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 2clr_1_A DATA FIRST_RESID 1 DATA SEQUENCE GSHSMRYFFT SVSRPGRGEP RFIAVGYVDD TQFVRFDSDA ASQRMEPRAP DATA SEQUENCE WIEQEGPEYW DGETRKVKAH SQTHRVDLGT LRGYYNQSEA GSHTVQRMYG DATA SEQUENCE cDVGSDWRFL RGYHQYAYDG KDYIALKEDL RSWTAADMAA QTTKHKWEAA DATA SEQUENCE HVAEQLRAYL EGTcVEWLRR YLENGKETLQ RTDAPKTHMT HHAVSDHEAT DATA SEQUENCE LRcWALSFYP AEITLTWQRD GEDQTQDTEL VETRPAGDGT FQKWAAVVVP DATA SEQUENCE SGQEQRYTcH VQHEGLPKPL TLRWE VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 G HA2 0.000 nan 3.960 nan 0.000 0.244 1 G HA3 0.000 3.937 3.960 -0.038 0.000 0.244 1 G C 0.000 174.857 174.900 -0.072 0.000 0.946 1 G CA 0.000 45.105 45.100 0.009 0.000 0.502 2 S N 0.905 116.488 115.700 -0.195 0.000 2.614 2 S HA 0.717 5.164 4.470 -0.038 0.000 0.265 2 S C -0.624 173.623 174.600 -0.590 0.000 1.303 2 S CA -0.213 57.860 58.200 -0.212 0.000 1.000 2 S CB 0.643 63.777 63.200 -0.111 0.000 0.935 2 S HN 0.552 nan 8.310 nan 0.000 0.551 3 H N -0.330 118.721 119.070 -0.032 0.000 3.008 3 H HA 0.622 5.154 4.556 -0.041 0.000 0.354 3 H C -0.784 174.525 175.328 -0.032 0.000 1.252 3 H CA -0.655 55.357 56.048 -0.061 0.000 1.117 3 H CB 1.849 31.500 29.762 -0.186 0.000 1.857 3 H HN 0.739 nan 8.280 nan 0.000 0.547 4 S N 0.738 116.526 115.700 0.147 0.000 2.579 4 S HA 0.644 5.092 4.470 -0.038 0.000 0.272 4 S C -0.860 173.838 174.600 0.163 0.000 1.141 4 S CA -0.949 57.329 58.200 0.131 0.000 0.843 4 S CB 2.875 66.138 63.200 0.104 0.000 1.122 4 S HN 0.599 nan 8.310 nan 0.000 0.468 5 M N 1.833 121.543 119.600 0.183 0.000 2.393 5 M HA 0.655 5.113 4.480 -0.038 0.000 0.299 5 M C -1.651 174.737 176.300 0.148 0.000 1.103 5 M CA -0.360 55.072 55.300 0.221 0.000 0.910 5 M CB 1.683 34.460 32.600 0.295 0.000 1.659 5 M HN 0.820 nan 8.290 nan 0.000 0.445 6 R N 3.386 123.884 120.500 -0.003 0.000 2.651 6 R HA 0.428 4.746 4.340 -0.038 0.000 0.278 6 R C -2.175 173.703 176.300 -0.703 0.000 1.010 6 R CA -0.642 55.267 56.100 -0.319 0.000 0.896 6 R CB 2.062 32.084 30.300 -0.463 0.000 1.211 6 R HN 0.720 nan 8.270 nan 0.000 0.456 7 Y N 1.667 121.519 120.300 -0.747 0.000 2.331 7 Y HA 0.462 4.995 4.550 -0.028 0.000 0.334 7 Y C -0.491 174.656 175.900 -1.255 0.000 0.960 7 Y CA -0.591 56.951 58.100 -0.930 0.000 1.130 7 Y CB 1.437 39.372 38.460 -0.875 0.000 1.164 7 Y HN 0.375 nan 8.280 nan 0.000 0.458 8 F N 4.049 123.635 119.950 -0.608 0.000 2.458 8 F