -0.000 0.000 0.223 418 S C 1.889 176.617 174.600 0.214 0.000 1.030 418 S CA 1.112 59.475 58.200 0.271 0.000 0.970 418 S CB -0.269 63.089 63.200 0.263 0.000 0.830 418 S HN -0.101 nan 8.310 nan 0.000 0.473 419 M N 1.548 121.165 119.600 0.029 0.000 2.374 419 M HA 0.017 4.496 4.480 -0.000 0.000 0.264 419 M C 2.144 178.345 176.300 -0.164 0.000 1.067 419 M CA 0.956 56.078 55.300 -0.298 0.000 1.103 419 M CB -1.346 30.617 32.600 -1.062 0.000 1.402 419 M HN 0.432 nan 8.290 nan 0.000 0.444 420 Q N 1.124 120.933 119.800 0.015 0.000 2.135 420 Q HA -0.172 4.168 4.340 -0.000 0.000 0.204 420 Q C 1.913 177.937 176.000 0.041 0.000 0.981 420 Q CA 1.645 57.520 55.803 0.120 0.000 0.856 420 Q CB -0.080 28.824 28.738 0.276 0.000 0.902 420 Q HN 0.479 nan 8.270 nan 0.000 0.425 421 R N -0.784 119.741 120.500 0.042 0.000 2.115 421 R HA -0.041 4.299 4.340 -0.000 0.000 0.226 421 R C 2.415 178.725 176.300 0.017 0.000 1.100 421 R CA 1.143 57.257 56.100 0.024 0.000 0.980 421 R CB -0.133 30.229 30.300 0.103 0.000 0.875 421 R HN 0.069 nan 8.270 nan 0.000 0.445 422 V N 0.913 120.797 119.914 -0.049 0.000 2.427 422 V HA -0.187 3.933 4.120 -0.000 0.000 0.248 422 V C 2.362 178.463 176.094 0.012 0.000 1.051 422 V CA 1.888 64.121 62.300 -0.110 0.000 1.048 422 V CB -0.609 31.011 31.823 -0.339 0.000 0.666 422 V HN 0.393 nan 8.190 nan 0.000 0.456 423 A N -0.403 122.440 122.820 0.039 0.000 1.902 423 A HA -0.223 4.097 4.320 -0.000 0.000 0.217 423 A C 2.202 179.857 177.584 0.117 0.000 1.181 423 A CA 1.769 53.930 52.037 0.207 0.000 0.623 423 A CB -0.412 18.748 19.000 0.266 0.000 0.818 423 A HN 0.599 nan 8.150 nan 0.000 0.443 424 E N -0.808 119.273 120.200 -0.197 0.000 2.077 424 E HA -0.180 4.170 4.350 -0.000 0.000 0.193 424 E C 1.975 178.585 176.600 0.016 0.000 0.989 424 E CA 1.211 57.343 56.400 -0.447 0.000 0.800 424 E CB -0.252 28.940 29.700 -0.846 0.000 0.746 424 E HN 0.514 nan 8.360 nan 0.000 0.452 425 L N 0.537 121.847 121.223 0.146 0.000 2.046 425 L HA -0.219 4.121 4.340 -0.000 0.000 0.208 425 L C 2.333 179.216 176.870 0.022 0.000 1.077 425 L CA 1.684 56.584 54.840 0.100 0.000 0.747 425 L CB -0.631 41.459 42.059 0.053 0.000 0.896 425 L HN 0.139 nan 8.230 nan 0.000 0.432 426 Y N -1.062 119.241 120.300 0.006 0.000 2.181 426 Y HA -0.317 4.233 4.550 -0.000 0.000 0.288 426 Y C 2.484 178.431 175.900 0.078 0.000 1.146 426 Y CA 1.927 60.051 58.100 0.041 0.000 1.164 426 Y CB -0.913 37.619 38.460 0.120 0.000 0.982 426 Y HN 0.431 nan 8.280 nan 0.000 0.515 427 Y N 1.029 121.273 120.300 -0.093 0.000 2.181 427 Y HA -0.156 4.394 4.550 -0.000 0.000 0.288 427 Y C 2.135 177.979 175.900 -0.093 0.000 1.146 427 Y CA 2.130 60.162 58.100 -0.114 0.000 1.164 427 Y CB -0.266 38.298 38.460 0.174 0.000 0.982 427 Y HN -0.087 nan 8.280 nan 0.000 0.515 428 K N -0.635 119.687 120.400 -0.131 0.000 2.167 428 K HA -0.033 4.287 4.320 -0.000 0.000 0.203 428 K C 1.945 178.328 176.600 -0.363 0.000 1.052 428 K CA 1.725 57.855 56.287 -0.262 0.000 0.956 428 K CB -0.520 31.831 32.500 -0.249 0.000 0.735 428 K HN 0.586 nan 8.250 nan 0.000 0.451 429 T N -4.623 109.707 114.554 -0.373 0.000 2.959 429 T HA 0.213 4.563 4.350 -0.000 0.000 0.254 429 T C 1.275 175.882 174.700 -0.156 0.000 1.003 429 T CA 0.686 62.615 62.100 -0.286 0.000 0.950 429 T CB 0.589 69.225 68.868 -0.386 0.000 1.090 429 T HN 0.224 nan 8.240 nan 0.000 0.503 430 G N 2.095 110.802 108.800 -0.155 0.000 2.153 430 G HA2 -0.256 3.704 3.960 -0.000 0.000 0.252 430 G HA3 -0.256 3.704 3.960 -0.000 0.000 0.252 430 G C -0.218 174.777 174.900 0.158 0.000 0.994 430 G CA 0.240 45.311 45.100 -0.048 0.000 0.698 430 G HN 0.761 nan 8.290 nan 0.000 0.521 431 D N 0.230 120.708 120.400 0.130 0.000 2.586 431 D HA 0.267 4.907 4.640 -0.000 0.000 0.234 431 D C 1.697 178.090 176.300 0.154 0.000 1.132 431 D CA 0.700 54.767 54.000 0.112 0.000 0.860 431 D CB 0.695 41.527 40.800 0.054 0.000 1.159 431 D HN 0.447 nan 8.370 nan 0.000 0.490 432 A N 5.616 128.501 122.820 0.109 0.000 1.933 432 A HA -0.202 4.118 4.320 -0.000 0.000 0.218 432 A C 2.176 179.792 177.584 0.053 0.000 1.175 432 A CA 1.148 53.239 52.037 0.090 0.000 0.628 432 A CB -0.071 18.979 19.000 0.084 0.000 0.814 432 A HN 0.704 nan 8.150 nan 0.000 0.444 433 R N -0.459 120.074 120.500 0.055 0.000 2.081 433 R HA -0.041 4.299 4.340 -0.000 0.000 0.235 433 R C 2.475 178.759 176.300 -0.026 0.000 1.131 433 R CA 1.220 57.343 56.100 0.039 0.000 0.960 433 R CB -0.452 29.888 30.300 0.067 0.000 0.856 433 R HN 0.501 nan 8.270 nan 0.000 0.436 434 A N 1.441 124.241 122.820 -0.033 0.000 1.898 434 A HA -0.193 4.127 4.320 -0.000 0.000 0.216 434 A C 2.061 179.497 177.584 -0.246 0.000 1.181 434 A CA 1.399 53.373 52.037 -0.106 0.000 0.620 434 A CB -0.372 18.631 19.000 0.005 0.000 0.819 434 A HN 0.219 nan 8.150 nan 0.000 0.442 435 K N -0.103 120.106 120.400 -0.318 0.000 2.032 435 K HA -0.218 4.101 4.320 -0.000 0.000 0.209 435 K C 2.191 178.674 176.600 -0.195 0.000 1.048 435 K CA 1.932 57.917 56.287 -0.503 0.000 0.927 435 K CB -0.213 32.140 32.500 -0.246 0.000 0.712 435 K HN 0.425 nan 8.250 nan 0.000 0.441 436 K N 0.596 120.944 120.400 -0.086 0.000 2.063 436 K HA -0.151 4.169 4.320 -0.000 0.000 0.208 436 K C 2.177 178.741 176.600 -0.061 0.000 1.048 436 K CA 1.417 57.688 56.287 -0.028 0.000 0.928 436 K CB -0.070 32.437 32.500 0.012 0.000 0.713 436 K HN 0.150 nan 8.250 nan 0.000 0.442 437 L N 0.582 121.736 121.223 -0.116 0.000 2.027 437 L HA -0.187 4.153 4.340 -0.000 0.000 0.206 437 L C 2.382 179.201 176.870 -0.086 0.000 1.074 437 L CA 1.032 55.790 54.840 -0.136 0.000 0.745 437 L CB -0.301 41.634 42.059 -0.206 0.000 0.898 437 L HN 0.218 nan 8.230 nan 0.000 0.433 438 L N -0.635 120.495 121.223 -0.155 0.000 2.056 438 L HA -0.224 4.116 4.340 -0.000 0.000 0.207 438 L C 2.246 178.985 176.870 -0.217 0.000 1.078 438 L CA 0.981 55.700 54.840 -0.202 0.000 0.749 438 L CB -0.589 41.277 42.059 -0.322 0.000 0.901 438 L HN 0.279 nan 8.230 nan 0.000 0.433 439 D N 0.045 120.396 120.400 -0.081 0.000 2.123 439 D HA -0.228 4.412 4.640 -0.000 0.000 0.196 439 D C 2.114 178.463 176.300 0.082 0.000 0.992 439 D CA 1.329 55.367 54.000 0.063 0.000 0.833 439 D CB 0.017 40.896 40.800 0.131 0.000 0.954 439 D HN 0.237 nan 8.370 nan 0.000 0.455 440 K N -0.818 119.638 120.400 0.093 0.000 2.076 440 K HA -0.114 4.206 4.320 -0.000 0.000 0.204 440 K C 2.146 178.865 176.600 0.197 0.000 1.051 440 K CA 0.566 56.934 56.287 0.135 0.000 0.949 440 K CB -0.138 32.436 32.500 0.123 0.000 0.726 440 K HN 0.125 nan 8.250 nan 0.000 0.443 441 W N 1.158 122.469 121.300 0.018 0.000 2.355 441 W HA -0.145 4.514 4.660 -0.000 0.000 0.309 441 W C 1.890 178.517 176.519 0.180 0.000 1.206 441 W CA 2.247 59.662 57.345 0.116 0.000 1.284 441 W CB -0.311 29.175 29.460 0.043 0.000 1.145 441 W HN 0.156 nan 8.180 nan 0.000 0.502 442 A N 0.198 123.162 122.820 0.240 0.000 1.972 442 A HA -0.207 4.113 4.320 -0.000 0.000 0.219 442 A C 1.995 179.573 177.584 -0.011 0.000 1.169 442 A CA 1.889 53.944 52.037 0.031 0.000 0.635 442 A CB -0.807 18.097 19.000 -0.161 0.000 0.810 442 A HN 0.402 nan 8.150 nan 0.000 0.446 443 K N -1.697 118.738 120.400 0.059 0.000 2.103 443 K HA -0.175 4.144 4.320 -0.000 0.000 0.204 443 K C 1.804 178.426 176.600 0.036 0.000 1.052 443 K CA 1.379 57.708 56.287 0.069 0.000 0.945 443 K CB -0.287 32.278 32.500 0.109 0.000 0.722 443 K HN 0.661 nan 8.250 nan 0.000 0.443 444 W N 1.404 122.620 121.300 -0.139 0.000 2.354 444 W HA -0.222 4.438 4.660 -0.000 0.000 0.315 444 W C 1.665 178.034 