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 1g9j_1_A DATA FIRST_RESID 1 DATA SEQUENCE ASSPANKVYQ DRFESMYSKI KDPANGYFSE QGIPYHSIET LMVQAPDYGH DATA SEQUENCE VTTSEAMSYY MWLEAMHGRF SGDFTGFDKS WSVTEQYLIP TEKDQPNTSM DATA SEQUENCE SRYDANKPAT YAPEFQDPSK YPSPLDTSQP VGRDPINSQL TSAYGTSMLY DATA SEQUENCE GMHWILDVDN WYGFGARADG TSKPSYINTF QRGEQESTWE TIPQPCWDEH DATA SEQUENCE KFGGQYGFLD LFTKDTGTPA KQFKYTNAPD ADARAVQATY WADQWAKEQG DATA SEQUENCE KSVSTSVGKA TKMGDYLRYS FFDKYFRKIG QPSQAGTGYD AAHYLLSWYY DATA SEQUENCE AWGGGIDSTW SWIIGSSHNH FGYQNPFAAW VLSTDANFKP KSSNGASDWA DATA SEQUENCE KSLDRQLEFY QWLQSAEGAI AGGATNSWNG RYEAVPSGTS TFYGMGYVEN DATA SEQUENCE PVYADPGSNT WFGMQVWSMQ RVAELYYKTG DARAKKLLDK WAKWINGEIK DATA SEQUENCE FNADGTFQIP STIDWEGQPD TWNPTQGYTG NANLHVKVVN YGTDLGCASS DATA SEQUENCE LANTLTYYAA KSGDETSRQN AQKLLDAMWN NYSDSKGIST VEQRGDYHRF DATA SEQUENCE LDQEVFVPAG WTGKMPNGDV IKSGVKFIDI RSKYKQDPEW QTMVAALQAG DATA SEQUENCE QVPTQRLHRF WAQSEFAVAN GVYAILFPD VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.605 177.584 0.036 0.000 1.274 1 A CA 0.000 52.055 52.037 0.031 0.000 0.836 1 A CB 0.000 19.014 19.000 0.023 0.000 0.831 2 S N 1.192 116.911 115.700 0.032 0.000 2.601 2 S HA 0.560 5.029 4.470 -0.000 0.000 0.271 2 S C 0.893 175.500 174.600 0.011 0.000 1.305 2 S CA 0.176 58.392 58.200 0.027 0.000 1.022 2 S CB 0.903 64.093 63.200 -0.017 0.000 0.940 2 S HN 1.578 nan 8.310 nan 0.000 0.525 3 S N 2.307 118.016 115.700 0.015 0.000 2.568 3 S HA 0.226 4.696 4.470 -0.000 0.000 0.282 3 S C -2.641 171.955 174.600 -0.007 0.000 1.338 3 S CA -1.090 57.113 58.200 0.006 0.000 1.045 3 S CB -0.733 62.473 63.200 0.011 0.000 0.873 3 S HN 0.394 nan 8.310 nan 0.000 0.516 4 P HA 0.366 nan 4.420 nan 0.000 0.266 4 P C -0.749 176.549 177.300 -0.003 0.000 1.195 4 P CA 0.013 63.113 63.100 -0.001 0.000 0.768 4 P CB 0.331 32.029 31.700 -0.003 0.000 0.838 5 A N 2.525 125.354 122.820 0.015 0.000 2.354 5 A HA 0.417 4.736 4.320 -0.000 0.000 0.321 5 A C -0.062 177.522 177.584 0.000 0.000 1.125 5 A CA -0.720 51.331 52.037 0.023 0.000 0.799 5 A CB 0.714 19.794 19.000 0.134 0.000 1.293 5 A HN 0.541 nan 8.150 nan 0.000 0.452 6 N N 0.499 119.211 118.700 0.019 0.000 2.434 6 N HA -0.053 4.687 4.740 -0.000 0.000 0.268 6 N C 0.861 176.367 175.510 -0.007 0.000 1.256 6 N CA 0.198 53.283 53.050 0.059 0.000 0.914 6 N CB 1.076 39.685 38.487 0.203 0.000 1.088 6 N HN 0.689 nan 8.380 nan 0.000 0.478 7 K N 3.902 124.275 120.400 -0.046 0.000 2.074 7 K HA -0.118 4.202 4.320 -0.000 0.000 0.209 7 K C 1.506 177.996 176.600 -0.183 0.000 1.048 7 K CA 1.521 57.741 56.287 -0.111 0.000 0.926 7 K CB -0.474 31.975 32.500 -0.085 0.000 0.713 7 K HN 0.415 nan 8.250 nan 0.000 0.444 8 V N 0.137 119.926 119.914 -0.209 0.000 2.255 8 V HA -0.256 3.864 4.120 -0.000 0.000 0.247 8 V C 2.016 177.747 176.094 -0.605 0.000 1.051 8 V CA 2.070 64.114 62.300 -0.428 0.000 1.018 8 V CB -0.706 30.783 31.823 -0.557 0.000 0.641 8 V HN 0.284 nan 8.190 nan 0.000 0.445 9 Y N -0.112 120.053 120.300 -0.226 0.000 2.457 9 Y HA -0.114 4.436 4.550 -0.000 0.000 0.292 9 Y C 2.611 178.325 175.900 -0.309 0.000 1.125 9 Y CA 1.360 59.306 58.100 -0.256 0.000 1.254 9 Y CB -0.325 38.078 38.460 -0.095 0.000 1.012 9 Y HN 0.281 nan 8.280 nan 0.000 0.555 10 Q N 0.448 120.077 119.800 -0.285 0.000 2.083 10 Q HA -0.175 4.164 4.340 -0.000 0.000 0.198 10 Q C 1.259 177.027 176.000 -0.386 0.000 0.969 10 Q CA 1.647 57.095 55.803 -0.591 0.000 0.838 10 Q CB 0.046 28.371 28.738 -0.689 0.000 0.900 10 Q HN 0.381 nan 8.270 nan 0.000 0.436 11 D N 0.261 120.476 120.400 -0.309 0.000 2.144 11 D HA -0.148 4.492 4.640 -0.000 0.000 0.199 11 D C 1.920 178.077 176.300 -0.238 0.000 0.984 11 D CA 0.992 54.854 54.000 -0.230 0.000 0.834 11 D CB -0.088 40.579 40.800 -0.223 0.000 0.955 11 D HN 0.288 nan 8.370 nan 0.000 0.465 12 R N -0.300 119.951 120.500 -0.414 0.000 2.092 12 R HA -0.092 4.248 4.340 -0.000 0.000 0.231 12 R C 2.288 178.496 176.300 -0.153 0.000 1.119 12 R CA 0.626 56.406 56.100 -0.532 0.000 0.970 12 R CB -0.418 29.351 30.300 -0.886 0.000 0.864 12 R HN 0.201 nan 8.270 nan 0.000 0.440 13 F N 2.344 122.156 119.950 -0.231 0.000 2.113 13 F HA -0.134 4.393 4.527 -0.000 0.000 0.297 13 F C 1.877 177.686 175.800 0.016 0.000 1.103 13 F CA 1.498 59.432 58.000 -0.110 0.000 1.248 13 F CB -0.045 38.871 39.000 -0.139 0.000 0.999 13 F HN -0.066 nan 8.300 nan 0.000 0.475 14 E N -0.526 119.640 120.200 -0.057 0.000 2.110 14 E HA -0.225 4.125 4.350 -0.000 0.000 0.193 14 E C 2.366 178.963 176.600 -0.005 0.000 0.988 14 E CA 1.319 57.705 56.400 -0.023 0.000 0.804 14 E CB -0.424 29.307 29.700 0.051 0.000 0.745 14 E HN 0.406 nan 8.360 nan 0.000 0.458 15 S N 0.208 115.927 115.700 0.032 0.000 2.356 15 S HA -0.139 4.331 4.470 -0.000 0.000 0.223 15 S C 1.985 176.645 174.600 0.100 0.000 1.032 15 S CA 0.908 59.185 58.200 0.129 0.000 1.005 15 S CB 0.022 63.416 63.200 0.323 0.000 0.867 15 S HN 0.108 nan 8.310 nan 0.000 0.449 16 M N 0.037 119.679 119.600 0.069 0.000 2.117 16 M HA -0.040 4.440 4.480 -0.000 0.000 0.262 16 M C 2.010 178.251 176.300 -0.100 0.000 1.065 16 M CA 1.428 56.745 55.300 0.028 0.000 1.114 16 M CB -1.511 31.110 32.600 0.035 0.000 1.361 16 M HN 0.561 nan 8.290 nan 0.000 0.408 17 Y N 1.018 121.085 120.300 -0.388 0.000 2.165 17 Y HA -0.238 4.312 4.550 -0.000 0.000 0.286 17 Y C 2.533 178.347 175.900 -0.144 0.000 1.155 17 Y CA 2.120 60.011 58.100 -0.348 0.000 1.164 17 Y CB -0.323 37.837 38.460 -0.500 0.000 0.978 17 Y HN 0.200 nan 8.280 nan 0.000 0.513 18 S N 0.062 115.743 115.700 -0.032 0.000 2.368 18 S HA -0.177 4.293 4.470 -0.000 0.000 0.225 18 S C 1.855 176.423 174.600 -0.055 0.000 1.030 18 S CA 1.555 59.730 58.200 -0.041 0.000 0.999 18 S CB -0.223 63.005 63.200 0.048 0.000 0.844 18 S HN 0.452 nan 8.310 nan 0.000 0.459 19 K N 0.775 121.167 120.400 -0.014 0.000 2.057 19 K HA 0.052 4.372 4.320 -0.000 0.000 0.206 19 K C 1.943 178.594 176.600 0.085 0.000 1.050 19 K CA 1.077 57.391 56.287 0.045 0.000 0.935 19 K CB -0.289 32.254 32.500 0.072 0.000 0.715 19 K HN 0.334 nan 8.250 nan 0.000 0.439 20 I N 1.153 121.681 120.570 -0.069 0.000 2.315 20 I HA -0.229 3.941 4.170 -0.000 0.000 0.248 20 I C 1.782 177.957 176.117 0.096 0.000 1.117 20 I CA 1.053 62.250 61.300 -0.173 0.000 1.404 20 I CB -0.010 37.775 38.000 -0.357 0.000 1.071 20 I HN 0.021 nan 8.210 nan 0.000 0.419 21 K N 0.126 120.452 120.400 -0.123 0.000 2.426 21 K HA 0.034 4.354 4.320 -0.000 0.000 0.193 21 K C 0.263 176.824 176.600 -0.065 0.000 1.028 21 K CA 0.167 56.350 56.287 -0.172 0.000 1.047 21 K CB -0.551 31.656 32.500 -0.488 0.000 0.821 21 K HN 0.156 nan 8.250 nan 0.000 0.513 22 D N 2.397 122.803 120.400 0.010 0.000 2.412 22 D HA -0.005 4.635 4.640 -0.000 0.000 0.257 22 D C -1.731 174.602 176.300 0.054 0.000 1.217 22 D CA -1.739 52.276 54.000 0.025 0.000 0.897 22 D CB 1.317 42.141 40.800 0.040 0.000 1.132 22 D HN -0.107 nan 8.370 nan 0.000 0.493 23 P HA -0.136 nan 4.420 nan 0.000 0.216 23 P C 0.841 178.156 177.300 0.025 0.000 1.150 23 P CA 1.498 64.611 63.100 0.022 0.000 0.843 23 P CB 0.169 31.867 31.700 -0.002 0.000 0.787 24 A N -0.980 121.847 122.820 0.013 0.000 2.168 24 A HA -0.128 4.192 4.320 -0.000 0.000 0.215 24 A C 1.921 179.491 177.584 -0.023 0.000 1.152 24 A CA 1.285 53.320 52.037 -0.003 0.000 0.716 24 A CB -0.967 18.029 19.000 -0.008 0.000 0.794 24 A HN 0.129 nan 8.150 nan 0.000 0.465 25 N N -0.576 118.117 118.700 -0.012 0.000 2.415 25 N HA 0.091 4.831 4.740 -0.000 0.000 0.176 25 N C 1.194 176.597 175.510 -0.177 0.000 1.042 25 N CA 1.066 54.061 53.050 -0.092 0.000 0.902 25 N CB 0.038 38.516 38.487 -0.013 0.000 0.986 25 N HN 0.577 nan 8.380 nan 0.000 0.447 26 G N 0.375 109.152 108.800 -0.039 0.000 2.198 26 G HA2 -0.315 3.645 3.960 -0.000 0.000 0.257 26 G HA3 -0.315 3.645 3.960 -0.000 0.000 0.257 26 G C 0.401 175.300 174.900 -0.002 0.000 1.042 26 G CA 0.277 45.373 45.100 -0.006 0.000 0.791 26 G HN 0.361 nan 8.290 nan 0.000 0.502 27 Y N -1.178 119.163 120.300 0.069 0.000 2.457 27 Y HA 0.395 4.944 4.550 -0.000 0.000 0.292 27 Y C 1.396 176.996 175.900 -0.500 0.000 1.125 27 Y CA 0.778 58.819 58.100 -0.099 0.000 1.254 27 Y CB 0.139 38.558 38.460 -0.068 0.000 1.012 27 Y HN 0.326 nan 8.280 nan 0.000 0.555 28 F N -1.186 118.654 119.950 -0.184 0.000 2.538 28 F HA 0.405 4.932 4.527 -0.000 0.000 0.325 28 F C 0.606 176.032 175.800 -0.623 0.000 1.066 28 F CA -1.685 55.996 58.000 -0.531 0.000 0.946 28 F CB 0.974 39.747 39.000 -0.378 0.000 1.199 28 F HN -0.352 nan 8.300 nan 0.000 0.473 29 S N 0.006 115.276 115.700 -0.716 0.000 2.661 29 S HA 0.161 4.630 4.470 -0.000 0.000 0.265 29 S C 1.047 175.550 174.600 -0.162 0.000 1.225 29 S CA -0.101 57.834 58.200 -0.442 0.000 0.986 29 S CB 0.710 63.626 63.200 -0.472 0.000 1.008 29 S HN 0.818 nan 8.310 nan 0.000 0.565 30 E N -0.041 120.114 120.200 -0.076 0.000 2.204 30 E HA -0.235 4.115 4.350 -0.000 0.000 0.195 30 E C 1.501 178.062 176.600 -0.065 0.000 0.990 30 E CA 1.122 57.494 56.400 -0.047 0.000 0.821 30 E CB -0.464 29.227 29.700 -0.016 0.000 0.750 30 E HN 0.785 nan 8.360 nan 0.000 0.477 31 Q N 0.094 119.823 119.800 -0.118 0.000 2.403 31 Q HA 0.130 4.470 4.340 -0.000 0.000 0.203 31 Q C 0.737 176.691 176.000 -0.078 0.000 0.932 31 Q CA 0.343 56.077 55.803 -0.114 0.000 0.945 31 Q CB 0.702 29.269 28.738 -0.285 0.000 1.045 31 Q HN 0.570 nan 8.270 nan 0.000 0.511 32 G N 1.223 109.967 108.800 -0.093 0.000 2.141 32 G HA2 -0.258 3.702 3.960 -0.000 0.000 0.242 32 G HA3 -0.258 3.702 3.960 -0.000 0.000 0.242 32 G C 0.061 174.966 174.900 0.007 0.000 0.982 32 G CA -0.265 44.808 45.100 -0.046 0.000 0.662 32 G HN 0.317 nan 8.290 nan 0.000 0.527 33 I N 2.848 123.316 120.570 -0.169 0.000 2.342 33 I HA 0.317 4.486 4.170 -0.000 0.000 0.291 33 I C -1.646 174.134 176.117 -0.562 0.000 1.010 33 I CA -2.430 58.700 61.300 -0.282 0.000 1.308 33 I CB 1.555 39.331 38.000 -0.374 0.000 1.400 33 I HN -0.082 nan 8.210 nan 0.000 0.488 34 P HA 0.098 nan 4.420 nan 0.000 0.276 34 P C -1.230 175.526 177.300 -0.906 0.000 1.230 34 P CA -0.037 62.214 63.100 -1.416 0.000 0.776 34 P CB 0.522 30.900 31.700 -2.204 0.000 0.888 35 Y N 0.779 120.698 120.300 -0.635 0.000 2.298 35 Y HA 0.077 4.627 4.550 -0.000 0.000 0.329 35 Y C 2.424 178.202 175.900 -0.203 0.000 1.293 35 Y CA 0.177 58.044 58.100 -0.389 0.000 1.388 35 Y CB -0.182 37.981 38.460 -0.495 0.000 1.309 35 Y HN 0.521 nan 8.280 nan 0.000 0.544 36 H N 0.046 119.160 119.070 0.073 0.000 2.387 36 H HA 0.006 4.562 4.556 -0.000 0.000 0.299 36 H C -0.137 175.311 175.328 0.200 0.000 1.090 36 H CA 1.210 57.340 56.048 0.137 0.000 1.332 36 H CB 0.254 30.085 29.762 0.115 0.000 1.386 36 H HN 0.470 nan 8.280 nan 0.000 0.516 37 S N -2.104 113.695 115.700 0.166 0.000 2.565 37 S HA 0.244 4.713 4.470 -0.000 0.000 0.269 37 S C 0.772 175.436 174.600 0.108 0.000 1.153 37 S CA -0.487 57.791 58.200 0.130 0.000 0.835 37 S CB 0.580 63.863 63.200 0.139 0.000 1.122 37 S HN 0.172 nan 8.310 nan 0.000 0.462 38 I N 0.658 121.249 120.570 0.035 0.000 2.163 38 I HA -0.122 4.048 4.170 -0.000 0.000 0.243 38 I C 0.630 176.754 176.117 0.013 0.000 1.085 38 I CA 1.279 62.536 61.300 -0.072 0.000 1.347 38 I CB -0.355 37.468 38.000 -0.295 0.000 1.044 38 I HN 0.662 nan 8.210 nan 0.000 0.408 39 E N 0.855 121.053 120.200 -0.003 0.000 2.384 39 E HA -0.019 4.330 4.350 -0.000 0.000 0.266 39 E C 1.210 177.695 176.600 -0.192 0.000 1.012 39 E CA 0.422 56.788 56.400 -0.056 0.000 0.901 39 E CB 0.523 30.241 29.700 0.030 0.000 0.967 39 E HN 0.276 nan 8.360 nan 0.000 0.435 40 T N 0.492 114.826 114.554 -0.366 0.000 3.009 40 T HA -0.005 4.345 4.350 -0.000 0.000 0.258 40 T C 1.031 175.559 174.700 -0.286 0.000 1.063 40 T CA -0.112 61.583 62.100 -0.676 0.000 1.139 40 T CB 0.090 68.477 68.868 -0.802 0.000 0.890 40 T HN 0.325 nan 8.240 nan 0.000 0.471 41 L N 2.347 123.594 121.223 0.041 0.000 2.462 41 L HA 0.420 4.759 4.340 -0.000 0.000 0.283 41 L C -0.722 176.299 176.870 0.250 0.000 1.166 41 L CA -0.238 54.768 54.840 0.277 0.000 0.964 41 L CB 0.139 42.318 42.059 0.201 0.000 1.294 41 L HN 0.283 nan 8.230 nan 0.000 0.449 42 M N 5.222 124.981 119.600 0.265 0.000 2.255 42 M HA 0.359 4.838 4.480 -0.000 0.000 0.275 42 M C -1.994 174.419 176.300 0.189 0.000 1.050 42 M CA -0.381 55.075 55.300 0.261 0.000 0.978 42 M CB 1.983 34.692 32.600 0.181 0.000 1.761 42 M HN 0.094 nan 8.290 nan 0.000 0.479 43 V N 5.220 125.238 119.914 0.174 0.000 2.443 43 V HA 0.515 4.635 4.120 -0.000 0.000 0.293 43 V C -0.292 175.792 176.094 -0.017 0.000 1.021 43 V CA -0.197 62.027 62.300 -0.127 0.000 0.848 43 V CB 1.694 33.062 31.823 -0.758 0.000 0.998 43 V HN 0.995 nan 8.190 nan 0.000 0.424 44 Q N 3.832 123.589 119.800 -0.071 0.000 1.618 44 Q HA 0.557 4.896 4.340 -0.000 0.000 0.147 44 Q C 1.555 177.532 176.000 -0.038 0.000 0.403 44 Q CA 0.797 56.598 55.803 -0.004 0.000 0.687 44 Q CB 0.335 29.139 28.738 0.110 0.000 0.812 44 Q HN 0.616 nan 8.270 nan 0.000 0.189 45 A N 0.970 123.794 122.820 0.007 0.000 1.887 45 A HA 0.325 4.645 4.320 -0.000 0.000 0.212 45 A C -1.854 175.841 177.584 0.184 0.000 1.198 45 A CA 0.841 52.948 52.037 0.115 0.000 0.628 45 A CB -0.999 18.085 19.000 0.141 0.000 0.847 45 A HN 0.437 nan 8.150 nan 0.000 0.449 46 P HA 0.286 nan 4.420 nan 0.000 0.280 46 P C -1.363 175.903 177.300 -0.056 0.000 1.272 46 P CA -0.021 63.060 63.100 -0.032 0.000 0.819 46 P CB 1.180 32.773 31.700 -0.179 0.000 1.122 47 D N -1.511 118.904 120.400 0.025 0.000 2.424 47 D HA 0.131 4.771 4.640 -0.000 0.000 0.220 47 D C -0.574 175.904 176.300 0.297 0.000 1.150 47 D CA -0.237 53.829 54.000 0.111 0.000 0.831 47 D CB -0.506 40.424 40.800 0.217 0.000 0.981 47 D HN 0.230 nan 8.370 nan 0.000 0.500 48 Y N -0.433 119.851 120.300 -0.027 0.000 2.442 48 Y HA 0.491 5.041 4.550 -0.000 0.000 0.330 48 Y C 1.145 176.951 175.900 -0.157 0.000 1.100 48 Y CA -1.094 56.874 58.100 -0.219 0.000 1.034 48 Y CB 1.911 40.012 38.460 -0.597 0.000 1.285 48 Y HN -0.133 nan 8.280 nan 0.000 0.440 49 G N 2.257 110.649 108.800 -0.680 0.000 2.450 49 G HA2 -0.196 3.764 3.960 -0.000 0.000 0.220 49 G HA3 -0.196 3.764 3.960 -0.000 0.000 0.220 49 G C 0.689 175.404 174.900 -0.310 0.000 1.130 49 G CA 0.809 45.673 45.100 -0.393 0.000 0.760 49 G HN 0.839 nan 8.290 nan 0.000 0.557 50 H N -0.468 117.985 119.070 -1.029 0.000 2.537 50 H HA 0.290 4.846 4.556 -0.000 0.000 0.295 50 H C 0.731 176.010 175.328 -0.082 0.000 1.054 50 H CA -0.664 55.022 56.048 -0.604 0.000 1.156 50 H CB 0.379 29.613 29.762 -0.880 0.000 1.468 50 H HN 0.274 nan 8.280 nan 0.000 0.551 51 V N -1.580 118.381 119.914 0.078 0.000 3.369 51 V HA 0.497 4.617 4.120 -0.000 0.000 0.309 51 V C 0.468 176.606 176.094 0.074 0.000 1.069 51 V CA -0.569 61.795 62.300 0.107 0.000 1.042 51 V CB 1.979 33.845 31.823 0.071 0.000 1.192 51 V HN 0.050 nan 8.190 nan 0.000 0.447 52 T N 0.184 114.740 114.554 0.003 0.000 2.865 52 T HA 0.761 5.111 4.350 -0.000 0.000 0.294 52 T C -0.486 174.186 174.700 -0.046 0.000 1.119 52 T CA 0.277 62.375 62.100 -0.004 0.000 1.007 52 T CB 1.759 70.575 68.868 -0.087 0.000 1.225 52 T HN 1.490 nan 8.240 nan 0.000 0.515 53 T N -1.088 113.479 114.554 0.022 0.000 2.901 53 T HA 0.476 4.826 4.350 -0.000 0.000 0.293 53 T C 1.396 176.132 174.700 0.061 0.000 1.084 53 T CA 0.017 62.133 62.100 0.027 0.000 1.008 53 T CB 1.277 70.243 68.868 0.163 0.000 1.170 53 T HN 0.596 nan 8.240 nan 0.000 0.509 54 S N 0.184 115.927 115.700 0.072 0.000 2.423 54 S HA -0.121 4.349 4.470 -0.000 0.000 0.231 54 S C 1.495 176.136 174.600 0.067 0.000 1.014 54 S CA 0.595 58.827 58.200 0.054 0.000 0.965 54 S CB -0.583 62.648 63.200 0.052 0.000 0.785 54 S HN 0.722 nan 8.310 nan 0.000 0.495 55 E N 2.414 122.670 120.200 0.093 0.000 2.051 55 E HA -0.075 4.275 4.350 -0.000 0.000 0.192 55 E C 2.476 179.263 176.600 0.311 0.000 0.991 55 E CA 1.360 57.827 56.400 0.112 0.000 0.799 55 E CB -0.887 28.838 29.700 0.042 0.000 0.748 55 E HN 0.673 nan 8.360 nan 0.000 0.449 56 A N 1.512 124.512 122.820 0.299 0.000 1.902 56 A HA -0.176 4.143 4.320 -0.000 0.000 0.217 56 A C 2.221 180.022 177.584 0.361 0.000 1.181 56 A CA 1.658 53.929 52.037 0.389 0.000 0.623 56 A CB -0.371 18.730 19.000 0.168 0.000 0.818 56 A HN 0.110 nan 8.150 nan 0.000 0.443 57 M N 0.811 120.525 119.600 0.191 0.000 2.159 57 M HA -0.127 4.353 4.480 -0.000 0.000 0.263 57 M C 2.452 178.863 176.300 0.185 0.000 1.063 57 M CA 2.046 57.452 55.300 0.176 0.000 1.110 57 M CB -1.626 30.996 32.600 0.037 0.000 1.374 57 M HN 0.677 nan 8.290 nan 0.000 0.411 58 S N -0.857 114.922 115.700 0.131 0.000 2.406 58 S HA -0.130 4.340 4.470 -0.000 0.000 0.228 58 S C 1.969 176.697 174.600 0.213 0.000 1.020 58 S CA 0.726 58.957 58.200 0.053 0.000 0.965 58 S CB -0.818 62.344 63.200 -0.064 0.000 0.798 58 S HN 0.403 nan 8.310 nan 0.000 0.488 59 Y N 0.333 120.873 120.300 0.401 0.000 2.314 59 Y HA 0.038 4.588 4.550 -0.000 0.000 0.293 59 Y C 2.473 178.765 175.900 0.652 0.000 1.129 59 Y CA 0.974 59.411 58.100 0.562 0.000 1.201 59 Y CB -0.580 38.192 38.460 0.520 0.000 0.999 59 Y HN 0.373 nan 8.280 nan 0.000 0.541 60 Y N 0.132 120.843 120.300 0.685 0.000 2.181 60 Y HA -0.275 4.274 4.550 -0.000 0.000 0.288 60 Y C 2.046 178.246 175.900 0.500 0.000 1.146 60 Y CA 1.299 59.783 58.100 0.640 0.000 1.164 60 Y CB -0.677 38.048 38.460 0.441 0.000 0.982 60 Y HN 0.119 nan 8.280 nan 0.000 0.515 61 M N -1.927 117.857 119.600 0.306 0.000 2.086 61 M HA -0.259 4.221 4.480 -0.000 0.000 0.261 61 M C 2.038 178.721 176.300 0.639 0.000 1.067 61 M CA 1.920 57.364 55.300 0.241 0.000 1.116 61 M CB -0.839 31.802 32.600 0.069 0.000 1.348 61 M HN 0.375 nan 8.290 nan 0.000 0.407 62 W N 1.167 122.703 121.300 0.393 0.000 2.338 62 W HA -0.193 4.467 4.660 -0.000 0.000 0.304 62 W C 2.152 178.951 176.519 0.466 0.000 1.212 62 W CA 1.363 58.948 57.345 0.400 0.000 1.264 62 W CB -0.923 28.707 29.460 0.284 0.000 1.142 62 W HN 0.159 nan 8.180 nan 0.000 0.512 63 L N 1.251 122.895 121.223 0.701 0.000 1.994 63 L HA -0.199 4.141 4.340 -0.000 0.000 0.208 63 L C 2.374 179.660 176.870 0.694 0.000 1.071 63 L CA 2.237 57.465 54.840 0.645 0.000 0.745 63 L CB -1.081 41.352 42.059 0.623 0.000 0.892 63 L HN -0.195 nan 8.230 nan 0.000 0.431 64 E N -0.043 120.563 120.200 0.676 0.000 2.153 64 E HA -0.185 4.165 4.350 -0.000 0.000 0.194 64 E C 2.182 179.100 176.600 0.531 0.000 0.988 64 E CA 1.195 57.969 56.400 0.622 0.000 0.811 64 E CB -0.456 29.550 29.700 0.511 0.000 0.746 64 E HN 0.651 nan 8.360 nan 0.000 0.466 65 A N 1.188 124.369 122.820 0.601 0.000 1.877 65 A HA -0.169 4.151 4.320 -0.000 0.000 0.216 65 A C 2.254 180.034 177.584 0.328 0.000 1.186 65 A CA 1.795 54.078 52.037 0.409 0.000 0.620 65 A CB -0.526 18.759 19.000 0.475 0.000 0.822 65 A HN 0.260 nan 8.150 nan 0.000 0.443 66 M N -1.461 118.305 119.600 0.276 0.000 2.229 66 M HA -0.163 4.317 4.480 -0.000 0.000 0.264 66 M C 2.038 178.042 176.300 -0.494 0.000 1.063 66 M CA 2.250 57.352 55.300 -0.329 0.000 1.114 66 M CB -0.243 32.085 32.600 -0.453 0.000 1.387 66 M HN 0.690 nan 8.290 nan 0.000 0.420 67 H N -0.479 118.518 119.070 -0.122 0.000 2.353 67 H HA -0.007 4.549 4.556 -0.000 0.000 0.300 67 H C 1.824 176.933 175.328 -0.365 0.000 1.090 67 H CA 2.218 58.173 56.048 -0.156 0.000 1.327 67 H CB -0.679 28.828 29.762 -0.424 0.000 1.383 67 H HN 0.427 nan 8.280 nan 0.000 0.508 68 G N 0.048 108.439 108.800 -0.681 0.000 2.422 68 G HA2 -0.330 3.630 3.960 -0.000 0.000 0.218 68 G HA3 -0.330 3.630 3.960 -0.000 0.000 0.218 68 G C 1.880 176.149 174.900 -1.053 0.000 1.146 68 G CA 0.809 45.048 45.100 -1.434 0.000 0.769 68 G HN 0.411 nan 8.290 nan 0.000 0.547 69 R N 0.102 120.158 120.500 -0.739 0.000 2.091 69 R HA -0.020 4.320 4.340 -0.000 0.000 0.238 69 R C 1.937 177.797 176.300 -0.734 0.000 1.136 69 R CA 1.453 57.089 56.100 -0.774 0.000 0.959 69 R CB -0.734 28.608 30.300 -1.596 0.000 0.856 69 R HN 0.360 nan 8.270 nan 0.000 0.437 70 F N -0.468 119.193 119.950 -0.481 0.000 2.619 70 F HA 0.198 4.725 4.527 -0.000 0.000 0.293 70 F C 2.303 177.934 175.800 -0.281 0.000 1.119 70 F CA 0.899 58.695 58.000 -0.341 0.000 1.445 70 F CB -0.097 38.730 39.000 -0.289 0.000 1.119 70 F HN 0.224 nan 8.300 nan 0.000 0.573 71 S N -1.449 114.089 115.700 -0.271 0.000 2.506 71 S HA 0.400 4.870 4.470 -0.000 0.000 0.219 71 S C 1.860 176.343 174.600 -0.195 0.000 1.031 71 S CA 0.511 58.551 58.200 -0.267 0.000 0.911 71 S CB 0.259 63.133 63.200 -0.542 0.000 0.812 71 S HN 0.461 nan 8.310 nan 0.000 0.497 72 G N 1.238 109.900 108.800 -0.230 0.000 2.179 72 G HA2 -0.252 3.708 3.960 -0.000 0.000 0.260 72 G HA3 -0.252 3.708 3.960 -0.000 0.000 0.260 72 G C -0.273 174.656 174.900 0.048 0.000 0.977 72 G CA 0.290 45.387 45.100 -0.005 0.000 0.641 72 G HN 0.767 nan 8.290 nan 0.000 0.533 73 D N -0.699 119.594 120.400 -0.178 0.000 2.392 73 D HA 0.630 5.269 4.640 -0.000 0.000 0.228 73 D C 0.525 176.763 176.300 -0.104 0.000 1.074 73 D CA -0.902 53.087 54.000 -0.018 0.000 0.838 73 D CB 0.161 40.976 40.800 0.025 0.000 1.067 73 D HN -0.016 nan 8.370 nan 0.000 0.511 74 F N 1.497 121.527 119.950 0.133 0.000 2.639 74 F HA 0.099 4.626 4.527 -0.000 0.000 0.302 74 F C 2.395 178.366 175.800 0.285 0.000 1.097 74 F CA -0.039 58.095 58.000 0.224 0.000 1.294 74 F CB 0.153 39.265 39.000 0.186 0.000 1.027 74 F HN 0.435 nan 8.300 nan 0.000 0.550 75 T N -2.961 111.806 114.554 0.355 0.000 2.833 75 T HA -0.107 4.243 4.350 -0.000 0.000 0.269 75 T C 2.371 177.238 174.700 0.278 0.000 1.054 75 T CA 1.406 63.674 62.100 0.281 0.000 1.135 75 T CB -0.734 68.259 68.868 0.209 0.000 0.869 75 T HN 0.313 nan 8.240 nan 0.000 0.466 76 G N 0.057 109.050 108.800 0.321 0.000 2.421 76 G HA2 -0.029 3.931 3.960 -0.000 0.000 0.217 76 G HA3 -0.029 3.931 3.960 -0.000 0.000 0.217 76 G C 1.204 176.272 174.900 0.280 0.000 1.143 76 G CA 0.462 45.743 45.100 0.302 0.000 0.784 76 G HN 0.492 nan 8.290 nan 0.000 0.541 77 F N 2.016 122.117 119.950 0.251 0.000 2.113 77 F HA -0.009 4.518 4.527 -0.000 0.000 0.297 77 F C 2.136 178.100 175.800 0.275 0.000 1.103 77 F CA 1.626 59.786 58.000 0.266 0.000 1.248 77 F CB -0.059 39.188 39.000 0.411 0.000 0.999 77 F HN 0.058 nan 8.300 nan 0.000 0.475 78 D N 0.367 120.930 120.400 0.272 0.000 2.178 78 D HA -0.195 4.445 4.640 -0.000 0.000 0.201 78 D C 2.147 178.503 176.300 0.093 0.000 