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 2w2d_1_C DATA FIRST_RESID 0 DATA SEQUENCE SMEFVNKQFN YKDPVNGVDI AYIKIPNAGQ MQPVKAFKIH NKIWVIPERD DATA SEQUENCE TFTNPEEGDL NPPPEAKQVP VSYYDSTYLS TDNEKDNYLK GVTKLFERIY DATA SEQUENCE STDLGRMLLT SIVRGIPFWG GSTIDTELKV IDTNCINVIQ PDGSYRSEEL DATA SEQUENCE NLVIIGPSAD IIQFECKSFG HEVLNLTRNG YGSTQYIRFS PDFTFGFEES DATA SEQUENCE LEVDTNPLLG AGKFATDPAV TLAHELIHAG HRLYGIAINP NRVFKVNTNA DATA SEQUENCE YYEMSGLEVS FEELRTFGGH DAKFIDSLQE NEFRLYYYNK FKDIASTLNK DATA SEQUENCE AKSIVGTTAS LQYMKNVFKE KYLLSEDTSG KFSVDKLKFD KLYKMLTEIY DATA SEQUENCE TEDNFVKFFK VLNRKTYLNF DKAVFKINIV PKVNYTIYDG FNLRNTNLAA DATA SEQUENCE NFNGQNTEIN NMNFTKLKNF TGLFEFYKLL CVDGII 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 0 S HA 0.000 nan 4.470 nan 0.000 0.327 0 S C 0.000 174.675 174.600 0.125 0.000 1.055 0 S CA 0.000 58.268 58.200 0.113 0.000 1.107 0 S CB 0.000 63.284 63.200 0.141 0.000 0.593 1 M N 1.424 121.139 119.600 0.191 0.000 2.471 1 M HA 0.359 4.841 4.480 0.004 0.000 0.284 1 M C -1.579 174.837 176.300 0.195 0.000 1.203 1 M CA -0.481 54.911 55.300 0.153 0.000 0.915 1 M CB 2.354 35.021 32.600 0.111 0.000 1.734 1 M HN 0.711 nan 8.290 nan 0.000 0.485 2 E N 0.887 121.123 120.200 0.060 0.000 2.366 2 E HA 0.119 4.471 4.350 0.004 0.000 0.266 2 E C 0.065 176.538 176.600 -0.213 0.000 1.051 2 E CA -0.207 56.190 56.400 -0.006 0.000 0.884 2 E CB 1.254 30.946 29.700 -0.014 0.000 1.006 2 E HN 0.510 nan 8.360 nan 0.000 0.417 3 F N 2.297 121.915 119.950 -0.554 0.000 2.163 3 F HA -0.037 4.493 4.527 0.005 0.000 0.297 3 F C 0.614 176.326 175.800 -0.146 0.000 1.094 3 F CA 0.695 58.328 58.000 -0.611 0.000 1.290 3 F CB 0.539 39.173 39.000 -0.609 0.000 1.017 3 F HN 0.147 nan 8.300 nan 0.000 0.483 4 V N 2.314 122.192 119.914 -0.059 0.000 2.334 4 V HA 0.133 4.256 4.120 0.004 0.000 0.267 4 V C 0.290 176.291 176.094 -0.155 0.000 1.040 4 V CA -0.500 61.737 62.300 -0.104 0.000 0.866 4 V CB 0.617 32.445 31.823 0.008 0.000 1.019 4 V HN 0.180 nan 8.190 nan 0.000 0.468 5 N N 4.449 123.010 118.700 -0.230 0.000 2.410 5 N HA 0.133 4.876 4.740 0.004 0.000 0.231 5 N C -0.048 175.296 175.510 -0.277 0.000 1.172 5 N CA 0.276 53.192 53.050 -0.223 0.000 0.849 5 N CB -0.044 38.305 38.487 -0.229 0.000 1.116 5 N HN 0.630 nan 8.380 nan 0.000 0.485 6 K N -0.109 120.079 120.400 -0.354 0.000 2.527 6 K HA 0.171 4.493 4.320 0.004 0.000 0.260 6 K C -1.006 175.303 176.600 -0.485 0.000 0.937 6 K CA -0.611 55.347 56.287 -0.548 0.000 0.826 6 K CB 2.266 34.123 32.500 -1.072 0.000 1.359 6 K HN -0.008 nan 8.250 nan 0.000 0.434 7 Q N 3.052 122.623 119.800 -0.381 0.000 2.673 7 Q HA 0.215 4.557 4.340 0.004 0.000 0.224 7 Q C -1.258 174.641 176.000 -0.169 0.000 1.226 7 Q CA -0.454 55.229 55.803 -0.199 0.000 1.019 7 Q CB 0.061 28.729 28.738 -0.116 0.000 1.312 7 Q HN 0.267 nan 8.270 nan 0.000 0.566 8 F N 2.029 121.948 119.950 -0.051 0.000 2.456 8 F HA 0.218 4.747 4.527 0.003 0.000 0.358 8 F C 0.771 176.516 175.800 -0.092 0.000 1.095 8 F CA -0.391 57.568 58.000 -0.069 0.000 1.216 8 F CB 0.706 39.611 39.000 -0.160 0.000 1.125 8 F HN 0.400 nan 8.300 nan 0.000 0.549 9 N N 3.144 121.962 118.700 0.196 0.000 2.399 9 N HA 0.008 4.750 4.740 0.004 0.000 0.280 9 N C 0.749 176.329 175.510 0.117 0.000 1.008 9 N CA -0.365 52.754 53.050 0.114 0.000 0.894 9 N CB 0.610 39.161 38.487 0.106 0.000 1.273 9 N HN 0.662 nan 8.380 nan 0.000 0.486 10 Y N 4.479 124.740 120.300 -0.064 0.000 2.173 10 Y HA -0.226 4.326 4.550 0.004 0.000 0.282 10 Y C 1.299 177.330 175.900 0.218 0.000 1.192 10 Y CA 2.037 60.145 58.100 0.013 0.000 1.176 10 Y CB 0.262 38.720 38.460 -0.004 0.000 0.969 10 Y HN 0.566 nan 8.280 nan 0.000 0.519 11 K N 0.304 120.743 120.400 0.065 0.000 2.487 11 K HA -0.013 4.309 4.320 0.004 0.000 0.192 11 K C -0.110 176.502 176.600 0.019 0.000 1.027 11 K CA 0.139 56.427 56.287 0.001 0.000 1.054 11 K CB -0.061 32.490 32.500 0.085 0.000 0.824 11 K HN 0.209 nan 8.250 nan 0.000 0.510 12 D N 2.882 123.332 120.400 0.083 0.000 2.525 12 D HA 0.013 4.655 4.640 0.004 0.000 0.235 12 D C -2.342 173.981 176.300 0.040 0.000 1.137 12 D CA -1.003 53.060 54.000 0.104 0.000 0.868 12 D CB 0.539 41.472 40.800 0.221 0.000 1.180 12 D HN -0.052 nan 8.370 nan 0.000 0.465 13 P HA -0.028 nan 4.420 nan 0.000 0.269 13 P C -0.216 177.078 177.300 -0.011 0.000 1.209 13 P CA -0.398 62.708 63.100 0.009 0.000 0.776 13 P CB 0.573 32.287 31.700 0.023 0.000 0.876 14 V N 0.330 120.221 119.914 -0.039 0.000 2.963 14 V HA 0.202 4.324 4.120 0.004 0.000 0.306 14 V C 0.859 176.946 176.094 -0.012 0.000 1.077 14 V CA 0.248 62.507 62.300 -0.069 0.000 1.124 14 V CB 0.555 32.347 31.823 -0.052 0.000 0.987 14 V HN 0.727 nan 8.190 nan 0.000 0.487 15 N N 0.155 118.850 118.700 -0.009 0.000 2.113 15 N HA 0.354 5.096 4.740 0.004 0.000 0.223 15 N C 1.112 176.637 175.510 0.026 0.000 1.310 15 N CA 0.450 53.509 53.050 0.015 0.000 0.896 15 N CB 0.987 39.486 38.487 0.021 0.000 1.097 15 N HN 1.622 nan 8.380 nan 0.000 0.507 16 G N -0.468 108.352 108.800 0.033 0.000 2.179 16 G HA2 -0.297 3.665 3.960 0.004 0.000 0.260 16 G HA3 -0.297 3.665 3.960 0.004 0.000 0.260 16 G C 0.558 175.517 174.900 0.098 0.000 0.977 16 G CA 0.727 45.867 45.100 0.065 0.000 0.641 16 G HN 0.266 nan 8.290 nan 0.000 0.533 17 V N 0.466 120.426 119.914 0.076 0.000 2.870 17 V HA 0.227 4.349 4.120 0.004 0.000 0.232 17 V C 1.771 177.874 176.094 0.015 0.000 1.161 17 V CA 2.032 64.372 62.300 0.067 0.000 1.204 17 V CB 0.288 32.123 31.823 0.020 0.000 1.003 17 V HN 0.461 nan 8.190 nan 0.000 0.499 18 D N -1.006 119.364 120.400 -0.050 0.000 2.500 18 D HA 0.245 4.887 4.640 0.004 0.000 0.217 18 D C 0.041 176.218 176.300 -0.205 0.000 1.159 18 D CA 0.155 54.028 54.000 -0.213 0.000 0.828 18 D CB 0.403 41.188 40.800 -0.026 0.000 1.039 18 D HN 0.411 nan 8.370 nan 0.000 0.512 19 I N 0.929 121.426 120.570 -0.122 0.000 2.531 19 I HA 0.678 4.850 4.170 0.004 0.000 0.283 19 I C -1.029 174.944 176.117 -0.239 0.000 1.083 19 I CA -0.678 60.426 61.300 -0.327 0.000 1.071 19 I CB 1.734 39.632 38.000 -0.170 0.000 1.210 19 I HN 0.114 nan 8.210 nan 0.000 0.450 20 A N 4.565 127.211 122.820 -0.290 0.000 2.601 20 A HA 0.701 5.023 4.320 0.004 0.000 0.291 20 A C -2.043 175.360 177.584 -0.302 0.000 1.075 20 A CA -0.501 51.423 52.037 -0.188 0.000 0.671 20 A CB 1.056 20.067 19.000 0.019 0.000 1.277 20 A HN 0.433 nan 8.150 nan 0.000 0.417 21 Y N 0.768 120.991 120.300 -0.128 0.000 2.335 21 Y HA 0.529 5.081 4.550 0.004 0.000 0.331 21 Y C 0.773 176.580 175.900 -0.156 0.000 1.094 21 Y CA 0.645 58.664 58.100 -0.135 0.000 1.253 21 Y CB 0.907 39.304 38.460 -0.104 0.000 1.203 21 Y HN 0.665 nan 8.280 nan 0.000 0.508 22 I N -0.058 120.469 120.570 -0.072 0.000 3.108 22 I HA 0.728 4.900 4.170 0.004 0.000 0.312 22 I C -1.454 174.549 176.117 -0.190 0.000 1.095 22 I CA -1.398 59.792 61.300 -0.183 0.000 1.000 22 I CB 2.761 40.545 38.000 -0.360 0.000 1.229 22 I HN 0.328 nan 8.210 nan 0.000 0.454 23 K N 3.773 124.036 120.400 -0.229 0.000 2.397 23 K HA 0.627 4.949 4.320 0.004 0.000 0.253 23 K C -0.899 175.563 176.600 -0.229 0.000 0.932 23 K CA -0.625 55.523 56.287 -0.232 0.000 0.795 23 K CB 2.829 35.185 32.500 -0.240 0.000 1.159 23 K HN 0.711 nan 8.250 nan 0.000 0.424 24 I N -1.179 119.266 120.570 -0.209 0.000 3.217 24 I HA 0.629 4.801 4.170 0.004 0.000 0.308 24 I C -2.482 173.450 176.117 -0.309 0.000 1.091 24 I CA -2.994 58.195 61.300 -0.185 0.000 1.013 24 I CB 1.137 39.115 38.000 -0.037 0.000 1.250 24 I HN 0.275 nan 8.210 nan 0.000 0.496 25 P HA 0.112 nan 4.420 nan 0.000 0.266 25 P C -1.177 175.742 177.300 -0.636 0.000 1.195 25 P CA 0.085 62.700 63.100 -0.809 0.000 0.768 25 P CB 0.258 30.996 31.700 -1.604 0.000 0.838 26 N N 0.717 119.229 118.700 -0.315 0.000 2.504 26 N HA 0.256 4.999 4.740 0.004 0.000 0.268 26 N C 0.439 175.951 175.510 0.003 0.000 1.184 26 N CA -0.384 52.636 53.050 -0.050 0.000 0.875 26 N CB 1.713 40.183 38.487 -0.028 0.000 1.630 26 N HN 0.198 nan 8.380 nan 0.000 0.486 27 A N 1.534 124.402 122.820 0.079 0.000 1.978 27 A HA 0.116 4.439 4.320 0.004 0.000 0.220 27 A C 1.139 178.736 177.584 0.021 0.000 1.170 27 A CA 2.375 54.447 52.037 0.058 0.000 0.636 27 A CB -0.496 18.545 19.000 0.067 0.000 0.810 27 A HN 0.746 nan 8.150 nan 0.000 0.448 28 G N -2.117 106.692 108.800 0.014 0.000 3.009 28 G HA2 0.456 4.419 3.960 0.004 0.000 0.193 28 G HA3 0.456 4.419 3.960 0.004 0.000 0.193 28 G C -0.445 174.446 174.900 -0.015 0.000 1.636 28 G CA -0.232 44.868 45.100 -0.001 0.000 0.832 28 G HN 0.305 nan 8.290 nan 0.000 0.795 29 Q N 0.257 120.053 119.800 -0.007 0.000 2.312 29 Q HA 0.641 4.983 4.340 0.004 0.000 0.263 29 Q C -1.013 174.988 176.000 0.001 0.000 0.995 29 Q CA -0.351 55.440 55.803 -0.019 0.000 0.853 29 Q CB 2.623 31.350 28.738 -0.018 0.000 1.300 29 Q HN 0.440 nan 8.270 nan 0.000 0.448 30 M N 2.322 121.909 119.600 -0.022 0.000 2.535 30 M HA 0.289 4.771 4.480 0.004 0.000 0.314 30 M C -1.291 174.992 176.300 -0.028 0.000 1.153 30 M CA -0.744 54.559 55.300 0.005 0.000 0.924 30 M CB 2.062 34.641 32.600 -0.036 0.000 1.710 30 M HN 0.628 nan 8.290 nan 0.000 0.451 31 Q N 3.052 122.863 119.800 0.017 0.000 2.279 31 Q HA 0.497 4.839 4.340 0.004 0.000 0.256 31 Q C -2.680 173.273 176.000 -0.079 0.000 0.937 31 Q CA -1.900 53.899 55.803 -0.006 0.000 0.933 31 Q CB 0.186 28.967 28.738 0.072 0.000 1.189 31 Q HN 0.341 nan 8.270 nan 0.000 0.417 32 P HA -0.089 nan 4.420 nan 0.000 0.265 32 P C -0.804 176.515 177.300 0.032 0.000 1.187 32 P CA 0.020 63.082 63.100 -0.062 0.000 0.766 32 P CB 0.589 32.254 31.700 -0.058 0.000 0.820 33 V N 0.059 119.977 119.914 0.007 0.000 2.769 33 V HA 0.509 4.631 4.120 0.004 0.000 0.312 33 V C -0.161 175.935 176.094 0.004 0.000 1.061 33 V CA -1.305 61.022 62.300 0.045 0.000 0.931 33 V CB 2.009 33.725 31.823 -0.177 0.000 1.010 33 V HN 0.294 nan 8.190 nan 0.000 0.433 34 K N 2.253 122.579 120.400 -0.123 0.000 2.339 34 K HA 0.702 5.024 4.320 0.004 0.000 0.286 34 K C -0.118 176.323 176.600 -0.264 0.000 1.050 34 K CA 0.343 56.283 56.287 -0.577 0.000 0.956 34 K CB 0.850 32.930 32.500 -0.700 0.000 0.990 34 K HN 1.191 nan 8.250 nan 0.000 0.475 35 A N 3.767 126.343 122.820 -0.406 0.000 2.485 35 A HA 0.794 5.116 4.320 0.004 0.000 0.292 35 A C -1.629 175.675 177.584 -0.466 0.000 1.147 35 A CA -0.780 51.183 52.037 -0.123 0.000 0.750 35 A CB 0.808 19.868 19.000 0.099 0.000 1.331 35 A HN 0.579 nan 8.150 nan 0.000 0.419 36 F N 0.123 120.088 119.950 0.025 0.000 2.557 36 F HA 0.451 4.981 4.527 0.004 0.000 0.316 36 F C 0.242 175.764 175.800 -0.464 0.000 1.141 36 F CA -0.519 57.233 58.000 -0.413 0.000 0.922 36 F CB 2.396 40.890 39.000 -0.843 0.000 1.194 36 F HN 0.527 nan 8.300 nan 0.000 0.443 37 K N 4.908 124.839 120.400 -0.783 0.000 2.183 37 K HA 0.297 4.619 4.320 0.004 0.000 0.272 37 K C 1.085 177.457 176.600 -0.381 0.000 1.113 37 K CA -0.100 55.498 56.287 -1.149 0.000 0.949 37 K CB 0.139 31.585 32.500 -1.758 0.000 1.365 37 K HN 0.862 nan 8.250 nan 0.000 0.420 38 I N -0.236 120.213 120.570 -0.201 0.000 3.291 38 I HA 0.091 4.263 4.170 0.004 0.000 0.279 38 I C 0.176 176.226 176.117 -0.112 0.000 1.294 38 I CA 0.281 61.590 61.300 0.014 0.000 1.428 38 I CB -0.206 37.761 38.000 -0.055 0.000 1.070 38 I HN 0.563 nan 8.210 nan 0.000 0.478 39 H N 0.082 118.945 119.070 -0.346 0.000 2.951 39 H HA 0.253 4.811 4.556 0.004 0.000 0.292 39 H C -0.753 174.385 175.328 -0.317 0.000 1.412 39 H CA -0.835 54.956 56.048 -0.428 0.000 1.206 39 H CB 0.699 30.042 29.762 -0.699 0.000 1.862 39 H HN 0.098 nan 8.280 nan 0.000 0.502 40 N N 2.612 121.152 118.700 -0.267 0.000 2.294 40 N HA -0.016 4.726 4.740 0.004 0.000 0.263 40 N C -0.249 175.337 175.510 0.126 0.000 1.281 40 N CA 1.124 54.139 53.050 -0.060 0.000 0.846 40 N CB 0.242 38.681 38.487 -0.079 0.000 1.061 40 N HN 0.643 nan 8.380 nan 0.000 0.478 41 K N 0.918 121.380 120.400 0.104 0.000 3.547 41 K HA -0.193 4.130 4.320 0.004 0.000 0.309 41 K C -0.534 176.190 176.600 0.206 0.000 1.324 41 K CA 0.976 57.371 56.287 0.180 0.000 0.988 41 K CB -2.137 30.461 32.500 0.164 0.000 1.261 41 K HN 0.633 nan 8.250 nan 0.000 0.444 42 I N 0.050 120.689 120.570 0.115 0.000 2.466 42 I HA 0.395 4.567 4.170 0.004 0.000 0.289 42 I C -0.372 175.745 176.117 0.002 0.000 1.026 42 I CA -0.783 60.580 61.300 0.106 0.000 1.078 42 I CB 1.195 39.215 38.000 0.032 0.000 1.249 42 I HN -0.095 nan 8.210 nan 0.000 0.429 43 W N 4.880 126.169 121.300 -0.018 0.000 2.820 43 W HA 0.725 5.387 4.660 0.004 0.000 0.350 43 W C -0.900 175.637 176.519 0.030 0.000 1.116 43 W CA -0.772 56.568 57.345 -0.008 0.000 1.146 43 W CB 1.539 30.987 29.460 -0.020 0.000 1.433 43 W HN -0.041 nan 8.180 nan 0.000 0.561 44 V N 3.326 123.437 119.914 0.328 0.000 2.577 44 V HA 0.444 4.566 4.120 0.004 0.000 0.303 44 V C -0.542 175.778 176.094 0.376 0.000 1.042 44 V CA -0.973 61.517 62.300 0.317 0.000 0.872 44 V CB 1.572 33.549 31.823 0.257 0.000 0.998 44 V HN 0.357 nan 8.190 nan 0.000 0.423 45 I N 6.380 127.156 120.570 0.343 0.000 2.359 45 I HA 0.339 4.511 4.170 0.004 0.000 0.284 45 I C -2.375 173.870 176.117 0.214 0.000 1.018 45 I CA -1.849 59.618 61.300 0.278 0.000 1.173 45 I CB 2.160 40.285 38.000 0.209 0.000 1.326 45 I HN 0.425 nan 8.210 nan 0.000 0.462 46 P HA 0.151 nan 4.420 nan 0.000 0.226 46 P C -0.657 176.490 177.300 -0.256 0.000 1.783 46 P CA 0.307 63.291 63.100 -0.194 0.000 0.980 46 P CB 0.052 31.736 31.700 -0.026 0.000 1.967 47 E N 1.011 121.105 120.200 -0.176 0.000 2.383 47 E HA 0.346 4.698 4.350 0.004 0.000 0.275 47 E C -0.090 176.477 176.600 -0.054 0.000 0.918 47 E CA -0.934 55.441 56.400 -0.043 0.000 0.764 47 E CB 1.783 31.627 29.700 0.239 0.000 1.252 47 E HN 0.048 nan 8.360 nan 0.000 0.449 48 R N 1.312 121.765 120.500 -0.078 0.000 2.442 48 R HA 0.087 4.429 4.340 0.004 0.000 0.291 48 R C -0.119 176.158 176.300 -0.038 0.000 1.069 48 R CA -0.315 55.743 56.100 -0.070 0.000 1.022 48 R CB -0.004 30.235 30.300 -0.102 0.000 0.976 48 R HN 0.401 nan 8.270 nan 0.000 0.443 49 D N 1.956 122.367 120.400 0.019 0.000 2.367 49 D HA -0.014 4.628 4.640 0.004 0.000 0.255 49 D C 0.430 176.593 176.300 -0.229 0.000 1.300 49 D CA 0.189 54.199 54.000 0.017 0.000 0.959 49 D CB 0.434 41.322 40.800 0.147 0.000 1.064 49 D HN 0.545 nan 8.370 nan 0.000 0.509 50 T N 0.320 114.428 114.554 -0.743 0.000 3.200 50 T HA 0.197 4.549 4.350 0.004 0.000 0.284 50 T C 0.865 175.146 174.700 -0.700 0.000 1.009 50 T CA -0.355 61.343 62.100 -0.670 0.000 0.907 50 T CB -0.448 68.034 68.868 -0.643 0.000 1.120 50 T HN 0.211 nan 8.240 nan 0.000 0.534 51 F N 1.568 121.545 119.950 0.045 0.000 2.534 51 F HA 0.182 4.712 4.527 0.003 0.000 0.274 51 F C 2.908 178.743 175.800 0.058 0.000 0.917 51 F CA 0.448 58.476 58.000 0.048 0.000 1.145 51 F CB -1.180 37.852 39.000 0.053 0.000 1.145 51 F HN 0.166 nan 8.300 nan 0.000 0.746 52 T N -0.678 114.066 114.554 0.317 0.000 2.701 52 T HA -0.309 4.043 4.350 0.004 0.000 0.265 52 T C 0.797 175.534 174.700 0.061 0.000 1.032 52 T CA 1.948 64.151 62.100 0.173 0.000 1.158 52 T CB -0.807 68.064 68.868 0.006 0.000 0.854 52 T HN 0.175 nan 8.240 nan 0.000 0.463 53 N N 1.471 120.193 118.700 0.037 0.000 2.479 53 N HA 0.357 5.099 4.740 0.004 0.000 0.261 53 N C -2.603 172.915 175.510 0.014 0.000 0.979 53 N CA -2.251 50.803 53.050 0.006 0.000 0.930 53 N CB 2.244 40.721 38.487 -0.016 0.000 1.172 53 N HN 0.021 nan 8.380 nan 0.000 0.499 54 P HA -0.012 nan 