176.519 -0.250 0.000 1.206 444 W CA 1.244 58.481 57.345 -0.181 0.000 1.290 444 W CB -0.534 28.796 29.460 -0.216 0.000 1.152 444 W HN 0.092 nan 8.180 nan 0.000 0.489 445 I N 1.799 121.950 120.570 -0.698 0.000 2.394 445 I HA -0.243 3.926 4.170 -0.000 0.000 0.251 445 I C 1.863 177.659 176.117 -0.535 0.000 1.136 445 I CA 1.659 62.380 61.300 -0.965 0.000 1.425 445 I CB -0.847 36.566 38.000 -0.979 0.000 1.079 445 I HN 0.004 nan 8.210 nan 0.000 0.425 446 N N 0.734 119.254 118.700 -0.300 0.000 2.381 446 N HA -0.051 4.689 4.740 -0.000 0.000 0.182 446 N C 1.731 177.147 175.510 -0.156 0.000 1.025 446 N CA 1.257 54.219 53.050 -0.146 0.000 0.888 446 N CB -0.404 38.065 38.487 -0.029 0.000 0.965 446 N HN 0.530 nan 8.380 nan 0.000 0.438 447 G N -0.272 108.396 108.800 -0.221 0.000 2.985 447 G HA2 -0.040 3.920 3.960 -0.000 0.000 0.209 447 G HA3 -0.040 3.920 3.960 -0.000 0.000 0.209 447 G C 1.053 175.809 174.900 -0.240 0.000 1.165 447 G CA 0.035 45.027 45.100 -0.180 0.000 0.776 447 G HN 0.149 nan 8.290 nan 0.000 0.541 448 E N 0.038 120.019 120.200 -0.366 0.000 2.526 448 E HA 0.212 4.562 4.350 -0.000 0.000 0.208 448 E C 0.265 176.709 176.600 -0.259 0.000 0.997 448 E CA -0.225 55.978 56.400 -0.329 0.000 0.961 448 E CB 0.902 30.251 29.700 -0.585 0.000 1.030 448 E HN 0.398 nan 8.360 nan 0.000 0.483 449 I N 1.806 122.216 120.570 -0.266 0.000 2.325 449 I HA 0.159 4.329 4.170 -0.000 0.000 0.291 449 I C 0.038 175.955 176.117 -0.333 0.000 1.019 449 I CA -0.223 60.894 61.300 -0.306 0.000 1.302 449 I CB 0.721 38.550 38.000 -0.284 0.000 1.401 449 I HN -0.404 nan 8.210 nan 0.000 0.485 450 K N 6.722 126.885 120.400 -0.394 0.000 2.394 450 K HA 0.499 4.819 4.320 -0.000 0.000 0.260 450 K C -1.257 175.144 176.600 -0.333 0.000 0.967 450 K CA -0.407 55.696 56.287 -0.306 0.000 0.855 450 K CB 1.501 33.830 32.500 -0.285 0.000 1.101 450 K HN 0.254 nan 8.250 nan 0.000 0.433 451 F N 1.843 121.809 119.950 0.026 0.000 2.408 451 F HA 0.319 4.846 4.527 -0.000 0.000 0.344 451 F C 0.748 176.569 175.800 0.034 0.000 1.112 451 F CA -0.767 57.276 58.000 0.072 0.000 1.096 451 F CB 0.935 39.962 39.000 0.044 0.000 1.129 451 F HN 0.388 nan 8.300 nan 0.000 0.486 452 N N 1.270 120.096 118.700 0.210 0.000 2.489 452 N HA 0.346 5.086 4.740 -0.000 0.000 0.284 452 N C 0.788 176.360 175.510 0.104 0.000 1.158 452 N CA -0.145 52.968 53.050 0.105 0.000 0.965 452 N CB 1.623 40.142 38.487 0.053 0.000 1.195 452 N HN 0.689 nan 8.380 nan 0.000 0.506 453 A N 0.504 123.357 122.820 0.054 0.000 2.024 453 A HA -0.189 4.131 4.320 -0.000 0.000 0.220 453 A C 1.132 178.736 177.584 0.033 0.000 1.164 453 A CA 1.680 53.739 52.037 0.038 0.000 0.643 453 A CB -0.389 18.620 19.000 0.016 0.000 0.806 453 A HN 0.762 nan 8.150 nan 0.000 0.451 454 D N -2.273 118.146 120.400 0.031 0.000 2.328 454 D HA 0.273 4.912 4.640 -0.000 0.000 0.226 454 D C 1.141 177.460 176.300 0.032 0.000 1.066 454 D CA 0.877 54.887 54.000 0.015 0.000 0.861 454 D CB -0.534 40.261 40.800 -0.009 0.000 0.912 454 D HN 0.742 nan 8.370 nan 0.000 0.521 455 G N 0.165 109.016 108.800 0.085 0.000 2.195 455 G HA2 -0.280 3.680 3.960 -0.000 0.000 0.246 455 G HA3 -0.280 3.680 3.960 -0.000 0.000 0.246 455 G C 0.559 175.602 174.900 0.239 0.000 0.984 455 G CA 0.528 45.710 45.100 0.137 0.000 0.633 455 G HN 0.775 nan 8.290 nan 0.000 0.525 456 T N -0.767 113.900 114.554 0.188 0.000 2.824 456 T HA 0.790 5.140 4.350 -0.000 0.000 0.277 456 T C 0.004 174.895 174.700 0.319 0.000 0.975 456 T CA 0.135 62.382 62.100 0.246 0.000 0.966 456 T CB 1.905 70.817 68.868 0.073 0.000 1.054 456 T HN 1.573 nan 8.240 nan 0.000 0.533 457 F N -1.980 118.043 119.950 0.122 0.000 2.685 457 F HA 0.766 5.293 4.527 -0.000 0.000 0.315 457 F C -1.238 174.484 175.800 -0.129 0.000 1.126 457 F CA -1.317 56.634 58.000 -0.082 0.000 0.950 457 F CB 1.587 40.455 39.000 -0.221 0.000 1.360 457 F HN 0.639 nan 8.300 nan 0.000 0.469 458 Q N 1.799 121.534 119.800 -0.108 0.000 2.345 458 Q HA 0.754 5.094 4.340 -0.000 0.000 0.275 458 Q C -1.290 174.703 176.000 -0.012 0.000 1.063 458 Q CA -0.993 54.735 55.803 -0.125 0.000 0.819 458 Q CB 3.578 32.243 28.738 -0.122 0.000 1.356 458 Q HN 0.805 nan 8.270 nan 0.000 0.418 459 I N -2.608 117.965 120.570 0.005 0.000 3.145 459 I HA 0.711 4.881 4.170 -0.000 0.000 0.313 459 I C -2.736 173.229 176.117 -0.253 0.000 1.122 459 I CA -3.179 58.046 61.300 -0.126 0.000 0.987 459 I CB 2.025 39.923 38.000 -0.169 0.000 1.236 459 I HN 0.284 nan 8.210 nan 0.000 0.453 460 P HA 0.059 nan 4.420 nan 0.000 0.266 460 P C -0.215 176.800 177.300 -0.475 0.000 1.195 460 P CA 0.251 62.876 63.100 -0.792 0.000 0.768 460 P CB 1.032 32.174 31.700 -0.931 0.000 0.838 461 S N 1.164 116.714 115.700 -0.250 0.000 3.066 461 S HA 0.143 4.613 4.470 -0.000 0.000 0.235 461 S C 0.318 174.998 174.600 0.134 0.000 0.995 461 S CA 0.530 58.739 58.200 0.014 0.000 0.835 461 S CB 0.011 63.230 63.200 0.030 0.000 0.814 461 S HN 0.426 nan 8.310 nan 0.000 0.594 462 T N 3.385 117.971 114.554 0.054 0.000 2.823 462 T HA 0.681 5.031 4.350 -0.000 0.000 0.279 462 T C -0.341 174.379 174.700 0.034 0.000 0.998 462 T CA -0.468 61.702 62.100 0.116 0.000 0.994 462 T CB 1.200 70.127 68.868 0.099 0.000 0.960 462 T HN 0.514 nan 8.240 nan 0.000 0.448 463 I N -0.283 120.342 120.570 0.091 0.000 2.892 463 I HA 0.897 5.067 4.170 -0.000 0.000 0.306 463 I C -1.160 174.912 176.117 -0.076 0.000 1.078 463 I CA -0.995 60.283 61.300 -0.036 0.000 1.032 463 I CB 2.536 40.518 38.000 -0.030 0.000 1.229 463 I HN 0.357 nan 8.210 nan 0.000 0.435 464 D N 1.896 122.124 120.400 -0.288 0.000 2.531 464 D HA 0.626 5.266 4.640 -0.000 0.000 0.244 464 D C -2.022 173.941 176.300 -0.561 0.000 1.090 464 D CA -0.201 53.676 54.000 -0.206 0.000 0.989 464 D CB 2.171 42.941 40.800 -0.050 0.000 1.433 464 D HN 0.583 nan 8.370 nan 0.000 0.492 465 W N 0.192 121.528 121.300 0.060 0.000 2.950 465 W HA 0.577 5.237 4.660 -0.000 0.000 0.340 465 W C -0.467 176.090 176.519 0.063 0.000 1.139 465 W CA -0.630 56.747 57.345 0.054 0.000 1.188 465 W CB 1.677 31.169 29.460 0.053 0.000 1.426 465 W HN 0.107 nan 8.180 nan 0.000 0.531 466 E N 0.802 121.184 120.200 0.303 0.000 2.308 466 E HA 0.557 4.907 4.350 -0.000 0.000 0.275 466 E C 0.224 176.933 176.600 0.182 0.000 0.890 466 E CA -0.091 56.437 56.400 0.213 0.000 0.754 466 E CB 2.170 31.973 29.700 0.172 0.000 1.207 466 E HN 0.700 nan 8.360 nan 0.000 0.426 467 G N 2.310 111.189 108.800 0.132 0.000 2.584 467 G HA2 -0.206 3.754 3.960 -0.000 0.000 0.229 467 G HA3 -0.206 3.754 3.960 -0.000 0.000 0.229 467 G C -0.897 173.988 174.900 -0.024 0.000 1.320 467 G CA 0.033 45.162 45.100 0.048 0.000 0.891 467 G HN 0.649 nan 8.290 nan 0.000 0.573 468 Q N -1.256 118.434 119.800 -0.183 0.000 2.482 468 Q HA 0.724 5.064 4.340 -0.000 0.000 0.286 468 Q C -3.098 172.587 176.000 -0.524 0.000 1.007 468 Q CA -1.837 53.665 55.803 -0.503 0.000 0.801 468 Q CB 2.841 31.375 28.738 -0.339 0.000 1.455 468 Q HN 0.636 nan 8.270 nan 0.000 0.398 469 P HA 0.105 nan 4.420 nan 0.000 0.274 469 P C -0.849 176.328 177.300 -0.206 0.000 1.246 469 P CA -0.129 62.627 63.100 -0.574 0.000 0.795 469 P CB 0.550 31.593 31.700 -1.095 0.000 1.006 470 D N 0.170 120.559 120.400 -0.018 0.000 2.341 470 D HA 0.094 4.734 4.640 -0.000 0.000 0.245 470 D C 0.237 176.785 176.300 0.413 0.000 1.106 470 D CA 0.388 54.467 54.000 0.131 0.000 0.905 470 D CB 0.068 40.921 40.800 0.089 0.000 1.202 470 D HN 0.198 nan 8.370 nan 0.000 0.426 471 T N 2.161 116.916 114.554 0.335 0.000 2.905 471 T HA -0.117 