0.980 78 D CA 1.118 55.214 54.000 0.159 0.000 0.842 78 D CB -0.337 40.591 40.800 0.213 0.000 0.948 78 D HN 0.350 nan 8.370 nan 0.000 0.472 79 K N 0.754 121.208 120.400 0.090 0.000 2.155 79 K HA -0.102 4.218 4.320 -0.000 0.000 0.203 79 K C 2.114 178.721 176.600 0.012 0.000 1.052 79 K CA 1.219 57.553 56.287 0.079 0.000 0.948 79 K CB 0.132 32.701 32.500 0.115 0.000 0.728 79 K HN 0.082 nan 8.250 nan 0.000 0.448 80 S N -0.581 114.999 115.700 -0.200 0.000 2.382 80 S HA -0.162 4.307 4.470 -0.000 0.000 0.228 80 S C 1.794 176.227 174.600 -0.278 0.000 1.027 80 S CA 0.731 58.648 58.200 -0.471 0.000 0.991 80 S CB -0.699 61.860 63.200 -1.068 0.000 0.823 80 S HN 0.503 nan 8.310 nan 0.000 0.469 81 W N 1.574 122.713 121.300 -0.268 0.000 2.418 81 W HA 0.100 4.760 4.660 -0.000 0.000 0.292 81 W C 3.205 179.688 176.519 -0.061 0.000 1.213 81 W CA 0.947 58.192 57.345 -0.167 0.000 1.283 81 W CB -0.445 28.888 29.460 -0.211 0.000 1.119 81 W HN 0.381 nan 8.180 nan 0.000 0.542 82 S N -0.207 115.603 115.700 0.182 0.000 2.368 82 S HA -0.179 4.291 4.470 -0.000 0.000 0.225 82 S C 1.786 176.432 174.600 0.078 0.000 1.030 82 S CA 1.724 59.995 58.200 0.119 0.000 0.999 82 S CB -0.615 62.639 63.200 0.089 0.000 0.844 82 S HN -0.004 nan 8.310 nan 0.000 0.459 83 V N 1.341 121.323 119.914 0.113 0.000 2.427 83 V HA -0.121 3.999 4.120 -0.000 0.000 0.248 83 V C 2.626 178.812 176.094 0.153 0.000 1.051 83 V CA 2.206 64.618 62.300 0.186 0.000 1.048 83 V CB -1.319 30.678 31.823 0.291 0.000 0.666 83 V HN 0.540 nan 8.190 nan 0.000 0.456 84 T N -0.418 114.180 114.554 0.073 0.000 2.674 84 T HA -0.250 4.100 4.350 -0.000 0.000 0.265 84 T C 1.893 176.610 174.700 0.027 0.000 1.039 84 T CA 1.912 64.018 62.100 0.010 0.000 1.150 84 T CB -0.203 68.559 68.868 -0.177 0.000 0.864 84 T HN 0.641 nan 8.240 nan 0.000 0.427 85 E N 0.553 120.798 120.200 0.075 0.000 2.106 85 E HA -0.178 4.172 4.350 -0.000 0.000 0.192 85 E C 2.287 178.866 176.600 -0.035 0.000 0.984 85 E CA 0.923 57.358 56.400 0.060 0.000 0.806 85 E CB -0.040 29.765 29.700 0.175 0.000 0.750 85 E HN 0.517 nan 8.360 nan 0.000 0.458 86 Q N -1.176 118.544 119.800 -0.134 0.000 2.137 86 Q HA -0.134 4.205 4.340 -0.000 0.000 0.198 86 Q C 0.947 176.683 176.000 -0.441 0.000 0.960 86 Q CA 1.231 56.811 55.803 -0.371 0.000 0.847 86 Q CB 0.195 28.538 28.738 -0.658 0.000 0.915 86 Q HN 0.391 nan 8.270 nan 0.000 0.448 87 Y N -1.848 118.439 120.300 -0.021 0.000 2.483 87 Y HA 0.127 4.677 4.550 -0.000 0.000 0.258 87 Y C 1.365 177.202 175.900 -0.104 0.000 1.083 87 Y CA -0.052 57.993 58.100 -0.091 0.000 1.283 87 Y CB 0.764 39.154 38.460 -0.116 0.000 1.178 87 Y HN 0.065 nan 8.280 nan 0.000 0.515 88 L N -0.318 120.988 121.223 0.139 0.000 2.609 88 L HA 0.302 4.642 4.340 -0.000 0.000 0.230 88 L C 0.035 177.032 176.870 0.212 0.000 1.087 88 L CA 0.645 55.593 54.840 0.180 0.000 0.874 88 L CB 0.029 42.141 42.059 0.088 0.000 1.114 88 L HN 0.048 nan 8.230 nan 0.000 0.488 89 I N 2.027 122.644 120.570 0.079 0.000 2.328 89 I HA 0.223 4.393 4.170 -0.000 0.000 0.287 89 I C -2.101 173.982 176.117 -0.056 0.000 1.012 89 I CA -1.808 59.453 61.300 -0.064 0.000 1.195 89 I CB 1.527 39.360 38.000 -0.279 0.000 1.350 89 I HN -0.199 nan 8.210 nan 0.000 0.464 90 P HA -0.047 nan 4.420 nan 0.000 0.260 90 P C 0.223 177.410 177.300 -0.190 0.000 1.172 90 P CA 0.200 63.060 63.100 -0.401 0.000 0.760 90 P CB 0.259 31.387 31.700 -0.953 0.000 0.773 91 T N -0.093 114.389 114.554 -0.120 0.000 2.729 91 T HA 0.087 4.437 4.350 -0.000 0.000 0.298 91 T C 1.435 176.076 174.700 -0.099 0.000 1.013 91 T CA -0.247 61.804 62.100 -0.082 0.000 0.957 91 T CB 0.396 69.225 68.868 -0.064 0.000 1.130 91 T HN 0.495 nan 8.240 nan 0.000 0.526 92 E N 0.371 120.530 120.200 -0.068 0.000 2.118 92 E HA -0.192 4.158 4.350 -0.000 0.000 0.195 92 E C 1.785 178.338 176.600 -0.079 0.000 0.992 92 E CA 0.836 57.200 56.400 -0.060 0.000 0.804 92 E CB -0.161 29.518 29.700 -0.035 0.000 0.741 92 E HN 0.393 nan 8.360 nan 0.000 0.458 93 K N 0.668 121.010 120.400 -0.097 0.000 2.288 93 K HA -0.051 4.269 4.320 -0.000 0.000 0.201 93 K C 1.295 177.773 176.600 -0.203 0.000 1.048 93 K CA 0.973 57.181 56.287 -0.132 0.000 0.956 93 K CB 0.026 32.435 32.500 -0.151 0.000 0.746 93 K HN 0.318 nan 8.250 nan 0.000 0.461 94 D N 0.832 121.115 120.400 -0.195 0.000 2.305 94 D HA -0.059 4.581 4.640 -0.000 0.000 0.206 94 D C 0.437 176.568 176.300 -0.282 0.000 0.974 94 D CA 0.526 54.414 54.000 -0.187 0.000 0.871 94 D CB 0.416 41.074 40.800 -0.237 0.000 0.947 94 D HN 0.405 nan 8.370 nan 0.000 0.516 95 Q N 0.817 120.393 119.800 -0.372 0.000 3.300 95 Q HA 0.299 4.639 4.340 -0.000 0.000 0.271 95 Q C -2.869 172.965 176.000 -0.277 0.000 0.926 95 Q CA -1.689 53.752 55.803 -0.605 0.000 0.788 95 Q CB 1.215 29.900 28.738 -0.088 0.000 1.385 95 Q HN -0.158 nan 8.270 nan 0.000 0.424 96 P HA -0.143 nan 4.420 nan 0.000 0.259 96 P C -0.034 177.289 177.300 0.039 0.000 1.163 96 P CA 0.628 63.712 63.100 -0.027 0.000 0.760 96 P CB 0.840 32.571 31.700 0.052 0.000 0.762 97 N N 3.291 122.013 118.700 0.036 0.000 2.149 97 N HA -0.180 4.560 4.740 -0.000 0.000 0.188 97 N C 1.648 177.200 175.510 0.070 0.000 1.019 97 N CA 2.242 55.324 53.050 0.054 0.000 0.857 97 N CB -0.530 37.981 38.487 0.040 0.000 0.997 97 N HN 0.489 nan 8.380 nan 0.000 0.426 98 T N -3.358 111.234 114.554 0.063 0.000 2.721 98 T HA -0.134 4.216 4.350 -0.000 0.000 0.268 98 T C 1.986 176.728 174.700 0.069 0.000 1.038 98 T CA 1.847 63.985 62.100 0.063 0.000 1.145 98 T CB -0.584 68.318 68.868 0.056 0.000 0.858 98 T HN 0.065 nan 8.240 nan 0.000 0.459 99 S N 0.513 116.261 115.700 0.079 0.000 2.427 99 S HA 0.225 4.695 4.470 -0.000 0.000 0.224 99 S C 2.073 176.743 174.600 0.117 0.000 1.047 99 S CA 0.505 58.739 58.200 0.055 0.000 0.953 99 S CB -0.187 63.018 63.200 0.009 0.000 0.824 99 S HN 0.250 nan 8.310 nan 0.000 0.502 100 M N 2.272 121.968 119.600 0.160 0.000 2.159 100 M HA -0.029 4.450 4.480 -0.000 0.000 0.263 100 M C 2.246 178.639 176.300 0.155 0.000 1.063 100 M CA 1.279 56.674 55.300 0.158 0.000 1.110 100 M CB -1.850 30.828 32.600 0.130 0.000 1.374 100 M HN 0.441 nan 8.290 nan 0.000 0.411 101 S N -0.644 115.134 115.700 0.129 0.000 2.555 101 S HA -0.014 4.456 4.470 -0.000 0.000 0.230 101 S C 1.621 176.307 174.600 0.143 0.000 0.978 101 S CA 0.443 58.718 58.200 0.125 0.000 0.934 101 S CB -0.166 63.089 63.200 0.091 0.000 0.766 101 S HN 0.303 nan 8.310 nan 0.000 0.533 102 R N 0.332 120.928 120.500 0.160 0.000 2.334 102 R HA 0.293 4.633 4.340 -0.000 0.000 0.220 102 R C -0.326 176.094 176.300 0.200 0.000 0.917 102 R CA -0.411 55.785 56.100 0.160 0.000 1.073 102 R CB -1.055 29.341 30.300 0.161 0.000 1.056 102 R HN 0.608 nan 8.270 nan 0.000 0.506 103 Y N 1.812 122.173 120.300 0.101 0.000 2.610 103 Y HA -0.045 4.504 4.550 -0.000 0.000 0.332 103 Y C -0.094 175.854 175.900 0.079 0.000 1.201 103 Y CA -0.417 57.746 58.100 0.105 0.000 1.465 103 Y CB 0.402 38.911 38.460 0.082 0.000 1.283 103 Y HN -0.082 nan 8.280 nan 0.000 0.563 104 D N 5.074 125.118 120.400 -0.592 0.000 2.460 104 D HA 0.347 4.987 4.640 -0.000 0.000 0.232 104 D C 0.484 176.315 176.300 -0.782 0.000 1.079 104 D CA 0.106 53.816 54.000 -0.484 0.000 0.864 104 D CB 1.109 41.775 40.800 -0.223 0.000 1.048 104 D HN 0.738 nan 8.370 nan 0.000 0.523 105 A N 4.218 126.669 122.820 -0.614 0.000 2.131 105 A HA -0.183 4.137 4.320 -0.000 0.000 0.220 105 A C 1.625 179.009 177.584 -0.333 0.000 1.158 105 A CA 0.979 52.758 52.037 -0.430 0.000 0.665 105 A CB -0.198 18.710 19.000 -0.153 0.000 0.795 105 A HN 0.585 nan 8.150 nan 0.000 0.460 106 N N -0.920 117.625 118.700 -0.259 0.000 2.412 106 N HA 0.019 4.759 4.740 -0.000 0.000 0.184 106 N C 0.146 175.565 175.510 -0.151 0.000 1.101 106 N CA 0.540 53.483 53.050 -0.179 0.000 0.881 106 N CB 0.365 38.780 38.487 -0.120 0.000 0.969 106 N HN 0.131 nan 8.380 nan 0.000 0.459 107 K N 0.402 120.695 120.400 -0.178 0.000 3.050 107 K HA 0.267 4.587 4.320 -0.000 0.000 0.185 107 K C -2.146 174.411 176.600 -0.072 0.000 1.147 107 K CA -1.540 54.696 56.287 -0.085 0.000 0.916 107 K CB 1.559 34.026 32.500 -0.055 0.000 1.119 107 K HN -0.187 nan 8.250 nan 0.000 0.605 108 P HA -0.143 nan 4.420 nan 0.000 0.216 108 P C -0.094 177.468 177.300 0.436 0.000 1.154 108 P CA 1.053 64.250 63.100 0.161 0.000 0.865 108 P CB 0.462 32.274 31.700 0.187 0.000 0.789 109 A N -3.437 119.622 122.820 0.399 0.000 2.536 109 A HA 0.589 4.909 4.320 -0.000 0.000 0.293 109 A C -1.203 176.526 177.584 0.242 0.000 1.119 109 A CA -0.448 51.837 52.037 0.412 0.000 0.654 109 A CB 0.419 19.763 19.000 0.573 0.000 1.291 109 A HN -0.184 nan 8.150 nan 0.000 0.439 110 T N 0.968 115.587 114.554 0.108 0.000 2.771 110 T HA 0.488 4.838 4.350 -0.000 0.000 0.281 110 T C -0.524 174.062 174.700 -0.191 0.000 0.982 110 T CA 0.037 62.119 62.100 -0.030 0.000 0.978 110 T CB 0.558 69.381 68.868 -0.075 0.000 0.930 110 T HN 0.594 nan 8.240 nan 0.000 0.447 111 Y N 2.926 122.928 120.300 -0.498 0.000 2.811 111 Y HA 0.297 4.847 4.550 -0.000 0.000 0.334 111 Y C -0.025 175.640 175.900 -0.393 0.000 1.247 111 Y CA -0.234 57.363 58.100 -0.839 0.000 1.526 111 Y CB 0.108 38.256 38.460 -0.520 0.000 1.284 111 Y HN 0.749 nan 8.280 nan 0.000 0.586 112 A N 8.844 130.984 122.820 -1.132 0.000 2.408 112 A HA 0.561 4.880 4.320 -0.000 0.000 0.295 112 A C -2.902 174.116 177.584 -0.943 0.000 1.040 112 A CA -1.706 49.897 52.037 -0.723 0.000 0.707 112 A CB 1.222 20.068 19.000 -0.257 0.000 1.235 112 A HN 0.577 nan 8.150 nan 0.000 0.418 113 P HA 0.329 nan 4.420 nan 0.000 0.274 113 P C -0.626 176.253 177.300 -0.701 0.000 1.237 113 P CA 0.025 62.724 63.100 -0.669 0.000 0.793 113 P CB 1.090 32.472 31.700 -0.531 0.000 0.977 114 E N 0.319 120.156 120.200 -0.605 0.000 2.202 114 E HA 0.529 4.879 4.350 -0.000 0.000 0.272 114 E C -0.908 175.302 176.600 -0.651 0.000 0.951 114 E CA -0.437 55.725 56.400 -0.397 0.000 0.813 114 E CB 0.931 30.574 29.700 -0.095 0.000 1.151 114 E HN 0.328 nan 8.360 nan 0.000 0.398 115 F N 0.564 120.534 119.950 0.033 0.000 2.577 115 F HA 0.210 4.737 4.527 -0.000 0.000 0.318 115 F C 0.806 176.660 175.800 0.090 0.000 1.065 115 F CA -0.797 57.197 58.000 -0.010 0.000 0.929 115 F CB 1.625 40.514 39.000 -0.185 0.000 1.237 115 F HN 0.288 nan 8.300 nan 0.000 0.468 116 Q N 0.251 120.196 119.800 0.240 0.000 2.365 116 Q HA 0.127 4.467 4.340 -0.000 0.000 0.203 116 Q C -0.998 175.073 176.000 0.120 0.000 0.929 116 Q CA 0.341 56.219 55.803 0.125 0.000 0.948 116 Q CB -0.044 28.732 28.738 0.062 0.000 1.043 116 Q HN 0.574 nan 8.270 nan 0.000 0.505 117 D N -2.392 118.108 120.400 0.168 0.000 2.927 117 D HA 0.217 4.857 4.640 -0.000 0.000 0.219 117 D C -2.252 174.132 176.300 0.141 0.000 1.248 117 D CA -1.833 52.221 54.000 0.090 0.000 0.861 117 D CB 1.732 42.529 40.800 -0.004 0.000 1.677 117 D HN -0.299 nan 8.370 nan 0.000 0.511 118 P HA -0.114 nan 4.420 nan 0.000 0.221 118 P C 0.980 178.184 177.300 -0.160 0.000 1.145 118 P CA 0.842 63.999 63.100 0.095 0.000 0.795 118 P CB 0.112 31.852 31.700 0.066 0.000 0.775 119 S N -1.316 114.023 115.700 -0.603 0.000 2.507 119 S HA -0.041 4.429 4.470 -0.000 0.000 0.235 119 S C 1.611 175.797 174.600 -0.689 0.000 0.988 119 S CA 0.736 58.064 58.200 -1.453 0.000 0.944 119 S CB -0.679 61.910 63.200 -1.018 0.000 0.762 119 S HN 0.066 nan 8.310 nan 0.000 0.526 120 K N 0.333 120.524 120.400 -0.349 0.000 2.426 120 K HA 0.226 4.545 4.320 -0.000 0.000 0.193 120 K C -0.558 175.794 176.600 -0.413 0.000 1.028 120 K CA 0.115 56.098 56.287 -0.507 0.000 1.047 120 K CB -0.085 31.871 32.500 -0.907 0.000 0.821 120 K HN 0.502 nan 8.250 nan 0.000 0.513 121 Y N 1.896 122.164 120.300 -0.054 0.000 2.335 121 Y HA 0.197 4.747 4.550 -0.000 0.000 0.323 121 Y C -1.797 174.180 175.900 0.128 0.000 1.224 121 Y CA -2.737 55.433 58.100 0.116 0.000 1.241 121 Y CB 0.131 38.717 38.460 0.210 0.000 1.235 121 Y HN -0.031 nan 8.280 nan 0.000 0.492 122 P HA -0.027 nan 4.420 nan 0.000 0.269 122 P C -0.493 176.885 177.300 0.131 0.000 1.209 122 P CA -0.109 63.130 63.100 0.230 0.000 0.776 122 P CB 1.172 32.946 31.700 0.122 0.000 0.876 123 S N 3.230 119.031 115.700 0.168 0.000 2.513 123 S HA 0.373 4.842 4.470 -0.000 0.000 0.276 123 S C -2.242 172.402 174.600 0.074 0.000 1.254 123 S CA -1.773 56.498 58.200 0.119 0.000 1.053 123 S CB -0.082 63.132 63.200 0.024 0.000 0.958 123 S HN 0.298 nan 8.310 nan 0.000 0.491 124 P HA 0.226 nan 4.420 nan 0.000 0.287 124 P C -0.640 176.651 177.300 -0.016 0.000 1.281 124 P CA -0.423 62.694 63.100 0.028 0.000 0.781 124 P CB 0.516 32.245 31.700 0.048 0.000 0.903 125 L N 3.163 124.363 121.223 -0.038 0.000 2.426 125 L HA 0.228 4.568 4.340 -0.000 0.000 0.271 125 L C 0.849 177.706 176.870 -0.021 0.000 1.169 125 L CA 0.493 55.293 54.840 -0.067 0.000 0.836 125 L CB 0.141 42.147 42.059 -0.088 0.000 1.112 125 L HN 0.372 nan 8.230 nan 0.000 0.465 126 D N 0.941 121.350 120.400 0.015 0.000 2.421 126 D HA 0.105 4.745 4.640 -0.000 0.000 0.254 126 D C 0.981 177.298 176.300 0.029 0.000 1.238 126 D CA -0.396 53.636 54.000 0.053 0.000 0.919 126 D CB 1.444 42.328 40.800 0.139 0.000 1.152 126 D HN 0.609 nan 8.370 nan 0.000 0.552 127 T N -0.370 114.179 114.554 -0.010 0.000 2.977 127 T HA -0.151 4.199 4.350 -0.000 0.000 0.271 127 T C 1.635 176.320 174.700 -0.025 0.000 1.105 127 T CA 1.292 63.378 62.100 -0.024 0.000 1.116 127 T CB -0.119 68.728 68.868 -0.035 0.000 0.878 127 T HN 0.244 nan 8.240 nan 0.000 0.509 128 S N 0.046 115.732 115.700 -0.023 0.000 2.496 128 S HA 0.082 4.552 4.470 -0.000 0.000 0.224 128 S C 0.914 175.474 174.600 -0.066 0.000 0.996 128 S CA -0.376 57.802 58.200 -0.037 0.000 0.927 128 S CB -0.292 62.890 63.200 -0.029 0.000 0.774 128 S HN 0.371 nan 8.310 nan 0.000 0.524 129 Q N 3.274 123.021 119.800 -0.088 0.000 2.314 129 Q HA 0.384 4.724 4.340 -0.000 0.000 0.258 129 Q C -2.435 173.467 176.000 -0.164 0.000 0.954 129 Q CA -2.236 53.447 55.803 -0.201 0.000 0.890 129 Q CB 0.310 28.788 28.738 -0.434 0.000 1.210 129 Q HN 0.340 nan 8.270 nan 0.000 0.410 130 P HA 0.105 nan 4.420 nan 0.000 0.268 130 P C -0.689 176.570 177.300 -0.068 0.000 1.205 130 P CA -0.049 62.986 63.100 -0.108 0.000 0.771 130 P CB 0.788 32.421 31.700 -0.111 0.000 0.858 131 V N 2.254 122.174 119.914 0.011 0.000 2.686 131 V HA 0.521 4.641 4.120 -0.000 0.000 0.306 131 V C 0.904 177.063 176.094 0.110 0.000 1.065 131 V CA -0.536 61.840 62.300 0.128 0.000 0.894 131 V CB 1.957 33.883 31.823 0.171 0.000 1.004 131 V HN 0.833 nan 8.190 nan 0.000 0.424 132 G N 3.427 112.343 108.800 0.194 0.000 2.588 132 G HA2 0.461 4.420 3.960 -0.000 0.000 0.278 132 G HA3 0.461 4.420 3.960 -0.000 0.000 0.278 132 G C -0.279 174.598 174.900 -0.039 0.000 1.307 132 G CA -0.659 44.516 45.100 0.126 0.000 1.016 132 G HN 0.656 nan 8.290 nan 0.000 0.503 133 R N -0.167 120.263 120.500 -0.115 0.000 2.428 133 R HA 0.246 4.586 4.340 -0.000 0.000 0.294 133 R C -1.065 174.910 176.300 -0.542 0.000 1.000 133 R CA -0.697 55.233 56.100 -0.283 0.000 0.960 133 R CB 1.518 31.720 30.300 -0.164 0.000 1.076 133 R HN 0.490 nan 8.270 nan 0.000 0.475 134 D N 4.021 123.981 120.400 -0.733 0.000 2.339 134 D HA 0.096 4.736 4.640 -0.000 0.000 0.241 134 D C -1.505 174.524 176.300 -0.453 0.000 1.183 134 D CA -2.200 51.297 54.000 -0.838 0.000 0.859 134 D CB 1.305 41.759 40.800 -0.576 0.000 1.067 134 D HN 0.280 nan 8.370 nan 0.000 0.484 135 P HA 0.060 nan 4.420 nan 0.000 0.245 135 P C 1.329 178.434 177.300 -0.326 0.000 1.203 135 P CA 0.267 63.139 63.100 -0.381 0.000 0.792 135 P CB 0.125 31.522 31.700 -0.504 0.000 0.997 136 I N -4.667 115.657 120.570 -0.409 0.000 3.854 136 I HA 0.160 4.330 4.170 -0.000 0.000 0.312 136 I C 1.961 177.946 176.117 -0.219 0.000 1.273 136 I CA 0.042 61.156 61.300 -0.309 0.000 1.298 136 I CB -0.703 37.037 38.000 -0.434 0.000 1.071 136 I HN -0.231 nan 8.210 nan 0.000 0.428 137 N N 2.668 121.297 118.700 -0.117 0.000 2.104 137 N HA -0.238 4.502 4.740 -0.000 0.000 0.190 137 N C 2.003 177.528 175.510 0.025 0.000 1.024 137 N CA 2.419 55.497 53.050 0.048 0.000 0.853 137 N CB 0.025 38.657 38.487 0.241 0.000 1.008 137 N HN 0.629 nan 8.380 nan 0.000 0.424 138 S N 0.201 115.900 115.700 -0.001 0.000 2.399 138 S HA -0.142 4.328 4.470 -0.000 0.000 0.231 138 S C 1.874 176.458 174.600 -0.027 0.000 1.022 138 S CA 0.856 59.054 58.200 -0.002 0.000 0.983 138 S CB -0.392 62.800 63.200 -0.013 0.000 0.803 138 S HN 0.412 nan 8.310 nan 0.000 0.480 139 Q N 0.925 120.693 119.800 -0.053 0.000 2.079 139 Q HA 0.068 4.407 4.340 -0.000 0.000 0.200 139 Q C 2.302 178.241 176.000 -0.102 0.000 0.974 139 Q CA 1.528 57.288 55.803 -0.072 0.000 0.840 139 Q CB -0.459 28.238 28.738 -0.068 0.000 0.898 139 Q HN 0.556 nan 8.270 nan 0.000 0.430 140 L N 0.239 121.407 121.223 -0.092 0.000 2.044 140 L HA -0.140 4.200 4.340 -0.000 0.000 0.205 140 L C 2.790 179.712 176.870 0.086 0.000 1.075 140 L CA 1.559 56.370 54.840 -0.048 0.000 0.747 140 L CB -0.942 41.010 42.059 -0.179 0.000 0.903 140 L HN 0.377 nan 8.230 nan 0.000 0.435 141 T N -3.988 110.611 114.554 0.075 0.000 2.788 141 T HA -0.202 4.148 4.350 -0.000 0.000 0.268 141 T C 2.078 176.797 174.700 0.031 0.000 1.044 141 T CA 1.496 63.653 62.100 0.093 0.000 1.139 141 T CB -0.408 68.509 68.868 0.083 0.000 0.867 141 T HN 0.231 nan 8.240 nan 0.000 0.454 142 S N 1.338 117.025 115.700 -0.022 0.000 2.368 142 S HA 0.119 4.589 4.470 -0.000 0.000 0.224 142 S C 2.452 176.973 174.600 -0.132 0.000 1.029 142 S CA 1.104 59.269 58.200 -0.060 0.000 0.988 142 S CB -0.886 62.277 63.200 -0.062 0.000 0.838 142 S HN 0.731 nan 8.310 nan 0.000 0.462 143 A N -0.267 122.408 122.820 -0.242 0.000 1.898 143 A HA 0.085 4.405 4.320 -0.000 0.000 0.216 143 A C 1.634 178.850 177.584 -0.613 0.000 1.181 143 A CA 1.298 53.032 52.037 -0.505 0.000 0.620 143 A CB -0.682 17.844 19.000 -0.791 0.000 0.819 143 A HN 0.709 nan 8.150 nan 0.000 0.442 144 Y N -1.318 118.973 120.300 -0.014 0.000 2.444 144 Y HA 0.392 4.942 4.550 -0.000 0.000 0.249 144 Y C 1.714 177.619 175.900 0.008 0.000 1.134 144 Y CA -0.283 57.820 58.100 0.005 0.000 1.261 144 Y CB -0.079 38.423 38.460 0.071 0.000 1.143 144 Y HN 0.398 nan 8.280 nan 0.000 0.523 145 G N 1.144 110.000 108.800 0.093 0.000 2.249 145 G HA2 -0.243 3.717 3.960 -0.000 0.000 0.273 145 G HA3 -0.243 3.717 3.960 -0.000 0.000 0.273 145 G C 0.177 175.128 174.900 0.085 0.000 1.036 145 G CA 0.926 46.065 45.100 0.065 0.000 0.824 145 G HN 0.475 nan 8.290 nan 0.000 0.504 146 T N -2.401 112.227 114.554 0.123 0.000 2.840 146 T HA 0.606 4.956 4.350 -0.000 0.000 0.317 146 T C 0.926 175.696 174.700 0.116 0.000 1.401 146 T CA 0.649 62.809 62.100 0.100 0.000 1.028 146 T CB 1.348 70.265 68.868 0.081 0.000 1.317 146 T HN 0.283 nan 8.240 nan 0.000 0.495 147 S N 1.745 117.493 115.700 0.081 0.000 2.535 147 S HA 0.315 4.784 4.470 -0.000 0.000 0.214 147 S C 0.846 175.453 174.600 0.012 0.000 0.980 147 S CA -0.164 58.079 58.200 0.072 0.000 0.907 147 S CB -0.184 63.065 63.200 0.082 0.000 0.790 147 S HN 0.599 nan 8.310 nan 0.000 0.510 148 M N 1.791 121.385 119.600 -0.010 0.000 2.240 148 M HA 0.244 4.724 4.480 -0.000 0.000 0.333 148 M C -0.432 175.703 176.300 -0.276 0.000 1.110 148 M CA 0.375 55.618 55.300 -0.095 0.000 1.173 148 M CB 0.367 32.928 32.600 -0.065 0.000 1.458 148 M HN 0.071 nan 8.290 nan 0.000 0.458 149 L N 1.840 122.755 121.223 -0.513 0.000 2.325 149 L HA 0.300 4.640 4.340 -0.000 0.000 0.279 149 L C -0.938 175.437 176.870 -0.826 0.000 1.054 149 L CA -0.621 53.678 54.840 -0.902 0.000 0.804 149 L CB 0.679 41.952 42.059 -1.309 0.000 1.200 149 L HN 0.576 nan 8.230 nan 0.000 0.436 150 Y N 2.182 121.663 120.300 -1.365 0.000 2.841 150 Y HA 0.600 5.150 4.550 -0.000 0.000 0.329 150 Y C 0.208 175.940 175.900 -0.280 0.000 1.062 150 Y CA -0.457 57.223 58.100 -0.700 0.000 1.281 150 Y CB 0.867 38.915 38.460 -0.686 0.000 1.147 150 Y HN 0.553 nan 8.280 nan 0.000 0.521 151 G N 3.943 112.577 108.800 -0.275 0.000 2.704 151 G HA2 0.402 4.362 3.960 -0.000 0.000 0.293 151 G HA3 0.402 4.362 3.960 -0.000 0.000 0.293 151 G C -1.458 173.448 174.900 0.009 0.000 1.421 151 G CA -1.160 43.929 45.100 -0.018 0.000 0.870 151 G HN 0.324 nan 8.290 nan 0.000 0.492 152 M N 1.335 120.961 119.600 0.042 0.000 2.211 152 M HA 0.221 4.701 4.480 -0.000 0.000 0.356 152 M C 0.198 176.601 176.300 0.171 0.000 1.216 152 M CA -0.616 54.729 55.300 0.074 0.000 1.134 152 M CB 1.146 33.765 32.600 0.032 0.000 1.564 152 M HN 0.739 nan 8.290 nan 0.000 0.463 153 H N 3.503 122.646 119.070 0.122 0.000 2.629 153 H HA 0.001 4.557 4.556 -0.000 0.000 0.357 153 H C 0.512 175.950 175.328 0.184 0.000 1.121 153 H CA -0.000 56.133 56.048 0.142 0.000 1.406 153 H CB 0.665 30.503 29.762 0.126 0.000 1.456 153 H HN 0.733 nan 8.280 nan 0.000 0.579 154 W N 5.627 126.578 121.300 -0.583 0.000 2.584 154 W HA 0.119 4.778 4.660 -0.000 0.000 0.264 154 W C -0.692 175.691 176.519 -0.227 0.000 1.264 154 W CA 0.003 57.150 57.345 -0.330 0.000 1.306 154 W CB -0.021 29.285 29.460 -0.255 0.000 1.110 154 W HN 0.394 nan 8.180 nan 0.000 0.606 155 I N 1.333 121.196 120.570 -1.178 0.000 2.686 155 I HA 0.483 4.653 4.170 -0.000 0.000 0.295 155 I C -1.825 174.105 176.117 -0.312 0.000 1.114 155 I CA -1.186 59.544 61.300 -0.949 0.000 1.038 155 I CB 2.170 39.095 38.000 -1.792 0.000 1.238 155 I HN -0.168 nan 8.210 nan 0.000 0.420 156 L N 6.644 127.750 121.223 -0.195 0.000 2.436 156 L HA 0.502 4.842 4.340 -0.000 0.000 0.268 156 L C -1.138 175.704 176.870 -0.047 0.000 0.974 156 L CA -0.221 54.563 54.840 -0.093 0.000 0.826 156 L CB 1.726 43.701 42.059 -0.139 0.000 1.291 156 L HN 0.511 nan 8.230 nan 0.000 0.406 157 D N 3.754 124.162 120.400 0.014 0.000 2.483 157 D HA 0.130 4.770 4.640 -0.000 0.000 0.220 157 D C 1.153 177.486 176.300 0.053 0.000 1.173 157 D CA 0.049 54.115 54.000 0.111 0.000 0.964 157 D CB 0.731 41.654 40.800 0.206 0.000 1.046 157 D HN 0.403 nan 8.370 nan 0.000 0.517 158 V N 2.887 122.829 119.914 0.046 0.000 2.250 158 V HA -0.231 3.889 4.120 -0.000 0.000 0.250 158 V C 1.346 177.457 176.094 0.028 0.000 1.060 158 V CA 1.762 64.060 62.300 -0.003 0.000 1.030 158 V CB -0.169 31.686 31.823 0.054 0.000 0.643 158 V HN 0.522 nan 8.190 nan 0.000 0.445 159 D N -0.554 119.924 120.400 0.130 0.000 2.427 159 D HA 0.133 4.773 4.640 -0.000 0.000 