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 2qno_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 0.034 0.000 1.274 1 A CA 0.000 52.054 52.037 0.029 0.000 0.836 1 A CB 0.000 19.012 19.000 0.020 0.000 0.831 2 S N 1.706 117.425 115.700 0.032 0.000 2.549 2 S HA 0.488 4.958 4.470 -0.000 0.000 0.279 2 S C 1.055 175.661 174.600 0.009 0.000 1.321 2 S CA 0.343 58.557 58.200 0.023 0.000 1.054 2 S CB 0.425 63.618 63.200 -0.011 0.000 0.899 2 S HN 1.554 nan 8.310 nan 0.000 0.497 3 S N 4.003 119.709 115.700 0.011 0.000 2.576 3 S HA 0.261 4.731 4.470 -0.000 0.000 0.272 3 S C -2.578 172.015 174.600 -0.011 0.000 1.352 3 S CA -1.125 57.076 58.200 0.002 0.000 1.021 3 S CB -0.714 62.490 63.200 0.006 0.000 0.887 3 S HN 0.436 nan 8.310 nan 0.000 0.542 4 P HA 0.464 nan 4.420 nan 0.000 0.271 4 P C -0.894 176.401 177.300 -0.009 0.000 1.218 4 P CA -0.289 62.807 63.100 -0.007 0.000 0.780 4 P CB 0.404 32.099 31.700 -0.009 0.000 0.901 5 A N 2.115 124.939 122.820 0.007 0.000 2.354 5 A HA 0.425 4.744 4.320 -0.000 0.000 0.321 5 A C -0.064 177.517 177.584 -0.006 0.000 1.125 5 A CA -0.708 51.339 52.037 0.017 0.000 0.799 5 A CB 0.646 19.718 19.000 0.119 0.000 1.293 5 A HN 0.558 nan 8.150 nan 0.000 0.452 6 N N 0.565 119.276 118.700 0.018 0.000 2.429 6 N HA -0.045 4.695 4.740 -0.000 0.000 0.271 6 N C 0.791 176.296 175.510 -0.009 0.000 1.272 6 N CA 0.231 53.318 53.050 0.060 0.000 0.921 6 N CB 1.085 39.692 38.487 0.200 0.000 1.128 6 N HN 0.714 nan 8.380 nan 0.000 0.481 7 K N 3.805 124.172 120.400 -0.055 0.000 2.148 7 K HA -0.054 4.265 4.320 -0.000 0.000 0.204 7 K C 1.331 177.813 176.600 -0.197 0.000 1.050 7 K CA 1.146 57.357 56.287 -0.127 0.000 0.942 7 K CB -0.189 32.252 32.500 -0.097 0.000 0.724 7 K HN 0.344 nan 8.250 nan 0.000 0.446 8 V N 0.496 120.280 119.914 -0.217 0.000 2.255 8 V HA -0.260 3.860 4.120 -0.000 0.000 0.247 8 V C 1.919 177.639 176.094 -0.623 0.000 1.051 8 V CA 1.993 64.030 62.300 -0.439 0.000 1.018 8 V CB -0.674 30.828 31.823 -0.535 0.000 0.641 8 V HN 0.314 nan 8.190 nan 0.000 0.445 9 Y N -0.231 119.928 120.300 -0.235 0.000 2.420 9 Y HA -0.100 4.450 4.550 -0.000 0.000 0.292 9 Y C 2.622 178.332 175.900 -0.317 0.000 1.119 9 Y CA 1.327 59.268 58.100 -0.264 0.000 1.229 9 Y CB -0.375 38.021 38.460 -0.107 0.000 1.026 9 Y HN 0.253 nan 8.280 nan 0.000 0.554 10 Q N 0.675 120.298 119.800 -0.296 0.000 2.050 10 Q HA -0.216 4.124 4.340 -0.000 0.000 0.202 10 Q C 1.266 177.022 176.000 -0.407 0.000 0.980 10 Q CA 2.006 57.431 55.803 -0.630 0.000 0.840 10 Q CB -0.059 28.210 28.738 -0.781 0.000 0.898 10 Q HN 0.350 nan 8.270 nan 0.000 0.424 11 D N 0.046 120.251 120.400 -0.325 0.000 2.149 11 D HA -0.154 4.485 4.640 -0.000 0.000 0.198 11 D C 1.955 178.099 176.300 -0.259 0.000 0.990 11 D CA 1.090 54.943 54.000 -0.245 0.000 0.839 11 D CB -0.092 40.565 40.800 -0.238 0.000 0.948 11 D HN 0.298 nan 8.370 nan 0.000 0.460 12 R N -0.533 119.703 120.500 -0.440 0.000 2.075 12 R HA -0.075 4.265 4.340 -0.000 0.000 0.232 12 R C 2.264 178.438 176.300 -0.210 0.000 1.126 12 R CA 0.566 56.319 56.100 -0.578 0.000 0.963 12 R CB -0.461 29.269 30.300 -0.949 0.000 0.858 12 R HN 0.189 nan 8.270 nan 0.000 0.435 13 F N 2.447 122.241 119.950 -0.260 0.000 2.043 13 F HA -0.238 4.289 4.527 -0.000 0.000 0.297 13 F C 2.004 177.804 175.800 -0.000 0.000 1.121 13 F CA 1.750 59.674 58.000 -0.127 0.000 1.199 13 F CB -0.186 38.740 39.000 -0.123 0.000 0.968 13 F HN -0.035 nan 8.300 nan 0.000 0.478 14 E N -0.477 119.708 120.200 -0.024 0.000 2.097 14 E HA -0.276 4.074 4.350 -0.000 0.000 0.196 14 E C 2.400 178.996 176.600 -0.007 0.000 1.000 14 E CA 1.521 57.923 56.400 0.003 0.000 0.804 14 E CB -0.500 29.231 29.700 0.051 0.000 0.740 14 E HN 0.436 nan 8.360 nan 0.000 0.454 15 S N 0.102 115.816 115.700 0.023 0.000 2.348 15 S HA -0.174 4.296 4.470 -0.000 0.000 0.221 15 S C 1.990 176.646 174.600 0.094 0.000 1.033 15 S CA 1.094 59.367 58.200 0.122 0.000 1.010 15 S CB -0.021 63.369 63.200 0.317 0.000 0.891 15 S HN 0.121 nan 8.310 nan 0.000 0.442 16 M N 0.035 119.673 119.600 0.063 0.000 2.108 16 M HA -0.078 4.402 4.480 -0.000 0.000 0.261 16 M C 2.035 178.261 176.300 -0.122 0.000 1.066 16 M CA 1.547 56.853 55.300 0.010 0.000 1.107 16 M CB -1.552 31.051 32.600 0.005 0.000 1.356 16 M HN 0.589 nan 8.290 nan 0.000 0.406 17 Y N 0.890 120.936 120.300 -0.422 0.000 2.165 17 Y HA -0.225 4.325 4.550 -0.000 0.000 0.286 17 Y C 2.548 178.353 175.900 -0.159 0.000 1.155 17 Y CA 2.102 59.979 58.100 -0.372 0.000 1.164 17 Y CB -0.238 37.903 38.460 -0.531 0.000 0.978 17 Y HN 0.193 nan 8.280 nan 0.000 0.513 18 S N 0.089 115.792 115.700 0.004 0.000 2.382 18 S HA -0.184 4.286 4.470 -0.000 0.000 0.228 18 S C 1.828 176.405 174.600 -0.038 0.000 1.027 18 S CA 1.609 59.803 58.200 -0.011 0.000 0.991 18 S CB -0.220 63.016 63.200 0.060 0.000 0.823 18 S HN 0.453 nan 8.310 nan 0.000 0.469 19 K N 0.719 121.114 120.400 -0.008 0.000 2.097 19 K HA 0.076 4.396 4.320 -0.000 0.000 0.205 19 K C 1.930 178.583 176.600 0.087 0.000 1.050 19 K CA 1.020 57.337 56.287 0.050 0.000 0.938 19 K CB -0.258 32.288 32.500 0.078 0.000 0.718 19 K HN 0.326 nan 8.250 nan 0.000 0.442 20 I N 1.185 121.705 120.570 -0.083 0.000 2.252 20 I HA -0.239 3.931 4.170 -0.000 0.000 0.245 20 I C 1.782 177.952 176.117 0.088 0.000 1.102 20 I CA 1.083 62.261 61.300 -0.203 0.000 1.385 20 I CB -0.021 37.724 38.000 -0.425 0.000 1.064 20 I HN 0.010 nan 8.210 nan 0.000 0.414 21 K N 0.201 120.527 120.400 -0.123 0.000 2.400 21 K HA 0.019 4.339 4.320 -0.000 0.000 0.194 21 K C 0.253 176.817 176.600 -0.059 0.000 1.033 21 K CA 0.204 56.390 56.287 -0.169 0.000 1.021 21 K CB -0.626 31.593 32.500 -0.468 0.000 0.808 21 K HN 0.173 nan 8.250 nan 0.000 0.505 22 D N 2.334 122.745 120.400 0.019 0.000 2.389 22 D HA 0.005 4.645 4.640 -0.000 0.000 0.263 22 D C -1.722 174.612 176.300 0.056 0.000 1.255 22 D CA -1.876 52.142 54.000 0.029 0.000 0.914 22 D CB 1.302 42.127 40.800 0.041 0.000 1.116 22 D HN -0.114 nan 8.370 nan 0.000 0.502 23 P HA -0.129 nan 4.420 nan 0.000 0.217 23 P C 0.880 178.195 177.300 0.024 0.000 1.148 23 P CA 1.327 64.441 63.100 0.022 0.000 0.828 23 P CB 0.134 31.832 31.700 -0.002 0.000 0.783 24 A N -0.784 122.044 122.820 0.013 0.000 2.121 24 A HA -0.145 4.175 4.320 -0.000 0.000 0.218 24 A C 2.001 179.572 177.584 -0.022 0.000 1.154 24 A CA 1.353 53.388 52.037 -0.003 0.000 0.679 24 A CB -0.996 18.001 19.000 -0.006 0.000 0.795 24 A HN 0.128 nan 8.150 nan 0.000 0.458 25 N N -0.588 118.106 118.700 -0.010 0.000 2.376 25 N HA 0.082 4.821 4.740 -0.000 0.000 0.177 25 N C 1.196 176.598 175.510 -0.180 0.000 1.024 25 N CA 1.140 54.136 53.050 -0.090 0.000 0.893 25 N CB -0.065 38.416 38.487 -0.011 0.000 0.980 25 N HN 0.602 nan 8.380 nan 0.000 0.439 26 G N 0.251 109.024 108.800 -0.044 0.000 2.182 26 G HA2 -0.303 3.657 3.960 -0.000 0.000 0.248 26 G HA3 -0.303 3.657 3.960 -0.000 0.000 0.248 26 G C 0.337 175.216 174.900 -0.035 0.000 1.042 26 G CA 0.203 45.293 45.100 -0.016 0.000 0.775 26 G HN 0.356 nan 8.290 nan 0.000 0.501 27 Y N -1.213 119.115 120.300 0.048 0.000 2.457 27 Y HA 0.413 4.963 4.550 -0.000 0.000 0.292 27 Y C 1.377 176.972 175.900 -0.507 0.000 1.125 27 Y CA 0.708 58.742 58.100 -0.109 0.000 1.254 27 Y CB 0.184 38.592 38.460 -0.085 0.000 1.012 27 Y HN 0.335 nan 8.280 nan 0.000 0.555 28 F N -0.912 118.927 119.950 -0.184 0.000 2.522 28 F HA 0.374 4.901 4.527 -0.000 0.000 0.324 28 F C 0.623 176.030 175.800 -0.656 0.000 1.077 28 F CA -1.532 56.156 58.000 -0.520 0.000 0.944 28 F CB 1.103 39.890 39.000 -0.354 0.000 1.175 28 F HN -0.336 nan 8.300 nan 0.000 0.468 29 S N 0.444 115.678 115.700 -0.778 0.000 2.641 29 S HA 0.115 4.585 4.470 -0.000 0.000 0.261 29 S C 1.102 175.592 174.600 -0.185 0.000 1.257 29 S CA -0.097 57.811 58.200 -0.487 0.000 0.983 29 S CB 0.690 63.588 63.200 -0.502 0.000 0.990 29 S HN 0.834 nan 8.310 nan 0.000 0.572 30 E N -0.046 120.099 120.200 -0.092 0.000 2.265 30 E HA -0.239 4.111 4.350 -0.000 0.000 0.196 30 E C 1.538 178.093 176.600 -0.074 0.000 0.996 30 E CA 1.097 57.463 56.400 -0.057 0.000 0.832 30 E CB -0.459 29.230 29.700 -0.019 0.000 0.756 30 E HN 0.792 nan 8.360 nan 0.000 0.491 31 Q N 0.143 119.866 119.800 -0.129 0.000 2.444 31 Q HA 0.105 4.444 4.340 -0.000 0.000 0.206 31 Q C 0.749 176.686 176.000 -0.106 0.000 0.948 31 Q CA 0.450 56.173 55.803 -0.134 0.000 0.946 31 Q CB 0.514 29.071 28.738 -0.301 0.000 1.027 31 Q HN 0.566 nan 8.270 nan 0.000 0.513 32 G N 1.069 109.800 108.800 -0.116 0.000 2.132 32 G HA2 -0.251 3.709 3.960 -0.000 0.000 0.228 32 G HA3 -0.251 3.709 3.960 -0.000 0.000 0.228 32 G C -0.055 174.838 174.900 -0.013 0.000 1.000 32 G CA -0.279 44.777 45.100 -0.073 0.000 0.693 32 G HN 0.299 nan 8.290 nan 0.000 0.515 33 I N 2.167 122.632 120.570 -0.174 0.000 2.336 33 I HA 0.341 4.511 4.170 -0.000 0.000 0.292 33 I C -1.801 173.981 176.117 -0.559 0.000 0.991 33 I CA -2.594 58.532 61.300 -0.290 0.000 1.227 33 I CB 1.821 39.586 38.000 -0.392 0.000 1.366 33 I HN -0.102 nan 8.210 nan 0.000 0.466 34 P HA 0.115 nan 4.420 nan 0.000 0.276 34 P C -1.205 175.595 177.300 -0.834 0.000 1.230 34 P CA -0.051 62.233 63.100 -1.361 0.000 0.776 34 P CB 0.445 30.878 31.700 -2.110 0.000 0.888 35 Y N 0.720 120.671 120.300 -0.582 0.000 2.298 35 Y HA 0.077 4.626 4.550 -0.000 0.000 0.329 35 Y C 2.428 178.243 175.900 -0.142 0.000 1.293 35 Y CA 0.146 58.047 58.100 -0.333 0.000 1.388 35 Y CB -0.192 38.023 38.460 -0.409 0.000 1.309 35 Y HN 0.534 nan 8.280 nan 0.000 0.544 36 H N 0.297 119.431 119.070 0.107 0.000 2.352 36 H HA -0.054 4.501 4.556 -0.000 0.000 0.299 36 H C -0.096 175.364 175.328 0.220 0.000 1.097 36 H CA 1.432 57.583 56.048 0.170 0.000 1.311 36 H CB 0.224 30.073 29.762 0.145 0.000 1.377 36 H HN 0.472 nan 8.280 nan 0.000 0.504 37 S N -1.991 113.812 115.700 0.173 0.000 2.556 37 S HA 0.271 4.741 4.470 -0.000 0.000 0.271 37 S C 0.883 175.553 174.600 0.117 0.000 1.135 37 S CA -0.486 57.786 58.200 0.121 0.000 0.858 37 S CB 0.899 64.163 63.200 0.107 0.000 1.114 37 S HN 0.211 nan 8.310 nan 0.000 0.468 38 I N 0.557 121.152 120.570 0.042 0.000 2.163 38 I HA -0.141 4.029 4.170 -0.000 0.000 0.243 38 I C 0.596 176.732 176.117 0.032 0.000 1.085 38 I CA 1.338 62.611 61.300 -0.045 0.000 1.347 38 I CB -0.317 37.516 38.000 -0.278 0.000 1.044 38 I HN 0.652 nan 8.210 nan 0.000 0.408 39 E N 0.619 120.817 120.200 -0.003 0.000 2.354 39 E HA 0.026 4.376 4.350 -0.000 0.000 0.269 39 E C 1.153 177.640 176.600 -0.189 0.000 1.036 39 E CA 0.285 56.648 56.400 -0.062 0.000 0.876 39 E CB 0.669 30.379 29.700 0.016 0.000 1.009 39 E HN 0.226 nan 8.360 nan 0.000 0.416 40 T N 0.059 114.412 114.554 -0.335 0.000 3.044 40 T HA 0.019 4.369 4.350 -0.000 0.000 0.255 40 T C 0.813 175.412 174.700 -0.168 0.000 1.073 40 T CA -0.242 61.508 62.100 -0.583 0.000 1.125 40 T CB 0.077 68.532 68.868 -0.689 0.000 0.908 40 T HN 0.197 nan 8.240 nan 0.000 0.480 41 L N 2.564 123.829 121.223 0.071 0.000 2.404 41 L HA 0.595 4.935 4.340 -0.000 0.000 0.277 41 L C -0.585 176.442 176.870 0.261 0.000 1.184 41 L CA -0.084 54.901 54.840 0.242 0.000 1.013 41 L CB 0.046 42.200 42.059 0.160 0.000 1.318 41 L HN 0.370 nan 8.230 nan 0.000 0.435 42 M N 5.476 125.244 119.600 0.280 0.000 2.221 42 M HA 0.511 4.991 4.480 -0.000 0.000 0.259 42 M C -2.096 174.297 176.300 0.156 0.000 1.001 42 M CA -0.325 55.127 55.300 0.253 0.000 1.009 42 M CB 1.639 34.332 32.600 0.156 0.000 1.939 42 M HN -0.023 nan 8.290 nan 0.000 0.477 43 V N 6.214 126.180 119.914 0.086 0.000 2.524 43 V HA 0.626 4.746 4.120 -0.000 0.000 0.297 43 V C -0.083 175.937 176.094 -0.123 0.000 1.035 43 V CA -0.019 62.124 62.300 -0.261 0.000 0.867 43 V CB 1.407 32.576 31.823 -1.089 0.000 1.004 43 V HN 0.949 nan 8.190 nan 0.000 0.426 44 E N 3.830 123.959 120.200 -0.118 0.000 2.527 44 E HA 0.339 4.689 4.350 -0.000 0.000 0.211 44 E C 0.795 177.386 176.600 -0.016 0.000 1.031 44 E CA 0.677 57.064 56.400 -0.022 0.000 1.654 44 E CB 0.817 30.569 29.700 0.087 0.000 2.873 44 E HN 0.591 nan 8.360 nan 0.000 1.109 45 A N 1.113 123.943 122.820 0.016 0.000 1.621 45 A HA 0.365 4.685 4.320 -0.000 0.000 0.212 45 A C -2.160 175.576 177.584 0.252 0.000 1.760 45 A CA 0.228 52.364 52.037 0.166 0.000 1.251 45 A CB -0.473 18.621 19.000 0.155 0.000 1.168 45 A HN 0.196 nan 8.150 nan 0.000 0.463 46 P HA 0.262 nan 4.420 nan 0.000 0.274 46 P C -1.208 176.068 177.300 -0.040 0.000 1.237 46 P CA 0.542 63.654 63.100 0.019 0.000 0.793 46 P CB 0.774 32.370 31.700 -0.174 0.000 0.977 47 D N -1.166 119.255 120.400 0.036 0.000 2.501 47 D HA 0.117 4.757 4.640 -0.000 0.000 0.224 47 D C -0.560 175.914 176.300 0.290 0.000 1.202 47 D CA -0.285 53.774 54.000 0.098 0.000 0.829 47 D CB -0.500 40.399 40.800 0.165 0.000 1.023 47 D HN 0.273 nan 8.370 nan 0.000 0.499 48 Y N -0.372 119.919 120.300 -0.015 0.000 2.482 48 Y HA 0.515 5.064 4.550 -0.000 0.000 0.334 48 Y C 1.101 176.911 175.900 -0.151 0.000 1.091 48 Y CA -0.976 56.999 58.100 -0.208 0.000 1.027 48 Y CB 2.024 40.133 38.460 -0.585 0.000 1.306 48 Y HN -0.145 nan 8.280 nan 0.000 0.446 49 G N 2.085 110.442 108.800 -0.739 0.000 2.422 49 G HA2 -0.161 3.799 3.960 -0.000 0.000 0.218 49 G HA3 -0.161 3.799 3.960 -0.000 0.000 0.218 49 G C 0.592 175.269 174.900 -0.372 0.000 1.140 49 G CA 0.587 45.441 45.100 -0.411 0.000 0.775 49 G HN 0.831 nan 8.290 nan 0.000 0.545 50 H N -0.139 118.223 119.070 -1.179 0.000 2.568 50 H HA 0.285 4.840 4.556 -0.000 0.000 0.302 50 H C 0.736 175.975 175.328 -0.147 0.000 1.065 50 H CA -0.796 54.786 56.048 -0.777 0.000 1.140 50 H CB 0.295 29.406 29.762 -1.085 0.000 1.474 50 H HN 0.252 nan 8.280 nan 0.000 0.545 51 V N -1.157 118.786 119.914 0.048 0.000 3.264 51 V HA 0.280 4.400 4.120 -0.000 0.000 0.304 51 V C 0.610 176.766 176.094 0.103 0.000 1.086 51 V CA -0.506 61.860 62.300 0.109 0.000 1.090 51 V CB 1.875 33.730 31.823 0.053 0.000 1.112 51 V HN 0.070 nan 8.190 nan 0.000 0.472 52 T N 1.149 115.718 114.554 0.025 0.000 2.940 52 T HA 0.749 5.099 4.350 -0.000 0.000 0.288 52 T C -0.233 174.454 174.700 -0.023 0.000 1.033 52 T CA 0.267 62.362 62.100 -0.009 0.000 1.033 52 T CB 1.396 70.204 68.868 -0.101 0.000 1.079 52 T HN 1.415 nan 8.240 nan 0.000 0.496 53 T N -0.748 113.831 114.554 0.043 0.000 2.916 53 T HA 0.437 4.787 4.350 -0.000 0.000 0.292 53 T C 1.437 176.191 174.700 0.091 0.000 1.055 53 T CA -0.126 62.018 62.100 0.074 0.000 1.009 53 T CB 1.332 70.334 68.868 0.223 0.000 1.118 53 T HN 0.535 nan 8.240 nan 0.000 0.497 54 S N 0.193 115.956 115.700 0.106 0.000 2.419 54 S HA -0.234 4.236 4.470 -0.000 0.000 0.233 54 S C 1.894 176.543 174.600 0.082 0.000 1.016 54 S CA 1.139 59.384 58.200 0.075 0.000 0.974 54 S CB -0.754 62.488 63.200 0.069 0.000 0.786 54 S HN 0.837 nan 8.310 nan 0.000 0.492 55 Q N 1.882 121.753 119.800 0.118 0.000 2.030 55 Q HA -0.147 4.192 4.340 -0.000 0.000 0.204 55 Q C 2.319 178.522 176.000 0.339 0.000 0.986 55 Q CA 1.687 57.574 55.803 0.141 0.000 0.843 55 Q CB -0.700 28.094 28.738 0.094 0.000 0.904 55 Q HN 0.651 nan 8.270 nan 0.000 0.420 56 A N 0.912 123.932 122.820 0.333 0.000 1.908 56 A HA -0.210 4.110 4.320 -0.000 0.000 0.218 56 A C 2.110 179.891 177.584 0.328 0.000 1.181 56 A CA 1.837 54.106 52.037 0.386 0.000 0.627 56 A CB -0.566 18.517 19.000 0.139 0.000 0.818 56 A HN 0.479 nan 8.150 nan 0.000 0.445 57 M N 0.720 120.423 119.600 0.171 0.000 2.159 57 M HA -0.128 4.352 4.480 -0.000 0.000 0.263 57 M C 2.462 178.866 176.300 0.173 0.000 1.063 57 M CA 2.027 57.420 55.300 0.155 0.000 1.110 57 M CB -1.558 31.058 32.600 0.027 0.000 1.374 57 M HN 0.693 nan 8.290 nan 0.000 0.411 58 S N -0.744 115.032 115.700 0.127 0.000 2.406 58 S HA -0.131 4.339 4.470 -0.000 0.000 0.228 58 S C 1.947 176.656 174.600 0.181 0.000 1.020 58 S CA 0.731 58.955 58.200 0.039 0.000 0.965 58 S CB -0.845 62.304 63.200 -0.085 0.000 0.798 58 S HN 0.412 nan 8.310 nan 0.000 0.488 59 Y N 0.335 120.862 120.300 0.379 0.000 2.293 59 Y HA 0.004 4.554 4.550 -0.000 0.000 0.291 59 Y C 2.504 178.807 175.900 0.673 0.000 1.137 59 Y CA 1.140 59.578 58.100 0.564 0.000 1.202 59 Y CB -0.616 38.177 38.460 0.554 0.000 0.990 59 Y HN 0.367 nan 8.280 nan 0.000 0.537 60 Y N 0.184 120.907 120.300 0.704 0.000 2.181 60 Y HA -0.289 4.261 4.550 -0.000 0.000 0.288 60 Y C 2.102 178.294 175.900 0.486 0.000 1.146 60 Y CA 1.284 59.761 58.100 0.628 0.000 1.164 60 Y CB -0.712 37.982 38.460 0.391 0.000 0.982 60 Y HN 0.119 nan 8.280 nan 0.000 0.515 61 M N -1.869 117.885 119.600 0.256 0.000 2.080 61 M HA -0.285 4.195 4.480 -0.000 0.000 0.260 61 M C 2.036 178.714 176.300 0.629 0.000 1.068 61 M CA 2.078 57.512 55.300 0.223 0.000 1.109 61 M CB -0.815 31.827 32.600 0.071 0.000 1.342 61 M HN 0.404 nan 8.290 nan 0.000 0.405 62 W N 0.953 122.481 121.300 0.379 0.000 2.381 62 W HA -0.150 4.510 4.660 -0.000 0.000 0.301 62 W C 2.123 178.922 176.519 0.466 0.000 1.205 62 W CA 1.159 58.739 57.345 0.392 0.000 1.285 62 W CB -0.897 28.722 29.460 0.265 0.000 1.133 62 W HN 0.157 nan 8.180 nan 0.000 0.521 63 L N 1.349 122.988 121.223 0.694 0.000 2.012 63 L HA -0.211 4.129 4.340 -0.000 0.000 0.210 63 L C 2.309 179.604 176.870 0.708 0.000 1.073 63 L CA 2.264 57.489 54.840 0.642 0.000 0.748 63 L CB -1.009 41.418 42.059 0.614 0.000 0.891 63 L HN -0.172 nan 8.230 nan 0.000 0.431 64 E N -0.096 120.512 120.200 0.680 0.000 2.150 64 E HA -0.151 4.199 4.350 -0.000 0.000 0.193 64 E C 2.190 179.127 176.600 0.563 0.000 0.985 64 E CA 1.120 57.902 56.400 0.637 0.000 0.814 64 E CB -0.411 29.591 29.700 0.504 0.000 0.752 64 E HN 0.657 nan 8.360 nan 0.000 0.466 65 A N 1.375 124.580 122.820 0.641 0.000 1.877 65 A HA -0.183 4.137 4.320 -0.000 0.000 0.216 65 A C 2.252 180.066 177.584 0.384 0.000 1.186 65 A CA 1.812 54.131 52.037 0.470 0.000 0.620 65 A CB -0.538 18.768 19.000 0.511 0.000 0.822 65 A HN 0.246 nan 8.150 nan 0.000 0.443 66 M N -1.602 118.176 119.600 0.296 0.000 2.175 66 M HA -0.166 4.314 4.480 -0.000 0.000 0.264 66 M C 2.075 178.053 176.300 -0.537 0.000 1.063 66 M CA 2.280 57.379 55.300 -0.335 0.000 1.119 66 M CB -0.260 32.064 32.600 -0.460 0.000 1.377 66 M HN 0.690 nan 8.290 nan 0.000 0.415 67 H N -0.382 118.604 119.070 -0.140 0.000 2.352 67 H HA -0.054 4.502 4.556 -0.000 0.000 0.299 67 H C 1.816 176.920 175.328 -0.374 0.000 1.097 67 H CA 2.288 58.231 56.048 -0.175 0.000 1.311 67 H CB -0.690 28.812 29.762 -0.435 0.000 1.377 67 H HN 0.451 nan 8.280 nan 0.000 0.504 68 G N 0.072 108.501 108.800 -0.618 0.000 2.440 68 G HA2 -0.366 3.594 3.960 -0.000 0.000 0.218 68 G HA3 -0.366 3.594 3.960 -0.000 0.000 0.218 68 G C 1.879 176.136 174.900 -1.072 0.000 1.154 68 G CA 0.943 45.201 45.100 -1.403 0.000 0.767 68 G HN 0.434 nan 8.290 nan 0.000 0.552 69 R N -0.023 120.060 120.500 -0.695 0.000 2.081 69 R HA -0.003 4.336 4.340 -0.000 0.000 0.235 69 R C 1.988 177.854 176.300 -0.724 0.000 1.131 69 R CA 1.448 57.122 56.100 -0.710 0.000 0.960 69 R CB -0.694 28.750 30.300 -1.427 0.000 0.856 69 R HN 0.363 nan 8.270 nan 0.000 0.436 70 F N -0.388 119.264 119.950 -0.498 0.000 2.619 70 F HA 0.192 4.719 4.527 -0.000 0.000 0.293 70 F C 2.295 177.908 175.800 -0.311 0.000 1.119 70 F CA 0.919 58.698 58.000 -0.368 0.000 1.445 70 F CB -0.112 38.694 39.000 -0.324 0.000 1.119 70 F HN 0.217 nan 8.300 nan 0.000 0.573 71 S N -1.354 114.163 115.700 -0.305 0.000 2.502 71 S HA 0.369 4.839 4.470 -0.000 0.000 0.215 71 S C 1.908 176.370 174.600 -0.230 0.000 1.009 71 S CA 0.470 58.487 58.200 -0.305 0.000 0.908 71 S CB 0.103 62.941 63.200 -0.603 0.000 0.801 71 S HN 0.467 nan 8.310 nan 0.000 0.505 72 G N 1.344 109.988 108.800 -0.259 0.000 2.189 72 G HA2 -0.265 3.695 3.960 -0.000 0.000 0.267 72 G HA3 -0.265 3.695 3.960 -0.000 0.000 0.267 72 G C -0.236 174.634 174.900 -0.051 0.000 0.975 72 G CA 0.439 45.492 45.100 -0.079 0.000 0.644 72 G HN 0.699 nan 8.290 nan 0.000 0.537 73 D N -0.685 119.563 120.400 -0.253 0.000 2.329 73 D HA 0.596 5.236 4.640 -0.000 0.000 0.232 73 D C 0.410 176.608 176.300 -0.170 0.000 1.088 73 D CA -0.946 53.007 54.000 -0.079 0.000 0.835 73 D CB 0.268 41.060 40.800 -0.013 0.000 1.078 73 D HN -0.002 nan 8.370 nan 0.000 0.495 74 F N 1.228 121.253 119.950 0.125 0.000 2.661 74 F HA 0.057 4.583 4.527 -0.000 0.000 0.306 74 F C 2.380 178.342 175.800 0.270 0.000 1.094 74 F CA -0.022 58.101 58.000 0.205 0.000 1.254 74 F CB 0.384 39.482 39.000 0.163 0.000 1.040 74 F HN 0.394 nan 8.300 nan 0.000 0.562 75 T N -2.957 111.800 114.554 0.338 0.000 2.867 75 T HA -0.093 4.257 4.350 -0.000 0.000 0.268 75 T C 2.398 177.264 174.700 0.278 0.000 1.057 75 T CA 1.369 63.635 62.100 0.276 0.000 1.136 75 T CB -0.790 68.200 68.868 0.203 0.000 0.874 75 T HN 0.295 nan 8.240 nan 0.000 0.466 76 G N 0.201 109.190 108.800 0.314 0.000 2.422 76 G HA2 -0.082 3.878 3.960 -0.000 0.000 0.218 76 G HA3 -0.082 3.878 3.960 -0.000 0.000 0.218 76 G C 1.235 176.302 174.900 0.278 0.000 1.146 76 G CA 0.605 45.889 45.100 0.307 0.000 0.769 76 G HN 0.512 nan 8.290 nan 0.000 0.547 77 F N 1.908 122.010 119.950 0.253 0.000 2.113 77 F HA -0.010 4.516 4.527 -0.000 0.000 0.297 77 F C 2.218 178.188 175.800 0.283 0.000 1.103 77 F CA 1.682 59.844 58.000 0.271 0.000 1.248 77 F CB -0.078 39.174 39.000 0.419 0.000 0.999 77 F HN 0.055 nan 8.300 nan 0.000 0.475 78 D N 0.533 121.122 120.400 0.314 0.000 2.149 78 D HA -0.227 4.413 4.640 -0.000 0.000 0.198 78 D C 2.160 178.528 176.300 0.113 0.000 0.990 78 D CA 1.377 55.495 54.000 0.197 0.000 0.839 78 D CB -0.392 40.547 40.800 0.232 0.000 0.948 78 D HN 0.346 nan 8.370 nan 0.000 0.460 79 K N 0.626 121.089 120.400 0.104 0.000 2.097 79 K HA -0.111 4.209 4.320 -0.000 0.000 0.205 79 K C 2.153 178.768 176.600 0.025 0.000 1.050 79 K CA 1.296 57.637 56.287 0.091 0.000 0.938 79 K CB 0.065 32.640 32.500 0.125 0.000 0.718 79 K HN 0.111 nan 8.250 nan 0.000 0.442 80 S N -0.410 115.184 115.700 -0.178 0.000 2.382 80 S HA -0.180 4.290 4.470 -0.000 0.000 0.228 80 S C 1.815 176.232 174.600 -0.306 0.000 1.027 80 S CA 0.909 58.844 58.200 -0.442 0.000 0.991 80 S CB -0.768 61.828 63.200 -1.008 0.000 0.823 80 S HN 0.515 nan 8.310 nan 0.000 0.469 81 W N 1.934 123.069 121.300 -0.276 0.000 2.388 81 W HA 0.055 4.715 4.660 -0.000 0.000 0.294 81 W