HA 0.611 5.175 4.527 0.061 0.000 0.336 8 F C -1.007 174.350 175.800 -0.738 0.000 1.114 8 F CA -1.213 56.511 58.000 -0.460 0.000 0.987 8 F CB 0.958 39.827 39.000 -0.219 0.000 1.130 8 F HN 0.188 nan 8.300 nan 0.000 0.458 9 F N 0.486 120.487 119.950 0.084 0.000 2.540 9 F HA 0.651 5.166 4.527 -0.019 0.000 0.317 9 F C -0.160 175.634 175.800 -0.010 0.000 1.104 9 F CA -0.928 57.033 58.000 -0.066 0.000 0.913 9 F CB 2.312 41.322 39.000 0.017 0.000 1.170 9 F HN 0.220 nan 8.300 nan 0.000 0.450 10 T N 1.305 115.874 114.554 0.025 0.000 2.890 10 T HA 0.396 4.723 4.350 -0.038 0.000 0.295 10 T C -0.835 173.965 174.700 0.167 0.000 0.993 10 T CA -0.720 61.443 62.100 0.105 0.000 0.979 10 T CB 1.500 70.383 68.868 0.025 0.000 0.967 10 T HN 0.517 nan 8.240 nan 0.000 0.441 11 S N 2.555 118.447 115.700 0.321 0.000 2.478 11 S HA 0.721 5.168 4.470 -0.038 0.000 0.312 11 S C -0.669 174.081 174.600 0.249 0.000 1.094 11 S CA -0.513 57.909 58.200 0.370 0.000 1.081 11 S CB 0.573 64.063 63.200 0.484 0.000 1.007 11 S HN 0.501 nan 8.310 nan 0.000 0.475 12 V N 4.916 124.942 119.914 0.187 0.000 2.443 12 V HA 0.432 4.529 4.120 -0.038 0.000 0.293 12 V C 0.048 176.212 176.094 0.117 0.000 1.021 12 V CA -0.944 61.434 62.300 0.130 0.000 0.848 12 V CB 1.734 33.602 31.823 0.074 0.000 0.998 12 V HN 0.985 nan 8.190 nan 0.000 0.424 13 S N 4.667 120.440 115.700 0.122 0.000 2.549 13 S HA 0.483 4.930 4.470 -0.038 0.000 0.279 13 S C 0.013 174.648 174.600 0.059 0.000 1.321 13 S CA -0.561 57.702 58.200 0.105 0.000 1.054 13 S CB 0.670 63.952 63.200 0.137 0.000 0.899 13 S HN 0.655 nan 8.310 nan 0.000 0.497 14 R N 2.093 122.625 120.500 0.053 0.000 3.057 14 R HA 0.365 4.682 4.340 -0.038 0.000 0.291 14 R C -2.908 173.411 176.300 0.031 0.000 1.394 14 R CA -1.942 54.176 56.100 0.031 0.000 1.630 14 R CB 0.395 30.713 30.300 0.030 0.000 1.268 14 R HN 0.488 nan 8.270 nan 0.000 0.621 15 P HA 0.001 nan 4.420 nan 0.000 0.255 15 P C 0.679 177.993 177.300 0.022 0.000 1.173 15 P CA 1.094 64.214 63.100 0.033 0.000 0.780 15 P CB 0.724 32.444 31.700 0.032 0.000 0.758 16 G N 3.481 112.295 108.800 0.023 0.000 2.157 16 G HA2 -0.303 3.634 3.960 -0.038 0.000 0.248 16 G HA3 -0.303 3.634 3.960 -0.038 0.000 0.248 16 G C 0.564 175.473 174.900 0.015 0.000 0.979 16 G CA -0.319 44.791 45.100 0.018 0.000 0.650 16 G HN 0.553 nan 8.290 nan 0.000 0.529 17 R N -0.188 120.322 120.500 0.017 0.000 2.734 17 R HA 0.512 4.829 