4.420 nan 0.000 0.226 54 P C 0.625 177.928 177.300 0.005 0.000 1.153 54 P CA 0.780 63.892 63.100 0.021 0.000 0.777 54 P CB 0.556 32.276 31.700 0.033 0.000 0.794 55 E N 0.122 120.324 120.200 0.003 0.000 2.481 55 E HA -0.049 4.303 4.350 0.004 0.000 0.195 55 E C 0.114 176.712 176.600 -0.004 0.000 1.047 55 E CA 0.461 56.861 56.400 0.000 0.000 0.867 55 E CB -0.176 29.526 29.700 0.002 0.000 0.858 55 E HN 0.242 nan 8.360 nan 0.000 0.513 56 E N -1.025 119.168 120.200 -0.012 0.000 2.795 56 E HA 0.300 4.653 4.350 0.004 0.000 0.226 56 E C -0.036 176.532 176.600 -0.053 0.000 1.088 56 E CA -0.144 56.243 56.400 -0.021 0.000 0.812 56 E CB 1.311 31.003 29.700 -0.015 0.000 1.328 56 E HN 0.223 nan 8.360 nan 0.000 0.410 57 G N 1.435 110.205 108.800 -0.050 0.000 2.781 57 G HA2 -0.061 3.901 3.960 0.004 0.000 0.208 57 G HA3 -0.061 3.901 3.960 0.004 0.000 0.208 57 G C 0.373 175.231 174.900 -0.070 0.000 1.099 57 G CA -0.071 44.982 45.100 -0.078 0.000 0.776 57 G HN 0.337 nan 8.290 nan 0.000 0.532 58 D N 0.365 120.741 120.400 -0.040 0.000 2.225 58 D HA 0.313 4.955 4.640 0.004 0.000 0.249 58 D C 0.374 176.665 176.300 -0.016 0.000 1.052 58 D CA -0.457 53.526 54.000 -0.028 0.000 0.909 58 D CB 1.858 42.647 40.800 -0.018 0.000 1.186 58 D HN -0.016 nan 8.370 nan 0.000 0.431 59 L N 2.740 123.957 121.223 -0.010 0.000 2.769 59 L HA 0.188 4.530 4.340 0.004 0.000 0.240 59 L C 0.589 177.489 176.870 0.049 0.000 1.163 59 L CA -0.346 54.502 54.840 0.014 0.000 0.962 59 L CB -0.052 42.003 42.059 -0.006 0.000 1.258 59 L HN 0.210 nan 8.230 nan 0.000 0.513 60 N N 0.536 119.249 118.700 0.021 0.000 2.476 60 N HA 0.342 5.084 4.740 0.004 0.000 0.275 60 N C -2.389 173.055 175.510 -0.110 0.000 1.190 60 N CA -1.349 51.691 53.050 -0.017 0.000 0.977 60 N CB 0.757 39.222 38.487 -0.037 0.000 1.200 60 N HN -0.218 nan 8.380 nan 0.000 0.515 61 P HA 0.097 nan 4.420 nan 0.000 0.267 61 P C -2.253 174.808 177.300 -0.398 0.000 1.200 61 P CA -0.463 62.123 63.100 -0.857 0.000 0.772 61 P CB -0.071 31.244 31.700 -0.642 0.000 0.855 62 P HA 0.183 nan 4.420 nan 0.000 0.281 62 P C -1.906 175.334 177.300 -0.101 0.000 1.249 62 P CA -1.675 61.349 63.100 -0.127 0.000 0.810 62 P CB 0.415 32.091 31.700 -0.041 0.000 1.008 63 P HA -0.057 nan 4.420 nan 0.000 0.223 63 P C 0.179 177.468 177.300 -0.018 0.000 1.151 63 P CA 1.273 64.349 63.100 -0.040 0.000 0.787 63 P CB 0.412 32.096 31.700 -0.026 0.000 0.788 64 E N 0.858 121.056 120.200 -0.002 0.000 2.206 64 E HA 0.368 4.721 4.350 0.004 0.000 0.244 64 E C 0.033 176.674 176.600 0.068 0.000 1.055 64 E CA -0.664 55.756 56.400 0.034 0.000 0.970 64 E CB 0.295 30.018 29.700 0.037 0.000 1.256 64 E HN 0.118 nan 8.360 nan 0.000 0.456 65 A N 3.335 126.201 122.820 0.078 0.000 2.572 65 A HA -0.124 4.199 4.320 0.004 0.000 0.256 65 A C 0.478 178.222 177.584 0.267 0.000 1.041 65 A CA 0.407 52.532 52.037 0.146 0.000 0.790 65 A CB -0.224 18.851 19.000 0.125 0.000 0.947 65 A HN 0.325 nan 8.150 nan 0.000 0.518 66 K N 2.247 122.780 120.400 0.222 0.000 2.436 66 K HA 0.048 4.370 4.320 0.004 0.000 0.275 66 K C 0.234 176.900 176.600 0.110 0.000 0.999 66 K CA 0.410 56.789 56.287 0.153 0.000 0.980 66 K CB 0.433 33.006 32.500 0.121 0.000 0.919 66 K HN 0.757 nan 8.250 nan 0.000 0.484 67 Q N 2.197 121.874 119.800 -0.205 0.000 3.184 67 Q HA 0.108 4.450 4.340 0.004 0.000 0.288 67 Q C -0.375 175.325 176.000 -0.500 0.000 1.412 67 Q CA -0.424 54.847 55.803 -0.886 0.000 0.991 67 Q CB -0.359 27.815 28.738 -0.940 0.000 1.688 67 Q HN 0.354 nan 8.270 nan 0.000 0.554 68 V N -2.679 117.105 119.914 -0.217 0.000 3.040 68 V HA 0.454 4.576 4.120 0.004 0.000 0.312 68 V C -2.445 173.638 176.094 -0.019 0.000 1.115 68 V CA -2.377 59.857 62.300 -0.111 0.000 0.998 68 V CB 1.725 33.527 31.823 -0.036 0.000 1.042 68 V HN 0.074 nan 8.190 nan 0.000 0.433 69 P HA -0.036 nan 4.420 nan 0.000 0.215 69 P C 0.330 177.679 177.300 0.082 0.000 1.157 69 P CA 1.981 65.088 63.100 0.013 0.000 0.874 69 P CB -0.044 31.655 31.700 -0.002 0.000 0.790 70 V N -5.374 114.590 119.914 0.084 0.000 3.007 70 V HA 0.849 4.971 4.120 0.004 0.000 0.311 70 V C -0.866 175.288 176.094 0.101 0.000 1.120 70 V CA -0.778 61.590 62.300 0.114 0.000 0.980 70 V CB 2.208 34.111 31.823 0.134 0.000 1.033 70 V HN 0.123 nan 8.190 nan 0.000 0.429 71 S N 2.232 118.003 115.700 0.118 0.000 2.588 71 S HA 0.840 5.312 4.470 0.004 0.000 0.269 71 S C -1.508 173.116 174.600 0.040 0.000 1.157 71 S CA -0.680 57.536 58.200 0.026 0.000 0.824 71 S CB 1.907 65.176 63.200 0.115 0.000 1.126 71 S HN 2.117 nan 8.310 nan 0.000 0.464 72 Y N 0.275 120.271 120.300 -0.506 0.000 2.480 72 Y HA 0.655 5.208 4.550 0.005 0.000 0.329 72 Y C -2.404 172.810 175.900 -1.143 0.000 1.127 72 Y CA -0.744 56.951 58.100 -0.674 0.000 1.037 72 Y CB 1.186 39.338 38.460 -0.514 0.000 1.320 72 Y HN 0.849 nan 8.280 nan 0.000 0.446 73 Y N 3.301 122.385 120.300 -2.027 0.000 2.562 73 Y HA 0.617 5.169 4.550 0.004 0.000 0.343 73 Y C -0.773 174.433 175.900 -1.155 0.000 1.025 73 Y CA -1.115 56.209 58.100 -1.293 0.000 1.082 73 Y CB 2.092 39.952 38.460 -1.000 0.000 1.264 73 Y HN 0.561 nan 8.280 nan 0.000 0.478 74 D N -0.324 119.853 120.400 -0.373 0.000 2.342 74 D HA -0.005 4.638 4.640 0.004 0.000 0.154 74 D C -0.048 176.261 176.300 0.014 0.000 1.159 74 D CA 0.007 53.924 54.000 -0.139 0.000 1.206 74 D CB 0.198 40.965 40.800 -0.056 0.000 1.872 74 D HN 0.467 nan 8.370 nan 0.000 0.617 75 S N 0.913 116.625 115.700 0.020 0.000 2.547 75 S HA -0.119 4.354 4.470 0.004 0.000 0.235 75 S C 1.583 176.212 174.600 0.049 0.000 0.980 75 S CA 1.472 59.691 58.200 0.031 0.000 0.941 75 S CB -0.406 62.804 63.200 0.017 0.000 0.763 75 S HN 0.541 nan 8.310 nan 0.000 0.532 76 T N -2.739 111.867 114.554 0.086 0.000 3.037 76 T HA 0.160 4.513 4.350 0.004 0.000 0.251 76 T C 0.484 175.259 174.700 0.124 0.000 1.079 76 T CA -0.469 61.684 62.100 0.089 0.000 1.067 76 T CB -0.696 68.229 68.868 0.094 0.000 0.948 76 T HN 0.413 nan 8.240 nan 0.000 0.496 77 Y N 3.153 123.500 120.300 0.077 0.000 2.712 77 Y HA 0.265 4.818 4.550 0.004 0.000 0.333 77 Y C 0.803 176.739 175.900 0.061 0.000 1.225 77 Y CA -1.589 56.581 58.100 0.117 0.000 1.499 77 Y CB -0.119 38.467 38.460 0.211 0.000 1.288 77 Y HN 0.265 nan 8.280 nan 0.000 0.575 78 L N 4.424 125.236 121.223 -0.684 0.000 3.548 78 L HA -0.321 4.022 4.340 0.004 0.000 0.443 78 L C 0.678 177.353 176.870 -0.324 0.000 1.286 78 L CA 1.050 55.485 54.840 -0.675 0.000 0.863 78 L CB -1.544 39.912 42.059 -1.005 0.000 1.734 78 L HN 0.870 nan 8.230 nan 0.000 0.873 79 S N -4.074 111.526 115.700 -0.168 0.000 2.549 79 S HA 0.129 4.602 4.470 0.004 0.000 0.225 79 S C 0.721 175.291 174.600 -0.050 0.000 1.039 79 S CA 0.311 58.460 58.200 -0.085 0.000 0.942 79 S CB 0.703 63.884 63.200 -0.032 0.000 0.881 79 S HN 0.541 nan 8.310 nan 0.000 0.503 80 T N -0.124 114.397 114.554 -0.055 0.000 2.934 80 T HA 0.442 4.794 4.350 0.004 0.000 0.283 80 T C 0.235 174.901 174.700 -0.056 0.000 1.005 80 T CA -0.549 61.539 62.100 -0.021 0.000 1.041 80 T CB 1.144 70.016 68.868 0.005 0.000 1.042 80 T HN -0.149 nan 8.240 nan 0.000 0.505 81 D N 0.961 121.369 120.400 0.013 0.000 2.149 81 D HA -0.133 4.509 4.640 0.004 0.000 0.198 81 D C 1.772 178.062 176.300 -0.017 0.000 0.990 81 D CA 1.142 55.170 54.000 0.047 0.000 0.839 81 D CB -0.035 40.880 40.800 0.192 0.000 0.948 81 D HN 0.522 nan 8.370 nan 0.000 0.460 82 N N 1.064 119.769 118.700 0.008 0.000 2.106 82 N HA -0.127 4.615 4.740 0.004 0.000 0.188 82 N C 1.742 177.236 175.510 -0.027 0.000 1.029 82 N CA 0.671 53.727 53.050 0.010 0.000 0.848 82 N CB -0.294 38.208 38.487 0.025 0.000 1.007 82 N HN 0.418 nan 8.380 nan 0.000 0.423 83 E N 1.151 121.324 120.200 -0.045 0.000 2.058 83 E HA -0.147 4.205 4.350 0.004 0.000 0.194 83 E C 1.869 178.416 176.600 -0.087 0.000 0.997 83 E CA 1.116 57.494 56.400 -0.037 0.000 0.801 83 E CB 0.038 29.704 29.700 -0.056 0.000 0.746 83 E HN 0.375 nan 8.360 nan 0.000 0.450 84 K N 0.546 120.789 120.400 -0.261 0.000 2.002 84 K HA -0.198 4.124 4.320 0.004 0.000 0.209 84 K C 2.025 178.474 176.600 -0.252 0.000 1.048 84 K CA 1.661 57.686 56.287 -0.437 0.000 0.930 84 K CB -0.211 31.637 32.500 -1.088 0.000 0.714 84 K HN 0.058 nan 8.250 nan 0.000 0.438 85 D N 0.891 121.170 120.400 -0.201 0.000 2.104 85 D HA -0.202 4.441 4.640 0.004 0.000 0.194 85 D C 1.758 178.064 176.300 0.011 0.000 0.994 85 D CA 1.206 55.204 54.000 -0.002 0.000 0.830 85 D CB -0.116 40.733 40.800 0.082 0.000 0.959 85 D HN 0.141 nan 8.370 nan 0.000 0.452 86 N N -1.376 117.333 118.700 0.015 0.000 2.309 86 N HA -0.216 4.526 4.740 0.004 0.000 0.182 86 N C 1.781 177.318 175.510 0.045 0.000 1.018 86 N CA 0.677 53.742 53.050 0.024 0.000 0.876 86 N CB -0.137 38.363 38.487 0.022 0.000 0.972 86 N HN 0.367 nan 8.380 nan 0.000 0.434 87 Y N 1.152 121.421 120.300 -0.052 0.000 2.184 87 Y HA -0.147 4.406 4.550 0.005 0.000 0.290 87 Y C 2.327 178.224 175.900 -0.004 0.000 1.129 87 Y CA 1.001 59.090 58.100 -0.018 0.000 1.144 87 Y CB -0.487 37.950 38.460 -0.039 0.000 0.995 87 Y HN 0.006 nan 8.280 nan 0.000 0.513 88 L N 1.238 122.555 121.223 0.156 0.000 2.046 88 L HA -0.191 4.152 4.340 0.004 0.000 0.208 88 L C 2.072 178.925 176.870 -0.028 0.000 1.077 88 L CA 1.910 56.772 54.840 0.037 0.000 0.747 88 L CB -0.703 41.291 42.059 -0.109 0.000 0.896 88 L HN 0.153 nan 8.230 nan 0.000 0.432 89 K N -0.890 119.498 120.400 -0.020 0.000 2.148 89 K HA -0.043 4.279 4.320 0.004 0.000 0.204 89 K C 1.955 178.539 176.600 -0.026 0.000 1.050 89 K CA 1.006 57.287 56.287 -0.010 0.000 0.942 89 K CB -0.492 32.006 32.500 -0.004 0.000 0.724 89 K HN 0.555 nan 8.250 nan 0.000 0.446 90 G N 0.633 109.388 108.800 -0.076 0.000 2.408 90 G HA2 -0.148 3.814 3.960 0.004 0.000 0.215 90 G HA3 -0.148 3.814 3.960 0.004 0.000 0.215 90 G C 1.537 176.393 174.900 -0.072 0.000 1.156 90 G CA 0.232 45.268 45.100 -0.107 0.000 0.793 90 G HN 0.054 nan 8.290 nan 0.000 0.535 91 V N 0.816 120.676 119.914 -0.091 0.000 2.307 91 V HA -0.156 3.966 4.120 0.004 0.000 0.245 91 V C 3.120 179.349 176.094 0.224 0.000 1.045 91 V CA 2.290 64.626 62.300 0.060 0.000 1.024 91 V CB -0.780 31.065 31.823 0.037 0.000 0.651 91 V HN 0.347 nan 8.190 nan 0.000 0.449 92 T N -0.473 114.171 114.554 0.149 0.000 2.635 92 T HA -0.304 4.048 4.350 0.004 0.000 0.267 92 T C 1.992 176.797 174.700 0.174 0.000 1.040 92 T CA 2.177 64.380 62.100 0.173 0.000 1.156 92 T CB -0.242 68.686 68.868 0.100 0.000 0.863 92 T HN 0.419 nan 8.240 nan 0.000 0.430 93 K N 0.346 120.800 120.400 0.090 0.000 2.103 93 K HA -0.014 4.309 4.320 0.004 0.000 0.207 93 K C 2.192 178.830 176.600 0.064 0.000 1.048 93 K CA 1.068 57.394 56.287 0.064 0.000 0.930 93 K CB -0.241 32.278 32.500 0.032 0.000 0.716 93 K HN 0.307 nan 8.250 nan 0.000 0.444 94 L N -0.275 120.968 121.223 0.033 0.000 2.141 94 L HA -0.121 4.222 4.340 0.004 0.000 0.209 94 L C 2.065 178.866 176.870 -0.115 0.000 1.094 94 L CA 0.842 55.642 54.840 -0.066 0.000 0.763 94 L CB -0.300 41.664 42.059 -0.158 0.000 0.908 94 L HN 0.146 nan 8.230 nan 0.000 0.437 95 F N 0.409 120.312 119.950 -0.079 0.000 2.146 95 F HA -0.188 4.342 4.527 0.005 0.000 0.298 95 F C 2.675 178.445 175.800 -0.050 0.000 1.096 95 F CA 1.211 59.139 58.000 -0.120 0.000 1.275 95 F CB -0.123 38.842 39.000 -0.059 0.000 1.008 95 F HN 0.039 nan 8.300 nan 0.000 0.480 96 E N 0.009 120.330 120.200 0.202 0.000 2.077 96 E HA -0.234 4.118 4.350 0.004 0.000 0.193 96 E C 2.245 178.920 176.600 0.125 0.000 0.989 96 E CA 1.000 57.507 56.400 0.177 0.000 0.800 96 E CB -0.554 29.209 29.700 0.105 0.000 0.746 96 E HN 0.386 nan 8.360 nan 0.000 0.452 97 R N 0.693 121.222 120.500 0.048 0.000 2.073 97 R HA -0.086 4.256 4.340 0.004 0.000 0.234 97 R C 2.504 178.920 176.300 0.193 0.000 1.134 97 R CA 1.154 57.279 56.100 0.041 0.000 0.952 97 R CB -0.290 29.994 30.300 -0.027 0.000 0.850 97 R HN 0.101 nan 8.270 nan 0.000 0.433 98 I N -0.177 120.472 120.570 0.132 0.000 2.226 98 I HA -0.297 3.876 4.170 0.004 0.000 0.245 98 I C 2.136 178.299 176.117 0.076 0.000 1.100 98 I CA 1.294 62.675 61.300 0.134 0.000 1.374 98 I CB -0.342 37.554 38.000 -0.173 0.000 1.057 98 I HN 0.277 nan 8.210 nan 0.000 0.413 99 Y N 1.510 121.762 120.300 -0.080 0.000 2.333 99 Y HA -0.246 4.307 4.550 0.004 0.000 0.290 99 Y C 2.666 178.574 175.900 0.013 0.000 1.144 99 Y CA 1.387 59.442 58.100 -0.075 0.000 1.228 99 Y CB -0.240 38.198 38.460 -0.037 0.000 0.985 99 Y HN 0.232 nan 8.280 nan 0.000 0.542 100 S N -0.899 114.818 115.700 0.029 0.000 2.607 100 S HA 0.008 4.481 4.470 0.004 0.000 0.224 100 S C 0.817 175.414 174.600 -0.005 0.000 0.969 100 S CA 0.188 58.386 58.200 -0.003 0.000 0.927 100 S CB -1.246 62.009 63.200 0.091 0.000 0.772 100 S HN 0.457 nan 8.310 nan 0.000 0.533 101 T N -1.283 113.243 114.554 -0.047 0.000 2.943 101 T HA 0.447 4.799 4.350 0.004 0.000 0.284 101 T C 0.190 174.762 174.700 -0.213 0.000 1.015 101 T CA -0.678 61.386 62.100 -0.059 0.000 1.042 101 T CB 1.242 70.015 68.868 -0.158 0.000 1.055 101 T HN -0.122 nan 8.240 nan 0.000 0.500 102 D N 0.212 120.500 120.400 -0.186 0.000 2.084 102 D HA -0.076 4.566 4.640 0.004 0.000 0.194 102 D C 2.002 178.001 176.300 -0.502 0.000 0.990 102 D CA 0.798 54.645 54.000 -0.256 0.000 0.826 102 D CB -0.338 40.441 40.800 -0.035 0.000 0.971 102 D HN 0.385 nan 8.370 nan 0.000 0.453 103 L N 1.054 121.643 121.223 -1.057 0.000 2.013 103 L HA -0.099 4.243 4.340 0.004 0.000 0.212 103 L C 2.256 178.740 176.870 -0.642 0.000 1.073 103 L CA 2.204 56.418 54.840 -1.043 0.000 0.753 103 L CB -0.994 39.982 42.059 -1.805 0.000 0.890 103 L HN 0.100 nan 8.230 nan 0.000 0.432 104 G N -1.381 107.162 108.800 -0.428 0.000 2.418 104 G HA2 -0.307 3.655 3.960 0.004 0.000 0.217 104 G HA3 -0.307 3.655 3.960 0.004 0.000 0.217 104 G C 1.803 176.593 174.900 -0.184 0.000 1.158 104 G CA 0.730 45.773 45.100 -0.096 0.000 0.771 104 G HN 0.391 nan 8.290 nan 0.000 0.545 105 R N -0.436 119.925 120.500 -0.233 0.000 2.105 105 R HA 0.004 4.347 4.340 0.004 0.000 0.239 105 R C 2.581 178.834 176.300 -0.079 0.000 1.135 105 R CA 1.367 57.359 56.100 -0.181 0.000 0.967 105 R CB -0.237 29.881 30.300 -0.304 0.000 0.861 105 R HN 0.390 nan 8.270 nan 0.000 0.442 106 M N -0.031 119.494 119.600 -0.125 0.000 2.064 106 M HA -0.159 4.324 4.480 0.004 0.000 0.260 106 M C 2.265 178.519 176.300 -0.077 0.000 1.073 106 M CA 1.171 56.455 55.300 -0.026 0.000 1.124 106 M CB -0.427 32.207 32.600 0.056 0.000 1.326 106 M HN 0.182 nan 8.290 nan 0.000 0.410 107 L N 1.034 121.994 121.223 -0.440 0.000 2.021 107 L HA -0.212 4.130 4.340 0.004 0.000 0.215 107 L C 2.107 178.801 176.870 -0.293 0.000 1.074 107 L CA 1.929 56.296 54.840 -0.788 0.000 0.760 107 L CB -0.663 40.871 42.059 -0.875 0.000 0.889 107 L HN 0.278 nan 8.230 nan 0.000 0.433 108 L N -1.418 119.683 121.223 -0.203 0.000 2.201 108 L HA -0.177 4.165 4.340 0.004 0.000 0.212 108 L C 2.249 179.149 176.870 0.050 0.000 1.105 108 L CA 1.454 56.216 54.840 -0.131 0.000 0.775 108 L CB -0.831 41.014 42.059 -0.356 0.000 0.913 108 L HN 0.320 nan 8.230 nan 0.000 0.440 109 T N -1.338 113.267 114.554 0.085 0.000 2.812 109 T HA -0.108 4.244 4.350 0.004 0.000 0.264 109 T C 2.154 176.947 174.700 0.154 0.000 1.042 109 T CA 1.408 63.598 62.100 0.149 0.000 1.140 109 T CB 0.025 68.977 68.868 0.141 0.000 0.870 109 T HN 0.249 nan 8.240 nan 0.000 0.445 110 S N 1.331 117.125 115.700 0.158 0.000 2.370 110 S HA -0.035 4.437 4.470 0.004 0.000 0.226 