C 3.018 179.504 176.519 -0.054 0.000 1.212 81 W CA 1.144 58.389 57.345 -0.167 0.000 1.271 81 W CB -0.461 28.876 29.460 -0.205 0.000 1.126 81 W HN 0.283 nan 8.180 nan 0.000 0.535 82 S N 0.052 115.863 115.700 0.186 0.000 2.356 82 S HA -0.197 4.273 4.470 -0.000 0.000 0.223 82 S C 1.840 176.496 174.600 0.093 0.000 1.032 82 S CA 1.564 59.841 58.200 0.129 0.000 1.005 82 S CB -0.865 62.394 63.200 0.099 0.000 0.867 82 S HN 0.033 nan 8.310 nan 0.000 0.449 83 V N 1.825 121.815 119.914 0.126 0.000 2.343 83 V HA -0.197 3.923 4.120 -0.000 0.000 0.247 83 V C 2.524 178.723 176.094 0.174 0.000 1.051 83 V CA 2.108 64.536 62.300 0.213 0.000 1.036 83 V CB -1.359 30.640 31.823 0.293 0.000 0.654 83 V HN 0.517 nan 8.190 nan 0.000 0.451 84 T N -0.592 114.003 114.554 0.068 0.000 2.684 84 T HA -0.270 4.079 4.350 -0.000 0.000 0.267 84 T C 1.892 176.606 174.700 0.023 0.000 1.036 84 T CA 1.976 64.074 62.100 -0.004 0.000 1.148 84 T CB -0.224 68.515 68.868 -0.215 0.000 0.863 84 T HN 0.622 nan 8.240 nan 0.000 0.436 85 E N 0.505 120.748 120.200 0.071 0.000 2.106 85 E HA -0.174 4.176 4.350 -0.000 0.000 0.192 85 E C 2.335 178.915 176.600 -0.034 0.000 0.984 85 E CA 0.900 57.335 56.400 0.059 0.000 0.806 85 E CB -0.048 29.752 29.700 0.167 0.000 0.750 85 E HN 0.517 nan 8.360 nan 0.000 0.458 86 Q N -1.163 118.561 119.800 -0.127 0.000 2.079 86 Q HA -0.174 4.166 4.340 -0.000 0.000 0.200 86 Q C 0.951 176.688 176.000 -0.438 0.000 0.974 86 Q CA 1.571 57.144 55.803 -0.383 0.000 0.840 86 Q CB 0.137 28.459 28.738 -0.693 0.000 0.898 86 Q HN 0.374 nan 8.270 nan 0.000 0.430 87 Y N -2.277 118.013 120.300 -0.017 0.000 2.526 87 Y HA 0.171 4.721 4.550 -0.000 0.000 0.265 87 Y C 1.142 176.992 175.900 -0.083 0.000 1.092 87 Y CA -0.022 58.031 58.100 -0.079 0.000 1.277 87 Y CB 0.725 39.124 38.460 -0.101 0.000 1.228 87 Y HN 0.021 nan 8.280 nan 0.000 0.507 88 L N -0.735 120.575 121.223 0.144 0.000 2.642 88 L HA 0.299 4.639 4.340 -0.000 0.000 0.233 88 L C -0.090 176.902 176.870 0.203 0.000 1.077 88 L CA 0.440 55.387 54.840 0.178 0.000 0.879 88 L CB 0.550 42.665 42.059 0.093 0.000 1.151 88 L HN -0.074 nan 8.230 nan 0.000 0.495 89 I N 1.308 121.915 120.570 0.062 0.000 2.304 89 I HA 0.232 4.402 4.170 -0.000 0.000 0.291 89 I C -2.092 173.991 176.117 -0.056 0.000 1.018 89 I CA -1.916 59.344 61.300 -0.066 0.000 1.260 89 I CB 0.968 38.792 38.000 -0.294 0.000 1.390 89 I HN -0.170 nan 8.210 nan 0.000 0.475 90 P HA 0.005 nan 4.420 nan 0.000 0.263 90 P C 0.204 177.383 177.300 -0.201 0.000 1.195 90 P CA -0.029 62.829 63.100 -0.404 0.000 0.762 90 P CB 0.337 31.428 31.700 -1.015 0.000 0.799 91 T N -0.164 114.314 114.554 -0.128 0.000 2.689 91 T HA 0.058 4.407 4.350 -0.000 0.000 0.308 91 T C 1.426 176.062 174.700 -0.107 0.000 1.021 91 T CA -0.175 61.871 62.100 -0.090 0.000 0.973 91 T CB 0.356 69.181 68.868 -0.072 0.000 1.113 91 T HN 0.496 nan 8.240 nan 0.000 0.522 92 E N 0.319 120.475 120.200 -0.073 0.000 2.118 92 E HA -0.187 4.163 4.350 -0.000 0.000 0.195 92 E C 1.845 178.396 176.600 -0.082 0.000 0.992 92 E CA 0.823 57.185 56.400 -0.064 0.000 0.804 92 E CB -0.147 29.532 29.700 -0.037 0.000 0.741 92 E HN 0.378 nan 8.360 nan 0.000 0.458 93 K N 0.720 121.059 120.400 -0.102 0.000 2.211 93 K HA -0.071 4.249 4.320 -0.000 0.000 0.203 93 K C 1.370 177.836 176.600 -0.223 0.000 1.050 93 K CA 1.126 57.328 56.287 -0.142 0.000 0.945 93 K CB -0.042 32.359 32.500 -0.165 0.000 0.732 93 K HN 0.335 nan 8.250 nan 0.000 0.451 94 D N 0.653 120.926 120.400 -0.213 0.000 2.271 94 D HA -0.064 4.576 4.640 -0.000 0.000 0.206 94 D C 0.445 176.588 176.300 -0.261 0.000 0.967 94 D CA 0.531 54.408 54.000 -0.205 0.000 0.867 94 D CB 0.376 41.025 40.800 -0.253 0.000 0.960 94 D HN 0.405 nan 8.370 nan 0.000 0.509 95 Q N 0.631 120.213 119.800 -0.364 0.000 3.122 95 Q HA 0.380 4.719 4.340 -0.000 0.000 0.282 95 Q C -2.883 172.939 176.000 -0.297 0.000 0.947 95 Q CA -1.843 53.599 55.803 -0.601 0.000 0.812 95 Q CB 1.185 29.860 28.738 -0.105 0.000 1.333 95 Q HN -0.229 nan 8.270 nan 0.000 0.430 96 P HA -0.084 nan 4.420 nan 0.000 0.260 96 P C 0.073 177.391 177.300 0.031 0.000 1.172 96 P CA 0.482 63.562 63.100 -0.033 0.000 0.760 96 P CB 0.663 32.395 31.700 0.053 0.000 0.773 97 N N 2.413 121.132 118.700 0.032 0.000 2.364 97 N HA -0.144 4.596 4.740 -0.000 0.000 0.183 97 N C 1.369 176.924 175.510 0.074 0.000 1.022 97 N CA 1.685 54.768 53.050 0.055 0.000 0.883 97 N CB -0.293 38.218 38.487 0.041 0.000 0.965 97 N HN 0.420 nan 8.380 nan 0.000 0.438 98 T N -3.640 110.956 114.554 0.070 0.000 2.759 98 T HA -0.070 4.280 4.350 -0.000 0.000 0.269 98 T C 2.005 176.759 174.700 0.089 0.000 1.042 98 T CA 1.589 63.735 62.100 0.076 0.000 1.140 98 T CB -0.521 68.389 68.868 0.070 0.000 0.864 98 T HN 0.001 nan 8.240 nan 0.000 0.455 99 S N 0.817 116.578 115.700 0.102 0.000 2.388 99 S HA 0.155 4.625 4.470 -0.000 0.000 0.223 99 S C 2.122 176.802 174.600 0.132 0.000 1.034 99 S CA 0.774 59.027 58.200 0.088 0.000 0.963 99 S CB -0.265 62.980 63.200 0.074 0.000 0.827 99 S HN 0.287 nan 8.310 nan 0.000 0.481 100 M N 2.097 121.799 119.600 0.169 0.000 2.159 100 M HA -0.040 4.440 4.480 -0.000 0.000 0.263 100 M C 2.307 178.704 176.300 0.162 0.000 1.063 100 M CA 1.304 56.702 55.300 0.162 0.000 1.110 100 M CB -1.901 30.777 32.600 0.130 0.000 1.374 100 M HN 0.445 nan 8.290 nan 0.000 0.411 101 S N -0.403 115.379 115.700 0.136 0.000 2.474 101 S HA -0.040 4.429 4.470 -0.000 0.000 0.235 101 S C 1.675 176.366 174.600 0.152 0.000 0.997 101 S CA 0.543 58.823 58.200 0.133 0.000 0.949 101 S CB -0.264 62.995 63.200 0.098 0.000 0.766 101 S HN 0.334 nan 8.310 nan 0.000 0.517 102 R N 0.357 120.958 120.500 0.168 0.000 2.320 102 R HA 0.266 4.606 4.340 -0.000 0.000 0.211 102 R C -0.256 176.171 176.300 0.211 0.000 0.931 102 R CA -0.310 55.892 56.100 0.170 0.000 1.071 102 R CB -1.011 29.394 30.300 0.174 0.000 1.025 102 R HN 0.610 nan 8.270 nan 0.000 0.495 103 Y N 1.802 122.166 120.300 0.106 0.000 2.610 103 Y HA -0.069 4.481 4.550 -0.000 0.000 0.332 103 Y C -0.023 175.925 175.900 0.081 0.000 1.201 103 Y CA -0.329 57.835 58.100 0.108 0.000 1.465 103 Y CB 0.399 38.909 38.460 0.083 0.000 1.283 103 Y HN -0.090 nan 8.280 nan 0.000 0.563 104 D N 5.090 125.134 120.400 -0.593 0.000 2.460 104 D HA 0.334 4.974 4.640 -0.000 0.000 0.232 104 D C 0.466 176.288 176.300 -0.798 0.000 1.079 104 D CA 0.119 53.832 54.000 -0.479 0.000 0.864 104 D CB 1.094 41.761 40.800 -0.221 0.000 1.048 104 D HN 0.747 nan 8.370 nan 0.000 0.523 105 A N 4.201 126.651 122.820 -0.617 0.000 2.131 105 A HA -0.177 4.143 4.320 -0.000 0.000 0.220 105 A C 1.621 179.005 177.584 -0.334 0.000 1.158 105 A CA 0.958 52.740 52.037 -0.425 0.000 0.665 105 A CB -0.166 18.756 19.000 -0.129 0.000 0.795 105 A HN 0.573 nan 8.150 nan 0.000 0.460 106 N N -0.676 117.869 118.700 -0.259 0.000 2.422 106 N HA 0.025 4.765 4.740 -0.000 0.000 0.181 106 N C 0.098 175.515 175.510 -0.155 0.000 1.080 106 N CA 0.550 53.492 53.050 -0.181 0.000 0.893 106 N CB 0.310 38.726 38.487 -0.119 0.000 0.973 106 N HN 0.274 nan 8.380 nan 0.000 0.456 107 K N 0.638 120.930 120.400 -0.180 0.000 2.992 107 K HA 0.246 4.566 4.320 -0.000 0.000 0.178 107 K C -2.110 174.444 176.600 -0.077 0.000 1.122 107 K CA -1.299 54.933 56.287 -0.091 0.000 0.926 107 K CB 2.132 34.600 32.500 -0.053 0.000 1.121 107 K HN -0.167 nan 8.250 nan 0.000 0.610 108 P HA -0.109 nan 4.420 nan 0.000 0.218 108 P C -0.085 177.460 177.300 0.409 0.000 1.148 108 P CA 0.776 63.947 63.100 0.118 0.000 0.822 108 P CB 0.458 32.261 31.700 0.172 0.000 0.784 109 A N -2.965 120.086 122.820 0.386 0.000 2.564 109 A HA 0.603 4.923 4.320 -0.000 0.000 0.291 109 A C -1.110 176.630 177.584 0.260 0.000 1.102 109 A CA -0.421 51.864 52.037 0.414 0.000 0.660 109 A CB 0.483 19.826 19.000 0.571 0.000 1.283 109 A HN -0.187 nan 8.150 nan 0.000 0.430 110 T N 0.958 115.592 114.554 0.132 0.000 2.794 110 T HA 0.486 4.836 4.350 -0.000 0.000 0.280 110 T C -0.533 174.084 174.700 -0.139 0.000 0.987 110 T CA 0.068 62.168 62.100 0.001 0.000 0.993 110 T CB 0.604 69.441 68.868 -0.052 0.000 0.939 110 T HN 0.556 nan 8.240 nan 0.000 0.449 111 Y N 2.794 122.817 120.300 -0.461 0.000 2.610 111 Y HA 0.377 4.927 4.550 -0.000 0.000 0.332 111 Y C -0.037 175.640 175.900 -0.372 0.000 1.201 111 Y CA -0.251 57.352 58.100 -0.828 0.000 1.465 111 Y CB 0.095 38.207 38.460 -0.581 0.000 1.283 111 Y HN 0.767 nan 8.280 nan 0.000 0.563 112 A N 8.126 130.239 122.820 -1.178 0.000 2.515 112 A HA 0.639 4.959 4.320 -0.000 0.000 0.298 112 A C -2.952 173.968 177.584 -1.106 0.000 1.059 112 A CA -1.849 49.670 52.037 -0.863 0.000 0.698 112 A CB 1.451 20.253 19.000 -0.329 0.000 1.289 112 A HN 0.569 nan 8.150 nan 0.000 0.404 113 P HA 0.293 nan 4.420 nan 0.000 0.274 113 P C -0.675 176.174 177.300 -0.750 0.000 1.231 113 P CA 0.059 62.765 63.100 -0.657 0.000 0.790 113 P CB 0.892 32.227 31.700 -0.610 0.000 0.951 114 E N 0.676 120.528 120.200 -0.581 0.000 2.242 114 E HA 0.483 4.833 4.350 -0.000 0.000 0.275 114 E C -0.776 175.434 176.600 -0.650 0.000 1.002 114 E CA -0.350 55.801 56.400 -0.414 0.000 0.841 114 E CB 0.655 30.281 29.700 -0.124 0.000 1.109 114 E HN 0.334 nan 8.360 nan 0.000 0.394 115 F N 0.519 120.449 119.950 -0.033 0.000 2.561 115 F HA 0.208 4.735 4.527 -0.000 0.000 0.321 115 F C 0.806 176.637 175.800 0.053 0.000 1.065 115 F CA -0.783 57.182 58.000 -0.059 0.000 0.934 115 F CB 1.655 40.517 39.000 -0.231 0.000 1.215 115 F HN 0.290 nan 8.300 nan 0.000 0.471 116 Q N 0.133 120.059 119.800 0.210 0.000 2.365 116 Q HA 0.119 4.459 4.340 -0.000 0.000 0.203 116 Q C -0.759 175.299 176.000 0.096 0.000 0.929 116 Q CA 0.401 56.259 55.803 0.092 0.000 0.948 116 Q CB 0.216 28.970 28.738 0.025 0.000 1.043 116 Q HN 0.421 nan 8.270 nan 0.000 0.505 117 D N -1.574 118.908 120.400 0.137 0.000 2.934 117 D HA 0.159 4.799 4.640 -0.000 0.000 0.230 117 D C -2.266 174.110 176.300 0.127 0.000 1.204 117 D CA -1.987 52.057 54.000 0.073 0.000 0.873 117 D CB 2.230 43.017 40.800 -0.021 0.000 1.645 117 D HN -0.243 nan 8.370 nan 0.000 0.502 118 P HA -0.121 nan 4.420 nan 0.000 0.221 118 P C 1.258 178.481 177.300 -0.129 0.000 1.145 118 P CA 0.986 64.154 63.100 0.114 0.000 0.795 118 P CB 0.177 31.933 31.700 0.094 0.000 0.775 119 S N -1.430 113.950 115.700 -0.532 0.000 2.515 119 S HA -0.010 4.459 4.470 -0.000 0.000 0.231 119 S C 1.609 175.770 174.600 -0.731 0.000 0.987 119 S CA 0.615 57.970 58.200 -1.409 0.000 0.936 119 S CB -0.633 61.912 63.200 -1.092 0.000 0.766 119 S HN 0.071 nan 8.310 nan 0.000 0.528 120 K N 0.402 120.572 120.400 -0.383 0.000 2.459 120 K HA 0.198 4.518 4.320 -0.000 0.000 0.193 120 K C -0.503 175.850 176.600 -0.411 0.000 1.030 120 K CA 0.157 56.128 56.287 -0.526 0.000 1.026 120 K CB -0.143 31.805 32.500 -0.919 0.000 0.809 120 K HN 0.502 nan 8.250 nan 0.000 0.504 121 Y N 2.013 122.270 120.300 -0.071 0.000 2.307 121 Y HA 0.163 4.713 4.550 -0.000 0.000 0.324 121 Y C -1.821 174.153 175.900 0.122 0.000 1.238 121 Y CA -2.621 55.551 58.100 0.121 0.000 1.280 121 Y CB 0.230 38.822 38.460 0.219 0.000 1.248 121 Y HN -0.022 nan 8.280 nan 0.000 0.508 122 P HA -0.003 nan 4.420 nan 0.000 0.271 122 P C -0.518 176.877 177.300 0.158 0.000 1.216 122 P CA -0.212 63.037 63.100 0.249 0.000 0.776 122 P CB 1.240 33.025 31.700 0.141 0.000 0.881 123 S N 3.649 119.462 115.700 0.188 0.000 2.523 123 S HA 0.365 4.835 4.470 -0.000 0.000 0.275 123 S C -2.250 172.397 174.600 0.078 0.000 1.281 123 S CA -1.600 56.673 58.200 0.121 0.000 1.050 123 S CB -0.248 62.941 63.200 -0.018 0.000 0.937 123 S HN 0.283 nan 8.310 nan 0.000 0.492 124 P HA 0.262 nan 4.420 nan 0.000 0.293 124 P C -0.634 176.658 177.300 -0.013 0.000 1.300 124 P CA -0.494 62.626 63.100 0.034 0.000 0.792 124 P CB 0.517 32.250 31.700 0.054 0.000 0.925 125 L N 3.088 124.291 121.223 -0.034 0.000 2.456 125 L HA 0.175 4.515 4.340 -0.000 0.000 0.272 125 L C 0.854 177.714 176.870 -0.017 0.000 1.189 125 L CA 0.685 55.488 54.840 -0.061 0.000 0.846 125 L CB 0.053 42.065 42.059 -0.078 0.000 1.111 125 L HN 0.375 nan 8.230 nan 0.000 0.475 126 D N 0.873 121.284 120.400 0.019 0.000 2.421 126 D HA 0.105 4.745 4.640 -0.000 0.000 0.254 126 D C 0.963 177.280 176.300 0.029 0.000 1.238 126 D CA -0.394 53.638 54.000 0.053 0.000 0.919 126 D CB 1.409 42.289 40.800 0.133 0.000 1.152 126 D HN 0.598 nan 8.370 nan 0.000 0.552 127 T N -0.395 114.153 114.554 -0.010 0.000 2.977 127 T HA -0.151 4.199 4.350 -0.000 0.000 0.271 127 T C 1.606 176.290 174.700 -0.027 0.000 1.105 127 T CA 1.286 63.372 62.100 -0.023 0.000 1.116 127 T CB -0.132 68.715 68.868 -0.035 0.000 0.878 127 T HN 0.243 nan 8.240 nan 0.000 0.509 128 S N -0.105 115.578 115.700 -0.028 0.000 2.527 128 S HA 0.101 4.571 4.470 -0.000 0.000 0.222 128 S C 0.876 175.431 174.600 -0.076 0.000 0.985 128 S CA -0.406 57.767 58.200 -0.044 0.000 0.921 128 S CB -0.267 62.911 63.200 -0.037 0.000 0.772 128 S HN 0.351 nan 8.310 nan 0.000 0.529 129 Q N 2.865 122.603 119.800 -0.103 0.000 2.314 129 Q HA 0.439 4.779 4.340 -0.000 0.000 0.258 129 Q C -2.609 173.285 176.000 -0.177 0.000 0.954 129 Q CA -2.243 53.428 55.803 -0.220 0.000 0.890 129 Q CB 0.194 28.653 28.738 -0.465 0.000 1.210 129 Q HN 0.248 nan 8.270 nan 0.000 0.410 130 P HA 0.094 nan 4.420 nan 0.000 0.268 130 P C -0.800 176.454 177.300 -0.077 0.000 1.205 130 P CA -0.032 62.999 63.100 -0.116 0.000 0.771 130 P CB 0.626 32.249 31.700 -0.128 0.000 0.858 131 V N 2.409 122.325 119.914 0.004 0.000 2.686 131 V HA 0.578 4.698 4.120 -0.000 0.000 0.306 131 V C 0.762 176.918 176.094 0.103 0.000 1.065 131 V CA -0.526 61.844 62.300 0.118 0.000 0.894 131 V CB 1.989 33.911 31.823 0.166 0.000 1.004 131 V HN 0.761 nan 8.190 nan 0.000 0.424 132 G N 3.473 112.382 108.800 0.182 0.000 2.588 132 G HA2 0.484 4.444 3.960 -0.000 0.000 0.278 132 G HA3 0.484 4.444 3.960 -0.000 0.000 0.278 132 G C -0.286 174.603 174.900 -0.020 0.000 1.307 132 G CA -0.628 44.547 45.100 0.125 0.000 1.016 132 G HN 0.647 nan 8.290 nan 0.000 0.503 133 R N -0.390 120.051 120.500 -0.098 0.000 2.486 133 R HA 0.268 4.608 4.340 -0.000 0.000 0.286 133 R C -1.044 174.942 176.300 -0.524 0.000 0.999 133 R CA -0.663 55.276 56.100 -0.267 0.000 0.993 133 R CB 1.442 31.649 30.300 -0.156 0.000 1.084 133 R HN 0.502 nan 8.270 nan 0.000 0.487 134 D N 3.488 123.458 120.400 -0.716 0.000 2.347 134 D HA 0.127 4.767 4.640 -0.000 0.000 0.235 134 D C -1.633 174.394 176.300 -0.455 0.000 1.149 134 D CA -2.289 51.208 54.000 -0.838 0.000 0.850 134 D CB 1.375 41.779 40.800 -0.661 0.000 1.061 134 D HN 0.243 nan 8.370 nan 0.000 0.487 135 P HA 0.075 nan 4.420 nan 0.000 0.251 135 P C 1.311 178.408 177.300 -0.338 0.000 1.223 135 P CA 0.246 63.123 63.100 -0.372 0.000 0.796 135 P CB 0.020 31.428 31.700 -0.485 0.000 1.068 136 I N -4.632 115.680 120.570 -0.429 0.000 3.854 136 I HA 0.155 4.325 4.170 -0.000 0.000 0.312 136 I C 1.944 177.922 176.117 -0.231 0.000 1.273 136 I CA 0.092 61.191 61.300 -0.335 0.000 1.298 136 I CB -0.668 37.053 38.000 -0.465 0.000 1.071 136 I HN -0.228 nan 8.210 nan 0.000 0.428 137 N N 2.508 121.131 118.700 -0.128 0.000 2.104 137 N HA -0.237 4.503 4.740 -0.000 0.000 0.190 137 N C 2.010 177.530 175.510 0.016 0.000 1.024 137 N CA 2.342 55.415 53.050 0.039 0.000 0.853 137 N CB 0.047 38.675 38.487 0.234 0.000 1.008 137 N HN 0.631 nan 8.380 nan 0.000 0.424 138 S N 0.185 115.880 115.700 -0.008 0.000 2.402 138 S HA -0.119 4.351 4.470 -0.000 0.000 0.229 138 S C 1.838 176.421 174.600 -0.029 0.000 1.021 138 S CA 0.733 58.930 58.200 -0.005 0.000 0.974 138 S CB -0.342 62.850 63.200 -0.012 0.000 0.800 138 S HN 0.411 nan 8.310 nan 0.000 0.484 139 Q N 1.027 120.794 119.800 -0.055 0.000 2.084 139 Q HA 0.049 4.389 4.340 -0.000 0.000 0.202 139 Q C 2.266 178.208 176.000 -0.098 0.000 0.978 139 Q CA 1.516 57.276 55.803 -0.072 0.000 0.844 139 Q CB -0.527 28.171 28.738 -0.067 0.000 0.898 139 Q HN 0.537 nan 8.270 nan 0.000 0.426 140 L N 0.404 121.573 121.223 -0.091 0.000 2.044 140 L HA -0.139 4.201 4.340 -0.000 0.000 0.205 140 L C 2.806 179.729 176.870 0.088 0.000 1.075 140 L CA 1.579 56.392 54.840 -0.044 0.000 0.747 140 L CB -0.898 41.047 42.059 -0.190 0.000 0.903 140 L HN 0.376 nan 8.230 nan 0.000 0.435 141 T N -4.023 110.575 114.554 0.073 0.000 2.788 141 T HA -0.202 4.148 4.350 -0.000 0.000 0.268 141 T C 2.078 176.794 174.700 0.027 0.000 1.044 141 T CA 1.430 63.583 62.100 0.088 0.000 1.139 141 T CB -0.434 68.482 68.868 0.079 0.000 0.867 141 T HN 0.237 nan 8.240 nan 0.000 0.454 142 S N 1.467 117.153 115.700 -0.023 0.000 2.368 142 S HA 0.066 4.536 4.470 -0.000 0.000 0.225 142 S C 2.417 176.937 174.600 -0.134 0.000 1.030 142 S CA 1.195 59.358 58.200 -0.062 0.000 0.999 142 S CB -0.869 62.292 63.200 -0.064 0.000 0.844 142 S HN 0.740 nan 8.310 nan 0.000 0.459 143 A N -0.491 122.180 122.820 -0.249 0.000 1.930 143 A HA 0.149 4.469 4.320 -0.000 0.000 0.215 143 A C 1.623 178.858 177.584 -0.581 0.000 1.176 143 A CA 1.126 52.855 52.037 -0.514 0.000 0.632 143 A CB -0.595 17.891 19.000 -0.857 0.000 0.819 143 A HN 0.703 nan 8.150 nan 0.000 0.445 144 Y N -1.496 118.800 120.300 -0.007 0.000 2.442 144 Y HA 0.391 4.941 4.550 -0.000 0.000 0.250 144 Y C 1.740 177.647 175.900 0.013 0.000 1.113 144 Y CA -0.232 57.876 58.100 0.012 0.000 1.273 144 Y CB 0.028 38.539 38.460 0.085 0.000 1.138 144 Y HN 0.394 nan 8.280 nan 0.000 0.522 145 G N 1.031 109.892 108.800 0.102 0.000 2.198 145 G HA2 -0.251 3.709 3.960 -0.000 0.000 0.260 145 G HA3 -0.251 3.709 3.960 -0.000 0.000 0.260 145 G C 0.204 175.154 174.900 0.084 0.000 1.025 145 G CA 0.871 46.011 45.100 0.067 0.000 0.769 145 G HN 0.468 nan 8.290 nan 0.000 0.507 146 T N -2.246 112.380 114.554 0.120 0.000 2.843 146 T HA 0.630 4.980 4.350 -0.000 0.000 0.302 146 T C 1.001 175.767 174.700 0.111 0.000 1.232 146 T CA 0.638 62.796 62.100 0.096 0.000 1.009 146 T CB 1.471 70.384 68.868 0.075 0.000 1.254 146 T HN 0.280 nan 8.240 nan 0.000 0.504 147 S N 1.592 117.340 115.700 0.081 0.000 2.556 147 S HA 0.302 4.772 4.470 -0.000 0.000 0.216 147 S C 0.834 175.441 174.600 0.011 0.000 0.970 147 S CA -0.223 58.019 58.200 0.071 0.000 0.912 147 S CB -0.219 63.032 63.200 0.083 0.000 0.790 147 S HN 0.601 nan 8.310 nan 0.000 0.504 148 M N 1.914 121.509 119.600 -0.008 0.000 2.248 148 M HA 0.205 4.685 4.480 -0.000 0.000 0.337 148 M C -0.373 175.765 176.300 -0.270 0.000 1.121 148 M CA 0.505 55.748 55.300 -0.095 0.000 1.155 148 M CB 0.253 32.813 32.600 -0.066 0.000 1.514 148 M HN 0.081 nan 8.290 nan 0.000 0.452 149 L N 2.079 122.994 121.223 -0.514 0.000 2.325 149 L HA 0.314 4.654 4.340 -0.000 0.000 0.279 149 L C -0.916 175.453 176.870 -0.835 0.000 1.054 149 L CA -0.648 53.652 54.840 -0.900 0.000 0.804 149 L CB 0.693 41.978 42.059 -1.290 0.000 1.200 149 L HN 0.579 nan 8.230 nan 0.000 0.436 150 Y N 2.144 121.608 120.300 -1.394 0.000 2.841 150 Y HA 0.607 5.156 4.550 -0.000 0.000 0.329 150 Y C 0.197 175.920 175.900 -0.295 0.000 1.062 150 Y CA -0.427 57.239 58.100 -0.723 0.000 1.281 150 Y CB 0.922 38.942 38.460 -0.734 0.000 1.147 150 Y HN 0.568 nan 8.280 nan 0.000 0.521 151 G N 4.287 112.924 108.800 -0.272 0.000 2.698 151 G HA2 0.373 4.333 3.960 -0.000 0.000 0.293 151 G HA3 0.373 4.333 3.960 -0.000 0.000 0.293 151 G C -1.471 173.442 174.900 0.021 0.000 1.437 151 G CA -1.169 43.929 45.100 -0.004 0.000 0.852 151 G HN 0.353 nan 8.290 nan 0.000 0.499 152 M N 1.501 121.134 119.600 0.056 0.000 2.200 152 M HA 0.190 4.670 4.480 -0.000 0.000 0.355 152 M C 0.325 176.746 176.300 0.202 0.000 1.283 152 M CA -0.512 54.842 55.300 0.091 0.000 1.124 152 M CB 0.892 33.519 32.600 0.045 0.000 1.625 152 M HN 0.735 nan 8.290 nan 0.000 0.463 153 H N 3.823 122.990 119.070 0.163 0.000 2.707 153 H HA -0.029 4.526 4.556 -0.000 0.000 0.359 153 H C 0.554 176.024 175.328 0.238 0.000 1.113 153 H CA 0.245 56.413 56.048 0.199 0.000 1.422 153 H CB 0.642 30.509 29.762 0.176 0.000 1.443 153 H HN 0.732 nan 8.280 nan 0.000 0.591 154 W N 5.607 126.536 121.300 -0.617 0.000 2.658 154 W HA 0.143 4.803 4.660 -0.000 0.000 0.263 154 W C -0.675 175.736 176.519 -0.180 0.000 1.274 154 W CA -0.025 57.141 57.345 -0.299 0.000 1.343 154 W CB 0.049 29.368 29.460 -0.236 0.000 1.106 154 W HN 0.395 nan 8.180 nan 0.000 0.615 155 I N 1.113 121.132 120.570 -0.918 0.000 2.752 155 I HA 0.493 4.663 4.170 -0.000 0.000 0.295 155 I C -1.950 174.028 176.117 -0.233 0.000 1.219 155 I CA -1.144 59.688 61.300 -0.780 0.000 1.030 155 I CB 2.225 39.228 38.000 -1.661 0.000 1.259 155 I HN -0.172 nan 8.210 nan 0.000 0.423 156 L N 6.326 127.453 121.223 -0.159 0.000 2.436 156 L HA 0.513 4.853 4.340 -0.000 0.000 0.268 156 L C -1.275 175.574 176.870 -0.035 0.000 0.974 156 L CA -0.197 54.589 54.840 -0.091 0.000 0.826 156 L CB 1.725 43.694 42.059 -0.150 0.000 1.291 156 L HN 0.544 nan 8.230 nan 0.000 0.406 157 D N 3.675 124.090 120.400 0.026 0.000 2.453 157 D HA 0.158 4.797 4.640 -0.000 0.000 0.223 157 D C 0.920 177.268 176.300 0.079 0.000 1.183 157 D CA -0.013 54.064 54.000 0.128 0.000 0.933 157 D CB 0.944 41.883 40.800 0.231 0.000 1.038 157 D HN 0.367 nan 8.370 nan 0.000 0.513 158 V N 3.028 122.993 119.914 0.084 0.000 2.343 158 V HA -0.150 3.970 4.120 -0.000 0.000 0.247 158 V C 1.245 177.366 176.094 0.044 0.000 1.051 158 V CA 1.542 63.852 62.300 0.017 0.000 1.036 158 V CB -0.141 31.716 31.823 0.057 0.000 0.654 158 V HN 0.540 nan 8.190 nan 0.000 0.451 159 D N -0.505 119.978 120.400 0.138 0.000 2.424 159 D HA 0.122 4.762 4.640 -0.000 0.000 0.220 159 D C 0.525 176.882 176.300 0.095 0.000 1.150 159 D CA -0.019 54.054 54.000 0.122 0.000 0.831 159 D CB -0.186 40.724 40.800 0.183 0.000 0.981 159 D HN 0.419 nan 8.370 nan 0.000 0.500 160 N N 0.031 118.780 118.700 0.082 0.000 2.740 160 N HA -0.237 4.503 4.740 -0.000 0.000 0.248 160 N C 0.408 175.913 175.510 -0.009 0.000 1.062 160 N CA 0.237 53.308 53.050 0.036 0.000 0.704 160 N CB -1.515 36.971 38.487 -0.002 0.000 0.968 160 N HN 0.415 nan 8.380 nan 0.000 0.547 161 W N -0.090 121.076 121.300 -0.223 0.000 2.402 161 W HA 0.024 4.684 4.660 -0.000 0.000 0.286 161 W C 1.389 177.540 176.519 -0.612 0.000 1.221 161 W CA 1.340 58.399 57.345 -0.477 0.000 1.257 161 W CB -0.434 28.546 29.460 -0.800 0.000 1.120 161 W HN 0.428 nan 8.180 nan 0.000 0.551 162 Y N -0.018 120.056 120.300 -0.377 0.000 2.457 162 Y HA 0.143 4.692 4.550 -0.000 0.000 0.292 162 Y C 2.376 177.755 175.900 -0.869 0.000 1.125 162 Y CA 1.606 59.294 58.100 -0.687 0.000 1.254 162 Y CB -0.502 37.637 38.460 -0.535 0.000 1.012 162 Y HN 0.094 nan 8.280 nan 0.000 0.555 163 G N -1.522 106.980 108.800 -0.497 0.000 2.157 163 G HA2 -0.301 3.659 3.960 -0.000 0.000 0.239 163 G HA3 -0.301 3.659 3.960 -0.000 0.000 0.239 163 G C 0.709 175.237 174.900 -0.619 0.000 0.982 163 G CA 0.322 45.121 45.100 -0.501 0.000 0.650 163 G HN 0.332 nan 8.290 nan 0.000 0.527 164 F N 1.187 120.909 119.950 -0.380 0.000 2.456 164 F HA 0.377 4.904 4.527 -0.000 0.000 0.298 164 F C 2.271 177.979 175.800 -0.153 0.000 1.104 164 F CA 1.539 59.232 58.000 -0.511 0.000 1.435 164 F CB -0.527 38.297 39.000 -0.294 0.000 1.078 164 F HN 0.933 nan 8.300 nan 0.000 0.546 165 G N 0.258 109.104 108.800 0.078 0.000 2.601 165 G HA2 -0.010 3.949 3.960 -0.000 0.000 0.252 165 G HA3 -0.010 3.949 3.960 -0.000 0.000 0.252 165 G C -0.311 174.659 174.900 0.116 0.000 1.294 165 G CA -0.510 44.646 45.100 0.094 0.000 0.912 165 G HN 0.750 nan 8.290 nan 0.000 0.574 166 A N -0.466 122.399 122.820 0.074 0.000 2.288 166 A HA 0.794 5.114 4.320 -0.000 0.000 0.320 166 A C 0.998 178.542 177.584 -0.067 0.000 1.217 166 A CA 0.685 52.733 52.037 0.018 0.000 0.840 166 A CB 0.484 19.475 19.000 -0.015 0.000 1.179 166 A HN 1.691 nan 8.150 nan 0.000 0.504 167 R N 1.280 121.650 120.500 -0.217 0.000 3.251 167 R HA -0.218 4.122 4.340 -0.000 0.000 0.249 167 R C 0.837 177.097 176.300 -0.066 0.000 0.949 167 R CA 0.768 56.452 56.100 -0.693 0.000 0.645 167 R CB -2.197 27.391 30.300 -1.187 0.000 1.065 167 R HN 2.310 nan 8.270 nan 0.000 0.452 168 A N -0.130 122.863 122.820 0.288 0.000 2.847 168 A HA -0.274 4.046 4.320 -0.000 0.000 0.263 168 A C 1.248 179.067 177.584 0.393 0.000 1.391 168 A CA 1.742 54.078 52.037 0.498 0.000 0.866 168 A CB -1.266 18.031 19.000 0.494 0.000 1.057 168 A HN 0.804 nan 8.150 nan 0.000 0.673 169 D N -1.657 118.897 120.400 0.258 0.000 2.348 169 D HA 0.330 4.970 4.640 -0.000 0.000 0.211 169 D C 1.651 178.101 176.300 0.250 0.000 0.998 169 D CA 1.280 55.396 54.000 0.194 0.000 0.873 169 D CB -0.725 40.130 40.800 0.092 0.000 0.925 169 D HN 1.808 nan 8.370 nan 0.000 0.524 170 G N -0.118 108.890 108.800 0.346 0.000 2.245 170 G HA2 -0.380 3.580 3.960 -0.000 0.000 0.264 170 G HA3 -0.380 3.580 3.960 -0.000 0.000 0.264 170 G C 1.211 176.170 174.900 0.099 0.000 0.985 170 G CA 1.506 46.778 45.100 0.287 0.000 0.625 170 G HN 0.749 nan 8.290 nan 0.000 0.536 171 T N -3.420 111.185 114.554 0.085 0.000 2.980 171 T HA 0.529 4.879 4.350 -0.000 0.000 0.252 171 T C 1.136 175.852 174.700 0.028 0.000 0.962 171 T CA 1.161 63.286 62.100 0.041 0.000 0.932 171 T CB 0.448 69.341 68.868 0.043 0.000 1.188 171 T HN 0.478 nan 8.240 nan 0.000 0.500 172 S N 2.238 117.960 115.700 0.036 0.000 2.603 172 S HA 0.521 4.991 4.470 -0.000 0.000 0.268 172 S C -0.229 174.382 174.600 0.018 0.000 1.317 172 S CA -0.689 57.526 58.200 0.025 0.000 1.012 172 S CB 0.672 63.884 63.200 0.021 0.000 0.926 172 S HN 0.767 nan 8.310 nan 0.000 0.539 173 K N 0.685 121.092 120.400 0.010 0.000 2.426 173 K HA 0.709 5.029 4.320 -0.000 0.000 0.251 173 K C -3.230 173.359 176.600 -0.018 0.000 0.941 173 K CA -2.046 54.236 56.287 -0.009 0.000 0.808 173 K CB 1.059 33.552 32.500 -0.011 0.000 1.265 173 K HN 0.221 nan 8.250 nan 0.000 0.432 174 P HA 0.108 nan 4.420 nan 0.000 0.279 174 P C -0.924 176.327 177.300 -0.081 0.000 1.276 174 P CA -0.727 62.312 63.100 -0.102 0.000 0.801 174 P CB 1.242 32.817 31.700 -0.209 0.000 1.127 175 S N -0.094 115.572 115.700 -0.057 0.000 2.498 175 S HA 0.430 4.900 4.470 -0.000 0.000 0.317 175 S C -1.106 173.494 174.600 0.001 0.000 1.090 175 S CA -0.574 57.635 58.200 0.013 0.000 1.089 175 S CB -0.275 62.985 63.200 0.099 0.000 0.997 175 S HN 0.180 nan 8.310 nan 0.000 0.470 176 Y N 5.224 125.558 120.300 0.056 0.000 2.496 176 Y HA 0.396 4.946 4.550 -0.000 0.000 0.334 176 Y C 0.658 176.538 175.900 -0.034 0.000 1.080 176 Y CA -0.032 58.080 58.100 0.020 0.000 1.355 176 Y CB 0.245 38.724 38.460 0.031 0.000 1.193 176 Y HN 0.631 nan 8.280 nan 0.000 0.523 177 I N 0.188 120.831 120.570 0.123 0.000 3.174 177 I HA 0.731 4.901 4.170 -0.000 0.000 0.313 177 I C -1.074 175.063 176.117 0.033 0.000 1.155 177 I CA -1.151 60.137 61.300 -0.021 0.000 0.977 177 I CB 2.676 40.657 38.000 -0.030 0.000 1.248 177 I HN 0.370 nan 8.210 nan 0.000 0.453 178 N N -0.262 118.397 118.700 -0.069 0.000 2.525 178 N HA 0.623 5.363 4.740 -0.000 0.000 0.270 178 N C -0.427 175.036 175.510 -0.079 0.000 1.321 178 N CA 0.178 53.257 53.050 0.049 0.000 0.797 178 N CB 2.490 41.062 38.487 0.141 0.000 1.529 178 N HN 0.960 nan 8.380 nan 0.000 0.491 179 T N -2.388 112.176 114.554 0.017 0.000 3.429 179 T HA 0.378 4.728 4.350 -0.000 0.000 0.212 179 T C 0.409 174.981 174.700 -0.214 0.000 0.980 179 T CA -0.044 61.944 62.100 -0.187 0.000 1.201 179 T CB -0.645 68.034 68.868 -0.316 0.000 1.289 179 T HN 0.208 nan 8.240 nan 0.000 0.346 180 F N 3.182 123.169 119.950 0.062 0.000 2.623 180 F HA 0.354 4.881 4.527 -0.000 0.000 0.383 180 F C 1.720 177.408 175.800 -0.187 0.000 1.077 180 F CA 0.154 58.142 58.000 -0.020 0.000 1.268 180 F CB 0.343 39.385 39.000 0.071 0.000 1.053 180 F HN 0.274 nan 8.300 nan 0.000 0.571 181 Q N 1.733 121.448 119.800 -0.143 0.000 1.925 181 Q HA 0.124 4.464 4.340 -0.000 0.000 0.211 181 Q C 0.533 176.277 176.000 -0.426 0.000 0.698 181 Q CA 0.151 55.702 55.803 -0.420 0.000 0.840 181 Q CB 0.620 28.673 28.738 -1.142 0.000 1.218 181 Q HN 0.665 nan 8.270 nan 0.000 0.432 182 R N 0.847 121.107 120.500 -0.401 0.000 2.865 182 R HA 0.471 4.810 4.340 -0.000 0.000 0.370 182 R C 0.358 176.408 176.300 -0.416 0.000 1.168 182 R CA 0.401 55.954 56.100 -0.911 0.000 1.058 182 R CB 1.094 30.996 30.300 -0.664 0.000 1.419 182 R HN 0.237 nan 8.270 nan 0.000 0.580 183 G N 1.963 110.653 108.800 -0.183 0.000 2.693 183 G HA2 -0.365 3.595 3.960 -0.000 0.000 0.226 183 G HA3 -0.365 3.595 3.960 -0.000 0.000 0.226 183 G C 0.639 175.460 174.900 -0.133 0.000 1.354 183 G CA 0.129 45.185 45.100 -0.073 0.000 0.873 183 G HN 0.524 nan 8.290 nan 0.000 0.562 184 E N -0.968 119.111 120.200 -0.202 0.000 2.274 184 E HA -0.041 4.309 4.350 -0.000 0.000 0.194 184 E C 1.776 178.369 176.600 -0.011 0.000 0.996 184 E CA 1.422 57.648 56.400 -0.290 0.000 0.840 184 E CB 0.008 29.507 29.700 -0.335 0.000 0.772 184 E HN 0.369 nan 8.360 nan 0.000 0.491 185 Q N 0.783 120.614 119.800 0.052 0.000 2.319 185 Q HA 0.086 4.425 4.340 -0.000 0.000 0.202 185 Q C -0.129 175.975 176.000 0.175 0.000 0.896 185 Q CA 0.207 56.076 55.803 0.110 0.000 0.942 185 Q CB 0.634 29.419 28.738 0.079 0.000 1.083 185 Q HN 0.416 nan 8.270 nan 0.000 0.510 186 E N 2.046 122.375 120.200 0.215 0.000 1.865 186 E HA 0.095 4.445 4.350 -0.000 0.000 0.269 186 E C -0.239 176.593 176.600 0.386 0.000 1.177 186 E CA -0.241 56.320 56.400 0.268 0.000 0.932 186 E CB 0.401 30.240 29.700 0.232 0.000 1.066 186 E HN 0.125 nan 8.360 nan 0.000 0.405 187 S N 2.461 118.354 115.700 0.321 0.000 2.626 187 S HA -0.042 4.427 4.470 -0.000 0.000 0.257 187 S C 1.346 176.151 174.600 0.343 0.000 1.288 187 S CA -0.063 58.335 58.200 0.329 0.000 0.980 187 S CB 1.313 64.717 63.200 0.341 0.000 0.975 187 S HN 0.484 nan 8.310 nan 0.000 0.577 188 T N -0.709 113.988 114.554 0.237 0.000 2.929 188 T HA -0.059 4.291 4.350 -0.000 0.000 0.271 188 T C 0.826 175.436 174.700 -0.151 0.000 1.085 188 T CA 1.298 63.350 62.100 -0.080 0.000 1.125 188 T CB -0.608 68.146 68.868 -0.189 0.000 0.874 188 T HN 0.674 nan 8.240 nan 0.000 0.494 189 W N 1.097 122.443 121.300 0.076 0.000 2.905 189 W HA 0.282 4.942 4.660 -0.000 0.000 0.251 189 W C 1.864 178.547 176.519 0.273 0.000 1.305 189 W CA -0.203 57.194 57.345 0.087 0.000 1.465 189 W CB 0.268 29.639 29.460 -0.148 0.000 1.122 189 W HN 0.355 nan 8.180 nan 0.000 0.659 190 E N -0.535 119.879 120.200 0.357 0.000 2.603 190 E HA 0.034 4.384 4.350 -0.000 0.000 0.211 190 E C 0.819 177.536 176.600 0.194 0.000 0.995 190 E CA -0.004 56.566 56.400 0.283 0.000 0.990 190 E CB 0.365 30.219 29.700 0.257 0.000 1.036 190 E HN -0.022 nan 8.360 nan 0.000 0.475 191 T N -1.431 113.191 114.554 0.112 0.000 2.874 191 T HA 0.519 4.869 4.350 -0.000 0.000 0.281 191 T C 0.257 174.982 174.700 0.043 0.000 0.994 191 T CA -0.610 61.502 62.100 0.020 0.000 1.015 191 T CB 1.276 70.034 68.868 -0.183 0.000 1.028 191 T HN -0.050 nan 8.240 nan 0.000 0.523 192 I N 2.263 122.880 120.570 0.080 0.000 2.405 192 I HA 0.320 4.490 4.170 -0.000 0.000 0.280 192 I C -2.508 173.611 176.117 0.003 0.000 1.027 192 I CA -2.669 58.689 61.300 0.097 0.000 1.161 192 I CB 1.777 39.896 38.000 0.198 0.000 1.300 192 I HN 0.414 nan 8.210 nan 0.000 0.463 193 P HA 0.020 nan 4.420 nan 0.000 0.265 193 P C -1.059 175.962 177.300 -0.466 0.000 1.193 193 P CA 0.025 62.904 63.100 -0.367 0.000 0.765 193 P CB 0.474 31.719 31.700 -0.758 0.000 0.823 194 Q N 3.924 123.346 119.800 -0.629 0.000 2.416 194 Q HA 0.498 4.838 4.340 -0.000 0.000 0.281 194 Q C -3.195 172.186 176.000 -1.032 0.000 1.067 194 Q CA -2.514 52.592 55.803 -1.162 0.000 0.809 194 Q CB 2.194 30.520 28.738 -0.686 0.000 1.418 194 Q HN 0.149 nan 8.270 nan 0.000 0.411 195 P HA 0.189 nan 4.420 nan 0.000 0.279 195 P C 0.392 177.501 177.300 -0.317 0.000 1.239 195 P CA -0.214 62.441 63.100 -0.743 0.000 0.789 195 P CB 1.094 32.425 31.700 -0.614 0.000 0.933 196 C N 1.155 120.336 119.300 -0.197 0.000 2.422 196 C HA -0.049 4.411 4.460 -0.000 0.000 0.279 196 C C 1.177 176.083 174.990 -0.140 0.000 1.305 196 C CA 0.144 58.993 59.018 -0.282 0.000 1.757 196 C CB -0.981 26.488 27.740 -0.450 0.000 1.962 196 C HN 0.584 nan 8.230 nan 0.000 0.499 197 W N 2.485 123.701 121.300 -0.139 0.000 2.278 197 W HA 0.367 5.027 4.660 -0.000 0.000 0.317 197 W C -1.195 175.352 176.519 0.046 0.000 1.030 197 W CA -0.069 57.270 57.345 -0.011 0.000 1.334 197 W CB 0.336 29.827 29.460 0.052 0.000 1.215 197 W HN 0.146 nan 8.180 nan 0.000 0.405 198 D N 4.365 124.737 120.400 -0.046 0.000 2.460 198 D HA 0.134 4.773 4.640 -0.000 0.000 0.232 198 D C 0.025 176.320 176.300 -0.007 0.000 1.079 198 D CA 0.032 54.095 54.000 0.105 0.000 0.864 198 D CB 0.933 41.846 40.800 0.188 0.000 1.048 198 D HN 0.488 nan 8.370 nan 0.000 0.523 199 E N 1.975 122.222 120.200 0.078 0.000 2.451 199 E HA 0.024 4.373 4.350 -0.000 0.000 0.194 199 E C -0.168 176.423 176.600 -0.014 0.000 1.027 199 E CA -0.330 56.029 56.400 -0.069 0.000 0.914 199 E CB 0.173 29.921 29.700 0.081 0.000 1.054 199 E HN 0.446 nan 8.360 nan 0.000 0.461 200 H N -1.304 117.846 119.070 0.134 0.000 3.237 200 H HA -0.146 4.409 4.556 -0.000 0.000 0.231 200 H C 1.073 176.410 175.328 0.014 0.000 1.148 200 H CA 0.786 56.894 56.048 0.100 0.000 1.155 200 H CB -1.260 28.556 29.762 0.090 0.000 1.210 200 H HN 0.151 nan 8.280 nan 0.000 0.317 201 K N -0.136 120.311 120.400 0.078 0.000 2.228 201 K HA 0.135 4.455 4.320 -0.000 0.000 0.202 201 K C 0.558 176.897 176.600 -0.434 0.000 1.051 201 K CA 0.769 56.900 56.287 -0.259 0.000 0.960 201 K CB 0.294 32.497 32.500 -0.494 0.000 0.743 201 K HN 0.164 nan 8.250 nan 0.000 0.458 202 F N -0.678 119.431 119.950 0.265 0.000 2.611 202 F HA 0.504 5.031 4.527 -0.000 0.000 0.324 202 F C 1.310 177.200 175.800 0.151 0.000 1.061 202 F CA -0.195 57.991 58.000 0.311 0.000 0.954 202 F CB 1.583 40.959 39.000 0.627 0.000 1.301 202 F HN 0.221 nan 8.300 nan 0.000 0.482 203 G N 0.571 109.457 108.800 0.143 0.000 2.554 203 G HA2 0.115 4.074 3.960 -0.000 0.000 0.253 203 G HA3 0.115 4.074 3.960 -0.000 0.000 0.253 203 G C 0.196 174.860 174.900 -0.394 0.000 1.172 203 G CA -0.300 44.492 45.100 -0.514 0.000 0.950 203 G HN 1.301 nan 8.290 nan 0.000 0.557 204 G N -1.677 106.809 108.800 -0.523 0.000 2.702 204 G HA2 0.549 4.509 3.960 -0.000 0.000 0.254 204 G HA3 0.549 4.509 3.960 -0.000 0.000 0.254 204 G C 0.887 175.465 174.900 -0.536 0.000 1.380 204 G CA 1.122 45.756 45.100 -0.776 0.000 1.042 204 G HN 1.099 nan 8.290 nan 0.000 0.557 205 Q N -1.610 117.788 119.800 -0.670 0.000 2.135 205 Q HA -0.122 4.218 4.340 -0.000 0.000 0.204 205 Q C 0.326 175.834 176.000 -0.820 0.000 0.981 205 Q CA 1.627 56.991 55.803 -0.731 0.000 0.856 205 Q CB -0.176 28.003 28.738 -0.930 0.000 0.902 205 Q HN 0.495 nan 8.270 nan 0.000 0.425 206 Y N -0.082 119.992 120.300 -0.376 0.000 2.685 206 Y HA 0.414 4.963 4.550 -0.000 0.000 0.339 206 Y C 1.000 176.625 175.900 -0.457 0.000 0.961 206 Y CA -0.211 57.459 58.100 -0.717 0.000 1.330 206 Y CB 0.402 38.566 38.460 -0.493 0.000 1.269 206 Y HN 0.337 nan 8.280 nan 0.000 0.566 207 G N 0.875 109.618 108.800 -0.096 0.000 2.622 207 G HA2 -0.383 3.577 3.960 -0.000 0.000 0.307 207 G HA3 -0.383 3.577 3.960 -0.000 0.000 0.307 207 G C 0.498 175.428 174.900 0.049 0.000 1.226 207 G CA 0.991 46.170 45.100 0.131 0.000 0.997 207 G HN 0.313 nan 8.290 nan 0.000 0.551 208 F N 1.072 121.173 119.950 0.252 0.000 2.682 208 F HA 0.448 4.975 4.527 -0.000 0.000 0.308 208 F C 2.377 178.208 175.800 0.051 0.000 1.093 208 F CA 0.178 58.292 58.000 0.190 0.000 1.244 208 F CB 0.111 39.216 39.000 0.175 0.000 1.052 208 F HN 0.202 nan 8.300 nan 0.000 0.573 209 L N 0.431 121.831 121.223 0.294 0.000 2.046 209 L HA -0.201 4.139 4.340 -0.000 0.000 0.208 209 L C 1.960 178.908 176.870 0.130 0.000 1.077 209 L CA 1.523 56.515 54.840 0.253 0.000 0.747 209 L CB -0.528 41.675 42.059 0.238 0.000 0.896 209 L HN 0.148 nan 8.230 nan 0.000 0.432 210 D N -0.312 120.161 120.400 0.122 0.000 2.336 210 D HA -0.076 4.564 4.640 -0.000 0.000 0.229 210 D C 1.926 178.176 176.300 -0.083 0.000 1.061 210 D CA 0.362 54.422 54.000 0.099 0.000 0.875 210 D CB -0.256 40.674 40.800 0.216 0.000 0.904 210 D HN 0.325 nan 8.370 nan 0.000 0.525 211 L N -1.101 119.841 121.223 -0.469 0.000 2.217 211 L HA -0.038 4.302 4.340 -0.000 0.000 0.211 211 L C 1.400 177.963 176.870 -0.512 0.000 1.107 211 L CA 0.874 55.187 54.840 -0.879 0.000 0.783 211 L CB -0.230 40.861 42.059 -1.613 0.000 0.919 211 L HN -0.026 nan 8.230 nan 0.000 0.442 212 F N -2.115 117.889 119.950 0.090 0.000 2.619 212 F HA 0.187 4.714 4.527 -0.000 0.000 0.281 212 F C 0.872 176.797 175.800 0.209 0.000 1.065 212 F CA -0.236 57.859 58.000 0.158 0.000 1.304 212 F CB -0.092 38.958 39.000 0.083 0.000 1.059 212 F HN -0.278 nan 8.300 nan 0.000 0.648 213 T N 0.810 115.533 114.554 0.281 0.000 2.886 213 T HA 0.431 4.780 4.350 -0.000 0.000 0.292 213 T C -0.995 173.763 174.700 0.096 0.000 1.012 213 T CA -0.789 61.410 62.100 0.165 0.000 0.982 213 T CB 2.727 71.660 68.868 0.108 0.000 1.018 213 T HN -0.114 nan 8.240 nan 0.000 0.451 214 K N 2.271 122.709 120.400 0.062 0.000 2.358 214 K HA 0.534 4.854 4.320 -0.000 0.000 0.260 214 K C -1.248 175.348 176.600 -0.006 0.000 0.956 214 K CA -0.596 55.710 56.287 0.032 0.000 0.834 214 K CB 1.118 33.644 32.500 0.044 0.000 1.102 214 K HN 0.500 nan 8.250 nan 0.000 0.431 215 D N 1.436 121.815 120.400 -0.034 0.000 2.449 215 D HA 0.293 4.933 4.640 -0.000 0.000 0.250 215 D C 0.697 176.961 176.300 -0.060 0.000 1.050 215 D CA -0.512 53.451 54.000 -0.062 0.000 1.024 215 D CB 1.918 42.658 40.800 -0.100 0.000 1.218 215 D HN 0.543 nan 8.370 nan 0.000 0.566 216 T N -0.512 114.002 114.554 -0.067 0.000 2.597 216 T HA -0.004 4.346 4.350 -0.000 0.000 0.267 216 T C 1.106 175.765 174.700 -0.069 0.000 1.053 216 T CA 1.716 63.780 62.100 -0.060 0.000 1.165 216 T CB -0.443 68.387 68.868 -0.063 0.000 0.863 216 T HN 0.497 nan 8.240 nan 0.000 0.427 217 G N 0.179 108.923 108.800 -0.095 0.000 3.075 217 G HA2 0.439 4.399 3.960 -0.000 0.000 0.156 217 G HA3 0.439 4.399 3.960 -0.000 0.000 0.156 217 G C -0.515 174.289 174.900 -0.161 0.000 1.403 217 G CA -0.418 44.619 45.100 -0.105 0.000 1.033 217 G HN 0.274 nan 8.290 nan 0.000 0.589 218 T N 2.531 116.971 114.554 -0.190 0.000 2.780 218 T HA 0.480 4.829 4.350 -0.000 0.000 0.294 218 T C -2.302 172.199 174.700 -0.331 0.000 0.949 218 T CA -0.429 61.462 62.100 -0.348 0.000 1.074 218 T CB 1.367 70.101 68.868 -0.224 0.000 0.910 218 T HN 0.127 nan 8.240 nan 0.000 0.501 219 P HA 0.310 nan 4.420 nan 0.000 0.264 219 P C -0.743 176.586 177.300 0.048 0.000 1.193 219 P CA -0.295 62.685 63.100 -0.199 0.000 0.763 219 P CB 0.321 31.887 31.700 -0.223 0.000 0.810 220 A N 3.728 126.625 122.820 0.129 0.000 2.322 220 A HA 0.248 4.568 4.320 -0.000 0.000 0.269 220 A C 0.136 177.869 177.584 0.248 0.000 1.094 220 A CA -0.573 51.597 52.037 0.222 0.000 0.807 220 A CB 0.195 19.364 19.000 0.281 0.000 1.047 220 A HN 0.471 nan 8.150 nan 0.000 0.487 221 K N 1.243 121.641 120.400 -0.003 0.000 2.451 221 K HA 0.248 4.567 4.320 -0.000 0.000 0.280 221 K C -0.032 176.492 176.600 -0.127 0.000 1.020 221 K CA 0.415 56.563 56.287 -0.232 0.000 1.008 221 K CB 0.203 32.490 32.500 -0.356 0.000 0.917 221 K HN 0.827 nan 8.250 nan 0.000 0.478 222 Q N 1.982 121.659 119.800 -0.204 0.000 2.578 222 Q HA 0.422 4.762 4.340 -0.000 0.000 0.284 222 Q C -1.227 174.534 176.000 -0.400 0.000 0.960 222 Q CA -1.068 54.539 55.803 -0.327 0.000 0.809 222 Q CB 0.928 29.628 28.738 -0.064 0.000 1.462 222 Q HN 0.476 nan 8.270 nan 0.000 0.392 223 F N -0.598 119.053 119.950 -0.498 0.000 2.523 223 F HA 0.879 5.406 4.527 -0.000 0.000 0.329 223 F C -0.830 174.664 175.800 -0.511 0.000 1.061 223 F CA -0.784 56.908 58.000 -0.514 0.000 0.967 223 F CB 1.738 40.482 39.000 -0.427 0.000 1.218 223 F HN 0.769 nan 8.300 nan 0.000 0.480 224 K N 1.029 121.053 120.400 -0.627 0.000 2.578 224 K HA 0.554 4.873 4.320 -0.000 0.000 0.269 224 K C -2.564 173.369 176.600 -1.112 0.000 0.941 224 K CA -0.911 54.960 56.287 -0.693 0.000 0.847 224 K CB 1.840 34.279 32.500 -0.102 0.000 1.397 224 K HN 0.805 nan 8.250 nan 0.000 0.422 225 Y N -0.101 119.791 120.300 -0.679 0.000 2.576 225 Y HA 0.530 5.080 4.550 -0.000 0.000 0.346 225 Y C -0.588 175.095 175.900 -0.361 0.000 1.018 225 Y CA -0.752 56.947 58.100 -0.669 0.000 1.050 225 Y CB 3.096 40.776 38.460 -1.301 0.000 1.280 225 Y HN 0.642 nan 8.280 nan 0.000 0.474 226 T N 1.849 116.586 114.554 0.305 0.000 2.881 226 T HA 0.231 4.581 4.350 -0.000 0.000 0.290 226 T C -0.911 173.904 174.700 0.191 0.000 1.000 226 T CA -1.038 61.187 62.100 0.209 0.000 0.978 226 T CB 1.224 70.205 68.868 0.189 0.000 0.997 226 T HN 0.574 nan 8.240 nan 0.000 0.443 227 N N 1.564 120.298 118.700 0.058 0.000 2.513 227 N HA 0.470 5.210 4.740 -0.000 0.000 0.274 227 N C -0.711 174.802 175.510 0.005 0.000 1.189 227 N CA -0.389 52.626 53.050 -0.060 0.000 0.975 227 N CB 1.103 39.209 38.487 -0.635 0.000 1.157 227 N HN 0.738 nan 8.380 nan 0.000 0.465 228 A N 4.204 127.029 122.820 0.009 0.000 2.511 228 A HA 0.409 4.728 4.320 -0.000 0.000 0.340 228 A C -1.790 175.757 177.584 -0.061 0.000 1.396 228 A CA -1.482 50.516 52.037 -0.066 0.000 0.887 228 A CB 1.000 19.935 19.000 -0.109 0.000 1.145 228 A HN 0.540 nan 8.150 nan 0.000 0.497 229 P HA -0.223 nan 4.420 nan 0.000 0.217 229 P C 1.070 178.348 177.300 -0.037 0.000 1.148 229 P CA 1.731 64.910 63.100 0.131 0.000 0.828 229 P CB 0.323 32.201 31.700 0.297 0.000 0.783 230 D N -0.628 119.544 120.400 -0.381 0.000 2.116 230 D HA -0.208 4.432 4.640 -0.000 0.000 0.193 230 D C 1.866 177.967 176.300 -0.330 0.000 0.998 230 D CA 1.696 55.368 54.000 -0.547 0.000 0.836 230 D CB -0.548 39.519 40.800 -1.221 0.000 0.951 230 D HN 0.022 nan 8.370 nan 0.000 0.449 231 A N 0.056 122.710 122.820 -0.277 0.000 1.873 231 A HA -0.126 4.194 4.320 -0.000 0.000 0.215 231 A C 1.957 179.488 177.584 -0.089 0.000 1.186 231 A CA 1.861 53.793 52.037 -0.174 0.000 0.616 231 A CB -0.636 18.304 19.000 -0.101 0.000 0.823 231 A HN 0.219 nan 8.150 nan 0.000 0.442 232 D N 0.154 120.547 120.400 -0.010 0.000 2.144 232 D HA 0.007 4.647 4.640 -0.000 0.000 0.199 232 D C 2.133 178.478 176.300 0.076 0.000 0.984 232 D CA 1.444 55.488 54.000 0.074 0.000 0.834 232 D CB -0.297 40.606 40.800 0.172 0.000 0.955 232 D HN 0.424 nan 8.370 nan 0.000 0.465 233 A N 0.574 123.426 122.820 0.053 0.000 1.930 233 A HA -0.175 4.144 4.320 -0.000 0.000 0.217 233 A C 2.131 179.681 177.584 -0.057 0.000 1.175 233 A CA 1.425 53.479 52.037 0.028 0.000 0.627 233 A CB -0.491 18.560 19.000 0.085 0.000 0.815 233 A HN 0.131 nan 8.150 nan 0.000 0.443 234 R N -0.314 120.104 120.500 -0.137 0.000 2.115 234 R HA -0.058 4.282 4.340 -0.000 0.000 0.230 234 R C 2.209 178.403 176.300 -0.176 0.000 1.111 234 R CA 1.280 57.225 56.100 -0.258 0.000 0.976 234 R CB -0.379 29.681 30.300 -0.399 0.000 0.870 234 R HN 0.426 nan 8.270 nan 0.000 0.445 235 A N 0.408 123.194 122.820 -0.057 0.000 1.908 235 A HA -0.121 4.199 4.320 -0.000 0.000 0.218 235 A C 2.228 179.963 177.584 0.250 0.000 1.181 235 A CA 1.692 53.772 52.037 0.072 0.000 0.627 235 A CB -0.582 18.454 19.000 0.060 0.000 0.818 235 A HN 0.219 nan 8.150 nan 0.000 0.445 236 V N 0.044 120.064 119.914 0.176 0.000 2.295 236 V HA -0.330 3.790 4.120 -0.000 0.000 0.246 236 V C 2.734 178.857 176.094 0.049 0.000 1.049 236 V CA 2.334 64.720 62.300 0.143 0.000 1.024 236 V CB -0.892 30.920 31.823 -0.019 0.000 0.648 236 V HN 0.782 nan 8.190 nan 0.000 0.447 237 Q N 0.058 119.854 119.800 -0.008 0.000 2.045 237 Q HA -0.270 4.070 4.340 -0.000 0.000 0.206 237 Q C 2.257 178.289 176.000 0.054 0.000 0.991 237 Q CA 2.386 58.205 55.803 0.028 0.000 0.851 237 Q CB -0.324 28.348 28.738 -0.109 0.000 0.911 237 Q HN 0.623 nan 8.270 nan 0.000 0.418 238 A N -0.148 122.653 122.820 -0.033 0.000 1.902 238 A HA -0.162 4.157 4.320 -0.000 0.000 0.217 238 A C 2.191 179.970 177.584 0.325 0.000 1.181 238 A CA 1.946 54.054 52.037 0.119 0.000 0.623 238 A CB -0.866 18.253 19.000 0.199 0.000 0.818 238 A HN 0.527 nan 8.150 nan 0.000 0.443 239 T N -1.712 113.105 114.554 0.438 0.000 2.904 239 T HA -0.104 4.246 4.350 -0.000 0.000 0.267 239 T C 1.737 176.605 174.700 0.279 0.000 1.059 239 T CA 1.354 63.792 62.100 0.564 0.000 1.137 239 T CB -0.405 68.947 68.868 0.806 0.000 0.879 239 T HN 0.566 nan 8.240 nan 0.000 0.467 240 Y N 0.646 120.882 120.300 -0.107 0.000 2.114 240 Y HA -0.234 4.315 4.550 -0.000 0.000 0.282 240 Y C 1.913 