4.340 -0.038 0.000 0.395 17 R C 0.954 177.266 176.300 0.020 0.000 1.096 17 R CA 0.429 56.538 56.100 0.015 0.000 1.071 17 R CB 0.608 30.914 30.300 0.011 0.000 1.348 17 R HN 1.531 nan 8.270 nan 0.000 0.600 18 G N 1.010 109.824 108.800 0.023 0.000 2.685 18 G HA2 -0.237 3.701 3.960 -0.038 0.000 0.387 18 G HA3 -0.237 3.701 3.960 -0.038 0.000 0.387 18 G C -0.777 174.146 174.900 0.038 0.000 1.324 18 G CA -0.882 44.235 45.100 0.028 0.000 0.878 18 G HN 0.213 nan 8.290 nan 0.000 0.527 19 E N 1.032 121.258 120.200 0.044 0.000 2.408 19 E HA 0.515 4.843 4.350 -0.038 0.000 0.259 19 E C -1.733 174.910 176.600 0.071 0.000 1.110 19 E CA -1.085 55.348 56.400 0.055 0.000 0.929 19 E CB 0.218 29.953 29.700 0.057 0.000 0.971 19 E HN 0.371 nan 8.360 nan 0.000 0.438 20 P HA -0.018 nan 4.420 nan 0.000 0.266 20 P C -0.780 176.603 177.300 0.138 0.000 1.193 20 P CA 0.324 63.493 63.100 0.114 0.000 0.770 20 P CB 0.411 32.194 31.700 0.138 0.000 0.836 21 R N 2.755 123.334 120.500 0.131 0.000 2.308 21 R HA 0.396 4.713 4.340 -0.038 0.000 0.305 21 R C -1.200 175.235 176.300 0.225 0.000 1.053 21 R CA -0.410 55.771 56.100 0.134 0.000 0.957 21 R CB 0.070 30.408 30.300 0.064 0.000 1.022 21 R HN 0.360 nan 8.270 nan 0.000 0.461 22 F N 6.563 126.552 119.950 0.064 0.000 2.467 22 F HA 0.482 4.995 4.527 -0.024 0.000 0.336 22 F C -1.144 174.698 175.800 0.069 0.000 1.123 22 F CA -1.059 57.002 58.000 0.102 0.000 0.964 22 F CB 1.009 40.119 39.000 0.182 0.000 1.136 22 F HN 0.268 nan 8.300 nan 0.000 0.447 23 I N 5.579 125.797 120.570 -0.586 0.000 2.465 23 I HA 0.625 4.772 4.170 -0.038 0.000 0.291 23 I C -0.577 175.116 176.117 -0.707 0.000 1.014 23 I CA -0.835 60.161 61.300 -0.506 0.000 1.093 23 I CB 1.131 38.979 38.000 -0.253 0.000 1.267 23 I HN 0.733 nan 8.210 nan 0.000 0.431 24 A N 6.574 129.105 122.820 -0.483 0.000 2.356 24 A HA 0.867 5.164 4.320 -0.038 0.000 0.310 24 A C -0.734 176.709 177.584 -0.235 0.000 1.075 24 A CA -0.538 51.270 52.037 -0.381 0.000 0.746 24 A CB 1.915 20.870 19.000 -0.075 0.000 1.221 24 A HN 0.637 nan 8.150 nan 0.000 0.443 25 V N -0.430 119.322 119.914 -0.270 0.000 2.925 25 V HA 1.000 5.097 4.120 -0.038 0.000 0.311 25 V C -0.003 175.941 176.094 -0.250 0.000 1.104 25 V CA -0.128 62.062 62.300 -0.184 0.000 0.954 25 V CB 1.550 33.353 31.823 -0.034 0.000 1.022 25 V HN 1.544 nan 8.190 nan 0.000 0.427 26 G N 1.789 110.289 108.800 -0.500 0.000 2.513 26 G HA2 