110 S C 2.030 176.814 174.600 0.307 0.000 1.033 110 S CA 0.961 59.316 58.200 0.257 0.000 1.011 110 S CB -0.450 62.920 63.200 0.283 0.000 0.852 110 S HN 0.389 nan 8.310 nan 0.000 0.457 111 I N 1.151 121.839 120.570 0.196 0.000 2.127 111 I HA -0.169 4.004 4.170 0.004 0.000 0.241 111 I C 2.169 178.383 176.117 0.162 0.000 1.075 111 I CA 1.082 62.492 61.300 0.183 0.000 1.334 111 I CB -0.486 37.577 38.000 0.105 0.000 1.040 111 I HN 0.149 nan 8.210 nan 0.000 0.405 112 V N 0.482 120.490 119.914 0.158 0.000 2.469 112 V HA -0.278 3.844 4.120 0.004 0.000 0.251 112 V C 2.446 178.609 176.094 0.115 0.000 1.064 112 V CA 1.800 64.191 62.300 0.153 0.000 1.066 112 V CB -0.792 31.141 31.823 0.183 0.000 0.667 112 V HN 0.366 nan 8.190 nan 0.000 0.461 113 R N 0.341 120.910 120.500 0.115 0.000 2.246 113 R HA 0.090 4.433 4.340 0.004 0.000 0.199 113 R C 1.707 177.987 176.300 -0.033 0.000 0.984 113 R CA 0.628 56.764 56.100 0.060 0.000 1.015 113 R CB -0.157 30.203 30.300 0.099 0.000 0.930 113 R HN 0.512 nan 8.270 nan 0.000 0.475 114 G N 1.068 109.833 108.800 -0.057 0.000 3.284 114 G HA2 0.124 4.086 3.960 0.004 0.000 0.251 114 G HA3 0.124 4.086 3.960 0.004 0.000 0.251 114 G C -0.037 174.748 174.900 -0.192 0.000 0.913 114 G CA -0.396 44.457 45.100 -0.410 0.000 1.947 114 G HN 0.165 nan 8.290 nan 0.000 0.635 115 I N 1.121 121.656 120.570 -0.059 0.000 2.752 115 I HA 0.031 4.203 4.170 0.004 0.000 0.289 115 I C -1.815 174.456 176.117 0.257 0.000 1.197 115 I CA -1.421 59.948 61.300 0.115 0.000 1.432 115 I CB 0.961 39.026 38.000 0.108 0.000 1.359 115 I HN 0.097 nan 8.210 nan 0.000 0.571 116 P HA -0.066 nan 4.420 nan 0.000 0.264 116 P C -0.333 177.209 177.300 0.404 0.000 1.193 116 P CA -0.062 63.212 63.100 0.289 0.000 0.763 116 P CB 0.269 32.112 31.700 0.238 0.000 0.810 117 F N 3.410 123.396 119.950 0.060 0.000 2.595 117 F HA 0.082 4.611 4.527 0.004 0.000 0.359 117 F C 0.043 175.783 175.800 -0.100 0.000 1.147 117 F CA -0.030 57.757 58.000 -0.354 0.000 1.341 117 F CB 0.253 38.797 39.000 -0.758 0.000 1.104 117 F HN 0.362 nan 8.300 nan 0.000 0.603 118 W N 5.445 125.916 121.300 -1.382 0.000 1.518 118 W HA 0.364 5.026 4.660 0.003 0.000 0.426 118 W C 0.777 176.722 176.519 -0.956 0.000 0.675 118 W CA -0.717 56.136 57.345 -0.819 0.000 1.936 118 W CB 0.341 29.524 29.460 -0.461 0.000 1.749 118 W HN 0.645 nan 8.180 nan 0.000 0.247 119 G N 0.015 108.546 108.800 -0.448 0.000 4.291 119 G HA2 0.301 4.263 3.960 0.004 0.000 0.304 119 G HA3 0.301 4.263 3.960 0.004 0.000 0.304 119 G C 1.011 175.918 174.900 0.012 0.000 1.264 119 G CA -0.164 44.883 45.100 -0.087 0.000 1.039 119 G HN 0.424 nan 8.290 nan 0.000 0.578 120 G N -0.169 108.588 108.800 -0.072 0.000 3.189 120 G HA2 0.291 4.253 3.960 0.004 0.000 0.225 120 G HA3 0.291 4.253 3.960 0.004 0.000 0.225 120 G C 0.583 175.511 174.900 0.047 0.000 1.159 120 G CA 0.218 45.304 45.100 -0.023 0.000 0.763 120 G HN 0.481 nan 8.290 nan 0.000 0.549 121 S N -0.449 115.280 115.700 0.048 0.000 2.565 121 S HA 0.405 4.878 4.470 0.004 0.000 0.290 121 S C 1.793 176.443 174.600 0.083 0.000 1.150 121 S CA 0.255 58.492 58.200 0.062 0.000 1.058 121 S CB 1.348 64.581 63.200 0.055 0.000 1.032 121 S HN 0.249 nan 8.310 nan 0.000 0.510 122 T N 1.781 116.380 114.554 0.075 0.000 3.043 122 T HA 0.235 4.587 4.350 0.004 0.000 0.263 122 T C 0.731 175.468 174.700 0.063 0.000 1.094 122 T CA 0.437 62.581 62.100 0.073 0.000 1.127 122 T CB -0.501 68.403 68.868 0.061 0.000 0.905 122 T HN 0.553 nan 8.240 nan 0.000 0.490 123 I N 4.228 124.832 120.570 0.057 0.000 2.363 123 I HA 0.134 4.306 4.170 0.004 0.000 0.292 123 I C 1.130 177.283 176.117 0.059 0.000 1.075 123 I CA -0.584 60.747 61.300 0.051 0.000 1.333 123 I CB 1.044 39.071 38.000 0.045 0.000 1.415 123 I HN 0.174 nan 8.210 nan 0.000 0.502 124 D N 3.237 123.672 120.400 0.057 0.000 2.384 124 D HA -0.174 4.468 4.640 0.004 0.000 0.222 124 D C 1.322 177.659 176.300 0.062 0.000 0.976 124 D CA 1.164 55.202 54.000 0.064 0.000 0.915 124 D CB -0.256 40.577 40.800 0.054 0.000 0.896 124 D HN 0.620 nan 8.370 nan 0.000 0.523 125 T N -3.796 110.790 114.554 0.053 0.000 3.044 125 T HA 0.138 4.490 4.350 0.004 0.000 0.260 125 T C 0.417 175.150 174.700 0.054 0.000 1.019 125 T CA -0.657 61.472 62.100 0.048 0.000 0.921 125 T CB 0.292 69.180 68.868 0.034 0.000 1.053 125 T HN 0.195 nan 8.240 nan 0.000 0.533 126 E N 1.306 121.543 120.200 0.062 0.000 2.166 126 E HA 0.490 4.842 4.350 0.004 0.000 0.275 126 E C -1.025 175.625 176.600 0.083 0.000 0.941 126 E CA -0.806 55.635 56.400 0.069 0.000 0.784 126 E CB 1.059 30.797 29.700 0.064 0.000 1.115 126 E HN 0.341 nan 8.360 nan 0.000 0.399 127 L N 4.673 125.960 121.223 0.107 0.000 2.275 127 L HA 0.451 4.794 4.340 0.004 0.000 0.288 127 L C 0.012 177.057 176.870 0.292 0.000 1.046 127 L CA -0.295 54.633 54.840 0.146 0.000 0.805 127 L CB 1.050 43.184 42.059 0.124 0.000 1.193 127 L HN 0.480 nan 8.230 nan 0.000 0.426 128 K N 2.518 123.047 120.400 0.215 0.000 2.498 128 K HA 0.443 4.766 4.320 0.004 0.000 0.254 128 K C -1.429 174.948 176.600 -0.373 0.000 0.933 128 K CA -0.628 55.682 56.287 0.037 0.000 0.806 128 K CB 3.003 35.492 32.500 -0.018 0.000 1.301 128 K HN 0.278 nan 8.250 nan 0.000 0.432 129 V N 4.891 124.163 119.914 -1.070 0.000 2.881 129 V HA 0.337 4.459 4.120 0.004 0.000 0.303 129 V C -0.147 175.622 176.094 -0.541 0.000 1.070 129 V CA -0.346 61.156 62.300 -1.330 0.000 1.074 129 V CB 0.869 31.751 31.823 -1.568 0.000 1.012 129 V HN 0.623 nan 8.190 nan 0.000 0.482 130 I N 5.259 125.616 120.570 -0.354 0.000 2.304 130 I HA 0.271 4.443 4.170 0.004 0.000 0.291 130 I C 0.811 176.869 176.117 -0.098 0.000 1.018 130 I CA -0.499 60.733 61.300 -0.114 0.000 1.260 130 I CB 1.435 39.425 38.000 -0.016 0.000 1.390 130 I HN 0.821 nan 8.210 nan 0.000 0.475 131 D N 2.310 122.666 120.400 -0.073 0.000 2.309 131 D HA -0.196 4.446 4.640 0.004 0.000 0.212 131 D C 1.561 177.825 176.300 -0.061 0.000 0.968 131 D CA 1.167 55.120 54.000 -0.078 0.000 0.882 131 D CB -0.394 40.361 40.800 -0.076 0.000 0.918 131 D HN 0.603 nan 8.370 nan 0.000 0.503 132 T N -3.430 111.114 114.554 -0.017 0.000 3.160 132 T HA 0.015 4.367 4.350 0.004 0.000 0.257 132 T C 0.929 175.669 174.700 0.067 0.000 1.147 132 T CA -0.067 62.012 62.100 -0.035 0.000 1.064 132 T CB -0.282 68.618 68.868 0.052 0.000 0.949 132 T HN -0.019 nan 8.240 nan 0.000 0.526 133 N N 0.434 119.172 118.700 0.063 0.000 2.273 133 N HA 0.290 5.032 4.740 0.004 0.000 0.231 133 N C -0.561 174.987 175.510 0.063 0.000 1.134 133 N CA -0.205 52.910 53.050 0.109 0.000 0.856 133 N CB 0.143 38.688 38.487 0.097 0.000 1.068 133 N HN 0.443 nan 8.380 nan 0.000 0.510 134 C N 0.056 119.364 119.300 0.014 0.000 3.259 134 C HA 0.739 5.201 4.460 0.004 0.000 0.328 134 C C 0.009 174.960 174.990 -0.065 0.000 1.425 134 C CA -1.047 57.958 59.018 -0.020 0.000 1.465 134 C CB 1.522 29.237 27.740 -0.042 0.000 1.890 134 C HN 0.320 nan 8.230 nan 0.000 0.450 135 I N -0.664 119.837 120.570 -0.114 0.000 3.095 135 I HA 0.633 4.805 4.170 0.004 0.000 0.310 135 I C -1.546 174.467 176.117 -0.174 0.000 1.196 135 I CA -0.488 60.699 61.300 -0.188 0.000 0.985 135 I CB 1.959 39.763 38.000 -0.326 0.000 1.250 135 I HN 0.397 nan 8.210 nan 0.000 0.446 136 N N 2.269 120.846 118.700 -0.206 0.000 2.417 136 N HA 0.475 5.218 4.740 0.004 0.000 0.274 136 N C -1.013 174.405 175.510 -0.153 0.000 0.987 136 N CA -0.388 52.573 53.050 -0.147 0.000 0.912 136 N CB 2.366 40.650 38.487 -0.337 0.000 1.177 136 N HN 0.454 nan 8.380 nan 0.000 0.490 137 V N 4.097 123.978 119.914 -0.055 0.000 2.368 137 V HA 0.344 4.467 4.120 0.004 0.000 0.266 137 V C 0.777 176.906 176.094 0.058 0.000 1.045 137 V CA -0.648 61.616 62.300 -0.060 0.000 0.899 137 V CB 0.301 32.120 31.823 -0.006 0.000 1.006 137 V HN 0.481 nan 8.190 nan 0.000 0.470 138 I N 5.423 126.015 120.570 0.037 0.000 2.452 138 I HA 0.173 4.346 4.170 0.004 0.000 0.287 138 I C 0.547 176.716 176.117 0.088 0.000 1.079 138 I CA -0.184 61.169 61.300 0.088 0.000 1.387 138 I CB 0.623 38.664 38.000 0.067 0.000 1.404 138 I HN 0.561 nan 8.210 nan 0.000 0.522 139 Q N 7.616 127.469 119.800 0.088 0.000 2.312 139 Q HA 0.209 4.552 4.340 0.004 0.000 0.236 139 Q C -1.564 174.468 176.000 0.053 0.000 0.965 139 Q CA -1.794 54.046 55.803 0.062 0.000 0.894 139 Q CB 0.332 29.096 28.738 0.043 0.000 1.225 139 Q HN 0.333 nan 8.270 nan 0.000 0.478 140 P HA -0.218 nan 4.420 nan 0.000 0.216 140 P C 0.530 177.846 177.300 0.027 0.000 1.157 140 P CA 1.862 64.984 63.100 0.037 0.000 0.880 140 P CB 0.153 31.869 31.700 0.027 0.000 0.791 141 D N -2.360 118.052 120.400 0.020 0.000 2.312 141 D HA 0.009 4.651 4.640 0.004 0.000 0.211 141 D C 1.492 177.800 176.300 0.013 0.000 0.964 141 D CA 1.406 55.414 54.000 0.012 0.000 0.877 141 D CB -0.776 40.027 40.800 0.005 0.000 0.924 141 D HN 0.301 nan 8.370 nan 0.000 0.515 142 G N -0.672 108.142 108.800 0.024 0.000 2.380 142 G HA2 -0.213 3.750 3.960 0.004 0.000 0.197 142 G HA3 -0.213 3.750 3.960 0.004 0.000 0.197 142 G C 0.544 175.478 174.900 0.057 0.000 1.001 142 G CA 0.204 45.321 45.100 0.028 0.000 0.668 142 G HN 0.767 nan 8.290 nan 0.000 0.483 143 S N 0.056 115.784 115.700 0.047 0.000 2.640 143 S HA 0.782 5.254 4.470 0.004 0.000 0.262 143 S C -0.062 174.611 174.600 0.122 0.000 1.232 143 S CA 0.399 58.626 58.200 0.046 0.000 0.988 143 S CB 1.111 64.287 63.200 -0.040 0.000 1.034 143 S HN 1.834 nan 8.310 nan 0.000 0.569 144 Y N -2.315 117.974 120.300 -0.019 0.000 2.625 144 Y HA 0.772 5.324 4.550 0.004 0.000 0.338 144 Y C -0.800 175.088 175.900 -0.020 0.000 1.123 144 Y CA -1.399 56.687 58.100 -0.023 0.000 1.046 144 Y CB 1.193 39.630 38.460 -0.037 0.000 1.299 144 Y HN 0.694 nan 8.280 nan 0.000 0.464 145 R N 1.438 122.027 120.500 0.149 0.000 2.621 145 R HA 0.609 4.951 4.340 0.004 0.000 0.292 145 R C -1.139 175.261 176.300 0.167 0.000 0.969 145 R CA -0.978 55.161 56.100 0.064 0.000 0.887 145 R CB 2.446 32.772 30.300 0.043 0.000 1.180 145 R HN 0.900 nan 8.270 nan 0.000 0.450 146 S N 1.452 117.231 115.700 0.132 0.000 2.586 146 S HA 0.256 4.728 4.470 0.004 0.000 0.274 146 S C -0.420 174.218 174.600 0.063 0.000 1.281 146 S CA -0.451 57.813 58.200 0.106 0.000 1.035 146 S CB 1.336 64.593 63.200 0.094 0.000 0.962 146 S HN 0.548 nan 8.310 nan 0.000 0.512 147 E N 0.794 121.015 120.200 0.035 0.000 2.352 147 E HA 0.209 4.562 4.350 0.004 0.000 0.280 147 E C -1.446 175.190 176.600 0.060 0.000 0.930 147 E CA -0.485 55.954 56.400 0.066 0.000 0.765 147 E CB 1.344 31.101 29.700 0.094 0.000 1.219 147 E HN 0.612 nan 8.360 nan 0.000 0.434 148 E N 3.038 123.307 120.200 0.116 0.000 2.343 148 E HA 0.480 4.832 4.350 0.004 0.000 0.269 148 E C -0.444 176.252 176.600 0.159 0.000 1.047 148 E CA -0.370 56.110 56.400 0.132 0.000 0.874 148 E CB 1.186 31.003 29.700 0.196 0.000 1.033 148 E HN 0.382 nan 8.360 nan 0.000 0.409 149 L N -0.315 120.994 121.223 0.144 0.000 2.540 149 L HA 0.521 4.864 4.340 0.004 0.000 0.256 149 L C -0.601 176.355 176.870 0.144 0.000 1.001 149 L CA -1.004 53.944 54.840 0.179 0.000 0.843 149 L CB 1.706 43.873 42.059 0.181 0.000 1.436 149 L HN 0.218 nan 8.230 nan 0.000 0.410 150 N N 0.720 119.509 118.700 0.149 0.000 2.454 150 N HA 0.330 5.072 4.740 0.004 0.000 0.177 150 N C -0.464 175.102 175.510 0.093 0.000 1.049 150 N CA 0.497 53.624 53.050 0.127 0.000 0.887 150 N CB 0.653 39.218 38.487 0.130 0.000 1.095 150 N HN 0.551 nan 8.380 nan 0.000 0.446 151 L N 0.282 121.557 121.223 0.087 0.000 2.445 151 L HA 0.628 4.970 4.340 0.004 0.000 0.262 151 L C -1.611 175.265 176.870 0.011 0.000 0.974 151 L CA -0.828 54.039 54.840 0.045 0.000 0.822 151 L CB 2.285 44.414 42.059 0.117 0.000 1.339 151 L HN -0.254 nan 8.230 nan 0.000 0.409 152 V N 5.098 124.953 119.914 -0.099 0.000 2.686 152 V HA 0.568 4.690 4.120 0.004 0.000 0.306 152 V C -0.756 175.401 176.094 0.105 0.000 1.065 152 V CA -0.573 61.695 62.300 -0.053 0.000 0.894 152 V CB 2.010 33.604 31.823 -0.383 0.000 1.004 152 V HN 0.518 nan 8.190 nan 0.000 0.424 153 I N 5.398 126.102 120.570 0.223 0.000 2.378 153 I HA 0.568 4.741 4.170 0.004 0.000 0.291 153 I C -0.214 176.132 176.117 0.382 0.000 0.992 153 I CA -0.292 61.195 61.300 0.311 0.000 1.154 153 I CB 1.496 39.707 38.000 0.351 0.000 1.315 153 I HN 0.459 nan 8.210 nan 0.000 0.448 154 I N 3.256 124.072 120.570 0.410 0.000 2.934 154 I HA 0.465 4.637 4.170 0.004 0.000 0.306 154 I C 0.694 177.047 176.117 0.392 0.000 1.110 154 I CA -0.846 60.684 61.300 0.383 0.000 1.019 154 I CB 2.505 40.723 38.000 0.363 0.000 1.227 154 I HN 0.603 nan 8.210 nan 0.000 0.434 155 G N 3.615 112.532 108.800 0.195 0.000 2.554 155 G HA2 0.297 4.259 3.960 0.004 0.000 0.238 155 G HA3 0.297 4.259 3.960 0.004 0.000 0.238 155 G C -2.470 172.566 174.900 0.227 0.000 1.259 155 G CA -0.571 44.612 45.100 0.138 0.000 0.843 155 G HN 0.324 nan 8.290 nan 0.000 0.582 156 P HA 0.071 nan 4.420 nan 0.000 0.271 156 P C 0.397 177.771 177.300 0.123 0.000 1.244 156 P CA -0.197 63.052 63.100 0.247 0.000 0.793 156 P CB 1.355 33.215 31.700 0.268 0.000 0.984 157 S N -0.316 115.427 115.700 0.072 0.000 2.301 157 S HA 0.410 4.882 4.470 0.004 0.000 0.245 157 S C 1.825 176.409 174.600 -0.027 0.000 1.191 157 S CA 0.319 58.527 58.200 0.014 0.000 1.032 157 S CB -0.574 62.635 63.200 0.015 0.000 1.104 157 S HN 0.475 nan 8.310 nan 0.000 0.453 158 A N 1.113 123.920 122.820 -0.020 0.000 1.859 158 A HA -0.099 4.223 4.320 0.004 0.000 0.218 158 A C 1.039 178.447 177.584 -0.293 0.000 1.209 158 A CA 2.080 54.115 52.037 -0.004 0.000 0.639 158 A CB -1.251 17.849 19.000 0.166 0.000 0.835 158 A HN 0.763 nan 8.150 nan 0.000 0.450 159 D N -0.038 120.114 120.400 -0.414 0.000 2.367 159 D HA 0.235 4.877 4.640 0.004 0.000 0.255 159 D C 1.004 177.012 176.300 -0.486 0.000 1.300 159 D CA -0.082 53.425 54.000 -0.822 0.000 0.959 159 D CB -0.181 40.328 40.800 -0.484 0.000 1.064 159 D HN 0.370 nan 8.370 nan 0.000 0.509 160 I N 3.516 123.768 120.570 -0.530 0.000 2.315 160 I HA -0.283 3.889 4.170 0.004 0.000 0.251 160 I C 1.911 177.791 176.117 -0.396 0.000 1.125 160 I CA 1.001 62.080 61.300 -0.369 0.000 1.392 160 I CB -0.217 37.461 38.000 -0.537 0.000 1.065 160 I HN 0.574 nan 8.210 nan 0.000 0.424 161 I N -1.648 118.606 120.570 -0.527 0.000 3.855 161 I HA 0.120 4.292 4.170 0.004 0.000 0.327 161 I C 0.868 176.512 176.117 -0.789 0.000 1.359 161 I CA -0.100 60.772 61.300 -0.715 0.000 1.142 161 I CB -0.320 37.367 38.000 -0.522 0.000 1.041 161 I HN 0.147 nan 8.210 nan 0.000 0.403 162 Q N 2.369 121.881 119.800 -0.479 0.000 2.377 162 Q HA 0.363 4.706 4.340 0.004 0.000 0.249 162 Q C -1.537 174.434 176.000 -0.049 0.000 1.005 162 Q CA -0.622 55.027 55.803 -0.257 0.000 0.912 162 Q CB 0.680 29.355 28.738 -0.105 0.000 1.223 162 Q HN 0.277 nan 8.270 nan 0.000 0.459 163 F N 2.967 123.035 119.950 0.197 0.000 2.443 163 F HA 0.483 5.011 4.527 0.003 0.000 0.335 163 F C 0.144 176.073 175.800 0.215 0.000 1.104 163 F CA -0.918 57.232 58.000 0.250 0.000 1.013 163 F CB 1.390 40.609 39.000 0.366 0.000 1.136 163 F HN 0.557 nan 8.300 nan 0.000 0.470 164 E N 0.190 120.630 120.200 0.401 0.000 2.416 164 E HA 0.487 4.839 4.350 0.004 0.000 0.280 164 E C -2.028 174.706 176.600 0.225 0.000 1.055 164 E CA -0.979 55.577 56.400 0.260 0.000 0.825 164 E CB 1.502 31.304 29.700 0.169 0.000 1.312 164 E HN 0.450 nan 8.360 nan 0.000 0.452 165 C N 0.832 120.222 119.300 0.151 0.000 2.350 165 C HA 0.589 