177.532 175.900 -0.468 0.000 1.165 240 Y CA 1.165 58.951 58.100 -0.524 0.000 1.148 240 Y CB -0.547 37.419 38.460 -0.824 0.000 0.972 240 Y HN 0.264 nan 8.280 nan 0.000 0.504 241 W N -0.155 120.921 121.300 -0.373 0.000 2.388 241 W HA -0.089 4.571 4.660 -0.000 0.000 0.294 241 W C 2.728 178.648 176.519 -0.998 0.000 1.212 241 W CA 1.426 58.180 57.345 -0.984 0.000 1.271 241 W CB -0.782 27.987 29.460 -1.152 0.000 1.126 241 W HN 0.145 nan 8.180 nan 0.000 0.535 242 A N 0.369 123.002 122.820 -0.313 0.000 1.917 242 A HA -0.319 4.001 4.320 -0.000 0.000 0.219 242 A C 1.606 179.006 177.584 -0.307 0.000 1.182 242 A CA 2.424 54.296 52.037 -0.276 0.000 0.633 242 A CB -1.125 17.250 19.000 -1.041 0.000 0.819 242 A HN 0.343 nan 8.150 nan 0.000 0.448 243 D N -1.408 118.801 120.400 -0.318 0.000 2.097 243 D HA -0.161 4.479 4.640 -0.000 0.000 0.195 243 D C 2.161 178.270 176.300 -0.320 0.000 0.989 243 D CA 1.462 55.295 54.000 -0.278 0.000 0.827 243 D CB -0.095 40.644 40.800 -0.101 0.000 0.966 243 D HN 0.337 nan 8.370 nan 0.000 0.456 244 Q N -0.416 119.097 119.800 -0.478 0.000 2.061 244 Q HA -0.158 4.182 4.340 -0.000 0.000 0.204 244 Q C 2.233 178.198 176.000 -0.059 0.000 0.984 244 Q CA 1.124 56.707 55.803 -0.366 0.000 0.846 244 Q CB -0.594 27.811 28.738 -0.556 0.000 0.902 244 Q HN 0.572 nan 8.270 nan 0.000 0.421 245 W N 0.260 121.555 121.300 -0.008 0.000 2.388 245 W HA 0.059 4.719 4.660 -0.000 0.000 0.294 245 W C 2.366 178.889 176.519 0.006 0.000 1.212 245 W CA 0.661 58.046 57.345 0.066 0.000 1.271 245 W CB -1.175 28.382 29.460 0.162 0.000 1.126 245 W HN 0.170 nan 8.180 nan 0.000 0.535 246 A N 0.718 123.451 122.820 -0.145 0.000 1.877 246 A HA -0.218 4.101 4.320 -0.000 0.000 0.216 246 A C 2.093 179.539 177.584 -0.230 0.000 1.186 246 A CA 1.974 53.634 52.037 -0.628 0.000 0.620 246 A CB -0.743 17.612 19.000 -1.076 0.000 0.822 246 A HN 0.236 nan 8.150 nan 0.000 0.443 247 K N -0.374 119.933 120.400 -0.156 0.000 2.057 247 K HA -0.163 4.157 4.320 -0.000 0.000 0.207 247 K C 1.848 178.436 176.600 -0.019 0.000 1.049 247 K CA 1.571 57.806 56.287 -0.088 0.000 0.931 247 K CB -0.219 32.229 32.500 -0.086 0.000 0.714 247 K HN 0.612 nan 8.250 nan 0.000 0.440 248 E N 0.554 120.775 120.200 0.036 0.000 2.331 248 E HA -0.203 4.147 4.350 -0.000 0.000 0.199 248 E C 1.131 177.765 176.600 0.056 0.000 1.008 248 E CA 0.974 57.415 56.400 0.069 0.000 0.843 248 E CB 0.102 29.881 29.700 0.132 0.000 0.761 248 E HN 0.376 nan 8.360 nan 0.000 0.507 249 Q N -1.107 118.725 119.800 0.054 0.000 2.159 249 Q HA 0.185 4.524 4.340 -0.000 0.000 0.217 249 Q C 0.655 176.675 176.000 0.033 0.000 0.818 249 Q CA 0.256 56.096 55.803 0.062 0.000 1.008 249 Q CB 1.540 30.353 28.738 0.125 0.000 1.148 249 Q HN 0.299 nan 8.270 nan 0.000 0.491 250 G N 1.873 110.674 108.800 0.002 0.000 2.168 250 G HA2 -0.268 3.692 3.960 -0.000 0.000 0.257 250 G HA3 -0.268 3.692 3.960 -0.000 0.000 0.257 250 G C 0.062 174.946 174.900 -0.027 0.000 0.997 250 G CA 0.438 45.531 45.100 -0.013 0.000 0.708 250 G HN 0.107 nan 8.290 nan 0.000 0.520 251 K N -0.317 120.047 120.400 -0.060 0.000 2.168 251 K HA 0.745 5.065 4.320 -0.000 0.000 0.239 251 K C -0.263 176.223 176.600 -0.191 0.000 0.999 251 K CA -0.398 55.830 56.287 -0.098 0.000 0.900 251 K CB 1.880 34.333 32.500 -0.079 0.000 1.111 251 K HN 0.237 nan 8.250 nan 0.000 0.452 252 S N 0.062 115.655 115.700 -0.178 0.000 2.538 252 S HA 0.364 4.834 4.470 -0.000 0.000 0.288 252 S C -0.554 173.947 174.600 -0.164 0.000 1.108 252 S CA -0.753 57.342 58.200 -0.176 0.000 0.971 252 S CB 1.001 64.138 63.200 -0.104 0.000 1.041 252 S HN 0.376 nan 8.310 nan 0.000 0.483 253 V N 2.872 122.681 119.914 -0.174 0.000 2.804 253 V HA 0.374 4.493 4.120 -0.000 0.000 0.360 253 V C 1.241 177.296 176.094 -0.065 0.000 1.282 253 V CA 0.286 62.560 62.300 -0.044 0.000 1.274 253 V CB -0.611 31.234 31.823 0.037 0.000 1.415 253 V HN 0.833 nan 8.190 nan 0.000 0.610 254 S N -0.353 115.283 115.700 -0.107 0.000 2.382 254 S HA -0.249 4.221 4.470 -0.000 0.000 0.228 254 S C 1.828 176.326 174.600 -0.169 0.000 1.027 254 S CA 2.172 60.278 58.200 -0.156 0.000 0.991 254 S CB -0.632 62.485 63.200 -0.138 0.000 0.823 254 S HN 0.692 nan 8.310 nan 0.000 0.469 255 T N 0.882 115.363 114.554 -0.121 0.000 2.951 255 T HA 0.045 4.395 4.350 -0.000 0.000 0.268 255 T C 1.851 176.415 174.700 -0.228 0.000 1.073 255 T CA 1.479 63.493 62.100 -0.143 0.000 1.134 255 T CB -0.700 68.118 68.868 -0.084 0.000 0.884 255 T HN 0.507 nan 8.240 nan 0.000 0.479 256 S N 0.295 115.868 115.700 -0.211 0.000 2.395 256 S HA 0.003 4.473 4.470 -0.000 0.000 0.225 256 S C 2.073 176.338 174.600 -0.558 0.000 1.027 256 S CA 0.778 58.696 58.200 -0.470 0.000 0.965 256 S CB -0.250 62.885 63.200 -0.109 0.000 0.812 256 S HN 0.375 nan 8.310 nan 0.000 0.482 257 V N 1.835 121.550 119.914 -0.332 0.000 2.332 257 V HA -0.167 3.953 4.120 -0.000 0.000 0.248 257 V C 2.591 178.382 176.094 -0.504 0.000 1.055 257 V CA 2.003 64.018 62.300 -0.474 0.000 1.038 257 V CB -1.405 30.058 31.823 -0.600 0.000 0.651 257 V HN 0.586 nan 8.190 nan 0.000 0.450 258 G N -0.407 108.152 108.800 -0.402 0.000 2.422 258 G HA2 -0.228 3.732 3.960 -0.000 0.000 0.218 258 G HA3 -0.228 3.732 3.960 -0.000 0.000 0.218 258 G C 1.662 176.356 174.900 -0.343 0.000 1.146 258 G CA 0.801 45.707 45.100 -0.323 0.000 0.769 258 G HN 0.488 nan 8.290 nan 0.000 0.547 259 K N 0.594 120.709 120.400 -0.474 0.000 2.025 259 K HA 0.110 4.430 4.320 -0.000 0.000 0.207 259 K C 2.955 179.321 176.600 -0.391 0.000 1.049 259 K CA 0.975 56.959 56.287 -0.504 0.000 0.933 259 K CB -0.243 31.807 32.500 -0.750 0.000 0.714 259 K HN 0.237 nan 8.250 nan 0.000 0.438 260 A N 1.362 123.847 122.820 -0.558 0.000 1.908 260 A HA -0.209 4.111 4.320 -0.000 0.000 0.218 260 A C 2.337 179.983 177.584 0.103 0.000 1.181 260 A CA 2.410 54.441 52.037 -0.009 0.000 0.627 260 A CB -1.237 17.892 19.000 0.215 0.000 0.818 260 A HN 0.527 nan 8.150 nan 0.000 0.445 261 T N -1.916 112.627 114.554 -0.018 0.000 2.857 261 T HA -0.141 4.209 4.350 -0.000 0.000 0.266 261 T C 1.889 176.626 174.700 0.061 0.000 1.048 261 T CA 1.659 63.776 62.100 0.029 0.000 1.139 261 T CB -0.272 68.559 68.868 -0.061 0.000 0.874 261 T HN 0.527 nan 8.240 nan 0.000 0.455 262 K N 0.605 120.996 120.400 -0.014 0.000 2.026 262 K HA -0.033 4.287 4.320 -0.000 0.000 0.208 262 K C 2.539 179.254 176.600 0.191 0.000 1.048 262 K CA 1.449 57.692 56.287 -0.074 0.000 0.929 262 K CB -0.396 31.821 32.500 -0.472 0.000 0.713 262 K HN 0.424 nan 8.250 nan 0.000 0.439 263 M N 0.176 119.991 119.600 0.357 0.000 2.082 263 M HA -0.137 4.343 4.480 -0.000 0.000 0.258 263 M C 1.932 178.449 176.300 0.362 0.000 1.069 263 M CA 2.260 57.846 55.300 0.477 0.000 1.102 263 M CB -0.459 32.438 32.600 0.495 0.000 1.336 263 M HN 0.353 nan 8.290 nan 0.000 0.404 264 G N -0.518 108.435 108.800 0.255 0.000 2.448 264 G HA2 -0.255 3.705 3.960 -0.000 0.000 0.219 264 G HA3 -0.255 3.705 3.960 -0.000 0.000 0.219 264 G C 1.144 176.270 174.900 0.377 0.000 1.127 264 G CA 1.168 46.392 45.100 0.206 0.000 0.766 264 G HN 0.479 nan 8.290 nan 0.000 0.552 265 D N -0.322 120.236 120.400 0.264 0.000 2.103 265 D HA -0.058 4.582 4.640 -0.000 0.000 0.199 265 D C 2.012 178.297 176.300 -0.026 0.000 0.978 265 D CA 0.540 54.642 54.000 0.168 0.000 0.829 265 D CB -0.137 40.740 40.800 0.128 0.000 0.981 265 D HN 0.387 nan 8.370 nan 0.000 0.464 266 Y N 0.148 120.490 120.300 0.070 0.000 2.293 266 Y HA -0.071 4.479 4.550 -0.000 0.000 0.291 266 Y C 2.086 177.926 175.900 -0.100 0.000 1.137 266 Y CA 0.332 58.428 58.100 -0.007 0.000 1.202 266 Y CB -0.246 38.242 38.460 0.046 0.000 0.990 266 Y HN 0.007 nan 8.280 nan 0.000 0.537 267 L N 0.836 122.186 121.223 0.211 0.000 2.261 267 L HA -0.189 4.151 4.340 -0.000 0.000 0.216 267 L C 1.968 178.693 176.870 -0.242 0.000 1.114 267 L CA 1.436 56.396 54.840 0.201 0.000 0.777 267 L CB -0.502 41.821 42.059 0.440 0.000 0.910 267 L HN 0.096 nan 8.230 nan 0.000 0.440 268 R N -2.043 118.133 120.500 -0.539 0.000 2.249 268 R HA -0.218 4.122 4.340 -0.000 0.000 0.230 268 R C 1.895 177.747 176.300 -0.746 0.000 1.121 268 R CA 1.385 56.733 56.100 -1.254 0.000 0.997 268 R CB -0.552 29.239 30.300 -0.849 0.000 0.867 268 R HN 0.376 nan 8.270 nan 0.000 0.465 269 Y N 0.854 120.855 120.300 -0.498 0.000 2.315 269 Y HA -0.210 4.340 4.550 -0.000 0.000 0.288 269 Y C 2.644 178.485 175.900 -0.098 0.000 1.154 269 Y CA 1.629 59.536 58.100 -0.321 0.000 1.229 269 Y CB -0.207 37.809 38.460 -0.740 0.000 0.980 269 Y HN 0.132 nan 8.280 nan 0.000 0.540 270 S N -1.112 114.611 115.700 0.039 0.000 2.555 270 S HA -0.112 4.358 4.470 -0.000 0.000 0.230 270 S C 1.527 176.256 174.600 0.215 0.000 0.978 270 S CA 0.439 58.781 58.200 0.237 0.000 0.934 270 S CB -0.807 62.607 63.200 0.357 0.000 0.766 270 S HN 0.241 nan 8.310 nan 0.000 0.533 271 F N 1.141 120.950 119.950 -0.235 0.000 2.661 271 F HA 0.425 4.952 4.527 -0.000 0.000 0.298 271 F C 0.392 175.357 175.800 -1.390 0.000 1.137 271 F CA -1.392 56.166 58.000 -0.737 0.000 1.454 271 F CB -0.925 37.508 39.000 -0.945 0.000 1.103 271 F HN 0.166 nan 8.300 nan 0.000 0.577 272 F N -0.152 119.483 119.950 -0.525 0.000 2.458 272 F HA 0.266 4.793 4.527 -0.000 0.000 0.330 272 F C 0.570 176.069 175.800 -0.503 0.000 1.082 272 F CA -1.743 55.887 58.000 -0.617 0.000 0.995 272 F CB 0.627 39.243 39.000 -0.639 0.000 1.170 272 F HN -0.293 nan 8.300 nan 0.000 0.478 273 D N 1.947 122.227 120.400 -0.200 0.000 2.478 273 D HA -0.043 4.596 4.640 -0.000 0.000 0.234 273 D C 1.326 177.501 176.300 -0.209 0.000 1.154 273 D CA 0.363 54.334 54.000 -0.048 0.000 0.874 273 D CB 0.865 41.716 40.800 0.086 0.000 1.198 273 D HN 0.600 nan 8.370 nan 0.000 0.455 274 K N 1.816 122.125 120.400 -0.151 0.000 2.034 274 K HA -0.246 4.073 4.320 -0.000 0.000 0.214 274 K C 0.431 176.827 176.600 -0.339 0.000 1.051 274 K CA 1.488 57.593 56.287 -0.303 0.000 0.931 274 K CB -0.130 32.137 32.500 -0.388 0.000 0.715 274 K HN 0.605 nan 8.250 nan 0.000 0.446 275 Y N -0.775 119.672 120.300 0.245 0.000 2.720 275 Y HA 0.235 4.785 4.550 -0.000 0.000 0.277 275 Y C -0.744 175.392 175.900 0.392 0.000 1.144 275 Y CA -0.668 57.649 58.100 0.362 0.000 1.221 275 Y CB -0.061 38.641 38.460 0.405 0.000 1.163 275 Y HN 0.024 nan 8.280 nan 0.000 0.537 276 F N -0.368 119.730 119.950 0.246 0.000 3.091 276 F HA -0.311 4.216 4.527 -0.000 0.000 0.288 276 F C 0.605 176.477 175.800 0.120 0.000 0.907 276 F CA 0.045 58.148 58.000 0.172 0.000 1.028 276 F CB -1.174 37.890 39.000 0.106 0.000 1.022 276 F HN 0.081 nan 8.300 nan 0.000 0.665 277 R N 1.007 121.619 120.500 0.187 0.000 2.531 277 R HA 0.322 4.662 4.340 -0.000 0.000 0.273 277 R C 0.641 176.989 176.300 0.081 0.000 1.070 277 R CA -0.768 55.358 56.100 0.043 0.000 1.112 277 R CB 0.599 30.775 30.300 -0.207 0.000 1.049 277 R HN 0.258 nan 8.270 nan 0.000 0.508 278 K N 1.806 122.237 120.400 0.053 0.000 2.489 278 K HA 0.041 4.361 4.320 -0.000 0.000 0.278 278 K C 0.322 176.971 176.600 0.082 0.000 1.000 278 K CA -0.045 56.283 56.287 0.069 0.000 1.012 278 K CB 0.337 32.867 32.500 0.050 0.000 0.903 278 K HN 0.254 nan 8.250 nan 0.000 0.485 279 I N 2.502 123.123 120.570 0.084 0.000 2.517 279 I HA -0.016 4.153 4.170 -0.000 0.000 0.285 279 I C 1.556 177.734 176.117 0.103 0.000 1.106 279 I CA 0.799 62.161 61.300 0.103 0.000 1.402 279 I CB -0.360 37.688 38.000 0.080 0.000 1.399 279 I HN 1.029 nan 8.210 nan 0.000 0.535 280 G N 5.780 114.651 108.800 0.118 0.000 2.179 280 G HA2 -0.276 3.684 3.960 -0.000 0.000 0.260 280 G HA3 -0.276 3.684 3.960 -0.000 0.000 0.260 280 G C 0.417 175.362 174.900 0.075 0.000 0.977 280 G CA -0.133 45.026 45.100 0.098 0.000 0.641 280 G HN 0.614 nan 8.290 nan 0.000 0.533 281 Q N -0.249 119.593 119.800 0.071 0.000 3.230 281 Q HA 0.220 4.559 4.340 -0.000 0.000 0.303 281 Q C -1.904 174.114 176.000 0.031 0.000 0.884 281 Q CA -1.328 54.502 55.803 0.045 0.000 0.859 281 Q CB 1.995 30.750 28.738 0.029 0.000 1.432 281 Q HN 0.332 nan 8.270 nan 0.000 0.403 282 P HA -0.153 nan 4.420 nan 0.000 0.226 282 P C 1.222 178.428 177.300 -0.156 0.000 1.153 282 P CA 1.120 64.236 63.100 0.026 0.000 0.777 282 P CB 0.306 32.182 31.700 0.294 0.000 0.794 283 S N -1.768 113.890 115.700 -0.070 0.000 2.481 283 S HA -0.066 4.404 4.470 -0.000 0.000 0.231 283 S C 1.012 175.535 174.600 -0.128 0.000 0.996 283 S CA 0.223 58.359 58.200 -0.106 0.000 0.942 283 S CB -0.776 62.398 63.200 -0.044 0.000 0.768 283 S HN 0.243 nan 8.310 nan 0.000 0.520 284 Q N 1.091 120.832 119.800 -0.098 0.000 2.256 284 Q HA 0.686 5.026 4.340 -0.000 0.000 0.257 284 Q C -0.579 175.380 176.000 -0.067 0.000 0.936 284 Q CA -0.598 55.163 55.803 -0.068 0.000 0.903 284 Q CB 1.745 30.466 28.738 -0.028 0.000 1.263 284 Q HN 0.436 nan 8.270 nan 0.000 0.440 285 A N 1.972 124.762 122.820 -0.051 0.000 2.520 285 A HA 0.426 4.746 4.320 -0.000 0.000 0.245 285 A C 0.593 178.193 177.584 0.027 0.000 1.072 285 A CA 0.299 52.330 52.037 -0.010 0.000 0.761 285 A CB 0.010 19.004 19.000 -0.009 0.000 1.004 285 A HN 0.783 nan 8.150 nan 0.000 0.499 286 G N 0.545 109.392 108.800 0.078 0.000 2.636 286 G HA2 0.392 4.351 3.960 -0.000 0.000 0.246 286 G HA3 0.392 4.351 3.960 -0.000 0.000 0.246 286 G C 0.834 175.777 174.900 0.072 0.000 1.216 286 G CA 0.432 45.592 45.100 0.100 0.000 0.854 286 G HN 1.274 nan 8.290 nan 0.000 0.572 287 T N -2.394 112.202 114.554 0.070 0.000 3.085 287 T HA 0.549 4.899 4.350 -0.000 0.000 0.264 287 T C 1.163 175.890 174.700 0.044 0.000 1.019 287 T CA 0.800 62.926 62.100 0.042 0.000 0.910 287 T CB 0.287 69.180 68.868 0.041 0.000 1.059 287 T HN 1.822 nan 8.240 nan 0.000 0.542 288 G N 1.015 109.858 108.800 0.072 0.000 1.930 288 G HA2 -0.050 3.910 3.960 -0.000 0.000 0.054 288 G HA3 -0.050 3.910 3.960 -0.000 0.000 0.054 288 G C -0.113 174.882 174.900 0.158 0.000 0.902 288 G CA -0.243 44.879 45.100 0.037 0.000 1.168 288 G HN 0.131 nan 8.290 nan 0.000 0.383 289 Y N 3.046 123.460 120.300 0.190 0.000 2.583 289 Y HA 0.083 4.632 4.550 -0.000 0.000 0.293 289 Y C 2.560 178.506 175.900 0.077 0.000 1.157 289 Y CA 1.561 59.771 58.100 0.183 0.000 1.315 289 Y CB 0.120 38.671 38.460 0.151 0.000 1.021 289 Y HN 0.493 nan 8.280 nan 0.000 0.536 290 D N -0.690 119.842 120.400 0.220 0.000 2.350 290 D HA -0.122 4.518 4.640 -0.000 0.000 0.216 290 D C 1.628 177.988 176.300 0.100 0.000 0.968 290 D CA 0.990 55.071 54.000 0.134 0.000 0.894 290 D CB -0.342 40.524 40.800 0.109 0.000 0.909 290 D HN 0.219 nan 8.370 nan 0.000 0.520 291 A N -0.351 122.557 122.820 0.147 0.000 2.275 291 A HA 0.568 4.888 4.320 -0.000 0.000 0.212 291 A C 1.105 178.646 177.584 -0.072 0.000 1.201 291 A CA 0.113 52.236 52.037 0.142 0.000 0.843 291 A CB -0.109 19.089 19.000 0.331 0.000 0.873 291 A HN 0.318 nan 8.150 nan 0.000 0.492 292 A N 0.398 123.002 122.820 -0.359 0.000 2.260 292 A HA 0.528 4.848 4.320 -0.000 0.000 0.308 292 A C 0.572 177.665 177.584 -0.819 0.000 1.254 292 A CA -0.259 51.129 52.037 -1.082 0.000 0.874 292 A CB -0.133 17.896 19.000 -1.618 0.000 1.153 292 A HN 0.670 nan 8.150 nan 0.000 0.527 293 H N 0.291 119.031 119.070 -0.550 0.000 2.551 293 H HA 0.127 4.683 4.556 -0.000 0.000 0.266 293 H C -0.169 174.930 175.328 -0.381 0.000 0.964 293 H CA 0.476 56.307 56.048 -0.362 0.000 1.180 293 H CB -0.634 28.990 29.762 -0.230 0.000 1.408 293 H HN 0.732 nan 8.280 nan 0.000 0.563 294 Y N -0.899 119.064 120.300 -0.562 0.000 4.604 294 Y HA -0.242 4.308 4.550 -0.000 0.000 0.230 294 Y C -0.281 175.181 175.900 -0.728 0.000 1.066 294 Y CA 0.363 57.916 58.100 -0.913 0.000 1.990 294 Y CB -2.278 35.738 38.460 -0.740 0.000 1.619 294 Y HN 0.255 nan 8.280 nan 0.000 0.649 295 L N 0.114 121.293 121.223 -0.073 0.000 2.352 295 L HA 0.463 4.803 4.340 -0.000 0.000 0.269 295 L C 0.553 177.521 176.870 0.163 0.000 1.034 295 L CA -1.147 53.642 54.840 -0.085 0.000 0.806 295 L CB 1.070 42.914 42.059 -0.359 0.000 1.244 295 L HN -0.052 nan 8.230 nan 0.000 0.447 296 L N 1.976 123.321 121.223 0.203 0.000 2.433 296 L HA 0.130 4.470 4.340 -0.000 0.000 0.284 296 L C 0.719 177.746 176.870 0.261 0.000 1.120 296 L CA -0.117 54.927 54.840 0.340 0.000 0.879 296 L CB 0.274 42.558 42.059 0.375 0.000 1.232 296 L HN 0.763 nan 8.230 nan 0.000 0.454 297 S N 2.299 118.156 115.700 0.261 0.000 2.652 297 S HA 0.115 4.585 4.470 -0.000 0.000 0.267 297 S C 0.894 175.602 174.600 0.179 0.000 1.201 297 S CA -0.706 57.572 58.200 0.129 0.000 0.996 297 S CB 0.743 63.995 63.200 0.087 0.000 1.054 297 S HN 0.736 nan 8.310 nan 0.000 0.561 298 W N 1.184 122.394 121.300 -0.151 0.000 2.425 298 W HA 0.067 4.727 4.660 -0.000 0.000 0.277 298 W C -0.289 176.365 176.519 0.225 0.000 1.231 298 W CA 0.993 58.273 57.345 -0.109 0.000 1.248 298 W CB -0.086 29.330 29.460 -0.073 0.000 1.117 298 W HN 0.805 nan 8.180 nan 0.000 0.568 299 Y N -2.479 117.994 120.300 0.290 0.000 2.702 299 Y HA 0.390 4.940 4.550 -0.000 0.000 0.336 299 Y C -1.429 174.675 175.900 0.339 0.000 1.203 299 Y CA -2.291 55.944 58.100 0.224 0.000 1.072 299 Y CB -0.162 38.403 38.460 0.175 0.000 1.327 299 Y HN -0.008 nan 8.280 nan 0.000 0.456 300 Y N 0.299 120.857 120.300 0.431 0.000 2.602 300 Y HA 1.060 5.609 4.550 -0.000 0.000 0.342 300 Y C -1.015 175.234 175.900 0.581 0.000 1.029 300 Y CA -1.406 56.957 58.100 0.437 0.000 1.080 300 Y CB 1.913 40.564 38.460 0.318 0.000 1.284 300 Y HN 1.110 nan 8.280 nan 0.000 0.485 301 A N 1.466 124.705 122.820 0.698 0.000 2.572 301 A HA 0.815 5.135 4.320 -0.000 0.000 0.295 301 A C -2.032 175.843 177.584 0.485 0.000 1.072 301 A CA -0.554 51.814 52.037 0.552 0.000 0.691 301 A CB 0.976 20.267 19.000 0.485 0.000 1.291 301 A HN 1.281 nan 8.150 nan 0.000 0.404 302 W N 0.159 121.300 121.300 -0.265 0.000 3.074 302 W HA 0.814 5.474 4.660 -0.000 0.000 0.332 302 W C -0.177 175.630 176.519 -1.187 0.000 1.253 302 W CA -0.365 56.467 57.345 -0.855 0.000 1.180 302 W CB 0.812 30.036 29.460 -0.394 0.000 1.445 302 W HN 1.571 nan 8.180 nan 0.000 0.573 303 G N -0.204 107.591 108.800 -1.675 0.000 2.489 303 G HA2 0.733 4.693 3.960 -0.000 0.000 0.305 303 G HA3 0.733 4.693 3.960 -0.000 0.000 0.305 303 G C -0.883 173.157 174.900 -1.434 0.000 1.311 303 G CA 0.006 44.269 45.100 -1.395 0.000 0.813 303 G HN 1.787 nan 8.290 nan 0.000 0.480 304 G N -2.119 105.569 108.800 -1.853 0.000 2.342 304 G HA2 0.649 4.609 3.960 -0.000 0.000 0.297 304 G HA3 0.649 4.609 3.960 -0.000 0.000 0.297 304 G C -0.174 173.516 174.900 -2.016 0.000 1.313 304 G CA 0.403 44.473 45.100 -1.716 0.000 0.830 304 G HN 1.597 nan 8.290 nan 0.000 0.506 305 G N -1.140 106.403 108.800 -2.095 0.000 2.467 305 G HA2 0.495 4.455 3.960 -0.000 0.000 0.257 305 G HA3 0.495 4.455 3.960 -0.000 0.000 0.257 305 G C 0.777 175.394 174.900 -0.471 0.000 1.227 305 G CA -0.419 43.927 45.100 -1.256 0.000 0.835 305 G HN 0.560 nan 8.290 nan 0.000 0.556 306 I N 0.500 120.880 120.570 -0.317 0.000 2.494 306 I HA 0.034 4.204 4.170 -0.000 0.000 0.250 306 I C 1.746 177.825 176.117 -0.064 0.000 1.112 306 I CA 0.856 62.012 61.300 -0.239 0.000 1.438 306 I CB 0.184 37.898 38.000 -0.477 0.000 1.111 306 I HN 0.586 nan 8.210 nan 0.000 0.431 307 D N -0.488 119.895 120.400 -0.028 0.000 2.398 307 D HA 0.052 4.692 4.640 -0.000 0.000 0.210 307 D C 0.502 176.852 176.300 0.083 0.000 1.094 307 D CA 0.095 54.118 54.000 0.038 0.000 0.839 307 D CB 0.084 40.904 40.800 0.033 0.000 0.963 307 D HN 0.262 nan 8.370 nan 0.000 0.506 308 S N -0.789 114.981 115.700 0.117 0.000 2.685 308 S HA 0.651 5.121 4.470 -0.000 0.000 0.282 308 S C -0.486 174.195 174.600 0.135 0.000 1.159 308 S CA -0.706 57.606 58.200 0.186 0.000 0.833 308 S CB 1.380 64.754 63.200 0.291 0.000 1.151 308 S HN 0.145 nan 8.310 nan 0.000 0.485 309 T N 0.385 115.064 114.554 0.210 0.000 2.821 309 T HA 0.710 5.060 4.350 -0.000 0.000 0.307 309 T C -0.498 174.356 174.700 0.257 0.000 1.034 309 T CA -0.560 61.607 62.100 0.111 0.000 0.953 309 T CB -0.289 68.649 68.868 0.117 0.000 0.968 309 T HN 1.001 nan 8.240 nan 0.000 0.462 310 W N 1.150 122.506 121.300 0.093 0.000 3.057 310 W HA 0.647 5.307 4.660 -0.000 0.000 0.328 310 W C -1.503 175.089 176.519 0.122 0.000 1.232 310 W CA -0.999 56.411 57.345 0.107 0.000 1.187 310 W CB 0.439 29.954 29.460 0.092 0.000 1.417 310 W HN 0.935 nan 8.180 nan 0.000 0.569 311 S N 0.225 116.191 115.700 0.444 0.000 2.636 311 S HA 0.832 5.302 4.470 -0.000 0.000 0.268 311 S C -1.389 173.561 174.600 0.584 0.000 1.159 311 S CA -0.812 57.552 58.200 0.274 0.000 0.815 311 S CB 2.330 65.604 63.200 0.124 0.000 1.130 311 S HN 1.260 nan 8.310 nan 0.000 0.471 312 W N -0.246 121.294 121.300 0.400 0.000 3.137 312 W HA 0.790 5.450 4.660 -0.000 0.000 0.324 312 W C -2.523 174.226 176.519 0.383 0.000 1.253 312 W CA -1.242 56.377 57.345 0.457 0.000 1.183 312 W CB 0.396 30.079 29.460 0.371 0.000 1.424 312 W HN 0.760 nan 8.180 nan 0.000 0.566 313 I N 3.318 124.299 120.570 0.685 0.000 2.722 313 I HA 0.505 4.675 4.170 -0.000 0.000 0.295 313 I C -0.263 176.253 176.117 0.665 0.000 1.161 313 I CA -1.213 60.330 61.300 0.405 0.000 1.032 313 I CB 2.548 40.474 38.000 -0.123 0.000 1.244 313 I HN 0.463 nan 8.210 nan 0.000 0.421 314 I N 0.805 121.742 120.570 0.612 0.000 2.785 314 I HA 0.892 5.061 4.170 -0.000 0.000 0.302 314 I C 0.098 176.406 176.117 0.318 0.000 1.069 314 I CA -0.491 61.074 61.300 0.442 0.000 1.045 314 I CB 2.066 40.259 38.000 0.321 0.000 1.236 314 I HN 0.589 nan 8.210 nan 0.000 0.429 315 G N 1.927 110.760 108.800 0.054 0.000 2.882 315 G HA2 0.572 4.532 3.960 -0.000 0.000 0.164 315 G HA3 0.572 4.532 3.960 -0.000 0.000 0.164 315 G C -0.799 174.002 174.900 -0.166 0.000 1.429 315 G CA -0.436 44.682 45.100 0.030 0.000 1.059 315 G HN 0.760 nan 8.290 nan 0.000 0.581 316 S N -2.326 113.216 115.700 -0.264 0.000 2.533 316 S HA 0.467 4.936 4.470 -0.000 0.000 0.271 316 S C 0.399 174.851 174.600 -0.247 0.000 1.143 316 S CA -0.165 57.726 58.200 -0.515 0.000 0.891 316 S CB 1.673 64.312 63.200 -0.935 0.000 1.105 316 S HN 0.332 nan 8.310 nan 0.000 0.468 317 S N 2.262 117.722 115.700 -0.400 0.000 2.528 317 S HA 0.154 4.624 4.470 -0.000 0.000 0.219 317 S C 0.038 174.452 174.600 -0.310 0.000 0.985 317 S CA 0.237 58.257 58.200 -0.301 0.000 0.914 