0.724 4.661 3.960 -0.038 0.000 0.317 26 G HA3 0.724 4.661 3.960 -0.038 0.000 0.317 26 G C -2.012 172.532 174.900 -0.594 0.000 1.277 26 G CA -0.656 43.917 45.100 -0.879 0.000 0.955 26 G HN 0.699 nan 8.290 nan 0.000 0.484 27 Y N 0.263 120.465 120.300 -0.164 0.000 2.512 27 Y HA 0.554 5.081 4.550 -0.038 0.000 0.348 27 Y C -0.237 175.897 175.900 0.391 0.000 0.990 27 Y CA -0.831 57.423 58.100 0.256 0.000 1.033 27 Y CB 3.015 41.625 38.460 0.249 0.000 1.259 27 Y HN 0.365 nan 8.280 nan 0.000 0.461 28 V N 4.259 124.521 119.914 0.580 0.000 2.349 28 V HA 0.316 4.414 4.120 -0.038 0.000 0.284 28 V C -0.460 175.858 176.094 0.373 0.000 1.014 28 V CA -0.702 61.810 62.300 0.354 0.000 0.826 28 V CB 0.686 32.609 31.823 0.167 0.000 1.009 28 V HN 0.990 nan 8.190 nan 0.000 0.431 29 D N 3.248 123.832 120.400 0.308 0.000 3.798 29 D HA -0.217 4.400 4.640 -0.038 0.000 0.150 29 D C 0.514 177.021 176.300 0.345 0.000 0.953 29 D CA 1.634 55.798 54.000 0.273 0.000 1.089 29 D CB -0.327 40.658 40.800 0.308 0.000 0.535 29 D HN 0.657 nan 8.370 nan 0.000 0.563 30 D N 0.709 121.355 120.400 0.411 0.000 2.395 30 D HA 0.142 4.760 4.640 -0.038 0.000 0.226 30 D C -0.251 176.501 176.300 0.754 0.000 1.146 30 D CA 0.460 54.779 54.000 0.531 0.000 0.830 30 D CB 0.174 41.220 40.800 0.409 0.000 0.958 30 D HN 0.052 nan 8.370 nan 0.000 0.501 31 T N 0.966 115.920 114.554 0.667 0.000 2.791 31 T HA 0.160 4.488 4.350 -0.038 0.000 0.288 31 T C 0.042 174.900 174.700 0.265 0.000 0.999 31 T CA -0.546 61.835 62.100 0.469 0.000 0.952 31 T CB 2.455 71.586 68.868 0.438 0.000 0.938 31 T HN -0.045 nan 8.240 nan 0.000 0.444 32 Q N 2.391 122.084 119.800 -0.178 0.000 2.352 32 Q HA 0.285 4.602 4.340 -0.038 0.000 0.260 32 Q C -0.157 175.725 176.000 -0.198 0.000 0.976 32 Q CA -0.064 55.330 55.803 -0.681 0.000 0.881 32 Q CB 0.361 28.609 28.738 -0.817 0.000 1.235 32 Q HN 0.834 nan 8.270 nan 0.000 0.419 33 F N 1.923 121.655 119.950 -0.365 0.000 2.834 33 F HA 0.311 4.813 4.527 -0.042 0.000 0.332 33 F C -0.439 175.198 175.800 -0.272 0.000 1.056 33 F CA -0.401 57.346 58.000 -0.422 0.000 1.178 33 F CB 0.328 38.942 39.000 -0.643 0.000 1.037 33 F HN 0.192 nan 8.300 nan 0.000 0.580 34 V N 0.386 119.927 119.914 -0.621 0.000 3.188 34 V HA 0.939 5.036 4.120 -0.038 0.000 0.305 34 V C -1.216 174.721 176.094 -0.262 0.000 1.232 34 V CA -1.202 60.910 62.300 -0.313 0.000 1.043 34 V CB 1.981 33.655 31.823 -0.249 0.000 