4.233 4.350 -0.000 0.000 0.299 471 T C 0.291 175.209 174.700 0.362 0.000 1.024 471 T CA -0.013 62.312 62.100 0.374 0.000 1.151 471 T CB 0.225 69.190 68.868 0.162 0.000 0.987 471 T HN 0.242 nan 8.240 nan 0.000 0.535 472 W N 5.132 126.467 121.300 0.059 0.000 2.253 472 W HA 0.138 4.797 4.660 -0.000 0.000 0.322 472 W C 0.111 176.541 176.519 -0.148 0.000 1.342 472 W CA -0.411 56.916 57.345 -0.030 0.000 1.218 472 W CB 0.287 29.582 29.460 -0.275 0.000 1.205 472 W HN 0.514 nan 8.180 nan 0.000 0.551 473 N N 8.332 126.606 118.700 -0.711 0.000 2.576 473 N HA 0.121 4.860 4.740 -0.000 0.000 0.269 473 N C -1.580 173.364 175.510 -0.942 0.000 1.058 473 N CA -1.513 51.160 53.050 -0.629 0.000 0.860 473 N CB 1.907 40.180 38.487 -0.357 0.000 1.249 473 N HN 0.153 nan 8.380 nan 0.000 0.525 474 P HA -0.178 nan 4.420 nan 0.000 0.217 474 P C 1.138 178.269 177.300 -0.281 0.000 1.148 474 P CA 1.642 64.465 63.100 -0.462 0.000 0.834 474 P CB 0.014 31.671 31.700 -0.071 0.000 0.783 475 T N -2.916 111.487 114.554 -0.251 0.000 3.067 475 T HA -0.084 4.266 4.350 -0.000 0.000 0.261 475 T C 1.916 176.521 174.700 -0.159 0.000 1.110 475 T CA 0.816 62.825 62.100 -0.151 0.000 1.113 475 T CB -0.570 68.230 68.868 -0.113 0.000 0.917 475 T HN 0.356 nan 8.240 nan 0.000 0.499 476 Q N 0.890 120.542 119.800 -0.246 0.000 2.396 476 Q HA 0.494 4.834 4.340 -0.000 0.000 0.220 476 Q C 1.397 177.276 176.000 -0.201 0.000 0.900 476 Q CA 0.290 55.977 55.803 -0.193 0.000 0.925 476 Q CB -0.211 28.417 28.738 -0.184 0.000 1.065 476 Q HN 0.533 nan 8.270 nan 0.000 0.535 477 G N 0.980 109.538 108.800 -0.403 0.000 2.645 477 G HA2 -0.378 3.582 3.960 -0.000 0.000 0.239 477 G HA3 -0.378 3.582 3.960 -0.000 0.000 0.239 477 G C -0.897 173.963 174.900 -0.067 0.000 1.331 477 G CA -0.183 44.735 45.100 -0.303 0.000 0.890 477 G HN 0.429 nan 8.290 nan 0.000 0.572 478 Y N 1.847 122.255 120.300 0.179 0.000 2.721 478 Y HA 0.348 4.898 4.550 -0.000 0.000 0.329 478 Y C 2.180 178.151 175.900 0.119 0.000 1.211 478 Y CA 1.188 59.453 58.100 0.276 0.000 1.512 478 Y CB 0.816 39.435 38.460 0.265 0.000 1.249 478 Y HN 0.955 nan 8.280 nan 0.000 0.549 479 T N 0.815 115.270 114.554 -0.166 0.000 3.060 479 T HA 0.293 4.643 4.350 -0.000 0.000 0.249 479 T C 1.389 175.802 174.700 -0.479 0.000 1.079 479 T CA 0.433 62.389 62.100 -0.240 0.000 1.013 479 T CB -0.178 68.618 68.868 -0.120 0.000 0.975 479 T HN 1.221 nan 8.240 nan 0.000 0.518 480 G N 1.904 110.003 108.800 -1.169 0.000 2.213 480 G HA2 -0.285 3.675 3.960 -0.000 0.000 0.236 480 G HA3 -0.285 3.675 3.960 -0.000 0.000 0.236 480 G C 0.224 174.771 174.900 -0.588 0.000 0.991 480 G CA -0.159 44.337 45.100 -1.006 0.000 0.629 480 G HN 0.571 nan 8.290 nan 0.000 0.517 481 N N -0.713 117.725 118.700 -0.438 0.000 2.669 481 N HA -0.204 4.535 4.740 -0.000 0.000 0.266 481 N C 1.437 176.812 175.510 -0.226 0.000 1.024 481 N CA 1.590 54.502 53.050 -0.230 0.000 0.766 481 N CB -1.233 37.172 38.487 -0.137 0.000 0.898 481 N HN 1.548 nan 8.380 nan 0.000 0.548 482 A N 0.232 122.940 122.820 -0.187 0.000 2.070 482 A HA -0.126 4.194 4.320 -0.000 0.000 0.220 482 A C 1.734 179.193 177.584 -0.209 0.000 1.159 482 A CA 1.217 53.169 52.037 -0.143 0.000 0.656 482 A CB 0.051 19.012 19.000 -0.065 0.000 0.800 482 A HN 0.456 nan 8.150 nan 0.000 0.453 483 N N -1.044 117.524 118.700 -0.220 0.000 2.280 483 N HA 0.146 4.886 4.740 -0.000 0.000 0.192 483 N C -0.383 174.929 175.510 -0.329 0.000 1.109 483 N CA 0.052 52.983 53.050 -0.200 0.000 0.855 483 N CB 0.342 38.777 38.487 -0.086 0.000 0.974 483 N HN 0.406 nan 8.380 nan 0.000 0.482 484 L N 2.118 123.065 121.223 -0.459 0.000 2.280 484 L HA 0.329 4.668 4.340 -0.000 0.000 0.287 484 L C -0.947 175.655 176.870 -0.447 0.000 1.023 484 L CA -0.444 54.192 54.840 -0.340 0.000 0.819 484 L CB 0.404 42.291 42.059 -0.286 0.000 1.212 484 L HN 0.083 nan 8.230 nan 0.000 0.420 485 H N 3.585 122.693 119.070 0.062 0.000 2.690 485 H HA 0.529 5.085 4.556 -0.000 0.000 0.368 485 H C -0.951 174.337 175.328 -0.067 0.000 1.150 485 H CA -0.642 55.407 56.048 0.001 0.000 1.174 485 H CB 2.524 32.273 29.762 -0.021 0.000 1.684 485 H HN 0.445 nan 8.280 nan 0.000 0.538 486 V N 2.591 122.405 119.914 -0.167 0.000 2.732 486 V HA 0.412 4.532 4.120 -0.000 0.000 0.310 486 V C -0.946 174.946 176.094 -0.336 0.000 1.053 486 V CA -0.573 61.324 62.300 -0.673 0.000 0.957 486 V CB 1.464 32.728 31.823 -0.932 0.000 1.018 486 V HN 0.563 nan 8.190 nan 0.000 0.452 487 K N 4.563 124.736 120.400 -0.378 0.000 2.507 487 K HA 0.467 4.787 4.320 -0.000 0.000 0.251 487 K C -1.324 175.172 176.600 -0.172 0.000 0.943 487 K CA -0.522 55.658 56.287 -0.179 0.000 0.794 487 K CB 1.937 34.356 32.500 -0.133 0.000 1.188 487 K HN 0.445 nan 8.250 nan 0.000 0.428 488 V N 3.733 123.582 119.914 -0.108 0.000 2.408 488 V HA 0.045 4.164 4.120 -0.000 0.000 0.267 488 V C 1.531 177.517 176.094 -0.181 0.000 1.047 488 V CA -0.229 61.953 62.300 -0.196 0.000 0.937 488 V CB 0.990 32.612 31.823 -0.335 0.000 0.999 488 V HN 0.543 nan 8.190 nan 0.000 0.472 489 V N 4.575 124.395 119.914 -0.155 0.000 2.407 489 V HA 0.013 4.132 4.120 -0.000 0.000 0.245 489 V C 0.709 176.752 176.094 -0.084 0.000 1.041 489 V CA 1.623 63.873 62.300 -0.083 0.000 1.040 489 V CB -0.491 31.311 31.823 -0.035 0.000 0.671 489 V HN 1.116 nan 8.190 nan 0.000 0.455 490 N N -2.380 116.220 118.700 -0.166 0.000 2.823 490 N HA 0.397 5.137 4.740 -0.000 0.000 0.251 490 N C -1.487 173.843 175.510 -0.300 0.000 1.392 490 N CA -0.837 52.148 53.050 -0.108 0.000 0.864 490 N CB 1.005 39.494 38.487 0.003 0.000 1.481 490 N HN 0.018 nan 8.380 nan 0.000 0.508 491 Y N -1.172 119.085 120.300 -0.072 0.000 2.568 491 Y HA 0.911 5.461 4.550 -0.000 0.000 0.327 491 Y C 1.081 176.927 175.900 -0.089 0.000 1.163 491 Y CA -0.176 57.858 58.100 -0.110 0.000 1.219 491 Y CB 2.019 40.395 38.460 -0.141 0.000 1.308 491 Y HN 0.957 nan 8.280 nan 0.000 0.503 492 G N -0.975 107.846 108.800 0.036 0.000 2.619 492 G HA2 0.470 4.430 3.960 -0.000 0.000 0.305 492 G HA3 0.470 4.430 3.960 -0.000 0.000 0.305 492 G C -1.388 173.447 174.900 -0.108 0.000 1.330 492 G CA -0.909 44.177 45.100 -0.023 0.000 0.789 492 G HN 0.360 nan 8.290 nan 0.000 0.487 493 T N 1.221 115.677 114.554 -0.164 0.000 3.532 493 T HA 0.262 4.612 4.350 -0.000 0.000 0.241 493 T C -0.655 173.914 174.700 -0.219 0.000 1.238 493 T CA -0.382 61.512 62.100 -0.344 0.000 1.405 493 T CB 0.296 68.834 68.868 -0.549 0.000 0.971 493 T HN 0.471 nan 8.240 nan 0.000 0.640 494 D N 1.974 122.348 120.400 -0.043 0.000 2.346 494 D HA 0.107 4.747 4.640 -0.000 0.000 0.260 494 D C 1.247 177.561 176.300 0.023 0.000 1.252 494 D CA -0.201 53.820 54.000 0.036 0.000 0.895 494 D CB 0.781 41.704 40.800 0.205 0.000 1.097 494 D HN 0.338 nan 8.370 nan 0.000 0.489 495 L N 3.430 124.600 121.223 -0.089 0.000 2.201 495 L HA -0.035 4.305 4.340 -0.000 0.000 0.212 495 L C 2.456 179.313 176.870 -0.023 0.000 1.105 495 L CA 1.043 55.823 54.840 -0.099 0.000 0.775 495 L CB -0.275 41.634 42.059 -0.250 0.000 0.913 495 L HN 0.467 nan 8.230 nan 0.000 0.440 496 G N -0.624 108.123 108.800 -0.089 0.000 2.394 496 G HA2 -0.198 3.762 3.960 -0.000 0.000 0.214 496 G HA3 -0.198 3.762 3.960 -0.000 0.000 0.214 496 G C 1.606 176.724 174.900 0.362 0.000 1.176 496 G CA 0.811 45.858 45.100 -0.088 0.000 0.786 496 G HN 0.379 nan 8.290 nan 0.000 0.533 497 C N 1.092 120.609 119.300 0.360 0.000 2.429 497 C HA 0.159 4.618 4.460 -0.000 0.000 0.277 497 C C 3.535 178.720 174.990 0.325 0.000 1.262 497 C CA 0.836 60.035 