0.224 159 D C 0.564 176.918 176.300 0.089 0.000 1.157 159 D CA 0.011 54.078 54.000 0.112 0.000 0.828 159 D CB -0.345 40.560 40.800 0.174 0.000 0.974 159 D HN 0.486 nan 8.370 nan 0.000 0.498 160 N N 0.127 118.874 118.700 0.077 0.000 2.738 160 N HA -0.241 4.499 4.740 -0.000 0.000 0.249 160 N C 0.446 175.960 175.510 0.006 0.000 1.047 160 N CA 0.195 53.270 53.050 0.041 0.000 0.707 160 N CB -1.424 37.063 38.487 -0.001 0.000 0.937 160 N HN 0.394 nan 8.380 nan 0.000 0.545 161 W N 0.128 121.304 121.300 -0.207 0.000 2.388 161 W HA -0.001 4.659 4.660 -0.000 0.000 0.294 161 W C 1.381 177.556 176.519 -0.574 0.000 1.212 161 W CA 1.430 58.508 57.345 -0.446 0.000 1.271 161 W CB -0.490 28.530 29.460 -0.733 0.000 1.126 161 W HN 0.460 nan 8.180 nan 0.000 0.535 162 Y N -0.043 120.055 120.300 -0.337 0.000 2.457 162 Y HA 0.147 4.697 4.550 -0.000 0.000 0.292 162 Y C 2.366 177.779 175.900 -0.812 0.000 1.125 162 Y CA 1.589 59.308 58.100 -0.635 0.000 1.254 162 Y CB -0.511 37.677 38.460 -0.453 0.000 1.012 162 Y HN 0.099 nan 8.280 nan 0.000 0.555 163 G N -1.541 106.987 108.800 -0.454 0.000 2.141 163 G HA2 -0.300 3.660 3.960 -0.000 0.000 0.242 163 G HA3 -0.300 3.660 3.960 -0.000 0.000 0.242 163 G C 0.716 175.252 174.900 -0.606 0.000 0.982 163 G CA 0.297 45.107 45.100 -0.484 0.000 0.662 163 G HN 0.325 nan 8.290 nan 0.000 0.527 164 F N 1.203 120.942 119.950 -0.352 0.000 2.456 164 F HA 0.374 4.901 4.527 -0.000 0.000 0.298 164 F C 2.261 177.975 175.800 -0.143 0.000 1.104 164 F CA 1.617 59.346 58.000 -0.452 0.000 1.435 164 F CB -0.436 38.423 39.000 -0.234 0.000 1.078 164 F HN 0.930 nan 8.300 nan 0.000 0.546 165 G N 0.222 109.068 108.800 0.076 0.000 2.601 165 G HA2 -0.014 3.945 3.960 -0.000 0.000 0.252 165 G HA3 -0.014 3.945 3.960 -0.000 0.000 0.252 165 G C -0.305 174.659 174.900 0.107 0.000 1.294 165 G CA -0.523 44.628 45.100 0.085 0.000 0.912 165 G HN 0.734 nan 8.290 nan 0.000 0.574 166 A N -0.381 122.478 122.820 0.064 0.000 2.288 166 A HA 0.781 5.101 4.320 -0.000 0.000 0.320 166 A C 1.050 178.591 177.584 -0.071 0.000 1.217 166 A CA 0.703 52.746 52.037 0.011 0.000 0.840 166 A CB 0.402 19.390 19.000 -0.020 0.000 1.179 166 A HN 1.665 nan 8.150 nan 0.000 0.504 167 R N 1.334 121.718 120.500 -0.193 0.000 3.322 167 R HA -0.235 4.105 4.340 -0.000 0.000 0.253 167 R C 0.853 177.088 176.300 -0.107 0.000 0.987 167 R CA 0.771 56.476 56.100 -0.659 0.000 0.666 167 R CB -2.213 27.418 30.300 -1.114 0.000 1.072 167 R HN 2.309 nan 8.270 nan 0.000 0.447 168 A N -0.208 122.764 122.820 0.253 0.000 2.899 168 A HA -0.276 4.044 4.320 -0.000 0.000 0.257 168 A C 1.214 179.019 177.584 0.370 0.000 1.335 168 A CA 1.813 54.129 52.037 0.466 0.000 0.924 168 A CB -1.303 17.978 19.000 0.469 0.000 1.105 168 A HN 0.790 nan 8.150 nan 0.000 0.765 169 D N -1.263 119.274 120.400 0.228 0.000 2.355 169 D HA 0.328 4.968 4.640 -0.000 0.000 0.218 169 D C 1.610 178.048 176.300 0.230 0.000 1.004 169 D CA 1.120 55.225 54.000 0.175 0.000 0.880 169 D CB -0.906 39.941 40.800 0.078 0.000 0.911 169 D HN 1.800 nan 8.370 nan 0.000 0.528 170 G N 0.041 109.022 108.800 0.302 0.000 2.205 170 G HA2 -0.380 3.579 3.960 -0.000 0.000 0.269 170 G HA3 -0.380 3.579 3.960 -0.000 0.000 0.269 170 G C 1.105 176.050 174.900 0.074 0.000 0.977 170 G CA 1.627 46.857 45.100 0.216 0.000 0.652 170 G HN 0.722 nan 8.290 nan 0.000 0.539 171 T N -3.969 110.624 114.554 0.066 0.000 2.966 171 T HA 0.514 4.864 4.350 -0.000 0.000 0.254 171 T C 1.125 175.835 174.700 0.016 0.000 0.961 171 T CA 1.039 63.156 62.100 0.027 0.000 0.915 171 T CB 0.484 69.370 68.868 0.031 0.000 1.186 171 T HN 0.419 nan 8.240 nan 0.000 0.505 172 S N 2.256 117.970 115.700 0.024 0.000 2.603 172 S HA 0.538 5.008 4.470 -0.000 0.000 0.268 172 S C -0.247 174.356 174.600 0.004 0.000 1.317 172 S CA -0.767 57.441 58.200 0.013 0.000 1.012 172 S CB 0.747 63.954 63.200 0.011 0.000 0.926 172 S HN 0.763 nan 8.310 nan 0.000 0.539 173 K N 0.581 120.976 120.400 -0.009 0.000 2.469 173 K HA 0.634 4.954 4.320 -0.000 0.000 0.254 173 K C -3.281 173.277 176.600 -0.070 0.000 0.939 173 K CA -2.065 54.200 56.287 -0.037 0.000 0.812 173 K CB 1.474 33.953 32.500 -0.036 0.000 1.301 173 K HN 0.259 nan 8.250 nan 0.000 0.433 174 P HA 0.050 nan 4.420 nan 0.000 0.276 174 P C -0.870 176.358 177.300 -0.120 0.000 1.261 174 P CA -0.537 62.466 63.100 -0.161 0.000 0.800 174 P CB 1.347 32.874 31.700 -0.288 0.000 1.066 175 S N 0.227 115.877 115.700 -0.083 0.000 2.552 175 S HA 0.390 4.860 4.470 -0.000 0.000 0.314 175 S C -1.039 173.557 174.600 -0.007 0.000 1.099 175 S CA -0.570 57.624 58.200 -0.008 0.000 1.070 175 S CB -0.227 63.027 63.200 0.089 0.000 0.998 175 S HN 0.189 nan 8.310 nan 0.000 0.474 176 Y N 5.419 125.745 120.300 0.043 0.000 2.537 176 Y HA 0.378 4.928 4.550 -0.000 0.000 0.339 176 Y C 0.649 176.518 175.900 -0.052 0.000 1.066 176 Y CA -0.064 58.042 58.100 0.010 0.000 1.357 176 Y CB 0.108 38.584 38.460 0.026 0.000 1.175 176 Y HN 0.630 nan 8.280 nan 0.000 0.525 177 I N 0.230 120.868 120.570 0.112 0.000 3.264 177 I HA 0.727 4.896 4.170 -0.000 0.000 0.315 177 I C -1.075 175.039 176.117 -0.005 0.000 1.154 177 I CA -1.143 60.127 61.300 -0.050 0.000 0.962 177 I CB 2.721 40.684 38.000 -0.061 0.000 1.265 177 I HN 0.347 nan 8.210 nan 0.000 0.463 178 N N -0.416 118.207 118.700 -0.129 0.000 2.610 178 N HA 0.577 5.317 4.740 -0.000 0.000 0.264 178 N C -0.504 174.901 175.510 -0.176 0.000 1.348 178 N CA 0.251 53.274 53.050 -0.044 0.000 0.819 178 N CB 2.520 41.037 38.487 0.050 0.000 1.521 178 N HN 0.970 nan 8.380 nan 0.000 0.497 179 T N -2.411 112.070 114.554 -0.120 0.000 3.400 179 T HA 0.371 4.721 4.350 -0.000 0.000 0.228 179 T C 0.424 174.915 174.700 -0.349 0.000 0.992 179 T CA -0.006 61.900 62.100 -0.323 0.000 1.222 179 T CB -0.528 68.031 68.868 -0.516 0.000 1.236 179 T HN 0.196 nan 8.240 nan 0.000 0.357 180 F N 3.189 123.119 119.950 -0.033 0.000 2.608 180 F HA 0.392 4.919 4.527 -0.000 0.000 0.380 180 F C 1.699 177.322 175.800 -0.294 0.000 1.083 180 F CA 0.126 58.038 58.000 -0.148 0.000 1.266 180 F CB 0.331 39.249 39.000 -0.137 0.000 1.076 180 F HN 0.292 nan 8.300 nan 0.000 0.574 181 Q N 1.549 121.220 119.800 -0.215 0.000 1.812 181 Q HA 0.092 4.432 4.340 -0.000 0.000 0.196 181 Q C 0.380 176.125 176.000 -0.426 0.000 0.679 181 Q CA 0.087 55.629 55.803 -0.435 0.000 0.793 181 Q CB 0.487 28.567 28.738 -1.097 0.000 1.215 181 Q HN 0.645 nan 8.270 nan 0.000 0.412 182 R N 1.213 121.441 120.500 -0.454 0.000 3.585 182 R HA 0.493 4.832 4.340 -0.000 0.000 0.324 182 R C 0.294 176.298 176.300 -0.493 0.000 1.372 182 R CA 0.409 55.921 56.100 -0.980 0.000 1.291 182 R CB 0.702 30.515 30.300 -0.811 0.000 1.470 182 R HN 0.225 nan 8.270 nan 0.000 0.633 183 G N 1.625 110.332 108.800 -0.153 0.000 2.795 183 G HA2 -0.324 3.635 3.960 -0.000 0.000 0.664 183 G HA3 -0.324 3.635 3.960 -0.000 0.000 0.664 183 G C 0.653 175.546 174.900 -0.010 0.000 1.381 183 G CA -0.098 45.032 45.100 0.049 0.000 0.853 183 G HN 0.597 nan 8.290 nan 0.000 0.545 184 E N -0.825 119.359 120.200 -0.028 0.000 2.331 184 E HA -0.161 4.189 4.350 -0.000 0.000 0.199 184 E C 1.663 178.261 176.600 -0.003 0.000 1.008 184 E CA 1.574 57.935 56.400 -0.065 0.000 0.843 184 E CB 0.031 29.650 29.700 -0.135 0.000 0.761 184 E HN 0.380 nan 8.360 nan 0.000 0.507 185 Q N 0.685 120.505 119.800 0.033 0.000 2.319 185 Q HA 0.099 4.439 4.340 -0.000 0.000 0.202 185 Q C -0.179 175.874 176.000 0.088 0.000 0.896 185 Q CA 0.207 56.048 55.803 0.063 0.000 0.942 185 Q CB 0.691 29.469 28.738 0.066 0.000 1.083 185 Q HN 0.427 nan 8.270 nan 0.000 0.510 186 E N 1.825 122.071 120.200 0.077 0.000 1.941 186 E HA 0.133 4.483 4.350 -0.000 0.000 0.275 186 E C -0.270 176.448 176.600 0.197 0.000 1.113 186 E CA -0.207 56.272 56.400 0.131 0.000 0.878 186 E CB 0.487 30.246 29.700 0.100 0.000 1.070 186 E HN 0.111 nan 8.360 nan 0.000 0.399 187 S N 2.586 118.421 115.700 0.225 0.000 2.640 187 S HA 0.087 4.557 4.470 -0.000 0.000 0.262 187 S C 1.245 176.079 174.600 0.390 0.000 1.232 187 S CA -0.289 58.069 58.200 0.264 0.000 0.988 187 S CB 1.199 64.582 63.200 0.304 0.000 1.034 187 S HN 0.457 nan 8.310 nan 0.000 0.569 188 T N 0.229 114.964 114.554 0.301 0.000 2.849 188 T HA -0.086 4.263 4.350 -0.000 0.000 0.270 188 T C 0.903 175.552 174.700 -0.084 0.000 1.066 188 T CA 1.636 63.771 62.100 0.059 0.000 1.130 188 T CB -0.493 68.256 68.868 -0.198 0.000 0.864 188 T HN 0.730 nan 8.240 nan 0.000 0.481 189 W N 1.662 123.021 121.300 0.098 0.000 2.905 189 W HA 0.192 4.852 4.660 -0.000 0.000 0.251 189 W C 1.637 178.312 176.519 0.260 0.000 1.305 189 W CA -0.094 57.296 57.345 0.075 0.000 1.465 189 W CB -0.058 29.305 29.460 -0.160 0.000 1.122 189 W HN 0.318 nan 8.180 nan 0.000 0.659 190 E N -0.347 120.073 120.200 0.368 0.000 2.558 190 E HA 0.045 4.395 4.350 -0.000 0.000 0.205 190 E C 0.864 177.584 176.600 0.200 0.000 1.006 190 E CA 0.007 56.579 56.400 0.287 0.000 0.961 190 E CB 0.224 30.072 29.700 0.247 0.000 1.044 190 E HN -0.008 nan 8.360 nan 0.000 0.465 191 T N -1.570 113.064 114.554 0.132 0.000 2.881 191 T HA 0.547 4.897 4.350 -0.000 0.000 0.278 191 T C 0.239 174.962 174.700 0.038 0.000 0.982 191 T CA -0.653 61.462 62.100 0.025 0.000 0.989 191 T CB 1.226 69.981 68.868 -0.189 0.000 1.058 191 T HN -0.025 nan 8.240 nan 0.000 0.529 192 I N 1.953 122.551 120.570 0.046 0.000 2.495 192 I HA 0.309 4.479 4.170 -0.000 0.000 0.277 192 I C -2.565 173.530 176.117 -0.037 0.000 1.045 192 I CA -2.579 58.764 61.300 0.072 0.000 1.135 192 I CB 1.851 39.957 38.000 0.178 0.000 1.241 192 I HN 0.427 nan 8.210 nan 0.000 0.469 193 P HA -0.060 nan 4.420 nan 0.000 0.261 193 P C -0.941 176.043 177.300 -0.526 0.000 1.173 193 P CA 0.325 63.173 63.100 -0.419 0.000 0.760 193 P CB 0.369 31.592 31.700 -0.794 0.000 0.783 194 Q N 4.640 124.040 119.800 -0.666 0.000 2.456 194 Q HA 0.561 4.901 4.340 -0.000 0.000 0.283 194 Q C -3.156 172.213 176.000 -1.050 0.000 1.084 194 Q CA -2.550 52.559 55.803 -1.155 0.000 0.801 194 Q CB 2.262 30.586 28.738 -0.690 0.000 1.434 194 Q HN 0.154 nan 8.270 nan 0.000 0.419 195 P HA 0.230 nan 4.420 nan 0.000 0.284 195 P C 0.264 177.361 177.300 -0.338 0.000 1.253 195 P CA -0.286 62.343 63.100 -0.785 0.000 0.800 195 P CB 1.334 32.599 31.700 -0.724 0.000 0.961 196 C N 1.040 120.207 119.300 -0.221 0.000 2.435 196 C HA -0.026 4.434 4.460 -0.000 0.000 0.279 196 C C 1.197 176.088 174.990 -0.164 0.000 1.321 196 C CA 0.059 58.892 59.018 -0.308 0.000 1.752 196 C CB -0.976 26.457 27.740 -0.511 0.000 1.959 196 C HN 0.589 nan 8.230 nan 0.000 0.500 197 W N 2.789 123.997 121.300 -0.154 0.000 2.288 197 W HA 0.342 5.002 4.660 -0.000 0.000 0.325 197 W C -1.081 175.460 176.519 0.037 0.000 1.019 197 W CA -0.064 57.269 57.345 -0.020 0.000 1.403 197 W CB 0.146 29.631 29.460 0.041 0.000 1.226 197 W HN 0.177 nan 8.180 nan 0.000 0.391 198 D N 4.129 124.506 120.400 -0.038 0.000 2.427 198 D HA 0.114 4.754 4.640 -0.000 0.000 0.226 198 D C 0.072 176.372 176.300 0.000 0.000 1.076 198 D CA 0.116 54.177 54.000 0.102 0.000 0.849 198 D CB 0.939 41.851 40.800 0.187 0.000 1.052 198 D HN 0.478 nan 8.370 nan 0.000 0.515 199 E N 2.085 122.337 120.200 0.087 0.000 2.499 199 E HA 0.018 4.368 4.350 -0.000 0.000 0.199 199 E C -0.192 176.395 176.600 -0.022 0.000 1.016 199 E CA -0.358 55.999 56.400 -0.071 0.000 0.933 199 E CB 0.186 29.938 29.700 0.086 0.000 1.050 199 E HN 0.457 nan 8.360 nan 0.000 0.462 200 H N -1.167 117.979 119.070 0.126 0.000 3.080 200 H HA -0.149 4.407 4.556 -0.000 0.000 0.254 200 H C 1.088 176.416 175.328 0.001 0.000 1.179 200 H CA 0.765 56.867 56.048 0.090 0.000 1.144 200 H CB -1.239 28.568 29.762 0.075 0.000 1.261 200 H HN 0.135 nan 8.280 nan 0.000 0.333 201 K N -0.247 120.195 120.400 0.069 0.000 2.296 201 K HA 0.155 4.475 4.320 -0.000 0.000 0.200 201 K C 0.501 176.822 176.600 -0.466 0.000 1.048 201 K CA 0.709 56.834 56.287 -0.269 0.000 0.966 201 K CB 0.333 32.554 32.500 -0.465 0.000 0.754 201 K HN 0.164 nan 8.250 nan 0.000 0.466 202 F N -0.688 119.418 119.950 0.261 0.000 2.593 202 F HA 0.514 5.041 4.527 -0.000 0.000 0.320 202 F C 1.263 177.149 175.800 0.143 0.000 1.060 202 F CA -0.185 57.994 58.000 0.297 0.000 0.940 202 F CB 1.690 41.053 39.000 0.604 0.000 1.268 202 F HN 0.223 nan 8.300 nan 0.000 0.475 203 G N 0.627 109.501 108.800 0.122 0.000 2.603 203 G HA2 0.140 4.100 3.960 -0.000 0.000 0.245 203 G HA3 0.140 4.100 3.960 -0.000 0.000 0.245 203 G C 0.170 174.829 174.900 -0.402 0.000 1.195 203 G CA -0.321 44.460 45.100 -0.531 0.000 0.953 203 G HN 1.286 nan 8.290 nan 0.000 0.566 204 G N -1.809 106.686 108.800 -0.509 0.000 2.702 204 G HA2 0.526 4.486 3.960 -0.000 0.000 0.254 204 G HA3 0.526 4.486 3.960 -0.000 0.000 0.254 204 G C 0.834 175.426 174.900 -0.513 0.000 1.380 204 G CA 1.038 45.700 45.100 -0.731 0.000 1.042 204 G HN 0.856 nan 8.290 nan 0.000 0.557 205 Q N -1.646 117.773 119.800 -0.636 0.000 2.152 205 Q HA -0.131 4.209 4.340 -0.000 0.000 0.206 205 Q C 0.326 175.829 176.000 -0.828 0.000 0.985 205 Q CA 1.493 56.868 55.803 -0.713 0.000 0.863 205 Q CB -0.105 28.091 28.738 -0.904 0.000 0.904 205 Q HN 0.526 nan 8.270 nan 0.000 0.422 206 Y N -0.709 119.381 120.300 -0.350 0.000 2.669 206 Y HA 0.355 4.905 4.550 -0.000 0.000 0.302 206 Y C 0.851 176.475 175.900 -0.461 0.000 1.000 206 Y CA 0.034 57.726 58.100 -0.679 0.000 1.222 206 Y CB 0.596 38.768 38.460 -0.481 0.000 1.209 206 Y HN 0.259 nan 8.280 nan 0.000 0.571 207 G N 0.663 109.407 108.800 -0.094 0.000 2.556 207 G HA2 -0.358 3.602 3.960 -0.000 0.000 0.283 207 G HA3 -0.358 3.602 3.960 -0.000 0.000 0.283 207 G C 0.327 175.280 174.900 0.090 0.000 1.177 207 G CA 0.662 45.849 45.100 0.146 0.000 0.978 207 G HN 0.251 nan 8.290 nan 0.000 0.554 208 F N 1.144 121.237 119.950 0.239 0.000 2.682 208 F HA 0.428 4.955 4.527 -0.000 0.000 0.308 208 F C 2.439 178.233 175.800 -0.011 0.000 1.093 208 F CA 0.251 58.343 58.000 0.152 0.000 1.244 208 F CB 0.006 39.089 39.000 0.137 0.000 1.052 208 F HN 0.241 nan 8.300 nan 0.000 0.573 209 L N 0.581 121.972 121.223 0.280 0.000 2.013 209 L HA -0.254 4.086 4.340 -0.000 0.000 0.212 209 L C 1.838 178.758 176.870 0.084 0.000 1.073 209 L CA 1.758 56.726 54.840 0.214 0.000 0.753 209 L CB -0.658 41.530 42.059 0.215 0.000 0.890 209 L HN 0.187 nan 8.230 nan 0.000 0.432 210 D N -0.347 120.110 120.400 0.096 0.000 2.338 210 D HA -0.068 4.572 4.640 -0.000 0.000 0.239 210 D C 1.769 177.996 176.300 -0.122 0.000 1.095 210 D CA 0.447 54.488 54.000 0.069 0.000 0.888 210 D CB -0.222 40.697 40.800 0.200 0.000 0.899 210 D HN 0.361 nan 8.370 nan 0.000 0.525 211 L N -1.298 119.628 121.223 -0.495 0.000 2.416 211 L HA 0.116 4.455 4.340 -0.000 0.000 0.216 211 L C 1.182 177.699 176.870 -0.589 0.000 1.098 211 L CA 0.442 54.758 54.840 -0.875 0.000 0.840 211 L CB -0.043 41.120 42.059 -1.493 0.000 0.981 211 L HN -0.047 nan 8.230 nan 0.000 0.462 212 F N -1.880 118.110 119.950 0.067 0.000 2.557 212 F HA 0.201 4.728 4.527 -0.000 0.000 0.278 212 F C 0.979 176.884 175.800 0.175 0.000 1.051 212 F CA -0.208 57.876 58.000 0.140 0.000 1.357 212 F CB -0.244 38.796 39.000 0.067 0.000 1.104 212 F HN -0.291 nan 8.300 nan 0.000 0.654 213 T N 1.209 115.911 114.554 0.246 0.000 2.863 213 T HA 0.457 4.807 4.350 -0.000 0.000 0.285 213 T C -0.922 173.821 174.700 0.072 0.000 1.009 213 T CA -0.767 61.416 62.100 0.137 0.000 0.989 213 T CB 2.555 71.471 68.868 0.080 0.000 1.004 213 T HN -0.076 nan 8.240 nan 0.000 0.455 214 K N 2.284 122.710 120.400 0.042 0.000 2.426 214 K HA 0.555 4.875 4.320 -0.000 0.000 0.254 214 K C -1.584 175.007 176.600 -0.015 0.000 0.936 214 K CA -0.586 55.711 56.287 0.017 0.000 0.801 214 K CB 1.447 33.967 32.500 0.033 0.000 1.139 214 K HN 0.638 nan 8.250 nan 0.000 0.424 215 D N 1.169 121.544 120.400 -0.041 0.000 2.566 215 D HA 0.319 4.958 4.640 -0.000 0.000 0.254 215 D C 0.572 176.835 176.300 -0.061 0.000 1.090 215 D CA -0.447 53.516 54.000 -0.061 0.000 1.034 215 D CB 2.038 42.781 40.800 -0.096 0.000 1.434 215 D HN 0.419 nan 8.370 nan 0.000 0.509 216 T N -0.438 114.079 114.554 -0.062 0.000 2.708 216 T HA 0.148 4.498 4.350 -0.000 0.000 0.266 216 T C 1.150 175.810 174.700 -0.068 0.000 1.037 216 T CA 1.178 63.245 62.100 -0.054 0.000 1.146 216 T CB -0.501 68.338 68.868 -0.048 0.000 0.865 216 T HN 0.457 nan 8.240 nan 0.000 0.435 217 G N 0.870 109.617 108.800 -0.089 0.000 2.508 217 G HA2 0.407 4.367 3.960 -0.000 0.000 0.278 217 G HA3 0.407 4.367 3.960 -0.000 0.000 0.278 217 G C -0.412 174.399 174.900 -0.148 0.000 1.389 217 G CA -0.591 44.449 45.100 -0.100 0.000 1.050 217 G HN 0.248 nan 8.290 nan 0.000 0.522 218 T N 2.036 116.491 114.554 -0.166 0.000 2.832 218 T HA 0.412 4.762 4.350 -0.000 0.000 0.296 218 T C -2.193 172.339 174.700 -0.280 0.000 0.968 218 T CA -0.415 61.506 62.100 -0.298 0.000 1.107 218 T CB 1.255 70.000 68.868 -0.205 0.000 0.916 218 T HN 0.194 nan 8.240 nan 0.000 0.517 219 P HA 0.322 nan 4.420 nan 0.000 0.263 219 P C -0.813 176.533 177.300 0.077 0.000 1.195 219 P CA -0.203 62.790 63.100 -0.180 0.000 0.762 219 P CB 0.292 31.846 31.700 -0.243 0.000 0.799 220 A N 3.756 126.673 122.820 0.161 0.000 2.293 220 A HA 0.324 4.644 4.320 -0.000 0.000 0.302 220 A C 0.056 177.797 177.584 0.261 0.000 1.119 220 A CA -0.683 51.505 52.037 0.251 0.000 0.823 220 A CB 0.384 19.567 19.000 0.305 0.000 1.097 220 A HN 0.454 nan 8.150 nan 0.000 0.491 221 K N 1.151 121.554 120.400 0.005 0.000 2.412 221 K HA 0.266 4.586 4.320 -0.000 0.000 0.281 221 K C -0.041 176.478 176.600 -0.135 0.000 1.027 221 K CA 0.431 56.572 56.287 -0.243 0.000 0.989 221 K CB 0.228 32.504 32.500 -0.374 0.000 0.935 221 K HN 0.827 nan 8.250 nan 0.000 0.475 222 Q N 1.828 121.514 119.800 -0.190 0.000 2.575 222 Q HA 0.477 4.817 4.340 -0.000 0.000 0.290 222 Q C -1.158 174.612 176.000 -0.382 0.000 0.963 222 Q CA -1.100 54.512 55.803 -0.319 0.000 0.783 222 Q CB 0.976 29.693 28.738 -0.035 0.000 1.467 222 Q HN 0.471 nan 8.270 nan 0.000 0.402 223 F N -0.872 118.794 119.950 -0.473 0.000 2.556 223 F HA 0.897 5.424 4.527 -0.000 0.000 0.327 223 F C -1.033 174.466 175.800 -0.501 0.000 1.059 223 F CA -0.823 56.874 58.000 -0.504 0.000 0.953 223 F CB 1.803 40.544 39.000 -0.431 0.000 1.227 223 F HN 0.617 nan 8.300 nan 0.000 0.478 224 K N 1.397 121.416 120.400 -0.635 0.000 2.572 224 K HA 0.430 4.750 4.320 -0.000 0.000 0.263 224 K C -2.520 173.402 176.600 -1.129 0.000 0.932 224 K CA -0.674 55.217 56.287 -0.661 0.000 0.838 224 K CB 1.647 34.084 32.500 -0.105 0.000 1.366 224 K HN 0.897 nan 8.250 nan 0.000 0.425 225 Y N -0.172 119.728 120.300 -0.666 0.000 2.576 225 Y HA 0.572 5.122 4.550 -0.000 0.000 0.346 225 Y C -0.244 175.469 175.900 -0.313 0.000 1.018 225 Y CA -0.764 56.935 58.100 -0.669 0.000 1.050 225 Y CB 2.967 40.626 38.460 -1.335 0.000 1.280 225 Y HN 0.586 nan 8.280 nan 0.000 0.474 226 T N 2.115 116.852 114.554 0.305 0.000 2.879 226 T HA 0.232 4.582 4.350 -0.000 0.000 0.290 226 T C -0.945 173.858 174.700 0.172 0.000 0.993 226 T CA -0.990 61.227 62.100 0.194 0.000 0.975 226 T CB 0.961 69.925 68.868 0.160 0.000 0.981 226 T HN 0.569 nan 8.240 nan 0.000 0.439 227 N N 1.691 120.406 118.700 0.024 0.000 2.508 227 N HA 0.552 5.292 4.740 -0.000 0.000 0.285 227 N C -0.911 174.580 175.510 -0.032 0.000 1.144 227 N CA -0.485 52.509 53.050 -0.094 0.000 0.978 227 N CB 1.410 39.487 38.487 -0.684 0.000 1.180 227 N HN 0.699 nan 8.380 nan 0.000 0.484 228 A N 3.876 126.683 122.820 -0.022 0.000 2.508 228 A HA 0.428 4.748 4.320 -0.000 0.000 0.336 228 A C -1.801 175.713 177.584 -0.115 0.000 1.360 228 A CA -1.468 50.507 52.037 -0.103 0.000 0.841 228 A CB 1.047 19.978 19.000 -0.115 0.000 1.136 228 A HN 0.535 nan 8.150 nan 0.000 0.489 229 P HA -0.246 nan 4.420 nan 0.000 0.217 229 P C 1.126 178.356 177.300 -0.118 0.000 1.151 229 P CA 1.867 65.001 63.100 0.056 0.000 0.849 229 P CB 0.215 32.042 31.700 0.212 0.000 0.787 230 D N -0.533 119.557 120.400 -0.517 0.000 2.178 230 D HA -0.130 4.509 4.640 -0.000 0.000 0.202 230 D C 1.741 177.829 176.300 -0.353 0.000 0.974 230 D CA 1.549 55.215 54.000 -0.557 0.000 0.841 230 D CB -0.925 39.192 40.800 -1.139 0.000 0.953 230 D HN 0.132 nan 8.370 nan 0.000 0.478 231 A N 1.217 123.848 122.820 -0.315 0.000 1.855 231 A HA -0.171 4.149 4.320 -0.000 0.000 0.215 231 A C 1.897 179.425 177.584 -0.093 0.000 1.191 231 A CA 1.841 53.770 52.037 -0.181 0.000 0.613 231 A CB -0.618 18.314 19.000 -0.113 0.000 0.829 231 A HN 0.093 nan 8.150 nan 0.000 0.442 232 D N 0.058 120.442 120.400 -0.026 0.000 2.144 232 D HA -0.004 4.635 4.640 -0.000 0.000 0.199 232 D C 2.133 178.474 176.300 0.068 0.000 0.984 232 D CA 1.476 55.513 54.000 0.062 0.000 0.834 232 D CB -0.268 40.625 40.800 0.154 0.000 0.955 232 D HN 0.429 nan 8.370 nan 0.000 0.465 233 A N 0.414 123.258 122.820 0.041 0.000 1.930 233 A HA -0.159 4.161 4.320 -0.000 0.000 0.217 233 A C 2.128 179.687 177.584 -0.042 0.000 1.175 233 A CA 1.310 53.363 52.037 0.027 0.000 0.627 233 A CB -0.448 18.595 19.000 0.072 0.000 0.815 233 A HN 0.109 nan 8.150 nan 0.000 0.443 234 R N -0.401 120.034 120.500 -0.109 0.000 2.115 234 R HA -0.042 4.298 4.340 -0.000 0.000 0.230 234 R C 2.203 178.417 176.300 -0.143 0.000 1.111 234 R CA 1.184 57.157 56.100 -0.211 0.000 0.976 234 R CB -0.328 29.782 30.300 -0.315 0.000 0.870 234 R HN 0.444 nan 8.270 nan 0.000 0.445 235 A N 0.221 123.017 122.820 -0.040 0.000 1.902 235 A HA -0.096 4.224 4.320 -0.000 0.000 0.217 235 A C 2.185 179.915 177.584 0.243 0.000 1.181 235 A CA 1.467 53.543 52.037 0.065 0.000 0.623 235 A CB -0.435 18.586 19.000 0.035 0.000 0.818 235 A HN 0.210 nan 8.150 nan 0.000 0.443 236 V N 0.010 120.027 119.914 0.171 0.000 2.307 236 V HA -0.308 3.812 4.120 -0.000 0.000 0.245 236 V C 2.719 178.837 176.094 0.040 0.000 1.045 236 V CA 2.256 64.641 62.300 0.141 0.000 1.024 236 V CB -0.830 30.978 31.823 -0.025 0.000 0.651 236 V HN 0.781 nan 8.190 nan 0.000 0.449 237 Q N 0.138 119.938 119.800 -0.000 0.000 2.045 237 Q HA -0.262 4.078 4.340 -0.000 0.000 0.206 237 Q C 2.232 178.284 176.000 0.087 0.000 0.991 237 Q CA 2.381 58.218 55.803 0.058 0.000 0.851 237 Q CB -0.315 28.385 28.738 -0.064 0.000 0.911 237 Q HN 0.619 nan 8.270 nan 0.000 0.418 238 A N -0.201 122.614 122.820 -0.008 0.000 1.930 238 A HA -0.138 4.181 4.320 -0.000 0.000 0.217 238 A C 