5.051 4.460 0.004 0.000 0.348 165 C C -0.523 174.540 174.990 0.122 0.000 1.260 165 C CA -0.085 59.023 59.018 0.151 0.000 1.966 165 C CB -0.220 27.596 27.740 0.128 0.000 2.380 165 C HN 0.485 nan 8.230 nan 0.000 0.535 166 K N 2.262 122.758 120.400 0.160 0.000 2.498 166 K HA 0.687 5.009 4.320 0.004 0.000 0.254 166 K C -1.122 175.556 176.600 0.131 0.000 0.933 166 K CA -0.282 56.058 56.287 0.088 0.000 0.806 166 K CB 2.248 34.764 32.500 0.027 0.000 1.301 166 K HN 0.791 nan 8.250 nan 0.000 0.432 167 S N 0.672 116.377 115.700 0.009 0.000 2.570 167 S HA 0.589 5.061 4.470 0.004 0.000 0.270 167 S C -1.031 173.500 174.600 -0.116 0.000 1.149 167 S CA -1.008 57.244 58.200 0.087 0.000 0.837 167 S CB 0.552 63.896 63.200 0.240 0.000 1.124 167 S HN 0.317 nan 8.310 nan 0.000 0.465 168 F N 1.431 121.436 119.950 0.093 0.000 2.399 168 F HA 0.651 5.181 4.527 0.004 0.000 0.342 168 F C 1.391 177.255 175.800 0.106 0.000 1.106 168 F CA 0.345 58.382 58.000 0.061 0.000 1.196 168 F CB 0.832 39.847 39.000 0.025 0.000 1.163 168 F HN 0.973 nan 8.300 nan 0.000 0.547 169 G N 0.291 109.229 108.800 0.229 0.000 2.531 169 G HA2 0.360 4.322 3.960 0.004 0.000 0.281 169 G HA3 0.360 4.322 3.960 0.004 0.000 0.281 169 G C -1.768 173.280 174.900 0.247 0.000 1.382 169 G CA -0.257 44.967 45.100 0.206 0.000 1.045 169 G HN 0.652 nan 8.290 nan 0.000 0.533 170 H N -1.578 117.553 119.070 0.103 0.000 2.747 170 H HA 0.261 4.819 4.556 0.004 0.000 0.371 170 H C 1.552 176.918 175.328 0.063 0.000 1.161 170 H CA -0.106 55.993 56.048 0.086 0.000 1.167 170 H CB 1.843 31.659 29.762 0.091 0.000 1.732 170 H HN 0.688 nan 8.280 nan 0.000 0.544 171 E N 1.616 121.656 120.200 -0.267 0.000 2.136 171 E HA -0.278 4.074 4.350 0.004 0.000 0.208 171 E C 0.930 177.542 176.600 0.019 0.000 1.035 171 E CA 2.186 58.514 56.400 -0.119 0.000 0.838 171 E CB -0.024 29.567 29.700 -0.182 0.000 0.748 171 E HN 0.216 nan 8.360 nan 0.000 0.459 172 V N 0.056 120.040 119.914 0.115 0.000 3.392 172 V HA 0.249 4.371 4.120 0.004 0.000 0.285 172 V C -0.110 176.053 176.094 0.116 0.000 1.582 172 V CA -0.307 62.058 62.300 0.107 0.000 1.034 172 V CB 0.441 32.317 31.823 0.088 0.000 0.846 172 V HN 0.117 nan 8.190 nan 0.000 0.431 173 L N 1.444 122.774 121.223 0.178 0.000 2.334 173 L HA 0.459 4.802 4.340 0.004 0.000 0.277 173 L C 0.061 176.969 176.870 0.064 0.000 1.075 173 L CA 0.012 54.886 54.840 0.056 0.000 0.804 173 L CB 1.009 43.042 42.059 -0.042 0.000 1.174 173 L HN 0.187 nan 8.230 nan 0.000 0.438 174 N N 2.685 121.393 118.700 0.014 0.000 3.234 174 N HA 0.220 4.962 4.740 0.004 0.000 0.272 174 N C 1.105 176.657 175.510 0.070 0.000 1.254 174 N CA -0.268 52.822 53.050 0.067 0.000 1.087 174 N CB 0.593 39.132 38.487 0.087 0.000 1.356 174 N HN 0.568 nan 8.380 nan 0.000 0.511 175 L N -0.112 121.167 121.223 0.094 0.000 2.051 175 L HA -0.260 4.082 4.340 0.004 0.000 0.214 175 L C 2.509 179.509 176.870 0.216 0.000 1.076 175 L CA 1.527 56.459 54.840 0.153 0.000 0.758 175 L CB -0.902 41.281 42.059 0.207 0.000 0.890 175 L HN 0.573 nan 8.230 nan 0.000 0.433 176 T N -3.542 111.137 114.554 0.208 0.000 3.113 176 T HA 0.001 4.353 4.350 0.004 0.000 0.256 176 T C 1.570 176.432 174.700 0.269 0.000 1.131 176 T CA 0.250 62.489 62.100 0.232 0.000 1.074 176 T CB -0.000 68.985 68.868 0.196 0.000 0.944 176 T HN 0.358 nan 8.240 nan 0.000 0.516 177 R N 0.933 121.604 120.500 0.284 0.000 2.535 177 R HA 0.235 4.577 4.340 0.004 0.000 0.323 177 R C 0.554 177.148 176.300 0.490 0.000 0.979 177 R CA 0.139 56.495 56.100 0.426 0.000 1.120 177 R CB 0.260 30.763 30.300 0.339 0.000 1.306 177 R HN 0.443 nan 8.270 nan 0.000 0.540 178 N N -0.529 118.351 118.700 0.301 0.000 2.235 178 N HA 0.099 4.842 4.740 0.004 0.000 0.231 178 N C 0.952 176.593 175.510 0.218 0.000 1.177 178 N CA 0.465 53.611 53.050 0.161 0.000 0.874 178 N CB 1.148 39.545 38.487 -0.150 0.000 1.097 178 N HN 0.158 nan 8.380 nan 0.000 0.518 179 G N 0.209 109.252 108.800 0.406 0.000 2.268 179 G HA2 -0.409 3.554 3.960 0.004 0.000 0.240 179 G HA3 -0.409 3.554 3.960 0.004 0.000 0.240 179 G C 0.674 175.817 174.900 0.406 0.000 1.010 179 G CA 0.461 45.815 45.100 0.423 0.000 0.618 179 G HN 0.258 nan 8.290 nan 0.000 0.516 180 Y N 1.192 121.554 120.300 0.103 0.000 2.114 180 Y HA 0.299 4.851 4.550 0.003 0.000 0.284 180 Y C 2.348 178.385 175.900 0.228 0.000 1.143 180 Y CA 1.885 60.074 58.100 0.147 0.000 1.135 180 Y CB -0.907 37.645 38.460 0.153 0.000 0.980 180 Y HN 1.569 nan 8.280 nan 0.000 0.499 181 G N -0.593 108.447 108.800 0.399 0.000 2.781 181 G HA2 0.140 4.102 3.960 0.004 0.000 0.683 181 G HA3 0.140 4.102 3.960 0.004 0.000 0.683 181 G C -0.565 174.504 174.900 0.282 0.000 1.390 181 G CA -0.315 44.963 45.100 0.297 0.000 0.850 181 G HN 0.930 nan 8.290 nan 0.000 0.557 182 S N -1.618 114.230 115.700 0.247 0.000 2.552 182 S HA 0.730 5.202 4.470 0.004 0.000 0.272 182 S C -0.313 174.435 174.600 0.246 0.000 1.150 182 S CA 0.170 58.520 58.200 0.250 0.000 0.849 182 S CB 1.463 64.821 63.200 0.264 0.000 1.113 182 S HN 1.775 nan 8.310 nan 0.000 0.458 183 T N 3.542 118.252 114.554 0.259 0.000 2.866 183 T HA 0.153 4.505 4.350 0.004 0.000 0.293 183 T C -0.282 174.598 174.700 0.300 0.000 1.005 183 T CA 0.228 62.472 62.100 0.241 0.000 1.162 183 T CB -0.075 68.946 68.868 0.254 0.000 0.968 183 T HN 0.504 nan 8.240 nan 0.000 0.530 184 Q N 2.162 122.071 119.800 0.182 0.000 2.256 184 Q HA 0.337 4.679 4.340 0.004 0.000 0.257 184 Q C -1.062 175.002 176.000 0.108 0.000 0.936 184 Q CA -0.380 55.555 55.803 0.220 0.000 0.903 184 Q CB 1.390 30.234 28.738 0.176 0.000 1.263 184 Q HN 0.648 nan 8.270 nan 0.000 0.440 185 Y N 1.855 122.261 120.300 0.177 0.000 2.388 185 Y HA 0.421 4.973 4.550 0.004 0.000 0.328 185 Y C 0.182 176.191 175.900 0.182 0.000 0.963 185 Y CA -0.473 57.742 58.100 0.192 0.000 1.240 185 Y CB 0.935 39.515 38.460 0.200 0.000 1.118 185 Y HN 0.406 nan 8.280 nan 0.000 0.484 186 I N 4.370 125.108 120.570 0.280 0.000 2.353 186 I HA 0.400 4.572 4.170 0.004 0.000 0.293 186 I C 0.090 176.405 176.117 0.330 0.000 0.992 186 I CA -0.770 60.691 61.300 0.268 0.000 1.268 186 I CB 1.091 39.203 38.000 0.186 0.000 1.387 186 I HN 0.422 nan 8.210 nan 0.000 0.478 187 R N 5.833 126.543 120.500 0.350 0.000 2.221 187 R HA 0.559 4.901 4.340 0.004 0.000 0.327 187 R C -1.162 175.438 176.300 0.500 0.000 1.033 187 R CA -0.269 56.068 56.100 0.396 0.000 0.887 187 R CB 0.988 31.497 30.300 0.348 0.000 1.057 187 R HN 0.483 nan 8.270 nan 0.000 0.455 188 F N 0.652 120.740 119.950 0.230 0.000 2.693 188 F HA 0.395 4.924 4.527 0.003 0.000 0.309 188 F C -1.465 174.373 175.800 0.063 0.000 1.129 188 F CA -0.538 57.376 58.000 -0.144 0.000 0.948 188 F CB 2.140 40.984 39.000 -0.259 0.000 1.315 188 F HN 0.360 nan 8.300 nan 0.000 0.447 189 S N 4.108 118.945 115.700 -1.438 0.000 2.548 189 S HA 0.597 5.069 4.470 0.004 0.000 0.276 189 S C -2.637 171.259 174.600 -1.173 0.000 1.129 189 S CA -1.313 56.487 58.200 -0.666 0.000 0.931 189 S CB 2.307 65.643 63.200 0.226 0.000 1.068 189 S HN 0.518 nan 8.310 nan 0.000 0.480 190 P HA 0.271 nan 4.420 nan 0.000 0.267 190 P C -0.085 177.073 177.300 -0.236 0.000 1.289 190 P CA 0.140 63.010 63.100 -0.382 0.000 0.866 190 P CB 0.252 31.800 31.700 -0.254 0.000 1.309 191 D N -0.484 119.809 120.400 -0.178 0.000 2.340 191 D HA 0.145 4.787 4.640 0.004 0.000 0.220 191 D C 0.146 175.979 176.300 -0.778 0.000 1.039 191 D CA 0.664 54.436 54.000 -0.380 0.000 0.866 191 D CB 0.070 40.670 40.800 -0.333 0.000 0.913 191 D HN 0.213 nan 8.370 nan 0.000 0.523 192 F N -1.000 118.836 119.950 -0.191 0.000 2.662 192 F HA 0.434 4.963 4.527 0.003 0.000 0.312 192 F C 0.302 175.995 175.800 -0.179 0.000 1.113 192 F CA -0.861 57.011 58.000 -0.212 0.000 0.951 192 F CB 2.234 41.030 39.000 -0.341 0.000 1.344 192 F HN -0.453 nan 8.300 nan 0.000 0.462 193 T N 0.193 114.731 114.554 -0.027 0.000 2.739 193 T HA 0.678 5.031 4.350 0.004 0.000 0.303 193 T C -1.724 172.788 174.700 -0.312 0.000 1.389 193 T CA -0.610 61.398 62.100 -0.153 0.000 1.001 193 T CB 0.735 69.706 68.868 0.171 0.000 1.436 193 T HN 0.283 nan 8.240 nan 0.000 0.500 194 F N 0.284 120.379 119.950 0.242 0.000 2.450 194 F HA 0.759 5.287 4.527 0.002 0.000 0.328 194 F C 1.173 177.159 175.800 0.309 0.000 1.068 194 F CA -0.632 57.497 58.000 0.216 0.000 1.007 194 F CB 1.260 40.357 39.000 0.161 0.000 1.251 194 F HN 0.680 nan 8.300 nan 0.000 0.492 195 G N 0.149 109.246 108.800 0.495 0.000 2.473 195 G HA2 0.720 4.682 3.960 0.004 0.000 0.321 195 G HA3 0.720 4.682 3.960 0.004 0.000 0.321 195 G C -1.858 173.276 174.900 0.390 0.000 1.200 195 G CA -0.689 44.645 45.100 0.390 0.000 0.963 195 G HN 0.653 nan 8.290 nan 0.000 0.483 196 F N -1.670 118.380 119.950 0.167 0.000 2.719 196 F HA 0.638 5.165 4.527 0.000 0.000 0.309 196 F C -0.811 175.079 175.800 0.150 0.000 1.138 196 F CA -1.387 56.690 58.000 0.128 0.000 0.943 196 F CB 1.131 40.181 39.000 0.083 0.000 1.304 196 F HN 0.442 nan 8.300 nan 0.000 0.445 197 E N 1.125 121.476 120.200 0.252 0.000 2.266 197 E HA 0.392 4.744 4.350 0.004 0.000 0.277 197 E C -1.188 175.568 176.600 0.261 0.000 1.018 197 E CA -0.825 55.682 56.400 0.178 0.000 0.840 197 E CB 1.923 31.710 29.700 0.146 0.000 1.082 197 E HN 0.570 nan 8.360 nan 0.000 0.395 198 E N 0.432 120.737 120.200 0.174 0.000 2.221 198 E HA 0.276 4.629 4.350 0.004 0.000 0.268 198 E C -0.604 176.046 176.600 0.083 0.000 0.933 198 E CA -0.587 55.878 56.400 0.109 0.000 0.809 198 E CB 1.311 30.952 29.700 -0.098 0.000 1.190 198 E HN 0.375 nan 8.360 nan 0.000 0.406 199 S N 2.032 117.767 115.700 0.058 0.000 2.800 199 S HA 0.150 4.622 4.470 0.004 0.000 0.266 199 S C 0.363 174.986 174.600 0.038 0.000 1.029 199 S CA -0.317 57.915 58.200 0.054 0.000 1.302 199 S CB 0.084 63.319 63.200 0.059 0.000 1.212 199 S HN 0.326 nan 8.310 nan 0.000 0.683 200 L N 1.202 122.441 121.223 0.026 0.000 2.781 200 L HA 0.499 4.841 4.340 0.004 0.000 0.245 200 L C 1.710 178.593 176.870 0.022 0.000 1.118 200 L CA 0.489 55.343 54.840 0.024 0.000 0.918 200 L CB 0.008 42.081 42.059 0.024 0.000 1.246 200 L HN 0.104 nan 8.230 nan 0.000 0.526 201 E N 0.350 120.555 120.200 0.009 0.000 2.502 201 E HA -0.009 4.343 4.350 0.004 0.000 0.194 201 E C 2.175 178.809 176.600 0.057 0.000 1.062 201 E CA 0.803 57.219 56.400 0.027 0.000 0.867 201 E CB 0.146 29.838 29.700 -0.014 0.000 0.888 201 E HN 0.415 nan 8.360 nan 0.000 0.510 202 V N -0.775 119.169 119.914 0.050 0.000 2.626 202 V HA -0.178 3.944 4.120 0.004 0.000 0.252 202 V C 1.511 177.634 176.094 0.048 0.000 1.067 202 V CA 1.538 63.872 62.300 0.056 0.000 1.081 202 V CB -0.371 31.483 31.823 0.051 0.000 0.686 202 V HN -0.011 nan 8.190 nan 0.000 0.468 203 D N 0.867 121.292 120.400 0.041 0.000 2.263 203 D HA -0.095 4.547 4.640 0.004 0.000 0.208 203 D C 2.018 178.340 176.300 0.037 0.000 0.971 203 D CA 1.962 55.983 54.000 0.034 0.000 0.867 203 D CB -0.010 40.807 40.800 0.028 0.000 0.929 203 D HN 0.602 nan 8.370 nan 0.000 0.492 204 T N -0.102 114.482 114.554 0.050 0.000 3.038 204 T HA 0.057 4.410 4.350 0.004 0.000 0.244 204 T C 0.800 175.535 174.700 0.058 0.000 1.016 204 T CA -0.029 62.104 62.100 0.055 0.000 1.098 204 T CB 0.594 69.509 68.868 0.078 0.000 0.954 204 T HN 0.025 nan 8.240 nan 0.000 0.469 205 N N 2.098 120.844 118.700 0.078 0.000 2.776 205 N HA 0.234 4.976 4.740 0.004 0.000 0.245 205 N C -2.519 173.035 175.510 0.073 0.000 1.121 205 N CA -1.139 51.957 53.050 0.077 0.000 0.852 205 N CB 2.189 40.751 38.487 0.125 0.000 1.142 205 N HN 0.084 nan 8.380 nan 0.000 0.514 206 P HA -0.053 nan 4.420 nan 0.000 0.221 206 P C 0.804 178.137 177.300 0.054 0.000 1.145 206 P CA 0.755 63.883 63.100 0.048 0.000 0.795 206 P CB 0.429 32.148 31.700 0.033 0.000 0.775 207 L N -1.800 119.457 121.223 0.058 0.000 2.741 207 L HA 0.197 4.540 4.340 0.004 0.000 0.237 207 L C 0.466 177.395 176.870 0.097 0.000 1.178 207 L CA -0.772 54.105 54.840 0.062 0.000 0.973 207 L CB -1.387 40.697 42.059 0.043 0.000 1.255 207 L HN -0.018 nan 8.230 nan 0.000 0.498 208 L N 1.136 122.437 121.223 0.130 0.000 2.601 208 L HA 0.275 4.617 4.340 0.004 0.000 0.277 208 L C 1.315 178.324 176.870 0.232 0.000 1.219 208 L CA 0.315 55.286 54.840 0.218 0.000 0.915 208 L CB 0.007 42.187 42.059 0.202 0.000 1.160 208 L HN 0.327 nan 8.230 nan 0.000 0.494 209 G N 3.969 112.938 108.800 0.283 0.000 2.732 209 G HA2 0.397 4.359 3.960 0.004 0.000 0.244 209 G HA3 0.397 4.359 3.960 0.004 0.000 0.244 209 G C -0.439 174.507 174.900 0.077 0.000 1.226 209 G CA -0.084 45.085 45.100 0.115 0.000 0.860 209 G HN 1.135 nan 8.290 nan 0.000 0.583 210 A N -0.659 122.136 122.820 -0.042 0.000 2.306 210 A HA 0.952 5.274 4.320 0.004 0.000 0.330 210 A C 0.803 178.286 177.584 -0.167 0.000 1.146 210 A CA 0.675 52.685 52.037 -0.044 0.000 0.827 210 A CB 0.811 19.799 19.000 -0.020 0.000 1.178 210 A HN 2.693 nan 8.150 nan 0.000 0.490 211 G N 0.485 109.214 108.800 -0.118 0.000 2.582 211 G HA2 -0.050 3.912 3.960 0.004 0.000 0.222 211 G HA3 -0.050 3.912 3.960 0.004 0.000 0.222 211 G C -0.622 174.134 174.900 -0.241 0.000 1.311 211 G CA -0.321 44.679 45.100 -0.166 0.000 0.915 211 G HN 0.883 nan 8.290 nan 0.000 0.528 212 K N -0.443 119.812 120.400 -0.242 0.000 2.218 212 K HA 0.596 4.918 4.320 0.004 0.000 0.276 212 K C -0.527 175.737 176.600 -0.561 0.000 1.022 212 K CA -0.147 55.987 56.287 -0.255 0.000 0.946 212 K CB 0.663 33.125 32.500 -0.064 0.000 1.000 212 K HN 0.278 nan 8.250 nan 0.000 0.468 213 F N 0.961 120.486 119.950 -0.709 0.000 2.432 213 F HA 0.438 4.966 4.527 0.001 0.000 0.329 213 F C 0.545 175.853 175.800 -0.821 0.000 1.076 213 F CA -0.871 56.655 58.000 -0.790 0.000 1.018 213 F CB 1.360 39.865 39.000 -0.825 0.000 1.201 213 F HN 0.465 nan 8.300 nan 0.000 0.489 214 A N 1.294 123.825 122.820 -0.483 0.000 2.309 214 A HA 0.541 4.863 4.320 0.004 0.000 0.298 214 A C -0.113 177.605 177.584 0.224 0.000 1.165 214 A CA -0.456 51.369 52.037 -0.353 0.000 0.821 214 A CB 0.103 18.402 19.000 -1.167 0.000 1.102 214 A HN 0.707 nan 8.150 nan 0.000 0.500 215 T N 2.024 116.862 114.554 0.474 0.000 2.901 215 T HA 0.102 4.454 4.350 0.004 0.000 0.301 215 T C 0.110 175.068 174.700 0.430 0.000 1.012 215 T CA 0.265 62.673 62.100 0.513 0.000 1.135 215 T CB 0.247 69.401 68.868 0.476 0.000 0.936 215 T HN 0.673 nan 8.240 nan 0.000 0.539 216 D N 3.782 124.409 120.400 0.379 0.000 2.371 216 D HA 0.113 4.755 4.640 0.004 0.000 0.256 216 D C -1.504 174.927 176.300 0.218 0.000 1.193 216 D CA -2.179 52.040 54.000 0.365 0.000 0.881 216 D CB 1.554 42.483 40.800 0.214 0.000 1.143 216 D HN 0.140 nan 8.370 nan 0.000 0.473 217 P HA -0.160 nan 4.420 nan 0.000 0.218 217 P C 0.893 178.215 177.300 0.036 0.000 1.146 217 P CA 1.445 64.632 63.100 0.145 0.000 0.820 217 P CB 0.201 31.914 31.700 0.023 0.000 0.778 218 A N -0.820 121.931 122.820 -0.115 0.000 1.933 218 A HA -0.140 4.183 4.320 0.004 0.000 0.218 218 A C 2.276 179.706 177.584 -0.256 0.000 1.175 218 A CA 1.612 53.468 52.037 -0.301 0.000 0.628 218 A CB -1.579 17.053 19.000 -0.613 0.000 0.814 218 A HN 0.067 nan 8.150 nan 0.000 0.444 219 V N -0.371 119.463 119.914 -0.134 0.000 2.548 219 V HA -0.179 3.944 4.120 0.004 0.000 0.249 219 V C 2.682 178.777 176.094 0.002 0.000 1.055 219 V CA 2.319 64.634 62.300 0.025 0.000 1.065 219 V CB -1.075 30.814 31.823 0.110 0.000 0.681 219 V HN 0.600 nan 8.190 nan 0.000 0.462 220 T N 0.568 115.159 114.554 0.061 0.000 2.737 220 T HA -0.144 