317 S CB -0.190 62.785 63.200 -0.375 0.000 0.776 317 S HN 0.732 nan 8.310 nan 0.000 0.526 318 H N 2.495 121.458 119.070 -0.178 0.000 2.488 318 H HA 0.467 5.023 4.556 -0.000 0.000 0.322 318 H C -0.320 174.911 175.328 -0.160 0.000 1.078 318 H CA -0.573 55.363 56.048 -0.188 0.000 1.260 318 H CB 0.417 30.033 29.762 -0.244 0.000 1.425 318 H HN 0.154 nan 8.280 nan 0.000 0.471 319 N N 2.047 120.736 118.700 -0.019 0.000 2.314 319 N HA 0.114 4.854 4.740 -0.000 0.000 0.294 319 N C -0.804 174.818 175.510 0.188 0.000 1.029 319 N CA -0.495 52.543 53.050 -0.020 0.000 0.845 319 N CB 2.524 40.816 38.487 -0.325 0.000 1.321 319 N HN 0.585 nan 8.380 nan 0.000 0.481 320 H N 2.009 121.151 119.070 0.120 0.000 2.495 320 H HA 0.129 4.685 4.556 -0.000 0.000 0.348 320 H C 0.562 176.006 175.328 0.194 0.000 1.113 320 H CA -0.641 55.492 56.048 0.141 0.000 1.195 320 H CB 1.147 30.973 29.762 0.106 0.000 1.521 320 H HN 0.586 nan 8.280 nan 0.000 0.509 321 F N 3.187 123.276 119.950 0.231 0.000 2.250 321 F HA 0.011 4.538 4.527 -0.000 0.000 0.301 321 F C 1.778 177.709 175.800 0.219 0.000 1.077 321 F CA 1.341 59.363 58.000 0.037 0.000 1.348 321 F CB -0.655 38.135 39.000 -0.349 0.000 1.040 321 F HN 0.526 nan 8.300 nan 0.000 0.509 322 G N -0.773 107.620 108.800 -0.678 0.000 2.470 322 G HA2 -0.268 3.692 3.960 -0.000 0.000 0.220 322 G HA3 -0.268 3.692 3.960 -0.000 0.000 0.220 322 G C 1.122 176.031 174.900 0.015 0.000 1.121 322 G CA 0.793 45.525 45.100 -0.614 0.000 0.766 322 G HN 0.490 nan 8.290 nan 0.000 0.553 323 Y N 0.466 120.690 120.300 -0.125 0.000 2.510 323 Y HA 0.216 4.765 4.550 -0.000 0.000 0.273 323 Y C 1.431 177.354 175.900 0.039 0.000 1.119 323 Y CA -0.580 57.486 58.100 -0.057 0.000 1.286 323 Y CB 0.013 38.452 38.460 -0.034 0.000 1.061 323 Y HN 0.112 nan 8.280 nan 0.000 0.542 324 Q N 0.879 120.807 119.800 0.214 0.000 2.421 324 Q HA 0.054 4.394 4.340 -0.000 0.000 0.255 324 Q C -0.110 176.062 176.000 0.286 0.000 1.013 324 Q CA 0.340 56.286 55.803 0.238 0.000 0.895 324 Q CB 0.488 29.305 28.738 0.131 0.000 1.271 324 Q HN 0.143 nan 8.270 nan 0.000 0.460 325 N N 1.544 120.431 118.700 0.312 0.000 2.710 325 N HA 0.200 4.940 4.740 -0.000 0.000 0.244 325 N C -2.395 173.286 175.510 0.285 0.000 1.321 325 N CA -1.445 51.764 53.050 0.264 0.000 0.758 325 N CB 1.115 39.702 38.487 0.167 0.000 1.284 325 N HN 0.053 nan 8.380 nan 0.000 0.530 326 P HA -0.033 nan 4.420 nan 0.000 0.220 326 P C 1.352 178.762 177.300 0.184 0.000 1.148 326 P CA 0.538 63.786 63.100 0.246 0.000 0.803 326 P CB 0.186 32.005 31.700 0.199 0.000 0.782 327 F N 1.316 121.291 119.950 0.043 0.000 2.075 327 F HA -0.136 4.391 4.527 -0.000 0.000 0.297 327 F C 2.329 178.093 175.800 -0.059 0.000 1.113 327 F CA 1.688 59.677 58.000 -0.018 0.000 1.218 327 F CB -0.910 38.047 39.000 -0.070 0.000 0.984 327 F HN -0.112 nan 8.300 nan 0.000 0.472 328 A N 0.277 123.093 122.820 -0.006 0.000 1.908 328 A HA -0.133 4.187 4.320 -0.000 0.000 0.218 328 A C 2.373 179.716 177.584 -0.402 0.000 1.181 328 A CA 1.970 53.860 52.037 -0.245 0.000 0.627 328 A CB -1.590 17.305 19.000 -0.175 0.000 0.818 328 A HN 0.509 nan 8.150 nan 0.000 0.445 329 A N -1.674 121.070 122.820 -0.126 0.000 1.930 329 A HA -0.131 4.189 4.320 -0.000 0.000 0.217 329 A C 1.966 179.530 177.584 -0.033 0.000 1.175 329 A CA 1.518 53.594 52.037 0.064 0.000 0.627 329 A CB -0.877 18.401 19.000 0.463 0.000 0.815 329 A HN 0.882 nan 8.150 nan 0.000 0.443 330 W N 0.673 121.805 121.300 -0.281 0.000 2.335 330 W HA -0.192 4.467 4.660 -0.000 0.000 0.311 330 W C 1.930 178.139 176.519 -0.517 0.000 1.213 330 W CA 2.295 59.416 57.345 -0.374 0.000 1.274 330 W CB -0.441 28.745 29.460 -0.458 0.000 1.148 330 W HN 0.096 nan 8.180 nan 0.000 0.498 331 V N 1.295 120.721 119.914 -0.814 0.000 2.255 331 V HA -0.336 3.784 4.120 -0.000 0.000 0.247 331 V C 2.334 177.988 176.094 -0.733 0.000 1.051 331 V CA 2.237 63.887 62.300 -1.084 0.000 1.018 331 V CB -1.025 30.125 31.823 -1.121 0.000 0.641 331 V HN 0.247 nan 8.190 nan 0.000 0.445 332 L N 0.496 121.370 121.223 -0.582 0.000 2.217 332 L HA -0.073 4.266 4.340 -0.000 0.000 0.211 332 L C 2.437 179.165 176.870 -0.236 0.000 1.107 332 L CA 1.502 56.090 54.840 -0.420 0.000 0.783 332 L CB -0.441 41.151 42.059 -0.778 0.000 0.919 332 L HN 0.532 nan 8.230 nan 0.000 0.442 333 S N -2.541 113.021 115.700 -0.230 0.000 2.503 333 S HA -0.044 4.426 4.470 -0.000 0.000 0.217 333 S C 1.699 176.154 174.600 -0.242 0.000 0.999 333 S CA 0.632 58.760 58.200 -0.120 0.000 0.914 333 S CB -0.063 63.134 63.200 -0.005 0.000 0.782 333 S HN 0.494 nan 8.310 nan 0.000 0.520 334 T N -2.242 112.030 114.554 -0.471 0.000 2.989 334 T HA 0.200 4.549 4.350 -0.000 0.000 0.250 334 T C 0.207 174.618 174.700 -0.482 0.000 0.981 334 T CA -0.051 61.742 62.100 -0.511 0.000 0.980 334 T CB -0.310 68.109 68.868 -0.749 0.000 1.133 334 T HN 0.239 nan 8.240 nan 0.000 0.489 335 D N 1.376 121.439 120.400 -0.562 0.000 2.317 335 D HA 0.481 5.120 4.640 -0.000 0.000 0.252 335 D C 1.265 177.482 176.300 -0.139 0.000 1.174 335 D CA 0.173 53.963 54.000 -0.349 0.000 0.866 335 D CB 1.829 42.421 40.800 -0.348 0.000 1.127 335 D HN 0.302 nan 8.370 nan 0.000 0.467 336 A N 4.415 127.174 122.820 -0.102 0.000 2.015 336 A HA -0.188 4.132 4.320 -0.000 0.000 0.219 336 A C 1.702 179.248 177.584 -0.064 0.000 1.163 336 A CA 1.113 53.103 52.037 -0.078 0.000 0.646 336 A CB -0.398 18.557 19.000 -0.075 0.000 0.806 336 A HN 0.748 nan 8.150 nan 0.000 0.448 337 N N -1.536 117.143 118.700 -0.034 0.000 2.459 337 N HA -0.007 4.732 4.740 -0.000 0.000 0.181 337 N C 0.185 175.539 175.510 -0.260 0.000 1.046 337 N CA 0.911 53.885 53.050 -0.127 0.000 0.904 337 N CB -0.106 38.302 38.487 -0.132 0.000 0.964 337 N HN 0.480 nan 8.380 nan 0.000 0.444 338 F N 0.760 120.618 119.950 -0.154 0.000 2.708 338 F HA 0.262 4.789 4.527 -0.000 0.000 0.300 338 F C 0.514 176.219 175.800 -0.159 0.000 1.118 338 F CA -0.609 57.295 58.000 -0.161 0.000 1.307 338 F CB 0.298 39.180 39.000 -0.197 0.000 0.986 338 F HN -0.215 nan 8.300 nan 0.000 0.522 339 K N 2.989 123.377 120.400 -0.019 0.000 2.383 339 K HA 0.179 4.499 4.320 -0.000 0.000 0.286 339 K C -2.495 174.097 176.600 -0.015 0.000 1.051 339 K CA -1.667 54.602 56.287 -0.030 0.000 0.974 339 K CB 0.551 33.021 32.500 -0.050 0.000 0.968 339 K HN -0.070 nan 8.250 nan 0.000 0.475 340 P HA 0.015 nan 4.420 nan 0.000 0.269 340 P C -0.214 177.097 177.300 0.018 0.000 1.209 340 P CA -0.130 63.009 63.100 0.065 0.000 0.776 340 P CB 0.672 32.450 31.700 0.131 0.000 0.876 341 K N 0.460 120.861 120.400 0.002 0.000 2.211 341 K HA -0.013 4.306 4.320 -0.000 0.000 0.203 341 K C 1.027 177.525 176.600 -0.170 0.000 1.050 341 K CA 0.823 57.029 56.287 -0.135 0.000 0.945 341 K CB -0.344 31.979 32.500 -0.295 0.000 0.732 341 K HN 0.614 nan 8.250 nan 0.000 0.451 342 S N 0.939 116.558 115.700 -0.135 0.000 2.576 342 S HA -0.032 4.437 4.470 -0.000 0.000 0.272 342 S C 1.430 175.993 174.600 -0.062 0.000 1.352 342 S CA -0.033 58.094 58.200 -0.122 0.000 1.021 342 S CB 1.382 64.540 63.200 -0.071 0.000 0.887 342 S HN 0.292 nan 8.310 nan 0.000 0.542 343 S N 1.475 117.143 115.700 -0.053 0.000 2.368 343 S HA -0.168 4.302 4.470 -0.000 0.000 0.225 343 S C 1.145 175.746 174.600 0.001 0.000 1.030 343 S CA 1.236 59.419 58.200 -0.028 0.000 0.999 343 S CB -0.864 62.323 63.200 -0.021 0.000 0.844 343 S HN 0.843 nan 8.310 nan 0.000 0.459 344 N N 0.751 119.470 118.700 0.031 0.000 2.205 344 N HA 0.191 4.931 4.740 -0.000 0.000 0.201 344 N C 1.637 177.201 175.510 0.091 0.000 1.128 344 N CA 0.432 53.517 53.050 0.058 0.000 0.867 344 N CB 0.229 38.785 38.487 0.115 0.000 0.996 344 N HN 0.551 nan 8.380 nan 0.000 0.503 345 G N 1.780 110.638 108.800 0.096 0.000 2.553 345 G HA2 -0.319 3.641 3.960 -0.000 0.000 0.218 345 G HA3 -0.319 3.641 3.960 -0.000 0.000 0.218 345 G C 1.587 176.655 174.900 0.281 0.000 1.195 345 G CA 1.232 46.444 45.100 0.187 0.000 0.779 345 G HN 0.335 nan 8.290 nan 0.000 0.577 346 A N 0.864 123.786 122.820 0.171 0.000 1.898 346 A HA 0.007 4.326 4.320 -0.000 0.000 0.216 346 A C 2.751 180.411 177.584 0.127 0.000 1.181 346 A CA 2.646 54.772 52.037 0.150 0.000 0.620 346 A CB -0.676 18.348 19.000 0.040 0.000 0.819 346 A HN 0.777 nan 8.150 nan 0.000 0.442 347 S N 0.030 115.766 115.700 0.060 0.000 2.406 347 S HA -0.143 4.327 4.470 -0.000 0.000 0.228 347 S C 1.378 175.963 174.600 -0.025 0.000 1.020 347 S CA 1.244 59.441 58.200 -0.005 0.000 0.965 347 S CB -0.426 62.743 63.200 -0.050 0.000 0.798 347 S HN 0.479 nan 8.310 nan 0.000 0.488 348 D N 0.996 121.421 120.400 0.041 0.000 2.117 348 D HA -0.039 4.601 4.640 -0.000 0.000 0.197 348 D C 1.377 177.691 176.300 0.025 0.000 0.987 348 D CA 0.954 54.992 54.000 0.063 0.000 0.829 348 D CB -0.440 40.488 40.800 0.212 0.000 0.961 348 D HN 0.597 nan 8.370 nan 0.000 0.460 349 W N 1.547 122.951 121.300 0.174 0.000 2.374 349 W HA -0.048 4.612 4.660 -0.000 0.000 0.288 349 W C 2.533 179.047 176.519 -0.008 0.000 1.218 349 W CA 1.021 58.449 57.345 0.138 0.000 1.245 349 W CB -0.193 29.333 29.460 0.110 0.000 1.126 349 W HN -0.063 nan 8.180 nan 0.000 0.545 350 A N 0.637 123.542 122.820 0.142 0.000 1.877 350 A HA -0.225 4.095 4.320 -0.000 0.000 0.216 350 A C 1.907 179.444 177.584 -0.078 0.000 1.186 350 A CA 1.856 53.907 52.037 0.023 0.000 0.620 350 A CB -0.636 18.351 19.000 -0.021 0.000 0.822 350 A HN 0.277 nan 8.150 nan 0.000 0.443 351 K N -0.485 119.778 120.400 -0.227 0.000 2.057 351 K HA -0.108 4.211 4.320 -0.000 0.000 0.207 351 K C 2.446 178.783 176.600 -0.439 0.000 1.049 351 K CA 1.353 57.362 56.287 -0.464 0.000 0.931 351 K CB -0.280 31.650 32.500 -0.949 0.000 0.714 351 K HN 0.440 nan 8.250 nan 0.000 0.440 352 S N 1.352 116.822 115.700 -0.383 0.000 2.368 352 S HA -0.148 4.322 4.470 -0.000 0.000 0.225 352 S C 1.958 176.531 174.600 -0.045 0.000 1.030 352 S CA 1.005 59.014 58.200 -0.318 0.000 0.999 352 S CB -0.251 62.627 63.200 -0.537 0.000 0.844 352 S HN 0.246 nan 8.310 nan 0.000 0.459 353 L N 2.306 123.575 121.223 0.077 0.000 1.990 353 L HA -0.148 4.191 4.340 -0.000 0.000 0.213 353 L C 1.826 178.756 176.870 0.099 0.000 1.072 353 L CA 2.464 57.387 54.840 0.137 0.000 0.755 353 L CB -1.145 41.005 42.059 0.152 0.000 0.889 353 L HN 0.226 nan 8.230 nan 0.000 0.432 354 D N -0.770 119.653 120.400 0.039 0.000 2.104 354 D HA -0.218 4.422 4.640 -0.000 0.000 0.194 354 D C 2.319 178.668 176.300 0.082 0.000 0.994 354 D CA 1.306 55.338 54.000 0.054 0.000 0.830 354 D CB -0.177 40.625 40.800 0.003 0.000 0.959 354 D HN 0.199 nan 8.370 nan 0.000 0.452 355 R N 1.003 121.503 120.500 0.001 0.000 2.081 355 R HA -0.060 4.280 4.340 -0.000 0.000 0.235 355 R C 2.158 178.557 176.300 0.164 0.000 1.131 355 R CA 1.360 57.481 56.100 0.035 0.000 0.960 355 R CB -0.444 29.784 30.300 -0.120 0.000 0.856 355 R HN 0.252 nan 8.270 nan 0.000 0.436 356 Q N -0.329 119.552 119.800 0.136 0.000 2.050 356 Q HA -0.121 4.219 4.340 -0.000 0.000 0.202 356 Q C 2.138 178.373 176.000 0.391 0.000 0.980 356 Q CA 1.718 57.661 55.803 0.234 0.000 0.840 356 Q CB -0.153 28.747 28.738 0.271 0.000 0.898 356 Q HN 0.337 nan 8.270 nan 0.000 0.424 357 L N 0.526 121.942 121.223 0.321 0.000 2.131 357 L HA -0.195 4.145 4.340 -0.000 0.000 0.210 357 L C 2.167 179.178 176.870 0.235 0.000 1.092 357 L CA 1.078 56.090 54.840 0.286 0.000 0.759 357 L CB -0.315 41.846 42.059 0.170 0.000 0.903 357 L HN 0.263 nan 8.230 nan 0.000 0.435 358 E N -0.424 119.919 120.200 0.240 0.000 2.077 358 E HA -0.246 4.104 4.350 -0.000 0.000 0.193 358 E C 2.038 178.582 176.600 -0.092 0.000 0.989 358 E CA 1.248 57.734 56.400 0.145 0.000 0.800 358 E CB -0.142 29.795 29.700 0.395 0.000 0.746 358 E HN 0.311 nan 8.360 nan 0.000 0.452 359 F N 0.597 120.432 119.950 -0.191 0.000 2.095 359 F HA -0.247 4.280 4.527 -0.000 0.000 0.298 359 F C 1.862 177.497 175.800 -0.275 0.000 1.104 359 F CA 1.470 59.121 58.000 -0.581 0.000 1.232 359 F CB -0.516 38.174 39.000 -0.516 0.000 0.987 359 F HN 0.022 nan 8.300 nan 0.000 0.475 360 Y N -0.176 120.045 120.300 -0.131 0.000 2.165 360 Y HA -0.287 4.263 4.550 -0.000 0.000 0.286 360 Y C 2.694 178.415 175.900 -0.299 0.000 1.155 360 Y CA 1.955 59.923 58.100 -0.220 0.000 1.164 360 Y CB -0.850 37.554 38.460 -0.093 0.000 0.978 360 Y HN 0.142 nan 8.280 nan 0.000 0.513 361 Q N -0.691 119.062 119.800 -0.078 0.000 2.083 361 Q HA -0.203 4.137 4.340 -0.000 0.000 0.198 361 Q C 1.984 177.906 176.000 -0.131 0.000 0.969 361 Q CA 1.727 57.413 55.803 -0.194 0.000 0.838 361 Q CB -0.738 27.964 28.738 -0.060 0.000 0.900 361 Q HN 0.559 nan 8.270 nan 0.000 0.436 362 W N 0.265 121.291 121.300 -0.457 0.000 2.325 362 W HA -0.145 4.515 4.660 -0.000 0.000 0.299 362 W C 0.913 177.326 176.519 -0.177 0.000 1.215 362 W CA 1.566 58.764 57.345 -0.246 0.000 1.244 362 W CB -0.201 28.991 29.460 -0.447 0.000 1.140 362 W HN 0.218 nan 8.180 nan 0.000 0.523 363 L N 0.483 121.406 121.223 -0.500 0.000 2.591 363 L HA 0.078 4.418 4.340 -0.000 0.000 0.228 363 L C 1.230 177.814 176.870 -0.476 0.000 1.133 363 L CA 0.049 54.459 54.840 -0.716 0.000 0.880 363 L CB -0.692 40.877 42.059 -0.816 0.000 1.033 363 L HN -0.116 nan 8.230 nan 0.000 0.450 364 Q N 1.562 121.190 119.800 -0.287 0.000 2.286 364 Q HA 0.119 4.459 4.340 -0.000 0.000 0.267 364 Q C 0.458 176.441 176.000 -0.030 0.000 1.028 364 Q CA -0.293 55.399 55.803 -0.185 0.000 0.901 364 Q CB 0.879 29.453 28.738 -0.274 0.000 1.183 364 Q HN 0.357 nan 8.270 nan 0.000 0.392 365 S N 3.018 118.677 115.700 -0.068 0.000 2.617 365 S HA 0.307 4.777 4.470 -0.000 0.000 0.259 365 S C 1.185 175.769 174.600 -0.026 0.000 1.301 365 S CA -0.230 57.936 58.200 -0.057 0.000 0.984 365 S CB 1.060 64.258 63.200 -0.003 0.000 0.954 365 S HN 0.785 nan 8.310 nan 0.000 0.572 366 A N 0.736 123.485 122.820 -0.118 0.000 1.917 366 A HA -0.140 4.180 4.320 -0.000 0.000 0.219 366 A C 2.000 179.587 177.584 0.006 0.000 1.182 366 A CA 2.073 54.069 52.037 -0.068 0.000 0.633 366 A CB -1.237 17.670 19.000 -0.154 0.000 0.819 366 A HN 0.892 nan 8.150 nan 0.000 0.448 367 E N -2.102 118.073 120.200 -0.041 0.000 2.158 367 E HA 0.272 4.622 4.350 -0.000 0.000 0.191 367 E C 1.512 178.041 176.600 -0.119 0.000 0.982 367 E CA 1.160 57.525 56.400 -0.059 0.000 0.823 367 E CB -0.111 29.502 29.700 -0.146 0.000 0.766 367 E HN 0.780 nan 8.360 nan 0.000 0.468 368 G N -0.636 108.038 108.800 -0.210 0.000 2.421 368 G HA2 -0.127 3.833 3.960 -0.000 0.000 0.188 368 G HA3 -0.127 3.833 3.960 -0.000 0.000 0.188 368 G C 0.449 175.246 174.900 -0.171 0.000 1.001 368 G CA -0.270 44.769 45.100 -0.103 0.000 0.693 368 G HN 0.504 nan 8.290 nan 0.000 0.479 369 A N 1.408 123.801 122.820 -0.711 0.000 2.466 369 A HA 0.549 4.869 4.320 -0.000 0.000 0.238 369 A C 0.529 178.056 177.584 -0.095 0.000 1.074 369 A CA 0.364 52.075 52.037 -0.544 0.000 0.774 369 A CB 0.098 18.455 19.000 -1.072 0.000 1.015 369 A HN 0.624 nan 8.150 nan 0.000 0.498 370 I N 1.598 122.077 120.570 -0.152 0.000 2.331 370 I HA 0.395 4.565 4.170 -0.000 0.000 0.292 370 I C 1.011 176.643 176.117 -0.808 0.000 0.998 370 I CA -0.189 60.745 61.300 -0.610 0.000 1.267 370 I CB 0.200 37.493 38.000 -1.179 0.000 1.386 370 I HN 0.741 nan 8.210 nan 0.000 0.476 371 A N 4.993 127.282 122.820 -0.884 0.000 2.292 371 A HA 0.566 4.885 4.320 -0.000 0.000 0.265 371 A C 1.422 178.517 177.584 -0.816 0.000 1.133 371 A CA 0.348 51.638 52.037 -1.245 0.000 0.807 371 A CB -0.270 18.158 19.000 -0.952 0.000 1.102 371 A HN 0.874 nan 8.150 nan 0.000 0.502 372 G N -1.151 107.203 108.800 -0.744 0.000 2.524 372 G HA2 0.372 4.332 3.960 -0.000 0.000 0.215 372 G HA3 0.372 4.332 3.960 -0.000 0.000 0.215 372 G C 0.833 175.434 174.900 -0.497 0.000 1.239 372 G CA 1.536 46.269 45.100 -0.613 0.000 0.798 372 G HN 1.998 nan 8.290 nan 0.000 0.557 373 G N -1.916 106.634 108.800 -0.417 0.000 2.452 373 G HA2 0.624 4.583 3.960 -0.000 0.000 0.224 373 G HA3 0.624 4.583 3.960 -0.000 0.000 0.224 373 G C -1.506 173.489 174.900 0.158 0.000 1.208 373 G CA 0.233 45.287 45.100 -0.077 0.000 0.946 373 G HN 1.490 nan 8.290 nan 0.000 0.481 374 A N -1.603 121.425 122.820 0.347 0.000 2.609 374 A HA 0.935 5.255 4.320 -0.000 0.000 0.291 374 A C -0.717 176.984 177.584 0.195 0.000 1.096 374 A CA 0.446 52.700 52.037 0.363 0.000 0.684 374 A CB 1.574 20.930 19.000 0.594 0.000 1.282 374 A HN 1.850 nan 8.150 nan 0.000 0.412 375 T N -0.717 113.974 114.554 0.228 0.000 2.900 375 T HA 0.440 4.790 4.350 -0.000 0.000 0.295 375 T C 0.206 175.042 174.700 0.227 0.000 1.044 375 T CA -0.315 61.905 62.100 0.200 0.000 0.995 375 T CB 1.470 70.485 68.868 0.244 0.000 1.072 375 T HN 0.661 nan 8.240 nan 0.000 0.473 376 N N 1.873 120.665 118.700 0.153 0.000 2.336 376 N HA 0.165 4.905 4.740 -0.000 0.000 0.189 376 N C -0.165 175.496 175.510 0.252 0.000 1.113 376 N CA 0.085 53.262 53.050 0.212 0.000 0.858 376 N CB 0.432 39.044 38.487 0.209 0.000 0.970 376 N HN 0.348 nan 8.380 nan 0.000 0.471 377 S N 0.306 116.079 115.700 0.122 0.000 2.395 377 S HA 0.145 4.615 4.470 -0.000 0.000 0.207 377 S C -1.286 173.367 174.600 0.088 0.000 1.454 377 S CA -0.761 57.402 58.200 -0.062 0.000 1.211 377 S CB -0.338 62.529 63.200 -0.555 0.000 1.093 377 S HN 0.282 nan 8.310 nan 0.000 0.472 378 W N 4.587 125.905 121.300 0.030 0.000 2.322 378 W HA 0.043 4.703 4.660 -0.000 0.000 0.328 378 W C 0.136 176.659 176.519 0.006 0.000 1.395 378 W CA 0.542 57.908 57.345 0.035 0.000 1.267 378 W CB 0.063 29.558 29.460 0.059 0.000 1.259 378 W HN 0.831 nan 8.180 nan 0.000 0.560 379 N N 2.819 121.230 118.700 -0.481 0.000 2.778 379 N HA -0.214 4.526 4.740 -0.000 0.000 0.249 379 N C 0.881 176.292 175.510 -0.165 0.000 1.069 379 N CA 1.996 54.862 53.050 -0.306 0.000 0.831 379 N CB -1.567 36.847 38.487 -0.122 0.000 1.142 379 N HN 0.879 nan 8.380 nan 0.000 0.573 380 G N -0.460 108.271 108.800 -0.116 0.000 2.168 380 G HA2 -0.370 3.590 3.960 -0.000 0.000 0.257 380 G HA3 -0.370 3.590 3.960 -0.000 0.000 0.257 380 G C 0.611 175.412 174.900 -0.166 0.000 0.997 380 G CA 0.819 45.858 45.100 -0.102 0.000 0.708 380 G HN 0.597 nan 8.290 nan 0.000 0.520 381 R N -1.441 118.997 120.500 -0.103 0.000 2.616 381 R HA 0.340 4.680 4.340 -0.000 0.000 0.427 381 R C 0.292 176.693 176.300 0.169 0.000 1.030 381 R CA -0.495 55.638 56.100 0.055 0.000 1.133 381 R CB 0.446 30.785 30.300 0.064 0.000 1.444 381 R HN 0.401 nan 8.270 nan 0.000 0.578 382 Y N 0.733 121.151 120.300 0.197 0.000 3.305 382 Y HA -0.302 4.248 4.550 -0.000 0.000 0.212 382 Y C 0.088 176.082 175.900 0.157 0.000 1.248 382 Y CA 0.343 58.545 58.100 0.171 0.000 1.359 382 Y CB -2.254 36.272 38.460 0.110 0.000 1.407 382 Y HN 0.251 nan 8.280 nan 0.000 0.572 383 E N 0.264 120.640 120.200 0.294 0.000 2.369 383 E HA 0.552 4.902 4.350 -0.000 0.000 0.255 383 E C 0.645 177.377 176.600 0.221 0.000 1.172 383 E CA -0.018 56.535 56.400 0.256 0.000 0.932 383 E CB 0.666 30.541 29.700 0.292 0.000 1.040 383 E HN 0.379 nan 8.360 nan 0.000 0.454 384 A N 1.249 124.138 122.820 0.114 0.000 2.477 384 A HA 0.150 4.470 4.320 -0.000 0.000 0.246 384 A C 0.002 177.485 177.584 -0.168 0.000 1.078 384 A CA -0.429 51.612 52.037 0.008 0.000 0.770 384 A CB 0.172 19.170 19.000 -0.004 0.000 1.011 384 A HN 0.327 nan 8.150 nan 0.000 0.494 385 V N 5.547 125.296 119.914 -0.275 0.000 2.479 385 V HA 0.141 4.260 4.120 -0.000 0.000 0.281 385 V C -1.777 174.040 176.094 -0.462 0.000 1.031 385 V CA -0.902 61.007 62.300 -0.652 0.000 1.038 385 V CB 0.317 31.872 31.823 -0.447 0.000 0.981 385 V HN 0.821 nan 8.190 nan 0.000 0.478 386 P HA 0.031 nan 4.420 nan 0.000 0.263 386 P C 0.126 177.319 177.300 -0.177 0.000 1.175 386 P CA 0.340 63.290 63.100 -0.250 0.000 0.761 386 P CB 0.291 31.877 31.700 -0.191 0.000 0.794 387 S N 1.643 117.286 115.700 -0.094 0.000 2.563 387 S HA 0.316 4.786 4.470 -0.000 0.000 0.284 387 S C 1.597 176.175 174.600 -0.037 0.000 1.331 387 S CA 1.145 59.310 58.200 -0.057 0.000 1.047 387 S CB -0.172 63.009 63.200 -0.032 0.000 0.859 387 S HN 0.898 nan 8.310 nan 0.000 0.514 388 G N 2.417 111.205 108.800 -0.019 0.000 2.225 388 G HA2 -0.250 3.709 3.960 -0.000 0.000 0.254 388 G HA3 -0.250 3.709 3.960 -0.000 0.000 0.254 388 G C 0.218 175.132 174.900 0.023 0.000 0.988 388 G CA 0.255 45.359 45.100 0.006 0.000 0.625 388 G HN 0.758 nan 8.290 nan 0.000 0.527 389 T N 2.453 117.005 114.554 -0.004 0.000 2.814 389 T HA 0.516 4.866 4.350 -0.000 0.000 0.297 389 T C 0.747 175.513 174.700 0.110 0.000 0.956 389 T CA 0.545 62.669 62.100 0.040 0.000 1.123 389 T CB 1.411 70.213 68.868 -0.109 0.000 0.902 389 T HN 0.333 nan 8.240 nan 0.000 0.528 390 S N 2.555 118.379 115.700 0.206 0.000 2.585 390 S HA 0.498 4.968 4.470 -0.000 0.000 0.273 390 S C 0.794 175.668 174.600 0.456 0.000 1.339 390 S CA -0.785 57.597 58.200 0.303 0.000 1.028 390 S CB 0.578 63.964 63.200 0.310 0.000 0.906 390 S HN 0.911 nan 8.310 nan 0.000 0.528 391 T N -0.467 114.324 114.554 0.395 0.000 2.906 391 T HA 0.706 5.056 4.350 -0.000 0.000 0.295 391 T C -1.194 173.464 174.700 -0.070 0.000 1.075 391 T CA -0.736 61.506 62.100 0.237 0.000 1.005 391 T CB 1.225 70.158 68.868 0.108 0.000 1.136 391 T HN 0.418 nan 8.240 nan 0.000 0.498 392 F N 2.602 122.271 119.950 -0.468 0.000 2.577 392 F HA 0.476 5.002 4.527 -0.000 0.000 0.344 392 F C -0.793 174.960 175.800 -0.080 0.000 1.145 392 F CA -1.042 56.556 58.000 -0.670 0.000 0.996 392 F CB 0.665 38.806 39.000 -1.431 0.000 1.248 392 F HN 0.814 nan 8.300 nan 0.000 0.447 393 Y N 4.099 124.127 120.300 -0.454 0.000 3.589 393 Y HA -0.190 4.360 4.550 -0.000 0.000 0.218 393 Y C 1.450 177.288 175.900 -0.103 0.000 1.234 393 Y CA 1.230 59.154 58.100 -0.294 0.000 1.576 393 Y CB -1.315 36.913 38.460 -0.386 0.000 1.487 393 Y HN 1.170 nan 8.280 nan 0.000 0.616 394 G N -1.419 107.389 108.800 0.012 0.000 2.176 394 G HA2 -0.344 3.615 3.960 -0.000 0.000 0.253 394 G HA3 -0.344 3.615 3.960 -0.000 0.000 0.253 394 G C 0.256 175.226 174.900 0.117 0.000 0.979 394 G CA 0.183 45.317 45.100 0.056 0.000 0.641 394 G HN 0.402 nan 8.290 nan 0.000 0.530 395 M N 1.439 121.137 119.600 0.162 0.000 2.188 395 M HA 0.495 4.975 4.480 -0.000 0.000 0.357 395 M C 1.072 177.550 176.300 0.296 0.000 1.204 395 M CA 0.159 55.600 55.300 0.234 