2.164 179.949 177.584 0.335 0.000 1.175 238 A CA 1.814 53.926 52.037 0.126 0.000 0.627 238 A CB -0.757 18.336 19.000 0.155 0.000 0.815 238 A HN 0.518 nan 8.150 nan 0.000 0.443 239 T N -1.621 113.199 114.554 0.444 0.000 2.904 239 T HA -0.112 4.238 4.350 -0.000 0.000 0.267 239 T C 1.732 176.608 174.700 0.294 0.000 1.059 239 T CA 1.407 63.861 62.100 0.589 0.000 1.137 239 T CB -0.384 68.971 68.868 0.812 0.000 0.879 239 T HN 0.595 nan 8.240 nan 0.000 0.467 240 Y N 0.501 120.735 120.300 -0.109 0.000 2.145 240 Y HA -0.174 4.376 4.550 -0.000 0.000 0.286 240 Y C 1.910 177.534 175.900 -0.459 0.000 1.145 240 Y CA 0.997 58.799 58.100 -0.497 0.000 1.148 240 Y CB -0.547 37.420 38.460 -0.822 0.000 0.981 240 Y HN 0.247 nan 8.280 nan 0.000 0.507 241 W N 0.032 121.101 121.300 -0.385 0.000 2.363 241 W HA -0.115 4.545 4.660 -0.000 0.000 0.296 241 W C 2.719 178.641 176.519 -0.995 0.000 1.212 241 W CA 1.504 58.259 57.345 -0.984 0.000 1.260 241 W CB -0.687 28.125 29.460 -1.081 0.000 1.131 241 W HN 0.155 nan 8.180 nan 0.000 0.530 242 A N 0.196 122.837 122.820 -0.298 0.000 1.908 242 A HA -0.289 4.031 4.320 -0.000 0.000 0.218 242 A C 1.597 179.041 177.584 -0.234 0.000 1.181 242 A CA 2.299 54.201 52.037 -0.224 0.000 0.627 242 A CB -1.067 17.347 19.000 -0.977 0.000 0.818 242 A HN 0.333 nan 8.150 nan 0.000 0.445 243 D N -1.244 118.997 120.400 -0.264 0.000 2.097 243 D HA -0.163 4.477 4.640 -0.000 0.000 0.195 243 D C 2.147 178.273 176.300 -0.290 0.000 0.989 243 D CA 1.454 55.313 54.000 -0.235 0.000 0.827 243 D CB -0.070 40.686 40.800 -0.074 0.000 0.966 243 D HN 0.345 nan 8.370 nan 0.000 0.456 244 Q N -0.474 119.052 119.800 -0.457 0.000 2.050 244 Q HA -0.138 4.202 4.340 -0.000 0.000 0.202 244 Q C 2.175 178.136 176.000 -0.065 0.000 0.980 244 Q CA 1.027 56.609 55.803 -0.369 0.000 0.840 244 Q CB -0.549 27.831 28.738 -0.598 0.000 0.898 244 Q HN 0.582 nan 8.270 nan 0.000 0.424 245 W N 0.202 121.505 121.300 0.006 0.000 2.467 245 W HA 0.107 4.767 4.660 -0.000 0.000 0.275 245 W C 2.235 178.767 176.519 0.023 0.000 1.239 245 W CA 0.561 57.950 57.345 0.073 0.000 1.266 245 W CB -0.943 28.612 29.460 0.158 0.000 1.112 245 W HN 0.153 nan 8.180 nan 0.000 0.576 246 A N 0.842 123.609 122.820 -0.088 0.000 1.872 246 A HA -0.172 4.147 4.320 -0.000 0.000 0.214 246 A C 2.046 179.488 177.584 -0.236 0.000 1.187 246 A CA 1.609 53.285 52.037 -0.601 0.000 0.614 246 A CB -0.625 17.799 19.000 -0.960 0.000 0.826 246 A HN 0.215 nan 8.150 nan 0.000 0.442 247 K N -0.019 120.289 120.400 -0.153 0.000 2.148 247 K HA -0.114 4.206 4.320 -0.000 0.000 0.204 247 K C 1.636 178.223 176.600 -0.022 0.000 1.050 247 K CA 1.359 57.593 56.287 -0.089 0.000 0.942 247 K CB -0.131 32.316 32.500 -0.087 0.000 0.724 247 K HN 0.594 nan 8.250 nan 0.000 0.446 248 E N 0.617 120.837 120.200 0.033 0.000 2.409 248 E HA -0.163 4.186 4.350 -0.000 0.000 0.198 248 E C 0.902 177.534 176.600 0.053 0.000 1.024 248 E CA 0.756 57.195 56.400 0.065 0.000 0.861 248 E CB 0.151 29.928 29.700 0.130 0.000 0.788 248 E HN 0.374 nan 8.360 nan 0.000 0.521 249 Q N -0.909 118.918 119.800 0.045 0.000 2.135 249 Q HA 0.191 4.531 4.340 -0.000 0.000 0.222 249 Q C 0.525 176.538 176.000 0.021 0.000 0.808 249 Q CA 0.186 56.019 55.803 0.050 0.000 1.049 249 Q CB 1.593 30.396 28.738 0.109 0.000 1.168 249 Q HN 0.287 nan 8.270 nan 0.000 0.483 250 G N 1.665 110.460 108.800 -0.009 0.000 2.179 250 G HA2 -0.249 3.711 3.960 -0.000 0.000 0.257 250 G HA3 -0.249 3.711 3.960 -0.000 0.000 0.257 250 G C 0.019 174.895 174.900 -0.040 0.000 1.010 250 G CA 0.361 45.449 45.100 -0.021 0.000 0.736 250 G HN 0.031 nan 8.290 nan 0.000 0.513 251 K N -0.251 120.098 120.400 -0.085 0.000 2.211 251 K HA 0.820 5.140 4.320 -0.000 0.000 0.237 251 K C -0.112 176.360 176.600 -0.214 0.000 1.002 251 K CA -0.438 55.769 56.287 -0.134 0.000 0.885 251 K CB 1.817 34.213 32.500 -0.173 0.000 1.136 251 K HN 0.316 nan 8.250 nan 0.000 0.448 252 S N -0.322 115.259 115.700 -0.198 0.000 2.541 252 S HA 0.474 4.944 4.470 -0.000 0.000 0.280 252 S C -0.649 173.859 174.600 -0.154 0.000 1.112 252 S CA -0.689 57.401 58.200 -0.183 0.000 0.925 252 S CB 0.979 64.112 63.200 -0.110 0.000 1.067 252 S HN 0.327 nan 8.310 nan 0.000 0.479 253 V N 2.246 122.075 119.914 -0.141 0.000 2.841 253 V HA 0.444 4.564 4.120 -0.000 0.000 0.363 253 V C 1.359 177.424 176.094 -0.048 0.000 1.330 253 V CA 0.309 62.601 62.300 -0.013 0.000 1.207 253 V CB -0.356 31.514 31.823 0.078 0.000 1.318 253 V HN 0.753 nan 8.190 nan 0.000 0.603 254 S N 1.521 117.162 115.700 -0.099 0.000 2.372 254 S HA -0.300 4.169 4.470 -0.000 0.000 0.227 254 S C 1.997 176.500 174.600 -0.163 0.000 1.044 254 S CA 2.990 61.104 58.200 -0.144 0.000 1.050 254 S CB -0.313 62.813 63.200 -0.123 0.000 0.901 254 S HN 0.831 nan 8.310 nan 0.000 0.447 255 T N 0.183 114.665 114.554 -0.121 0.000 2.833 255 T HA -0.020 4.330 4.350 -0.000 0.000 0.269 255 T C 1.938 176.493 174.700 -0.241 0.000 1.054 255 T CA 1.844 63.855 62.100 -0.148 0.000 1.135 255 T CB -0.523 68.291 68.868 -0.090 0.000 0.869 255 T HN 0.476 nan 8.240 nan 0.000 0.466 256 S N 0.242 115.807 115.700 -0.224 0.000 2.387 256 S HA -0.007 4.463 4.470 -0.000 0.000 0.226 256 S C 2.090 176.372 174.600 -0.529 0.000 1.026 256 S CA 0.830 58.743 58.200 -0.478 0.000 0.972 256 S CB -0.278 62.838 63.200 -0.140 0.000 0.814 256 S HN 0.373 nan 8.310 nan 0.000 0.477 257 V N 1.808 121.533 119.914 -0.315 0.000 2.407 257 V HA -0.157 3.963 4.120 -0.000 0.000 0.248 257 V C 2.588 178.391 176.094 -0.484 0.000 1.055 257 V CA 1.955 63.985 62.300 -0.450 0.000 1.049 257 V CB -1.403 30.063 31.823 -0.596 0.000 0.662 257 V HN 0.586 nan 8.190 nan 0.000 0.455 258 G N -0.297 108.267 108.800 -0.395 0.000 2.422 258 G HA2 -0.226 3.734 3.960 -0.000 0.000 0.218 258 G HA3 -0.226 3.734 3.960 -0.000 0.000 0.218 258 G C 1.657 176.352 174.900 -0.341 0.000 1.146 258 G CA 0.769 45.676 45.100 -0.320 0.000 0.769 258 G HN 0.497 nan 8.290 nan 0.000 0.547 259 K N 0.568 120.680 120.400 -0.479 0.000 2.062 259 K HA 0.144 4.464 4.320 -0.000 0.000 0.205 259 K C 2.955 179.332 176.600 -0.371 0.000 1.051 259 K CA 0.867 56.850 56.287 -0.506 0.000 0.941 259 K CB -0.205 31.840 32.500 -0.758 0.000 0.719 259 K HN 0.238 nan 8.250 nan 0.000 0.440 260 A N 1.203 123.719 122.820 -0.506 0.000 1.902 260 A HA -0.162 4.158 4.320 -0.000 0.000 0.217 260 A C 2.219 179.878 177.584 0.125 0.000 1.181 260 A CA 2.053 54.108 52.037 0.030 0.000 0.623 260 A CB -0.989 18.171 19.000 0.267 0.000 0.818 260 A HN 0.249 nan 8.150 nan 0.000 0.443 261 T N -0.572 113.979 114.554 -0.006 0.000 2.777 261 T HA -0.117 4.233 4.350 -0.000 0.000 0.266 261 T C 1.973 176.709 174.700 0.060 0.000 1.040 261 T CA 1.659 63.776 62.100 0.028 0.000 1.141 261 T CB -0.137 68.680 68.868 -0.086 0.000 0.868 261 T HN 0.626 nan 8.240 nan 0.000 0.444 262 K N 0.833 121.223 120.400 -0.017 0.000 2.057 262 K HA 0.013 4.332 4.320 -0.000 0.000 0.206 262 K C 2.416 179.127 176.600 0.185 0.000 1.050 262 K CA 1.107 57.343 56.287 -0.085 0.000 0.935 262 K CB -0.247 31.959 32.500 -0.490 0.000 0.715 262 K HN 0.264 nan 8.250 nan 0.000 0.439 263 M N 0.063 119.869 119.600 0.344 0.000 2.108 263 M HA -0.116 4.364 4.480 -0.000 0.000 0.261 263 M C 1.868 178.386 176.300 0.364 0.000 1.066 263 M CA 2.202 57.789 55.300 0.479 0.000 1.107 263 M CB -0.359 32.541 32.600 0.499 0.000 1.356 263 M HN 0.312 nan 8.290 nan 0.000 0.406 264 G N -0.500 108.457 108.800 0.261 0.000 2.471 264 G HA2 -0.230 3.730 3.960 -0.000 0.000 0.219 264 G HA3 -0.230 3.730 3.960 -0.000 0.000 0.219 264 G C 1.148 176.270 174.900 0.371 0.000 1.125 264 G CA 0.993 46.225 45.100 0.220 0.000 0.775 264 G HN 0.460 nan 8.290 nan 0.000 0.548 265 D N -0.170 120.387 120.400 0.262 0.000 2.103 265 D HA -0.067 4.573 4.640 -0.000 0.000 0.199 265 D C 1.953 178.252 176.300 -0.002 0.000 0.978 265 D CA 0.599 54.702 54.000 0.171 0.000 0.829 265 D CB -0.113 40.758 40.800 0.119 0.000 0.981 265 D HN 0.374 nan 8.370 nan 0.000 0.464 266 Y N 0.183 120.531 120.300 0.080 0.000 2.373 266 Y HA -0.053 4.496 4.550 -0.000 0.000 0.293 266 Y C 2.041 177.891 175.900 -0.083 0.000 1.129 266 Y CA 0.258 58.360 58.100 0.003 0.000 1.226 266 Y CB -0.211 38.278 38.460 0.048 0.000 1.000 266 Y HN -0.000 nan 8.280 nan 0.000 0.549 267 L N 0.706 122.055 121.223 0.210 0.000 2.349 267 L HA -0.170 4.170 4.340 -0.000 0.000 0.220 267 L C 1.940 178.661 176.870 -0.248 0.000 1.130 267 L CA 1.434 56.385 54.840 0.186 0.000 0.791 267 L CB -0.463 41.845 42.059 0.414 0.000 0.918 267 L HN 0.074 nan 8.230 nan 0.000 0.444 268 R N -2.097 118.105 120.500 -0.497 0.000 2.241 268 R HA -0.186 4.153 4.340 -0.000 0.000 0.224 268 R C 1.769 177.636 176.300 -0.723 0.000 1.101 268 R CA 1.107 56.505 56.100 -1.171 0.000 0.995 268 R CB -0.411 29.436 30.300 -0.756 0.000 0.870 268 R HN 0.375 nan 8.270 nan 0.000 0.463 269 Y N 0.645 120.655 120.300 -0.483 0.000 2.403 269 Y HA -0.186 4.364 4.550 -0.000 0.000 0.291 269 Y C 2.559 178.395 175.900 -0.107 0.000 1.143 269 Y CA 1.535 59.448 58.100 -0.312 0.000 1.257 269 Y CB -0.098 37.927 38.460 -0.725 0.000 0.984 269 Y HN 0.109 nan 8.280 nan 0.000 0.550 270 S N -1.245 114.458 115.700 0.005 0.000 2.555 270 S HA -0.098 4.372 4.470 -0.000 0.000 0.230 270 S C 1.475 176.202 174.600 0.211 0.000 0.978 270 S CA 0.391 58.716 58.200 0.208 0.000 0.934 270 S CB -0.789 62.595 63.200 0.307 0.000 0.766 270 S HN 0.228 nan 8.310 nan 0.000 0.533 271 F N 1.183 121.009 119.950 -0.207 0.000 2.661 271 F HA 0.434 4.961 4.527 -0.000 0.000 0.298 271 F C 0.395 175.392 175.800 -1.339 0.000 1.137 271 F CA -1.571 56.005 58.000 -0.707 0.000 1.454 271 F CB -0.914 37.545 39.000 -0.902 0.000 1.103 271 F HN 0.151 nan 8.300 nan 0.000 0.577 272 F N -0.080 119.585 119.950 -0.475 0.000 2.432 272 F HA 0.280 4.806 4.527 -0.000 0.000 0.329 272 F C 0.588 176.114 175.800 -0.457 0.000 1.076 272 F CA -1.808 55.848 58.000 -0.574 0.000 1.018 272 F CB 0.434 39.078 39.000 -0.593 0.000 1.201 272 F HN -0.291 nan 8.300 nan 0.000 0.489 273 D N 1.646 121.943 120.400 -0.172 0.000 2.472 273 D HA -0.006 4.634 4.640 -0.000 0.000 0.237 273 D C 1.310 177.493 176.300 -0.194 0.000 1.141 273 D CA 0.211 54.190 54.000 -0.034 0.000 0.875 273 D CB 0.875 41.730 40.800 0.090 0.000 1.192 273 D HN 0.591 nan 8.370 nan 0.000 0.450 274 K N 2.079 122.395 120.400 -0.139 0.000 2.071 274 K HA -0.271 4.049 4.320 -0.000 0.000 0.217 274 K C 0.406 176.798 176.600 -0.346 0.000 1.054 274 K CA 1.594 57.709 56.287 -0.287 0.000 0.937 274 K CB -0.176 32.122 32.500 -0.337 0.000 0.719 274 K HN 0.612 nan 8.250 nan 0.000 0.454 275 Y N -0.682 119.765 120.300 0.244 0.000 2.720 275 Y HA 0.232 4.782 4.550 -0.000 0.000 0.277 275 Y C -0.756 175.380 175.900 0.393 0.000 1.144 275 Y CA -0.665 57.651 58.100 0.360 0.000 1.221 275 Y CB -0.121 38.590 38.460 0.419 0.000 1.163 275 Y HN 0.041 nan 8.280 nan 0.000 0.537 276 F N -0.336 119.762 119.950 0.248 0.000 3.067 276 F HA -0.309 4.218 4.527 -0.000 0.000 0.279 276 F C 0.583 176.453 175.800 0.115 0.000 0.945 276 F CA 0.089 58.193 58.000 0.174 0.000 0.948 276 F CB -1.129 37.938 39.000 0.112 0.000 0.898 276 F HN 0.059 nan 8.300 nan 0.000 0.746 277 R N 0.850 121.455 120.500 0.175 0.000 2.500 277 R HA 0.397 4.736 4.340 -0.000 0.000 0.275 277 R C 0.586 176.929 176.300 0.071 0.000 1.051 277 R CA -0.860 55.257 56.100 0.028 0.000 1.088 277 R CB 0.703 30.862 30.300 -0.235 0.000 1.063 277 R HN 0.257 nan 8.270 nan 0.000 0.511 278 K N 1.752 122.179 120.400 0.044 0.000 2.448 278 K HA 0.107 4.427 4.320 -0.000 0.000 0.278 278 K C 0.309 176.955 176.600 0.077 0.000 1.009 278 K CA -0.121 56.205 56.287 0.064 0.000 0.995 278 K CB 0.411 32.939 32.500 0.047 0.000 0.917 278 K HN 0.269 nan 8.250 nan 0.000 0.481 279 I N 2.576 123.195 120.570 0.083 0.000 2.517 279 I HA -0.016 4.154 4.170 -0.000 0.000 0.285 279 I C 1.530 177.707 176.117 0.101 0.000 1.106 279 I CA 0.932 62.294 61.300 0.103 0.000 1.402 279 I CB -0.260 37.792 38.000 0.086 0.000 1.399 279 I HN 1.057 nan 8.210 nan 0.000 0.535 280 G N 5.879 114.747 108.800 0.114 0.000 2.217 280 G HA2 -0.252 3.708 3.960 -0.000 0.000 0.246 280 G HA3 -0.252 3.708 3.960 -0.000 0.000 0.246 280 G C 0.367 175.311 174.900 0.074 0.000 0.990 280 G CA -0.232 44.924 45.100 0.093 0.000 0.627 280 G HN 0.597 nan 8.290 nan 0.000 0.522 281 Q N 0.145 119.987 119.800 0.070 0.000 3.394 281 Q HA 0.223 4.563 4.340 -0.000 0.000 0.285 281 Q C -1.819 174.199 176.000 0.031 0.000 0.866 281 Q CA -1.205 54.625 55.803 0.045 0.000 0.844 281 Q CB 2.140 30.895 28.738 0.028 0.000 1.472 281 Q HN 0.346 nan 8.270 nan 0.000 0.401 282 P HA -0.240 nan 4.420 nan 0.000 0.220 282 P C 1.137 178.340 177.300 -0.162 0.000 1.144 282 P CA 1.526 64.639 63.100 0.022 0.000 0.800 282 P CB 0.307 32.176 31.700 0.281 0.000 0.772 283 S N -2.278 113.378 115.700 -0.072 0.000 2.489 283 S HA -0.011 4.459 4.470 -0.000 0.000 0.228 283 S C 1.052 175.577 174.600 -0.124 0.000 0.995 283 S CA -0.047 58.090 58.200 -0.105 0.000 0.934 283 S CB -0.597 62.579 63.200 -0.040 0.000 0.771 283 S HN 0.239 nan 8.310 nan 0.000 0.522 284 Q N 1.086 120.830 119.800 -0.094 0.000 2.256 284 Q HA 0.686 5.026 4.340 -0.000 0.000 0.257 284 Q C -0.631 175.330 176.000 -0.066 0.000 0.936 284 Q CA -0.611 55.152 55.803 -0.067 0.000 0.903 284 Q CB 1.749 30.470 28.738 -0.028 0.000 1.263 284 Q HN 0.448 nan 8.270 nan 0.000 0.440 285 A N 1.801 124.592 122.820 -0.048 0.000 2.440 285 A HA 0.497 4.817 4.320 -0.000 0.000 0.251 285 A C 0.491 178.091 177.584 0.025 0.000 1.089 285 A CA 0.140 52.170 52.037 -0.012 0.000 0.779 285 A CB 0.160 19.153 19.000 -0.012 0.000 1.022 285 A HN 0.772 nan 8.150 nan 0.000 0.492 286 G N 0.411 109.256 108.800 0.075 0.000 2.569 286 G HA2 0.401 4.361 3.960 -0.000 0.000 0.249 286 G HA3 0.401 4.361 3.960 -0.000 0.000 0.249 286 G C 0.817 175.758 174.900 0.067 0.000 1.216 286 G CA 0.424 45.581 45.100 0.096 0.000 0.845 286 G HN 1.187 nan 8.290 nan 0.000 0.568 287 T N -2.066 112.526 114.554 0.063 0.000 3.092 287 T HA 0.541 4.891 4.350 -0.000 0.000 0.258 287 T C 1.181 175.901 174.700 0.034 0.000 1.031 287 T CA 0.779 62.900 62.100 0.035 0.000 0.925 287 T CB 0.275 69.165 68.868 0.037 0.000 1.036 287 T HN 1.697 nan 8.240 nan 0.000 0.544 288 G N 0.864 109.701 108.800 0.061 0.000 2.011 288 G HA2 -0.011 3.949 3.960 -0.000 0.000 0.054 288 G HA3 -0.011 3.949 3.960 -0.000 0.000 0.054 288 G C -0.200 174.773 174.900 0.122 0.000 0.853 288 G CA -0.304 44.810 45.100 0.023 0.000 1.135 288 G HN 0.101 nan 8.290 nan 0.000 0.372 289 Y N 3.028 123.444 120.300 0.193 0.000 2.616 289 Y HA 0.072 4.622 4.550 -0.000 0.000 0.296 289 Y C 2.481 178.422 175.900 0.068 0.000 1.154 289 Y CA 1.575 59.778 58.100 0.171 0.000 1.325 289 Y CB 0.134 38.679 38.460 0.140 0.000 1.007 289 Y HN 0.467 nan 8.280 nan 0.000 0.542 290 D N -1.101 119.426 120.400 0.213 0.000 2.378 290 D HA -0.033 4.607 4.640 -0.000 0.000 0.227 290 D C 1.519 177.879 176.300 0.099 0.000 1.012 290 D CA 0.849 54.930 54.000 0.135 0.000 0.905 290 D CB -0.232 40.635 40.800 0.111 0.000 0.895 290 D HN 0.221 nan 8.370 nan 0.000 0.532 291 A N -0.328 122.573 122.820 0.134 0.000 2.387 291 A HA 0.606 4.925 4.320 -0.000 0.000 0.234 291 A C 0.989 178.531 177.584 -0.071 0.000 1.253 291 A CA 0.015 52.132 52.037 0.133 0.000 0.894 291 A CB 0.092 19.281 19.000 0.316 0.000 0.963 291 A HN 0.290 nan 8.150 nan 0.000 0.508 292 A N 0.322 122.930 122.820 -0.353 0.000 2.260 292 A HA 0.552 4.872 4.320 -0.000 0.000 0.314 292 A C 0.487 177.571 177.584 -0.834 0.000 1.257 292 A CA -0.309 51.098 52.037 -1.050 0.000 0.871 292 A CB -0.039 17.988 19.000 -1.621 0.000 1.166 292 A HN 0.648 nan 8.150 nan 0.000 0.522 293 H N 0.017 118.756 119.070 -0.551 0.000 2.563 293 H HA 0.189 4.745 4.556 -0.000 0.000 0.264 293 H C -0.280 174.839 175.328 -0.349 0.000 0.957 293 H CA 0.313 56.156 56.048 -0.341 0.000 1.173 293 H CB -0.536 29.094 29.762 -0.220 0.000 1.420 293 H HN 0.714 nan 8.280 nan 0.000 0.551 294 Y N -0.677 119.296 120.300 -0.545 0.000 4.409 294 Y HA -0.226 4.324 4.550 -0.000 0.000 0.228 294 Y C -0.324 175.145 175.900 -0.718 0.000 1.108 294 Y CA 0.270 57.838 58.100 -0.887 0.000 1.955 294 Y CB -2.196 35.829 38.460 -0.724 0.000 1.615 294 Y HN 0.267 nan 8.280 nan 0.000 0.665 295 L N -0.101 121.105 121.223 -0.029 0.000 2.313 295 L HA 0.512 4.851 4.340 -0.000 0.000 0.268 295 L C 0.447 177.441 176.870 0.206 0.000 1.010 295 L CA -1.225 53.584 54.840 -0.052 0.000 0.814 295 L CB 1.373 43.234 42.059 -0.330 0.000 1.304 295 L HN -0.064 nan 8.230 nan 0.000 0.441 296 L N 1.834 123.188 121.223 0.217 0.000 2.385 296 L HA 0.156 4.496 4.340 -0.000 0.000 0.285 296 L C 0.687 177.713 176.870 0.262 0.000 1.125 296 L CA -0.203 54.840 54.840 0.339 0.000 0.890 296 L CB 0.499 42.765 42.059 0.345 0.000 1.251 296 L HN 0.743 nan 8.230 nan 0.000 0.445 297 S N 1.971 117.830 115.700 0.265 0.000 2.626 297 S HA 0.012 4.482 4.470 -0.000 0.000 0.257 297 S C 0.991 175.710 174.600 0.199 0.000 1.288 297 S CA -0.572 57.715 58.200 0.146 0.000 0.980 297 S CB 0.600 63.861 63.200 0.102 0.000 0.975 297 S HN 0.723 nan 8.310 nan 0.000 0.577 298 W N 1.291 122.534 121.300 -0.096 0.000 2.421 298 W HA 0.045 4.705 4.660 -0.000 0.000 0.270 298 W C -0.122 176.510 176.519 0.188 0.000 1.233 298 W CA 1.293 58.589 57.345 -0.082 0.000 1.226 298 W CB -0.155 29.238 29.460 -0.112 0.000 1.121 298 W HN 0.829 nan 8.180 nan 0.000 0.579 299 Y N -2.475 117.966 120.300 0.234 0.000 2.851 299 Y HA 0.375 4.924 4.550 -0.000 0.000 0.359 299 Y C -1.811 174.274 175.900 0.309 0.000 1.231 299 Y CA -2.491 55.719 58.100 0.183 0.000 1.106 299 Y CB -0.294 38.238 38.460 0.120 0.000 1.409 299 Y HN -0.012 nan 8.280 nan 0.000 0.454 300 Y N 0.313 120.913 120.300 0.499 0.000 2.534 300 Y HA 1.046 5.596 4.550 -0.000 0.000 0.345 300 Y C -1.245 174.988 175.900 0.556 0.000 1.031 300 Y CA -1.334 57.028 58.100 0.438 0.000 1.022 300 Y CB 1.743 40.389 38.460 0.310 0.000 1.292 300 Y HN 1.287 nan 8.280 nan 0.000 0.459 301 A N 2.505 125.748 122.820 0.704 0.000 2.594 301 A HA 0.885 5.205 4.320 -0.000 0.000 0.291 301 A C -2.030 175.877 177.584 0.537 0.000 1.105 301 A CA -0.477 51.908 52.037 0.580 0.000 0.694 301 A CB 1.258 20.544 19.000 0.478 0.000 1.291 301 A HN 1.411 nan 8.150 nan 0.000 0.410 302 W N -0.224 120.933 121.300 -0.238 0.000 3.137 302 W HA 0.776 5.435 4.660 -0.000 0.000 0.324 302 W C -0.268 175.555 176.519 -1.159 0.000 1.253 302 W CA -0.298 56.520 57.345 -0.879 0.000 1.183 302 W CB 0.771 29.992 29.460 -0.397 0.000 1.424 302 W HN 1.515 nan 8.180 nan 0.000 0.566 303 G N -0.070 107.725 108.800 -1.674 0.000 2.548 303 G HA2 0.755 4.715 3.960 -0.000 0.000 0.301 303 G HA3 0.755 4.715 3.960 -0.000 0.000 0.301 303 G C -1.053 173.066 174.900 -1.302 0.000 1.349 303 G CA -0.122 44.199 45.100 -1.298 0.000 0.792 303 G HN 1.642 nan 8.290 nan 0.000 0.481 304 G N -2.015 105.692 108.800 -1.822 0.000 2.495 304 G HA2 0.681 4.641 3.960 -0.000 0.000 0.294 304 G HA3 0.681 4.641 3.960 -0.000 0.000 0.294 304 G C -0.213 173.460 174.900 -2.045 0.000 1.397 304 G CA 0.364 44.483 45.100 -1.635 0.000 0.790 304 G HN 1.445 nan 8.290 nan 0.000 0.486 305 G N -1.203 106.225 108.800 -2.287 0.000 2.467 305 G HA2 0.493 4.453 3.960 -0.000 0.000 0.257 305 G HA3 0.493 4.453 3.960 -0.000 0.000 0.257 305 G C 0.636 175.179 174.900 -0.596 0.000 1.227 305 G CA -0.451 43.730 45.100 -1.530 0.000 0.835 305 G HN 0.524 nan 8.290 nan 0.000 0.556 306 I N 0.217 120.559 120.570 -0.381 0.000 2.729 306 I HA 0.051 4.221 4.170 -0.000 0.000 0.256 306 I C 1.752 177.803 176.117 -0.110 0.000 1.115 306 I CA 0.559 61.694 61.300 -0.274 0.000 1.446 306 I CB 0.185 37.895 38.000 -0.484 0.000 1.176 306 I HN 0.572 nan 8.210 nan 0.000 0.446 307 D N 0.130 120.484 120.400 -0.075 0.000 2.349 307 D HA 0.029 4.668 4.640 -0.000 0.000 0.214 307 D C 0.351 176.680 176.300 0.048 0.000 1.063 307 D CA 0.224 54.225 54.000 0.003 0.000 0.847 307 D CB 0.183 40.989 40.800 0.009 0.000 0.933 307 D HN 0.268 nan 8.370 nan 0.000 0.513 308 S N -0.590 115.138 115.700 0.047 0.000 2.564 308 S HA 0.537 5.007 4.470 -0.000 0.000 0.274 308 S C -0.362 174.238 174.600 0.001 0.000 1.124 308 S CA -0.849 57.436 58.200 0.141 0.000 0.869 308 S CB 1.428 64.848 63.200 0.368 0.000 1.105 308 S HN 0.120 nan 8.310 nan 0.000 0.472 309 T N 0.837 115.457 114.554 0.109 0.000 2.762 309 T HA 0.676 5.026 4.350 -0.000 0.000 0.303 309 T C -0.350 174.469 174.700 0.199 0.000 0.977 309 T CA -0.550 61.574 62.100 0.041 0.000 0.961 309 T CB -0.519 68.400 68.868 0.085 0.000 0.944 309 T HN 0.982 nan 8.240 nan 0.000 0.481 310 W N 1.099 122.448 121.300 0.080 0.000 3.173 310 W HA 0.567 5.227 4.660 -0.000 0.000 0.313 310 W C -1.596 174.984 176.519 0.102 0.000 1.228 310 W CA -1.027 56.375 57.345 0.095 0.000 1.185 310 W CB 0.353 29.864 29.460 0.085 0.000 1.390 310 W HN 0.861 nan 8.180 nan 0.000 0.568 311 S N 0.569 116.553 115.700 0.473 0.000 2.625 311 S HA 0.860 5.329 4.470 -0.000 0.000 0.271 311 S C -1.249 173.699 174.600 0.581 0.000 1.161 311 S CA -0.781 57.608 58.200 0.315 0.000 0.820 311 S CB 2.608 65.907 63.200 0.166 0.000 1.137 311 S HN 1.192 nan 8.310 nan 0.000 0.470 312 W N -0.237 121.321 121.300 0.430 0.000 3.137 312 W HA 0.802 5.462 4.660 -0.000 0.000 0.324 312 W C -2.470 174.281 176.519 0.387 0.000 1.253 312 W CA -1.279 56.345 57.345 0.465 0.000 1.183 312 W CB 0.471 30.154 29.460 0.371 0.000 1.424 312 W HN 0.739 nan 8.180 nan 0.000 0.566 313 I N 3.166 124.163 120.570 0.711 0.000 2.656 313 I HA 0.504 4.673 4.170 -0.000 0.000 0.292 313 I C -0.433 176.076 176.117 0.654 0.000 1.144 313 I CA -1.169 60.381 61.300 0.416 0.000 1.038 313 I CB 2.530 40.455 38.000 -0.124 0.000 1.244 313 I HN 0.485 nan 8.210 nan 0.000 0.420 314 I N 0.892 121.814 120.570 0.588 0.000 2.828 314 I HA 0.911 5.081 4.170 -0.000 0.000 0.302 314 I C 0.004 176.297 176.117 0.294 0.000 1.101 314 I CA -0.484 61.063 61.300 0.410 0.000 1.031 314 I CB 2.147 40.313 38.000 0.276 0.000 1.231 314 I HN 0.578 nan 8.210 nan 0.000 0.427 315 G N 1.765 110.584 108.800 0.032 0.000 2.945 315 G HA2 0.619 4.579 3.960 -0.000 0.000 0.156 315 G HA3 0.619 4.579 3.960 -0.000 0.000 0.156 315 G C -0.881 173.952 174.900 -0.111 0.000 1.375 315 G CA -0.472 44.648 45.100 0.034 0.000 1.039 315 G HN 0.757 nan 8.290 nan 0.000 0.586 316 S N -2.298 113.288 