4.208 4.350 0.004 0.000 0.265 220 T C 1.900 176.571 174.700 -0.049 0.000 1.038 220 T CA 1.637 63.825 62.100 0.147 0.000 1.144 220 T CB -0.301 68.809 68.868 0.404 0.000 0.866 220 T HN 0.296 nan 8.240 nan 0.000 0.434 221 L N 1.691 122.717 121.223 -0.328 0.000 2.046 221 L HA 0.106 4.448 4.340 0.004 0.000 0.208 221 L C 2.603 179.139 176.870 -0.556 0.000 1.077 221 L CA 1.880 56.267 54.840 -0.755 0.000 0.747 221 L CB -1.182 40.282 42.059 -0.991 0.000 0.896 221 L HN 0.220 nan 8.230 nan 0.000 0.432 222 A N -1.316 121.184 122.820 -0.533 0.000 1.908 222 A HA -0.326 3.996 4.320 0.004 0.000 0.218 222 A C 2.273 179.578 177.584 -0.465 0.000 1.181 222 A CA 1.881 53.484 52.037 -0.723 0.000 0.627 222 A CB -1.136 17.100 19.000 -1.274 0.000 0.818 222 A HN 0.750 nan 8.150 nan 0.000 0.445 223 H N -0.298 118.571 119.070 -0.336 0.000 2.289 223 H HA -0.151 4.406 4.556 0.003 0.000 0.296 223 H C 1.993 177.207 175.328 -0.189 0.000 1.091 223 H CA 2.139 58.063 56.048 -0.207 0.000 1.274 223 H CB 0.082 29.819 29.762 -0.043 0.000 1.364 223 H HN 0.378 nan 8.280 nan 0.000 0.490 224 E N 0.409 120.640 120.200 0.050 0.000 2.110 224 E HA -0.125 4.227 4.350 0.004 0.000 0.193 224 E C 2.574 179.134 176.600 -0.066 0.000 0.988 224 E CA 0.823 57.278 56.400 0.092 0.000 0.804 224 E CB -0.277 29.469 29.700 0.076 0.000 0.745 224 E HN 0.562 nan 8.360 nan 0.000 0.458 225 L N 0.331 121.421 121.223 -0.220 0.000 2.141 225 L HA -0.116 4.226 4.340 0.004 0.000 0.209 225 L C 2.428 179.151 176.870 -0.246 0.000 1.094 225 L CA 0.697 55.400 54.840 -0.229 0.000 0.763 225 L CB -0.337 41.511 42.059 -0.352 0.000 0.908 225 L HN 0.098 nan 8.230 nan 0.000 0.437 226 I N -1.254 119.102 120.570 -0.357 0.000 2.252 226 I HA -0.286 3.886 4.170 0.004 0.000 0.245 226 I C 2.632 178.368 176.117 -0.635 0.000 1.102 226 I CA 0.939 61.951 61.300 -0.480 0.000 1.385 226 I CB -0.527 37.165 38.000 -0.513 0.000 1.064 226 I HN 0.314 nan 8.210 nan 0.000 0.414 227 H N 0.911 119.752 119.070 -0.380 0.000 2.321 227 H HA -0.086 4.473 4.556 0.004 0.000 0.300 227 H C 2.389 177.670 175.328 -0.079 0.000 1.087 227 H CA 1.651 57.574 56.048 -0.209 0.000 1.319 227 H CB -0.394 29.339 29.762 -0.049 0.000 1.379 227 H HN 0.332 nan 8.280 nan 0.000 0.501 228 A N 0.694 123.566 122.820 0.086 0.000 1.948 228 A HA -0.155 4.167 4.320 0.004 0.000 0.220 228 A C 2.831 180.495 177.584 0.133 0.000 1.177 228 A CA 1.811 53.916 52.037 0.113 0.000 0.636 228 A CB -1.173 17.876 19.000 0.082 0.000 0.815 228 A HN 0.497 nan 8.150 nan 0.000 0.449 229 G N -1.320 107.511 108.800 0.052 0.000 2.418 229 G HA2 -0.217 3.745 3.960 0.004 0.000 0.217 229 G HA3 -0.217 3.745 3.960 0.004 0.000 0.217 229 G C 1.376 176.462 174.900 0.309 0.000 1.158 229 G CA 1.109 46.306 45.100 0.161 0.000 0.771 229 G HN 0.804 nan 8.290 nan 0.000 0.545 230 H N 0.061 119.217 119.070 0.143 0.000 2.387 230 H HA 0.035 4.593 4.556 0.004 0.000 0.299 230 H C 2.949 178.389 175.328 0.187 0.000 1.090 230 H CA 0.819 56.932 56.048 0.109 0.000 1.332 230 H CB 0.170 29.961 29.762 0.048 0.000 1.386 230 H HN 0.251 nan 8.280 nan 0.000 0.516 231 R N 0.375 121.072 120.500 0.328 0.000 2.119 231 R HA -0.018 4.324 4.340 0.004 0.000 0.222 231 R C 2.176 178.644 176.300 0.279 0.000 1.088 231 R CA 0.583 56.848 56.100 0.274 0.000 0.984 231 R CB -0.024 30.413 30.300 0.228 0.000 0.884 231 R HN 0.268 nan 8.270 nan 0.000 0.447 232 L N -0.544 120.849 121.223 0.284 0.000 2.291 232 L HA -0.115 4.228 4.340 0.004 0.000 0.214 232 L C 1.078 178.027 176.870 0.132 0.000 1.120 232 L CA 1.029 55.990 54.840 0.202 0.000 0.799 232 L CB 0.024 42.182 42.059 0.165 0.000 0.925 232 L HN 0.191 nan 8.230 nan 0.000 0.446 233 Y N -0.469 119.973 120.300 0.237 0.000 2.485 233 Y HA 0.261 4.814 4.550 0.004 0.000 0.260 233 Y C 1.638 177.774 175.900 0.395 0.000 1.173 233 Y CA 0.053 58.334 58.100 0.300 0.000 1.252 233 Y CB 0.102 38.752 38.460 0.317 0.000 1.123 233 Y HN 0.160 nan 8.280 nan 0.000 0.524 234 G N 2.074 111.129 108.800 0.425 0.000 2.341 234 G HA2 -0.313 3.649 3.960 0.004 0.000 0.292 234 G HA3 -0.313 3.649 3.960 0.004 0.000 0.292 234 G C 0.569 175.683 174.900 0.356 0.000 1.021 234 G CA 0.974 46.309 45.100 0.391 0.000 0.905 234 G HN 0.694 nan 8.290 nan 0.000 0.508 235 I N -3.272 117.388 120.570 0.150 0.000 3.833 235 I HA 0.754 4.926 4.170 0.004 0.000 0.328 235 I C 0.975 176.826 176.117 -0.444 0.000 1.554 235 I CA -0.285 60.727 61.300 -0.480 0.000 1.116 235 I CB 0.467 38.202 38.000 -0.442 0.000 1.182 235 I HN 0.298 nan 8.210 nan 0.000 0.459 236 A N 1.857 124.662 122.820 -0.025 0.000 2.425 236 A HA 0.575 4.897 4.320 0.004 0.000 0.249 236 A C 0.131 177.760 177.584 0.075 0.000 1.084 236 A CA -0.224 51.834 52.037 0.036 0.000 0.781 236 A CB 0.184 19.275 19.000 0.152 0.000 1.019 236 A HN 0.468 nan 8.150 nan 0.000 0.490 237 I N 2.333 122.894 120.570 -0.014 0.000 2.529 237 I HA 0.008 4.180 4.170 0.004 0.000 0.284 237 I C 0.910 177.041 176.117 0.022 0.000 1.082 237 I CA -0.460 60.809 61.300 -0.053 0.000 1.406 237 I CB 0.435 38.275 38.000 -0.267 0.000 1.405 237 I HN 0.691 nan 8.210 nan 0.000 0.548 238 N N 8.197 126.920 118.700 0.038 0.000 2.301 238 N HA -0.044 4.698 4.740 0.004 0.000 0.267 238 N C -1.716 173.800 175.510 0.011 0.000 1.304 238 N CA -0.847 52.223 53.050 0.034 0.000 0.851 238 N CB 1.102 39.598 38.487 0.015 0.000 1.070 238 N HN 0.302 nan 8.380 nan 0.000 0.483 239 P HA -0.182 nan 4.420 nan 0.000 0.217 239 P C 1.052 178.359 177.300 0.012 0.000 1.148 239 P CA 1.131 64.247 63.100 0.026 0.000 0.828 239 P CB -0.004 31.712 31.700 0.027 0.000 0.783 240 N N -0.564 118.132 118.700 -0.007 0.000 2.573 240 N HA -0.139 4.603 4.740 0.004 0.000 0.187 240 N C 0.656 176.122 175.510 -0.073 0.000 1.107 240 N CA 0.387 53.422 53.050 -0.025 0.000 0.918 240 N CB -0.204 38.267 38.487 -0.026 0.000 0.966 240 N HN -0.064 nan 8.380 nan 0.000 0.448 241 R N 1.348 121.779 120.500 -0.114 0.000 2.308 241 R HA 0.347 4.690 4.340 0.004 0.000 0.325 241 R C -1.257 174.894 176.300 -0.248 0.000 1.161 241 R CA -0.334 55.569 56.100 -0.329 0.000 1.022 241 R CB 0.291 30.370 30.300 -0.367 0.000 1.091 241 R HN -0.064 nan 8.270 nan 0.000 0.497 242 V N 4.355 124.200 119.914 -0.114 0.000 2.914 242 V HA 0.409 4.531 4.120 0.004 0.000 0.314 242 V C -0.576 175.814 176.094 0.494 0.000 1.084 242 V CA -0.901 61.548 62.300 0.248 0.000 0.963 242 V CB 1.954 33.872 31.823 0.157 0.000 1.025 242 V HN 0.495 nan 8.190 nan 0.000 0.432 243 F N 4.227 124.452 119.950 0.458 0.000 2.515 243 F HA 0.370 4.900 4.527 0.005 0.000 0.353 243 F C 0.916 176.841 175.800 0.209 0.000 1.213 243 F CA -0.548 57.674 58.000 0.369 0.000 1.194 243 F CB 0.135 39.276 39.000 0.234 0.000 1.488 243 F HN 0.289 nan 8.300 nan 0.000 0.619 244 K N 3.401 123.853 120.400 0.087 0.000 2.448 244 K HA 0.233 4.555 4.320 0.004 0.000 0.278 244 K C -0.231 176.401 176.600 0.053 0.000 1.009 244 K CA -0.058 56.264 56.287 0.059 0.000 0.995 244 K CB 0.978 33.480 32.500 0.004 0.000 0.917 244 K HN 0.384 nan 8.250 nan 0.000 0.481 245 V N -0.024 119.938 119.914 0.080 0.000 2.815 245 V HA 0.443 4.565 4.120 0.004 0.000 0.314 245 V C 0.100 176.217 176.094 0.038 0.000 1.064 245 V CA -1.264 61.083 62.300 0.078 0.000 0.952 245 V CB 1.799 33.690 31.823 0.113 0.000 1.020 245 V HN 0.501 nan 8.190 nan 0.000 0.439 246 N N 2.419 121.137 118.700 0.030 0.000 2.530 246 N HA 0.365 5.107 4.740 0.004 0.000 0.273 246 N C 0.744 176.248 175.510 -0.010 0.000 1.173 246 N CA 0.652 53.705 53.050 0.005 0.000 0.967 246 N CB 1.545 40.036 38.487 0.006 0.000 1.109 246 N HN 1.098 nan 8.380 nan 0.000 0.453 247 T N -2.921 111.614 114.554 -0.033 0.000 3.332 247 T HA 0.078 4.430 4.350 0.004 0.000 0.304 247 T C 0.737 175.390 174.700 -0.078 0.000 0.971 247 T CA -0.593 61.477 62.100 -0.050 0.000 0.954 247 T CB -0.253 68.600 68.868 -0.025 0.000 1.175 247 T HN 0.473 nan 8.240 nan 0.000 0.519 248 N N 2.210 120.854 118.700 -0.093 0.000 2.368 248 N HA 0.161 4.904 4.740 0.004 0.000 0.176 248 N C 0.992 176.414 175.510 -0.148 0.000 1.021 248 N CA 0.301 53.296 53.050 -0.092 0.000 0.888 248 N CB -0.388 38.061 38.487 -0.063 0.000 0.995 248 N HN 0.542 nan 8.380 nan 0.000 0.437 249 A N 1.096 123.744 122.820 -0.286 0.000 2.386 249 A HA 0.192 4.514 4.320 0.004 0.000 0.246 249 A C 0.974 178.269 177.584 -0.481 0.000 1.089 249 A CA -0.385 51.340 52.037 -0.521 0.000 0.790 249 A CB -0.149 18.144 19.000 -1.178 0.000 1.042 249 A HN 0.470 nan 8.150 nan 0.000 0.497 250 Y N -0.614 119.461 120.300 -0.375 0.000 2.314 250 Y HA -0.133 4.419 4.550 0.003 0.000 0.293 250 Y C 1.572 177.408 175.900 -0.106 0.000 1.129 250 Y CA 1.494 59.493 58.100 -0.167 0.000 1.201 250 Y CB -0.923 37.507 38.460 -0.051 0.000 0.999 250 Y HN 0.682 nan 8.280 nan 0.000 0.541 251 Y N 0.242 120.121 120.300 -0.702 0.000 2.511 251 Y HA 0.381 4.934 4.550 0.004 0.000 0.279 251 Y C 0.085 175.886 175.900 -0.165 0.000 1.157 251 Y CA -0.985 56.870 58.100 -0.408 0.000 1.300 251 Y CB -0.551 37.553 38.460 -0.593 0.000 1.052 251 Y HN 0.075 nan 8.280 nan 0.000 0.529 252 E N 1.580 121.621 120.200 -0.265 0.000 2.319 252 E HA 0.261 4.613 4.350 0.004 0.000 0.268 252 E C -0.297 176.295 176.600 -0.014 0.000 1.050 252 E CA -0.694 55.668 56.400 -0.063 0.000 0.878 252 E CB 1.058 30.659 29.700 -0.165 0.000 1.066 252 E HN 0.229 nan 8.360 nan 0.000 0.406 253 M N 0.893 120.515 119.600 0.038 0.000 2.219 253 M HA -0.028 4.454 4.480 0.004 0.000 0.307 253 M C 1.178 177.478 176.300 0.000 0.000 1.116 253 M CA 0.353 55.671 55.300 0.030 0.000 1.181 253 M CB 0.402 33.027 32.600 0.041 0.000 1.410 253 M HN 0.480 nan 8.290 nan 0.000 0.454 254 S N -0.368 115.329 115.700 -0.005 0.000 2.421 254 S HA 0.207 4.679 4.470 0.004 0.000 0.224 254 S C 0.537 175.124 174.600 -0.021 0.000 1.035 254 S CA 0.589 58.780 58.200 -0.016 0.000 0.953 254 S CB 0.279 63.473 63.200 -0.010 0.000 0.810 254 S HN 0.886 nan 8.310 nan 0.000 0.497 255 G N 0.482 109.263 108.800 -0.032 0.000 2.720 255 G HA2 0.609 4.571 3.960 0.004 0.000 0.295 255 G HA3 0.609 4.571 3.960 0.004 0.000 0.295 255 G C -2.250 172.628 174.900 -0.037 0.000 1.437 255 G CA -0.461 44.618 45.100 -0.035 0.000 0.886 255 G HN 0.152 nan 8.290 nan 0.000 0.509 256 L N 0.453 121.681 121.223 0.009 0.000 2.710 256 L HA 0.542 4.884 4.340 0.004 0.000 0.262 256 L C -1.293 175.636 176.870 0.099 0.000 0.940 256 L CA -0.511 54.360 54.840 0.053 0.000 0.944 256 L CB 2.145 44.276 42.059 0.120 0.000 1.348 256 L HN 0.421 nan 8.230 nan 0.000 0.425 257 E N 4.858 125.116 120.200 0.097 0.000 2.373 257 E HA 0.362 4.714 4.350 0.004 0.000 0.233 257 E C -1.067 175.638 176.600 0.174 0.000 1.035 257 E CA -0.107 56.365 56.400 0.120 0.000 0.930 257 E CB 1.574 31.317 29.700 0.072 0.000 1.278 257 E HN 0.328 nan 8.360 nan 0.000 0.452 258 V N 2.613 122.662 119.914 0.226 0.000 2.328 258 V HA 0.148 4.270 4.120 0.004 0.000 0.278 258 V C 0.698 176.935 176.094 0.238 0.000 1.021 258 V CA -0.724 61.709 62.300 0.222 0.000 0.838 258 V CB 1.175 33.136 31.823 0.231 0.000 0.999 258 V HN 0.492 nan 8.190 nan 0.000 0.447 259 S N 4.384 120.191 115.700 0.179 0.000 2.584 259 S HA 0.322 4.795 4.470 0.004 0.000 0.270 259 S C 0.906 175.697 174.600 0.317 0.000 1.346 259 S CA -0.145 58.199 58.200 0.240 0.000 1.018 259 S CB 0.400 63.685 63.200 0.142 0.000 0.899 259 S HN 0.478 nan 8.310 nan 0.000 0.542 260 F N 0.659 120.661 119.950 0.086 0.000 2.134 260 F HA -0.064 4.466 4.527 0.005 0.000 0.299 260 F C 2.728 178.508 175.800 -0.034 0.000 1.097 260 F CA 1.294 59.334 58.000 0.067 0.000 1.264 260 F CB -0.249 38.812 39.000 0.101 0.000 1.001 260 F HN 0.727 nan 8.300 nan 0.000 0.479 261 E N 1.055 121.360 120.200 0.174 0.000 2.171 261 E HA -0.272 4.080 4.350 0.004 0.000 0.197 261 E C 1.729 178.410 176.600 0.134 0.000 0.997 261 E CA 1.580 58.045 56.400 0.108 0.000 0.810 261 E CB -0.193 29.584 29.700 0.127 0.000 0.738 261 E HN 0.247 nan 8.360 nan 0.000 0.467 262 E N -0.149 120.094 120.200 0.072 0.000 2.072 262 E HA -0.038 4.315 4.350 0.004 0.000 0.190 262 E C 2.024 178.485 176.600 -0.230 0.000 0.982 262 E CA 1.115 57.468 56.400 -0.079 0.000 0.803 262 E CB -0.264 29.257 29.700 -0.298 0.000 0.755 262 E HN 0.393 nan 8.360 nan 0.000 0.453 263 L N 0.275 121.356 121.223 -0.237 0.000 2.056 263 L HA -0.127 4.215 4.340 0.004 0.000 0.207 263 L C 2.772 179.534 176.870 -0.180 0.000 1.078 263 L CA 1.497 56.159 54.840 -0.297 0.000 0.749 263 L CB -0.534 41.280 42.059 -0.408 0.000 0.901 263 L HN 0.139 nan 8.230 nan 0.000 0.433 264 R N 0.009 120.433 120.500 -0.127 0.000 2.083 264 R HA -0.181 4.161 4.340 0.004 0.000 0.237 264 R C 2.130 178.389 176.300 -0.068 0.000 1.137 264 R CA 2.205 58.243 56.100 -0.102 0.000 0.951 264 R CB -0.534 29.695 30.300 -0.118 0.000 0.851 264 R HN 0.206 nan 8.270 nan 0.000 0.434 265 T N 0.706 115.230 114.554 -0.051 0.000 2.833 265 T HA -0.149 4.203 4.350 0.004 0.000 0.269 265 T C 1.260 175.859 174.700 -0.167 0.000 1.054 265 T CA 1.509 63.508 62.100 -0.168 0.000 1.135 265 T CB -0.306 68.264 68.868 -0.496 0.000 0.869 265 T HN 0.317 nan 8.240 nan 0.000 0.466 266 F N 1.090 120.941 119.950 -0.165 0.000 2.163 266 F HA 0.257 4.785 4.527 0.001 0.000 0.297 266 F C 1.637 177.363 175.800 -0.122 0.000 1.094 266 F CA 1.252 59.205 58.000 -0.079 0.000 1.290 266 F CB -0.463 38.499 39.000 -0.064 0.000 1.017 266 F HN 0.360 nan 8.300 nan 0.000 0.483 267 G N -0.185 108.615 108.800 -0.001 0.000 2.496 267 G HA2 0.135 4.097 3.960 0.004 0.000 0.243 267 G HA3 0.135 4.097 3.960 0.004 0.000 0.243 267 G C 0.827 175.723 174.900 -0.008 0.000 1.176 267 G CA 0.065 45.114 45.100 -0.087 0.000 0.940 267 G HN 1.477 nan 8.290 nan 0.000 0.573 268 G N -0.320 108.442 108.800 -0.063 0.000 2.594 268 G HA2 -0.148 3.814 3.960 0.004 0.000 0.297 268 G HA3 -0.148 3.814 3.960 0.004 0.000 0.297 268 G C 1.006 175.856 174.900 -0.084 0.000 1.273 268 G CA 2.184 47.264 45.100 -0.033 0.000 0.974 268 G HN 2.549 nan 8.290 nan 0.000 0.552 269 H N 0.393 119.438 119.070 -0.041 0.000 2.548 269 H HA 0.170 4.727 4.556 0.002 0.000 0.265 269 H C 1.722 176.807 175.328 -0.405 0.000 0.969 269 H CA 1.161 57.143 56.048 -0.110 0.000 1.155 269 H CB 0.039 29.792 29.762 -0.015 0.000 1.394 269 H HN 0.445 nan 8.280 nan 0.000 0.570 270 D N 2.289 122.205 120.400 -0.807 0.000 2.117 270 D HA -0.068 4.575 4.640 0.004 0.000 0.197 270 D C 2.373 178.114 176.300 -0.932 0.000 0.987 270 D CA 1.806 55.061 54.000 -1.242 0.000 0.829 270 D CB -0.264 40.043 40.800 -0.823 0.000 0.961 270 D HN 0.499 nan 8.370 nan 0.000 0.460 271 A N 0.436 122.990 122.820 -0.443 0.000 2.070 271 A HA -0.173 4.149 4.320 0.004 0.000 0.220 271 A C 1.742 179.219 177.584 -0.178 0.000 1.159 271 A CA 1.156 53.032 52.037 -0.268 0.000 0.656 271 A CB -0.325 18.585 19.000 -0.150 0.000 0.800 271 A HN 0.154 nan 8.150 nan 0.000 0.453 272 K N -0.939 119.373 120.400 -0.147 0.000 2.505 272 K HA 0.112 4.434 4.320 0.004 0.000 0.192 272 K C 0.530 177.256 176.600 0.211 0.000 1.025 272 K CA -0.058 56.253 56.287 0.039 0.000 1.086 272 K CB -0.054 32.499 32.500 0.089 0.000 0.840 272 K HN 0.417 nan 8.250 nan 0.000 0.514 273 F N 1.199 121.079 119.950 -0.117 0.000 2.456 273 F HA 0.076 4.605 4.527 0.003 0.000 0.298 273 F C 1.061 176.888 175.800 0.044 0.000 1.104 273 F CA -0.103 57.825 58.000 -0.120 0.000 1.435 273 F CB -0.277 38.380 39.000 -0.573 0.000 1.078 273 F HN -0.114 nan 8.300 nan 0.000 0.546 274 I N 1.779 122.438 120.570 0.147 0.000 2.396 274 I HA 0.041 4.213 4.170 0.004 0.000 