0.000 1.095 395 M CB 1.356 34.107 32.600 0.252 0.000 1.604 395 M HN 0.212 nan 8.290 nan 0.000 0.464 396 G N 2.089 111.102 108.800 0.355 0.000 2.403 396 G HA2 0.149 4.109 3.960 -0.000 0.000 0.259 396 G HA3 0.149 4.109 3.960 -0.000 0.000 0.259 396 G C -0.943 174.332 174.900 0.625 0.000 1.244 396 G CA -0.305 45.053 45.100 0.430 0.000 0.849 396 G HN 0.700 nan 8.290 nan 0.000 0.532 397 Y N 2.850 123.483 120.300 0.555 0.000 2.712 397 Y HA 0.274 4.824 4.550 -0.000 0.000 0.333 397 Y C 0.359 176.450 175.900 0.319 0.000 1.225 397 Y CA -0.029 58.343 58.100 0.453 0.000 1.499 397 Y CB 0.634 39.248 38.460 0.256 0.000 1.288 397 Y HN 0.520 nan 8.280 nan 0.000 0.575 398 V N 4.189 123.710 119.914 -0.655 0.000 2.577 398 V HA 0.353 4.473 4.120 -0.000 0.000 0.303 398 V C 0.491 175.920 176.094 -1.109 0.000 1.042 398 V CA -0.632 61.241 62.300 -0.712 0.000 0.872 398 V CB 1.684 33.246 31.823 -0.434 0.000 0.998 398 V HN 0.929 nan 8.190 nan 0.000 0.423 399 E N 3.406 123.081 120.200 -0.874 0.000 2.106 399 E HA -0.079 4.271 4.350 -0.000 0.000 0.192 399 E C 0.270 176.596 176.600 -0.455 0.000 0.984 399 E CA 1.092 57.117 56.400 -0.625 0.000 0.806 399 E CB 0.258 29.829 29.700 -0.214 0.000 0.750 399 E HN 0.819 nan 8.360 nan 0.000 0.458 400 N N 1.620 120.113 118.700 -0.346 0.000 2.804 400 N HA 0.257 4.997 4.740 -0.000 0.000 0.251 400 N C -2.753 172.568 175.510 -0.316 0.000 1.250 400 N CA -1.295 51.613 53.050 -0.236 0.000 0.820 400 N CB 1.746 40.175 38.487 -0.096 0.000 1.156 400 N HN 0.034 nan 8.380 nan 0.000 0.512 401 P HA 0.009 nan 4.420 nan 0.000 0.265 401 P C 1.007 177.945 177.300 -0.603 0.000 1.193 401 P CA 0.091 62.933 63.100 -0.430 0.000 0.765 401 P CB 0.989 32.516 31.700 -0.288 0.000 0.823 402 V N 0.851 120.267 119.914 -0.830 0.000 0.449 402 V HA -0.318 3.802 4.120 -0.000 0.000 0.092 402 V C 0.195 175.586 176.094 -1.172 0.000 2.531 402 V CA 1.640 63.258 62.300 -1.136 0.000 3.708 402 V CB -2.250 28.588 31.823 -1.642 0.000 0.981 402 V HN 0.483 nan 8.190 nan 0.000 1.031 403 Y N -1.151 118.821 120.300 -0.547 0.000 2.409 403 Y HA 0.798 5.348 4.550 -0.000 0.000 0.343 403 Y C 0.427 176.208 175.900 -0.198 0.000 0.973 403 Y CA -0.070 57.832 58.100 -0.330 0.000 1.064 403 Y CB 1.949 40.236 38.460 -0.287 0.000 1.207 403 Y HN 0.133 nan 8.280 nan 0.000 0.452 404 A N 0.903 123.743 122.820 0.033 0.000 2.469 404 A HA 0.182 4.502 4.320 -0.000 0.000 0.245 404 A C -0.135 177.504 177.584 0.091 0.000 1.221 404 A CA 0.200 52.254 52.037 0.029 0.000 0.946 404 A CB 0.250 19.235 19.000 -0.025 0.000 1.049 404 A HN 0.567 nan 8.150 nan 0.000 0.529 405 D N 1.223 121.708 120.400 0.142 0.000 2.412 405 D HA 0.333 4.973 4.640 -0.000 0.000 0.276 405 D C -2.758 173.630 176.300 0.147 0.000 1.196 405 D CA -1.559 52.528 54.000 0.145 0.000 0.905 405 D CB 1.523 42.420 40.800 0.162 0.000 1.081 405 D HN 0.161 nan 8.370 nan 0.000 0.502 406 P HA 0.339 nan 4.420 nan 0.000 0.279 406 P C 0.495 177.876 177.300 0.135 0.000 1.276 406 P CA -0.453 62.724 63.100 0.128 0.000 0.801 406 P CB 0.669 32.447 31.700 0.130 0.000 1.127 407 G N 0.216 109.099 108.800 0.138 0.000 2.265 407 G HA2 0.111 4.071 3.960 -0.000 0.000 0.240 407 G HA3 0.111 4.071 3.960 -0.000 0.000 0.240 407 G C 1.219 176.238 174.900 0.198 0.000 1.270 407 G CA 0.170 45.354 45.100 0.139 0.000 0.901 407 G HN 0.532 nan 8.290 nan 0.000 0.507 408 S N 1.407 117.216 115.700 0.183 0.000 2.474 408 S HA -0.100 4.370 4.470 -0.000 0.000 0.235 408 S C 1.467 176.359 174.600 0.487 0.000 0.997 408 S CA 0.923 59.299 58.200 0.295 0.000 0.949 408 S CB 0.040 63.374 63.200 0.222 0.000 0.766 408 S HN 0.495 nan 8.310 nan 0.000 0.517 409 N N 1.398 120.333 118.700 0.391 0.000 2.328 409 N HA 0.171 4.911 4.740 -0.000 0.000 0.247 409 N C 0.779 176.626 175.510 0.562 0.000 1.165 409 N CA 0.539 53.875 53.050 0.477 0.000 0.873 409 N CB 0.379 38.985 38.487 0.197 0.000 1.125 409 N HN 0.602 nan 8.380 nan 0.000 0.513 410 T N -3.983 110.850 114.554 0.466 0.000 3.086 410 T HA 0.111 4.461 4.350 -0.000 0.000 0.250 410 T C 0.155 175.123 174.700 0.446 0.000 1.074 410 T CA -0.397 61.953 62.100 0.418 0.000 0.988 410 T CB -0.103 68.943 68.868 0.297 0.000 0.988 410 T HN 0.185 nan 8.240 nan 0.000 0.530 411 W N 1.423 122.887 121.300 0.274 0.000 2.478 411 W HA 0.577 5.237 4.660 -0.000 0.000 0.318 411 W C 0.418 177.112 176.519 0.291 0.000 1.062 411 W CA -3.223 54.263 57.345 0.235 0.000 1.210 411 W CB 0.939 30.497 29.460 0.165 0.000 1.325 411 W HN 0.024 nan 8.180 nan 0.000 0.496 412 F N 4.614 124.456 119.950 -0.179 0.000 2.202 412 F HA -0.006 4.521 4.527 -0.000 0.000 0.301 412 F C 1.958 177.399 175.800 -0.600 0.000 1.082 412 F CA 2.477 60.344 58.000 -0.222 0.000 1.313 412 F CB -0.631 38.287 39.000 -0.138 0.000 1.024 412 F HN 0.522 nan 8.300 nan 0.000 0.495 413 G N 0.822 108.516 108.800 -1.845 0.000 2.503 413 G HA2 -0.324 3.636 3.960 -0.000 0.000 0.221 413 G HA3 -0.324 3.636 3.960 -0.000 0.000 0.221 413 G C 1.590 175.614 174.900 -1.460 0.000 1.131 413 G CA 1.243 44.941 45.100 -2.338 0.000 0.756 413 G HN 0.312 nan 8.290 nan 0.000 0.572 414 M N 0.267 119.392 119.600 -0.793 0.000 2.213 414 M HA -0.067 4.413 4.480 -0.000 0.000 0.263 414 M C 2.685 178.983 176.300 -0.002 0.000 1.062 414 M CA 0.984 56.160 55.300 -0.207 0.000 1.105 414 M CB -1.011 31.613 32.600 0.041 0.000 1.385 414 M HN 0.269 nan 8.290 nan 0.000 0.417 415 Q N 0.109 119.945 119.800 0.061 0.000 2.061 415 Q HA -0.124 4.216 4.340 -0.000 0.000 0.204 415 Q C 2.283 178.336 176.000 0.087 0.000 0.984 415 Q CA 2.101 58.082 55.803 0.297 0.000 0.846 415 Q CB -1.031 27.861 28.738 0.258 0.000 0.902 415 Q HN 0.631 nan 8.270 nan 0.000 0.421 416 V N -3.126 116.687 119.914 -0.168 0.000 2.407 416 V HA -0.079 4.041 4.120 -0.000 0.000 0.245 416 V C 2.043 178.238 176.094 0.168 0.000 1.041 416 V CA 0.954 63.259 62.300 0.009 0.000 1.040 416 V CB -1.108 30.738 31.823 0.038 0.000 0.671 416 V HN 0.167 nan 8.190 nan 0.000 0.455 417 W N 1.139 122.440 121.300 0.002 0.000 2.321 417 W HA -0.132 4.528 4.660 -0.000 0.000 0.306 417 W C 3.186 179.733 176.519 0.047 0.000 1.217 417 W CA 1.970 59.349 57.345 0.056 0.000 1.257 417 W CB -1.293 28.164 29.460 -0.005 0.000 1.145 417 W HN 0.416 nan 8.180 nan 0.000 0.509 418 S N -1.008 114.864 115.700 0.286 0.000 2.388 418 S HA -0.080 4.390 4.470 -0.000 0.000 0.223 418 S C 1.880 176.608 174.600 0.213 0.000 1.034 418 S CA 1.008 59.371 58.200 0.272 0.000 0.963 418 S CB -0.256 63.118 63.200 0.291 0.000 0.827 418 S HN -0.107 nan 8.310 nan 0.000 0.481 419 M N 1.595 121.205 119.600 0.018 0.000 2.374 419 M HA 0.017 4.497 4.480 -0.000 0.000 0.264 419 M C 2.144 178.339 176.300 -0.174 0.000 1.067 419 M CA 0.936 56.050 55.300 -0.309 0.000 1.103 419 M CB -1.342 30.621 32.600 -1.061 0.000 1.402 419 M HN 0.429 nan 8.290 nan 0.000 0.444 420 Q N 1.166 120.966 119.800 -0.000 0.000 2.152 420 Q HA -0.189 4.151 4.340 -0.000 0.000 0.206 420 Q C 1.890 177.908 176.000 0.030 0.000 0.985 420 Q CA 1.745 57.612 55.803 0.107 0.000 0.863 420 Q CB -0.073 28.823 28.738 0.265 0.000 0.904 420 Q HN 0.482 nan 8.270 nan 0.000 0.422 421 R N -0.907 119.614 120.500 0.035 0.000 2.093 421 R HA -0.019 4.321 4.340 -0.000 0.000 0.224 421 R C 2.455 178.764 176.300 0.016 0.000 1.101 421 R CA 1.079 57.190 56.100 0.019 0.000 0.979 421 R CB -0.174 30.189 30.300 0.104 0.000 0.877 421 R HN 0.055 nan 8.270 nan 0.000 0.441 422 V N 1.139 121.023 119.914 -0.050 0.000 2.407 422 V HA -0.243 3.877 4.120 -0.000 0.000 0.248 422 V C 2.375 178.478 176.094 0.015 0.000 1.055 422 V CA 2.008 64.239 62.300 -0.114 0.000 1.049 422 V CB -0.740 30.871 31.823 -0.354 0.000 0.662 422 V HN 0.410 nan 8.190 nan 0.000 0.455 423 A N -0.391 122.451 122.820 0.037 0.000 1.930 423 A HA -0.217 4.103 4.320 -0.000 0.000 0.217 423 A C 2.198 179.843 177.584 0.102 0.000 1.175 423 A CA 1.722 53.879 52.037 0.199 0.000 0.627 423 A CB -0.418 18.740 19.000 0.264 0.000 0.815 423 A HN 0.616 nan 8.150 nan 0.000 0.443 424 E N -0.715 119.354 120.200 -0.217 0.000 2.077 424 E HA -0.196 4.154 4.350 -0.000 0.000 0.193 424 E C 1.960 178.588 176.600 0.047 0.000 0.989 424 E CA 1.224 57.367 56.400 -0.428 0.000 0.800 424 E CB -0.289 28.889 29.700 -0.870 0.000 0.746 424 E HN 0.507 nan 8.360 nan 0.000 0.452 425 L N 0.609 121.934 121.223 0.170 0.000 2.012 425 L HA -0.231 4.109 4.340 -0.000 0.000 0.210 425 L C 2.352 179.235 176.870 0.022 0.000 1.073 425 L CA 1.750 56.650 54.840 0.101 0.000 0.748 425 L CB -0.675 41.420 42.059 0.061 0.000 0.891 425 L HN 0.145 nan 8.230 nan 0.000 0.431 426 Y N -1.076 119.231 120.300 0.012 0.000 2.181 426 Y HA -0.317 4.232 4.550 -0.000 0.000 0.288 426 Y C 2.507 178.456 175.900 0.082 0.000 1.146 426 Y CA 1.950 60.076 58.100 0.043 0.000 1.164 426 Y CB -0.960 37.568 38.460 0.114 0.000 0.982 426 Y HN 0.425 nan 8.280 nan 0.000 0.515 427 Y N 0.987 121.219 120.300 -0.114 0.000 2.181 427 Y HA -0.198 4.352 4.550 -0.000 0.000 0.288 427 Y C 2.374 178.212 175.900 -0.103 0.000 1.146 427 Y CA 2.453 60.477 58.100 -0.127 0.000 1.164 427 Y CB -0.374 38.200 38.460 0.191 0.000 0.982 427 Y HN 0.088 nan 8.280 nan 0.000 0.515 428 K N -0.465 119.871 120.400 -0.108 0.000 2.116 428 K HA -0.039 4.280 4.320 -0.000 0.000 0.203 428 K C 1.780 178.155 176.600 -0.375 0.000 1.052 428 K CA 1.762 57.898 56.287 -0.252 0.000 0.952 428 K CB -0.235 32.124 32.500 -0.235 0.000 0.729 428 K HN 0.508 nan 8.250 nan 0.000 0.446 429 T N -5.230 109.102 114.554 -0.370 0.000 2.975 429 T HA 0.237 4.586 4.350 -0.000 0.000 0.261 429 T C 1.263 175.869 174.700 -0.157 0.000 0.984 429 T CA 0.279 62.203 62.100 -0.293 0.000 0.911 429 T CB 0.457 69.094 68.868 -0.385 0.000 1.127 429 T HN 0.203 nan 8.240 nan 0.000 0.514 430 G N 2.299 110.997 108.800 -0.170 0.000 2.212 430 G HA2 -0.287 3.673 3.960 -0.000 0.000 0.267 430 G HA3 -0.287 3.673 3.960 -0.000 0.000 0.267 430 G C -0.149 174.844 174.900 0.156 0.000 1.002 430 G CA 0.395 45.466 45.100 -0.049 0.000 0.729 430 G HN 0.772 nan 8.290 nan 0.000 0.517 431 D N 0.191 120.665 120.400 0.124 0.000 2.586 431 D HA 0.252 4.892 4.640 -0.000 0.000 0.234 431 D C 1.688 178.080 176.300 0.154 0.000 1.132 431 D CA 0.678 54.745 54.000 0.112 0.000 0.860 431 D CB 0.631 41.465 40.800 0.055 0.000 1.159 431 D HN 0.420 nan 8.370 nan 0.000 0.490 432 A N 5.689 128.575 122.820 0.110 0.000 1.933 432 A HA -0.214 4.106 4.320 -0.000 0.000 0.218 432 A C 2.174 179.791 177.584 0.055 0.000 1.175 432 A CA 1.204 53.295 52.037 0.090 0.000 0.628 432 A CB -0.090 18.959 19.000 0.082 0.000 0.814 432 A HN 0.716 nan 8.150 nan 0.000 0.444 433 R N -0.433 120.102 120.500 0.058 0.000 2.081 433 R HA -0.036 4.304 4.340 -0.000 0.000 0.235 433 R C 2.455 178.742 176.300 -0.021 0.000 1.131 433 R CA 1.226 57.351 56.100 0.042 0.000 0.960 433 R CB -0.464 29.879 30.300 0.072 0.000 0.856 433 R HN 0.497 nan 8.270 nan 0.000 0.436 434 A N 1.456 124.261 122.820 -0.025 0.000 1.898 434 A HA -0.182 4.138 4.320 -0.000 0.000 0.216 434 A C 2.058 179.510 177.584 -0.221 0.000 1.181 434 A CA 1.327 53.310 52.037 -0.090 0.000 0.620 434 A CB -0.356 18.657 19.000 0.022 0.000 0.819 434 A HN 0.217 nan 8.150 nan 0.000 0.442 435 K N -0.039 120.191 120.400 -0.285 0.000 2.009 435 K HA -0.237 4.082 4.320 -0.000 0.000 0.210 435 K C 2.202 178.692 176.600 -0.183 0.000 1.049 435 K CA 2.017 58.021 56.287 -0.471 0.000 0.929 435 K CB -0.223 32.142 32.500 -0.224 0.000 0.714 435 K HN 0.431 nan 8.250 nan 0.000 0.440 436 K N 0.656 121.008 120.400 -0.080 0.000 2.032 436 K HA -0.165 4.155 4.320 -0.000 0.000 0.209 436 K C 2.197 178.766 176.600 -0.053 0.000 1.048 436 K CA 1.594 57.866 56.287 -0.024 0.000 0.927 436 K CB -0.148 32.358 32.500 0.010 0.000 0.712 436 K HN 0.133 nan 8.250 nan 0.000 0.441 437 L N 0.713 121.873 121.223 -0.105 0.000 2.012 437 L HA -0.230 4.109 4.340 -0.000 0.000 0.210 437 L C 2.441 179.271 176.870 -0.066 0.000 1.073 437 L CA 1.262 56.027 54.840 -0.125 0.000 0.748 437 L CB -0.389 41.550 42.059 -0.201 0.000 0.891 437 L HN 0.231 nan 8.230 nan 0.000 0.431 438 L N -0.867 120.284 121.223 -0.120 0.000 2.072 438 L HA -0.190 4.150 4.340 -0.000 0.000 0.205 438 L C 2.285 179.055 176.870 -0.167 0.000 1.079 438 L CA 0.861 55.610 54.840 -0.152 0.000 0.752 438 L CB -0.612 41.314 42.059 -0.222 0.000 0.906 438 L HN 0.249 nan 8.230 nan 0.000 0.436 439 D N 0.282 120.666 120.400 -0.026 0.000 2.116 439 D HA -0.255 4.385 4.640 -0.000 0.000 0.193 439 D C 2.102 178.453 176.300 0.086 0.000 0.998 439 D CA 1.481 55.538 54.000 0.095 0.000 0.836 439 D CB -0.040 40.846 40.800 0.143 0.000 0.951 439 D HN 0.220 nan 8.370 nan 0.000 0.449 440 K N -0.832 119.627 120.400 0.098 0.000 2.062 440 K HA -0.128 4.192 4.320 -0.000 0.000 0.205 440 K C 2.195 178.911 176.600 0.193 0.000 1.051 440 K CA 0.692 57.058 56.287 0.133 0.000 0.941 440 K CB -0.178 32.395 32.500 0.122 0.000 0.719 440 K HN 0.154 nan 8.250 nan 0.000 0.440 441 W N 1.145 122.457 121.300 0.020 0.000 2.355 441 W HA -0.158 4.502 4.660 -0.000 0.000 0.309 441 W C 1.925 178.544 176.519 0.167 0.000 1.206 441 W CA 2.273 59.693 57.345 0.126 0.000 1.284 441 W CB -0.334 29.158 29.460 0.054 0.000 1.145 441 W HN 0.158 nan 8.180 nan 0.000 0.502 442 A N 0.226 123.169 122.820 0.204 0.000 1.972 442 A HA -0.232 4.088 4.320 -0.000 0.000 0.219 442 A C 1.968 179.513 177.584 -0.065 0.000 1.169 442 A CA 2.025 54.041 52.037 -0.035 0.000 0.635 442 A CB -0.855 17.973 19.000 -0.287 0.000 0.810 442 A HN 0.416 nan 8.150 nan 0.000 0.446 443 K N -1.692 118.723 120.400 0.025 0.000 2.062 443 K HA -0.179 4.141 4.320 -0.000 0.000 0.205 443 K C 1.779 178.393 176.600 0.023 0.000 1.051 443 K CA 1.396 57.712 56.287 0.047 0.000 0.941 443 K CB -0.323 32.235 32.500 0.097 0.000 0.719 443 K HN 0.636 nan 8.250 nan 0.000 0.440 444 W N 1.326 122.536 121.300 -0.150 0.000 2.333 444 W HA -0.240 4.420 4.660 -0.000 0.000 0.316 444 W C 1.646 178.012 176.519 -0.256 0.000 1.215 444 W CA 1.467 58.698 57.345 -0.191 0.000 1.278 444 W CB -0.547 28.777 29.460 -0.225 0.000 1.154 444 W HN 0.143 nan 8.180 nan 0.000 0.486 445 I N 1.672 121.782 120.570 -0.766 0.000 2.500 445 I HA -0.202 3.968 4.170 -0.000 0.000 0.252 445 I C 1.880 177.641 176.117 -0.593 0.000 1.142 445 I CA 1.551 62.197 61.300 -1.091 0.000 1.451 445 I CB -0.864 36.474 38.000 -1.103 0.000 1.093 445 I HN -0.004 nan 8.210 nan 0.000 0.430 446 N N 0.872 119.366 118.700 -0.343 0.000 2.289 446 N HA -0.074 4.666 4.740 -0.000 0.000 0.184 446 N C 1.787 177.194 175.510 -0.172 0.000 1.016 446 N CA 1.293 54.239 53.050 -0.173 0.000 0.872 446 N CB -0.499 37.956 38.487 -0.054 0.000 0.973 446 N HN 0.529 nan 8.380 nan 0.000 0.433 447 G N -0.016 108.648 108.800 -0.226 0.000 2.744 447 G HA2 -0.085 3.875 3.960 -0.000 0.000 0.211 447 G HA3 -0.085 3.875 3.960 -0.000 0.000 0.211 447 G C 1.106 175.864 174.900 -0.236 0.000 1.143 447 G CA 0.189 45.181 45.100 -0.180 0.000 0.788 447 G HN 0.200 nan 8.290 nan 0.000 0.534 448 E N -0.169 119.811 120.200 -0.367 0.000 2.583 448 E HA 0.205 4.555 4.350 -0.000 0.000 0.213 448 E C 0.185 176.622 176.600 -0.272 0.000 0.989 448 E CA -0.259 55.941 56.400 -0.333 0.000 0.991 448 E CB 0.915 30.271 29.700 -0.575 0.000 1.040 448 E HN 0.394 nan 8.360 nan 0.000 0.481 449 I N 2.337 122.741 120.570 -0.276 0.000 2.342 449 I HA 0.131 4.301 4.170 -0.000 0.000 0.291 449 I C 0.243 176.169 176.117 -0.317 0.000 1.010 449 I CA -0.117 61.000 61.300 -0.304 0.000 1.308 449 I CB 0.674 38.504 38.000 -0.283 0.000 1.400 449 I HN -0.390 nan 8.210 nan 0.000 0.488 450 K N 7.076 127.250 120.400 -0.377 0.000 2.450 450 K HA 0.493 4.813 4.320 -0.000 0.000 0.257 450 K C -1.320 175.081 176.600 -0.333 0.000 0.953 450 K CA -0.600 55.515 56.287 -0.287 0.000 0.844 450 K CB 1.797 34.131 32.500 -0.276 0.000 1.103 450 K HN 0.249 nan 8.250 nan 0.000 0.429 451 F N 1.838 121.800 119.950 0.020 0.000 2.415 451 F HA 0.278 4.805 4.527 -0.000 0.000 0.348 451 F C 0.764 176.583 175.800 0.032 0.000 1.119 451 F CA -0.686 57.352 58.000 0.064 0.000 1.069 451 F CB 0.981 40.004 39.000 0.039 0.000 1.124 451 F HN 0.373 nan 8.300 nan 0.000 0.472 452 N N 1.367 120.194 118.700 0.211 0.000 2.495 452 N HA 0.340 5.079 4.740 -0.000 0.000 0.280 452 N C 0.793 176.367 175.510 0.107 0.000 1.168 452 N CA -0.123 52.991 53.050 0.107 0.000 0.978 452 N CB 1.589 40.110 38.487 0.056 0.000 1.191 452 N HN 0.687 nan 8.380 nan 0.000 0.497 453 A N 0.493 123.347 122.820 0.056 0.000 2.019 453 A HA -0.178 4.142 4.320 -0.000 0.000 0.219 453 A C 1.041 178.645 177.584 0.033 0.000 1.164 453 A CA 1.564 53.624 52.037 0.038 0.000 0.644 453 A CB -0.372 18.637 19.000 0.016 0.000 0.805 453 A HN 0.750 nan 8.150 nan 0.000 0.449 454 D N -2.209 118.209 120.400 0.031 0.000 2.319 454 D HA 0.284 4.924 4.640 -0.000 0.000 0.230 454 D C 1.122 177.439 176.300 0.030 0.000 1.094 454 D CA 0.782 54.790 54.000 0.014 0.000 0.856 454 D CB -0.592 40.202 40.800 -0.010 0.000 0.915 454 D HN 0.711 nan 8.370 nan 0.000 0.517 455 G N 0.091 108.940 108.800 0.083 0.000 2.176 455 G HA2 -0.282 3.677 3.960 -0.000 0.000 0.253 455 G HA3 -0.282 3.677 3.960 -0.000 0.000 0.253 455 G C 0.552 175.594 174.900 0.238 0.000 0.979 455 G CA 0.578 45.758 45.100 0.133 0.000 0.641 455 G HN 0.791 nan 8.290 nan 0.000 0.530 456 T N -0.956 113.713 114.554 0.192 0.000 2.824 456 T HA 0.814 5.164 4.350 -0.000 0.000 0.277 456 T C -0.042 174.849 174.700 0.319 0.000 0.975 456 T CA 0.085 62.334 62.100 0.247 0.000 0.966 456 T CB 1.935 70.853 68.868 0.083 0.000 1.054 456 T HN 1.605 nan 8.240 nan 0.000 0.533 457 F N -2.030 117.979 119.950 0.097 0.000 2.686 457 F HA 0.744 5.271 4.527 -0.000 0.000 0.311 457 F C -1.276 174.439 175.800 -0.142 0.000 1.128 457 F CA -1.258 56.678 58.000 -0.108 0.000 0.946 457 F CB 1.577 40.420 39.000 -0.261 0.000 1.336 457 F HN 0.660 nan 8.300 nan 0.000 0.457 458 Q N 2.098 121.843 119.800 -0.093 0.000 2.389 458 Q HA 0.784 5.124 4.340 -0.000 0.000 0.277 458 Q C -1.261 174.733 176.000 -0.010 0.000 1.082 458 Q CA -1.077 54.660 55.803 -0.111 0.000 0.810 458 Q CB 3.583 32.244 28.738 -0.128 0.000 1.374 458 Q HN 0.801 nan 8.270 nan 0.000 0.422 459 I N -2.580 118.000 120.570 0.017 0.000 3.074 459 I HA 0.702 4.872 4.170 -0.000 0.000 0.310 459 I C -2.756 173.235 176.117 -0.209 0.000 1.153 459 I CA -3.154 58.080 61.300 -0.111 0.000 0.993 459 I CB 2.088 39.990 38.000 -0.164 0.000 1.237 459 I HN 0.294 nan 8.210 nan 0.000 0.443 460 P HA 0.083 nan 4.420 nan 0.000 0.266 460 P C -0.247 176.794 177.300 -0.432 0.000 1.195 460 P CA 0.166 62.824 63.100 -0.736 0.000 0.768 460 P CB 1.111 32.283 31.700 -0.879 0.000 0.838 461 S N 0.964 116.544 115.700 -0.200 0.000 3.142 461 S HA 0.138 4.608 4.470 -0.000 0.000 0.223 461 S C 0.281 174.998 174.600 0.196 0.000 0.939 461 S CA 0.460 58.710 58.200 0.083 0.000 0.826 461 S CB -0.080 63.175 63.200 0.092 0.000 0.823 461 S HN 0.429 nan 8.310 nan 0.000 0.612 462 T N 3.591 118.199 114.554 0.090 0.000 2.795 462 T HA 0.667 5.017 4.350 -0.000 0.000 0.282 462 T C -0.214 174.508 174.700 0.037 0.000 0.980 462 T CA -0.396 61.782 62.100 0.130 0.000 1.012 462 T CB 1.011 69.938 68.868 0.099 0.000 0.936 462 T HN 0.516 nan 8.240 nan 0.000 0.457 463 I N -0.252 120.369 120.570 0.085 0.000 3.002 463 I HA 0.914 5.084 4.170 -0.000 0.000 0.310 463 I C -1.161 174.904 176.117 -0.088 0.000 1.087 463 I CA -1.019 60.250 61.300 -0.052 0.000 1.017 463 I CB 2.619 40.586 38.000 -0.056 0.000 1.226 463 I HN 0.355 nan 8.210 nan 0.000 0.443 464 D N 1.349 121.563 120.400 -0.309 0.000 2.579 464 D HA 0.609 5.249 4.640 -0.000 0.000 0.257 464 D C -2.190 173.796 176.300 -0.524 0.000 1.176 464 D CA -0.229 53.649 54.000 -0.202 0.000 0.914 464 D CB 2.248 43.022 40.800 -0.044 0.000 1.431 464 D HN 0.616 nan 8.370 nan 0.000 0.454 465 W N 0.368 121.701 121.300 0.055 0.000 3.032 465 W HA 0.492 5.152 4.660 -0.000 0.000 0.335 465 W C -0.443 176.112 176.519 0.060 0.000 1.154 465 W CA -0.609 56.765 57.345 0.049 0.000 1.204 465 W CB 1.727 31.217 29.460 0.051 0.000 1.416 465 W HN 0.031 nan 8.180 nan 0.000 0.521 466 E N 1.495 121.876 120.200 0.303 0.000 2.272 466 E HA 0.619 4.969 4.350 -0.000 0.000 0.269 466 E C 0.258 176.972 176.600 0.191 0.000 0.877 466 E CA -0.522 56.007 56.400 0.215 0.000 0.755 466 E CB 2.257 32.062 29.700 0.175 0.000 1.192 466 E HN 0.681 nan 8.360 nan 0.000 0.422 467 G N 2.277 111.159 108.800 0.137 0.000 2.568 467 G HA2 -0.208 3.752 3.960 -0.000 0.000 0.222 467 G HA3 -0.208 3.752 3.960 -0.000 0.000 0.222 467 G C -0.849 174.033 174.900 -0.030 0.000 1.321 467 G CA -0.035 45.099 45.100 0.056 0.000 0.893 467 G HN 0.669 nan 8.290 nan 0.000 0.569 468 Q N -1.174 118.514 119.800 -0.187 0.000 2.534 468 Q HA 0.735 5.075 4.340 -0.000 0.000 0.290 468 Q C -3.114 172.567 176.000 -0.531 0.000 0.991 468 Q CA -1.810 53.682 55.803 -0.520 0.000 0.783 468 Q CB 2.924 31.450 28.738 -0.352 0.000 1.470 468 Q HN 0.627 nan 8.270 nan 0.000 0.406 469 P HA 0.112 nan 4.420 nan 0.000 0.274 469 P C -0.831 176.357 177.300 -0.187 0.000 1.246 469 P CA -0.125 62.641 63.100 -0.556 0.000 0.795 469 P CB 0.506 31.578 31.700 -1.047 0.000 1.006 470 D N 0.096 120.494 120.400 -0.005 0.000 2.372 470 D HA 0.084 4.723 4.640 -0.000 0.000 0.243 470 D C 0.278 176.829 176.300 0.419 0.000 1.121 470 D CA 0.456 54.541 54.000 0.142 0.000 0.898 470 D CB -0.002 40.857 40.800 0.098 0.000 1.202 470 D HN 0.198 nan 8.370 nan 0.000 0.428 471 T N 2.032 116.783 114.554 0.328 0.000 2.905 471 T HA -0.107 4.243 4.350 -0.000 0.000 0.299 471 T C 0.201 175.106 174.700 0.342 0.000 1.024 471 T CA -0.026 62.288 62.100 0.358 0.000 1.151 471 T CB 0.255 69.217 68.868 0.158 0.000 0.987 471 T HN 0.248 nan 8.240 nan 0.000 0.535 472 W N 5.017 126.324 121.300 0.012 0.000 2.304 472 W HA 0.183 4.842 4.660 -0.000 0.000 0.313 472 W C -0.063 176.361 176.519 -0.158 0.000 1.323 472 W CA -0.590 56.716 57.345 -0.064 0.000 1.223 472 W CB 0.329 29.599 29.460 -0.318 0.000 1.237 472 W HN 0.459 nan 8.180 nan 0.000 0.535 473 N N 7.696 125.980 118.700 -0.694 0.000 2.524 473 N HA 0.233 4.973 4.740 -0.000 0.000 0.261 473 N C -2.001 172.897 175.510 -1.020 0.000 0.998 473 N CA -1.988 50.655 53.050 -0.678 0.000 0.915 473 N CB 1.875 40.137 38.487 -0.375 0.000 1.187 473 N HN 0.117 nan 8.380 nan 0.000 0.507 474 