115.700 -0.190 0.000 2.533 316 S HA 0.481 4.951 4.470 -0.000 0.000 0.271 316 S C 0.370 174.839 174.600 -0.218 0.000 1.143 316 S CA -0.203 57.742 58.200 -0.426 0.000 0.891 316 S CB 1.698 64.452 63.200 -0.743 0.000 1.105 316 S HN 0.333 nan 8.310 nan 0.000 0.468 317 S N 2.199 117.665 115.700 -0.390 0.000 2.503 317 S HA 0.162 4.631 4.470 -0.000 0.000 0.217 317 S C 0.077 174.476 174.600 -0.334 0.000 0.999 317 S CA 0.167 58.181 58.200 -0.310 0.000 0.914 317 S CB -0.159 62.828 63.200 -0.354 0.000 0.782 317 S HN 0.749 nan 8.310 nan 0.000 0.520 318 H N 2.491 121.475 119.070 -0.143 0.000 2.489 318 H HA 0.454 5.010 4.556 -0.000 0.000 0.322 318 H C -0.326 174.932 175.328 -0.118 0.000 1.091 318 H CA -0.457 55.506 56.048 -0.143 0.000 1.291 318 H CB 0.383 30.043 29.762 -0.171 0.000 1.436 318 H HN 0.141 nan 8.280 nan 0.000 0.480 319 N N 2.034 120.742 118.700 0.012 0.000 2.314 319 N HA 0.112 4.852 4.740 -0.000 0.000 0.294 319 N C -0.797 174.842 175.510 0.215 0.000 1.029 319 N CA -0.469 52.587 53.050 0.011 0.000 0.845 319 N CB 2.414 40.715 38.487 -0.310 0.000 1.321 319 N HN 0.591 nan 8.380 nan 0.000 0.481 320 H N 2.113 121.292 119.070 0.181 0.000 2.495 320 H HA 0.129 4.685 4.556 -0.000 0.000 0.348 320 H C 0.559 176.023 175.328 0.227 0.000 1.113 320 H CA -0.645 55.506 56.048 0.172 0.000 1.195 320 H CB 1.109 30.942 29.762 0.119 0.000 1.521 320 H HN 0.567 nan 8.280 nan 0.000 0.509 321 F N 3.092 123.158 119.950 0.193 0.000 2.269 321 F HA 0.037 4.564 4.527 -0.000 0.000 0.301 321 F C 1.786 177.716 175.800 0.216 0.000 1.082 321 F CA 1.276 59.285 58.000 0.015 0.000 1.360 321 F CB -0.701 38.080 39.000 -0.365 0.000 1.041 321 F HN 0.519 nan 8.300 nan 0.000 0.512 322 G N -0.910 107.469 108.800 -0.702 0.000 2.470 322 G HA2 -0.260 3.700 3.960 -0.000 0.000 0.220 322 G HA3 -0.260 3.700 3.960 -0.000 0.000 0.220 322 G C 1.097 176.022 174.900 0.040 0.000 1.121 322 G CA 0.675 45.427 45.100 -0.579 0.000 0.766 322 G HN 0.484 nan 8.290 nan 0.000 0.553 323 Y N 0.519 120.760 120.300 -0.098 0.000 2.482 323 Y HA 0.234 4.783 4.550 -0.000 0.000 0.270 323 Y C 1.306 177.228 175.900 0.038 0.000 1.152 323 Y CA -0.672 57.385 58.100 -0.073 0.000 1.292 323 Y CB 0.081 38.481 38.460 -0.100 0.000 1.070 323 Y HN 0.117 nan 8.280 nan 0.000 0.528 324 Q N 0.805 120.734 119.800 0.215 0.000 2.421 324 Q HA 0.070 4.410 4.340 -0.000 0.000 0.255 324 Q C -0.111 176.066 176.000 0.294 0.000 1.013 324 Q CA 0.291 56.242 55.803 0.246 0.000 0.895 324 Q CB 0.554 29.395 28.738 0.172 0.000 1.271 324 Q HN 0.137 nan 8.270 nan 0.000 0.460 325 N N 1.609 120.500 118.700 0.318 0.000 2.685 325 N HA 0.223 4.963 4.740 -0.000 0.000 0.252 325 N C -2.431 173.255 175.510 0.294 0.000 1.261 325 N CA -1.469 51.745 53.050 0.273 0.000 0.768 325 N CB 1.201 39.795 38.487 0.179 0.000 1.304 325 N HN 0.048 nan 8.380 nan 0.000 0.536 326 P HA -0.007 nan 4.420 nan 0.000 0.220 326 P C 1.209 178.629 177.300 0.200 0.000 1.148 326 P CA 0.539 63.790 63.100 0.251 0.000 0.803 326 P CB 0.165 31.980 31.700 0.191 0.000 0.782 327 F N 0.979 120.956 119.950 0.046 0.000 2.113 327 F HA -0.097 4.430 4.527 -0.000 0.000 0.297 327 F C 2.243 178.011 175.800 -0.053 0.000 1.103 327 F CA 1.467 59.460 58.000 -0.011 0.000 1.248 327 F CB -0.888 38.075 39.000 -0.062 0.000 0.999 327 F HN -0.142 nan 8.300 nan 0.000 0.475 328 A N 0.297 123.104 122.820 -0.022 0.000 1.940 328 A HA -0.111 4.209 4.320 -0.000 0.000 0.219 328 A C 2.383 179.713 177.584 -0.422 0.000 1.176 328 A CA 1.878 53.758 52.037 -0.261 0.000 0.631 328 A CB -1.557 17.340 19.000 -0.171 0.000 0.814 328 A HN 0.488 nan 8.150 nan 0.000 0.446 329 A N -1.665 121.074 122.820 -0.135 0.000 1.930 329 A HA -0.133 4.187 4.320 -0.000 0.000 0.217 329 A C 1.967 179.524 177.584 -0.045 0.000 1.175 329 A CA 1.536 53.611 52.037 0.063 0.000 0.627 329 A CB -0.831 18.435 19.000 0.444 0.000 0.815 329 A HN 0.881 nan 8.150 nan 0.000 0.443 330 W N 0.668 121.796 121.300 -0.287 0.000 2.381 330 W HA -0.149 4.511 4.660 -0.000 0.000 0.301 330 W C 1.917 178.132 176.519 -0.508 0.000 1.205 330 W CA 2.080 59.209 57.345 -0.359 0.000 1.285 330 W CB -0.425 28.770 29.460 -0.441 0.000 1.133 330 W HN 0.091 nan 8.180 nan 0.000 0.521 331 V N 1.445 120.874 119.914 -0.809 0.000 2.255 331 V HA -0.340 3.780 4.120 -0.000 0.000 0.247 331 V C 2.353 178.009 176.094 -0.730 0.000 1.051 331 V CA 2.257 63.911 62.300 -1.075 0.000 1.018 331 V CB -1.164 29.976 31.823 -1.138 0.000 0.641 331 V HN 0.226 nan 8.190 nan 0.000 0.445 332 L N 0.764 121.631 121.223 -0.594 0.000 2.275 332 L HA -0.091 4.249 4.340 -0.000 0.000 0.215 332 L C 2.364 179.086 176.870 -0.247 0.000 1.119 332 L CA 1.554 56.133 54.840 -0.436 0.000 0.790 332 L CB -0.503 41.069 42.059 -0.811 0.000 0.919 332 L HN 0.549 nan 8.230 nan 0.000 0.443 333 S N -2.747 112.806 115.700 -0.246 0.000 2.503 333 S HA -0.016 4.454 4.470 -0.000 0.000 0.215 333 S C 1.654 176.106 174.600 -0.246 0.000 1.003 333 S CA 0.474 58.597 58.200 -0.127 0.000 0.910 333 S CB 0.033 63.228 63.200 -0.009 0.000 0.790 333 S HN 0.478 nan 8.310 nan 0.000 0.514 334 T N -2.228 112.040 114.554 -0.477 0.000 2.989 334 T HA 0.207 4.556 4.350 -0.000 0.000 0.250 334 T C 0.251 174.667 174.700 -0.473 0.000 0.981 334 T CA -0.034 61.760 62.100 -0.510 0.000 0.980 334 T CB -0.407 67.997 68.868 -0.773 0.000 1.133 334 T HN 0.233 nan 8.240 nan 0.000 0.489 335 D N 1.596 121.659 120.400 -0.562 0.000 2.343 335 D HA 0.433 5.072 4.640 -0.000 0.000 0.255 335 D C 1.394 177.608 176.300 -0.143 0.000 1.187 335 D CA 0.265 54.064 54.000 -0.335 0.000 0.875 335 D CB 1.731 42.345 40.800 -0.309 0.000 1.136 335 D HN 0.325 nan 8.370 nan 0.000 0.469 336 A N 5.017 127.771 122.820 -0.110 0.000 1.978 336 A HA -0.219 4.101 4.320 -0.000 0.000 0.220 336 A C 1.781 179.323 177.584 -0.071 0.000 1.170 336 A CA 1.071 53.058 52.037 -0.083 0.000 0.636 336 A CB -0.181 18.773 19.000 -0.077 0.000 0.810 336 A HN 0.662 nan 8.150 nan 0.000 0.448 337 N N -1.304 117.370 118.700 -0.043 0.000 2.396 337 N HA -0.040 4.700 4.740 -0.000 0.000 0.180 337 N C 0.140 175.496 175.510 -0.256 0.000 1.028 337 N CA 0.970 53.944 53.050 -0.126 0.000 0.893 337 N CB -0.180 38.245 38.487 -0.104 0.000 0.967 337 N HN 0.523 nan 8.380 nan 0.000 0.440 338 F N 0.796 120.654 119.950 -0.154 0.000 2.708 338 F HA 0.267 4.794 4.527 -0.000 0.000 0.300 338 F C 0.780 176.484 175.800 -0.160 0.000 1.118 338 F CA -0.544 57.361 58.000 -0.159 0.000 1.307 338 F CB 0.309 39.191 39.000 -0.197 0.000 0.986 338 F HN -0.306 nan 8.300 nan 0.000 0.522 339 K N 2.617 123.004 120.400 -0.021 0.000 2.383 339 K HA 0.207 4.527 4.320 -0.000 0.000 0.286 339 K C -2.440 174.150 176.600 -0.016 0.000 1.051 339 K CA -1.678 54.590 56.287 -0.032 0.000 0.974 339 K CB 0.543 33.012 32.500 -0.053 0.000 0.968 339 K HN -0.075 nan 8.250 nan 0.000 0.475 340 P HA -0.012 nan 4.420 nan 0.000 0.267 340 P C -0.396 176.912 177.300 0.012 0.000 1.200 340 P CA 0.033 63.172 63.100 0.065 0.000 0.772 340 P CB 0.621 32.399 31.700 0.130 0.000 0.855 341 K N 0.468 120.863 120.400 -0.008 0.000 2.365 341 K HA 0.005 4.325 4.320 -0.000 0.000 0.199 341 K C 0.977 177.460 176.600 -0.194 0.000 1.045 341 K CA 0.499 56.699 56.287 -0.144 0.000 0.962 341 K CB -0.150 32.183 32.500 -0.278 0.000 0.759 341 K HN 0.580 nan 8.250 nan 0.000 0.469 342 S N 0.569 116.180 115.700 -0.148 0.000 2.584 342 S HA -0.009 4.461 4.470 -0.000 0.000 0.270 342 S C 1.432 175.992 174.600 -0.067 0.000 1.346 342 S CA -0.148 57.972 58.200 -0.133 0.000 1.018 342 S CB 1.549 64.702 63.200 -0.078 0.000 0.899 342 S HN 0.255 nan 8.310 nan 0.000 0.542 343 S N 1.838 117.502 115.700 -0.059 0.000 2.370 343 S HA -0.199 4.271 4.470 -0.000 0.000 0.226 343 S C 1.094 175.693 174.600 -0.000 0.000 1.033 343 S CA 1.441 59.623 58.200 -0.030 0.000 1.011 343 S CB -0.996 62.191 63.200 -0.022 0.000 0.852 343 S HN 0.866 nan 8.310 nan 0.000 0.457 344 N N 0.724 119.441 118.700 0.030 0.000 2.203 344 N HA 0.244 4.984 4.740 -0.000 0.000 0.207 344 N C 1.614 177.176 175.510 0.086 0.000 1.130 344 N CA 0.241 53.323 53.050 0.053 0.000 0.861 344 N CB 0.192 38.739 38.487 0.099 0.000 1.005 344 N HN 0.525 nan 8.380 nan 0.000 0.507 345 G N 1.737 110.592 108.800 0.091 0.000 2.586 345 G HA2 -0.345 3.615 3.960 -0.000 0.000 0.218 345 G HA3 -0.345 3.615 3.960 -0.000 0.000 0.218 345 G C 1.595 176.660 174.900 0.275 0.000 1.216 345 G CA 1.214 46.421 45.100 0.178 0.000 0.786 345 G HN 0.340 nan 8.290 nan 0.000 0.583 346 A N 0.878 123.800 122.820 0.170 0.000 1.902 346 A HA -0.027 4.293 4.320 -0.000 0.000 0.217 346 A C 2.764 180.425 177.584 0.129 0.000 1.181 346 A CA 2.795 54.921 52.037 0.148 0.000 0.623 346 A CB -0.744 18.279 19.000 0.038 0.000 0.818 346 A HN 0.830 nan 8.150 nan 0.000 0.443 347 S N 0.040 115.777 115.700 0.063 0.000 2.383 347 S HA -0.158 4.312 4.470 -0.000 0.000 0.227 347 S C 1.395 175.985 174.600 -0.017 0.000 1.026 347 S CA 1.310 59.510 58.200 -0.001 0.000 0.981 347 S CB -0.445 62.728 63.200 -0.045 0.000 0.818 347 S HN 0.506 nan 8.310 nan 0.000 0.472 348 D N 0.777 121.203 120.400 0.043 0.000 2.117 348 D HA -0.023 4.617 4.640 -0.000 0.000 0.198 348 D C 1.370 177.683 176.300 0.022 0.000 0.982 348 D CA 0.859 54.890 54.000 0.050 0.000 0.828 348 D CB -0.429 40.489 40.800 0.197 0.000 0.967 348 D HN 0.598 nan 8.370 nan 0.000 0.464 349 W N 1.564 122.963 121.300 0.164 0.000 2.425 349 W HA -0.014 4.646 4.660 -0.000 0.000 0.277 349 W C 2.472 178.987 176.519 -0.007 0.000 1.231 349 W CA 0.918 58.348 57.345 0.141 0.000 1.248 349 W CB -0.057 29.472 29.460 0.116 0.000 1.117 349 W HN -0.059 nan 8.180 nan 0.000 0.568 350 A N 0.515 123.420 122.820 0.142 0.000 1.898 350 A HA -0.190 4.130 4.320 -0.000 0.000 0.216 350 A C 1.879 179.419 177.584 -0.074 0.000 1.181 350 A CA 1.627 53.681 52.037 0.029 0.000 0.620 350 A CB -0.536 18.453 19.000 -0.018 0.000 0.819 350 A HN 0.268 nan 8.150 nan 0.000 0.442 351 K N -0.387 119.880 120.400 -0.223 0.000 2.097 351 K HA -0.081 4.239 4.320 -0.000 0.000 0.205 351 K C 2.390 178.730 176.600 -0.434 0.000 1.050 351 K CA 1.260 57.275 56.287 -0.453 0.000 0.938 351 K CB -0.211 31.744 32.500 -0.909 0.000 0.718 351 K HN 0.428 nan 8.250 nan 0.000 0.442 352 S N 1.328 116.809 115.700 -0.365 0.000 2.368 352 S HA -0.130 4.340 4.470 -0.000 0.000 0.225 352 S C 1.950 176.515 174.600 -0.057 0.000 1.030 352 S CA 0.878 58.880 58.200 -0.330 0.000 0.999 352 S CB -0.222 62.662 63.200 -0.527 0.000 0.844 352 S HN 0.246 nan 8.310 nan 0.000 0.459 353 L N 2.286 123.552 121.223 0.070 0.000 2.013 353 L HA -0.142 4.198 4.340 -0.000 0.000 0.212 353 L C 1.801 178.729 176.870 0.097 0.000 1.073 353 L CA 2.407 57.328 54.840 0.136 0.000 0.753 353 L CB -1.063 41.089 42.059 0.154 0.000 0.890 353 L HN 0.237 nan 8.230 nan 0.000 0.432 354 D N -0.855 119.566 120.400 0.035 0.000 2.117 354 D HA -0.195 4.445 4.640 -0.000 0.000 0.198 354 D C 2.300 178.643 176.300 0.072 0.000 0.982 354 D CA 1.171 55.202 54.000 0.051 0.000 0.828 354 D CB -0.141 40.662 40.800 0.004 0.000 0.967 354 D HN 0.204 nan 8.370 nan 0.000 0.464 355 R N 1.144 121.635 120.500 -0.016 0.000 2.096 355 R HA -0.064 4.276 4.340 -0.000 0.000 0.235 355 R C 2.124 178.504 176.300 0.133 0.000 1.127 355 R CA 1.339 57.442 56.100 0.005 0.000 0.968 355 R CB -0.424 29.785 30.300 -0.152 0.000 0.861 355 R HN 0.231 nan 8.270 nan 0.000 0.440 356 Q N -0.285 119.588 119.800 0.121 0.000 2.050 356 Q HA -0.122 4.218 4.340 -0.000 0.000 0.202 356 Q C 2.116 178.352 176.000 0.393 0.000 0.980 356 Q CA 1.719 57.662 55.803 0.232 0.000 0.840 356 Q CB -0.156 28.748 28.738 0.277 0.000 0.898 356 Q HN 0.345 nan 8.270 nan 0.000 0.424 357 L N 0.500 121.913 121.223 0.317 0.000 2.191 357 L HA -0.185 4.154 4.340 -0.000 0.000 0.212 357 L C 2.098 179.109 176.870 0.235 0.000 1.103 357 L CA 1.020 56.031 54.840 0.286 0.000 0.769 357 L CB -0.261 41.901 42.059 0.170 0.000 0.908 357 L HN 0.265 nan 8.230 nan 0.000 0.438 358 E N -0.558 119.779 120.200 0.227 0.000 2.107 358 E HA -0.209 4.141 4.350 -0.000 0.000 0.191 358 E C 2.007 178.540 176.600 -0.111 0.000 0.982 358 E CA 0.895 57.364 56.400 0.115 0.000 0.809 358 E CB -0.068 29.837 29.700 0.342 0.000 0.756 358 E HN 0.298 nan 8.360 nan 0.000 0.459 359 F N 0.720 120.554 119.950 -0.193 0.000 2.095 359 F HA -0.249 4.277 4.527 -0.000 0.000 0.298 359 F C 1.811 177.442 175.800 -0.281 0.000 1.104 359 F CA 1.454 59.121 58.000 -0.555 0.000 1.232 359 F CB -0.551 38.162 39.000 -0.478 0.000 0.987 359 F HN 0.016 nan 8.300 nan 0.000 0.475 360 Y N -0.056 120.166 120.300 -0.130 0.000 2.128 360 Y HA -0.303 4.247 4.550 -0.000 0.000 0.284 360 Y C 2.744 178.470 175.900 -0.289 0.000 1.154 360 Y CA 2.064 60.036 58.100 -0.213 0.000 1.149 360 Y CB -0.978 37.434 38.460 -0.080 0.000 0.976 360 Y HN 0.118 nan 8.280 nan 0.000 0.505 361 Q N -0.577 119.189 119.800 -0.057 0.000 2.050 361 Q HA -0.239 4.101 4.340 -0.000 0.000 0.202 361 Q C 2.017 177.957 176.000 -0.099 0.000 0.980 361 Q CA 2.017 57.724 55.803 -0.161 0.000 0.840 361 Q CB -0.828 27.897 28.738 -0.023 0.000 0.898 361 Q HN 0.586 nan 8.270 nan 0.000 0.424 362 W N 0.120 121.170 121.300 -0.417 0.000 2.342 362 W HA -0.114 4.546 4.660 -0.000 0.000 0.297 362 W C 0.910 177.314 176.519 -0.192 0.000 1.213 362 W CA 1.431 58.637 57.345 -0.232 0.000 1.251 362 W CB -0.145 29.041 29.460 -0.457 0.000 1.136 362 W HN 0.215 nan 8.180 nan 0.000 0.526 363 L N 0.513 121.418 121.223 -0.529 0.000 2.591 363 L HA 0.090 4.430 4.340 -0.000 0.000 0.228 363 L C 1.222 177.797 176.870 -0.492 0.000 1.133 363 L CA 0.038 54.434 54.840 -0.741 0.000 0.880 363 L CB -0.730 40.816 42.059 -0.855 0.000 1.033 363 L HN -0.134 nan 8.230 nan 0.000 0.450 364 Q N 1.729 121.356 119.800 -0.288 0.000 2.281 364 Q HA 0.106 4.446 4.340 -0.000 0.000 0.267 364 Q C 0.516 176.503 176.000 -0.022 0.000 1.053 364 Q CA -0.281 55.419 55.803 -0.171 0.000 0.905 364 Q CB 0.835 29.429 28.738 -0.241 0.000 1.195 364 Q HN 0.373 nan 8.270 nan 0.000 0.398 365 S N 2.972 118.636 115.700 -0.059 0.000 2.606 365 S HA 0.255 4.725 4.470 -0.000 0.000 0.257 365 S C 1.163 175.753 174.600 -0.015 0.000 1.327 365 S CA -0.195 57.976 58.200 -0.048 0.000 0.984 365 S CB 1.022 64.231 63.200 0.015 0.000 0.941 365 S HN 0.769 nan 8.310 nan 0.000 0.576 366 A N 0.585 123.349 122.820 -0.092 0.000 1.940 366 A HA -0.090 4.230 4.320 -0.000 0.000 0.219 366 A C 2.004 179.602 177.584 0.024 0.000 1.176 366 A CA 1.888 53.903 52.037 -0.037 0.000 0.631 366 A CB -1.133 17.816 19.000 -0.085 0.000 0.814 366 A HN 0.873 nan 8.150 nan 0.000 0.446 367 E N -1.913 118.268 120.200 -0.032 0.000 2.112 367 E HA 0.264 4.613 4.350 -0.000 0.000 0.190 367 E C 1.542 178.072 176.600 -0.116 0.000 0.979 367 E CA 1.244 57.604 56.400 -0.067 0.000 0.814 367 E CB -0.116 29.467 29.700 -0.196 0.000 0.762 367 E HN 0.721 nan 8.360 nan 0.000 0.460 368 G N -0.816 107.858 108.800 -0.209 0.000 2.901 368 G HA2 -0.080 3.880 3.960 -0.000 0.000 0.194 368 G HA3 -0.080 3.880 3.960 -0.000 0.000 0.194 368 G C 0.430 175.236 174.900 -0.156 0.000 1.020 368 G CA -0.243 44.800 45.100 -0.095 0.000 0.787 368 G HN 0.488 nan 8.290 nan 0.000 0.477 369 A N 1.363 123.784 122.820 -0.664 0.000 2.406 369 A HA 0.594 4.914 4.320 -0.000 0.000 0.243 369 A C 0.445 178.001 177.584 -0.046 0.000 1.082 369 A CA 0.238 51.988 52.037 -0.478 0.000 0.786 369 A CB 0.135 18.533 19.000 -1.005 0.000 1.029 369 A HN 0.555 nan 8.150 nan 0.000 0.495 370 I N 1.313 121.823 120.570 -0.099 0.000 2.331 370 I HA 0.402 4.572 4.170 -0.000 0.000 0.292 370 I C 0.996 176.561 176.117 -0.920 0.000 0.998 370 I CA -0.193 60.746 61.300 -0.601 0.000 1.267 370 I CB 0.294 37.611 38.000 -1.139 0.000 1.386 370 I HN 0.729 nan 8.210 nan 0.000 0.476 371 A N 4.859 127.081 122.820 -0.998 0.000 2.310 371 A HA 0.568 4.887 4.320 -0.000 0.000 0.260 371 A C 1.434 178.457 177.584 -0.934 0.000 1.112 371 A CA 0.296 51.536 52.037 -1.328 0.000 0.804 371 A CB -0.232 18.228 19.000 -0.900 0.000 1.081 371 A HN 0.900 nan 8.150 nan 0.000 0.499 372 G N -0.551 107.742 108.800 -0.845 0.000 2.739 372 G HA2 0.293 4.253 3.960 -0.000 0.000 0.216 372 G HA3 0.293 4.253 3.960 -0.000 0.000 0.216 372 G C 0.906 175.469 174.900 -0.563 0.000 1.298 372 G CA 1.753 46.437 45.100 -0.692 0.000 0.804 372 G HN 2.106 nan 8.290 nan 0.000 0.623 373 G N -2.268 106.265 108.800 -0.444 0.000 2.452 373 G HA2 0.629 4.588 3.960 -0.000 0.000 0.224 373 G HA3 0.629 4.588 3.960 -0.000 0.000 0.224 373 G C -1.276 173.713 174.900 0.148 0.000 1.208 373 G CA 0.343 45.388 45.100 -0.091 0.000 0.946 373 G HN 1.638 nan 8.290 nan 0.000 0.481 374 A N -1.715 121.315 122.820 0.351 0.000 2.602 374 A HA 0.962 5.282 4.320 -0.000 0.000 0.290 374 A C -0.653 177.044 177.584 0.189 0.000 1.114 374 A CA 0.428 52.669 52.037 0.340 0.000 0.683 374 A CB 1.542 20.894 19.000 0.586 0.000 1.281 374 A HN 1.917 nan 8.150 nan 0.000 0.416 375 T N -0.952 113.732 114.554 0.217 0.000 2.909 375 T HA 0.456 4.806 4.350 -0.000 0.000 0.299 375 T C -0.033 174.800 174.700 0.222 0.000 1.073 375 T CA -0.280 61.935 62.100 0.192 0.000 0.999 375 T CB 1.578 70.593 68.868 0.244 0.000 1.098 375 T HN 0.682 nan 8.240 nan 0.000 0.477 376 N N 1.563 120.358 118.700 0.158 0.000 2.280 376 N HA 0.211 4.950 4.740 -0.000 0.000 0.192 376 N C -0.347 175.330 175.510 0.278 0.000 1.109 376 N CA -0.012 53.171 53.050 0.222 0.000 0.855 376 N CB 0.527 39.142 38.487 0.212 0.000 0.974 376 N HN 0.347 nan 8.380 nan 0.000 0.482 377 S N 0.313 116.106 115.700 0.155 0.000 2.539 377 S HA 0.157 4.627 4.470 -0.000 0.000 0.235 377 S C -1.338 173.333 174.600 0.119 0.000 1.326 377 S CA -0.742 57.462 58.200 0.007 0.000 1.183 377 S CB -0.285 62.620 63.200 -0.492 0.000 1.073 377 S HN 0.279 nan 8.310 nan 0.000 0.480 378 W N 4.827 126.165 121.300 0.063 0.000 2.397 378 W HA 0.053 4.713 4.660 -0.000 0.000 0.327 378 W C 0.144 176.681 176.519 0.030 0.000 1.421 378 W CA 0.587 57.967 57.345 0.058 0.000 1.288 378 W CB 0.023 29.527 29.460 0.073 0.000 1.312 378 W HN 0.850 nan 8.180 nan 0.000 0.559 379 N N 2.888 121.323 118.700 -0.441 0.000 2.753 379 N HA -0.203 4.537 4.740 -0.000 0.000 0.251 379 N C 0.862 176.297 175.510 -0.124 0.000 1.097 379 N CA 1.839 54.734 53.050 -0.258 0.000 0.786 379 N CB -1.556 36.892 38.487 -0.064 0.000 1.137 379 N HN 0.869 nan 8.380 nan 0.000 0.566 380 G N -0.268 108.484 108.800 -0.079 0.000 2.203 380 G HA2 -0.365 3.595 3.960 -0.000 0.000 0.263 380 G HA3 -0.365 3.595 3.960 -0.000 0.000 0.263 380 G C 0.638 175.449 174.900 -0.148 0.000 1.012 380 G CA 0.891 45.950 45.100 -0.069 0.000 0.749 380 G HN 0.606 nan 8.290 nan 0.000 0.512 381 R N -1.539 118.908 120.500 -0.089 0.000 2.592 381 R HA 0.303 4.643 4.340 -0.000 0.000 0.439 381 R C 0.277 176.680 176.300 0.172 0.000 0.995 381 R CA -0.520 55.615 56.100 0.059 0.000 1.141 381 R CB 0.505 30.851 30.300 0.075 0.000 1.495 381 R HN 0.389 nan 8.270 nan 0.000 0.579 382 Y N 0.665 121.090 120.300 0.208 0.000 3.491 382 Y HA -0.305 4.244 4.550 -0.000 0.000 0.215 382 Y C 0.169 176.167 175.900 0.164 0.000 1.219 382 Y CA 0.362 58.568 58.100 0.177 0.000 1.485 382 Y CB -2.220 36.308 38.460 0.112 0.000 1.450 382 Y HN 0.243 nan 8.280 nan 0.000 0.603 383 E N 0.184 120.568 120.200 0.306 0.000 2.376 383 E HA 0.595 4.945 4.350 -0.000 0.000 0.254 383 E C 0.633 177.363 176.600 0.217 0.000 1.213 383 E CA -0.090 56.465 56.400 0.258 0.000 0.945 383 E CB 0.678 30.552 29.700 0.291 0.000 1.057 383 E HN 0.351 nan 8.360 nan 0.000 0.479 384 A N 1.002 123.884 122.820 0.103 0.000 2.440 384 A HA 0.189 4.509 4.320 -0.000 0.000 0.251 384 A C -0.034 177.423 177.584 -0.213 0.000 1.089 384 A CA -0.437 51.595 52.037 -0.009 0.000 0.779 384 A CB 0.231 19.219 19.000 -0.020 0.000 1.022 384 A HN 0.306 nan 8.150 nan 0.000 0.492 385 V N 5.230 124.966 119.914 -0.297 0.000 2.508 385 V HA 0.160 4.279 4.120 -0.000 0.000 0.281 385 V C -1.815 173.949 176.094 -0.551 0.000 1.041 385 V CA -0.902 60.980 62.300 -0.697 0.000 1.016 385 V CB 0.588 32.162 31.823 -0.415 0.000 0.984 385 V HN 0.820 nan 8.190 nan 0.000 0.478 386 P HA 0.026 nan 4.420 nan 0.000 0.264 386 P C 0.018 177.192 177.300 -0.209 0.000 1.183 386 P CA 0.318 63.222 63.100 -0.326 0.000 0.763 386 P CB 0.374 31.922 31.700 -0.254 0.000 0.807 387 S N 2.125 117.757 115.700 -0.115 0.000 2.560 387 S HA 0.338 4.807 4.470 -0.000 0.000 0.284 387 S C 1.499 176.074 174.600 -0.042 0.000 1.327 387 S CA 1.005 59.164 58.200 -0.067 0.000 1.055 387 S CB -0.790 62.386 63.200 -0.040 0.000 0.868 387 S HN 0.886 nan 8.310 nan 0.000 0.506 388 G N 3.090 111.878 108.800 -0.021 0.000 2.175 388 G HA2 -0.216 3.744 3.960 -0.000 0.000 0.244 388 G HA3 -0.216 3.744 3.960 -0.000 0.000 0.244 388 G C 0.179 175.096 174.900 0.028 0.000 0.982 388 G CA 0.271 45.375 45.100 0.006 0.000 0.641 388 G HN 0.887 nan 8.290 nan 0.000 0.527 389 T N 1.587 116.147 114.554 0.010 0.000 2.780 389 T HA 0.531 4.881 4.350 -0.000 0.000 0.294 389 T C 0.649 175.432 174.700 0.138 0.000 0.949 389 T CA 0.660 62.801 62.100 0.067 0.000 1.074 389 T CB 1.570 70.411 68.868 -0.044 0.000 0.910 389 T HN 0.584 nan 8.240 nan 0.000 0.501 390 S N 2.977 118.811 115.700 0.223 0.000 2.568 390 S HA 0.366 4.836 4.470 -0.000 0.000 0.282 390 S C 0.467 175.341 174.600 0.456 0.000 1.338 390 S CA -0.468 57.922 58.200 0.315 0.000 1.045 390 S CB 0.071 63.462 63.200 0.318 0.000 0.873 390 S HN 0.873 nan 8.310 nan 0.000 0.516 391 T N 1.541 116.320 114.554 0.375 0.000 2.916 391 T HA 0.687 5.037 4.350 -0.000 0.000 0.292 391 T C -1.093 173.578 174.700 -0.048 0.000 1.064 391 T CA -0.733 61.515 62.100 0.245 0.000 1.011 391 T CB 1.308 70.248 68.868 0.119 0.000 1.152 391 T HN 0.525 nan 8.240 nan 0.000 0.510 392 F N 2.250 121.958 119.950 -0.404 0.000 2.716 392 F HA 0.460 4.987 4.527 -0.000 0.000 0.354 392 F C -0.868 174.899 175.800 -0.055 0.000 1.168 392 F CA -1.235 56.391 58.000 -0.624 0.000 1.045 392 F CB 0.482 38.757 39.000 -1.208 0.000 1.311 392 F HN 0.795 nan 8.300 nan 0.000 0.477 393 Y N 3.969 123.975 120.300 -0.490 0.000 3.589 393 Y HA -0.174 4.376 4.550 -0.000 0.000 0.218 393 Y C 1.448 177.278 175.900 -0.117 0.000 1.234 393 Y CA 1.267 59.174 58.100 -0.322 0.000 1.576 393 Y CB -1.248 36.953 38.460 -0.431 0.000 1.487 393 Y HN 1.131 nan 8.280 nan 0.000 0.616 394 G N -1.537 107.265 108.800 0.002 0.000 2.199 394 G HA2 -0.338 3.622 3.960 -0.000 0.000 0.254 394 G HA3 -0.338 3.622 