1.068 34 V HN 0.608 nan 8.190 nan 0.000 0.439 35 R N 1.088 121.534 120.500 -0.089 0.000 2.664 35 R HA 0.779 5.097 4.340 -0.038 0.000 0.260 35 R C -2.134 174.210 176.300 0.073 0.000 1.062 35 R CA -0.508 55.555 56.100 -0.062 0.000 0.902 35 R CB 1.144 31.371 30.300 -0.123 0.000 1.258 35 R HN 1.151 nan 8.270 nan 0.000 0.465 36 F N 1.639 121.541 119.950 -0.080 0.000 2.556 36 F HA 0.610 5.112 4.527 -0.041 0.000 0.314 36 F C -1.533 174.234 175.800 -0.055 0.000 1.106 36 F CA -0.905 57.083 58.000 -0.020 0.000 0.911 36 F CB 2.367 41.409 39.000 0.071 0.000 1.190 36 F HN 0.731 nan 8.300 nan 0.000 0.448 37 D N 2.676 122.518 120.400 -0.929 0.000 2.620 37 D HA 0.202 4.820 4.640 -0.038 0.000 0.252 37 D C 0.525 176.301 176.300 -0.873 0.000 1.207 37 D CA -0.044 53.560 54.000 -0.660 0.000 0.884 37 D CB 2.041 42.629 40.800 -0.353 0.000 1.262 37 D HN 0.525 nan 8.370 nan 0.000 0.552 38 S N 2.543 117.920 115.700 -0.539 0.000 2.419 38 S HA -0.165 4.283 4.470 -0.038 0.000 0.233 38 S C 1.021 175.548 174.600 -0.122 0.000 1.016 38 S CA 0.846 58.921 58.200 -0.209 0.000 0.974 38 S CB 0.047 63.343 63.200 0.160 0.000 0.786 38 S HN 0.393 nan 8.310 nan 0.000 0.492 39 D N 2.167 122.489 120.400 -0.129 0.000 2.347 39 D HA 0.388 5.005 4.640 -0.038 0.000 0.213 39 D C 0.857 177.098 176.300 -0.098 0.000 0.985 39 D CA 0.634 54.587 54.000 -0.079 0.000 0.879 39 D CB -0.174 40.590 40.800 -0.060 0.000 0.919 39 D HN 0.615 nan 8.370 nan 0.000 0.526 40 A N 0.310 123.032 122.820 -0.163 0.000 2.386 40 A HA 0.486 4.784 4.320 -0.038 0.000 0.248 40 A C 1.533 179.066 177.584 -0.085 0.000 1.082 40 A CA 0.339 52.292 52.037 -0.139 0.000 0.789 40 A CB 0.602 19.486 19.000 -0.193 0.000 1.025 40 A HN 0.139 nan 8.150 nan 0.000 0.490 41 A N 0.986 123.769 122.820 -0.061 0.000 2.015 41 A HA -0.006 4.291 4.320 -0.038 0.000 0.219 41 A C 2.349 179.924 177.584 -0.014 0.000 1.163 41 A CA 2.083 54.100 52.037 -0.032 0.000 0.646 41 A CB -0.870 18.111 19.000 -0.031 0.000 0.806 41 A HN 1.535 nan 8.150 nan 0.000 0.448 42 S N -2.039 113.650 115.700 -0.019 0.000 2.377 42 S HA -0.099 4.348 4.470 -0.038 0.000 0.223 42 S C 0.896 175.534 174.600 0.064 0.000 1.030 42 S CA 1.005 59.210 58.200 0.008 0.000 0.970 42 S CB -0.191 63.003 63.200 -0.009 0.000 0.830 42 S HN 0.522 nan 8.310 nan 0.000 0.473 43 Q N 0.342 120.205 119.800 0.104 0.000 2.502 43 Q HA -0.108 4.210 4.340 -0.038 0.000 0.273 43 Q C -0.788 175.440 