59.018 0.302 0.000 1.733 497 C CB -0.949 26.938 27.740 0.244 0.000 2.010 497 C HN 0.550 nan 8.230 nan 0.000 0.483 498 A N 0.269 123.264 122.820 0.292 0.000 1.969 498 A HA -0.128 4.192 4.320 -0.000 0.000 0.218 498 A C 2.255 179.986 177.584 0.246 0.000 1.169 498 A CA 2.145 54.340 52.037 0.263 0.000 0.635 498 A CB -0.603 18.575 19.000 0.296 0.000 0.810 498 A HN 0.559 nan 8.150 nan 0.000 0.445 499 S N -0.635 115.238 115.700 0.288 0.000 2.371 499 S HA -0.111 4.359 4.470 -0.000 0.000 0.224 499 S C 2.312 177.114 174.600 0.336 0.000 1.029 499 S CA 1.329 59.728 58.200 0.331 0.000 0.978 499 S CB -0.280 63.150 63.200 0.384 0.000 0.833 499 S HN 0.697 nan 8.310 nan 0.000 0.466 500 S N 1.364 117.311 115.700 0.411 0.000 2.368 500 S HA -0.058 4.412 4.470 -0.000 0.000 0.224 500 S C 1.884 176.717 174.600 0.388 0.000 1.029 500 S CA 0.931 59.408 58.200 0.462 0.000 0.988 500 S CB -0.440 63.119 63.200 0.598 0.000 0.838 500 S HN 0.351 nan 8.310 nan 0.000 0.462 501 L N 2.026 123.468 121.223 0.365 0.000 2.042 501 L HA 0.088 4.427 4.340 -0.000 0.000 0.210 501 L C 2.487 179.550 176.870 0.322 0.000 1.076 501 L CA 2.199 57.271 54.840 0.387 0.000 0.749 501 L CB -1.281 41.006 42.059 0.379 0.000 0.893 501 L HN 0.328 nan 8.230 nan 0.000 0.432 502 A N -0.414 122.555 122.820 0.249 0.000 1.933 502 A HA -0.254 4.066 4.320 -0.000 0.000 0.218 502 A C 2.259 179.972 177.584 0.215 0.000 1.175 502 A CA 1.776 53.926 52.037 0.187 0.000 0.628 502 A CB -0.957 18.119 19.000 0.127 0.000 0.814 502 A HN 0.649 nan 8.150 nan 0.000 0.444 503 N N -0.150 118.698 118.700 0.246 0.000 2.058 503 N HA -0.130 4.609 4.740 -0.000 0.000 0.191 503 N C 1.728 177.456 175.510 0.363 0.000 1.037 503 N CA 2.233 55.441 53.050 0.264 0.000 0.848 503 N CB -0.625 38.037 38.487 0.291 0.000 1.021 503 N HN 0.412 nan 8.380 nan 0.000 0.422 504 T N 2.063 116.844 114.554 0.379 0.000 2.652 504 T HA -0.075 4.275 4.350 -0.000 0.000 0.267 504 T C 2.055 177.018 174.700 0.437 0.000 1.039 504 T CA 1.150 63.481 62.100 0.385 0.000 1.153 504 T CB -0.315 68.756 68.868 0.338 0.000 0.863 504 T HN 0.199 nan 8.240 nan 0.000 0.428 505 L N 0.628 122.103 121.223 0.419 0.000 2.141 505 L HA -0.095 4.245 4.340 -0.000 0.000 0.209 505 L C 2.854 179.952 176.870 0.380 0.000 1.094 505 L CA 1.055 56.151 54.840 0.427 0.000 0.763 505 L CB -0.977 41.280 42.059 0.329 0.000 0.908 505 L HN 0.318 nan 8.230 nan 0.000 0.437 506 T N -1.465 113.267 114.554 0.297 0.000 2.770 506 T HA -0.168 4.182 4.350 -0.000 0.000 0.263 506 T C 1.746 176.561 174.700 0.192 0.000 1.039 506 T CA 1.211 63.454 62.100 0.238 0.000 1.142 506 T CB -0.305 68.651 68.868 0.147 0.000 0.868 506 T HN 0.163 nan 8.240 nan 0.000 0.435 507 Y N 0.171 120.574 120.300 0.170 0.000 2.181 507 Y HA -0.129 4.421 4.550 -0.000 0.000 0.288 507 Y C 2.327 178.385 175.900 0.264 0.000 1.146 507 Y CA 1.059 59.208 58.100 0.082 0.000 1.164 507 Y CB -0.635 37.865 38.460 0.067 0.000 0.982 507 Y HN 0.275 nan 8.280 nan 0.000 0.515 508 Y N 0.042 120.593 120.300 0.419 0.000 2.181 508 Y HA -0.225 4.325 4.550 -0.000 0.000 0.288 508 Y C 2.352 178.487 175.900 0.390 0.000 1.146 508 Y CA 1.269 59.637 58.100 0.446 0.000 1.164 508 Y CB -0.730 37.960 38.460 0.383 0.000 0.982 508 Y HN 0.034 nan 8.280 nan 0.000 0.515 509 A N 0.566 123.504 122.820 0.197 0.000 1.930 509 A HA -0.050 4.270 4.320 -0.000 0.000 0.217 509 A C 2.421 180.141 177.584 0.225 0.000 1.175 509 A CA 1.692 53.804 52.037 0.126 0.000 0.627 509 A CB -1.457 17.676 19.000 0.221 0.000 0.815 509 A HN 0.612 nan 8.150 nan 0.000 0.443 510 A N -0.516 122.455 122.820 0.252 0.000 1.972 510 A HA -0.136 4.184 4.320 -0.000 0.000 0.219 510 A C 2.075 179.679 177.584 0.033 0.000 1.169 510 A CA 2.306 54.335 52.037 -0.013 0.000 0.635 510 A CB -0.286 18.564 19.000 -0.249 0.000 0.810 510 A HN 0.432 nan 8.150 nan 0.000 0.446 511 K N 0.137 120.582 120.400 0.075 0.000 2.128 511 K HA -0.005 4.315 4.320 -0.000 0.000 0.202 511 K C 2.165 178.722 176.600 -0.071 0.000 1.050 511 K CA 1.557 57.798 56.287 -0.077 0.000 0.966 511 K CB -0.221 32.062 32.500 -0.361 0.000 0.759 511 K HN 0.492 nan 8.250 nan 0.000 0.454 512 S N -1.379 114.298 115.700 -0.038 0.000 2.478 512 S HA 0.157 4.627 4.470 -0.000 0.000 0.222 512 S C 1.496 176.076 174.600 -0.033 0.000 1.008 512 S CA 0.556 58.738 58.200 -0.031 0.000 0.928 512 S CB -0.036 62.979 63.200 -0.309 0.000 0.781 512 S HN 0.482 nan 8.310 nan 0.000 0.518 513 G N 1.255 110.042 108.800 -0.022 0.000 2.159 513 G HA2 -0.274 3.686 3.960 -0.000 0.000 0.256 513 G HA3 -0.274 3.686 3.960 -0.000 0.000 0.256 513 G C -0.233 174.686 174.900 0.031 0.000 0.977 513 G CA 0.165 45.284 45.100 0.032 0.000 0.652 513 G HN 0.695 nan 8.290 nan 0.000 0.531 514 D N 0.525 120.914 120.400 -0.018 0.000 2.349 514 D HA 0.344 4.984 4.640 -0.000 0.000 0.266 514 D C 1.598 177.936 176.300 0.063 0.000 1.293 514 D CA -0.087 53.934 54.000 0.035 0.000 0.926 514 D CB 0.454 41.289 40.800 0.060 0.000 1.090 514 D HN 0.157 nan 8.370 nan 0.000 0.502 515 E N 1.977 122.210 120.200 0.054 0.000 2.110 515 E HA -0.140 4.210 4.350 -0.000 0.000 0.193 515 E C 1.589 178.206 176.600 0.028 0.000 0.988 515 E CA 1.037 57.455 56.400 0.029 0.000 0.804 515 E CB -0.017 29.697 29.700 0.023 0.000 0.745 515 E HN 0.568 nan 8.360 nan 0.000 0.458 516 T N 0.488 115.078 114.554 0.060 0.000 2.720 516 T HA -0.112 4.238 4.350 -0.000 0.000 0.268 516 T C 2.116 176.868 174.700 0.087 0.000 1.037 516 T CA 1.538 63.677 62.100 0.065 0.000 1.144 516 T CB -0.205 68.713 68.868 0.084 0.000 0.864 516 T HN 0.062 nan 8.240 nan 0.000 0.444 517 S N 0.502 116.290 115.700 0.147 0.000 2.368 517 S HA -0.053 4.417 4.470 -0.000 0.000 0.224 517 S C 2.121 176.790 174.600 0.115 0.000 1.029 517 S CA 0.809 59.131 58.200 0.202 0.000 0.988 517 S CB -0.224 63.211 63.200 0.392 0.000 0.838 517 S HN 0.385 nan 8.310 nan 0.000 0.462 518 R N 1.362 121.880 120.500 0.031 0.000 2.081 518 R HA -0.154 4.186 4.340 -0.000 0.000 0.235 518 R C 2.529 178.756 176.300 -0.121 0.000 1.131 518 R CA 1.769 57.792 56.100 -0.128 0.000 0.960 518 R CB -0.305 29.788 30.300 -0.345 0.000 0.856 518 R HN 0.664 nan 8.270 nan 0.000 0.436 519 Q N -0.725 119.023 119.800 -0.087 0.000 2.245 519 Q HA -0.071 4.268 4.340 -0.000 0.000 0.201 519 Q C 1.250 177.188 176.000 -0.103 0.000 0.955 519 Q CA 1.054 56.792 55.803 -0.108 0.000 0.870 519 Q CB -0.125 28.556 28.738 -0.094 0.000 0.945 519 Q HN 0.200 nan 8.270 nan 0.000 0.461 520 N N 1.463 120.152 118.700 -0.018 0.000 2.171 520 N HA -0.039 4.700 4.740 -0.000 0.000 0.184 520 N C 1.783 177.322 175.510 0.048 0.000 1.021 520 N CA 1.490 54.578 53.050 0.065 0.000 0.854 520 N CB -0.363 38.203 38.487 0.131 0.000 0.994 520 N HN 0.436 nan 8.380 nan 0.000 0.426 521 A N 0.934 123.762 122.820 0.014 0.000 1.858 521 A HA -0.213 4.107 4.320 -0.000 0.000 0.216 521 A C 2.158 179.631 177.584 -0.184 0.000 1.190 521 A CA 1.682 53.710 52.037 -0.015 0.000 0.617 521 A CB -0.799 18.231 19.000 0.051 0.000 0.827 521 A HN 0.410 nan 8.150 nan 0.000 0.443 522 Q N -0.349 119.253 119.800 -0.329 0.000 2.084 522 Q HA -0.199 4.141 4.340 -0.000 0.000 0.202 522 Q C 1.984 177.820 176.000 -0.273 0.000 0.978 522 Q CA 1.835 57.316 55.803 -0.537 0.000 0.844 522 Q CB -0.129 28.287 28.738 -0.537 0.000 0.898 522 Q HN 0.676 nan 8.270 nan 0.000 0.426 523 K N 0.052 120.312 120.400 -0.234 0.000 2.097 523 K HA -0.113 4.207 4.320 -0.000 0.000 0.206 523 K C 2.123 178.663 176.600 -0.099 0.000 1.049 523 K CA 1.074 57.187 56.287 -0.290 0.000 0.933 523 K CB -0.028 32.036 32.500 -0.727 0.000 0.717 523 K HN 0.244 nan 8.250 nan 0.000 0.442 524 L N 0.670 121.881 121.223 -0.019 0.000 2.027 524 L HA -0.187 4.153 4.340 -0.000 0.000 0.206 524 L C 2.256 179.106 176.870 -0.034 0.000 1.074 524 L CA 1.103 55.863 54.840 -0.133 0.000 0.745 524 L CB -0.364 41.599 42.059 -0.159 0.000 0.898 524 L HN 0.167 nan 8.230 nan 0.000 0.433 525 L N -0.580 120.660 121.223 0.027 0.000 2.046 525 L HA -0.235 4.105 4.340 -0.000 0.000 0.208 525 L C 2.229 179.286 176.870 0.312 0.000 1.077 525 L CA 1.090 56.052 54.840 0.203 0.000 0.747 525 L CB -0.635 41.432 42.059 0.013 0.000 0.896 525 L HN 0.293 nan 8.230 nan 0.000 0.432 526 D N 0.149 120.656 120.400 0.180 0.000 2.117 526 D HA -0.128 4.512 4.640 -0.000 0.000 0.198 526 D C 2.260 178.726 176.300 0.276 0.000 0.982 526 D CA 1.460 55.590 54.000 0.215 0.000 0.828 526 D CB -0.094 40.762 40.800 0.094 0.000 0.967 526 D HN 0.284 nan 8.370 nan 0.000 0.464 527 A N 0.889 123.850 122.820 0.234 0.000 1.883 527 A HA -0.201 4.119 4.320 -0.000 0.000 0.217 527 A C 2.293 180.166 177.584 0.481 0.000 1.186 527 A CA 1.594 53.839 52.037 0.346 0.000 0.624 527 A CB -0.599 18.651 19.000 0.416 0.000 0.822 527 A HN 0.154 nan 8.150 nan 0.000 0.444 528 M N -1.931 117.923 119.600 0.424 0.000 2.086 528 M HA -0.152 4.328 4.480 -0.000 0.000 0.261 528 M C 2.303 178.769 176.300 0.277 0.000 1.067 528 M CA 1.625 57.124 55.300 0.332 0.000 1.116 528 M CB -0.393 32.207 32.600 0.001 0.000 1.348 528 M HN 0.814 nan 8.290 nan 0.000 0.407 529 W N 1.921 123.369 121.300 0.247 0.000 2.355 529 W HA -0.205 4.455 4.660 -0.000 0.000 0.309 529 W C 1.705 178.307 176.519 0.139 0.000 1.206 529 W CA 1.601 59.098 57.345 0.253 0.000 1.284 529 W CB -0.480 29.144 29.460 0.274 0.000 1.145 529 W HN 0.292 nan 8.180 nan 0.000 0.502 530 N N 0.384 119.236 118.700 0.254 0.000 2.270 530 N HA -0.133 4.607 4.740 -0.000 0.000 0.181 530 N C 0.844 176.338 175.510 -0.027 0.000 1.016 530 N CA 1.593 54.701 53.050 0.097 0.000 0.870 530 N CB -0.611 37.980 38.487 0.173 0.000 0.979 530 N HN 0.461 nan 8.380 nan 0.000 0.431 531 N N -1.393 117.302 118.700 -0.008 0.000 2.197 531 N HA 0.111 4.851 4.740 -0.000 0.000 0.201 531 N C -0.071 175.146 175.510 -0.487 0.000 1.148 531 N CA -0.016 52.885 53.050 -0.249 0.000 0.883 531 N CB 0.497 38.785 38.487 -0.331 0.000 1.012 531 N HN 0.161 nan 8.380 nan 0.000 0.507 532 Y N 0.188 120.434 120.300 -0.091 0.000 2.641 532 Y HA 0.380 4.930 4.550 -0.000 0.000 0.248 532 Y C 0.302 176.092 175.900 -0.183 0.000 1.170 532 Y CA -0.559 57.462 58.100 -0.132 0.000 1.201 532 Y CB 0.509 38.889 38.460 -0.132 0.000 1.232 532 Y HN -0.167 nan 8.280 nan 0.000 0.537 533 S N 1.950 117.571 115.700 -0.131 0.000 2.576 533 S HA 0.292 4.762 4.470 -0.000 0.000 0.276 533 S C -0.157 174.357 174.600 -0.143 0.000 1.339 533 S CA -0.207 57.862 58.200 -0.217 0.000 1.039 533 S CB 0.446 63.364 63.200 -0.471 0.000 0.902 533 S HN 0.524 nan 8.310 nan 0.000 0.516 534 D N -0.468 119.878 120.400 -0.090 0.000 2.664 534 D HA 0.277 4.917 4.640 -0.000 0.000 0.292 534 D C 0.634 176.914 176.300 -0.032 0.000 1.214 534 D CA -0.698 53.279 54.000 -0.038 0.000 0.932 534 D CB 0.429 41.253 40.800 0.040 0.000 1.420 534 D HN 0.260 nan 8.370 nan 0.000 0.471 535 S N -1.232 114.453 115.700 -0.026 0.000 2.442 535 S HA -0.113 4.357 4.470 -0.000 0.000 0.236 535 S C 0.974 175.560 174.600 -0.023 0.000 1.007 535 S CA 1.271 59.451 58.200 -0.032 0.000 0.965 535 S CB -0.330 62.846 63.200 -0.040 0.000 0.773 535 S HN 0.434 nan 8.310 nan 0.000 0.504 536 K N -0.367 120.017 120.400 -0.027 0.000 2.358 536 K HA 0.382 4.702 4.320 -0.000 0.000 0.200 536 K C 1.017 177.719 176.600 0.171 0.000 1.030 536 K CA 0.291 56.570 56.287 -0.013 0.000 1.097 536 K CB 1.011 33.276 32.500 -0.391 0.000 0.862 536 K HN 0.384 nan 8.250 nan 0.000 0.534 537 G N 1.853 110.736 108.800 0.139 0.000 1.930 537 G HA2 -0.046 3.914 3.960 -0.000 0.000 0.054 537 G HA3 -0.046 3.914 3.960 -0.000 0.000 0.054 537 G C -1.312 173.638 174.900 0.085 0.000 0.902 537 G CA -0.399 44.791 45.100 0.150 0.000 1.168 537 G HN 0.163 nan 8.290 nan 0.000 0.383 538 I N -0.981 119.624 120.570 0.059 0.000 2.865 538 I HA 0.911 5.081 4.170 -0.000 0.000 0.302 538 I C -0.228 175.828 176.117 -0.102 0.000 1.140 538 I CA -0.373 60.880 61.300 -0.079 0.000 1.021 538 I CB 2.379 40.185 38.000 -0.324 0.000 1.233 538 I HN 1.467 nan 8.210 nan 0.000 0.427 539 S N 1.993 117.628 115.700 -0.108 0.000 2.615 539 S HA 0.751 5.220 4.470 -0.000 0.000 0.268 539 S C -0.907 173.667 174.600 -0.044 0.000 1.146 539 S CA -0.499 57.583 58.200 -0.196 0.000 0.818 539 S CB 1.907 64.857 63.200 -0.416 0.000 1.111 539 S HN 1.089 nan 8.310 nan 0.000 0.465 540 T N 0.006 114.512 114.554 -0.080 0.000 2.821 540 T HA 0.572 4.921 4.350 -0.000 0.000 0.306 540 T C -1.566 173.099 174.700 -0.059 0.000 1.313 540 T CA -0.424 61.682 62.100 0.009 0.000 1.012 540 T CB 1.578 70.477 68.868 0.050 0.000 1.298 540 T HN 0.940 nan 8.240 nan 0.000 0.502 541 V N 4.040 123.930 119.914 -0.040 0.000 2.488 541 V HA 0.454 4.574 4.120 -0.000 0.000 0.277 541 V C 0.310 176.369 176.094 -0.058 0.000 1.046 541 V CA -0.016 62.252 62.300 -0.055 0.000 0.986 541 V CB 0.712 32.507 31.823 -0.047 0.000 0.989 541 V HN 0.867 nan 8.190 nan 0.000 0.475 542 E N 4.436 124.594 120.200 -0.069 0.000 2.343 542 E HA 0.529 4.879 4.350 -0.000 0.000 0.270 542 E C -1.161 175.390 176.600 -0.082 0.000 0.895 542 E CA -1.028 55.331 56.400 -0.067 0.000 0.767 542 E CB 1.855 31.517 29.700 -0.064 0.000 1.248 542 E HN 0.597 nan 8.360 nan 0.000 0.440 543 Q N 1.381 121.138 119.800 -0.072 0.000 2.288 543 Q HA 0.265 4.604 4.340 -0.000 0.000 0.254 543 Q C -0.438 175.484 176.000 -0.130 0.000 0.932 543 Q CA -0.566 55.185 55.803 -0.087 0.000 0.902 543 Q CB 1.074 29.781 28.738 -0.052 0.000 1.203 543 Q HN 0.291 nan 8.270 nan 0.000 0.415 544 R N 2.108 122.478 120.500 -0.216 0.000 3.256 544 R HA 0.154 4.494 4.340 -0.000 0.000 0.263 544 R C 0.947 177.144 176.300 -0.171 0.000 1.388 544 R CA -0.211 55.654 56.100 -0.391 0.000 1.580 544 R CB 0.162 29.837 30.300 -1.043 0.000 1.255 544 R HN 0.901 nan 8.270 nan 0.000 0.640 545 G N 0.738 109.512 108.800 -0.042 0.000 2.462 545 G HA2 -0.237 3.722 3.960 -0.000 0.000 0.220 545 G HA3 -0.237 3.722 3.960 -0.000 0.000 0.220 545 G C 0.667 175.647 174.900 0.134 0.000 1.121 545 G CA 0.513 45.640 45.100 0.046 0.000 0.758 545 G HN 0.317 nan 8.290 nan 0.000 0.559 546 D N -1.117 119.359 120.400 0.125 0.000 2.339 546 D HA 0.070 4.710 4.640 -0.000 0.000 0.217 546 D C 1.398 177.555 176.300 -0.238 0.000 1.050 546 D CA -0.220 53.769 54.000 -0.018 0.000 0.856 546 D CB -0.032 40.820 40.800 0.087 0.000 0.922 546 D HN 0.250 nan 8.370 nan 0.000 0.518 547 Y N 1.483 121.713 120.300 -0.117 0.000 2.465 547 Y HA -0.186 4.364 4.550 -0.000 0.000 0.289 547 Y C 2.338 178.133 175.900 -0.175 0.000 1.150 547 Y CA 0.498 58.579 58.100 -0.032 0.000 1.293 547 Y CB -0.863 37.710 38.460 0.189 0.000 0.977 547 Y HN 0.397 nan 8.280 nan 0.000 0.556 548 H N -0.644 118.387 119.070 -0.066 0.000 2.489 548 H HA -0.072 4.484 4.556 -0.000 0.000 0.293 548 H C 1.684 176.882 175.328 -0.218 0.000 1.066 548 H CA 1.233 57.216 56.048 -0.108 0.000 1.305 548 H CB -0.377 29.325 29.762 -0.100 0.000 1.386 548 H HN 0.280 nan 8.280 nan 0.000 0.551 549 R N -0.408 119.384 120.500 -1.179 0.000 2.237 549 R HA -0.046 4.294 4.340 -0.000 0.000 0.219 549 R C 1.843 177.752 176.300 -0.651 0.000 1.080 549 R CA 0.880 56.313 56.100 -1.112 0.000 0.995 549 R CB -0.340 28.827 30.300 -1.887 0.000 0.875 