3.960 -0.000 0.000 0.254 394 G C 0.276 175.251 174.900 0.126 0.000 0.982 394 G CA 0.155 45.291 45.100 0.059 0.000 0.632 394 G HN 0.385 nan 8.290 nan 0.000 0.529 395 M N 1.504 121.205 119.600 0.170 0.000 2.188 395 M HA 0.507 4.987 4.480 -0.000 0.000 0.357 395 M C 1.043 177.531 176.300 0.313 0.000 1.204 395 M CA 0.133 55.579 55.300 0.244 0.000 1.095 395 M CB 1.410 34.164 32.600 0.257 0.000 1.604 395 M HN 0.220 nan 8.290 nan 0.000 0.464 396 G N 1.976 111.004 108.800 0.379 0.000 2.432 396 G HA2 0.178 4.138 3.960 -0.000 0.000 0.257 396 G HA3 0.178 4.138 3.960 -0.000 0.000 0.257 396 G C -1.072 174.193 174.900 0.608 0.000 1.238 396 G CA -0.293 45.094 45.100 0.478 0.000 0.838 396 G HN 0.695 nan 8.290 nan 0.000 0.547 397 Y N 2.783 123.403 120.300 0.533 0.000 2.511 397 Y HA 0.352 4.901 4.550 -0.000 0.000 0.332 397 Y C 0.232 176.296 175.900 0.272 0.000 1.177 397 Y CA -0.306 58.054 58.100 0.432 0.000 1.422 397 Y CB 0.888 39.512 38.460 0.273 0.000 1.271 397 Y HN 0.529 nan 8.280 nan 0.000 0.550 398 V N 3.958 123.428 119.914 -0.739 0.000 2.577 398 V HA 0.360 4.480 4.120 -0.000 0.000 0.303 398 V C 0.486 175.907 176.094 -1.121 0.000 1.042 398 V CA -0.768 61.090 62.300 -0.736 0.000 0.872 398 V CB 1.627 33.174 31.823 -0.461 0.000 0.998 398 V HN 0.952 nan 8.190 nan 0.000 0.423 399 E N 3.325 122.996 120.200 -0.882 0.000 2.077 399 E HA -0.095 4.255 4.350 -0.000 0.000 0.193 399 E C 0.294 176.586 176.600 -0.513 0.000 0.989 399 E CA 1.237 57.256 56.400 -0.635 0.000 0.800 399 E CB 0.252 29.810 29.700 -0.237 0.000 0.746 399 E HN 0.829 nan 8.360 nan 0.000 0.452 400 N N 1.479 119.924 118.700 -0.425 0.000 2.804 400 N HA 0.255 4.995 4.740 -0.000 0.000 0.251 400 N C -2.738 172.489 175.510 -0.472 0.000 1.250 400 N CA -1.214 51.603 53.050 -0.388 0.000 0.820 400 N CB 1.717 40.043 38.487 -0.268 0.000 1.156 400 N HN 0.032 nan 8.380 nan 0.000 0.512 401 P HA 0.040 nan 4.420 nan 0.000 0.267 401 P C 1.083 178.002 177.300 -0.635 0.000 1.200 401 P CA -0.051 62.757 63.100 -0.487 0.000 0.772 401 P CB 1.076 32.573 31.700 -0.338 0.000 0.855 402 V N -0.650 118.846 119.914 -0.697 0.000 0.489 402 V HA -0.316 3.803 4.120 -0.000 0.000 0.092 402 V C 0.417 176.207 176.094 -0.507 0.000 2.367 402 V CA 2.354 64.212 62.300 -0.736 0.000 3.630 402 V CB -2.719 28.408 31.823 -1.160 0.000 0.914 402 V HN 0.765 nan 8.190 nan 0.000 0.957 403 Y N -2.390 117.580 120.300 -0.550 0.000 2.562 403 Y HA 0.903 5.453 4.550 -0.000 0.000 0.345 403 Y C -0.041 175.720 175.900 -0.232 0.000 1.045 403 Y CA -0.631 57.242 58.100 -0.379 0.000 1.028 403 Y CB 1.786 39.995 38.460 -0.419 0.000 1.297 403 Y HN 0.229 nan 8.280 nan 0.000 0.463 404 A N 0.906 123.747 122.820 0.034 0.000 2.585 404 A HA 0.248 4.568 4.320 -0.000 0.000 0.266 404 A C -0.405 177.259 177.584 0.133 0.000 1.178 404 A CA 0.202 52.252 52.037 0.022 0.000 0.966 404 A CB 0.029 19.008 19.000 -0.034 0.000 1.170 404 A HN 0.644 nan 8.150 nan 0.000 0.558 405 D N 1.573 122.100 120.400 0.212 0.000 2.434 405 D HA 0.335 4.975 4.640 -0.000 0.000 0.275 405 D C -2.549 173.904 176.300 0.256 0.000 1.172 405 D CA -1.459 52.666 54.000 0.207 0.000 0.916 405 D CB 1.554 42.453 40.800 0.165 0.000 1.041 405 D HN 0.226 nan 8.370 nan 0.000 0.501 406 P HA 0.362 nan 4.420 nan 0.000 0.297 406 P C 0.431 177.931 177.300 0.333 0.000 1.307 406 P CA -0.493 62.812 63.100 0.341 0.000 0.773 406 P CB 0.601 32.578 31.700 0.462 0.000 1.265 407 G N -0.016 108.925 108.800 0.235 0.000 2.305 407 G HA2 0.121 4.081 3.960 -0.000 0.000 0.243 407 G HA3 0.121 4.081 3.960 -0.000 0.000 0.243 407 G C 1.261 176.182 174.900 0.034 0.000 1.288 407 G CA 0.214 45.365 45.100 0.085 0.000 0.901 407 G HN 0.519 nan 8.290 nan 0.000 0.516 408 S N 1.425 116.845 115.700 -0.466 0.000 2.469 408 S HA -0.142 4.327 4.470 -0.000 0.000 0.238 408 S C 1.441 176.093 174.600 0.087 0.000 0.998 408 S CA 1.213 58.990 58.200 -0.704 0.000 0.957 408 S CB 0.006 62.426 63.200 -1.299 0.000 0.764 408 S HN 0.524 nan 8.310 nan 0.000 0.514 409 N N 0.980 119.782 118.700 0.170 0.000 2.416 409 N HA 0.176 4.916 4.740 -0.000 0.000 0.267 409 N C 0.718 176.537 175.510 0.515 0.000 1.294 409 N CA 0.532 53.804 53.050 0.371 0.000 0.891 409 N CB 0.564 39.109 38.487 0.098 0.000 1.238 409 N HN 0.558 nan 8.380 nan 0.000 0.508 410 T N -3.775 111.063 114.554 0.472 0.000 3.069 410 T HA 0.224 4.574 4.350 -0.000 0.000 0.252 410 T C 0.105 174.960 174.700 0.259 0.000 1.053 410 T CA -0.177 62.140 62.100 0.363 0.000 0.964 410 T CB -0.145 68.874 68.868 0.252 0.000 1.005 410 T HN 0.039 nan 8.240 nan 0.000 0.532 411 W N 0.741 122.223 121.300 0.303 0.000 2.478 411 W HA 0.605 5.265 4.660 -0.000 0.000 0.318 411 W C 0.673 177.380 176.519 0.315 0.000 1.062 411 W CA -2.385 55.132 57.345 0.287 0.000 1.210 411 W CB 0.834 30.462 29.460 0.280 0.000 1.325 411 W HN -0.024 nan 8.180 nan 0.000 0.496 412 F N 2.410 122.539 119.950 0.300 0.000 2.202 412 F HA -0.106 4.421 4.527 -0.000 0.000 0.301 412 F C 1.952 177.867 175.800 0.191 0.000 1.082 412 F CA 2.284 60.441 58.000 0.263 0.000 1.313 412 F CB -0.603 38.488 39.000 0.152 0.000 1.024 412 F HN 0.481 nan 8.300 nan 0.000 0.495 413 G N 0.652 109.424 108.800 -0.047 0.000 2.505 413 G HA2 -0.326 3.634 3.960 -0.000 0.000 0.220 413 G HA3 -0.326 3.634 3.960 -0.000 0.000 0.220 413 G C 1.606 175.926 174.900 -0.966 0.000 1.145 413 G CA 1.209 45.833 45.100 -0.794 0.000 0.761 413 G HN 0.304 nan 8.290 nan 0.000 0.571 414 M N 0.269 119.758 119.600 -0.186 0.000 2.202 414 M HA -0.069 4.410 4.480 -0.000 0.000 0.262 414 M C 2.678 179.095 176.300 0.195 0.000 1.063 414 M CA 0.996 56.391 55.300 0.158 0.000 1.097 414 M CB -0.958 31.801 32.600 0.265 0.000 1.382 414 M HN 0.266 nan 8.290 nan 0.000 0.413 415 Q N 0.033 119.984 119.800 0.252 0.000 2.020 415 Q HA -0.114 4.225 4.340 -0.000 0.000 0.202 415 Q C 2.294 178.402 176.000 0.179 0.000 0.982 415 Q CA 2.055 58.105 55.803 0.412 0.000 0.838 415 Q CB -1.062 27.877 28.738 0.336 0.000 0.899 415 Q HN 0.619 nan 8.270 nan 0.000 0.423 416 V N -2.618 117.249 119.914 -0.079 0.000 2.379 416 V HA -0.110 4.010 4.120 -0.000 0.000 0.245 416 V C 2.115 178.303 176.094 0.157 0.000 1.044 416 V CA 1.120 63.447 62.300 0.045 0.000 1.036 416 V CB -1.151 30.700 31.823 0.046 0.000 0.664 416 V HN 0.195 nan 8.190 nan 0.000 0.453 417 W N 0.977 122.378 121.300 0.169 0.000 2.335 417 W HA -0.127 4.533 4.660 -0.000 0.000 0.311 417 W C 3.202 179.792 176.519 0.119 0.000 1.213 417 W CA 1.986 59.431 57.345 0.165 0.000 1.274 417 W CB -1.450 28.068 29.460 0.098 0.000 1.148 417 W HN 0.424 nan 8.180 nan 0.000 0.498 418 S N -0.496 115.406 115.700 0.337 0.000 2.357 418 S HA -0.112 4.358 4.470 -0.000 0.000 0.221 418 S C 1.876 176.611 174.600 0.225 0.000 1.031 418 S CA 1.200 59.575 58.200 0.292 0.000 0.982 418 S CB -0.273 63.093 63.200 0.277 0.000 0.853 418 S HN -0.092 nan 8.310 nan 0.000 0.458 419 M N 1.591 121.222 119.600 0.052 0.000 2.374 419 M HA 0.012 4.491 4.480 -0.000 0.000 0.264 419 M C 2.123 178.333 176.300 -0.149 0.000 1.067 419 M CA 0.953 56.089 55.300 -0.273 0.000 1.103 419 M CB -1.344 30.660 32.600 -0.992 0.000 1.402 419 M HN 0.431 nan 8.290 nan 0.000 0.444 420 Q N 1.127 120.945 119.800 0.030 0.000 2.124 420 Q HA -0.161 4.179 4.340 -0.000 0.000 0.202 420 Q C 1.882 177.915 176.000 0.055 0.000 0.977 420 Q CA 1.592 57.475 55.803 0.133 0.000 0.850 420 Q CB -0.083 28.834 28.738 0.298 0.000 0.901 420 Q HN 0.484 nan 8.270 nan 0.000 0.429 421 R N -0.775 119.759 120.500 0.057 0.000 2.090 421 R HA -0.026 4.313 4.340 -0.000 0.000 0.228 421 R C 2.424 178.729 176.300 0.007 0.000 1.110 421 R CA 1.145 57.262 56.100 0.028 0.000 0.973 421 R CB -0.129 30.241 30.300 0.117 0.000 0.869 421 R HN 0.061 nan 8.270 nan 0.000 0.440 422 V N 0.975 120.854 119.914 -0.059 0.000 2.427 422 V HA -0.183 3.937 4.120 -0.000 0.000 0.248 422 V C 2.346 178.439 176.094 -0.002 0.000 1.051 422 V CA 1.884 64.111 62.300 -0.123 0.000 1.048 422 V CB -0.578 31.034 31.823 -0.351 0.000 0.666 422 V HN 0.390 nan 8.190 nan 0.000 0.456 423 A N -0.553 122.281 122.820 0.023 0.000 1.930 423 A HA -0.200 4.120 4.320 -0.000 0.000 0.217 423 A C 2.212 179.848 177.584 0.086 0.000 1.175 423 A CA 1.611 53.755 52.037 0.179 0.000 0.627 423 A CB -0.381 18.764 19.000 0.241 0.000 0.815 423 A HN 0.581 nan 8.150 nan 0.000 0.443 424 E N -0.849 119.224 120.200 -0.212 0.000 2.106 424 E HA -0.156 4.194 4.350 -0.000 0.000 0.192 424 E C 1.929 178.526 176.600 -0.004 0.000 0.984 424 E CA 1.081 57.203 56.400 -0.464 0.000 0.806 424 E CB -0.172 29.007 29.700 -0.868 0.000 0.750 424 E HN 0.517 nan 8.360 nan 0.000 0.458 425 L N 0.408 121.703 121.223 0.119 0.000 2.027 425 L HA -0.201 4.139 4.340 -0.000 0.000 0.206 425 L C 2.283 179.161 176.870 0.014 0.000 1.074 425 L CA 1.706 56.597 54.840 0.085 0.000 0.745 425 L CB -0.745 41.346 42.059 0.054 0.000 0.898 425 L HN 0.138 nan 8.230 nan 0.000 0.433 426 Y N -0.895 119.404 120.300 -0.000 0.000 2.165 426 Y HA -0.341 4.209 4.550 -0.000 0.000 0.286 426 Y C 2.518 178.461 175.900 0.072 0.000 1.155 426 Y CA 2.037 60.160 58.100 0.038 0.000 1.164 426 Y CB -0.990 37.543 38.460 0.122 0.000 0.978 426 Y HN 0.441 nan 8.280 nan 0.000 0.513 427 Y N 1.080 121.320 120.300 -0.101 0.000 2.145 427 Y HA -0.160 4.390 4.550 -0.000 0.000 0.286 427 Y C 2.177 178.014 175.900 -0.104 0.000 1.145 427 Y CA 2.209 60.231 58.100 -0.129 0.000 1.148 427 Y CB -0.324 38.230 38.460 0.156 0.000 0.981 427 Y HN -0.071 nan 8.280 nan 0.000 0.507 428 K N -0.650 119.658 120.400 -0.153 0.000 2.155 428 K HA -0.039 4.281 4.320 -0.000 0.000 0.203 428 K C 1.901 178.264 176.600 -0.394 0.000 1.052 428 K CA 1.730 57.842 56.287 -0.293 0.000 0.948 428 K CB -0.492 31.855 32.500 -0.255 0.000 0.728 428 K HN 0.593 nan 8.250 nan 0.000 0.448 429 T N -4.672 109.642 114.554 -0.401 0.000 2.959 429 T HA 0.214 4.564 4.350 -0.000 0.000 0.254 429 T C 1.285 175.884 174.700 -0.168 0.000 1.003 429 T CA 0.658 62.575 62.100 -0.305 0.000 0.950 429 T CB 0.615 69.240 68.868 -0.406 0.000 1.090 429 T HN 0.223 nan 8.240 nan 0.000 0.503 430 G N 2.185 110.882 108.800 -0.172 0.000 2.168 430 G HA2 -0.266 3.693 3.960 -0.000 0.000 0.257 430 G HA3 -0.266 3.693 3.960 -0.000 0.000 0.257 430 G C -0.193 174.789 174.900 0.136 0.000 0.997 430 G CA 0.266 45.324 45.100 -0.070 0.000 0.708 430 G HN 0.777 nan 8.290 nan 0.000 0.520 431 D N 0.346 120.813 120.400 0.111 0.000 2.581 431 D HA 0.272 4.912 4.640 -0.000 0.000 0.238 431 D C 1.707 178.101 176.300 0.157 0.000 1.145 431 D CA 0.679 54.743 54.000 0.107 0.000 0.866 431 D CB 0.670 41.502 40.800 0.052 0.000 1.151 431 D HN 0.462 nan 8.370 nan 0.000 0.500 432 A N 5.722 128.612 122.820 0.116 0.000 1.940 432 A HA -0.221 4.099 4.320 -0.000 0.000 0.219 432 A C 2.193 179.816 177.584 0.065 0.000 1.176 432 A CA 1.229 53.326 52.037 0.100 0.000 0.631 432 A CB -0.103 18.951 19.000 0.089 0.000 0.814 432 A HN 0.721 nan 8.150 nan 0.000 0.446 433 R N -0.557 119.982 120.500 0.064 0.000 2.075 433 R HA -0.041 4.299 4.340 -0.000 0.000 0.232 433 R C 2.475 178.767 176.300 -0.014 0.000 1.126 433 R CA 1.220 57.348 56.100 0.047 0.000 0.963 433 R CB -0.457 29.888 30.300 0.075 0.000 0.858 433 R HN 0.500 nan 8.270 nan 0.000 0.435 434 A N 1.438 124.247 122.820 -0.018 0.000 1.930 434 A HA -0.191 4.129 4.320 -0.000 0.000 0.217 434 A C 2.057 179.513 177.584 -0.213 0.000 1.175 434 A CA 1.372 53.358 52.037 -0.086 0.000 0.627 434 A CB -0.342 18.670 19.000 0.020 0.000 0.815 434 A HN 0.230 nan 8.150 nan 0.000 0.443 435 K N 0.016 120.267 120.400 -0.249 0.000 2.002 435 K HA -0.210 4.110 4.320 -0.000 0.000 0.209 435 K C 2.190 178.684 176.600 -0.176 0.000 1.048 435 K CA 1.878 57.908 56.287 -0.428 0.000 0.930 435 K CB -0.238 32.153 32.500 -0.183 0.000 0.714 435 K HN 0.411 nan 8.250 nan 0.000 0.438 436 K N 0.722 121.079 120.400 -0.072 0.000 2.044 436 K HA -0.163 4.157 4.320 -0.000 0.000 0.210 436 K C 2.207 178.771 176.600 -0.060 0.000 1.049 436 K CA 1.521 57.793 56.287 -0.024 0.000 0.927 436 K CB -0.132 32.374 32.500 0.010 0.000 0.713 436 K HN 0.163 nan 8.250 nan 0.000 0.443 437 L N 0.700 121.857 121.223 -0.109 0.000 2.017 437 L HA -0.218 4.121 4.340 -0.000 0.000 0.208 437 L C 2.430 179.253 176.870 -0.080 0.000 1.073 437 L CA 1.219 55.982 54.840 -0.128 0.000 0.745 437 L CB -0.345 41.601 42.059 -0.189 0.000 0.894 437 L HN 0.253 nan 8.230 nan 0.000 0.432 438 L N -0.818 120.315 121.223 -0.150 0.000 2.093 438 L HA -0.207 4.133 4.340 -0.000 0.000 0.208 438 L C 2.251 178.986 176.870 -0.225 0.000 1.085 438 L CA 0.869 55.587 54.840 -0.204 0.000 0.755 438 L CB -0.617 41.245 42.059 -0.327 0.000 0.904 438 L HN 0.274 nan 8.230 nan 0.000 0.435 439 D N 0.245 120.599 120.400 -0.078 0.000 2.104 439 D HA -0.230 4.409 4.640 -0.000 0.000 0.194 439 D C 2.121 178.469 176.300 0.081 0.000 0.994 439 D CA 1.379 55.418 54.000 0.065 0.000 0.830 439 D CB 0.004 40.881 40.800 0.128 0.000 0.959 439 D HN 0.231 nan 8.370 nan 0.000 0.452 440 K N -0.801 119.655 120.400 0.094 0.000 2.116 440 K HA -0.118 4.201 4.320 -0.000 0.000 0.203 440 K C 2.143 178.865 176.600 0.204 0.000 1.052 440 K CA 0.527 56.896 56.287 0.136 0.000 0.952 440 K CB -0.102 32.471 32.500 0.122 0.000 0.729 440 K HN 0.125 nan 8.250 nan 0.000 0.446 441 W N 1.161 122.477 121.300 0.028 0.000 2.379 441 W HA -0.123 4.537 4.660 -0.000 0.000 0.307 441 W C 1.906 178.536 176.519 0.186 0.000 1.200 441 W CA 2.164 59.592 57.345 0.138 0.000 1.297 441 W CB -0.299 29.201 29.460 0.067 0.000 1.140 441 W HN 0.141 nan 8.180 nan 0.000 0.507 442 A N 0.316 123.275 122.820 0.232 0.000 1.933 442 A HA -0.228 4.092 4.320 -0.000 0.000 0.218 442 A C 2.005 179.578 177.584 -0.019 0.000 1.175 442 A CA 1.977 54.027 52.037 0.023 0.000 0.628 442 A CB -0.895 17.988 19.000 -0.195 0.000 0.814 442 A HN 0.396 nan 8.150 nan 0.000 0.444 443 K N -1.683 118.751 120.400 0.057 0.000 2.097 443 K HA -0.199 4.120 4.320 -0.000 0.000 0.205 443 K C 1.812 178.434 176.600 0.037 0.000 1.050 443 K CA 1.543 57.871 56.287 0.068 0.000 0.938 443 K CB -0.307 32.258 32.500 0.110 0.000 0.718 443 K HN 0.664 nan 8.250 nan 0.000 0.442 444 W N 1.307 122.524 121.300 -0.138 0.000 2.354 444 W HA -0.201 4.459 4.660 -0.000 0.000 0.315 444 W C 1.659 178.034 176.519 -0.240 0.000 1.206 444 W CA 1.150 58.389 57.345 -0.176 0.000 1.290 444 W CB -0.555 28.782 29.460 -0.206 0.000 1.152 444 W HN 0.113 nan 8.180 nan 0.000 0.489 445 I N 1.890 121.992 120.570 -0.780 0.000 2.394 445 I HA -0.256 3.914 4.170 -0.000 0.000 0.251 445 I C 1.924 177.705 176.117 -0.561 0.000 1.136 445 I CA 1.732 62.414 61.300 -1.029 0.000 1.425 445 I CB -0.897 36.510 38.000 -0.988 0.000 1.079 445 I HN 0.021 nan 8.210 nan 0.000 0.425 446 N N 0.800 119.309 118.700 -0.318 0.000 2.289 446 N HA -0.075 4.665 4.740 -0.000 0.000 0.184 446 N C 1.741 177.148 175.510 -0.173 0.000 1.016 446 N CA 1.326 54.279 53.050 -0.161 0.000 0.872 446 N CB -0.423 38.041 38.487 -0.038 0.000 0.973 446 N HN 0.551 nan 8.380 nan 0.000 0.433 447 G N -0.124 108.539 108.800 -0.229 0.000 2.985 447 G HA2 -0.056 3.904 3.960 -0.000 0.000 0.209 447 G HA3 -0.056 3.904 3.960 -0.000 0.000 0.209 447 G C 1.098 175.848 174.900 -0.249 0.000 1.165 447 G CA 0.078 45.068 45.100 -0.184 0.000 0.776 447 G HN 0.148 nan 8.290 nan 0.000 0.541 448 E N 0.022 119.992 120.200 -0.382 0.000 2.501 448 E HA 0.216 4.566 4.350 -0.000 0.000 0.201 448 E C 0.313 176.733 176.600 -0.300 0.000 1.016 448 E CA -0.239 55.950 56.400 -0.352 0.000 0.920 448 E CB 0.828 30.171 29.700 -0.594 0.000 1.023 448 E HN 0.404 nan 8.360 nan 0.000 0.474 449 I N 1.862 122.244 120.570 -0.313 0.000 2.342 449 I HA 0.155 4.325 4.170 -0.000 0.000 0.291 449 I C 0.243 176.112 176.117 -0.414 0.000 1.010 449 I CA -0.184 60.896 61.300 -0.366 0.000 1.308 449 I CB 0.764 38.543 38.000 -0.369 0.000 1.400 449 I HN -0.418 nan 8.210 nan 0.000 0.488 450 K N 6.701 126.829 120.400 -0.453 0.000 2.358 450 K HA 0.512 4.832 4.320 -0.000 0.000 0.260 450 K C -1.334 175.043 176.600 -0.371 0.000 0.956 450 K CA -0.553 55.517 56.287 -0.362 0.000 0.834 450 K CB 1.784 34.085 32.500 -0.331 0.000 1.102 450 K HN 0.253 nan 8.250 nan 0.000 0.431 451 F N 1.896 121.852 119.950 0.011 0.000 2.427 451 F HA 0.310 4.837 4.527 -0.000 0.000 0.346 451 F C 0.703 176.520 175.800 0.028 0.000 1.120 451 F CA -0.815 57.219 58.000 0.058 0.000 1.033 451 F CB 1.038 40.054 39.000 0.027 0.000 1.126 451 F HN 0.372 nan 8.300 nan 0.000 0.462 452 N N 1.307 120.142 118.700 0.225 0.000 2.495 452 N HA 0.358 5.098 4.740 -0.000 0.000 0.280 452 N C 0.784 176.357 175.510 0.105 0.000 1.168 452 N CA -0.146 52.973 53.050 0.114 0.000 0.978 452 N CB 1.576 40.103 38.487 0.068 0.000 1.191 452 N HN 0.678 nan 8.380 nan 0.000 0.497 453 A N 0.397 123.249 122.820 0.054 0.000 2.019 453 A HA -0.171 4.149 4.320 -0.000 0.000 0.219 453 A C 1.058 178.660 177.584 0.030 0.000 1.164 453 A CA 1.518 53.576 52.037 0.035 0.000 0.644 453 A CB -0.360 18.649 19.000 0.014 0.000 0.805 453 A HN 0.752 nan 8.150 nan 0.000 0.449 454 D N -2.170 118.249 120.400 0.031 0.000 2.319 454 D HA 0.279 4.919 4.640 -0.000 0.000 0.230 454 D C 1.124 177.442 176.300 0.031 0.000 1.094 454 D CA 0.789 54.798 54.000 0.015 0.000 0.856 454 D CB -0.556 40.241 40.800 -0.005 0.000 0.915 454 D HN 0.698 nan 8.370 nan 0.000 0.517 455 G N 0.242 109.088 108.800 0.077 0.000 2.199 455 G HA2 -0.293 3.667 3.960 -0.000 0.000 0.254 455 G HA3 -0.293 3.667 3.960 -0.000 0.000 0.254 455 G C 0.581 175.622 174.900 0.235 0.000 0.982 455 G CA 0.595 45.768 45.100 0.122 0.000 0.632 455 G HN 0.778 nan 8.290 nan 0.000 0.529 456 T N -0.834 113.845 114.554 0.208 0.000 2.824 456 T HA 0.792 5.142 4.350 -0.000 0.000 0.277 456 T C 0.031 174.967 174.700 0.393 0.000 0.975 456 T CA 0.180 62.459 62.100 0.299 0.000 0.966 456 T CB 1.878 70.820 68.868 0.123 0.000 1.054 456 T HN 1.593 nan 8.240 nan 0.000 0.533 457 F N -2.066 117.969 119.950 0.143 0.000 2.745 457 F HA 0.768 5.295 4.527 -0.000 0.000 0.316 457 F C -1.305 174.436 175.800 -0.098 0.000 1.155 457 F CA -1.316 56.672 58.000 -0.021 0.000 0.937 457 F CB 1.512 40.468 39.000 -0.073 0.000 1.361 457 F HN 0.655 nan 8.300 nan 0.000 0.472 458 Q N 1.717 121.459 119.800 -0.097 0.000 2.377 458 Q HA 0.757 5.097 4.340 -0.000 0.000 0.279 458 Q C -1.350 174.618 176.000 -0.053 0.000 1.049 458 Q CA -0.969 54.738 55.803 -0.160 0.000 0.825 458 Q CB 3.592 32.230 28.738 -0.167 0.000 1.401 458 Q HN 0.816 nan 8.270 nan 0.000 0.404 459 I N -2.682 117.876 120.570 -0.020 0.000 3.074 459 I HA 0.698 4.868 4.170 -0.000 0.000 0.310 459 I C -2.780 173.212 176.117 -0.208 0.000 1.153 459 I CA -3.148 58.082 61.300 -0.116 0.000 0.993 459 I CB 2.148 40.054 38.000 -0.156 0.000 1.237 459 I HN 0.281 nan 8.210 nan 0.000 0.443 460 P HA 0.068 nan 4.420 nan 0.000 0.266 460 P C -0.272 176.726 177.300 -0.502 0.000 1.195 460 P CA 0.299 62.931 63.100 -0.781 0.000 0.768 460 P CB 1.037 32.185 31.700 -0.921 0.000 0.838 461 S N 1.056 116.547 115.700 -0.349 0.000 3.334 461 S HA 0.144 4.613 4.470 -0.000 0.000 0.224 461 S C 0.210 174.674 174.600 -0.228 0.000 0.959 461 S CA 0.395 58.496 58.200 -0.166 0.000 0.815 461 S CB -0.077 63.006 63.200 -0.195 0.000 0.861 461 S HN 0.414 nan 8.310 nan 0.000 0.596 462 T N 3.718 118.053 114.554 -0.366 0.000 2.795 462 T HA 0.659 5.009 4.350 -0.000 0.000 0.282 462 T C -0.195 174.357 174.700 -0.246 0.000 0.980 462 T CA -0.370 61.489 62.100 -0.401 0.000 1.012 462 T CB 0.896 69.505 68.868 -0.431 0.000 0.936 462 T HN 0.517 nan 8.240 nan 0.000 0.457 463 I N -0.145 120.342 120.570 -0.138 0.000 3.002 463 I HA 0.916 5.086 4.170 -0.000 0.000 0.310 463 I C -1.125 174.895 176.117 -0.163 0.000 1.087 463 I CA -1.096 60.107 61.300 -0.160 0.000 1.017 463 I CB 2.601 40.539 38.000 -0.105 0.000 1.226 463 I HN 0.379 nan 8.210 nan 0.000 0.443 464 D N 1.617 121.822 120.400 -0.326 0.000 2.531 464 D HA 0.650 5.290 4.640 -0.000 0.000 0.244 464 D C -2.065 173.945 176.300 -0.483 0.000 1.090 464 D CA -0.208 53.668 54.000 -0.208 0.000 0.989 464 D CB 1.999 42.744 40.800 -0.092 0.000 1.433 464 D HN 0.572 nan 8.370 nan 0.000 0.492 465 W N 0.292 121.598 121.300 0.011 0.000 2.950 465 W HA 0.577 5.236 4.660 -0.000 0.000 0.340 465 W C -0.566 175.969 176.519 0.027 0.000 1.139 465 W CA -0.644 56.708 57.345 0.011 0.000 1.188 465 W CB 1.746 31.210 29.460 0.008 0.000 1.426 465 W HN 0.131 nan 8.180 nan 0.000 0.531 466 E N 0.976 121.338 120.200 0.269 0.000 2.292 466 E HA 0.577 4.927 4.350 -0.000 0.000 0.272 466 E C 0.212 176.906 176.600 0.157 0.000 0.881 466 E CA -0.330 56.180 56.400 0.183 0.000 0.754 466 E CB 2.278 32.059 29.700 0.136 0.000 1.201 466 E HN 0.695 nan 8.360 nan 0.000 0.425 467 G N 2.201 111.070 108.800 0.115 0.000 2.632 467 G HA2 -0.203 3.756 3.960 -0.000 0.000 0.224 467 G HA3 -0.203 3.756 3.960 -0.000 0.000 0.224 467 G C -0.865 174.024 174.900 -0.019 0.000 1.341 467 G CA 0.012 45.138 45.100 0.044 0.000 0.880 467 G HN 0.670 nan 8.290 nan 0.000 0.566 468 Q N -1.123 118.574 119.800 -0.171 0.000 2.522 468 Q HA 0.717 5.057 4.340 -0.000 0.000 0.285 468 Q C -3.138 172.556 176.000 -0.511 0.000 0.982 468 Q CA -1.722 53.792 55.803 -0.481 0.000 0.805 468 Q CB 3.043 31.604 28.738 -0.295 0.000 1.457 468 Q HN 0.635 nan 8.270 nan 0.000 0.394 469 P HA 0.109 nan 4.420 nan 0.000 0.274 469 P C -0.835 176.350 177.300 -0.192 0.000 1.246 469 P CA -0.090 62.678 63.100 -0.554 0.000 0.795 469 P CB 0.637 31.717 31.700 -1.033 0.000 1.006 470 D N 0.231 120.627 120.400 -0.007 0.000 2.341 470 D HA 0.091 4.731 4.640 -0.000 0.000 0.245 470 D C 0.287 176.831 176.300 0.407 0.000 1.106 470 D CA 0.376 54.457 54.000 0.135 0.000 0.905 470 D CB 0.173 41.025 40.800 0.087 0.000 1.202 470 D HN 0.223 nan 8.370 nan 0.000 0.426 471 T N 1.743 116.492 114.554 0.325 0.000 2.933 471 T HA -0.108 4.242 4.350 -0.000 0.000 0.306 471 T C 0.264 175.182 174.700 0.363 0.000 1.045 471 T CA -0.039 62.280 62.100 0.366 0.000 1.143 471 T CB 0.315 69.281 68.868 0.163 0.000 1.003 471 T HN 0.250 nan 8.240 nan 0.000 0.540 472 W N 4.861 126.190 121.300 0.049 0.000 2.303 472 W HA 0.149 4.808 4.660 -0.000 0.000 0.318 472 W C 0.026 176.464 176.519 -0.135 0.000 1.362 472 W CA -0.499 56.823 57.345 -0.038 0.000 1.234 472 W CB 0.296 29.581 29.460 -0.292 0.000 1.248 472 W HN 0.476 nan 8.180 nan 0.000 0.546 473 N N 7.902 126.185 118.700 -0.695 0.000 2.626 473 N HA 