176.000 0.380 0.000 1.127 43 Q CA 0.847 56.822 55.803 0.286 0.000 0.952 43 Q CB -1.442 27.416 28.738 0.201 0.000 1.333 43 Q HN 0.676 nan 8.270 nan 0.000 0.494 44 R N -0.275 120.416 120.500 0.319 0.000 2.807 44 R HA 0.582 4.899 4.340 -0.038 0.000 0.276 44 R C 0.222 176.727 176.300 0.342 0.000 0.979 44 R CA -1.298 54.950 56.100 0.248 0.000 0.928 44 R CB 0.920 31.280 30.300 0.100 0.000 1.191 44 R HN 0.135 nan 8.270 nan 0.000 0.471 45 M N 1.742 121.513 119.600 0.285 0.000 2.219 45 M HA 0.102 4.560 4.480 -0.038 0.000 0.353 45 M C -0.578 175.842 176.300 0.199 0.000 1.304 45 M CA 1.026 56.515 55.300 0.315 0.000 1.115 45 M CB 0.358 33.139 32.600 0.301 0.000 1.664 45 M HN 0.404 nan 8.290 nan 0.000 0.459 46 E N 6.271 126.525 120.200 0.089 0.000 2.244 46 E HA 0.550 4.878 4.350 -0.038 0.000 0.266 46 E C -2.564 173.961 176.600 -0.124 0.000 0.914 46 E CA -2.144 54.157 56.400 -0.165 0.000 0.794 46 E CB 1.297 30.913 29.700 -0.140 0.000 1.210 46 E HN 0.491 nan 8.360 nan 0.000 0.414 47 P HA 0.160 nan 4.420 nan 0.000 0.279 47 P C -0.312 176.907 177.300 -0.134 0.000 1.239 47 P CA -0.317 62.734 63.100 -0.081 0.000 0.789 47 P CB 1.183 32.780 31.700 -0.172 0.000 0.933 48 R N 0.827 121.238 120.500 -0.148 0.000 2.521 48 R HA 0.429 4.747 4.340 -0.038 0.000 0.289 48 R C 0.402 176.575 176.300 -0.213 0.000 0.936 48 R CA -0.157 55.835 56.100 -0.180 0.000 1.089 48 R CB 0.675 30.855 30.300 -0.200 0.000 1.348 48 R HN 0.540 nan 8.270 nan 0.000 0.536 49 A N 1.717 124.343 122.820 -0.323 0.000 2.413 49 A HA 0.613 4.910 4.320 -0.038 0.000 0.307 49 A C -1.992 175.321 177.584 -0.451 0.000 1.087 49 A CA -1.412 50.346 52.037 -0.465 0.000 0.750 49 A CB 1.857 20.281 19.000 -0.960 0.000 1.296 49 A HN -0.183 nan 8.150 nan 0.000 0.423 50 P HA -0.127 nan 4.420 nan 0.000 0.216 50 P C 1.298 178.559 177.300 -0.066 0.000 1.153 50 P CA 1.447 64.482 63.100 -0.109 0.000 0.844 50 P CB -0.207 31.502 31.700 0.015 0.000 0.787 51 W N -0.182 121.126 121.300 0.014 0.000 2.538 51 W HA 0.005 4.636 4.660 -0.049 0.000 0.254 51 W C 1.221 177.748 176.519 0.012 0.000 1.249 51 W CA -0.120 57.227 57.345 0.003 0.000 1.253 51 W CB -1.377 28.065 29.460 -0.029 0.000 1.130 51 W HN -0.085 nan 8.180 nan 0.000 0.618 52 I N 1.065 121.489 120.570 -0.244 0.000 3.941 52 I HA 0.017 4.164 4.170 -0.038 0.000 0.321 52 I C 2.145 178.413 176.117 0.253 0.000 1.284 52 I CA 0.497 61.744 61.300 -0.087 0.000 1.226 52 I