549 R HN 0.217 nan 8.270 nan 0.000 0.462 550 F N 0.736 120.338 119.950 -0.580 0.000 2.126 550 F HA -0.192 4.335 4.527 -0.000 0.000 0.299 550 F C 2.004 177.907 175.800 0.172 0.000 1.096 550 F CA 1.488 59.449 58.000 -0.064 0.000 1.255 550 F CB 0.004 39.006 39.000 0.005 0.000 0.997 550 F HN -0.045 nan 8.300 nan 0.000 0.479 551 L N -0.863 120.517 121.223 0.262 0.000 2.298 551 L HA 0.005 4.345 4.340 -0.000 0.000 0.209 551 L C 1.342 178.306 176.870 0.156 0.000 1.084 551 L CA 0.977 55.952 54.840 0.226 0.000 0.816 551 L CB -0.487 41.661 42.059 0.150 0.000 0.967 551 L HN 0.135 nan 8.230 nan 0.000 0.460 552 D N -1.870 118.581 120.400 0.085 0.000 2.398 552 D HA -0.036 4.604 4.640 -0.000 0.000 0.210 552 D C 0.826 177.167 176.300 0.069 0.000 1.094 552 D CA -0.214 53.837 54.000 0.084 0.000 0.839 552 D CB 0.074 40.934 40.800 0.099 0.000 0.963 552 D HN 0.004 nan 8.370 nan 0.000 0.506 553 Q N 1.546 121.377 119.800 0.051 0.000 2.314 553 Q HA 0.178 4.517 4.340 -0.000 0.000 0.257 553 Q C -0.535 175.569 176.000 0.173 0.000 0.975 553 Q CA -0.312 55.540 55.803 0.082 0.000 0.933 553 Q CB 0.848 29.620 28.738 0.056 0.000 1.195 553 Q HN 0.276 nan 8.270 nan 0.000 0.426 554 E N 2.593 122.885 120.200 0.154 0.000 2.354 554 E HA 0.312 4.661 4.350 -0.000 0.000 0.269 554 E C -1.126 175.592 176.600 0.197 0.000 1.036 554 E CA -0.548 55.951 56.400 0.165 0.000 0.876 554 E CB 0.841 30.627 29.700 0.144 0.000 1.009 554 E HN 0.478 nan 8.360 nan 0.000 0.416 555 V N 5.595 125.620 119.914 0.186 0.000 2.398 555 V HA 0.181 4.300 4.120 -0.000 0.000 0.286 555 V C -0.181 176.012 176.094 0.165 0.000 1.026 555 V CA -0.663 61.752 62.300 0.193 0.000 0.868 555 V CB 0.762 32.679 31.823 0.157 0.000 0.982 555 V HN 0.600 nan 8.190 nan 0.000 0.443 556 F N 6.064 126.065 119.950 0.084 0.000 2.495 556 F HA 0.503 5.030 4.527 -0.000 0.000 0.365 556 F C -0.080 175.726 175.800 0.010 0.000 1.090 556 F CA 0.186 58.220 58.000 0.057 0.000 1.235 556 F CB 0.774 39.815 39.000 0.068 0.000 1.119 556 F HN 0.252 nan 8.300 nan 0.000 0.562 557 V N 7.610 126.900 119.914 -1.040 0.000 2.623 557 V HA 0.324 4.444 4.120 -0.000 0.000 0.304 557 V C -2.228 173.243 176.094 -1.040 0.000 1.054 557 V CA -1.968 59.864 62.300 -0.780 0.000 0.882 557 V CB 1.780 33.404 31.823 -0.333 0.000 1.002 557 V HN 0.653 nan 8.190 nan 0.000 0.424 558 P HA 0.120 nan 4.420 nan 0.000 0.266 558 P C -0.164 177.075 177.300 -0.103 0.000 1.193 558 P CA 0.110 63.051 63.100 -0.266 0.000 0.770 558 P CB 0.447 32.120 31.700 -0.044 0.000 0.836 559 A N 2.946 125.761 122.820 -0.008 0.000 2.548 559 A HA 0.382 4.702 4.320 -0.000 0.000 0.247 559 A C 1.616 179.235 177.584 0.058 0.000 1.067 559 A CA 0.850 52.903 52.037 0.025 0.000 0.757 559 A CB -1.504 17.528 19.000 0.053 0.000 0.996 559 A HN 0.892 nan 8.150 nan 0.000 0.504 560 G N 1.242 110.071 108.800 0.048 0.000 2.225 560 G HA2 -0.296 3.664 3.960 -0.000 0.000 0.254 560 G HA3 -0.296 3.664 3.960 -0.000 0.000 0.254 560 G C 0.145 175.077 174.900 0.054 0.000 0.988 560 G CA 0.388 45.511 45.100 0.039 0.000 0.625 560 G HN 1.229 nan 8.290 nan 0.000 0.527 561 W N 2.979 124.222 121.300 -0.095 0.000 2.311 561 W HA 0.557 5.217 4.660 -0.000 0.000 0.310 561 W C 0.765 177.211 176.519 -0.122 0.000 1.274 561 W CA 0.567 57.843 57.345 -0.114 0.000 1.215 561 W CB 0.900 30.280 29.460 -0.132 0.000 1.227 561 W HN 0.465 nan 8.180 nan 0.000 0.523 562 T N 3.199 117.543 114.554 -0.349 0.000 2.900 562 T HA 0.898 5.247 4.350 -0.000 0.000 0.295 562 T C -0.320 173.949 174.700 -0.719 0.000 1.044 562 T CA -0.527 61.421 62.100 -0.253 0.000 0.995 562 T CB 1.747 70.504 68.868 -0.184 0.000 1.072 562 T HN 0.739 nan 8.240 nan 0.000 0.473 563 G N 1.016 109.601 108.800 -0.359 0.000 2.606 563 G HA2 0.669 4.628 3.960 -0.000 0.000 0.300 563 G HA3 0.669 4.628 3.960 -0.000 0.000 0.300 563 G C -2.064 172.794 174.900 -0.069 0.000 1.360 563 G CA -1.102 43.770 45.100 -0.381 0.000 0.783 563 G HN 0.788 nan 8.290 nan 0.000 0.484 564 K N 0.141 120.526 120.400 -0.026 0.000 2.464 564 K HA 0.500 4.820 4.320 -0.000 0.000 0.253 564 K C -0.453 176.252 176.600 0.175 0.000 0.933 564 K CA -0.981 55.343 56.287 0.061 0.000 0.801 564 K CB 2.298 34.815 32.500 0.028 0.000 1.271 564 K HN 0.290 nan 8.250 nan 0.000 0.430 565 M N 1.769 121.465 119.600 0.159 0.000 2.227 565 M HA 0.173 4.653 4.480 -0.000 0.000 0.316 565 M C -1.652 174.675 176.300 0.045 0.000 1.144 565 M CA -2.203 53.191 55.300 0.156 0.000 1.121 565 M CB -0.185 32.430 32.600 0.026 0.000 1.440 565 M HN 0.272 nan 8.290 nan 0.000 0.473 566 P HA -0.167 nan 4.420 nan 0.000 0.216 566 P C 0.750 177.981 177.300 -0.115 0.000 1.150 566 P CA 1.407 64.419 63.100 -0.147 0.000 0.843 566 P CB -0.056 31.268 31.700 -0.626 0.000 0.787 567 N N -1.330 117.245 118.700 -0.208 0.000 2.461 567 N HA 0.020 4.759 4.740 -0.000 0.000 0.188 567 N C 1.243 176.683 175.510 -0.117 0.000 1.134 567 N CA 1.088 54.023 53.050 -0.191 0.000 0.878 567 N CB -0.787 37.522 38.487 -0.297 0.000 0.972 567 N HN 0.222 nan 8.380 nan 0.000 0.456 568 G N -0.311 108.451 108.800 -0.064 0.000 2.213 568 G HA2 -0.241 3.719 3.960 -0.000 0.000 0.236 568 G HA3 -0.241 3.719 3.960 -0.000 0.000 0.236 568 G C -0.583 174.296 174.900 -0.035 0.000 0.991 568 G CA 0.028 45.106 45.100 -0.038 0.000 0.629 568 G HN 0.443 nan 8.290 nan 0.000 0.517 569 D N 1.005 121.373 120.400 -0.053 0.000 2.531 569 D HA 0.325 4.965 4.640 -0.000 0.000 0.239 569 D C 0.841 177.147 176.300 0.009 0.000 1.144 569 D CA 0.311 54.291 54.000 -0.034 0.000 0.869 569 D CB 1.463 42.231 40.800 -0.053 0.000 1.160 569 D HN 0.199 nan 8.370 nan 0.000 0.484 570 V N 4.431 124.352 119.914 0.012 0.000 2.488 570 V HA 0.146 4.266 4.120 -0.000 0.000 0.277 570 V C 0.752 176.885 176.094 0.064 0.000 1.046 570 V CA -0.387 61.930 62.300 0.028 0.000 0.986 570 V CB 0.666 32.495 31.823 0.010 0.000 0.989 570 V HN 0.306 nan 8.190 nan 0.000 0.475 571 I N 7.169 127.806 120.570 0.113 0.000 2.321 571 I HA 0.550 4.720 4.170 -0.000 0.000 0.291 571 I C 0.070 176.301 176.117 0.189 0.000 0.998 571 I CA -0.147 61.257 61.300 0.174 0.000 1.227 571 I CB 0.669 38.856 38.000 0.311 0.000 1.368 571 I HN 0.748 nan 8.210 nan 0.000 0.466 572 K N 2.480 122.949 120.400 0.115 0.000 2.615 572 K HA 0.454 4.774 4.320 -0.000 0.000 0.291 572 K C -1.116 175.494 176.600 0.018 0.000 1.017 572 K CA -0.936 55.403 56.287 0.086 0.000 0.882 572 K CB 0.891 33.421 32.500 0.051 0.000 1.522 572 K HN 0.257 nan 8.250 nan 0.000 0.412 573 S N -0.003 115.684 115.700 -0.021 0.000 2.563 573 S HA 0.338 4.808 4.470 -0.000 0.000 0.294 573 S C 1.124 175.721 174.600 -0.006 0.000 1.279 573 S CA 1.131 59.294 58.200 -0.062 0.000 1.069 573 S CB 0.322 63.482 63.200 -0.066 0.000 0.828 573 S HN 1.069 nan 8.310 nan 0.000 0.497 574 G N 1.130 109.937 108.800 0.011 0.000 2.307 574 G HA2 -0.263 3.697 3.960 -0.000 0.000 0.210 574 G HA3 -0.263 3.697 3.960 -0.000 0.000 0.210 574 G C 0.234 175.171 174.900 0.061 0.000 1.005 574 G CA -0.275 44.850 45.100 0.043 0.000 0.634 574 G HN 1.456 nan 8.290 nan 0.000 0.496 575 V N -0.412 119.537 119.914 0.058 0.000 2.901 575 V HA 0.610 4.730 4.120 -0.000 0.000 0.307 575 V C 0.518 176.681 176.094 0.115 0.000 1.084 575 V CA -0.446 61.902 62.300 0.080 0.000 1.184 575 V CB 1.102 32.968 31.823 0.071 0.000 0.941 575 V HN 0.301 nan 8.190 nan 0.000 0.493 576 K N 2.187 122.673 120.400 0.144 0.000 2.210 576 K HA 0.394 4.714 4.320 -0.000 0.000 0.236 576 K C 0.466 177.223 176.600 0.261 0.000 1.016 576 K CA -0.685 55.725 56.287 0.205 0.000 0.913 576 K CB 1.057 