0.211 4.951 4.740 -0.000 0.000 0.249 473 N C -1.944 172.987 175.510 -0.965 0.000 1.021 473 N CA -1.942 50.725 53.050 -0.637 0.000 0.886 473 N CB 1.639 39.909 38.487 -0.362 0.000 1.149 473 N HN 0.085 nan 8.380 nan 0.000 0.517 474 P HA -0.169 nan 4.420 nan 0.000 0.218 474 P C 1.167 178.274 177.300 -0.321 0.000 1.152 474 P CA 1.568 64.367 63.100 -0.502 0.000 0.857 474 P CB 0.354 31.947 31.700 -0.179 0.000 0.787 475 T N -2.373 112.014 114.554 -0.278 0.000 3.054 475 T HA -0.066 4.284 4.350 -0.000 0.000 0.259 475 T C 1.809 176.401 174.700 -0.180 0.000 1.092 475 T CA 0.719 62.718 62.100 -0.169 0.000 1.121 475 T CB -0.369 68.425 68.868 -0.124 0.000 0.912 475 T HN 0.101 nan 8.240 nan 0.000 0.489 476 Q N -0.304 119.334 119.800 -0.271 0.000 2.089 476 Q HA 0.304 4.644 4.340 -0.000 0.000 0.195 476 Q C 1.285 177.155 176.000 -0.216 0.000 0.963 476 Q CA 1.001 56.674 55.803 -0.216 0.000 0.834 476 Q CB -0.111 28.493 28.738 -0.223 0.000 0.906 476 Q HN 0.622 nan 8.270 nan 0.000 0.452 477 G N 0.031 108.566 108.800 -0.442 0.000 2.584 477 G HA2 -0.357 3.602 3.960 -0.000 0.000 0.229 477 G HA3 -0.357 3.602 3.960 -0.000 0.000 0.229 477 G C -0.929 173.972 174.900 0.003 0.000 1.320 477 G CA -0.116 44.806 45.100 -0.298 0.000 0.891 477 G HN 0.390 nan 8.290 nan 0.000 0.573 478 Y N 1.960 122.388 120.300 0.214 0.000 2.650 478 Y HA 0.370 4.920 4.550 -0.000 0.000 0.331 478 Y C 2.188 178.170 175.900 0.137 0.000 1.165 478 Y CA 1.202 59.476 58.100 0.290 0.000 1.473 478 Y CB 0.895 39.511 38.460 0.260 0.000 1.224 478 Y HN 0.986 nan 8.280 nan 0.000 0.533 479 T N 0.822 115.261 114.554 -0.191 0.000 3.057 479 T HA 0.275 4.625 4.350 -0.000 0.000 0.254 479 T C 1.415 175.813 174.700 -0.502 0.000 1.094 479 T CA 0.605 62.553 62.100 -0.253 0.000 1.088 479 T CB -0.163 68.632 68.868 -0.123 0.000 0.934 479 T HN 1.197 nan 8.240 nan 0.000 0.497 480 G N 1.770 109.867 108.800 -1.172 0.000 2.218 480 G HA2 -0.253 3.706 3.960 -0.000 0.000 0.216 480 G HA3 -0.253 3.706 3.960 -0.000 0.000 0.216 480 G C 0.182 174.769 174.900 -0.522 0.000 0.994 480 G CA -0.168 44.336 45.100 -0.993 0.000 0.637 480 G HN 0.570 nan 8.290 nan 0.000 0.505 481 N N -0.511 117.956 118.700 -0.389 0.000 2.678 481 N HA -0.214 4.526 4.740 -0.000 0.000 0.268 481 N C 1.422 176.793 175.510 -0.231 0.000 1.010 481 N CA 1.459 54.373 53.050 -0.227 0.000 0.784 481 N CB -1.220 37.164 38.487 -0.171 0.000 0.905 481 N HN 1.519 nan 8.380 nan 0.000 0.552 482 A N 0.398 123.106 122.820 -0.187 0.000 2.125 482 A HA -0.115 4.204 4.320 -0.000 0.000 0.219 482 A C 1.692 179.146 177.584 -0.216 0.000 1.156 482 A CA 1.020 52.969 52.037 -0.147 0.000 0.671 482 A CB 0.068 19.031 19.000 -0.062 0.000 0.794 482 A HN 0.478 nan 8.150 nan 0.000 0.459 483 N N -0.835 117.730 118.700 -0.225 0.000 2.230 483 N HA 0.146 4.886 4.740 -0.000 0.000 0.202 483 N C -0.610 174.712 175.510 -0.313 0.000 1.119 483 N CA 0.047 52.982 53.050 -0.193 0.000 0.851 483 N CB 0.626 39.065 38.487 -0.080 0.000 0.990 483 N HN 0.387 nan 8.380 nan 0.000 0.497 484 L N 1.964 122.894 121.223 -0.487 0.000 2.298 484 L HA 0.340 4.680 4.340 -0.000 0.000 0.284 484 L C -1.041 175.541 176.870 -0.479 0.000 1.013 484 L CA -0.483 54.141 54.840 -0.360 0.000 0.824 484 L CB 0.524 42.401 42.059 -0.302 0.000 1.221 484 L HN 0.052 nan 8.230 nan 0.000 0.418 485 H N 3.688 122.780 119.070 0.036 0.000 2.637 485 H HA 0.502 5.058 4.556 -0.000 0.000 0.363 485 H C -0.913 174.351 175.328 -0.107 0.000 1.131 485 H CA -0.637 55.392 56.048 -0.030 0.000 1.183 485 H CB 2.558 32.291 29.762 -0.048 0.000 1.637 485 H HN 0.445 nan 8.280 nan 0.000 0.531 486 V N 2.826 122.599 119.914 -0.235 0.000 2.713 486 V HA 0.390 4.510 4.120 -0.000 0.000 0.307 486 V C -0.854 174.985 176.094 -0.425 0.000 1.052 486 V CA -0.521 61.309 62.300 -0.783 0.000 0.967 486 V CB 1.303 32.437 31.823 -1.148 0.000 1.019 486 V HN 0.578 nan 8.190 nan 0.000 0.459 487 K N 4.866 124.988 120.400 -0.464 0.000 2.507 487 K HA 0.444 4.764 4.320 -0.000 0.000 0.251 487 K C -1.343 175.114 176.600 -0.238 0.000 0.943 487 K CA -0.539 55.602 56.287 -0.244 0.000 0.794 487 K CB 1.917 34.309 32.500 -0.181 0.000 1.188 487 K HN 0.459 nan 8.250 nan 0.000 0.428 488 V N 3.720 123.534 119.914 -0.167 0.000 2.405 488 V HA 0.025 4.144 4.120 -0.000 0.000 0.264 488 V C 1.559 177.497 176.094 -0.260 0.000 1.048 488 V CA -0.213 61.933 62.300 -0.257 0.000 0.966 488 V CB 0.855 32.467 31.823 -0.353 0.000 1.015 488 V HN 0.545 nan 8.190 nan 0.000 0.477 489 V N 4.483 124.240 119.914 -0.260 0.000 2.407 489 V HA 0.012 4.131 4.120 -0.000 0.000 0.245 489 V C 0.723 176.693 176.094 -0.207 0.000 1.041 489 V CA 1.640 63.823 62.300 -0.195 0.000 1.040 489 V CB -0.604 31.117 31.823 -0.169 0.000 0.671 489 V HN 1.121 nan 8.190 nan 0.000 0.455 490 N N -2.366 116.139 118.700 -0.324 0.000 2.823 490 N HA 0.388 5.128 4.740 -0.000 0.000 0.251 490 N C -1.502 173.732 175.510 -0.461 0.000 1.392 490 N CA -0.845 52.047 53.050 -0.263 0.000 0.864 490 N CB 0.984 39.386 38.487 -0.142 0.000 1.481 490 N HN 0.013 nan 8.380 nan 0.000 0.508 491 Y N -1.182 119.024 120.300 -0.157 0.000 2.567 491 Y HA 0.917 5.467 4.550 -0.000 0.000 0.333 491 Y C 1.038 176.841 175.900 -0.161 0.000 1.106 491 Y CA -0.243 57.749 58.100 -0.181 0.000 1.157 491 Y CB 2.108 40.455 38.460 -0.189 0.000 1.277 491 Y HN 0.960 nan 8.280 nan 0.000 0.490 492 G N -0.943 107.848 108.800 -0.015 0.000 2.606 492 G HA2 0.474 4.434 3.960 -0.000 0.000 0.300 492 G HA3 0.474 4.434 3.960 -0.000 0.000 0.300 492 G C -1.376 173.430 174.900 -0.156 0.000 1.360 492 G CA -0.922 44.135 45.100 -0.072 0.000 0.783 492 G HN 0.363 nan 8.290 nan 0.000 0.484 493 T N 1.221 115.647 114.554 -0.214 0.000 3.438 493 T HA 0.259 4.609 4.350 -0.000 0.000 0.244 493 T C -0.562 173.976 174.700 -0.269 0.000 1.269 493 T CA -0.367 61.477 62.100 -0.427 0.000 1.371 493 T CB 0.197 68.698 68.868 -0.612 0.000 1.002 493 T HN 0.472 nan 8.240 nan 0.000 0.637 494 D N 2.016 122.374 120.400 -0.069 0.000 2.346 494 D HA 0.104 4.744 4.640 -0.000 0.000 0.260 494 D C 1.254 177.572 176.300 0.031 0.000 1.252 494 D CA -0.173 53.846 54.000 0.032 0.000 0.895 494 D CB 0.786 41.703 40.800 0.193 0.000 1.097 494 D HN 0.341 nan 8.370 nan 0.000 0.489 495 L N 3.481 124.654 121.223 -0.082 0.000 2.131 495 L HA -0.062 4.278 4.340 -0.000 0.000 0.210 495 L C 2.485 179.350 176.870 -0.008 0.000 1.092 495 L CA 1.119 55.905 54.840 -0.089 0.000 0.759 495 L CB -0.316 41.594 42.059 -0.248 0.000 0.903 495 L HN 0.470 nan 8.230 nan 0.000 0.435 496 G N -0.671 108.093 108.800 -0.060 0.000 2.404 496 G HA2 -0.203 3.757 3.960 -0.000 0.000 0.215 496 G HA3 -0.203 3.757 3.960 -0.000 0.000 0.215 496 G C 1.603 176.720 174.900 0.363 0.000 1.174 496 G CA 0.833 45.894 45.100 -0.065 0.000 0.780 496 G HN 0.381 nan 8.290 nan 0.000 0.537 497 C N 1.026 120.561 119.300 0.391 0.000 2.425 497 C HA 0.196 4.656 4.460 -0.000 0.000 0.277 497 C C 3.534 178.738 174.990 0.357 0.000 1.280 497 C CA 0.746 59.979 59.018 0.359 0.000 1.744 497 C CB -0.918 27.044 27.740 0.370 0.000 1.989 497 C HN 0.557 nan 8.230 nan 0.000 0.491 498 A N 0.409 123.423 122.820 0.323 0.000 1.933 498 A HA -0.156 4.164 4.320 -0.000 0.000 0.218 498 A C 2.271 180.017 177.584 0.270 0.000 1.175 498 A CA 2.293 54.513 52.037 0.305 0.000 0.628 498 A CB -0.721 18.502 19.000 0.371 0.000 0.814 498 A HN 0.552 nan 8.150 nan 0.000 0.444 499 S N -0.603 115.275 115.700 0.295 0.000 2.368 499 S HA -0.131 4.339 4.470 -0.000 0.000 0.224 499 S C 2.335 177.130 174.600 0.324 0.000 1.029 499 S CA 1.419 59.815 58.200 0.326 0.000 0.988 499 S CB -0.347 63.072 63.200 0.364 0.000 0.838 499 S HN 0.693 nan 8.310 nan 0.000 0.462 500 S N 1.196 117.130 115.700 0.390 0.000 2.382 500 S HA -0.074 4.396 4.470 -0.000 0.000 0.228 500 S C 1.865 176.683 174.600 0.363 0.000 1.027 500 S CA 0.984 59.439 58.200 0.425 0.000 0.991 500 S CB -0.433 63.057 63.200 0.482 0.000 0.823 500 S HN 0.353 nan 8.310 nan 0.000 0.469 501 L N 1.973 123.407 121.223 0.352 0.000 2.017 501 L HA 0.115 4.455 4.340 -0.000 0.000 0.208 501 L C 2.487 179.548 176.870 0.319 0.000 1.073 501 L CA 2.196 57.265 54.840 0.382 0.000 0.745 501 L CB -1.354 40.938 42.059 0.388 0.000 0.894 501 L HN 0.310 nan 8.230 nan 0.000 0.432 502 A N -0.274 122.695 122.820 0.248 0.000 1.908 502 A HA -0.274 4.046 4.320 -0.000 0.000 0.218 502 A C 2.270 179.981 177.584 0.212 0.000 1.181 502 A CA 1.849 53.999 52.037 0.187 0.000 0.627 502 A CB -1.035 18.040 19.000 0.126 0.000 0.818 502 A HN 0.661 nan 8.150 nan 0.000 0.445 503 N N -0.157 118.684 118.700 0.236 0.000 2.043 503 N HA -0.150 4.590 4.740 -0.000 0.000 0.193 503 N C 1.743 177.465 175.510 0.353 0.000 1.037 503 N CA 2.361 55.563 53.050 0.253 0.000 0.851 503 N CB -0.693 37.968 38.487 0.290 0.000 1.027 503 N HN 0.425 nan 8.380 nan 0.000 0.422 504 T N 2.149 116.928 114.554 0.375 0.000 2.665 504 T HA -0.090 4.260 4.350 -0.000 0.000 0.268 504 T C 2.066 177.025 174.700 0.432 0.000 1.035 504 T CA 1.214 63.545 62.100 0.386 0.000 1.151 504 T CB -0.324 68.751 68.868 0.345 0.000 0.862 504 T HN 0.210 nan 8.240 nan 0.000 0.438 505 L N 0.629 122.097 121.223 0.409 0.000 2.131 505 L HA -0.103 4.237 4.340 -0.000 0.000 0.210 505 L C 2.868 179.968 176.870 0.383 0.000 1.092 505 L CA 1.076 56.167 54.840 0.418 0.000 0.759 505 L CB -1.012 41.240 42.059 0.321 0.000 0.903 505 L HN 0.321 nan 8.230 nan 0.000 0.435 506 T N -1.392 113.341 114.554 0.298 0.000 2.737 506 T HA -0.187 4.163 4.350 -0.000 0.000 0.265 506 T C 1.745 176.552 174.700 0.178 0.000 1.038 506 T CA 1.314 63.555 62.100 0.236 0.000 1.144 506 T CB -0.323 68.614 68.868 0.116 0.000 0.866 506 T HN 0.172 nan 8.240 nan 0.000 0.434 507 Y N 0.080 120.472 120.300 0.152 0.000 2.181 507 Y HA -0.108 4.441 4.550 -0.000 0.000 0.288 507 Y C 2.322 178.373 175.900 0.251 0.000 1.146 507 Y CA 0.922 59.056 58.100 0.056 0.000 1.164 507 Y CB -0.626 37.866 38.460 0.053 0.000 0.982 507 Y HN 0.269 nan 8.280 nan 0.000 0.515 508 Y N 0.066 120.615 120.300 0.415 0.000 2.145 508 Y HA -0.224 4.326 4.550 -0.000 0.000 0.286 508 Y C 2.386 178.522 175.900 0.395 0.000 1.145 508 Y CA 1.280 59.647 58.100 0.446 0.000 1.148 508 Y CB -0.830 37.854 38.460 0.373 0.000 0.981 508 Y HN 0.030 nan 8.280 nan 0.000 0.507 509 A N 0.727 123.675 122.820 0.213 0.000 1.902 509 A HA -0.114 4.205 4.320 -0.000 0.000 0.217 509 A C 2.457 180.155 177.584 0.190 0.000 1.181 509 A CA 2.013 54.124 52.037 0.123 0.000 0.623 509 A CB -1.560 17.589 19.000 0.247 0.000 0.818 509 A HN 0.639 nan 8.150 nan 0.000 0.443 510 A N -0.482 122.470 122.820 0.219 0.000 1.940 510 A HA -0.182 4.137 4.320 -0.000 0.000 0.219 510 A C 2.091 179.699 177.584 0.039 0.000 1.176 510 A CA 2.444 54.474 52.037 -0.011 0.000 0.631 510 A CB -0.328 18.530 19.000 -0.236 0.000 0.814 510 A HN 0.465 nan 8.150 nan 0.000 0.446 511 K N 0.137 120.587 120.400 0.085 0.000 2.128 511 K HA -0.016 4.304 4.320 -0.000 0.000 0.202 511 K C 2.215 178.783 176.600 -0.054 0.000 1.050 511 K CA 1.638 57.889 56.287 -0.061 0.000 0.966 511 K CB -0.273 32.015 32.500 -0.353 0.000 0.759 511 K HN 0.501 nan 8.250 nan 0.000 0.454 512 S N -1.292 114.399 115.700 -0.015 0.000 2.446 512 S HA 0.140 4.610 4.470 -0.000 0.000 0.225 512 S C 1.513 176.093 174.600 -0.033 0.000 1.016 512 S CA 0.598 58.784 58.200 -0.025 0.000 0.943 512 S CB -0.173 62.826 63.200 -0.335 0.000 0.786 512 S HN 0.513 nan 8.310 nan 0.000 0.508 513 G N 1.224 110.009 108.800 -0.025 0.000 2.143 513 G HA2 -0.259 3.701 3.960 -0.000 0.000 0.249 513 G HA3 -0.259 3.701 3.960 -0.000 0.000 0.249 513 G C -0.279 174.641 174.900 0.033 0.000 0.981 513 G CA 0.115 45.235 45.100 0.034 0.000 0.665 513 G HN 0.702 nan 8.290 nan 0.000 0.528 514 D N 0.375 120.766 120.400 -0.014 0.000 2.342 514 D HA 0.374 5.014 4.640 -0.000 0.000 0.260 514 D C 1.554 177.897 176.300 0.072 0.000 1.278 514 D CA -0.140 53.886 54.000 0.045 0.000 0.910 514 D CB 0.497 41.347 40.800 0.083 0.000 1.079 514 D HN 0.139 nan 8.370 nan 0.000 0.496 515 E N 1.994 122.231 120.200 0.060 0.000 2.106 515 E HA -0.121 4.229 4.350 -0.000 0.000 0.192 515 E C 1.600 178.222 176.600 0.037 0.000 0.984 515 E CA 0.933 57.354 56.400 0.034 0.000 0.806 515 E CB 0.022 29.738 29.700 0.026 0.000 0.750 515 E HN 0.574 nan 8.360 nan 0.000 0.458 516 T N 0.590 115.185 114.554 0.068 0.000 2.720 516 T HA -0.112 4.237 4.350 -0.000 0.000 0.268 516 T C 2.094 176.852 174.700 0.096 0.000 1.037 516 T CA 1.553 63.698 62.100 0.074 0.000 1.144 516 T CB -0.169 68.753 68.868 0.089 0.000 0.864 516 T HN 0.060 nan 8.240 nan 0.000 0.444 517 S N 0.447 116.239 115.700 0.153 0.000 2.368 517 S HA -0.023 4.446 4.470 -0.000 0.000 0.224 517 S C 2.094 176.771 174.600 0.129 0.000 1.029 517 S CA 0.681 59.004 58.200 0.204 0.000 0.988 517 S CB -0.190 63.244 63.200 0.391 0.000 0.838 517 S HN 0.391 nan 8.310 nan 0.000 0.462 518 R N 1.495 122.026 120.500 0.051 0.000 2.073 518 R HA -0.169 4.171 4.340 -0.000 0.000 0.234 518 R C 2.565 178.805 176.300 -0.099 0.000 1.134 518 R CA 1.838 57.880 56.100 -0.096 0.000 0.952 518 R CB -0.362 29.765 30.300 -0.288 0.000 0.850 518 R HN 0.656 nan 8.270 nan 0.000 0.433 519 Q N -0.490 119.265 119.800 -0.076 0.000 2.167 519 Q HA -0.106 4.234 4.340 -0.000 0.000 0.202 519 Q C 1.379 177.327 176.000 -0.086 0.000 0.970 519 Q CA 1.270 57.015 55.803 -0.096 0.000 0.855 519 Q CB -0.219 28.470 28.738 -0.082 0.000 0.911 519 Q HN 0.239 nan 8.270 nan 0.000 0.438 520 N N 1.349 120.051 118.700 0.004 0.000 2.188 520 N HA -0.054 4.686 4.740 -0.000 0.000 0.184 520 N C 1.809 177.360 175.510 0.068 0.000 1.018 520 N CA 1.486 54.595 53.050 0.098 0.000 0.858 520 N CB -0.358 38.225 38.487 0.160 0.000 0.989 520 N HN 0.448 nan 8.380 nan 0.000 0.426 521 A N 0.921 123.760 122.820 0.031 0.000 1.902 521 A HA -0.199 4.121 4.320 -0.000 0.000 0.217 521 A C 2.166 179.650 177.584 -0.166 0.000 1.181 521 A CA 1.565 53.604 52.037 0.004 0.000 0.623 521 A CB -0.663 18.381 19.000 0.074 0.000 0.818 521 A HN 0.407 nan 8.150 nan 0.000 0.443 522 Q N -0.271 119.355 119.800 -0.289 0.000 2.119 522 Q HA -0.158 4.182 4.340 -0.000 0.000 0.201 522 Q C 1.882 177.717 176.000 -0.273 0.000 0.972 522 Q CA 1.626 57.126 55.803 -0.505 0.000 0.847 522 Q CB -0.102 28.335 28.738 -0.502 0.000 0.903 522 Q HN 0.681 nan 8.270 nan 0.000 0.433 523 K N 0.093 120.356 120.400 -0.229 0.000 2.148 523 K HA -0.100 4.219 4.320 -0.000 0.000 0.204 523 K C 2.111 178.636 176.600 -0.125 0.000 1.050 523 K CA 0.979 57.094 56.287 -0.287 0.000 0.942 523 K CB -0.010 32.063 32.500 -0.712 0.000 0.724 523 K HN 0.245 nan 8.250 nan 0.000 0.446 524 L N 0.799 121.993 121.223 -0.049 0.000 2.027 524 L HA -0.178 4.162 4.340 -0.000 0.000 0.206 524 L C 2.316 179.161 176.870 -0.041 0.000 1.074 524 L CA 1.098 55.844 54.840 -0.156 0.000 0.745 524 L CB -0.401 41.568 42.059 -0.150 0.000 0.898 524 L HN 0.156 nan 8.230 nan 0.000 0.433 525 L N -0.537 120.698 121.223 0.020 0.000 2.046 525 L HA -0.242 4.098 4.340 -0.000 0.000 0.208 525 L C 2.268 179.314 176.870 0.293 0.000 1.077 525 L CA 1.150 56.102 54.840 0.187 0.000 0.747 525 L CB -0.652 41.394 42.059 -0.023 0.000 0.896 525 L HN 0.304 nan 8.230 nan 0.000 0.432 526 D N 0.142 120.635 120.400 0.155 0.000 2.097 526 D HA -0.135 4.505 4.640 -0.000 0.000 0.197 526 D C 2.252 178.701 176.300 0.249 0.000 0.984 526 D CA 1.497 55.613 54.000 0.192 0.000 0.826 526 D CB -0.089 40.753 40.800 0.069 0.000 0.973 526 D HN 0.290 nan 8.370 nan 0.000 0.460 527 A N 0.786 123.718 122.820 0.188 0.000 1.908 527 A HA -0.186 4.134 4.320 -0.000 0.000 0.218 527 A C 2.288 180.132 177.584 0.434 0.000 1.181 527 A CA 1.504 53.710 52.037 0.282 0.000 0.627 527 A CB -0.574 18.608 19.000 0.302 0.000 0.818 527 A HN 0.159 nan 8.150 nan 0.000 0.445 528 M N -1.930 117.908 119.600 0.396 0.000 2.132 528 M HA -0.128 4.352 4.480 -0.000 0.000 0.263 528 M C 2.261 178.736 176.300 0.292 0.000 1.065 528 M CA 1.426 56.941 55.300 0.358 0.000 1.122 528 M CB -0.312 32.308 32.600 0.034 0.000 1.365 528 M HN 0.820 nan 8.290 nan 0.000 0.411 529 W N 1.797 123.244 121.300 0.245 0.000 2.379 529 W HA -0.168 4.492 4.660 -0.000 0.000 0.307 529 W C 1.574 178.169 176.519 0.126 0.000 1.200 529 W CA 1.458 58.947 57.345 0.240 0.000 1.297 529 W CB -0.417 29.208 29.460 0.275 0.000 1.140 529 W HN 0.280 nan 8.180 nan 0.000 0.507 530 N N 0.333 119.178 118.700 0.242 0.000 2.354 530 N HA -0.115 4.625 4.740 -0.000 0.000 0.179 530 N C 0.939 176.422 175.510 -0.046 0.000 1.021 530 N CA 1.081 54.178 53.050 0.078 0.000 0.887 530 N CB -0.474 38.102 38.487 0.149 0.000 0.974 530 N HN 0.301 nan 8.380 nan 0.000 0.437 531 N N -0.634 118.044 118.700 -0.036 0.000 2.227 531 N HA 0.067 4.807 4.740 -0.000 0.000 0.196 531 N C 0.029 175.198 175.510 -0.569 0.000 1.142 531 N CA 0.199 53.068 53.050 -0.301 0.000 0.887 531 N CB 0.404 38.659 38.487 -0.387 0.000 1.022 531 N HN 0.279 nan 8.380 nan 0.000 0.500 532 Y N 0.183 120.431 120.300 -0.087 0.000 2.675 532 Y HA 0.350 4.900 4.550 -0.000 0.000 0.248 532 Y C 0.501 176.292 175.900 -0.183 0.000 1.161 532 Y CA -0.440 57.585 58.100 -0.126 0.000 1.203 532 Y CB 0.446 38.833 38.460 -0.122 0.000 1.262 532 Y HN -0.232 nan 8.280 nan 0.000 0.544 533 S N 1.958 117.575 115.700 -0.139 0.000 2.564 533 S HA 0.297 4.766 4.470 -0.000 0.000 0.278 533 S C -0.154 174.357 174.600 -0.148 0.000 1.333 533 S CA -0.247 57.819 58.200 -0.224 0.000 1.048 533 S CB 0.460 63.367 63.200 -0.488 0.000 0.900 533 S HN 0.508 nan 8.310 nan 0.000 0.505 534 D N -0.644 119.702 120.400 -0.090 0.000 2.652 534 D HA 0.301 4.940 4.640 -0.000 0.000 0.285 534 D C 0.789 177.068 176.300 -0.036 0.000 1.173 534 D CA -0.541 53.435 54.000 -0.040 0.000 0.981 534 D CB 0.006 40.832 40.800 0.042 0.000 1.440 534 D HN 0.320 nan 8.370 nan 0.000 0.485 535 S N -0.821 114.860 115.700 -0.031 0.000 2.469 535 S HA -0.146 4.324 4.470 -0.000 0.000 0.238 535 S C 1.003 175.589 174.600 -0.024 0.000 0.998 535 S CA 0.759 58.938 58.200 -0.035 0.000 0.957 535 S CB -0.479 62.696 63.200 -0.042 0.000 0.764 535 S HN 0.513 nan 8.310 nan 0.000 0.514 536 K N 0.749 121.131 120.400 -0.030 0.000 2.358 536 K HA 0.442 4.762 4.320 -0.000 0.000 0.200 536 K C 1.093 177.793 176.600 0.167 0.000 1.030 536 K CA 0.247 56.522 56.287 -0.021 0.000 1.097 536 K CB 0.870 33.139 32.500 -0.385 0.000 0.862 536 K HN 0.487 nan 8.250 nan 0.000 0.534 537 G N 1.837 110.717 108.800 0.134 0.000 2.013 537 G HA2 -0.060 3.900 3.960 -0.000 0.000 0.076 537 G HA3 -0.060 3.900 3.960 -0.000 0.000 0.076 537 G C -1.300 173.639 174.900 0.066 0.000 1.053 537 G CA -0.405 44.779 45.100 0.141 0.000 1.230 537 G HN 0.166 nan 8.290 nan 0.000 0.431 538 I N -1.000 119.591 120.570 0.036 0.000 2.865 538 I HA 0.906 5.076 4.170 -0.000 0.000 0.302 538 I C -0.232 175.816 176.117 -0.116 0.000 1.140 538 I CA -0.333 60.910 61.300 -0.096 0.000 1.021 538 I CB 2.363 40.158 38.000 -0.341 0.000 1.233 538 I HN 1.504 nan 8.210 nan 0.000 0.427 539 S N 2.202 117.838 115.700 -0.106 0.000 2.636 539 S HA 0.754 5.223 4.470 -0.000 0.000 0.266 539 S C -0.869 173.711 174.600 -0.034 0.000 1.147 539 S CA -0.490 57.595 58.200 -0.192 0.000 0.815 539 S CB 1.909 64.867 63.200 -0.403 0.000 1.119 539 S HN 1.100 nan 8.310 nan 0.000 0.470 540 T N -0.077 114.437 114.554 -0.066 0.000 2.802 540 T HA 0.564 4.914 4.350 -0.000 0.000 0.311 540 T C -1.606 173.075 174.700 -0.032 0.000 1.405 540 T CA -0.434 61.684 62.100 0.030 0.000 1.016 540 T CB 1.502 70.406 68.868 0.061 0.000 1.352 540 T HN 0.997 nan 8.240 nan 0.000 0.498 541 V N 3.995 123.902 119.914 -0.012 0.000 2.530 541 V HA 0.494 4.614 4.120 -0.000 0.000 0.282 541 V C 0.310 176.388 176.094 -0.027 0.000 1.048 541 V CA -0.128 62.157 62.300 -0.025 0.000 0.997 541 V CB 0.783 32.594 31.823 -0.020 0.000 0.987 541 V HN 0.876 nan 8.190 nan 0.000 0.477 542 E N 4.011 124.193 120.200 -0.030 0.000 2.317 542 E HA 0.541 4.891 4.350 -0.000 0.000 0.270 542 E C -1.214 175.366 176.600 -0.033 0.000 0.885 542 E CA -1.042 55.344 56.400 -0.023 0.000 0.760 542 E CB 1.935 31.631 29.700 -0.007 0.000 1.227 542 E HN 0.605 nan 8.360 nan 0.000 0.434 543 Q N 1.322 121.107 119.800 -0.025 0.000 2.288 543 Q HA 0.285 4.624 4.340 -0.000 0.000 0.254 543 Q C -0.471 175.488 176.000 -0.068 0.000 0.932 543 Q CA -0.651 55.127 55.803 -0.041 0.000 0.902 543 Q CB 1.142 29.869 28.738 -0.019 0.000 1.203 543 Q HN 0.281 nan 8.270 nan 0.000 0.415 544 R N 2.126 122.526 120.500 -0.167 0.000 2.937 544 R HA 0.156 4.496 4.340 -0.000 0.000 0.264 544 R C 0.876 177.092 176.300 -0.141 0.000 1.334 544 R CA -0.203 55.687 56.100 -0.350 0.000 1.516 544 R CB 0.251 29.900 30.300 -1.086 0.000 1.187 544 R HN 0.903 nan 8.270 nan 0.000 0.609 545 G N 0.781 109.592 108.800 0.019 0.000 2.479 545 G HA2 -0.215 3.745 3.960 -0.000 0.000 0.220 545 G HA3 -0.215 3.745 3.960 -0.000 0.000 0.220 545 G C 0.639 175.663 174.900 0.206 0.000 1.115 545 G CA 0.444 45.608 45.100 0.106 0.000 0.757 545 G HN 0.347 nan 8.290 nan 0.000 0.560 546 D N -0.875 119.639 120.400 0.190 0.000 2.339 546 D HA 0.050 4.690 4.640 -0.000 0.000 0.217 546 D C 1.244 177.421 176.300 -0.206 0.000 1.050 546 D CA -0.201 53.819 54.000 0.032 0.000 0.856 546 D CB 0.016 40.908 40.800 0.153 0.000 0.922 546 D HN 0.244 nan 8.370 nan 0.000 0.518 547 Y N 1.138 121.403 120.300 -0.059 0.000 2.483 547 Y HA -0.165 4.385 4.550 -0.000 0.000 0.291 547 Y C 2.123 177.955 175.900 -0.113 0.000 1.143 547 Y CA 0.415 58.535 58.100 0.033 0.000 1.289 547 Y CB -1.053 37.559 38.460 0.254 0.000 0.983 547 Y HN 0.383 nan 8.280 nan 0.000 0.556 548 H N -1.706 117.344 119.070 -0.034 0.000 2.489 548 H HA -0.025 4.531 4.556 -0.000 0.000 0.293 548 H C 1.908 177.122 175.328 -0.190 0.000 1.066 548 H CA 1.257 57.260 56.048 -0.076 0.000 1.305 548 H CB -0.457 29.261 29.762 -0.072 0.000 1.386 548 H HN 0.098 nan 8.280 nan 0.000 0.551 549 R N -0.465 119.376 120.500 -1.098 0.000 2.237 549 R HA -0.063 4.277 4.340 -0.000 0.000 0.219 549 R C 1.184 177.140 176.300 -0.573 0.000 1.080 549 R CA 0.955 56.423 56.100 -1.053 0.000 0.995 549 R CB -0.336 28.835 30.300 -1.882 0.000 0.875 549 R HN 0.298 nan 8.270 nan 0.000 0.462 550 F N 0.899 120.550 119.950 -0.500 0.000 2.091 550 F HA -0.204 4.323 4.527 -0.000 0.000 0.299 550 F C 1.987 177.909 175.800 0.204 0.000 1.103 550 F CA 1.579 59.581 58.000 0.003 0.000 1.228 550 F CB -0.001 39.016 39.000 0.028 0.000 0.984 550 