0.289 274 I C 0.110 176.333 176.117 0.177 0.000 1.056 274 I CA -0.793 60.595 61.300 0.147 0.000 1.365 274 I CB 0.307 38.337 38.000 0.051 0.000 1.407 274 I HN 0.022 nan 8.210 nan 0.000 0.509 275 D N 3.880 124.393 120.400 0.188 0.000 2.371 275 D HA 0.064 4.707 4.640 0.004 0.000 0.242 275 D C 0.920 177.295 176.300 0.126 0.000 1.218 275 D CA -0.498 53.585 54.000 0.138 0.000 0.945 275 D CB 0.634 41.501 40.800 0.112 0.000 1.137 275 D HN 0.379 nan 8.370 nan 0.000 0.464 276 S N -0.582 115.173 115.700 0.092 0.000 2.382 276 S HA -0.137 4.335 4.470 0.004 0.000 0.228 276 S C 1.658 176.294 174.600 0.060 0.000 1.027 276 S CA 0.151 58.398 58.200 0.078 0.000 0.991 276 S CB -0.402 62.830 63.200 0.055 0.000 0.823 276 S HN 0.491 nan 8.310 nan 0.000 0.469 277 L N 2.097 123.345 121.223 0.042 0.000 1.997 277 L HA -0.227 4.116 4.340 0.004 0.000 0.216 277 L C 2.176 179.029 176.870 -0.028 0.000 1.074 277 L CA 2.040 56.884 54.840 0.007 0.000 0.763 277 L CB -1.227 40.834 42.059 0.004 0.000 0.890 277 L HN 0.435 nan 8.230 nan 0.000 0.434 278 Q N -0.940 118.857 119.800 -0.004 0.000 2.230 278 Q HA -0.223 4.120 4.340 0.004 0.000 0.202 278 Q C 1.964 177.922 176.000 -0.069 0.000 0.963 278 Q CA 1.335 57.063 55.803 -0.124 0.000 0.866 278 Q CB 0.008 28.800 28.738 0.089 0.000 0.931 278 Q HN 0.610 nan 8.270 nan 0.000 0.452 279 E N 1.056 121.357 120.200 0.169 0.000 2.047 279 E HA -0.177 4.175 4.350 0.004 0.000 0.191 279 E C 1.513 178.247 176.600 0.223 0.000 0.987 279 E CA 1.010 57.595 56.400 0.308 0.000 0.799 279 E CB 0.175 30.012 29.700 0.228 0.000 0.752 279 E HN 0.310 nan 8.360 nan 0.000 0.449 280 N N 0.902 119.660 118.700 0.097 0.000 2.331 280 N HA -0.165 4.578 4.740 0.004 0.000 0.180 280 N C 1.637 177.157 175.510 0.017 0.000 1.019 280 N CA 0.881 53.963 53.050 0.054 0.000 0.881 280 N CB -0.255 38.245 38.487 0.021 0.000 0.972 280 N HN 0.383 nan 8.380 nan 0.000 0.435 281 E N 0.620 120.776 120.200 -0.073 0.000 2.012 281 E HA -0.189 4.163 4.350 0.004 0.000 0.197 281 E C 1.365 177.918 176.600 -0.080 0.000 1.007 281 E CA 1.207 57.504 56.400 -0.172 0.000 0.816 281 E CB -0.123 29.325 29.700 -0.420 0.000 0.762 281 E HN 0.132 nan 8.360 nan 0.000 0.451 282 F N 0.923 120.932 119.950 0.098 0.000 2.065 282 F HA -0.164 4.365 4.527 0.004 0.000 0.298 282 F C 2.796 178.717 175.800 0.202 0.000 1.112 282 F CA 1.697 59.789 58.000 0.152 0.000 1.212 282 F CB -0.931 38.286 39.000 0.360 0.000 0.975 282 F HN 0.059 nan 8.300 nan 0.000 0.476 283 R N 0.608 121.289 120.500 0.302 0.000 2.080 283 R HA -0.180 4.163 4.340 0.004 0.000 0.236 283 R C 2.380 178.703 176.300 0.038 0.000 1.137 283 R CA 1.505 57.543 56.100 -0.104 0.000 0.943 283 R CB -0.702 29.493 30.300 -0.175 0.000 0.846 283 R HN 0.309 nan 8.270 nan 0.000 0.431 284 L N 0.423 121.680 121.223 0.057 0.000 2.042 284 L HA -0.234 4.109 4.340 0.004 0.000 0.210 284 L C 1.956 178.871 176.870 0.076 0.000 1.076 284 L CA 1.994 56.873 54.840 0.065 0.000 0.749 284 L CB -1.005 41.078 42.059 0.039 0.000 0.893 284 L HN 0.317 nan 8.230 nan 0.000 0.432 285 Y N 0.041 120.293 120.300 -0.080 0.000 2.145 285 Y HA -0.303 4.250 4.550 0.004 0.000 0.286 285 Y C 2.438 178.225 175.900 -0.189 0.000 1.145 285 Y CA 2.179 60.169 58.100 -0.183 0.000 1.148 285 Y CB -0.581 37.694 38.460 -0.308 0.000 0.981 285 Y HN 0.197 nan 8.280 nan 0.000 0.507 286 Y N -1.532 118.901 120.300 0.220 0.000 2.373 286 Y HA -0.197 4.355 4.550 0.004 0.000 0.293 286 Y C 2.298 178.131 175.900 -0.113 0.000 1.129 286 Y CA 1.256 59.453 58.100 0.162 0.000 1.226 286 Y CB -1.239 37.442 38.460 0.368 0.000 1.000 286 Y HN 0.344 nan 8.280 nan 0.000 0.549 287 Y N 1.360 121.435 120.300 -0.375 0.000 2.181 287 Y HA -0.245 4.307 4.550 0.004 0.000 0.288 287 Y C 1.921 177.513 175.900 -0.512 0.000 1.146 287 Y CA 1.620 59.083 58.100 -1.062 0.000 1.164 287 Y CB -0.656 37.288 38.460 -0.859 0.000 0.982 287 Y HN 0.030 nan 8.280 nan 0.000 0.515 288 N N 0.261 118.684 118.700 -0.461 0.000 2.309 288 N HA -0.129 4.613 4.740 0.004 0.000 0.182 288 N C 1.630 176.925 175.510 -0.358 0.000 1.018 288 N CA 1.015 53.783 53.050 -0.470 0.000 0.876 288 N CB -0.136 38.149 38.487 -0.337 0.000 0.972 288 N HN 0.324 nan 8.380 nan 0.000 0.434 289 K N 0.220 120.462 120.400 -0.264 0.000 2.103 289 K HA 0.017 4.339 4.320 0.004 0.000 0.204 289 K C 1.746 178.342 176.600 -0.006 0.000 1.052 289 K CA 0.505 56.725 56.287 -0.112 0.000 0.945 289 K CB -0.467 32.067 32.500 0.056 0.000 0.722 289 K HN 0.142 nan 8.250 nan 0.000 0.443 290 F N 2.013 121.804 119.950 -0.266 0.000 2.186 290 F HA -0.074 4.455 4.527 0.004 0.000 0.299 290 F C 2.159 177.737 175.800 -0.370 0.000 1.090 290 F CA 1.036 58.855 58.000 -0.301 0.000 1.307 290 F CB -0.219 38.690 39.000 -0.151 0.000 1.019 290 F HN -0.027 nan 8.300 nan 0.000 0.489 291 K N -0.035 120.209 120.400 -0.260 0.000 2.057 291 K HA -0.161 4.162 4.320 0.004 0.000 0.207 291 K C 1.633 178.101 176.600 -0.220 0.000 1.049 291 K CA 1.574 57.685 56.287 -0.293 0.000 0.931 291 K CB -0.387 31.848 32.500 -0.442 0.000 0.714 291 K HN 0.176 nan 8.250 nan 0.000 0.440 292 D N 1.087 121.356 120.400 -0.218 0.000 2.144 292 D HA -0.128 4.514 4.640 0.004 0.000 0.199 292 D C 1.898 178.077 176.300 -0.201 0.000 0.984 292 D CA 0.949 54.847 54.000 -0.170 0.000 0.834 292 D CB -0.195 40.520 40.800 -0.142 0.000 0.955 292 D HN 0.206 nan 8.370 nan 0.000 0.465 293 I N 1.066 121.436 120.570 -0.333 0.000 2.315 293 I HA -0.224 3.949 4.170 0.004 0.000 0.248 293 I C 2.454 178.362 176.117 -0.348 0.000 1.117 293 I CA 0.803 61.766 61.300 -0.562 0.000 1.404 293 I CB -0.176 37.207 38.000 -1.029 0.000 1.071 293 I HN -0.076 nan 8.210 nan 0.000 0.419 294 A N 0.201 122.880 122.820 -0.234 0.000 1.933 294 A HA -0.197 4.125 4.320 0.004 0.000 0.218 294 A C 2.487 180.075 177.584 0.006 0.000 1.175 294 A CA 2.202 54.214 52.037 -0.043 0.000 0.628 294 A CB -0.662 18.329 19.000 -0.016 0.000 0.814 294 A HN 0.389 nan 8.150 nan 0.000 0.444 295 S N -0.373 115.297 115.700 -0.050 0.000 2.356 295 S HA -0.134 4.338 4.470 0.004 0.000 0.223 295 S C 2.073 176.670 174.600 -0.006 0.000 1.032 295 S CA 1.787 59.970 58.200 -0.029 0.000 1.005 295 S CB -0.655 62.517 63.200 -0.048 0.000 0.867 295 S HN 0.704 nan 8.310 nan 0.000 0.449 296 T N 3.171 117.719 114.554 -0.010 0.000 2.665 296 T HA -0.064 4.288 4.350 0.004 0.000 0.268 296 T C 1.772 176.527 174.700 0.091 0.000 1.035 296 T CA 1.205 63.334 62.100 0.049 0.000 1.151 296 T CB -0.564 68.350 68.868 0.076 0.000 0.862 296 T HN 0.230 nan 8.240 nan 0.000 0.438 297 L N 0.954 122.246 121.223 0.114 0.000 2.017 297 L HA -0.137 4.205 4.340 0.004 0.000 0.208 297 L C 2.675 179.565 176.870 0.033 0.000 1.073 297 L CA 1.108 56.047 54.840 0.165 0.000 0.745 297 L CB -0.690 41.572 42.059 0.338 0.000 0.894 297 L HN 0.188 nan 8.230 nan 0.000 0.432 298 N N 0.622 119.316 118.700 -0.009 0.000 2.061 298 N HA -0.206 4.536 4.740 0.004 0.000 0.193 298 N C 1.652 177.128 175.510 -0.056 0.000 1.030 298 N CA 1.485 54.481 53.050 -0.090 0.000 0.856 298 N CB -0.221 38.232 38.487 -0.057 0.000 1.023 298 N HN 0.359 nan 8.380 nan 0.000 0.424 299 K N 0.452 120.843 120.400 -0.015 0.000 2.486 299 K HA 0.206 4.528 4.320 0.004 0.000 0.194 299 K C 0.405 177.012 176.600 0.011 0.000 1.033 299 K CA -0.079 56.206 56.287 -0.003 0.000 1.004 299 K CB 0.211 32.715 32.500 0.008 0.000 0.798 299 K HN 0.108 nan 8.250 nan 0.000 0.495 300 A N 1.770 124.604 122.820 0.023 0.000 2.520 300 A HA -0.006 4.316 4.320 0.004 0.000 0.245 300 A C 0.750 178.345 177.584 0.017 0.000 1.072 300 A CA 0.377 52.437 52.037 0.037 0.000 0.761 300 A CB 0.306 19.342 19.000 0.061 0.000 1.004 300 A HN 0.045 nan 8.150 nan 0.000 0.499 301 K N 0.459 120.874 120.400 0.024 0.000 2.464 301 K HA 0.145 4.467 4.320 0.004 0.000 0.206 301 K C 0.140 176.755 176.600 0.023 0.000 1.186 301 K CA 1.045 57.342 56.287 0.016 0.000 0.990 301 K CB 0.526 33.035 32.500 0.014 0.000 1.003 301 K HN 0.885 nan 8.250 nan 0.000 0.562 302 S N -0.288 115.433 115.700 0.036 0.000 2.556 302 S HA 0.636 5.108 4.470 0.004 0.000 0.271 302 S C -0.801 173.838 174.600 0.065 0.000 1.135 302 S CA -0.894 57.332 58.200 0.044 0.000 0.858 302 S CB 2.048 65.274 63.200 0.043 0.000 1.114 302 S HN 0.098 nan 8.310 nan 0.000 0.468 303 I N 1.473 122.087 120.570 0.074 0.000 2.646 303 I HA 0.828 5.001 4.170 0.004 0.000 0.299 303 I C -1.504 174.698 176.117 0.142 0.000 1.036 303 I CA -1.007 60.363 61.300 0.117 0.000 1.074 303 I CB 1.889 39.933 38.000 0.075 0.000 1.258 303 I HN 0.658 nan 8.210 nan 0.000 0.430 304 V N 5.056 125.102 119.914 0.221 0.000 2.876 304 V HA 0.657 4.779 4.120 0.004 0.000 0.312 304 V C 0.440 176.666 176.094 0.220 0.000 1.085 304 V CA 0.320 62.722 62.300 0.171 0.000 0.945 304 V CB 1.709 33.597 31.823 0.108 0.000 1.017 304 V HN 1.004 nan 8.190 nan 0.000 0.428 305 G N 2.477 111.358 108.800 0.136 0.000 2.160 305 G HA2 -0.141 3.821 3.960 0.004 0.000 0.244 305 G HA3 -0.141 3.821 3.960 0.004 0.000 0.244 305 G C 0.111 175.115 174.900 0.174 0.000 1.022 305 G CA 0.723 45.890 45.100 0.113 0.000 0.741 305 G HN 1.244 nan 8.290 nan 0.000 0.508 306 T N -2.436 112.221 114.554 0.172 0.000 2.775 306 T HA 0.559 4.911 4.350 0.004 0.000 0.320 306 T C 1.338 176.081 174.700 0.073 0.000 1.597 306 T CA 1.001 63.189 62.100 0.146 0.000 1.022 306 T CB 0.595 69.607 68.868 0.241 0.000 1.485 306 T HN 0.969 nan 8.240 nan 0.000 0.494 307 T N 0.312 114.882 114.554 0.028 0.000 3.067 307 T HA 0.485 4.837 4.350 0.004 0.000 0.257 307 T C 1.189 175.868 174.700 -0.034 0.000 1.105 307 T CA 0.578 62.675 62.100 -0.006 0.000 1.104 307 T CB -0.299 68.555 68.868 -0.024 0.000 0.925 307 T HN 0.956 nan 8.240 nan 0.000 0.498 308 A N 2.452 125.236 122.820 -0.059 0.000 2.547 308 A HA 0.485 4.807 4.320 0.004 0.000 0.233 308 A C 0.901 178.463 177.584 -0.036 0.000 1.067 308 A CA -0.079 51.887 52.037 -0.118 0.000 0.763 308 A CB -0.104 18.802 19.000 -0.157 0.000 1.007 308 A HN 0.741 nan 8.150 nan 0.000 0.506 309 S N 1.024 116.721 115.700 -0.006 0.000 2.652 309 S HA 0.361 4.834 4.470 0.004 0.000 0.270 309 S C 0.908 175.531 174.600 0.038 0.000 1.243 309 S CA -0.167 58.048 58.200 0.026 0.000 0.999 309 S CB 0.858 64.080 63.200 0.036 0.000 0.973 309 S HN 1.148 nan 8.310 nan 0.000 0.544 310 L N 0.546 121.783 121.223 0.023 0.000 2.131 310 L HA -0.005 4.338 4.340 0.004 0.000 0.210 310 L C 2.476 179.357 176.870 0.020 0.000 1.092 310 L CA 1.935 56.782 54.840 0.013 0.000 0.759 310 L CB -1.097 40.972 42.059 0.016 0.000 0.903 310 L HN 0.914 nan 8.230 nan 0.000 0.435 311 Q N -1.799 118.023 119.800 0.036 0.000 2.230 311 Q HA -0.223 4.119 4.340 0.004 0.000 0.202 311 Q C 2.018 178.042 176.000 0.039 0.000 0.963 311 Q CA 1.588 57.416 55.803 0.041 0.000 0.866 311 Q CB -0.553 28.209 28.738 0.041 0.000 0.931 311 Q HN 0.665 nan 8.270 nan 0.000 0.452 312 Y N -0.424 119.841 120.300 -0.059 0.000 2.133 312 Y HA -0.188 4.364 4.550 0.004 0.000 0.287 312 Y C 1.977 177.782 175.900 -0.160 0.000 1.134 312 Y CA 2.043 60.086 58.100 -0.095 0.000 1.133 312 Y CB -0.293 38.099 38.460 -0.114 0.000 0.987 312 Y HN 0.217 nan 8.280 nan 0.000 0.502 313 M N 0.893 120.361 119.600 -0.219 0.000 2.086 313 M HA -0.162 4.320 4.480 0.004 0.000 0.261 313 M C 2.117 178.247 176.300 -0.283 0.000 1.067 313 M CA 1.807 56.846 55.300 -0.434 0.000 1.116 313 M CB -0.469 31.876 32.600 -0.425 0.000 1.348 313 M HN 0.153 nan 8.290 nan 0.000 0.407 314 K N -0.422 119.957 120.400 -0.034 0.000 2.074 314 K HA -0.207 4.115 4.320 0.004 0.000 0.209 314 K C 2.049 178.758 176.600 0.181 0.000 1.048 314 K CA 1.642 58.052 56.287 0.204 0.000 0.926 314 K CB -0.373 32.253 32.500 0.209 0.000 0.713 314 K HN 0.455 nan 8.250 nan 0.000 0.444 315 N N 0.380 119.066 118.700 -0.023 0.000 2.270 315 N HA -0.115 4.627 4.740 0.004 0.000 0.181 315 N C 1.652 176.996 175.510 -0.278 0.000 1.016 315 N CA 0.828 53.818 53.050 -0.100 0.000 0.870 315 N CB 0.189 38.602 38.487 -0.122 0.000 0.979 315 N HN -0.042 nan 8.380 nan 0.000 0.431 316 V N 0.863 120.465 119.914 -0.520 0.000 2.287 316 V HA -0.223 3.899 4.120 0.004 0.000 0.248 316 V C 1.797 177.585 176.094 -0.509 0.000 1.053 316 V CA 1.562 63.473 62.300 -0.648 0.000 1.027 316 V CB -0.694 30.537 31.823 -0.986 0.000 0.646 316 V HN 0.189 nan 8.190 nan 0.000 0.447 317 F N 0.228 120.126 119.950 -0.086 0.000 2.456 317 F HA 0.013 4.543 4.527 0.003 0.000 0.298 317 F C 2.267 178.080 175.800 0.022 0.000 1.104 317 F CA 1.141 59.170 58.000 0.048 0.000 1.435 317 F CB -0.568 38.602 39.000 0.283 0.000 1.078 317 F HN 0.081 nan 8.300 nan 0.000 0.546 318 K N 1.076 121.459 120.400 -0.028 0.000 2.057 318 K HA -0.190 4.132 4.320 0.004 0.000 0.207 318 K C 1.659 178.183 176.600 -0.126 0.000 1.049 318 K CA 1.823 57.933 56.287 -0.295 0.000 0.931 318 K CB -0.128 31.989 32.500 -0.638 0.000 0.714 318 K HN 0.300 nan 8.250 nan 0.000 0.440 319 E N 0.514 120.647 120.200 -0.110 0.000 2.107 319 E HA -0.159 4.193 4.350 0.004 0.000 0.191 319 E C 2.051 178.639 176.600 -0.020 0.000 0.982 319 E CA 0.801 57.164 56.400 -0.063 0.000 0.809 319 E CB 0.032 29.681 29.700 -0.086 0.000 0.756 319 E HN 0.280 nan 8.360 nan 0.000 0.459 320 K N 0.579 120.938 120.400 -0.069 0.000 2.057 320 K HA -0.159 4.163 4.320 0.004 0.000 0.207 320 K C 1.061 177.596 176.600 -0.107 0.000 1.049 320 K CA 1.314 57.508 56.287 -0.155 0.000 0.931 320 K CB -0.009 32.270 32.500 -0.369 0.000 0.714 320 K HN 0.152 nan 8.250 nan 0.000 0.440 321 Y N 0.659 121.032 120.300 0.123 0.000 2.468 321 Y HA 0.285 4.837 4.550 0.004 0.000 0.268 321 Y C 0.049 176.094 175.900 0.242 0.000 1.177 321 Y CA -0.105 58.096 58.100 0.169 0.000 1.265 321 Y CB 0.170 38.564 38.460 -0.110 0.000 1.103 321 Y HN -0.003 nan 8.280 nan 0.000 0.522 322 L N 0.357 121.727 121.223 0.244 0.000 3.660 322 L HA -0.288 4.054 4.340 0.004 0.000 0.440 322 L C -0.668 176.303 176.870 0.168 0.000 1.262 322 L CA 0.140 55.086 54.840 0.176 0.000 0.837 322 L CB -1.916 40.262 42.059 0.198 0.000 1.689 322 L HN 0.215 nan 8.230 nan 0.000 0.890 323 L N -0.559 120.711 121.223 0.080 0.000 2.418 323 L HA 0.334 4.677 4.340 0.004 0.000 0.265 323 L C 1.033 177.887 176.870 -0.026 0.000 1.143 323 L CA 0.056 54.908 54.840 0.020 0.000 0.809 323 L CB 1.356 43.327 42.059 -0.146 0.000 1.124 323 L HN 0.105 nan 8.230 nan 0.000 0.456 324 S N 1.092 116.824 115.700 0.053 0.000 2.525 324 S HA 0.230 4.702 4.470 0.004 0.000 0.278 324 S C -0.355 174.338 174.600 0.155 0.000 1.234 324 S CA -0.554 57.695 58.200 0.082 0.000 1.058 324 S CB 1.137 64.398 63.200 0.103 0.000 0.983 324 S HN 0.508 nan 8.310 nan 0.000 0.495 325 E N 2.500 122.807 120.200 0.177 0.000 2.145 325 E HA 0.252 4.604 4.350 0.004 0.000 0.270 325 E C -0.915 175.795 176.600 0.183 0.000 0.906 325 E CA -0.804 55.788 56.400 0.320 0.000 0.761 325 E CB 0.706 30.638 29.700 0.386 0.000 1.116 325 E HN 0.687 nan 8.360 nan 0.000 0.408 326 D N 1.972 122.462 120.400 0.150 0.000 2.447 326 D HA -0.028 4.614 4.640 0.004 0.000 0.265 326 D C 1.260 177.601 176.300 0.068 0.000 1.250 326 D CA -0.024 54.030 54.000 0.090 0.000 1.046 326 D CB 0.291 41.132 40.800 0.068 0.000 1.095 326 D HN 0.424 nan 8.370 nan 0.000 0.555 327 T N -3.386 111.197 114.554 0.048 0.000 2.897 327 T HA -0.188 4.165 4.350 0.004 0.000 0.271 327 T C 1.517 176.231 174.700 0.024 0.000 1.084 327 T CA 1.396 63.517 62.100 0.035 0.000 1.123 327 T CB -0.673 68.212 68.868 0.028 0.000 0.865 327 T HN 0.463 nan 8.240 nan 0.000 0.496 328 S N -0.216 115.494 115.700 