33.686 32.500 0.215 0.000 1.141 576 K HN 0.734 nan 8.250 nan 0.000 0.462 577 F N 1.015 121.078 119.950 0.190 0.000 2.091 577 F HA -0.276 4.250 4.527 -0.000 0.000 0.299 577 F C 1.890 177.847 175.800 0.261 0.000 1.103 577 F CA 1.613 59.751 58.000 0.230 0.000 1.228 577 F CB -0.090 39.081 39.000 0.286 0.000 0.984 577 F HN 0.479 nan 8.300 nan 0.000 0.477 578 I N 0.787 121.676 120.570 0.532 0.000 2.493 578 I HA -0.232 3.938 4.170 -0.000 0.000 0.254 578 I C 1.745 177.962 176.117 0.166 0.000 1.160 578 I CA 1.470 63.022 61.300 0.419 0.000 1.445 578 I CB -0.836 37.481 38.000 0.530 0.000 1.086 578 I HN 0.124 nan 8.210 nan 0.000 0.433 579 D N 0.677 121.160 120.400 0.138 0.000 2.218 579 D HA -0.101 4.539 4.640 -0.000 0.000 0.204 579 D C 1.889 178.199 176.300 0.017 0.000 0.976 579 D CA 1.817 55.860 54.000 0.071 0.000 0.853 579 D CB -0.168 40.681 40.800 0.083 0.000 0.939 579 D HN 0.616 nan 8.370 nan 0.000 0.481 580 I N -2.800 117.767 120.570 -0.004 0.000 3.904 580 I HA 0.295 4.465 4.170 -0.000 0.000 0.333 580 I C 0.270 176.335 176.117 -0.087 0.000 1.361 580 I CA -0.155 61.130 61.300 -0.026 0.000 1.116 580 I CB 0.325 38.334 38.000 0.015 0.000 1.028 580 I HN -0.314 nan 8.210 nan 0.000 0.398 581 R N 0.842 121.273 120.500 -0.115 0.000 2.648 581 R HA 0.165 4.505 4.340 -0.000 0.000 0.341 581 R C 1.258 177.465 176.300 -0.154 0.000 1.154 581 R CA 0.397 56.385 56.100 -0.187 0.000 1.228 581 R CB 0.733 31.002 30.300 -0.051 0.000 1.311 581 R HN 0.409 nan 8.270 nan 0.000 0.659 582 S N 0.039 115.623 115.700 -0.194 0.000 2.469 582 S HA -0.162 4.308 4.470 -0.000 0.000 0.238 582 S C 1.592 176.036 174.600 -0.260 0.000 0.998 582 S CA 0.797 58.884 58.200 -0.189 0.000 0.957 582 S CB 0.034 63.143 63.200 -0.153 0.000 0.764 582 S HN 0.309 nan 8.310 nan 0.000 0.514 583 K N -0.335 119.839 120.400 -0.378 0.000 2.280 583 K HA -0.048 4.272 4.320 -0.000 0.000 0.202 583 K C 1.455 177.995 176.600 -0.100 0.000 1.047 583 K CA 1.030 57.097 56.287 -0.367 0.000 0.942 583 K CB -0.306 31.720 32.500 -0.790 0.000 0.739 583 K HN 0.393 nan 8.250 nan 0.000 0.457 584 Y N 1.668 121.915 120.300 -0.088 0.000 2.333 584 Y HA -0.174 4.376 4.550 -0.000 0.000 0.290 584 Y C 1.611 177.155 175.900 -0.592 0.000 1.144 584 Y CA 1.167 59.214 58.100 -0.089 0.000 1.228 584 Y CB -0.002 38.447 38.460 -0.019 0.000 0.985 584 Y HN -0.031 nan 8.280 nan 0.000 0.542 585 K N -0.328 119.652 120.400 -0.699 0.000 2.362 585 K HA -0.173 4.147 4.320 -0.000 0.000 0.200 585 K C 1.539 177.918 176.600 -0.368 0.000 1.046 585 K CA 1.122 56.779 56.287 -1.051 0.000 0.952 585 K CB -0.117 31.969 32.500 -0.690 0.000 0.753 585 K HN 0.483 nan 8.250 nan 0.000 0.466 586 Q N 0.534 120.242 119.800 -0.154 0.000 2.392 586 Q HA 0.006 4.345 4.340 -0.000 0.000 0.203 586 Q C 0.086 176.122 176.000 0.060 0.000 0.917 586 Q CA -0.065 55.724 55.803 -0.024 0.000 0.939 586 Q CB 0.323 29.046 28.738 -0.025 0.000 1.063 586 Q HN 0.233 nan 8.270 nan 0.000 0.516 587 D N 1.082 121.556 120.400 0.123 0.000 2.488 587 D HA -0.036 4.604 4.640 -0.000 0.000 0.238 587 D C -1.734 174.663 176.300 0.162 0.000 1.138 587 D CA -1.319 52.787 54.000 0.178 0.000 0.873 587 D CB 1.273 42.265 40.800 0.320 0.000 1.183 587 D HN -0.058 nan 8.370 nan 0.000 0.458 588 P HA -0.100 nan 4.420 nan 0.000 0.218 588 P C 0.508 177.861 177.300 0.088 0.000 1.148 588 P CA 1.097 64.242 63.100 0.074 0.000 0.822 588 P CB 0.254 31.973 31.700 0.033 0.000 0.784 589 E N -2.251 118.012 120.200 0.104 0.000 2.478 589 E HA -0.075 4.275 4.350 -0.000 0.000 0.194 589 E C 1.492 178.140 176.600 0.080 0.000 1.045 589 E CA -0.191 56.255 56.400 0.077 0.000 0.868 589 E CB -0.384 29.356 29.700 0.067 0.000 0.885 589 E HN 0.408 nan 8.360 nan 0.000 0.505 590 W N 2.199 123.471 121.300 -0.047 0.000 2.315 590 W HA -0.284 4.376 4.660 -0.000 0.000 0.323 590 W C 1.628 178.098 176.519 -0.081 0.000 1.233 590 W CA 1.479 58.768 57.345 -0.093 0.000 1.267 590 W CB 0.036 29.468 29.460 -0.047 0.000 1.160 590 W HN 0.099 nan 8.180 nan 0.000 0.474 591 Q N -0.317 119.491 119.800 0.013 0.000 2.096 591 Q HA -0.168 4.172 4.340 -0.000 0.000 0.204 591 Q C 2.030 177.940 176.000 -0.150 0.000 0.982 591 Q CA 2.438 58.194 55.803 -0.079 0.000 0.850 591 Q CB -1.284 27.473 28.738 0.031 0.000 0.901 591 Q HN 0.285 nan 8.270 nan 0.000 0.422 592 T N 1.658 116.151 114.554 -0.103 0.000 2.708 592 T HA -0.132 4.218 4.350 -0.000 0.000 0.266 592 T C 1.750 176.358 174.700 -0.154 0.000 1.037 592 T CA 1.174 63.216 62.100 -0.097 0.000 1.146 592 T CB -0.159 68.677 68.868 -0.053 0.000 0.865 592 T HN 0.193 nan 8.240 nan 0.000 0.435 593 M N 1.046 120.509 119.600 -0.228 0.000 2.067 593 M HA -0.096 4.384 4.480 -0.000 0.000 0.260 593 M C 2.310 178.392 176.300 -0.363 0.000 1.069 593 M CA 1.598 56.728 55.300 -0.284 0.000 1.117 593 M CB -0.705 31.642 32.600 -0.422 0.000 1.334 593 M HN 0.130 nan 8.290 nan 0.000 0.407 594 V N 0.758 120.341 119.914 -0.551 0.000 2.407 594 V HA -0.240 3.880 4.120 -0.000 0.000 0.248 594 V C 2.691 178.643 176.094 -0.237 0.000 1.055 594 V CA 1.735 63.758 62.300 -0.462 0.000 1.049 594 V CB -1.488 29.996 31.823 -0.566 0.000 0.662 594 V HN 0.602 nan 8.190 nan 0.000 0.455 595 A N 0.021 122.728 122.820 -0.188 0.000 1.902 595 A HA -0.118 4.202 4.320 -0.000 0.000 0.217 595 A C 2.427 179.954 177.584 -0.094 0.000 1.181 595 A CA 2.079 54.049 52.037 -0.112 0.000 0.623 595 A CB -0.711 18.237 19.000 -0.087 0.000 0.818 595 A HN 0.565 nan 8.150 nan 0.000 0.443 596 A N -0.241 122.517 122.820 -0.103 0.000 1.898 596 A HA -0.006 4.314 4.320 -0.000 0.000 0.216 596 A C 2.162 179.705 177.584 -0.069 0.000 1.181 596 A CA 1.424 53.415 52.037 -0.076 0.000 0.620 596 A CB -0.592 18.366 19.000 -0.070 0.000 0.819 596 A HN 0.468 nan 8.150 nan 0.000 0.442 597 L N -0.743 120.427 121.223 -0.088 0.000 2.046 597 L HA -0.227 4.113 4.340 -0.000 0.000 0.208 597 L C 2.879 179.717 176.870 -0.054 0.000 1.077 597 L CA 1.160 55.962 54.840 -0.063 0.000 0.747 597 L CB -0.586 41.425 42.059 -0.080 0.000 0.896 597 L HN 0.372 nan 8.230 nan 0.000 0.432 598 Q N 0.033 119.794 119.800 -0.064 0.000 2.096 598 Q HA -0.153 4.187 4.340 -0.000 0.000 0.204 598 Q C 2.195 178.173 176.000 -0.037 0.000 0.982 598 Q CA 1.772 57.547 55.803 -0.046 0.000 0.850 598 Q CB -0.378 28.331 28.738 -0.048 0.000 0.901 598 Q HN 0.529 nan 8.270 nan 0.000 0.422 599 A N -0.382 122.413 122.820 -0.041 0.000 2.259 599 A HA 0.335 4.655 4.320 -0.000 0.000 0.208 599 A C 1.311 178.875 177.584 -0.033 0.000 1.201 599 A CA 0.818 52.834 52.037 -0.035 0.000 0.824 599 A CB -0.375 18.604 19.000 -0.036 0.000 0.838 599 A HN 0.412 nan 8.150 nan 0.000 0.485 600 G N -0.916 107.863 108.800 -0.036 0.000 2.176 600 G HA2 -0.258 3.702 3.960 -0.000 0.000 0.252 600 G HA3 -0.258 3.702 3.960 -0.000 0.000 0.252 600 G C -0.046 174.832 174.900 -0.037 0.000 1.024 600 G CA 0.542 45.620 45.100 -0.036 0.000 0.755 600 G HN 0.660 nan 8.290 nan 0.000 0.507 601 Q N -1.168 118.610 119.800 -0.037 0.000 2.248 601 Q HA 0.639 4.978 4.340 -0.000 0.000 0.263 601 Q C 0.169 176.149 176.000 -0.032 0.000 1.007 601 Q CA -1.032 54.750 55.803 -0.036 0.000 0.877 601 Q CB 2.535 31.250 28.738 -0.037 0.000 1.315 601 Q HN 0.146 nan 8.270 nan 0.000 0.454 602 V N 3.340 123.235 119.914 -0.031 0.000 2.488 602 V HA 0.198 4.318 4.120 -0.000 0.000 0.277 602 V C -2.039 174.033 176.094 -0.036 0.000 1.046 602 V CA -1.391 60.894 62.300 -0.025 0.000 0.986 602 V CB 0.424 32.231 31.823 -0.027 0.000 0.989 602 V HN 0.669 nan 8.190 nan 0.000 0.475 603 P HA 0.305 nan 4.420 nan 