F HN -0.051 nan 8.300 nan 0.000 0.477 551 L N -1.049 120.350 121.223 0.294 0.000 2.408 551 L HA 0.050 4.390 4.340 -0.000 0.000 0.215 551 L C 1.247 178.221 176.870 0.173 0.000 1.081 551 L CA 0.774 55.764 54.840 0.250 0.000 0.840 551 L CB -0.419 41.749 42.059 0.183 0.000 1.002 551 L HN 0.120 nan 8.230 nan 0.000 0.468 552 D N -1.956 118.508 120.400 0.106 0.000 2.398 552 D HA -0.044 4.596 4.640 -0.000 0.000 0.210 552 D C 0.919 177.269 176.300 0.084 0.000 1.094 552 D CA -0.182 53.878 54.000 0.099 0.000 0.839 552 D CB 0.080 40.947 40.800 0.113 0.000 0.963 552 D HN -0.011 nan 8.370 nan 0.000 0.506 553 Q N 1.674 121.514 119.800 0.067 0.000 2.323 553 Q HA 0.154 4.494 4.340 -0.000 0.000 0.257 553 Q C -0.476 175.635 176.000 0.184 0.000 1.022 553 Q CA -0.269 55.592 55.803 0.096 0.000 0.919 553 Q CB 0.706 29.488 28.738 0.072 0.000 1.220 553 Q HN 0.314 nan 8.270 nan 0.000 0.427 554 E N 2.481 122.779 120.200 0.163 0.000 2.366 554 E HA 0.310 4.660 4.350 -0.000 0.000 0.266 554 E C -1.107 175.615 176.600 0.203 0.000 1.051 554 E CA -0.555 55.949 56.400 0.173 0.000 0.884 554 E CB 0.833 30.623 29.700 0.150 0.000 1.006 554 E HN 0.462 nan 8.360 nan 0.000 0.417 555 V N 5.274 125.304 119.914 0.193 0.000 2.398 555 V HA 0.199 4.319 4.120 -0.000 0.000 0.286 555 V C -0.224 175.976 176.094 0.177 0.000 1.026 555 V CA -0.681 61.738 62.300 0.199 0.000 0.868 555 V CB 0.834 32.757 31.823 0.167 0.000 0.982 555 V HN 0.597 nan 8.190 nan 0.000 0.443 556 F N 5.936 125.935 119.950 0.080 0.000 2.495 556 F HA 0.545 5.072 4.527 -0.000 0.000 0.365 556 F C -0.115 175.690 175.800 0.009 0.000 1.090 556 F CA 0.109 58.142 58.000 0.054 0.000 1.235 556 F CB 0.849 39.886 39.000 0.062 0.000 1.119 556 F HN 0.256 nan 8.300 nan 0.000 0.562 557 V N 7.458 126.805 119.914 -0.944 0.000 2.577 557 V HA 0.338 4.458 4.120 -0.000 0.000 0.303 557 V C -2.225 173.267 176.094 -1.003 0.000 1.042 557 V CA -2.016 59.851 62.300 -0.722 0.000 0.872 557 V CB 1.757 33.406 31.823 -0.291 0.000 0.998 557 V HN 0.659 nan 8.190 nan 0.000 0.423 558 P HA 0.118 nan 4.420 nan 0.000 0.266 558 P C -0.200 177.034 177.300 -0.111 0.000 1.193 558 P CA 0.140 63.071 63.100 -0.282 0.000 0.770 558 P CB 0.435 32.088 31.700 -0.079 0.000 0.836 559 A N 2.821 125.630 122.820 -0.019 0.000 2.546 559 A HA 0.407 4.727 4.320 -0.000 0.000 0.243 559 A C 1.587 179.204 177.584 0.055 0.000 1.063 559 A CA 0.706 52.754 52.037 0.018 0.000 0.757 559 A CB -1.392 17.636 19.000 0.046 0.000 0.991 559 A HN 0.894 nan 8.150 nan 0.000 0.503 560 G N 0.826 109.651 108.800 0.042 0.000 2.184 560 G HA2 -0.294 3.666 3.960 -0.000 0.000 0.264 560 G HA3 -0.294 3.666 3.960 -0.000 0.000 0.264 560 G C 0.069 174.996 174.900 0.045 0.000 0.975 560 G CA 0.553 45.671 45.100 0.031 0.000 0.642 560 G HN 1.197 nan 8.290 nan 0.000 0.536 561 W N 2.407 123.647 121.300 -0.099 0.000 2.338 561 W HA 0.586 5.246 4.660 -0.000 0.000 0.307 561 W C 0.700 177.144 176.519 -0.125 0.000 1.167 561 W CA 0.424 57.699 57.345 -0.116 0.000 1.208 561 W CB 1.119 30.498 29.460 -0.135 0.000 1.228 561 W HN 0.477 nan 8.180 nan 0.000 0.499 562 T N 3.031 117.322 114.554 -0.438 0.000 2.909 562 T HA 0.895 5.245 4.350 -0.000 0.000 0.299 562 T C -0.368 173.872 174.700 -0.767 0.000 1.073 562 T CA -0.525 61.375 62.100 -0.334 0.000 0.999 562 T CB 1.687 70.419 68.868 -0.227 0.000 1.098 562 T HN 0.773 nan 8.240 nan 0.000 0.477 563 G N 1.092 109.651 108.800 -0.402 0.000 2.606 563 G HA2 0.675 4.635 3.960 -0.000 0.000 0.300 563 G HA3 0.675 4.635 3.960 -0.000 0.000 0.300 563 G C -2.127 172.709 174.900 -0.107 0.000 1.360 563 G CA -1.142 43.716 45.100 -0.403 0.000 0.783 563 G HN 0.796 nan 8.290 nan 0.000 0.484 564 K N 0.108 120.467 120.400 -0.067 0.000 2.464 564 K HA 0.503 4.823 4.320 -0.000 0.000 0.253 564 K C -0.479 176.192 176.600 0.119 0.000 0.933 564 K CA -0.996 55.304 56.287 0.021 0.000 0.801 564 K CB 2.358 34.856 32.500 -0.003 0.000 1.271 564 K HN 0.286 nan 8.250 nan 0.000 0.430 565 M N 1.698 121.368 119.600 0.116 0.000 2.202 565 M HA 0.168 4.648 4.480 -0.000 0.000 0.316 565 M C -1.616 174.695 176.300 0.020 0.000 1.138 565 M CA -2.211 53.161 55.300 0.121 0.000 1.151 565 M CB -0.296 32.308 32.600 0.007 0.000 1.422 565 M HN 0.284 nan 8.290 nan 0.000 0.471 566 P HA -0.164 nan 4.420 nan 0.000 0.216 566 P C 0.758 177.979 177.300 -0.132 0.000 1.150 566 P CA 1.415 64.403 63.100 -0.186 0.000 0.843 566 P CB -0.076 31.223 31.700 -0.667 0.000 0.787 567 N N -1.303 117.267 118.700 -0.216 0.000 2.461 567 N HA 0.016 4.756 4.740 -0.000 0.000 0.188 567 N C 1.233 176.668 175.510 -0.125 0.000 1.134 567 N CA 1.095 54.027 53.050 -0.197 0.000 0.878 567 N CB -0.687 37.620 38.487 -0.299 0.000 0.972 567 N HN 0.225 nan 8.380 nan 0.000 0.456 568 G N -0.180 108.575 108.800 -0.076 0.000 2.213 568 G HA2 -0.237 3.723 3.960 -0.000 0.000 0.226 568 G HA3 -0.237 3.723 3.960 -0.000 0.000 0.226 568 G C -0.580 174.292 174.900 -0.047 0.000 0.992 568 G CA 0.022 45.092 45.100 -0.050 0.000 0.632 568 G HN 0.443 nan 8.290 nan 0.000 0.511 569 D N 1.018 121.380 120.400 -0.063 0.000 2.531 569 D HA 0.336 4.976 4.640 -0.000 0.000 0.239 569 D C 0.852 177.150 176.300 -0.004 0.000 1.144 569 D CA 0.291 54.265 54.000 -0.043 0.000 0.869 569 D CB 1.478 42.243 40.800 -0.059 0.000 1.160 569 D HN 0.200 nan 8.370 nan 0.000 0.484 570 V N 4.292 124.206 119.914 0.001 0.000 2.530 570 V HA 0.157 4.277 4.120 -0.000 0.000 0.282 570 V C 0.748 176.873 176.094 0.050 0.000 1.048 570 V CA -0.396 61.912 62.300 0.013 0.000 0.997 570 V CB 0.802 32.624 31.823 -0.002 0.000 0.987 570 V HN 0.315 nan 8.190 nan 0.000 0.477 571 I N 7.077 127.702 120.570 0.091 0.000 2.328 571 I HA 0.516 4.686 4.170 -0.000 0.000 0.287 571 I C 0.043 176.266 176.117 0.177 0.000 1.012 571 I CA -0.259 61.138 61.300 0.162 0.000 1.195 571 I CB 0.526 38.708 38.000 0.303 0.000 1.350 571 I HN 0.727 nan 8.210 nan 0.000 0.464 572 K N 2.609 123.073 120.400 0.108 0.000 2.579 572 K HA 0.498 4.818 4.320 -0.000 0.000 0.284 572 K C -0.985 175.629 176.600 0.023 0.000 0.990 572 K CA -0.927 55.408 56.287 0.080 0.000 0.880 572 K CB 1.100 33.624 32.500 0.041 0.000 1.488 572 K HN 0.247 nan 8.250 nan 0.000 0.425 573 S N 0.023 115.713 115.700 -0.016 0.000 2.563 573 S HA 0.315 4.785 4.470 -0.000 0.000 0.294 573 S C 1.146 175.746 174.600 0.000 0.000 1.279 573 S CA 1.022 59.189 58.200 -0.054 0.000 1.069 573 S CB 0.300 63.460 63.200 -0.066 0.000 0.828 573 S HN 1.072 nan 8.310 nan 0.000 0.497 574 G N 0.951 109.763 108.800 0.020 0.000 2.259 574 G HA2 -0.266 3.694 3.960 -0.000 0.000 0.217 574 G HA3 -0.266 3.694 3.960 -0.000 0.000 0.217 574 G C 0.228 175.170 174.900 0.069 0.000 1.001 574 G CA -0.244 44.886 45.100 0.050 0.000 0.627 574 G HN 1.434 nan 8.290 nan 0.000 0.501 575 V N -0.819 119.135 119.914 0.066 0.000 2.999 575 V HA 0.653 4.773 4.120 -0.000 0.000 0.307 575 V C 0.536 176.704 176.094 0.124 0.000 1.084 575 V CA -0.523 61.830 62.300 0.087 0.000 1.155 575 V CB 1.153 33.022 31.823 0.077 0.000 0.975 575 V HN 0.282 nan 8.190 nan 0.000 0.490 576 K N 1.644 122.136 120.400 0.153 0.000 2.245 576 K HA 0.400 4.720 4.320 -0.000 0.000 0.234 576 K C 0.458 177.223 176.600 0.275 0.000 1.021 576 K CA -0.713 55.705 56.287 0.218 0.000 0.898 576 K CB 1.147 33.783 32.500 0.228 0.000 1.163 576 K HN 0.707 nan 8.250 nan 0.000 0.459 577 F N 1.122 121.193 119.950 0.202 0.000 2.063 577 F HA -0.287 4.240 4.527 -0.000 0.000 0.298 577 F C 1.914 177.876 175.800 0.269 0.000 1.109 577 F CA 1.687 59.831 58.000 0.241 0.000 1.212 577 F CB -0.128 39.051 39.000 0.300 0.000 0.973 577 F HN 0.492 nan 8.300 nan 0.000 0.480 578 I N 0.785 121.659 120.570 0.507 0.000 2.493 578 I HA -0.238 3.932 4.170 -0.000 0.000 0.254 578 I C 1.776 177.988 176.117 0.157 0.000 1.160 578 I CA 1.506 63.041 61.300 0.391 0.000 1.445 578 I CB -0.848 37.464 38.000 0.519 0.000 1.086 578 I HN 0.138 nan 8.210 nan 0.000 0.433 579 D N 0.647 121.128 120.400 0.136 0.000 2.264 579 D HA -0.085 4.555 4.640 -0.000 0.000 0.208 579 D C 1.821 178.131 176.300 0.017 0.000 0.966 579 D CA 1.675 55.717 54.000 0.071 0.000 0.864 579 D CB -0.102 40.749 40.800 0.085 0.000 0.933 579 D HN 0.611 nan 8.370 nan 0.000 0.499 580 I N -2.812 117.756 120.570 -0.005 0.000 3.914 580 I HA 0.307 4.476 4.170 -0.000 0.000 0.333 580 I C 0.201 176.267 176.117 -0.086 0.000 1.449 580 I CA -0.257 61.026 61.300 -0.027 0.000 1.135 580 I CB 0.350 38.357 38.000 0.012 0.000 1.073 580 I HN -0.318 nan 8.210 nan 0.000 0.401 581 R N 0.840 121.272 120.500 -0.114 0.000 2.583 581 R HA 0.165 4.504 4.340 -0.000 0.000 0.329 581 R C 1.254 177.457 176.300 -0.162 0.000 1.166 581 R CA 0.408 56.396 56.100 -0.186 0.000 1.264 581 R CB 0.718 30.994 30.300 -0.041 0.000 1.324 581 R HN 0.397 nan 8.270 nan 0.000 0.684 582 S N 0.205 115.786 115.700 -0.200 0.000 2.440 582 S HA -0.182 4.288 4.470 -0.000 0.000 0.238 582 S C 1.551 175.991 174.600 -0.267 0.000 1.010 582 S CA 0.863 58.945 58.200 -0.197 0.000 0.972 582 S CB 0.014 63.117 63.200 -0.163 0.000 0.774 582 S HN 0.316 nan 8.310 nan 0.000 0.501 583 K N -0.364 119.805 120.400 -0.386 0.000 2.360 583 K HA -0.024 4.296 4.320 -0.000 0.000 0.201 583 K C 1.481 178.019 176.600 -0.102 0.000 1.046 583 K CA 0.971 57.036 56.287 -0.370 0.000 0.945 583 K CB -0.314 31.726 32.500 -0.766 0.000 0.750 583 K HN 0.370 nan 8.250 nan 0.000 0.464 584 Y N 1.736 121.984 120.300 -0.086 0.000 2.315 584 Y HA -0.183 4.367 4.550 -0.000 0.000 0.288 584 Y C 1.571 177.166 175.900 -0.509 0.000 1.154 584 Y CA 1.209 59.289 58.100 -0.034 0.000 1.229 584 Y CB 0.006 38.490 38.460 0.039 0.000 0.980 584 Y HN -0.048 nan 8.280 nan 0.000 0.540 585 K N -0.265 119.722 120.400 -0.688 0.000 2.442 585 K HA -0.179 4.141 4.320 -0.000 0.000 0.198 585 K C 1.484 177.860 176.600 -0.372 0.000 1.044 585 K CA 1.171 56.813 56.287 -1.075 0.000 0.948 585 K CB -0.120 31.936 32.500 -0.738 0.000 0.762 585 K HN 0.495 nan 8.250 nan 0.000 0.472 586 Q N 0.441 120.151 119.800 -0.150 0.000 2.360 586 Q HA 0.016 4.356 4.340 -0.000 0.000 0.202 586 Q C 0.027 176.067 176.000 0.067 0.000 0.915 586 Q CA -0.071 55.718 55.803 -0.023 0.000 0.943 586 Q CB 0.364 29.083 28.738 -0.031 0.000 1.064 586 Q HN 0.218 nan 8.270 nan 0.000 0.511 587 D N 1.105 121.589 120.400 0.141 0.000 2.424 587 D HA -0.013 4.627 4.640 -0.000 0.000 0.244 587 D C -1.736 174.671 176.300 0.180 0.000 1.134 587 D CA -1.575 52.542 54.000 0.194 0.000 0.881 587 D CB 1.373 42.378 40.800 0.342 0.000 1.191 587 D HN -0.087 nan 8.370 nan 0.000 0.445 588 P HA -0.119 nan 4.420 nan 0.000 0.217 588 P C 0.530 177.887 177.300 0.095 0.000 1.148 588 P CA 1.168 64.316 63.100 0.081 0.000 0.828 588 P CB 0.259 31.980 31.700 0.035 0.000 0.783 589 E N -2.323 117.944 120.200 0.110 0.000 2.478 589 E HA -0.079 4.271 4.350 -0.000 0.000 0.194 589 E C 1.527 178.173 176.600 0.077 0.000 1.045 589 E CA -0.187 56.261 56.400 0.080 0.000 0.868 589 E CB -0.388 29.354 29.700 0.070 0.000 0.885 589 E HN 0.408 nan 8.360 nan 0.000 0.505 590 W N 2.184 123.463 121.300 -0.035 0.000 2.315 590 W HA -0.288 4.372 4.660 -0.000 0.000 0.323 590 W C 1.625 178.100 176.519 -0.074 0.000 1.233 590 W CA 1.486 58.782 57.345 -0.081 0.000 1.267 590 W CB -0.018 29.425 29.460 -0.028 0.000 1.160 590 W HN 0.088 nan 8.180 nan 0.000 0.474 591 Q N -0.266 119.541 119.800 0.011 0.000 2.135 591 Q HA -0.171 4.169 4.340 -0.000 0.000 0.204 591 Q C 2.035 177.940 176.000 -0.158 0.000 0.981 591 Q CA 2.495 58.249 55.803 -0.083 0.000 0.856 591 Q CB -1.225 27.538 28.738 0.041 0.000 0.902 591 Q HN 0.308 nan 8.270 nan 0.000 0.425 592 T N 1.436 115.923 114.554 -0.111 0.000 2.746 592 T HA -0.115 4.235 4.350 -0.000 0.000 0.267 592 T C 1.773 176.379 174.700 -0.157 0.000 1.039 592 T CA 1.355 63.395 62.100 -0.099 0.000 1.142 592 T CB -0.185 68.654 68.868 -0.049 0.000 0.866 592 T HN 0.285 nan 8.240 nan 0.000 0.444 593 M N 0.945 120.400 119.600 -0.241 0.000 2.086 593 M HA -0.101 4.379 4.480 -0.000 0.000 0.261 593 M C 2.190 178.272 176.300 -0.363 0.000 1.067 593 M CA 1.603 56.734 55.300 -0.281 0.000 1.116 593 M CB -0.310 32.047 32.600 -0.405 0.000 1.348 593 M HN 0.080 nan 8.290 nan 0.000 0.407 594 V N 1.122 120.689 119.914 -0.577 0.000 2.407 594 V HA -0.253 3.867 4.120 -0.000 0.000 0.248 594 V C 2.737 178.687 176.094 -0.240 0.000 1.055 594 V CA 1.836 63.848 62.300 -0.480 0.000 1.049 594 V CB -1.581 29.889 31.823 -0.589 0.000 0.662 594 V HN 0.659 nan 8.190 nan 0.000 0.455 595 A N 0.172 122.876 122.820 -0.193 0.000 1.883 595 A HA -0.172 4.148 4.320 -0.000 0.000 0.217 595 A C 2.456 179.988 177.584 -0.087 0.000 1.186 595 A CA 2.273 54.245 52.037 -0.109 0.000 0.624 595 A CB -0.851 18.098 19.000 -0.084 0.000 0.822 595 A HN 0.583 nan 8.150 nan 0.000 0.444 596 A N -0.341 122.423 122.820 -0.093 0.000 1.902 596 A HA -0.052 4.268 4.320 -0.000 0.000 0.217 596 A C 2.186 179.739 177.584 -0.053 0.000 1.181 596 A CA 1.536 53.536 52.037 -0.062 0.000 0.623 596 A CB -0.612 18.357 19.000 -0.052 0.000 0.818 596 A HN 0.485 nan 8.150 nan 0.000 0.443 597 L N -0.872 120.310 121.223 -0.070 0.000 2.046 597 L HA -0.211 4.129 4.340 -0.000 0.000 0.208 597 L C 2.865 179.713 176.870 -0.037 0.000 1.077 597 L CA 1.139 55.953 54.840 -0.044 0.000 0.747 597 L CB -0.576 41.450 42.059 -0.056 0.000 0.896 597 L HN 0.388 nan 8.230 nan 0.000 0.432 598 Q N -0.018 119.752 119.800 -0.050 0.000 2.124 598 Q HA -0.131 4.208 4.340 -0.000 0.000 0.202 598 Q C 2.143 178.127 176.000 -0.026 0.000 0.977 598 Q CA 1.624 57.407 55.803 -0.033 0.000 0.850 598 Q CB -0.274 28.442 28.738 -0.036 0.000 0.901 598 Q HN 0.515 nan 8.270 nan 0.000 0.429 599 A N -0.303 122.499 122.820 -0.031 0.000 2.259 599 A HA 0.334 4.654 4.320 -0.000 0.000 0.208 599 A C 1.275 178.845 177.584 -0.023 0.000 1.201 599 A CA 0.766 52.788 52.037 -0.025 0.000 0.824 599 A CB -0.354 18.630 19.000 -0.027 0.000 0.838 599 A HN 0.390 nan 8.150 nan 0.000 0.485 600 G N -0.892 107.893 108.800 -0.024 0.000 2.221 600 G HA2 -0.250 3.709 3.960 -0.000 0.000 0.265 600 G HA3 -0.250 3.709 3.960 -0.000 0.000 0.265 600 G C -0.073 174.812 174.900 -0.026 0.000 1.041 600 G CA 0.557 45.642 45.100 -0.025 0.000 0.807 600 G HN 0.655 nan 8.290 nan 0.000 0.502 601 Q N -1.399 118.386 119.800 -0.024 0.000 2.297 601 Q HA 0.655 4.995 4.340 -0.000 0.000 0.268 601 Q C 0.049 176.041 176.000 -0.013 0.000 1.045 601 Q CA -1.042 54.748 55.803 -0.021 0.000 0.861 601 Q CB 2.617 31.341 28.738 -0.023 0.000 1.344 601 Q HN 0.152 nan 8.270 nan 0.000 0.452 602 V N 3.113 123.021 119.914 -0.011 0.000 2.461 602 V HA 0.227 4.347 4.120 -0.000 0.000 0.275 602 V C -2.137 173.953 176.094 -0.007 0.000 1.047 602 V CA -1.475 60.824 62.300 -0.001 0.000 0.955 602 V CB 0.620 32.439 31.823 -0.006 0.000 0.988 602 V HN 0.654 nan 8.190 nan 0.000 0.471 603 P HA 0.266 nan 4.420 nan 0.000 0.269 603 P C -0.271 177.004 177.300 -0.042 0.000 1.209 603 P CA -0.007 63.093 63.100 -0.001 0.000 0.776 603 P CB 0.445 32.192 31.700 0.078 0.000 0.876 604 T N -0.600 113.936 114.554 -0.030 0.000 2.908 604 T HA 0.650 5.000 4.350 -0.000 0.000 0.290 604 T C -0.741 173.947 174.700 -0.021 0.000 1.034 604 T CA -0.834 61.243 62.100 -0.039 0.000 1.010 604 T CB 1.543 70.394 68.868 -0.028 0.000 1.068 604 T HN 0.366 nan 8.240 nan 0.000 0.481 605 Q N 0.245 120.030 119.800 -0.025 0.000 2.456 605 Q HA 0.481 4.821 4.340 -0.000 0.000 0.284 605 Q C -1.240 174.751 176.000 -0.014 0.000 1.061 605 Q CA -0.977 54.828 55.803 0.004 0.000 0.799 605 Q CB 3.218 31.979 28.738 0.038 0.000 1.445 605 Q HN 0.714 nan 8.270 nan 0.000 0.411 606 R N 2.209 122.702 120.500 -0.011 0.000 2.352 606 R HA 0.432 4.771 4.340 -0.000 0.000 0.304 606 R C -1.451 174.793 176.300 -0.093 0.000 1.104 606 R CA -0.157 55.907 56.100 -0.060 0.000 0.991 606 R CB 0.197 30.480 30.300 -0.028 0.000 1.140 606 R HN 0.514 nan 8.270 nan 0.000 0.540 607 L N 3.517 124.655 121.223 -0.143 0.000 2.322 607 L HA 0.414 4.753 4.340 -0.000 0.000 0.279 607 L C -0.393 176.284 176.870 -0.322 0.000 1.036 607 L CA -0.977 53.792 54.840 -0.119 0.000 0.807 607 L CB 1.652 43.705 42.059 -0.010 0.000 1.226 607 L HN 0.605 nan 8.230 nan 0.000 0.433 608 H N 1.824 120.885 119.070 -0.014 0.000 2.539 608 H HA 0.340 4.896 4.556 -0.000 0.000 0.247 608 H C -0.729 174.618 175.328 0.033 0.000 1.363 608 H CA -0.548 55.508 56.048 0.013 0.000 1.371 608 H CB 0.300 30.078 29.762 0.026 0.000 1.438 608 H HN 0.319 nan 8.280 nan 0.000 0.523 609 R N 1.528 121.990 120.500 -0.063 0.000 2.347 609 R HA 0.029 4.369 4.340 -0.000 0.000 0.304 609 R C 0.600 176.785 176.300 -0.191 0.000 1.072 609 R CA -0.286 55.691 56.100 -0.204 0.000 0.980 609 R CB 0.600 30.616 30.300 -0.473 0.000 0.986 609 R HN 0.506 nan 8.270 nan 0.000 0.448 610 F N 4.604 124.445 119.950 -0.180 0.000 2.091 610 F HA -0.270 4.256 4.527 -0.000 0.000 0.299 610 F C 1.907 177.584 175.800 -0.206 0.000 1.103 610 F CA 1.609 59.506 58.000 -0.171 0.000 1.228 610 F CB -0.048 38.867 39.000 -0.142 0.000 0.984 610 F HN 0.708 nan 8.300 nan 0.000 0.477 611 W N 0.733 121.896 121.300 -0.228 0.000 2.363 611 W HA -0.086 4.574 4.660 -0.000 0.000 0.296 611 W C 1.997 178.204 176.519 -0.519 0.000 1.212 611 W CA 1.177 58.172 57.345 -0.583 0.000 1.260 611 W CB -1.592 27.477 29.460 -0.651 0.000 1.131 611 W HN 0.170 nan 8.180 nan 0.000 0.530 612 A N 1.560 123.665 122.820 -1.191 0.000 1.898 612 A HA -0.221 4.099 4.320 -0.000 0.000 0.216 612 A C 2.199 179.538 177.584 -0.408 0.000 1.181 612 A CA 1.812 53.245 52.037 -1.006 0.000 0.620 612 A CB -0.864 17.500 19.000 -1.061 0.000 0.819 612 A HN 0.296 nan 8.150 nan 0.000 0.442 613 Q N -0.267 119.303 119.800 -0.384 0.000 2.084 613 Q HA -0.133 4.207 4.340 -0.000 0.000 0.202 613 Q C 2.435 178.322 176.000 -0.188 0.000 0.978 613 Q CA 1.715 57.380 55.803 -0.230 0.000 0.844 613 Q CB -0.951 27.578 28.738 -0.348 0.000 0.898 613 Q HN 0.636 nan 8.270 nan 0.000 0.426 614 S N 0.608 116.092 115.700 -0.361 0.000 2.368 614 S HA -0.198 4.272 4.470 -0.000 0.000 0.225 614 S C 1.896 176.524 174.600 0.046 0.000 1.030 614 S CA 1.493 59.589 58.200 -0.173 0.000 0.999 614 S CB 0.004 63.089 63.200 -0.192 0.000 0.844 614 S HN 0.337 nan 8.310 nan 0.000 0.459 615 E N 0.281 120.523 120.200 0.070 0.000 2.058 615 E HA -0.145 4.205 4.350 -0.000 0.000 0.194 615 E C 1.690 178.394 176.600 0.174 0.000 0.997 615 E CA 1.583 58.112 56.400 0.214 0.000 0.801 615 E CB -0.595 29.305 29.700 0.333 0.000 0.746 615 E HN 0.603 nan 8.360 nan 0.000 0.450 616 F N 0.617 120.581 119.950 0.024 0.000 2.134 616 F HA -0.092 4.435 4.527 -0.000 0.000 0.299 616 F C 1.983 177.842 175.800 0.099 0.000 1.097 616 F CA 1.585 59.621 58.000 0.060 0.000 1.264 616 F CB -0.833 38.192 39.000 0.042 0.000 1.001 616 F HN 0.115 nan 8.300 nan 0.000 0.479 617 A N -0.061 122.765 122.820 0.010 0.000 1.858 617 A HA -0.149 4.171 4.320 -0.000 0.000 0.216 617 A C 2.342 180.049 177.584 0.205 0.000 1.190 617 A CA 2.201 54.249 52.037 0.018 0.000 0.617 617 A CB -1.429 17.587 19.000 0.026 0.000 0.827 617 A HN 0.248 nan 8.150 nan 0.000 0.443 618 V N -0.043 119.929 119.914 0.096 0.000 2.407 618 V HA -0.260 3.860 4.120 -0.000 0.000 0.248 618 V C 3.039 179.051 176.094 -0.136 0.000 1.055 618 V CA 1.933 64.174 62.300 -0.100 0.000 1.049 618 V CB -1.292 30.203 31.823 -0.546 0.000 0.662 618 V HN 0.629 nan 8.190 nan 0.000 0.455 619 A N 0.187 122.949 122.820 -0.098 0.000 1.933 619 A HA -0.235 4.085 4.320 -0.000 0.000 0.218 619 A C 2.123 179.658 177.584 -0.083 0.000 1.175 619 A CA 1.974 53.977 52.037 -0.058 0.000 0.628 619 A CB -0.619 18.394 19.000 0.022 0.000 0.814 619 A HN 0.605 nan 8.150 nan 0.000 0.444 620 N N -0.041 118.575 118.700 -0.140 0.000 2.142 620 N HA -0.121 4.619 4.740 -0.000 0.000 0.186 620 N C 1.920 177.441 175.510 0.019 0.000 1.023 620 N CA 1.422 54.424 53.050 -0.081 0.000 0.852 620 N CB -0.565 37.822 38.487 -0.166 0.000 0.998 620 N HN 0.486 nan 8.380 nan 0.000 0.424 621 G N 1.143 109.955 108.800 0.019 0.000 2.418 621 G HA2 -0.172 3.788 3.960 -0.000 0.000 0.217 621 G HA3 -0.172 3.788 3.960 -0.000 0.000 0.217 621 G C 1.772 176.632 174.900 -0.067 0.000 1.158 621 G CA 0.660 45.762 45.100 0.004 0.000 0.771 621 G HN 0.161 nan 8.290 nan 0.000 0.545 622 V N -0.244 119.577 119.914 -0.156 0.000 2.332 622 V HA -0.219 3.901 4.120 -0.000 0.000 0.248 622 V C 2.287 178.236 176.094 -0.242 0.000 1.055 622 V CA 1.876 64.012 62.300 -0.273 0.000 1.038 622 V CB -0.652 30.982 31.823 -0.314 0.000 0.651 622 V HN 0.486 nan 8.190 nan 0.000 0.450 623 Y N 1.098 121.260 120.300 -0.231 0.000 2.181 623 Y HA -0.182 4.368 4.550 -0.000 0.000 0.288 623 Y C 2.402 178.219 175.900 -0.138 0.000 1.146 623 Y CA 1.443 59.423 58.100 -0.200 0.000 1.164 623 Y CB -0.462 37.761 38.460 -0.395 0.000 0.982 623 Y HN 0.164 nan 8.280 nan 0.000 0.515 624 A N 0.195 123.036 122.820 0.035 0.000 1.940 624 A HA -0.194 4.126 4.320 -0.000 0.000 0.219 624 A C 2.220 179.778 177.584 -0.043 0.000 1.176 624 A CA 2.128 54.197 52.037 0.054 0.000 0.631 624 A CB -1.036 17.997 19.000 0.056 0.000 0.814 624 A HN 0.581 nan 8.150 nan 0.000 0.446 625 I N -0.771 119.735 120.570 -0.106 0.000 2.480 625 I HA -0.120 4.050 4.170 -0.000 0.000 0.251 625 I C 1.969 177.930 176.117 -0.260 0.000 1.124 625 I CA 0.748 61.949 61.300 -0.166 0.000 1.444 625 I CB -0.168 37.690 38.000 -0.237 0.000 1.098 625 I HN 0.239 nan 8.210 nan 0.000 0.428 626 L N -0.679 120.299 121.223 -0.410 0.000 2.418 626 L HA 0.033 4.373 4.340 -0.000 0.000 0.218 626 L C 0.082 176.369 176.870 -0.973 0.000 1.125 626 L CA 0.668 55.120 54.840 -0.646 0.000 0.835 626 L CB 0.050 41.639 42.059 -0.782 0.000 0.953 626 L HN 0.128 nan 8.230 nan 0.000 0.454 627 F N -0.000 119.672 119.950 -0.463 0.000 2.646 627 F HA 0.297 4.824 4.527 -0.000 0.000 0.336 627 F C -1.528 174.106 175.800 -0.276 0.000 1.437 627 F CA -1.797 55.933 58.000 -0.451 0.000 1.142 627 F CB 0.484 38.972 39.000 -0.854 0.000 1.530 627 F HN -0.182 nan 8.300 nan 0.000 0.591 628 P HA -0.110 nan 4.420 nan 0.000 0.221 628 P C -0.211 177.106 177.300 0.028 0.000 1.145 628 P CA 1.467 64.556 63.100 -0.018 0.000 0.795 628 P CB 0.676 32.352 31.700 -0.040 0.000 0.775 629 D N 0.000 120.426 120.400 0.044 0.000 6.856 629 D HA 0.000 4.640 4.640 -0.000 0.000 0.175 629 D CA 0.000 54.035 54.000 0.058 0.000 0.868 629 D CB 0.000 40.823 40.800 0.038 0.000 0.688 629 D HN 0.000 nan 8.370 nan 0.000 0.683