P HA -0.054 nan 4.420 nan 0.000 0.221 474 P C 1.028 178.135 177.300 -0.321 0.000 1.145 474 P CA 1.094 63.868 63.100 -0.544 0.000 0.795 474 P CB 0.475 32.090 31.700 -0.143 0.000 0.775 475 T N -1.942 112.431 114.554 -0.302 0.000 3.051 475 T HA -0.034 4.316 4.350 -0.000 0.000 0.255 475 T C 1.726 176.319 174.700 -0.179 0.000 1.085 475 T CA 0.598 62.592 62.100 -0.178 0.000 1.109 475 T CB -0.259 68.529 68.868 -0.132 0.000 0.921 475 T HN 0.108 nan 8.240 nan 0.000 0.488 476 Q N -0.259 119.382 119.800 -0.267 0.000 2.204 476 Q HA 0.267 4.607 4.340 -0.000 0.000 0.198 476 Q C 1.334 177.214 176.000 -0.200 0.000 0.946 476 Q CA 0.962 56.641 55.803 -0.207 0.000 0.859 476 Q CB -0.080 28.531 28.738 -0.211 0.000 0.946 476 Q HN 0.548 nan 8.270 nan 0.000 0.474 477 G N 0.363 108.922 108.800 -0.401 0.000 2.562 477 G HA2 -0.379 3.581 3.960 -0.000 0.000 0.250 477 G HA3 -0.379 3.581 3.960 -0.000 0.000 0.250 477 G C -0.775 174.125 174.900 0.000 0.000 1.269 477 G CA 0.025 44.971 45.100 -0.256 0.000 0.919 477 G HN 0.435 nan 8.290 nan 0.000 0.574 478 Y N 1.932 122.349 120.300 0.194 0.000 2.442 478 Y HA 0.443 4.993 4.550 -0.000 0.000 0.330 478 Y C 2.086 178.069 175.900 0.138 0.000 1.129 478 Y CA 0.913 59.187 58.100 0.290 0.000 1.365 478 Y CB 1.173 39.800 38.460 0.278 0.000 1.233 478 Y HN 0.931 nan 8.280 nan 0.000 0.529 479 T N 0.649 115.068 114.554 -0.225 0.000 3.044 479 T HA 0.280 4.630 4.350 -0.000 0.000 0.250 479 T C 1.375 175.778 174.700 -0.494 0.000 1.081 479 T CA 0.514 62.453 62.100 -0.268 0.000 1.040 479 T CB -0.188 68.603 68.868 -0.128 0.000 0.962 479 T HN 1.247 nan 8.240 nan 0.000 0.506 480 G N 1.890 109.992 108.800 -1.163 0.000 2.213 480 G HA2 -0.279 3.681 3.960 -0.000 0.000 0.226 480 G HA3 -0.279 3.681 3.960 -0.000 0.000 0.226 480 G C 0.228 174.812 174.900 -0.527 0.000 0.992 480 G CA -0.137 44.414 45.100 -0.915 0.000 0.632 480 G HN 0.572 nan 8.290 nan 0.000 0.511 481 N N -0.633 117.823 118.700 -0.408 0.000 2.686 481 N HA -0.213 4.527 4.740 -0.000 0.000 0.261 481 N C 1.481 176.854 175.510 -0.229 0.000 1.001 481 N CA 1.600 54.516 53.050 -0.223 0.000 0.764 481 N CB -1.246 37.150 38.487 -0.151 0.000 0.898 481 N HN 1.543 nan 8.380 nan 0.000 0.544 482 A N 0.432 123.141 122.820 -0.185 0.000 2.024 482 A HA -0.150 4.170 4.320 -0.000 0.000 0.220 482 A C 1.707 179.181 177.584 -0.183 0.000 1.164 482 A CA 1.238 53.190 52.037 -0.142 0.000 0.643 482 A CB 0.023 18.986 19.000 -0.062 0.000 0.806 482 A HN 0.491 nan 8.150 nan 0.000 0.451 483 N N -0.889 117.705 118.700 -0.176 0.000 2.270 483 N HA 0.150 4.890 4.740 -0.000 0.000 0.198 483 N C -0.501 174.870 175.510 -0.232 0.000 1.117 483 N CA 0.038 53.014 53.050 -0.124 0.000 0.845 483 N CB 0.480 38.944 38.487 -0.039 0.000 0.980 483 N HN 0.404 nan 8.380 nan 0.000 0.486 484 L N 1.941 122.914 121.223 -0.417 0.000 2.280 484 L HA 0.325 4.665 4.340 -0.000 0.000 0.287 484 L C -0.951 175.648 176.870 -0.452 0.000 1.023 484 L CA -0.442 54.203 54.840 -0.325 0.000 0.819 484 L CB 0.541 42.428 42.059 -0.286 0.000 1.212 484 L HN 0.069 nan 8.230 nan 0.000 0.420 485 H N 3.821 122.932 119.070 0.068 0.000 2.600 485 H HA 0.438 4.994 4.556 -0.000 0.000 0.357 485 H C -0.929 174.368 175.328 -0.050 0.000 1.106 485 H CA -0.660 55.392 56.048 0.007 0.000 1.193 485 H CB 2.493 32.244 29.762 -0.019 0.000 1.594 485 H HN 0.438 nan 8.280 nan 0.000 0.526 486 V N 2.835 122.641 119.914 -0.179 0.000 2.644 486 V HA 0.311 4.430 4.120 -0.000 0.000 0.295 486 V C -0.497 175.384 176.094 -0.355 0.000 1.053 486 V CA -0.335 61.556 62.300 -0.683 0.000 0.987 486 V CB 1.160 32.396 31.823 -0.977 0.000 1.006 486 V HN 0.655 nan 8.190 nan 0.000 0.472 487 K N 4.545 124.705 120.400 -0.400 0.000 2.397 487 K HA 0.540 4.859 4.320 -0.000 0.000 0.253 487 K C -1.433 175.053 176.600 -0.190 0.000 0.932 487 K CA -0.734 55.436 56.287 -0.195 0.000 0.795 487 K CB 2.313 34.731 32.500 -0.137 0.000 1.159 487 K HN 0.471 nan 8.250 nan 0.000 0.424 488 V N 3.890 123.735 119.914 -0.115 0.000 2.427 488 V HA 0.007 4.127 4.120 -0.000 0.000 0.268 488 V C 1.161 177.145 176.094 -0.183 0.000 1.046 488 V CA -0.114 62.066 62.300 -0.199 0.000 0.970 488 V CB 0.985 32.617 31.823 -0.319 0.000 1.001 488 V HN 0.668 nan 8.190 nan 0.000 0.476 489 V N 4.568 124.383 119.914 -0.166 0.000 2.426 489 V HA 0.057 4.177 4.120 -0.000 0.000 0.242 489 V C 0.735 176.777 176.094 -0.087 0.000 1.036 489 V CA 1.506 63.753 62.300 -0.087 0.000 1.044 489 V CB -0.213 31.587 31.823 -0.039 0.000 0.688 489 V HN 1.088 nan 8.190 nan 0.000 0.462 490 N N -2.096 116.511 118.700 -0.156 0.000 2.732 490 N HA 0.411 5.151 4.740 -0.000 0.000 0.259 490 N C -1.493 173.831 175.510 -0.310 0.000 1.402 490 N CA -0.815 52.165 53.050 -0.117 0.000 0.829 490 N CB 1.095 39.584 38.487 0.003 0.000 1.495 490 N HN 0.050 nan 8.380 nan 0.000 0.511 491 Y N -1.645 118.618 120.300 -0.061 0.000 2.549 491 Y HA 0.872 5.422 4.550 -0.000 0.000 0.339 491 Y C 0.901 176.752 175.900 -0.082 0.000 1.053 491 Y CA -0.328 57.712 58.100 -0.100 0.000 1.105 491 Y CB 2.323 40.706 38.460 -0.129 0.000 1.258 491 Y HN 0.949 nan 8.280 nan 0.000 0.478 492 G N -0.766 108.063 108.800 0.049 0.000 2.682 492 G HA2 0.470 4.429 3.960 -0.000 0.000 0.303 492 G HA3 0.470 4.429 3.960 -0.000 0.000 0.303 492 G C -1.405 173.427 174.900 -0.113 0.000 1.341 492 G CA -0.929 44.159 45.100 -0.021 0.000 0.784 492 G HN 0.347 nan 8.290 nan 0.000 0.497 493 T N 1.339 115.778 114.554 -0.192 0.000 3.377 493 T HA 0.276 4.625 4.350 -0.000 0.000 0.270 493 T C -0.663 173.888 174.700 -0.248 0.000 1.586 493 T CA -0.338 61.521 62.100 -0.402 0.000 1.487 493 T CB 0.273 68.783 68.868 -0.597 0.000 0.994 493 T HN 0.445 nan 8.240 nan 0.000 0.689 494 D N 2.011 122.381 120.400 -0.049 0.000 2.338 494 D HA 0.140 4.780 4.640 -0.000 0.000 0.255 494 D C 1.164 177.495 176.300 0.051 0.000 1.237 494 D CA -0.305 53.723 54.000 0.047 0.000 0.883 494 D CB 0.816 41.754 40.800 0.230 0.000 1.087 494 D HN 0.329 nan 8.370 nan 0.000 0.485 495 L N 3.296 124.477 121.223 -0.070 0.000 2.217 495 L HA 0.023 4.363 4.340 -0.000 0.000 0.211 495 L C 2.435 179.307 176.870 0.004 0.000 1.107 495 L CA 0.929 55.721 54.840 -0.080 0.000 0.783 495 L CB -0.160 41.747 42.059 -0.253 0.000 0.919 495 L HN 0.465 nan 8.230 nan 0.000 0.442 496 G N -0.628 108.147 108.800 -0.040 0.000 2.394 496 G HA2 -0.192 3.768 3.960 -0.000 0.000 0.214 496 G HA3 -0.192 3.768 3.960 -0.000 0.000 0.214 496 G C 1.597 176.729 174.900 0.386 0.000 1.176 496 G CA 0.797 45.890 45.100 -0.012 0.000 0.786 496 G HN 0.377 nan 8.290 nan 0.000 0.533 497 C N 1.157 120.691 119.300 0.390 0.000 2.429 497 C HA 0.156 4.616 4.460 -0.000 0.000 0.277 497 C C 3.532 178.716 174.990 0.322 0.000 1.262 497 C CA 0.804 60.007 59.018 0.307 0.000 1.733 497 C CB -0.973 26.927 27.740 0.267 0.000 2.010 497 C HN 0.547 nan 8.230 nan 0.000 0.483 498 A N 0.393 123.391 122.820 0.297 0.000 1.972 498 A HA -0.136 4.184 4.320 -0.000 0.000 0.219 498 A C 2.259 179.990 177.584 0.245 0.000 1.169 498 A CA 2.195 54.389 52.037 0.262 0.000 0.635 498 A CB -0.639 18.543 19.000 0.303 0.000 0.810 498 A HN 0.559 nan 8.150 nan 0.000 0.446 499 S N -0.596 115.279 115.700 0.291 0.000 2.355 499 S HA -0.132 4.338 4.470 -0.000 0.000 0.222 499 S C 2.341 177.144 174.600 0.338 0.000 1.031 499 S CA 1.409 59.812 58.200 0.339 0.000 0.993 499 S CB -0.378 63.058 63.200 0.393 0.000 0.859 499 S HN 0.692 nan 8.310 nan 0.000 0.453 500 S N 1.256 117.202 115.700 0.410 0.000 2.370 500 S HA -0.102 4.368 4.470 -0.000 0.000 0.226 500 S C 1.880 176.703 174.600 0.371 0.000 1.033 500 S CA 1.098 59.567 58.200 0.449 0.000 1.011 500 S CB -0.480 63.054 63.200 0.557 0.000 0.852 500 S HN 0.339 nan 8.310 nan 0.000 0.457 501 L N 1.937 123.368 121.223 0.346 0.000 2.012 501 L HA 0.072 4.411 4.340 -0.000 0.000 0.210 501 L C 2.508 179.562 176.870 0.307 0.000 1.073 501 L CA 2.228 57.288 54.840 0.367 0.000 0.748 501 L CB -1.355 40.921 42.059 0.362 0.000 0.891 501 L HN 0.323 nan 8.230 nan 0.000 0.431 502 A N -0.355 122.609 122.820 0.239 0.000 1.908 502 A HA -0.278 4.042 4.320 -0.000 0.000 0.218 502 A C 2.260 179.971 177.584 0.212 0.000 1.181 502 A CA 1.860 54.008 52.037 0.184 0.000 0.627 502 A CB -1.029 18.048 19.000 0.128 0.000 0.818 502 A HN 0.651 nan 8.150 nan 0.000 0.445 503 N N -0.142 118.702 118.700 0.239 0.000 2.043 503 N HA -0.149 4.591 4.740 -0.000 0.000 0.193 503 N C 1.743 177.470 175.510 0.362 0.000 1.037 503 N CA 2.364 55.573 53.050 0.265 0.000 0.851 503 N CB -0.723 37.940 38.487 0.294 0.000 1.027 503 N HN 0.432 nan 8.380 nan 0.000 0.422 504 T N 2.029 116.805 114.554 0.370 0.000 2.684 504 T HA -0.086 4.264 4.350 -0.000 0.000 0.267 504 T C 2.067 177.021 174.700 0.423 0.000 1.036 504 T CA 1.192 63.515 62.100 0.372 0.000 1.148 504 T CB -0.317 68.747 68.868 0.326 0.000 0.863 504 T HN 0.204 nan 8.240 nan 0.000 0.436 505 L N 0.613 122.076 121.223 0.399 0.000 2.131 505 L HA -0.106 4.233 4.340 -0.000 0.000 0.210 505 L C 2.887 179.979 176.870 0.371 0.000 1.092 505 L CA 1.122 56.203 54.840 0.401 0.000 0.759 505 L CB -1.029 41.211 42.059 0.302 0.000 0.903 505 L HN 0.322 nan 8.230 nan 0.000 0.435 506 T N -1.346 113.379 114.554 0.285 0.000 2.701 506 T HA -0.191 4.158 4.350 -0.000 0.000 0.263 506 T C 1.749 176.556 174.700 0.179 0.000 1.040 506 T CA 1.334 63.565 62.100 0.218 0.000 1.147 506 T CB -0.360 68.575 68.868 0.110 0.000 0.865 506 T HN 0.173 nan 8.240 nan 0.000 0.426 507 Y N 0.090 120.481 120.300 0.152 0.000 2.165 507 Y HA -0.145 4.405 4.550 -0.000 0.000 0.286 507 Y C 2.339 178.397 175.900 0.263 0.000 1.155 507 Y CA 1.186 59.331 58.100 0.075 0.000 1.164 507 Y CB -0.641 37.853 38.460 0.056 0.000 0.978 507 Y HN 0.271 nan 8.280 nan 0.000 0.513 508 Y N 0.076 120.623 120.300 0.413 0.000 2.145 508 Y HA -0.245 4.304 4.550 -0.000 0.000 0.286 508 Y C 2.399 178.531 175.900 0.387 0.000 1.145 508 Y CA 1.285 59.649 58.100 0.440 0.000 1.148 508 Y CB -0.796 37.889 38.460 0.375 0.000 0.981 508 Y HN 0.041 nan 8.280 nan 0.000 0.507 509 A N 0.794 123.769 122.820 0.258 0.000 1.883 509 A HA -0.160 4.160 4.320 -0.000 0.000 0.217 509 A C 2.464 180.181 177.584 0.222 0.000 1.186 509 A CA 2.182 54.323 52.037 0.173 0.000 0.624 509 A CB -1.631 17.516 19.000 0.244 0.000 0.822 509 A HN 0.654 nan 8.150 nan 0.000 0.444 510 A N -0.604 122.375 122.820 0.266 0.000 1.948 510 A HA -0.209 4.111 4.320 -0.000 0.000 0.220 510 A C 2.097 179.704 177.584 0.038 0.000 1.177 510 A CA 2.518 54.565 52.037 0.016 0.000 0.636 510 A CB -0.347 18.536 19.000 -0.194 0.000 0.815 510 A HN 0.460 nan 8.150 nan 0.000 0.449 511 K N 0.022 120.462 120.400 0.067 0.000 2.166 511 K HA -0.005 4.315 4.320 -0.000 0.000 0.201 511 K C 2.126 178.678 176.600 -0.079 0.000 1.052 511 K CA 1.573 57.803 56.287 -0.095 0.000 0.969 511 K CB -0.173 32.076 32.500 -0.418 0.000 0.761 511 K HN 0.531 nan 8.250 nan 0.000 0.459 512 S N -1.600 114.067 115.700 -0.055 0.000 2.486 512 S HA 0.188 4.658 4.470 -0.000 0.000 0.220 512 S C 1.468 176.044 174.600 -0.040 0.000 1.011 512 S CA 0.359 58.526 58.200 -0.055 0.000 0.921 512 S CB 0.088 63.052 63.200 -0.393 0.000 0.785 512 S HN 0.435 nan 8.310 nan 0.000 0.517 513 G N 1.495 110.283 108.800 -0.019 0.000 2.155 513 G HA2 -0.282 3.678 3.960 -0.000 0.000 0.257 513 G HA3 -0.282 3.678 3.960 -0.000 0.000 0.257 513 G C -0.259 174.666 174.900 0.041 0.000 0.983 513 G CA 0.210 45.332 45.100 0.036 0.000 0.676 513 G HN 0.688 nan 8.290 nan 0.000 0.528 514 D N 0.258 120.661 120.400 0.005 0.000 2.349 514 D HA 0.346 4.986 4.640 -0.000 0.000 0.266 514 D C 1.550 177.903 176.300 0.088 0.000 1.293 514 D CA -0.119 53.922 54.000 0.068 0.000 0.926 514 D CB 0.493 41.375 40.800 0.137 0.000 1.090 514 D HN 0.142 nan 8.370 nan 0.000 0.502 515 E N 1.980 122.222 120.200 0.069 0.000 2.106 515 E HA -0.120 4.229 4.350 -0.000 0.000 0.192 515 E C 1.591 178.213 176.600 0.037 0.000 0.984 515 E CA 0.954 57.378 56.400 0.040 0.000 0.806 515 E CB 0.009 29.727 29.700 0.031 0.000 0.750 515 E HN 0.569 nan 8.360 nan 0.000 0.458 516 T N 0.551 115.144 114.554 0.065 0.000 2.720 516 T HA -0.108 4.242 4.350 -0.000 0.000 0.268 516 T C 2.111 176.863 174.700 0.086 0.000 1.037 516 T CA 1.523 63.662 62.100 0.066 0.000 1.144 516 T CB -0.207 68.709 68.868 0.079 0.000 0.864 516 T HN 0.063 nan 8.240 nan 0.000 0.444 517 S N 0.699 116.489 115.700 0.149 0.000 2.356 517 S HA -0.089 4.381 4.470 -0.000 0.000 0.223 517 S C 2.112 176.781 174.600 0.115 0.000 1.032 517 S CA 0.927 59.246 58.200 0.197 0.000 1.005 517 S CB -0.269 63.170 63.200 0.398 0.000 0.867 517 S HN 0.399 nan 8.310 nan 0.000 0.449 518 R N 1.360 121.883 120.500 0.038 0.000 2.083 518 R HA -0.194 4.146 4.340 -0.000 0.000 0.237 518 R C 2.573 178.810 176.300 -0.105 0.000 1.137 518 R CA 1.897 57.923 56.100 -0.124 0.000 0.951 518 R CB -0.345 29.757 30.300 -0.330 0.000 0.851 518 R HN 0.695 nan 8.270 nan 0.000 0.434 519 Q N -0.540 119.215 119.800 -0.074 0.000 2.123 519 Q HA -0.094 4.246 4.340 -0.000 0.000 0.199 519 Q C 1.443 177.388 176.000 -0.090 0.000 0.966 519 Q CA 1.234 56.980 55.803 -0.095 0.000 0.845 519 Q CB -0.246 28.444 28.738 -0.082 0.000 0.907 519 Q HN 0.209 nan 8.270 nan 0.000 0.439 520 N N 1.562 120.257 118.700 -0.009 0.000 2.120 520 N HA -0.115 4.625 4.740 -0.000 0.000 0.188 520 N C 1.823 177.364 175.510 0.051 0.000 1.024 520 N CA 1.681 54.774 53.050 0.071 0.000 0.852 520 N CB -0.487 38.075 38.487 0.125 0.000 1.003 520 N HN 0.469 nan 8.380 nan 0.000 0.424 521 A N 0.837 123.670 122.820 0.023 0.000 1.877 521 A HA -0.202 4.118 4.320 -0.000 0.000 0.216 521 A C 2.170 179.659 177.584 -0.159 0.000 1.186 521 A CA 1.602 53.639 52.037 -0.000 0.000 0.620 521 A CB -0.718 18.325 19.000 0.072 0.000 0.822 521 A HN 0.397 nan 8.150 nan 0.000 0.443 522 Q N -0.434 119.195 119.800 -0.284 0.000 2.119 522 Q HA -0.170 4.170 4.340 -0.000 0.000 0.201 522 Q C 1.997 177.835 176.000 -0.270 0.000 0.972 522 Q CA 1.659 57.151 55.803 -0.519 0.000 0.847 522 Q CB -0.097 28.320 28.738 -0.534 0.000 0.903 522 Q HN 0.678 nan 8.270 nan 0.000 0.433 523 K N 0.076 120.346 120.400 -0.217 0.000 2.057 523 K HA -0.114 4.206 4.320 -0.000 0.000 0.207 523 K C 2.163 178.718 176.600 -0.075 0.000 1.049 523 K CA 1.093 57.220 56.287 -0.267 0.000 0.931 523 K CB -0.057 32.040 32.500 -0.672 0.000 0.714 523 K HN 0.217 nan 8.250 nan 0.000 0.440 524 L N 0.851 122.079 121.223 0.008 0.000 1.989 524 L HA -0.233 4.107 4.340 -0.000 0.000 0.211 524 L C 2.339 179.201 176.870 -0.013 0.000 1.071 524 L CA 1.277 56.044 54.840 -0.122 0.000 0.749 524 L CB -0.495 41.466 42.059 -0.163 0.000 0.890 524 L HN 0.176 nan 8.230 nan 0.000 0.431 525 L N -0.566 120.680 121.223 0.038 0.000 2.042 525 L HA -0.257 4.083 4.340 -0.000 0.000 0.210 525 L C 2.302 179.360 176.870 0.314 0.000 1.076 525 L CA 1.202 56.164 54.840 0.203 0.000 0.749 525 L CB -0.682 41.377 42.059 0.000 0.000 0.893 525 L HN 0.303 nan 8.230 nan 0.000 0.432 526 D N 0.084 120.593 120.400 0.182 0.000 2.097 526 D HA -0.149 4.490 4.640 -0.000 0.000 0.195 526 D C 2.247 178.716 176.300 0.282 0.000 0.989 526 D CA 1.514 55.647 54.000 0.222 0.000 0.827 526 D CB -0.120 40.736 40.800 0.094 0.000 0.966 526 D HN 0.308 nan 8.370 nan 0.000 0.456 527 A N 0.726 123.693 122.820 0.245 0.000 1.908 527 A HA -0.193 4.127 4.320 -0.000 0.000 0.218 527 A C 2.290 180.166 177.584 0.487 0.000 1.181 527 A CA 1.535 53.783 52.037 0.351 0.000 0.627 527 A CB -0.569 18.695 19.000 0.441 0.000 0.818 527 A HN 0.160 nan 8.150 nan 0.000 0.445 528 M N -1.952 117.924 119.600 0.461 0.000 2.086 528 M HA -0.153 4.327 4.480 -0.000 0.000 0.261 528 M C 2.299 178.791 176.300 0.319 0.000 1.067 528 M CA 1.616 57.151 55.300 0.392 0.000 1.116 528 M CB -0.397 32.235 32.600 0.054 0.000 1.348 528 M HN 0.801 nan 8.290 nan 0.000 0.407 529 W N 1.961 123.427 121.300 0.277 0.000 2.333 529 W HA -0.230 4.430 4.660 -0.000 0.000 0.316 529 W C 1.752 178.353 176.519 0.137 0.000 1.215 529 W CA 1.712 59.215 57.345 0.262 0.000 1.278 529 W CB -0.471 29.148 29.460 0.266 0.000 1.154 529 W HN 0.303 nan 8.180 nan 0.000 0.486 530 N N 0.257 119.096 118.700 0.231 0.000 2.216 530 N HA -0.137 4.603 4.740 -0.000 0.000 0.183 530 N C 1.084 176.554 175.510 -0.066 0.000 1.017 530 N CA 1.315 54.402 53.050 0.062 0.000 0.861 530 N CB -0.695 37.875 38.487 0.140 0.000 0.986 530 N HN 0.292 nan 8.380 nan 0.000 0.428 531 N N -0.670 117.996 118.700 -0.057 0.000 2.250 531 N HA 0.056 4.796 4.740 -0.000 0.000 0.190 531 N C 0.191 175.364 175.510 -0.561 0.000 1.116 531 N CA 0.277 53.132 53.050 -0.324 0.000 0.881 531 N CB 0.349 38.590 38.487 -0.411 0.000 1.006 531 N HN 0.318 nan 8.380 nan 0.000 0.491 532 Y N 0.096 120.342 120.300 -0.089 0.000 2.626 532 Y HA 0.336 4.886 4.550 -0.000 0.000 0.248 532 Y C 0.542 176.337 175.900 -0.175 0.000 1.147 532 Y CA -0.438 57.586 58.100 -0.127 0.000 1.219 532 Y CB 0.446 38.830 38.460 -0.127 0.000 1.279 532 Y HN -0.234 nan 8.280 nan 0.000 0.541 533 S N 2.119 117.739 115.700 -0.133 0.000 2.562 533 S HA 0.223 4.693 4.470 -0.000 0.000 0.281 533 S C -0.088 174.432 174.600 -0.134 0.000 1.333 533 S CA -0.026 58.045 58.200 -0.216 0.000 1.052 533 S CB 0.340 63.251 63.200 -0.483 0.000 0.884 533 S HN 0.516 nan 8.310 nan 0.000 0.506 534 D N -0.532 119.822 120.400 -0.078 0.000 2.744 534 D HA 0.285 4.925 4.640 -0.000 0.000 0.304 534 D C 0.739 177.020 176.300 -0.032 0.000 1.179 534 D CA -0.480 53.500 54.000 -0.033 0.000 1.024 534 D CB 0.082 40.908 40.800 0.044 0.000 1.453 534 D HN 0.336 nan 8.370 nan 0.000 0.529 535 S N -1.037 114.646 115.700 -0.028 0.000 2.515 535 S HA -0.064 4.405 4.470 -0.000 0.000 0.231 535 S C 1.044 175.627 174.600 -0.027 0.000 0.987 535 S CA 0.688 58.867 58.200 -0.035 0.000 0.936 535 S CB -0.364 62.811 63.200 -0.041 0.000 0.766 535 S HN 0.471 nan 8.310 nan 0.000 0.528 536 K N 0.340 120.718 120.400 -0.036 0.000 2.355 536 K HA 0.443 4.763 4.320 -0.000 0.000 0.198 536 K C 1.122 177.814 176.600 0.153 0.000 1.039 536 K CA 0.304 56.565 56.287 -0.043 0.000 1.075 536 K CB 0.892 33.122 32.500 -0.451 0.000 0.870 536 K HN 0.486 nan 8.250 nan 0.000 0.540 537 G N 1.321 110.205 108.800 0.140 0.000 2.152 537 G HA2 -0.014 3.946 3.960 -0.000 0.000 0.058 537 G HA3 -0.014 3.946 3.960 -0.000 0.000 0.058 537 G C -1.369 173.589 174.900 0.096 0.000 0.966 537 G CA -0.384 44.813 45.100 0.162 0.000 1.149 537 G HN 0.140 nan 8.290 nan 0.000 0.402 538 I N -0.830 119.778 120.570 0.064 0.000 2.934 538 I HA 0.919 5.089 4.170 -0.000 0.000 0.306 538 I C -0.203 175.861 176.117 -0.089 0.000 1.110 538 I CA -0.457 60.802 61.300 -0.069 0.000 1.019 538 I CB 2.413 40.224 38.000 -0.315 0.000 1.227 538 I HN 1.327 nan 8.210 nan 0.000 0.434 539 S N 1.805 117.446 115.700 -0.098 0.000 2.595 539 S HA 0.731 5.201 4.470 -0.000 0.000 0.270 539 S C -0.865 173.698 174.600 -0.061 0.000 1.145 539 S CA -0.581 57.499 58.200 -0.200 0.000 0.825 539 S CB 1.886 64.850 63.200 -0.393 0.000 1.107 539 S HN 1.031 nan 8.310 nan 0.000 0.461 540 T N 0.074 114.563 114.554 -0.108 0.000 2.843 540 T HA 0.612 4.962 4.350 -0.000 0.000 0.302 540 T C -1.405 173.251 174.700 -0.073 0.000 1.232 540 T CA -0.458 61.632 62.100 -0.017 0.000 1.009 540 T CB 1.564 70.418 68.868 -0.023 0.000 1.254 540 T HN 0.869 nan 8.240 nan 0.000 0.504 541 V N 3.779 123.665 119.914 -0.046 0.000 2.530 541 V HA 0.443 4.563 4.120 -0.000 0.000 0.282 541 V C 0.303 176.356 176.094 -0.068 0.000 1.048 541 V CA -0.112 62.152 62.300 -0.060 0.000 0.997 541 V CB 0.772 32.567 31.823 -0.047 0.000 0.987 541 V HN 0.872 nan 8.190 nan 0.000 0.477 542 E N 4.098 124.250 120.200 -0.079 0.000 2.288 542 E HA 0.528 4.877 4.350 -0.000 0.000 0.268 542 E C -1.107 175.438 176.600 -0.091 0.000 0.885 542 E CA -1.026 55.327 56.400 -0.078 0.000 0.767 542 E CB 1.909 31.563 29.700 -0.076 0.000 1.220 542 E HN 0.593 nan 8.360 nan 0.000 0.427 543 Q N 1.346 121.098 119.800 -0.081 0.000 2.288 543 Q HA 0.231 4.571 4.340 -0.000 0.000 0.254 543 Q C -0.510 175.408 176.000 -0.136 0.000 0.932 543 Q CA -0.491 55.256 55.803 -0.093 0.000 0.902 543 Q CB 0.998 29.701 28.738 -0.058 0.000 1.203 543 Q HN 0.276 nan 8.270 nan 0.000 0.415 544 R N 2.436 122.805 120.500 -0.218 0.000 2.937 544 R HA 0.154 4.494 4.340 -0.000 0.000 0.264 544 R C 0.847 177.043 176.300 -0.174 0.000 1.334 544 R CA -0.174 55.697 56.100 -0.382 0.000 1.516 544 R CB 0.363 30.030 30.300 -1.054 0.000 1.187 544 R HN 0.883 nan 8.270 nan 0.000 0.609 545 G N 0.886 109.655 108.800 -0.051 0.000 2.470 545 G HA2 -0.214 3.746 3.960 -0.000 0.000 0.220 545 G HA3 -0.214 3.746 3.960 -0.000 0.000 0.220 545 G C 0.624 175.596 174.900 0.119 0.000 1.121 545 G CA 0.426 45.547 45.100 0.035 0.000 0.766 545 G HN 0.343 nan 8.290 nan 0.000 0.553 546 D N -1.009 119.450 120.400 0.098 0.000 2.339 546 D HA 0.071 4.711 4.640 -0.000 0.000 0.217 546 D C 1.241 177.354 176.300 -0.313 0.000 1.050 546 D CA -0.191 53.759 54.000 -0.084 0.000 0.856 546 D CB 0.036 40.859 40.800 0.038 0.000 0.922 546 D HN 0.248 nan 8.370 nan 0.000 0.518 547 Y N 0.889 121.101 120.300 -0.147 0.000 2.497 547 Y HA -0.141 4.409 4.550 -0.000 0.000 0.292 547 Y C 2.116 177.923 175.900 -0.155 0.000 1.137 547 Y CA 0.403 58.485 58.100 -0.029 0.000 1.285 547 Y CB -0.927 37.657 38.460 0.205 0.000 0.991 547 Y HN 0.350 nan 8.280 nan 0.000 0.556 548 H N -1.389 117.642 119.070 -0.065 0.000 2.460 548 H HA -0.109 4.447 4.556 -0.000 0.000 0.297 548 H C 1.926 177.113 175.328 -0.235 0.000 1.103 548 H CA 1.589 57.567 56.048 -0.118 0.000 1.292 548 H CB -0.490 29.207 29.762 -0.107 0.000 1.376 548 H HN 0.121 nan 8.280 nan 0.000 0.531 549 R N -0.505 119.303 120.500 -1.153 0.000 2.237 549 R HA -0.055 4.285 4.340 -0.000 0.000 0.219 549 R C 1.364 177.262 176.300 -0.670 0.000 1.080 549 R CA 1.052 56.466 56.100 -1.143 0.000 0.995 549 R CB -0.337 28.780 30.300 -1.971 0.000 0.875 549 R HN 0.304 nan 8.270 nan 0.000 0.462 550 F N 0.813 120.419 119.950 -0.574 0.000 2.120 550 F HA -0.234 4.293 4.527 -0.000 0.000 0.300 550 F C 2.012 177.922 175.800 0.184 0.000 1.095 550 F CA 1.538 59.522 58.000 -0.027 0.000 1.249 550 F CB -0.033 38.994 39.000 0.045 0.000 0.995 550 F HN -0.027 nan 8.300 nan 0.000 0.480 551 L N -0.968 120.413 121.223 0.264 0.000 2.408 551 L HA 0.029 4.368 4.340 -0.000 0.000 0.215 551 L C 1.311 178.278 176.870 0.161 0.000 1.081 551 L CA 0.843 55.825 54.840 0.237 0.000 0.840 551 L CB -0.371 41.785 42.059 0.163 0.000 1.002 551 L HN 0.144 nan 8.230 nan 0.000 0.468 552 D N -2.028 118.424 120.400 0.087 0.000 2.433 552 D HA -0.040 4.599 4.640 -0.000 0.000 0.211 552 D C 0.857 177.198 176.300 0.067 0.000 1.114 552 D CA -0.181 53.869 54.000 0.084 0.000 0.837 552 D CB 0.100 40.962 40.800 0.103 0.000 0.984 552 D HN -0.022 nan 8.370 nan 0.000 0.505 553 Q N 1.700 121.530 119.800 0.050 0.000 2.337 553 Q HA 0.165 4.505 4.340 -0.000 0.000 0.255 553 Q C -0.487 175.615 176.000 0.171 0.000 0.997 553 Q CA -0.312 55.539 55.803 0.080 0.000 0.925 553 Q CB 0.794 29.564 28.738 0.054 0.000 1.212 553 Q HN 0.294 nan 8.270 nan 0.000 0.436 554 E N 2.654 122.945 120.200 0.151 0.000 2.338 554 E HA 0.273 4.623 4.350 -0.000 0.000 0.272 554 E C -1.091 175.626 176.600 0.194 0.000 1.029 554 E CA -0.511 55.986 56.400 0.163 0.000 0.872 554 E CB 0.776 30.560 29.700 0.141 0.000 1.015 554 E HN 0.470 nan 8.360 nan 0.000 0.417 555 V N 5.571 125.596 119.914 0.185 0.000 2.394 555 V HA 0.184 4.304 4.120 -0.000 0.000 0.282 555 V C -0.121 176.072 176.094 0.165 0.000 1.031 555 V CA -0.655 61.759 62.300 0.191 0.000 0.881 555 V CB 0.743 32.659 31.823 0.156 0.000 0.982 555 V HN 0.602 nan 8.190 nan 0.000 0.451 556 F N 5.916 125.912 119.950 0.077 0.000 2.495 556 F HA 0.525 5.052 4.527 -0.000 0.000 0.365 556 F C -0.098 175.702 175.800 0.000 0.000 1.090 556 F CA 0.104 58.133 58.000 0.049 0.000 1.235 556 F CB 0.788 39.825 39.000 0.060 0.000 1.119 556 F HN 0.260 nan 8.300 nan 0.000 0.562 557 V N 7.529 126.848 119.914 -0.991 0.000 2.577 557 V HA 0.346 4.465 4.120 -0.000 0.000 0.303 557 V C -2.231 173.216 176.094 -1.079 0.000 1.042 557 V CA -2.028 59.810 62.300 -0.771 0.000 0.872 557 V CB 1.674 33.298 31.823 -0.332 0.000 0.998 557 V HN 0.642 nan 8.190 nan 0.000 0.423 558 P HA 0.129 nan 4.420 nan 0.000 0.266 558 P C -0.141 177.090 177.300 -0.115 0.000 1.193 558 P CA 0.112 63.050 63.100 -0.271 0.000 0.770 558 P CB 0.448 32.127 31.700 -0.034 0.000 0.836 559 A N 2.615 125.428 122.820 -0.012 0.000 2.546 559 A HA 0.393 4.713 4.320 -0.000 0.000 0.243 559 A C 1.602 179.218 177.584 0.052 0.000 1.063 559 A CA 0.803 52.850 52.037 0.018 0.000 0.757 559 A CB -1.459 17.569 19.000 0.047 0.000 0.991 559 A HN 0.890 nan 8.150 nan 0.000 0.503 560 G N 1.003 109.827 108.800 0.040 0.000 2.205 560 G HA2 -0.300 3.660 3.960 -0.000 0.000 0.261 560 G HA3 -0.300 3.660 3.960 -0.000 0.000 0.261 560 G C 0.149 175.078 174.900 0.049 0.000 0.980 560 G CA 0.476 45.596 45.100 0.032 0.000 0.632 560 G HN 1.272 nan 8.290 nan 0.000 0.533 561 W N 2.749 123.988 121.300 -0.102 0.000 2.311 561 W HA 0.563 5.223 4.660 -0.000 0.000 0.310 561 W C 0.759 177.201 176.519 -0.128 0.000 1.274 561 W CA 0.519 57.793 57.345 -0.119 0.000 1.215 561 W CB 0.967 30.345 29.460 -0.136 0.000 1.227 561 W HN 0.489 nan 8.180 nan 0.000 0.523 562 T N 3.174 117.506 114.554 -0.371 0.000 2.909 562 T HA 0.892 5.242 4.350 -0.000 0.000 0.299 562 T C -0.351 173.911 174.700 -0.731 0.000 1.073 562 T CA -0.473 61.464 62.100 -0.271 0.000 0.999 562 T CB 1.707 70.460 68.868 -0.191 0.000 1.098 562 T HN 0.779 nan 8.240 nan 0.000 0.477 563 G N 1.021 109.607 108.800 -0.357 0.000 2.619 563 G HA2 0.674 4.634 3.960 -0.000 0.000 0.305 563 G HA3 0.674 4.634 3.960 -0.000 0.000 0.305 563 G C -2.062 172.793 174.900 -0.074 0.000 1.330 563 G CA -1.138 43.741 45.100 -0.368 0.000 0.789 563 G HN 0.805 nan 8.290 nan 0.000 0.487 564 K N 0.164 120.543 120.400 -0.036 0.000 2.422 564 K HA 0.518 4.838 4.320 -0.000 0.000 0.251 564 K C -0.237 176.461 176.600 0.162 0.000 0.933 564 K CA -0.958 55.360 56.287 0.052 0.000 0.798 564 K CB 2.282 34.795 32.500 0.023 0.000 1.238 564 K HN 0.284 nan 8.250 nan 0.000 0.428 565 M N 1.914 121.609 119.600 0.158 0.000 2.198 565 M HA 0.119 4.599 4.480 -0.000 0.000 0.315 565 M C -1.616 174.726 176.300 0.070 0.000 1.134 565 M CA -2.077 53.319 55.300 0.161 0.000 1.171 565 M CB -0.385 32.232 32.600 0.029 0.000 1.413 565 M HN 0.307 nan 8.290 nan 0.000 0.467 566 P HA -0.156 nan 4.420 nan 0.000 0.217 566 P C 0.750 177.996 177.300 -0.090 0.000 1.148 566 P CA 1.352 64.407 63.100 -0.074 0.000 0.828 566 P CB -0.103 31.281 31.700 -0.527 0.000 0.783 567 N N -1.151 117.435 118.700 -0.190 0.000 2.461 567 N HA 0.018 4.758 4.740 -0.000 0.000 0.188 567 N C 1.232 176.675 175.510 -0.112 0.000 1.134 567 N CA 1.052 53.993 53.050 -0.182 0.000 0.878 567 N CB -0.833 37.480 38.487 -0.290 0.000 0.972 567 N HN 0.211 nan 8.380 nan 0.000 0.456 568 G N -0.291 108.473 108.800 -0.060 0.000 2.176 568 G HA2 -0.234 3.726 3.960 -0.000 0.000 0.232 568 G HA3 -0.234 3.726 3.960 -0.000 0.000 0.232 568 G C -0.685 174.194 174.900 -0.036 0.000 0.986 568 G CA 0.022 45.100 45.100 -0.036 0.000 0.643 568 G HN 0.439 nan 8.290 nan 0.000 0.522 569 D N 0.840 121.209 120.400 -0.052 0.000 2.450 569 D HA 0.366 5.006 4.640 -0.000 0.000 0.247 569 D C 0.807 177.111 176.300 0.007 0.000 1.162 569 D CA 0.216 54.195 54.000 -0.035 0.000 0.879 569 D CB 1.577 42.345 40.800 -0.054 0.000 1.163 569 D HN 0.167 nan 8.370 nan 0.000 0.472 570 V N 4.248 124.168 119.914 0.010 0.000 2.530 570 V HA 0.180 4.300 4.120 -0.000 0.000 0.282 570 V C 0.705 176.834 176.094 0.059 0.000 1.048 570 V CA -0.465 61.849 62.300 0.024 0.000 0.997 570 V CB 0.825 32.652 31.823 0.006 0.000 0.987 570 V HN 0.314 nan 8.190 nan 0.000 0.477 571 I N 7.050 127.683 120.570 0.105 0.000 2.312 571 I HA 0.541 4.711 4.170 -0.000 0.000 0.290 571 I C 0.073 176.299 176.117 0.181 0.000 1.008 571 I CA -0.155 61.244 61.300 0.165 0.000 1.226 571 I CB 0.547 38.727 38.000 0.300 0.000 1.371 571 I HN 0.739 nan 8.210 nan 0.000 0.468 572 K N 2.575 123.038 120.400 0.106 0.000 2.607 572 K HA 0.458 4.778 4.320 -0.000 0.000 0.287 572 K C -1.089 175.519 176.600 0.013 0.000 0.996 572 K CA -0.904 55.432 56.287 0.081 0.000 0.876 572 K CB 1.020 33.547 32.500 0.046 0.000 1.496 572 K HN 0.273 nan 8.250 nan 0.000 0.415 573 S N -0.043 115.639 115.700 -0.029 0.000 2.563 573 S HA 0.315 4.784 4.470 -0.000 0.000 0.294 573 S C 1.146 175.738 174.600 -0.014 0.000 1.279 573 S CA 1.158 59.314 58.200 -0.073 0.000 1.069 573 S CB 0.273 63.420 63.200 -0.088 0.000 0.828 573 S HN 1.087 nan 8.310 nan 0.000 0.497 574 G N 0.938 109.740 108.800 0.003 0.000 2.238 574 G HA2 -0.259 3.701 3.960 -0.000 0.000 0.217 574 G HA3 -0.259 3.701 3.960 -0.000 0.000 0.217 574 G C 0.204 175.139 174.900 0.059 0.000 0.996 574 G CA -0.257 44.866 45.100 0.038 0.000 0.632 574 G HN 1.411 nan 8.290 nan 0.000 0.503 575 V N -0.563 119.385 119.914 0.056 0.000 2.843 575 V HA 0.648 4.768 4.120 -0.000 0.000 0.305 575 V C 0.577 176.739 176.094 0.114 0.000 1.065 575 V CA -0.687 61.660 62.300 0.077 0.000 1.116 575 V CB 1.185 33.049 31.823 0.069 0.000 0.968 575 V HN 0.281 nan 8.190 nan 0.000 0.487 576 K N 2.071 122.556 120.400 0.143 0.000 2.177 576 K HA 0.364 4.684 4.320 -0.000 0.000 0.238 576 K C 0.560 177.319 176.600 0.265 0.000 1.015 576 K CA -0.621 55.790 56.287 0.207 0.000 0.922 576 K CB 1.109 33.740 32.500 0.218 0.000 1.127 576 K HN 0.722 nan 8.250 nan 0.000 0.469 577 F N 1.078 121.141 119.950 0.189 0.000 2.087 577 F HA -0.298 4.228 4.527 -0.000 0.000 0.299 577 F C 1.923 177.877 175.800 0.256 0.000 1.100 577 F CA 1.692 59.828 58.000 0.226 0.000 1.226 577 F CB -0.091 39.077 39.000 0.280 0.000 0.983 577 F HN 0.486 nan 8.300 nan 0.000 0.479 578 I N 0.677 121.559 120.570 0.520 0.000 2.546 578 I HA -0.212 3.958 4.170 -0.000 0.000 0.255 578 I C 1.737 177.952 176.117 0.165 0.000 1.163 578 I CA 1.446 62.996 61.300 0.417 0.000 1.457 578 I CB -0.839 37.486 38.000 0.543 0.000 1.092 578 I HN 0.107 nan 8.210 nan 0.000 0.434 579 D N 0.696 121.180 120.400 0.141 0.000 2.219 579 D HA -0.091 4.549 4.640 -0.000 0.000 0.205 579 D C 1.870 178.182 176.300 0.019 0.000 0.970 579 D CA 1.750 55.793 54.000 0.072 0.000 0.851 579 D CB -0.160 40.690 40.800 0.083 0.000 0.943 579 D HN 0.619 nan 8.370 nan 0.000 0.488 580 I N -2.755 117.815 120.570 0.000 0.000 3.904 580 I HA 0.295 4.465 4.170 -0.000 0.000 0.333 580 I C 0.248 176.314 176.117 -0.084 0.000 1.361 580 I CA -0.164 61.121 61.300 -0.025 0.000 1.116 580 I CB 0.307 38.315 38.000 0.013 0.000 1.028 580 I HN -0.322 nan 8.210 nan 0.000 0.398 581 R N 0.828 121.263 120.500 -0.109 0.000 2.647 581 R HA 0.167 4.507 4.340 -0.000 0.000 0.295 581 R C 1.238 177.440 176.300 -0.163 0.000 1.267 581 R CA 0.363 56.355 56.100 -0.180 0.000 1.386 581 R CB 0.759 31.037 30.300 -0.037 0.000 1.309 581 R HN 0.415 nan 8.270 nan 0.000 0.692 582 S N -0.080 115.496 115.700 -0.207 0.000 2.474 582 S HA -0.137 4.333 4.470 -0.000 0.000 0.235 582 S C 1.492 175.935 174.600 -0.262 0.000 0.997 582 S CA 0.726 58.811 58.200 -0.192 0.000 0.949 582 S CB 0.073 63.181 63.200 -0.154 0.000 0.766 582 S HN 0.302 nan 8.310 nan 0.000 0.517 583 K N -0.269 119.903 120.400 -0.381 0.000 2.280 583 K HA -0.031 4.289 4.320 -0.000 0.000 0.202 583 K C 1.428 177.971 176.600 -0.095 0.000 1.047 583 K CA 1.067 57.137 56.287 -0.360 0.000 0.942 583 K CB -0.332 31.720 32.500 -0.746 0.000 0.739 583 K HN 0.360 nan 8.250 nan 0.000 0.457 584 Y N 1.755 122.016 120.300 -0.066 0.000 2.315 584 Y HA -0.176 4.374 4.550 -0.000 0.000 0.288 584 Y C 1.569 177.152 175.900 -0.528 0.000 1.154 584 Y CA 1.123 59.202 58.100 -0.034 0.000 1.229 584 Y CB -0.024 38.477 38.460 0.070 0.000 0.980 584 Y HN -0.033 nan 8.280 nan 0.000 0.540 585 K N -0.340 119.655 120.400 -0.675 0.000 2.362 585 K HA -0.163 4.157 4.320 -0.000 0.000 0.200 585 K C 1.524 177.906 176.600 -0.364 0.000 1.046 585 K CA 1.039 56.703 56.287 -1.038 0.000 0.952 585 K CB -0.117 31.940 32.500 -0.738 0.000 0.753 585 K HN 0.461 nan 8.250 nan 0.000 0.466 586 Q N 0.662 120.371 119.800 -0.151 0.000 2.403 586 Q HA -0.002 4.338 4.340 -0.000 0.000 0.203 586 Q C -0.025 176.013 176.000 0.064 0.000 0.932 586 Q CA -0.009 55.779 55.803 -0.024 0.000 0.945 586 Q CB 0.281 29.003 28.738 -0.028 0.000 1.045 586 Q HN 0.254 nan 8.270 nan 0.000 0.511 587 D N 0.924 121.404 120.400 0.132 0.000 2.414 587 D HA -0.003 4.637 4.640 -0.000 0.000 0.242 587 D C -1.760 174.636 176.300 0.159 0.000 1.129 587 D CA -1.705 52.404 54.000 0.181 0.000 0.885 587 D CB 1.452 42.441 40.800 0.315 0.000 1.198 587 D HN -0.079 nan 8.370 nan 0.000 0.437 588 P HA -0.097 nan 4.420 nan 0.000 0.219 588 P C 0.504 177.854 177.300 0.083 0.000 1.146 588 P CA 1.099 64.242 63.100 0.072 0.000 0.808 588 P CB 0.254 31.973 31.700 0.031 0.000 0.779 589 E N -2.217 118.041 120.200 0.096 0.000 2.478 589 E HA -0.071 4.279 4.350 -0.000 0.000 0.194 589 E C 1.489 178.131 176.600 0.070 0.000 1.045 589 E CA -0.194 56.247 56.400 0.069 0.000 0.868 589 E CB -0.383 29.350 29.700 0.055 0.000 0.885 589 E HN 0.404 nan 8.360 nan 0.000 0.505 590 W N 2.021 123.290 121.300 -0.053 0.000 2.335 590 W HA -0.250 4.410 4.660 -0.000 0.000 0.311 590 W C 1.526 177.995 176.519 -0.084 0.000 1.213 590 W CA 1.359 58.643 57.345 -0.101 0.000 1.274 590 W CB 0.092 29.521 29.460 -0.051 0.000 1.148 590 W HN 0.087 nan 8.180 nan 0.000 0.498 591 Q N -0.244 119.569 119.800 0.021 0.000 2.124 591 Q HA -0.137 4.202 4.340 -0.000 0.000 0.202 591 Q C 2.065 177.976 176.000 -0.147 0.000 0.977 591 Q CA 2.242 58.002 55.803 -0.072 0.000 0.850 591 Q CB -1.102 27.662 28.738 0.042 0.000 0.901 591 Q HN 0.264 nan 8.270 nan 0.000 0.429 592 T N 1.706 116.197 114.554 -0.105 0.000 2.708 592 T HA -0.142 4.208 4.350 -0.000 0.000 0.266 592 T C 1.777 176.381 174.700 -0.160 0.000 1.037 592 T CA 1.415 63.455 62.100 -0.101 0.000 1.146 592 T CB -0.205 68.630 68.868 -0.055 0.000 0.865 592 T HN 0.274 nan 8.240 nan 0.000 0.435 593 M N 0.901 120.359 119.600 -0.238 0.000 2.086 593 M HA -0.101 4.378 4.480 -0.000 0.000 0.261 593 M C 2.201 178.281 176.300 -0.367 0.000 1.067 593 M CA 1.557 56.688 55.300 -0.283 0.000 1.116 593 M CB -0.320 32.058 32.600 -0.370 0.000 1.348 593 M HN 0.091 nan 8.290 nan 0.000 0.407 594 V N 1.084 120.663 119.914 -0.558 0.000 2.343 594 V HA -0.257 3.863 4.120 -0.000 0.000 0.247 594 V C 2.740 178.691 176.094 -0.237 0.000 1.051 594 V CA 1.883 63.901 62.300 -0.470 0.000 1.036 594 V CB -1.490 29.985 31.823 -0.579 0.000 0.654 594 V HN 0.657 nan 8.190 nan 0.000 0.451 595 A N 0.075 122.782 122.820 -0.189 0.000 1.908 595 A HA -0.181 4.139 4.320 -0.000 0.000 0.218 595 A C 2.460 179.987 177.584 -0.096 0.000 1.181 595 A CA 2.290 54.260 52.037 -0.112 0.000 0.627 595 A CB -0.874 18.074 19.000 -0.087 0.000 0.818 595 A HN 0.585 nan 8.150 nan 0.000 0.445 596 A N -0.189 122.568 122.820 -0.105 0.000 1.865 596 A HA -0.116 4.203 4.320 -0.000 0.000 0.217 596 A C 2.204 179.745 177.584 -0.071 0.000 1.191 596 A CA 1.672 53.661 52.037 -0.079 0.000 0.623 596 A CB -0.721 18.235 19.000 -0.073 0.000 0.826 596 A HN 0.493 nan 8.150 nan 0.000 0.444 597 L N -0.896 120.274 121.223 -0.089 0.000 2.046 597 L HA -0.232 4.108 4.340 -0.000 0.000 0.208 597 L C 2.909 179.746 176.870 -0.054 0.000 1.077 597 L CA 1.269 56.071 54.840 -0.065 0.000 0.747 597 L CB -0.637 41.376 42.059 -0.077 0.000 0.896 597 L HN 0.395 nan 8.230 nan 0.000 0.432 598 Q N 0.019 119.781 119.800 -0.064 0.000 2.135 598 Q HA -0.172 4.168 4.340 -0.000 0.000 0.204 598 Q C 2.176 178.153 176.000 -0.037 0.000 0.981 598 Q CA 1.759 57.535 55.803 -0.045 0.000 0.856 598 Q CB -0.357 28.353 28.738 -0.047 0.000 0.902 598 Q HN 0.542 nan 8.270 nan 0.000 0.425 599 A N -0.281 122.513 122.820 -0.042 0.000 2.259 599 A HA 0.310 4.630 4.320 -0.000 0.000 0.208 599 A C 1.350 178.913 177.584 -0.035 0.000 1.201 599 A CA 0.788 52.803 52.037 -0.036 0.000 0.824 599 A CB -0.430 18.548 19.000 -0.037 0.000 0.838 599 A HN 0.408 nan 8.150 nan 0.000 0.485 600 G N -0.696 108.081 108.800 -0.037 0.000 2.225 600 G HA2 -0.282 3.678 3.960 -0.000 0.000 0.267 600 G HA3 -0.282 3.678 3.960 -0.000 0.000 0.267 600 G C 0.031 174.907 174.900 -0.040 0.000 1.024 600 G CA 0.644 45.721 45.100 -0.040 0.000 0.784 600 G HN 0.673 nan 8.290 nan 0.000 0.507 601 Q N -1.234 118.542 119.800 -0.040 0.000 2.205 601 Q HA 0.597 4.937 4.340 -0.000 0.000 0.249 601 Q C 0.318 176.297 176.000 -0.035 0.000 0.948 601 Q CA -0.906 54.874 55.803 -0.038 0.000 0.895 601 Q CB 2.168 30.882 28.738 -0.040 0.000 1.249 601 Q HN 0.142 nan 8.270 nan 0.000 0.458 602 V N 3.543 123.437 119.914 -0.034 0.000 2.488 602 V HA 0.192 4.312 4.120 -0.000 0.000 0.277 602 V C -2.074 173.996 176.094 -0.038 0.000 1.046 602 V CA -1.497 60.787 62.300 -0.027 0.000 0.986 602 V CB 0.624 32.428 31.823 -0.031 0.000 0.989 602 V HN 0.676 nan 8.190 nan 0.000 0.475 603 P HA 0.261 nan 4.420 nan 0.000 0.271 603 P C -0.259 176.988 177.300 -0.088 0.000 1.218 603 P CA -0.048 63.025 63.100 -0.046 0.000 0.780 603 P CB 0.409 32.114 31.700 0.008 0.000 0.901 604 T N -0.627 113.881 114.554 -0.076 0.000 2.912 604 T HA 0.653 5.003 4.350 -0.000 0.000 0.288 604 T C -0.586 174.069 174.700 -0.075 0.000 1.030 604 T CA -0.803 61.245 62.100 -0.087 0.000 1.020 604 T CB 1.541 70.370 68.868 -0.065 0.000 1.056 604 T HN 0.383 nan 8.240 nan 0.000 0.480 605 Q N 0.132 119.882 119.800 -0.083 0.000 2.501 605 Q HA 0.503 4.843 4.340 -0.000 0.000 0.288 605 Q C -1.205 174.755 176.000 -0.066 0.000 1.051 605 Q CA -1.038 54.733 55.803 -0.053 0.000 0.788 605 Q CB 3.149 31.867 28.738 -0.033 0.000 1.469 605 Q HN 0.712 nan 8.270 nan 0.000 0.416 606 R N 1.946 122.411 120.500 -0.058 0.000 2.388 606 R HA 0.511 4.851 4.340 -0.000 0.000 0.314 606 R C -1.652 174.555 176.300 -0.156 0.000 0.959 606 R CA -0.207 55.829 56.100 -0.107 0.000 0.851 606 R CB 0.448 30.706 30.300 -0.070 0.000 1.168 606 R HN 0.545 nan 8.270 nan 0.000 0.472 607 L N 3.969 125.046 121.223 -0.242 0.000 2.346 607 L HA 0.443 4.783 4.340 -0.000 0.000 0.274 607 L C -0.731 175.908 176.870 -0.384 0.000 1.007 607 L CA -1.079 53.645 54.840 -0.193 0.000 0.818 607 L CB 2.090 44.099 42.059 -0.084 0.000 1.284 607 L HN 0.708 nan 8.230 nan 0.000 0.424 608 H N 2.008 121.054 119.070 -0.040 0.000 2.539 608 H HA 0.352 4.908 4.556 -0.000 0.000 0.247 608 H C -0.729 174.610 175.328 0.019 0.000 1.363 608 H CA -0.576 55.471 56.048 -0.002 0.000 1.371 608 H CB 0.319 30.090 29.762 0.015 0.000 1.438 608 H HN 0.288 nan 8.280 nan 0.000 0.523 609 R N 1.464 121.918 120.500 -0.076 0.000 2.389 609 R HA 0.043 4.383 4.340 -0.000 0.000 0.295 609 R C 0.580 176.775 176.300 -0.174 0.000 1.075 609 R CA -0.313 55.656 56.100 -0.219 0.000 1.005 609 R CB 0.629 30.624 30.300 -0.507 0.000 0.987 609 R HN 0.512 nan 8.270 nan 0.000 0.452 610 F N 4.488 124.345 119.950 -0.154 0.000 2.095 610 F HA -0.274 4.253 4.527 -0.000 0.000 0.298 610 F C 1.914 177.609 175.800 -0.175 0.000 1.104 610 F CA 1.619 59.537 58.000 -0.138 0.000 1.232 610 F CB -0.034 38.904 39.000 -0.104 0.000 0.987 610 F HN 0.711 nan 8.300 nan 0.000 0.475 611 W N 0.779 122.002 121.300 -0.129 0.000 2.342 611 W HA -0.134 4.526 4.660 -0.000 0.000 0.297 611 W C 1.989 178.248 176.519 -0.434 0.000 1.213 611 W CA 1.236 58.267 57.345 -0.523 0.000 1.251 611 W CB -1.592 27.546 29.460 -0.536 0.000 1.136 611 W HN 0.167 nan 8.180 nan 0.000 0.526 612 A N 1.496 123.698 122.820 -1.031 0.000 1.898 612 A HA -0.208 4.112 4.320 -0.000 0.000 0.216 612 A C 2.209 179.597 177.584 -0.326 0.000 1.181 612 A CA 1.738 53.267 52.037 -0.848 0.000 0.620 612 A CB -0.847 17.559 19.000 -0.990 0.000 0.819 612 A HN 0.310 nan 8.150 nan 0.000 0.442 613 Q N 0.220 119.822 119.800 -0.330 0.000 2.050 613 Q HA -0.107 4.233 4.340 -0.000 0.000 0.202 613 Q C 2.421 178.323 176.000 -0.164 0.000 0.980 613 Q CA 1.799 57.483 55.803 -0.198 0.000 0.840 613 Q CB -0.832 27.712 28.738 -0.323 0.000 0.898 613 Q HN 0.613 nan 8.270 nan 0.000 0.424 614 S N 1.330 116.827 115.700 -0.339 0.000 2.368 614 S HA -0.181 4.289 4.470 -0.000 0.000 0.225 614 S C 1.922 176.576 174.600 0.091 0.000 1.030 614 S CA 1.410 59.526 58.200 -0.140 0.000 0.999 614 S CB -0.176 62.953 63.200 -0.117 0.000 0.844 614 S HN 0.367 nan 8.310 nan 0.000 0.459 615 E N 0.781 121.070 120.200 0.149 0.000 2.070 615 E HA -0.178 4.172 4.350 -0.000 0.000 0.197 615 E C 1.674 178.411 176.600 0.229 0.000 1.004 615 E CA 1.251 57.825 56.400 0.289 0.000 0.805 615 E CB -0.349 29.609 29.700 0.430 0.000 0.744 615 E HN 0.474 nan 8.360 nan 0.000 0.451 616 F N 0.449 120.433 119.950 0.056 0.000 2.113 616 F HA -0.050 4.477 4.527 -0.000 0.000 0.297 616 F C 2.009 177.872 175.800 0.104 0.000 1.103 616 F CA 1.538 59.586 58.000 0.080 0.000 1.248 616 F CB -0.877 38.160 39.000 0.061 0.000 0.999 616 F HN 0.101 nan 8.300 nan 0.000 0.475 617 A N -0.036 122.779 122.820 -0.009 0.000 1.883 617 A HA -0.162 4.158 4.320 -0.000 0.000 0.217 617 A C 2.351 180.034 177.584 0.165 0.000 1.186 617 A CA 2.243 54.263 52.037 -0.028 0.000 0.624 617 A CB -1.443 17.543 19.000 -0.024 0.000 0.822 617 A HN 0.263 nan 8.150 nan 0.000 0.444 618 V N -0.187 119.772 119.914 0.075 0.000 2.407 618 V HA -0.237 3.883 4.120 -0.000 0.000 0.248 618 V C 3.041 179.056 176.094 -0.132 0.000 1.055 618 V CA 1.879 64.112 62.300 -0.113 0.000 1.049 618 V CB -1.202 30.270 31.823 -0.585 0.000 0.662 618 V HN 0.635 nan 8.190 nan 0.000 0.455 619 A N 0.237 123.009 122.820 -0.080 0.000 1.902 619 A HA -0.236 4.084 4.320 -0.000 0.000 0.217 619 A C 2.117 179.663 177.584 -0.063 0.000 1.181 619 A CA 1.970 53.987 52.037 -0.033 0.000 0.623 619 A CB -0.644 18.392 19.000 0.061 0.000 0.818 619 A HN 0.608 nan 8.150 nan 0.000 0.443 620 N N 0.032 118.652 118.700 -0.133 0.000 2.069 620 N HA -0.149 4.591 4.740 -0.000 0.000 0.191 620 N C 1.932 177.458 175.510 0.027 0.000 1.031 620 N CA 1.605 54.609 53.050 -0.077 0.000 0.852 620 N CB -0.687 37.698 38.487 -0.170 0.000 1.018 620 N HN 0.489 nan 8.380 nan 0.000 0.423 621 G N 1.185 110.015 108.800 0.050 0.000 2.440 621 G HA2 -0.180 3.780 3.960 -0.000 0.000 0.218 621 G HA3 -0.180 3.780 3.960 -0.000 0.000 0.218 621 G C 1.802 176.665 174.900 -0.062 0.000 1.154 621 G CA 0.705 45.833 45.100 0.047 0.000 0.767 621 G HN 0.175 nan 8.290 nan 0.000 0.552 622 V N -0.324 119.502 119.914 -0.147 0.000 2.295 622 V HA -0.204 3.916 4.120 -0.000 0.000 0.246 622 V C 2.266 178.222 176.094 -0.231 0.000 1.049 622 V CA 1.862 64.003 62.300 -0.264 0.000 1.024 622 V CB -0.655 31.001 31.823 -0.278 0.000 0.648 622 V HN 0.495 nan 8.190 nan 0.000 0.447 623 Y N 1.048 121.218 120.300 -0.217 0.000 2.181 623 Y HA -0.224 4.326 4.550 -0.000 0.000 0.288 623 Y C 2.390 178.213 175.900 -0.128 0.000 1.146 623 Y CA 1.608 59.593 58.100 -0.192 0.000 1.164 623 Y CB -0.381 37.848 38.460 -0.384 0.000 0.982 623 Y HN 0.177 nan 8.280 nan 0.000 0.515 624 A N 0.143 123.003 122.820 0.068 0.000 1.933 624 A HA -0.183 4.137 4.320 -0.000 0.000 0.218 624 A C 2.216 179.783 177.584 -0.028 0.000 1.175 624 A CA 2.020 54.102 52.037 0.075 0.000 0.628 624 A CB -1.014 18.024 19.000 0.064 0.000 0.814 624 A HN 0.583 nan 8.150 nan 0.000 0.444 625 I N -0.658 119.851 120.570 -0.101 0.000 2.406 625 I HA -0.154 4.016 4.170 -0.000 0.000 0.249 625 I C 2.055 178.013 176.117 -0.265 0.000 1.122 625 I CA 0.875 62.068 61.300 -0.178 0.000 1.431 625 I CB -0.143 37.691 38.000 -0.276 0.000 1.087 625 I HN 0.254 nan 8.210 nan 0.000 0.424 626 L N -0.910 120.074 121.223 -0.399 0.000 2.375 626 L HA 0.038 4.378 4.340 -0.000 0.000 0.215 626 L C 0.089 176.397 176.870 -0.936 0.000 1.108 626 L CA 0.601 55.064 54.840 -0.628 0.000 0.830 626 L CB 0.068 41.681 42.059 -0.744 0.000 0.959 626 L HN 0.109 nan 8.230 nan 0.000 0.457 627 F N -0.345 119.317 119.950 -0.480 0.000 2.622 627 F HA 0.327 4.854 4.527 -0.000 0.000 0.338 627 F C -1.831 173.819 175.800 -0.250 0.000 1.334 627 F CA -1.677 56.045 58.000 -0.463 0.000 1.179 627 F CB 0.505 38.968 39.000 -0.895 0.000 1.471 627 F HN -0.184 nan 8.300 nan 0.000 0.576 628 P HA -0.052 nan 4.420 nan 0.000 0.226 628 P C -0.195 177.125 177.300 0.034 0.000 1.153 628 P CA 1.261 64.352 63.100 -0.015 0.000 0.777 628 P CB 0.338 32.012 31.700 -0.043 0.000 0.794 629 D N 0.000 120.432 120.400 0.054 0.000 6.856 629 D HA 0.000 4.640 4.640 -0.000 0.000 0.175 629 D CA 0.000 54.042 54.000 0.070 0.000 0.868 629 D CB 0.000 40.830 40.800 0.050 0.000 0.688 629 D HN 0.000 nan 8.370 nan 0.000 0.683