0.000 0.272 603 P C -0.280 176.968 177.300 -0.088 0.000 1.223 603 P CA -0.084 62.988 63.100 -0.047 0.000 0.784 603 P CB 0.492 32.192 31.700 0.000 0.000 0.923 604 T N -1.082 113.426 114.554 -0.077 0.000 2.916 604 T HA 0.679 5.029 4.350 -0.000 0.000 0.292 604 T C -0.681 173.975 174.700 -0.075 0.000 1.055 604 T CA -0.796 61.251 62.100 -0.087 0.000 1.009 604 T CB 1.687 70.517 68.868 -0.064 0.000 1.118 604 T HN 0.416 nan 8.240 nan 0.000 0.497 605 Q N -0.063 119.689 119.800 -0.080 0.000 2.462 605 Q HA 0.485 4.825 4.340 -0.000 0.000 0.285 605 Q C -1.307 174.656 176.000 -0.062 0.000 1.035 605 Q CA -0.972 54.800 55.803 -0.051 0.000 0.799 605 Q CB 3.203 31.921 28.738 -0.033 0.000 1.452 605 Q HN 0.709 nan 8.270 nan 0.000 0.404 606 R N 2.047 122.514 120.500 -0.056 0.000 2.310 606 R HA 0.475 4.815 4.340 -0.000 0.000 0.316 606 R C -1.505 174.710 176.300 -0.143 0.000 1.004 606 R CA -0.170 55.868 56.100 -0.104 0.000 0.900 606 R CB 0.317 30.578 30.300 -0.066 0.000 1.152 606 R HN 0.520 nan 8.270 nan 0.000 0.513 607 L N 3.727 124.827 121.223 -0.206 0.000 2.325 607 L HA 0.431 4.771 4.340 -0.000 0.000 0.278 607 L C -0.493 176.156 176.870 -0.368 0.000 1.023 607 L CA -1.018 53.713 54.840 -0.181 0.000 0.811 607 L CB 1.868 43.884 42.059 -0.070 0.000 1.249 607 L HN 0.664 nan 8.230 nan 0.000 0.431 608 H N 1.792 120.840 119.070 -0.038 0.000 2.539 608 H HA 0.341 4.897 4.556 -0.000 0.000 0.247 608 H C -0.736 174.605 175.328 0.022 0.000 1.363 608 H CA -0.554 55.493 56.048 -0.002 0.000 1.371 608 H CB 0.318 30.079 29.762 -0.002 0.000 1.438 608 H HN 0.309 nan 8.280 nan 0.000 0.523 609 R N 1.313 121.775 120.500 -0.064 0.000 2.389 609 R HA 0.033 4.372 4.340 -0.000 0.000 0.295 609 R C 0.584 176.792 176.300 -0.153 0.000 1.075 609 R CA -0.282 55.696 56.100 -0.203 0.000 1.005 609 R CB 0.641 30.643 30.300 -0.496 0.000 0.987 609 R HN 0.504 nan 8.270 nan 0.000 0.452 610 F N 4.377 124.247 119.950 -0.133 0.000 2.095 610 F HA -0.258 4.269 4.527 -0.000 0.000 0.298 610 F C 1.907 177.630 175.800 -0.127 0.000 1.104 610 F CA 1.552 59.488 58.000 -0.107 0.000 1.232 610 F CB -0.013 38.934 39.000 -0.088 0.000 0.987 610 F HN 0.709 nan 8.300 nan 0.000 0.475 611 W N 0.713 121.935 121.300 -0.130 0.000 2.363 611 W HA -0.084 4.575 4.660 -0.000 0.000 0.296 611 W C 1.987 178.262 176.519 -0.406 0.000 1.212 611 W CA 1.125 58.183 57.345 -0.478 0.000 1.260 611 W CB -1.468 27.721 29.460 -0.453 0.000 1.131 611 W HN 0.146 nan 8.180 nan 0.000 0.530 612 A N 1.546 123.794 122.820 -0.952 0.000 1.898 612 A HA -0.213 4.107 4.320 -0.000 0.000 0.216 612 A C 2.189 179.583 177.584 -0.317 0.000 1.181 612 A CA 1.737 53.275 52.037 -0.831 0.000 0.620 612 A CB -0.861 17.554 19.000 -0.974 0.000 0.819 612 A HN 0.315 nan 8.150 nan 0.000 0.442 613 Q N 0.169 119.780 119.800 -0.316 0.000 2.079 613 Q HA -0.088 4.252 4.340 -0.000 0.000 0.200 613 Q C 2.375 178.276 176.000 -0.165 0.000 0.974 613 Q CA 1.748 57.436 55.803 -0.193 0.000 0.840 613 Q CB -0.724 27.830 28.738 -0.306 0.000 0.898 613 Q HN 0.621 nan 8.270 nan 0.000 0.430 614 S N 1.257 116.763 115.700 -0.324 0.000 2.383 614 S HA -0.151 4.319 4.470 -0.000 0.000 0.227 614 S C 1.897 176.543 174.600 0.077 0.000 1.026 614 S CA 1.234 59.349 58.200 -0.143 0.000 0.981 614 S CB -0.087 63.030 63.200 -0.138 0.000 0.818 614 S HN 0.358 nan 8.310 nan 0.000 0.472 615 E N 1.043 121.318 120.200 0.124 0.000 2.058 615 E HA -0.152 4.197 4.350 -0.000 0.000 0.194 615 E C 1.663 178.391 176.600 0.215 0.000 0.997 615 E CA 1.148 57.705 56.400 0.262 0.000 0.801 615 E CB -0.347 29.598 29.700 0.410 0.000 0.746 615 E HN 0.466 nan 8.360 nan 0.000 0.450 616 F N 0.454 120.438 119.950 0.056 0.000 2.186 616 F HA -0.014 4.513 4.527 -0.000 0.000 0.299 616 F C 1.942 177.808 175.800 0.110 0.000 1.090 616 F CA 1.449 59.497 58.000 0.080 0.000 1.307 616 F CB -0.729 38.308 39.000 0.061 0.000 1.019 616 F HN 0.110 nan 8.300 nan 0.000 0.489 617 A N -0.065 122.758 122.820 0.005 0.000 1.858 617 A HA -0.123 4.197 4.320 -0.000 0.000 0.216 617 A C 2.332 180.035 177.584 0.198 0.000 1.190 617 A CA 2.064 54.102 52.037 0.002 0.000 0.617 617 A CB -1.397 17.610 19.000 0.011 0.000 0.827 617 A HN 0.235 nan 8.150 nan 0.000 0.443 618 V N 0.002 119.975 119.914 0.098 0.000 2.343 618 V HA -0.257 3.863 4.120 -0.000 0.000 0.247 618 V C 3.050 179.076 176.094 -0.113 0.000 1.051 618 V CA 1.910 64.153 62.300 -0.095 0.000 1.036 618 V CB -1.271 30.207 31.823 -0.574 0.000 0.654 618 V HN 0.624 nan 8.190 nan 0.000 0.451 619 A N 0.192 122.972 122.820 -0.068 0.000 1.940 619 A HA -0.248 4.071 4.320 -0.000 0.000 0.219 619 A C 2.115 179.675 177.584 -0.041 0.000 1.176 619 A CA 2.057 54.083 52.037 -0.019 0.000 0.631 619 A CB -0.631 18.410 19.000 0.068 0.000 0.814 619 A HN 0.619 nan 8.150 nan 0.000 0.446 620 N N -0.212 118.429 118.700 -0.098 0.000 2.142 620 N HA -0.112 4.628 4.740 -0.000 0.000 0.186 620 N C 1.897 177.446 175.510 0.066 0.000 1.023 620 N CA 1.352 54.378 53.050 -0.039 0.000 0.852 620 N CB -0.446 37.954 38.487 -0.145 0.000 0.998 620 N HN 0.496 nan 8.380 nan 0.000 0.424 621 G N 0.950 109.792 108.800 0.071 0.000 2.408 621 G HA2 -0.135 3.825 3.960 -0.000 0.000 0.217 621 G HA3 -0.135 3.825 3.960 -0.000 0.000 0.217 621 G C 1.765 176.638 174.900 -0.045 0.000 1.150 621 G CA 0.359 45.505 45.100 0.077 0.000 0.776 621 G HN 0.131 nan 8.290 nan 0.000 0.542 622 V N -0.291 119.544 119.914 -0.132 0.000 2.343 622 V HA -0.196 3.924 4.120 -0.000 0.000 0.247 622 V C 2.264 178.220 176.094 -0.231 0.000 1.051 622 V CA 1.796 63.939 62.300 -0.262 0.000 1.036 622 V CB -0.565 31.093 31.823 -0.276 0.000 0.654 622 V HN 0.487 nan 8.190 nan 0.000 0.451 623 Y N 0.925 121.103 120.300 -0.203 0.000 2.200 623 Y HA -0.173 4.377 4.550 -0.000 0.000 0.290 623 Y C 2.393 178.222 175.900 -0.118 0.000 1.137 623 Y CA 1.506 59.499 58.100 -0.179 0.000 1.163 623 Y CB -0.432 37.819 38.460 -0.349 0.000 0.988 623 Y HN 0.176 nan 8.280 nan 0.000 0.518 624 A N 0.090 122.949 122.820 0.064 0.000 1.940 624 A HA -0.184 4.136 4.320 -0.000 0.000 0.219 624 A C 2.212 179.777 177.584 -0.032 0.000 1.176 624 A CA 2.055 54.134 52.037 0.069 0.000 0.631 624 A CB -1.012 18.033 19.000 0.075 0.000 0.814 624 A HN 0.575 nan 8.150 nan 0.000 0.446 625 I N -0.771 119.740 120.570 -0.098 0.000 2.406 625 I HA -0.128 4.042 4.170 -0.000 0.000 0.249 625 I C 2.054 178.013 176.117 -0.262 0.000 1.122 625 I CA 0.777 61.972 61.300 -0.174 0.000 1.431 625 I CB -0.159 37.682 38.000 -0.265 0.000 1.087 625 I HN 0.244 nan 8.210 nan 0.000 0.424 626 L N -0.728 120.257 121.223 -0.396 0.000 2.341 626 L HA 0.021 4.361 4.340 -0.000 0.000 0.214 626 L C 0.125 176.443 176.870 -0.920 0.000 1.115 626 L CA 0.748 55.218 54.840 -0.616 0.000 0.820 626 L CB 0.062 41.680 42.059 -0.735 0.000 0.944 626 L HN 0.129 nan 8.230 nan 0.000 0.452 627 F N 0.100 119.762 119.950 -0.481 0.000 2.584 627 F HA 0.297 4.824 4.527 -0.000 0.000 0.328 627 F C -1.532 174.099 175.800 -0.281 0.000 1.407 627 F CA -1.675 56.052 58.000 -0.455 0.000 1.145 627 F CB 0.521 39.025 39.000 -0.826 0.000 1.440 627 F HN -0.171 nan 8.300 nan 0.000 0.580 628 P HA -0.094 nan 4.420 nan 0.000 0.225 628 P C -0.156 177.153 177.300 0.016 0.000 1.148 628 P CA 1.185 64.268 63.100 -0.029 0.000 0.779 628 P CB 0.520 32.190 31.700 -0.051 0.000 0.780 629 D N 0.000 120.419 120.400 0.032 0.000 6.856 629 D HA 0.000 4.640 4.640 -0.000 0.000 0.175 629 D CA 0.000 54.028 54.000 0.046 0.000 0.868 629 D CB 0.000 40.822 40.800 0.036 0.000 0.688 629 D HN 0.000 nan 8.370 nan 0.000 0.683