0.017 0.000 2.540 328 S HA 0.522 4.994 4.470 0.004 0.000 0.218 328 S C 1.740 176.327 174.600 -0.021 0.000 0.977 328 S CA 0.296 58.495 58.200 -0.001 0.000 0.918 328 S CB -0.222 62.974 63.200 -0.006 0.000 0.806 328 S HN 1.190 nan 8.310 nan 0.000 0.496 329 G N 1.304 110.098 108.800 -0.010 0.000 2.175 329 G HA2 -0.267 3.695 3.960 0.004 0.000 0.244 329 G HA3 -0.267 3.695 3.960 0.004 0.000 0.244 329 G C -0.083 174.705 174.900 -0.187 0.000 0.982 329 G CA 0.185 45.248 45.100 -0.060 0.000 0.641 329 G HN 0.694 nan 8.290 nan 0.000 0.527 330 K N 0.484 120.826 120.400 -0.096 0.000 2.276 330 K HA 0.550 4.872 4.320 0.004 0.000 0.283 330 K C -0.172 176.470 176.600 0.069 0.000 1.044 330 K CA -0.693 55.525 56.287 -0.116 0.000 0.944 330 K CB 0.109 32.585 32.500 -0.039 0.000 1.012 330 K HN -0.064 nan 8.250 nan 0.000 0.472 331 F N 1.537 121.501 119.950 0.024 0.000 2.375 331 F HA 0.282 4.811 4.527 0.004 0.000 0.333 331 F C 0.872 176.685 175.800 0.022 0.000 1.104 331 F CA -0.708 57.311 58.000 0.032 0.000 1.149 331 F CB 1.411 40.433 39.000 0.036 0.000 1.190 331 F HN 0.574 nan 8.300 nan 0.000 0.533 332 S N 0.005 115.850 115.700 0.242 0.000 2.607 332 S HA 0.759 5.231 4.470 0.004 0.000 0.273 332 S C -1.593 173.083 174.600 0.125 0.000 1.148 332 S CA -0.945 57.337 58.200 0.136 0.000 0.833 332 S CB 1.594 64.860 63.200 0.109 0.000 1.130 332 S HN 0.269 nan 8.310 nan 0.000 0.470 333 V N 2.023 122.000 119.914 0.104 0.000 2.333 333 V HA 0.378 4.500 4.120 0.004 0.000 0.274 333 V C -0.245 175.981 176.094 0.220 0.000 1.028 333 V CA -0.383 62.018 62.300 0.168 0.000 0.851 333 V CB 0.685 32.567 31.823 0.098 0.000 1.000 333 V HN 1.001 nan 8.190 nan 0.000 0.456 334 D N 4.042 124.573 120.400 0.219 0.000 2.348 334 D HA 0.182 4.824 4.640 0.004 0.000 0.253 334 D C 1.192 177.623 176.300 0.219 0.000 1.161 334 D CA -0.148 53.962 54.000 0.184 0.000 0.876 334 D CB 1.048 41.933 40.800 0.142 0.000 1.160 334 D HN 0.446 nan 8.370 nan 0.000 0.459 335 K N 2.512 122.999 120.400 0.145 0.000 2.032 335 K HA -0.167 4.156 4.320 0.004 0.000 0.209 335 K C 1.674 178.317 176.600 0.072 0.000 1.048 335 K CA 0.885 57.194 56.287 0.037 0.000 0.927 335 K CB -0.163 32.287 32.500 -0.085 0.000 0.712 335 K HN 0.426 nan 8.250 nan 0.000 0.441 336 L N 1.832 123.092 121.223 0.061 0.000 2.056 336 L HA -0.123 4.219 4.340 0.004 0.000 0.207 336 L C 1.938 178.847 176.870 0.064 0.000 1.078 336 L CA 1.793 56.658 54.840 0.043 0.000 0.749 336 L CB -0.331 41.745 42.059 0.029 0.000 0.901 336 L HN -0.022 nan 8.230 nan 0.000 0.433 337 K N -1.330 119.134 120.400 0.107 0.000 2.032 337 K HA -0.234 4.088 4.320 0.004 0.000 0.209 337 K C 2.077 178.764 176.600 0.146 0.000 1.048 337 K CA 2.080 58.439 56.287 0.120 0.000 0.927 337 K CB -0.454 32.139 32.500 0.156 0.000 0.712 337 K HN 0.343 nan 8.250 nan 0.000 0.441 338 F N 2.199 122.200 119.950 0.085 0.000 2.134 338 F HA -0.215 4.315 4.527 0.005 0.000 0.299 338 F C 1.647 177.457 175.800 0.016 0.000 1.097 338 F CA 1.558 59.606 58.000 0.080 0.000 1.264 338 F CB -0.170 38.896 39.000 0.109 0.000 1.001 338 F HN 0.039 nan 8.300 nan 0.000 0.479 339 D N 0.641 121.008 120.400 -0.054 0.000 2.123 339 D HA -0.183 4.460 4.640 0.004 0.000 0.196 339 D C 2.184 178.391 176.300 -0.156 0.000 0.992 339 D CA 1.423 55.340 54.000 -0.138 0.000 0.833 339 D CB -0.257 40.524 40.800 -0.030 0.000 0.954 339 D HN 0.380 nan 8.370 nan 0.000 0.455 340 K N -0.063 120.272 120.400 -0.109 0.000 2.025 340 K HA -0.106 4.216 4.320 0.004 0.000 0.207 340 K C 2.076 178.571 176.600 -0.175 0.000 1.049 340 K CA 0.391 56.610 56.287 -0.114 0.000 0.933 340 K CB -0.205 32.255 32.500 -0.066 0.000 0.714 340 K HN 0.037 nan 8.250 nan 0.000 0.438 341 L N 0.345 121.461 121.223 -0.178 0.000 2.046 341 L HA -0.190 4.152 4.340 0.004 0.000 0.208 341 L C 2.163 178.843 176.870 -0.316 0.000 1.077 341 L CA 1.654 56.372 54.840 -0.203 0.000 0.747 341 L CB -0.612 41.410 42.059 -0.063 0.000 0.896 341 L HN 0.152 nan 8.230 nan 0.000 0.432 342 Y N 0.369 120.315 120.300 -0.590 0.000 2.200 342 Y HA -0.234 4.319 4.550 0.004 0.000 0.290 342 Y C 2.688 178.357 175.900 -0.385 0.000 1.137 342 Y CA 2.283 60.029 58.100 -0.590 0.000 1.163 342 Y CB -0.132 37.815 38.460 -0.856 0.000 0.988 342 Y HN 0.264 nan 8.280 nan 0.000 0.518 343 K N -0.019 120.239 120.400 -0.237 0.000 2.097 343 K HA -0.221 4.101 4.320 0.004 0.000 0.205 343 K C 2.292 178.686 176.600 -0.343 0.000 1.050 343 K CA 1.578 57.723 56.287 -0.238 0.000 0.938 343 K CB -0.274 32.142 32.500 -0.140 0.000 0.718 343 K HN 0.446 nan 8.250 nan 0.000 0.442 344 M N 0.723 120.085 119.600 -0.396 0.000 2.132 344 M HA -0.131 4.352 4.480 0.004 0.000 0.263 344 M C 1.706 177.529 176.300 -0.794 0.000 1.065 344 M CA 1.452 56.408 55.300 -0.575 0.000 1.122 344 M CB 0.047 32.306 32.600 -0.567 0.000 1.365 344 M HN 0.166 nan 8.290 nan 0.000 0.411 345 L N -0.454 120.394 121.223 -0.624 0.000 2.291 345 L HA -0.101 4.241 4.340 0.004 0.000 0.214 345 L C 2.295 179.043 176.870 -0.202 0.000 1.120 345 L CA 1.518 56.103 54.840 -0.424 0.000 0.799 345 L CB -0.605 41.242 42.059 -0.353 0.000 0.925 345 L HN 0.524 nan 8.230 nan 0.000 0.446 346 T N -5.752 108.567 114.554 -0.392 0.000 2.969 346 T HA 0.120 4.472 4.350 0.004 0.000 0.250 346 T C 1.407 175.970 174.700 -0.228 0.000 1.021 346 T CA -0.067 61.833 62.100 -0.333 0.000 1.003 346 T CB 0.393 68.860 68.868 -0.667 0.000 1.040 346 T HN 0.216 nan 8.240 nan 0.000 0.492 347 E N -0.047 120.004 120.200 -0.249 0.000 2.453 347 E HA 0.431 4.783 4.350 0.004 0.000 0.211 347 E C 1.525 178.016 176.600 -0.182 0.000 0.897 347 E CA -0.040 56.250 56.400 -0.183 0.000 1.063 347 E CB 0.576 30.182 29.700 -0.156 0.000 1.080 347 E HN 0.401 nan 8.360 nan 0.000 0.512 348 I N 0.270 120.689 120.570 -0.251 0.000 2.556 348 I HA -0.056 4.116 4.170 0.004 0.000 0.251 348 I C 0.118 176.137 176.117 -0.165 0.000 1.105 348 I CA 0.343 61.495 61.300 -0.246 0.000 1.436 348 I CB 0.352 38.140 38.000 -0.354 0.000 1.139 348 I HN 0.020 nan 8.210 nan 0.000 0.438 349 Y N 3.126 123.279 120.300 -0.246 0.000 2.620 349 Y HA 0.216 4.768 4.550 0.003 0.000 0.352 349 Y C 0.745 176.537 175.900 -0.179 0.000 1.140 349 Y CA -0.998 56.959 58.100 -0.239 0.000 1.529 349 Y CB -1.021 37.333 38.460 -0.178 0.000 1.321 349 Y HN 0.085 nan 8.280 nan 0.000 0.501 350 T N -2.471 112.058 114.554 -0.042 0.000 2.883 350 T HA 0.312 4.664 4.350 0.004 0.000 0.296 350 T C 0.870 175.540 174.700 -0.049 0.000 1.117 350 T CA -0.909 61.134 62.100 -0.096 0.000 1.006 350 T CB 2.222 70.993 68.868 -0.162 0.000 1.191 350 T HN 0.462 nan 8.240 nan 0.000 0.508 351 E N 0.218 120.306 120.200 -0.187 0.000 2.072 351 E HA -0.197 4.155 4.350 0.004 0.000 0.191 351 E C 1.301 177.738 176.600 -0.271 0.000 0.985 351 E CA 1.608 57.901 56.400 -0.178 0.000 0.801 351 E CB -0.157 29.365 29.700 -0.297 0.000 0.750 351 E HN 0.791 nan 8.360 nan 0.000 0.452 352 D N 0.092 120.171 120.400 -0.536 0.000 2.123 352 D HA -0.165 4.478 4.640 0.004 0.000 0.196 352 D C 1.735 177.945 176.300 -0.150 0.000 0.992 352 D CA 1.225 54.995 54.000 -0.384 0.000 0.833 352 D CB -0.076 40.506 40.800 -0.364 0.000 0.954 352 D HN 0.124 nan 8.370 nan 0.000 0.455 353 N N -0.607 118.009 118.700 -0.140 0.000 2.142 353 N HA -0.133 4.609 4.740 0.004 0.000 0.186 353 N C 1.656 177.127 175.510 -0.066 0.000 1.023 353 N CA 0.575 53.567 53.050 -0.098 0.000 0.852 353 N CB -0.489 37.893 38.487 -0.175 0.000 0.998 353 N HN 0.245 nan 8.380 nan 0.000 0.424 354 F N 1.246 121.121 119.950 -0.126 0.000 2.126 354 F HA -0.125 4.403 4.527 0.002 0.000 0.299 354 F C 2.364 178.106 175.800 -0.096 0.000 1.096 354 F CA 0.664 58.530 58.000 -0.223 0.000 1.255 354 F CB -0.633 38.246 39.000 -0.200 0.000 0.997 354 F HN -0.182 nan 8.300 nan 0.000 0.479 355 V N 0.032 120.071 119.914 0.208 0.000 2.392 355 V HA -0.329 3.793 4.120 0.004 0.000 0.249 355 V C 2.218 178.403 176.094 0.152 0.000 1.059 355 V CA 1.874 64.302 62.300 0.213 0.000 1.051 355 V CB -0.655 31.216 31.823 0.081 0.000 0.658 355 V HN 0.315 nan 8.190 nan 0.000 0.455 356 K N -0.760 119.683 120.400 0.072 0.000 2.057 356 K HA -0.116 4.207 4.320 0.004 0.000 0.206 356 K C 2.028 178.587 176.600 -0.068 0.000 1.050 356 K CA 1.554 57.835 56.287 -0.009 0.000 0.935 356 K CB -0.289 32.168 32.500 -0.072 0.000 0.715 356 K HN 0.392 nan 8.250 nan 0.000 0.439 357 F N -0.429 119.423 119.950 -0.163 0.000 2.367 357 F HA -0.040 4.492 4.527 0.008 0.000 0.298 357 F C 1.682 177.414 175.800 -0.113 0.000 1.094 357 F CA 0.828 58.699 58.000 -0.216 0.000 1.409 357 F CB -0.013 38.737 39.000 -0.416 0.000 1.064 357 F HN -0.080 nan 8.300 nan 0.000 0.528 358 F N 0.089 120.179 119.950 0.233 0.000 2.569 358 F HA 0.073 4.600 4.527 -0.000 0.000 0.295 358 F C 1.077 176.966 175.800 0.148 0.000 1.115 358 F CA 0.154 58.261 58.000 0.178 0.000 1.450 358 F CB -0.394 38.709 39.000 0.171 0.000 1.107 358 F HN -0.232 nan 8.300 nan 0.000 0.563 359 K N 0.002 120.586 120.400 0.307 0.000 3.160 359 K HA -0.146 4.176 4.320 0.004 0.000 0.280 359 K C -0.205 176.642 176.600 0.411 0.000 1.154 359 K CA 0.808 57.257 56.287 0.271 0.000 0.822 359 K CB -2.756 29.858 32.500 0.190 0.000 1.239 359 K HN 0.294 nan 8.250 nan 0.000 0.489 360 V N -2.608 117.529 119.914 0.372 0.000 3.096 360 V HA 0.665 4.787 4.120 0.004 0.000 0.319 360 V C 0.628 176.733 176.094 0.019 0.000 1.082 360 V CA -1.396 61.109 62.300 0.343 0.000 1.022 360 V CB 1.853 33.838 31.823 0.270 0.000 1.103 360 V HN 0.125 nan 8.190 nan 0.000 0.455 361 L N 2.768 123.800 121.223 -0.318 0.000 2.305 361 L HA 0.636 4.978 4.340 0.004 0.000 0.281 361 L C -0.315 176.525 176.870 -0.049 0.000 1.085 361 L CA 0.665 55.143 54.840 -0.603 0.000 0.813 361 L CB 0.578 42.028 42.059 -1.015 0.000 1.157 361 L HN 1.084 nan 8.230 nan 0.000 0.436 362 N N 1.232 119.877 118.700 -0.091 0.000 2.708 362 N HA 0.468 5.210 4.740 0.004 0.000 0.257 362 N C -1.432 173.846 175.510 -0.387 0.000 1.373 362 N CA -0.941 51.977 53.050 -0.220 0.000 0.843 362 N CB 1.444 39.880 38.487 -0.085 0.000 1.503 362 N HN 0.588 nan 8.380 nan 0.000 0.504 363 R N 0.933 121.035 120.500 -0.663 0.000 2.570 363 R HA 0.160 4.502 4.340 0.004 0.000 0.277 363 R C -0.218 176.050 176.300 -0.054 0.000 1.039 363 R CA 0.046 55.887 56.100 -0.432 0.000 1.065 363 R CB 0.461 30.488 30.300 -0.455 0.000 0.964 363 R HN 0.451 nan 8.270 nan 0.000 0.428 364 K N 0.389 120.773 120.400 -0.027 0.000 2.444 364 K HA 0.059 4.382 4.320 0.004 0.000 0.193 364 K C -0.025 176.571 176.600 -0.008 0.000 1.024 364 K CA 0.633 56.978 56.287 0.097 0.000 1.077 364 K CB 0.680 33.231 32.500 0.085 0.000 0.833 364 K HN 0.749 nan 8.250 nan 0.000 0.517 365 T N -2.692 111.650 114.554 -0.353 0.000 2.853 365 T HA 0.129 4.481 4.350 0.004 0.000 0.311 365 T C -0.510 173.591 174.700 -0.998 0.000 1.307 365 T CA -0.754 60.823 62.100 -0.870 0.000 1.019 365 T CB 0.408 69.025 68.868 -0.417 0.000 1.264 365 T HN 0.067 nan 8.240 nan 0.000 0.497 366 Y N 2.426 121.960 120.300 -1.278 0.000 2.352 366 Y HA 0.217 4.769 4.550 0.003 0.000 0.292 366 Y C 1.901 177.419 175.900 -0.637 0.000 1.136 366 Y CA 1.409 59.038 58.100 -0.786 0.000 1.227 366 Y CB -0.141 37.988 38.460 -0.551 0.000 0.991 366 Y HN 0.599 nan 8.280 nan 0.000 0.545 367 L N -0.095 120.803 121.223 -0.542 0.000 2.291 367 L HA -0.158 4.184 4.340 0.004 0.000 0.214 367 L C 0.813 176.925 176.870 -1.263 0.000 1.120 367 L CA 0.478 54.814 54.840 -0.840 0.000 0.799 367 L CB -0.587 41.261 42.059 -0.352 0.000 0.925 367 L HN 0.090 nan 8.230 nan 0.000 0.446 368 N N 1.130 119.391 118.700 -0.731 0.000 2.410 368 N HA -0.016 4.726 4.740 0.004 0.000 0.281 368 N C -0.643 174.564 175.510 -0.506 0.000 1.241 368 N CA 0.082 52.843 53.050 -0.481 0.000 0.998 368 N CB -0.055 38.261 38.487 -0.286 0.000 1.376 368 N HN -0.118 nan 8.380 nan 0.000 0.490 369 F N 1.314 121.212 119.950 -0.086 0.000 2.484 369 F HA 0.086 4.616 4.527 0.005 0.000 0.360 369 F C 1.327 177.109 175.800 -0.029 0.000 1.101 369 F CA -0.387 57.553 58.000 -0.100 0.000 1.251 369 F CB 0.326 39.295 39.000 -0.051 0.000 1.132 369 F HN 0.220 nan 8.300 nan 0.000 0.570 370 D N 3.453 123.923 120.400 0.117 0.000 2.458 370 D HA 0.009 4.651 4.640 0.004 0.000 0.243 370 D C 0.731 177.142 176.300 0.185 0.000 1.146 370 D CA 0.278 54.370 54.000 0.152 0.000 0.877 370 D CB 0.946 41.791 40.800 0.076 0.000 1.176 370 D HN 0.625 nan 8.370 nan 0.000 0.461 371 K N 0.643 121.160 120.400 0.194 0.000 2.354 371 K HA 0.354 4.676 4.320 0.004 0.000 0.194 371 K C 0.502 177.144 176.600 0.071 0.000 1.045 371 K CA -0.031 56.335 56.287 0.133 0.000 1.026 371 K CB 0.982 33.558 32.500 0.128 0.000 0.866 371 K HN 0.362 nan 8.250 nan 0.000 0.530 372 A N 0.732 123.592 122.820 0.065 0.000 2.588 372 A HA 0.631 4.953 4.320 0.004 0.000 0.290 372 A C -1.410 176.051 177.584 -0.206 0.000 1.136 372 A CA -0.653 51.308 52.037 -0.127 0.000 0.681 372 A CB 1.616 20.445 19.000 -0.285 0.000 1.282 372 A HN -0.099 nan 8.150 nan 0.000 0.421 373 V N 0.246 119.880 119.914 -0.467 0.000 2.604 373 V HA 0.734 4.856 4.120 0.004 0.000 0.305 373 V C -1.296 174.361 176.094 -0.729 0.000 1.043 373 V CA -0.284 61.755 62.300 -0.435 0.000 0.888 373 V CB 1.191 32.840 31.823 -0.290 0.000 0.995 373 V HN 0.683 nan 8.190 nan 0.000 0.429 374 F N 2.288 122.185 119.950 -0.090 0.000 2.576 374 F HA 0.605 5.136 4.527 0.006 0.000 0.313 374 F C 0.130 175.908 175.800 -0.038 0.000 1.078 374 F CA -0.961 57.016 58.000 -0.039 0.000 0.921 374 F CB 1.916 40.921 39.000 0.009 0.000 1.232 374 F HN 0.191 nan 8.300 nan 0.000 0.459 375 K N 3.798 124.262 120.400 0.107 0.000 2.143 375 K HA 0.651 4.973 4.320 0.004 0.000 0.272 375 K C -0.644 175.895 176.600 -0.102 0.000 1.001 375 K CA -0.256 55.925 56.287 -0.176 0.000 0.915 375 K CB 1.077 33.457 32.500 -0.200 0.000 1.047 375 K HN 0.778 nan 8.250 nan 0.000 0.458 376 I N -0.685 119.746 120.570 -0.232 0.000 3.354 376 I HA 0.575 4.747 4.170 0.004 0.000 0.316 376 I C -1.118 174.886 176.117 -0.189 0.000 1.182 376 I CA -1.071 60.143 61.300 -0.144 0.000 0.942 376 I CB 2.475 40.498 38.000 0.038 0.000 1.299 376 I HN 0.383 nan 8.210 nan 0.000 0.473 377 N N 1.675 120.300 118.700 -0.126 0.000 2.699 377 N HA 0.346 5.088 4.740 0.004 0.000 0.271 377 N C -0.588 174.861 175.510 -0.101 0.000 1.216 377 N CA -0.606 52.370 53.050 -0.123 0.000 0.844 377 N CB 1.193 39.617 38.487 -0.103 0.000 1.462 377 N HN 0.775 nan 8.380 nan 0.000 0.555 378 I N 1.065 121.521 120.570 -0.189 0.000 3.793 378 I HA 0.281 4.453 4.170 0.004 0.000 0.315 378 I C 0.843 176.882 176.117 -0.130 0.000 1.275 378 I CA 0.111 61.233 61.300 -0.296 0.000 1.214 378 I CB -0.090 37.377 38.000 -0.887 0.000 1.018 378 I HN 0.186 nan 8.210 nan 0.000 0.439 379 V N 1.105 120.968 119.914 -0.084 0.000 2.379 379 V HA 0.037 4.159 4.120 0.004 0.000 0.245 379 V C -1.195 174.898 176.094 -0.002 0.000 1.044 379 V CA 0.959 63.238 62.300 -0.035 0.000 1.036 379 V CB -1.590 30.213 31.823 -0.032 0.000 0.664 379 V HN 0.377 nan 8.190 nan 0.000 0.453 380 P HA 0.085 nan 4.420 nan 0.000 0.271 380 P C 0.432 177.748 177.300 0.027 0.000 1.220 380 P CA 0.329 63.434 63.100 0.009 0.000 0.768 380 P CB 0.344 32.045 31.700 0.001 0.000 0.848 381 K N 1.990 122.405 120.400 0.024 0.000 2.280 381 K HA -0.093 4.230 4.320 0.004 0.000 0.202 381 K C 1.528 178.145 176.600 0.027 0.000 1.047 381 K CA 1.304 57.607 56.287 0.027 0.000 0.942 381 K CB -0.405 32.108 32.500 0.022 0.000 0.739 381 K HN 0.386 nan 8.250 nan 0.000 0.457 382 V N -1.706 118.222 119.914 0.024 0.000 2.809 382 V HA -0.162 3.960 4.120 0.004 0.000 0.256 382 V C 1.171 177.287 176.094 0.037 0.000 1.080 382 V CA 1.577 63.891 62.300 0.023 0.000 1.102 382 V CB -0.573 31.257 31.823 0.013 0.000 0.705 382 V HN 0.239 nan 8.190 nan 0.000 0.475 383 N N -1.478 117.253 118.700 0.051 0.000 2.387 383 N HA 0.189 4.931 4.740 0.004 0.000 0.176 383 N C -0.117 175.503 175.510 0.182 0.000 1.022 383 N CA 0.668 53.775 53.050 0.095 0.000 0.883 383 N CB 0.276 38.803 38.487 0.067 0.000 1.019 383 N HN 0.639 nan 8.380 nan 0.000 0.435 384 Y N 0.626 120.880 120.300 -0.077 0.000 2.519 384 Y HA 0.286 4.839 4.550 0.005 0.000 0.336 384 Y C -1.284 174.530 175.900 -0.144 0.000 1.089 384 Y CA -1.025 56.956 58.100 -0.199 0.000 1.025 384 Y CB 1.464 39.670 38.460 -0.423 0.000 1.318 384 Y HN -0.104 nan 8.280 nan 0.000 0.452 385 T N 2.349 116.645 114.554 -0.430 0.000 2.930 385 T HA 0.445 4.797 4.350 0.004 0.000 0.290 385 T C 0.777 175.212 174.700 -0.441 0.000 1.052 385 T CA -0.769 61.168 62.100 -0.271 0.000 1.017 385 T CB 1.440 70.239 68.868 -0.114 0.000 1.137 385 T HN 0.682 nan 8.240 nan 0.000 0.511 386 I N -0.056 120.334 120.570 -0.301 0.000 2.454 386 I HA -0.101 4.072 4.170 0.004 0.000 0.254 386 I C 1.452 177.312 176.117 -0.428 0.000 1.156 386 I CA 1.411 62.482 61.300 -0.381 0.000 1.433 386 I CB -0.220 37.498 38.000 -0.471 0.000 1.082 386 I HN 0.667 nan 8.210 nan 0.000 0.432 387 Y N -0.085 120.164 120.300 -0.086 0.000 2.389 387 Y HA -0.036 4.515 4.550 0.002 0.000 0.292 387 Y C 1.948 177.808 175.900 -0.066 0.000 1.117 387 Y CA 0.515 58.592 58.100 -0.038 0.000 1.195 387 Y CB -0.088 38.362 38.460 -0.016 0.000 1.076 387 Y HN 0.114 nan 8.280 nan 0.000 0.548 388 D N -1.391 119.000 120.400 -0.015 0.000 2.417 388 D HA 0.231 4.873 4.640 0.004 0.000 0.207 388 D C 1.633 177.806 176.300 -0.211 0.000 1.075 388 D CA 0.999 54.968 54.000 -0.052 0.000 0.851 388 D CB 0.579 41.371 40.800 -0.013 0.000 0.976 388 D HN 0.332 nan 8.370 nan 0.000 0.505 389 G N 1.544 109.983 108.800 -0.602 0.000 2.536 389 G HA2 -0.371 3.591 3.960 0.004 0.000 0.280 389 G HA3 -0.371 3.591 3.960 0.004 0.000 0.280 389 G C 0.614 175.062 174.900 -0.752 0.000 1.152 389 G CA 0.206 44.604 45.100 -1.169 0.000 0.970 389 G HN 0.206 nan 8.290 nan 0.000 0.549 390 F N 2.242 122.189 119.950 -0.005 0.000 2.569 390 F HA 0.244 4.771 4.527 0.000 0.000 0.295 390 F C 1.854 177.714 175.800 0.099 0.000 1.115 390 F CA 0.781 58.880 58.000 0.166 0.000 1.450 390 F CB 0.055 39.256 39.000 0.334 0.000 1.107 390 F HN 0.159 nan 8.300 nan 0.000 0.563 391 N N 2.406 121.255 118.700 0.248 0.000 3.178 391 N HA 0.112 4.854 4.740 0.004 0.000 0.300 391 N C -0.440 175.114 175.510 0.075 0.000 1.242 391 N CA 0.127 53.277 53.050 0.168 0.000 1.192 391 N CB -0.092 38.495 38.487 0.167 0.000 1.463 391 N HN 0.187 nan 8.380 nan 0.000 0.539 392 L N 1.730 122.992 121.223 0.066 0.000 2.584 392 L HA 0.018 4.360 4.340 0.004 0.000 0.272 392 L C 1.452 178.335 176.870 0.022 0.000 1.195 392 L CA -0.154 54.705 54.840 0.030 0.000 0.920 392 L CB -0.045 42.034 42.059 0.033 0.000 1.173 392 L HN 0.251 nan 8.230 nan 0.000 0.489 393 R N 3.163 123.670 120.500 0.012 0.000 2.734 393 R HA 0.046 4.389 4.340 0.004 0.000 0.266 393 R C -0.085 176.216 176.300 0.001 0.000 1.044 393 R CA -0.245 55.855 56.100 0.001 0.000 1.128 393 R CB -0.081 30.217 30.300 -0.004 0.000 1.010 393 R HN 0.743 nan 8.270 nan 0.000 0.461 394 N N 0.121 118.818 118.700 -0.005 0.000 2.708 394 N HA -0.179 4.564 4.740 0.004 0.000 0.255 394 N C -1.418 174.093 175.510 0.001 0.000 1.046 394 N CA 1.169 54.217 53.050 -0.004 0.000 0.715 394 N CB -0.519 37.965 38.487 -0.005 0.000 0.895 394 N HN 0.810 nan 8.380 nan 0.000 0.545 395 T N -1.088 113.468 114.554 0.003 0.000 2.775 395 T HA 0.159 4.511 4.350 0.004 0.000 0.320 395 T C 0.618 175.323 174.700 0.008 0.000 1.597 395 T CA -0.711 61.394 62.100 0.009 0.000 1.022 395 T CB 0.806 69.684 68.868 0.017 0.000 1.485 395 T HN 0.356 nan 8.240 nan 0.000 0.494 396 N N 1.205 119.912 118.700 0.011 0.000 2.396 396 N HA -0.017 4.725 4.740 0.004 0.000 0.180 396 N C 1.491 177.014 175.510 0.021 0.000 1.028 396 N CA 0.809 53.865 53.050 0.011 0.000 0.893 396 N CB -0.197 38.295 38.487 0.009 0.000 0.967 396 N HN 0.532 nan 8.380 nan 0.000 0.440 397 L N 0.139 121.382 121.223 0.033 0.000 2.552 397 L HA 0.146 4.488 4.340 0.004 0.000 0.227 397 L C 2.429 179.333 176.870 0.057 0.000 1.146 397 L CA 0.430 55.307 54.840 0.061 0.000 0.858 397 L CB -0.316 41.792 42.059 0.082 0.000 0.969 397 L HN 0.177 nan 8.230 nan 0.000 0.451 398 A N 0.376 123.209 122.820 0.022 0.000 1.968 398 A HA 0.226 4.548 4.320 0.004 0.000 0.217 398 A C 1.399 178.949 177.584 -0.056 0.000 1.169 398 A CA 0.923 52.957 52.037 -0.005 0.000 0.638 398 A CB -0.199 18.794 19.000 -0.012 0.000 0.812 398 A HN 0.309 nan 8.150 nan 0.000 0.446 399 A N -0.825 121.964 122.820 -0.052 0.000 2.295 399 A HA 0.502 4.824 4.320 0.004 0.000 0.318 399 A C 0.437 177.956 177.584 -0.108 0.000 1.134 399 A CA -0.304 51.674 52.037 -0.099 0.000 0.827 399 A CB 0.108 19.073 19.000 -0.058 0.000 1.136 399 A HN 0.471 nan 8.150 nan 0.000 0.493 400 N N 0.161 118.731 118.700 -0.216 0.000 2.696 400 N HA -0.243 4.499 4.740 0.004 0.000 0.249 400 N C -0.451 175.084 175.510 0.042 0.000 1.090 400 N CA 1.532 54.496 53.050 -0.144 0.000 0.716 400 N CB -1.512 37.008 38.487 0.055 0.000 1.020 400 N HN 0.994 nan 8.380 nan 0.000 0.548 401 F N -2.333 117.693 119.950 0.127 0.000 3.069 401 F HA -0.283 4.250 4.527 0.010 0.000 0.285 401 F C 1.285 177.239 175.800 0.258 0.000 0.827 401 F CA 0.574 58.685 58.000 0.185 0.000 1.108 401 F CB -2.166 36.920 39.000 0.144 0.000 1.252 401 F HN 0.177 nan 8.300 nan 0.000 0.483 402 N N 0.672 119.532 118.700 0.267 0.000 2.334 402 N HA -0.126 4.616 4.740 0.004 0.000 0.187 402 N C 2.134 177.747 175.510 0.173 0.000 1.016 402 N CA 1.313 54.477 53.050 0.191 0.000 0.879 402 N CB -0.447 38.099 38.487 0.098 0.000 0.965 402 N HN 0.650 nan 8.380 nan 0.000 0.438 403 G N 0.283 109.218 108.800 0.224 0.000 2.484 403 G HA2 -0.189 3.773 3.960 0.004 0.000 0.218 403 G HA3 -0.189 3.773 3.960 0.004 0.000 0.218 403 G C 1.361 176.442 174.900 0.301 0.000 1.130 403 G CA 0.233 45.483 45.100 0.250 0.000 0.784 403 G HN 0.381 nan 8.290 nan 0.000 0.543 404 Q N -0.340 119.657 119.800 0.328 0.000 2.356 404 Q HA 0.085 4.427 4.340 0.004 0.000 0.205 404 Q C 0.520 176.479 176.000 -0.068 0.000 0.901 404 Q CA -0.418 55.518 55.803 0.222 0.000 0.938 404 Q CB 0.308 29.286 28.738 0.401 0.000 1.081 404 Q HN 0.307 nan 8.270 nan 0.000 0.517 405 N N 1.745 120.375 118.700 -0.118 0.000 2.405 405 N HA -0.036 4.706 4.740 0.004 0.000 0.260 405 N C 0.860 176.098 175.510 -0.454 0.000 1.152 405 N CA 0.342 53.011 53.050 -0.635 0.000 0.948 405 N CB 1.205 39.383 38.487 -0.514 0.000 1.111 405 N HN 0.144 nan 8.380 nan 0.000 0.485 406 T N 0.935 115.092 114.554 -0.661 0.000 2.897 406 T HA -0.129 4.223 4.350 0.004 0.000 0.271 406 T C 1.215 175.747 174.700 -0.280 0.000 1.084 406 T CA 1.183 62.940 62.100 -0.571 0.000 1.123 406 T CB 0.064 68.349 68.868 -0.973 0.000 0.865 406 T HN 0.561 nan 8.240 nan 0.000 0.496 407 E N 0.512 120.547 120.200 -0.274 0.000 2.060 407 E HA 0.161 4.513 4.350 0.004 0.000 0.189 407 E C 2.181 178.715 176.600 -0.111 0.000 0.974 407 E CA 0.655 56.957 56.400 -0.162 0.000 0.808 407 E CB -0.084 29.518 29.700 -0.163 0.000 0.768 407 E HN 0.488 nan 8.360 nan 0.000 0.453 408 I N 1.309 121.807 120.570 -0.120 0.000 2.202 408 I HA -0.211 3.961 4.170 0.004 0.000 0.242 408 I C 1.561 177.654 176.117 -0.041 0.000 1.091 408 I CA 0.852 62.113 61.300 -0.065 0.000 1.368 408 I CB -0.053 37.918 38.000 -0.049 0.000 1.058 408 I HN 0.013 nan 8.210 nan 0.000 0.410 409 N N 1.361 120.043 118.700 -0.031 0.000 2.558 409 N HA -0.019 4.723 4.740 0.004 0.000 0.281 409 N C 0.787 176.269 175.510 -0.046 0.000 1.219 409 N CA -0.120 52.915 53.050 -0.024 0.000 0.942 409 N CB -0.555 37.941 38.487 0.014 0.000 1.241 409 N HN 0.273 nan 8.380 nan 0.000 0.511 410 N N -0.303 118.371 118.700 -0.044 0.000 2.443 410 N HA -0.175 4.568 4.740 0.004 0.000 0.184 410 N C 1.353 176.817 175.510 -0.076 0.000 1.037 410 N CA 0.835 53.860 53.050 -0.040 0.000 0.896 410 N CB -0.160 38.307 38.487 -0.034 0.000 0.959 410 N HN 0.218 nan 8.380 nan 0.000 0.442 411 M N -0.046 119.496 119.600 -0.097 0.000 2.549 411 M HA 0.099 4.581 4.480 0.004 0.000 0.260 411 M C 0.568 176.757 176.300 -0.185 0.000 1.076 411 M CA 1.034 56.271 55.300 -0.104 0.000 1.090 411 M CB -0.294 32.260 32.600 -0.077 0.000 1.418 411 M HN 0.202 nan 8.290 nan 0.000 0.486 412 N N -1.236 117.256 118.700 -0.345 0.000 2.220 412 N HA 0.122 4.865 4.740 0.004 0.000 0.195 412 N C -1.011 173.923 175.510 -0.960 0.000 1.123 412 N CA 0.240 52.905 53.050 -0.641 0.000 0.874 412 N CB 0.701 38.679 38.487 -0.848 0.000 0.995 412 N HN 0.176 nan 8.380 nan 0.000 0.498 413 F N 0.548 120.367 119.950 -0.218 0.000 2.553 413 F HA 0.300 4.828 4.527 0.002 0.000 0.335 413 F C -0.050 175.727 175.800 -0.039 0.000 1.148 413 F CA -0.786 57.071 58.000 -0.238 0.000 0.963 413 F CB 1.460 40.084 39.000 -0.627 0.000 1.217 413 F HN -0.376 nan 8.300 nan 0.000 0.441 414 T N 3.160 117.849 114.554 0.224 0.000 2.762 414 T HA 0.182 4.534 4.350 0.004 0.000 0.303 414 T C 0.035 174.921 174.700 0.311 0.000 0.977 414 T CA -0.732 61.485 62.100 0.196 0.000 0.961 414 T CB 0.462 69.372 68.868 0.069 0.000 0.944 414 T HN 0.431 nan 8.240 nan 0.000 0.481 415 K N 4.290 124.898 120.400 0.347 0.000 2.451 415 K HA 0.262 4.584 4.320 0.004 0.000 0.280 415 K C -0.470 176.085 176.600 -0.075 0.000 1.020 415 K CA -0.051 56.258 56.287 0.037 0.000 1.008 415 K CB 0.295 32.828 32.500 0.055 0.000 0.917 415 K HN 0.521 nan 8.250 nan 0.000 0.478 416 L N 3.029 124.123 121.223 -0.214 0.000 2.298 416 L HA 0.411 4.753 4.340 0.004 0.000 0.268 416 L C -0.005 176.858 176.870 -0.011 0.000 1.010 416 L CA -1.130 53.658 54.840 -0.088 0.000 0.812 416 L CB 1.396 43.305 42.059 -0.249 0.000 1.331 416 L HN 0.611 nan 8.230 nan 0.000 0.450 417 K N 1.826 122.335 120.400 0.181 0.000 2.349 417 K HA 0.060 4.383 4.320 0.004 0.000 0.288 417 K C -0.419 176.359 176.600 0.298 0.000 1.058 417 K CA -0.398 55.983 56.287 0.156 0.000 0.953 417 K CB 0.555 33.104 32.500 0.082 0.000 0.997 417 K HN 0.428 nan 8.250 nan 0.000 0.477 418 N N 4.752 123.535 118.700 0.139 0.000 2.401 418 N HA 0.010 4.752 4.740 0.004 0.000 0.255 418 N C -0.160 175.496 175.510 0.242 0.000 1.110 418 N CA -0.193 52.977 53.050 0.200 0.000 0.949 418 N CB 0.105 38.637 38.487 0.075 0.000 1.110 418 N HN 0.479 nan 8.380 nan 0.000 0.490 419 F N 1.232 121.249 119.950 0.113 0.000 2.805 419 F HA 0.045 4.573 4.527 0.003 0.000 0.301 419 F C 0.872 176.726 175.800 0.090 0.000 1.196 419 F CA 0.484 58.546 58.000 0.103 0.000 1.439 419 F CB -0.128 38.993 39.000 0.201 0.000 1.117 419 F HN 0.235 nan 8.300 nan 0.000 0.581 420 T N 0.143 114.840 114.554 0.238 0.000 2.809 420 T HA 0.471 4.823 4.350 0.004 0.000 0.296 420 T C 0.721 175.469 174.700 0.081 0.000 1.015 420 T CA -0.683 61.530 62.100 0.188 0.000 0.954 420 T CB 0.838 69.864 68.868 0.262 0.000 0.950 420 T HN 0.250 nan 8.240 nan 0.000 0.450 421 G N 2.027 110.828 108.800 0.002 0.000 2.583 421 G HA2 0.068 4.031 3.960 0.004 0.000 0.230 421 G HA3 0.068 4.031 3.960 0.004 0.000 0.230 421 G C 1.146 175.999 174.900 -0.078 0.000 1.249 421 G CA -0.381 44.682 45.100 -0.062 0.000 0.857 421 G HN 0.844 nan 8.290 nan 0.000 0.569 422 L N 0.157 121.241 121.223 -0.231 0.000 2.265 422 L HA 0.017 4.359 4.340 0.004 0.000 0.215 422 L C 0.509 177.086 176.870 -0.489 0.000 1.117 422 L CA 0.840 55.409 54.840 -0.452 0.000 0.782 422 L CB -0.224 41.377 42.059 -0.764 0.000 0.914 422 L HN 0.379 nan 8.230 nan 0.000 0.441 423 F N -1.538 118.406 119.950 -0.010 0.000 2.627 423 F HA 0.213 4.742 4.527 0.003 0.000 0.344 423 F C 1.002 176.859 175.800 0.095 0.000 1.505 423 F CA -0.942 57.082 58.000 0.039 0.000 1.111 423 F CB 0.159 38.999 39.000 -0.266 0.000 1.585 423 F HN -0.212 nan 8.300 nan 0.000 0.582 424 E N 0.640 120.879 120.200 0.065 0.000 2.447 424 E HA 0.249 4.601 4.350 0.004 0.000 0.195 424 E C -0.655 175.325 176.600 -1.034 0.000 1.028 424 E CA 0.869 57.000 56.400 -0.448 0.000 0.876 424 E CB 0.355 29.718 29.700 -0.562 0.000 0.885 424 E HN 0.176 nan 8.360 nan 0.000 0.500 425 F N 0.504 120.600 119.950 0.244 0.000 2.787 425 F HA 0.323 4.852 4.527 0.003 0.000 0.340 425 F C -0.878 175.034 175.800 0.187 0.000 1.232 425 F CA -1.181 56.868 58.000 0.082 0.000 1.051 425 F CB 0.807 39.826 39.000 0.032 0.000 1.330 425 F HN -0.095 nan 8.300 nan 0.000 0.522 426 Y N -0.544 119.846 120.300 0.148 0.000 2.840 426 Y HA 0.790 5.342 4.550 0.003 0.000 0.324 426 Y C -1.780 174.130 175.900 0.017 0.000 1.378 426 Y CA -1.778 56.365 58.100 0.071 0.000 1.077 426 Y CB 1.625 40.066 38.460 -0.033 0.000 1.361 426 Y HN 0.248 nan 8.280 nan 0.000 0.459 427 K N 1.362 121.888 120.400 0.210 0.000 2.471 427 K HA 0.471 4.793 4.320 0.004 0.000 0.252 427 K C -1.934 174.778 176.600 0.187 0.000 0.938 427 K CA -0.954 55.400 56.287 0.111 0.000 0.796 427 K CB 2.639 35.185 32.500 0.077 0.000 1.161 427 K HN 0.648 nan 8.250 nan 0.000 0.425 428 L N 4.682 125.999 121.223 0.157 0.000 2.342 428 L HA 0.201 4.543 4.340 0.004 0.000 0.285 428 L C -1.210 175.681 176.870 0.036 0.000 1.095 428 L CA -0.243 54.655 54.840 0.096 0.000 0.843 428 L CB 0.045 42.164 42.059 0.100 0.000 1.201 428 L HN 0.427 nan 8.230 nan 0.000 0.445 429 L N 6.087 127.317 121.223 0.012 0.000 2.270 429 L HA 0.346 4.688 4.340 0.004 0.000 0.286 429 L C -0.343 176.508 176.870 -0.032 0.000 1.059 429 L CA 0.270 55.109 54.840 -0.002 0.000 0.839 429 L CB 0.532 42.605 42.059 0.024 0.000 1.221 429 L HN 0.616 nan 8.230 nan 0.000 0.431 430 C N 2.733 122.010 119.300 -0.038 0.000 2.365 430 C HA 0.842 5.304 4.460 0.004 0.000 0.349 430 C C 0.327 175.284 174.990 -0.055 0.000 1.191 430 C CA -1.063 57.930 59.018 -0.041 0.000 2.114 430 C CB 1.305 29.027 27.740 -0.031 0.000 2.367 430 C HN 0.594 nan 8.230 nan 0.000 0.530 431 V N -0.480 119.406 119.914 -0.046 0.000 2.769 431 V HA 0.545 4.668 4.120 0.004 0.000 0.312 431 V C -0.327 175.745 176.094 -0.035 0.000 1.061 431 V CA -0.501 61.770 62.300 -0.048 0.000 0.931 431 V CB 1.449 33.245 31.823 -0.044 0.000 1.010 431 V HN 0.797 nan 8.190 nan 0.000 0.433 432 D N 2.713 123.093 120.400 -0.034 0.000 2.346 432 D HA 0.175 4.818 4.640 0.004 0.000 0.236 432 D C 1.598 177.886 176.300 -0.020 0.000 1.259 432 D CA 1.135 55.120 54.000 -0.025 0.000 0.898 432 D CB 1.447 42.233 40.800 -0.024 0.000 1.178 432 D HN 0.893 nan 8.370 nan 0.000 0.457 433 G N 1.071 109.862 108.800 -0.016 0.000 2.568 433 G HA2 -0.241 3.721 3.960 0.004 0.000 0.220 433 G HA3 -0.241 3.721 3.960 0.004 0.000 0.220 433 G C 1.761 176.654 174.900 -0.012 0.000 1.104 433 G CA 0.817 45.909 45.100 -0.013 0.000 0.738 433 G HN 0.609 nan 8.290 nan 0.000 0.574 434 I N 0.627 121.189 120.570 -0.013 0.000 2.118 434 I HA -0.009 4.163 4.170 0.004 0.000 0.241 434 I C 1.584 177.695 176.117 -0.010 0.000 1.070 434 I CA 1.861 63.155 61.300 -0.011 0.000 1.327 434 I CB -0.549 37.444 38.000 -0.013 0.000 1.034 434 I HN 0.315 nan 8.210 nan 0.000 0.405 435 I N 0.000 120.563 120.570 -0.012 0.000 2.984 435 I HA 0.000 4.172 4.170 0.004 0.000 0.288 435 I CA 0.000 nan 61.300 nan 0.000 1.566 435 I CB 0.000 nan 38.000 nan 0.000 1.214 435 I HN 0.000 nan 8.210 nan 0.000 0.494