CB -0.116 37.706 38.000 -0.296 0.000 1.045 52 I HN -0.174 nan 8.210 nan 0.000 0.420 53 E N 0.114 120.412 120.200 0.163 0.000 2.153 53 E HA -0.180 4.147 4.350 -0.038 0.000 0.194 53 E C 0.820 177.587 176.600 0.278 0.000 0.988 53 E CA 0.716 57.237 56.400 0.203 0.000 0.811 53 E CB -0.042 29.679 29.700 0.035 0.000 0.746 53 E HN 0.430 nan 8.360 nan 0.000 0.466 54 Q N 0.483 120.409 119.800 0.209 0.000 2.242 54 Q HA 0.049 4.366 4.340 -0.038 0.000 0.246 54 Q C 0.927 177.036 176.000 0.182 0.000 0.883 54 Q CA 0.169 56.085 55.803 0.187 0.000 0.984 54 Q CB 0.656 29.468 28.738 0.123 0.000 1.096 54 Q HN 0.255 nan 8.270 nan 0.000 0.452 55 E N 0.355 120.683 120.200 0.214 0.000 2.152 55 E HA 0.025 4.353 4.350 -0.038 0.000 0.192 55 E C 0.595 177.268 176.600 0.122 0.000 0.983 55 E CA 0.920 57.329 56.400 0.015 0.000 0.818 55 E CB 0.311 29.719 29.700 -0.487 0.000 0.758 55 E HN 0.460 nan 8.360 nan 0.000 0.467 56 G N 0.775 109.753 108.800 0.297 0.000 2.617 56 G HA2 -0.125 3.812 3.960 -0.038 0.000 0.686 56 G HA3 -0.125 3.812 3.960 -0.038 0.000 0.686 56 G C -2.123 173.010 174.900 0.388 0.000 1.214 56 G CA -0.265 45.010 45.100 0.291 0.000 0.796 56 G HN -0.143 nan 8.290 nan 0.000 0.654 57 P HA -0.128 nan 4.420 nan 0.000 0.218 57 P C 1.306 178.750 177.300 0.241 0.000 1.148 57 P CA 1.688 64.978 63.100 0.316 0.000 0.822 57 P CB 0.296 32.117 31.700 0.201 0.000 0.784 58 E N -0.249 120.062 120.200 0.185 0.000 2.077 58 E HA -0.215 4.113 4.350 -0.038 0.000 0.193 58 E C 2.124 178.785 176.600 0.102 0.000 0.989 58 E CA 1.183 57.662 56.400 0.133 0.000 0.800 58 E CB -1.327 28.450 29.700 0.129 0.000 0.746 58 E HN 0.245 nan 8.360 nan 0.000 0.452 59 Y N -0.851 119.429 120.300 -0.034 0.000 2.114 59 Y HA -0.194 4.332 4.550 -0.041 0.000 0.284 59 Y C 1.960 177.704 175.900 -0.260 0.000 1.143 59 Y CA 2.262 60.235 58.100 -0.211 0.000 1.135 59 Y CB -0.652 37.590 38.460 -0.364 0.000 0.980 59 Y HN 0.104 nan 8.280 nan 0.000 0.499 60 W N 0.781 122.165 121.300 0.140 0.000 2.358 60 W HA -0.196 4.437 4.660 -0.044 0.000 0.303 60 W C 2.148 178.642 176.519 -0.041 0.000 1.208 60 W CA 0.999 58.369 57.345 0.042 0.000 1.274 60 W CB -0.344 29.192 29.460 0.126 0.000 1.138 60 W HN 0.083 nan 8.180 nan 0.000 0.515 61 D N -0.562 119.953 120.400 0.191 0.000 2.097 61 D HA -0.110 4.507 4.640 -0.038 0.000 0.197 61 D C 2.396 178.691 176.300 -0.009 0.000 0.984 61 D CA 1.781 55.835 54.000 0.090 0.000 0.826 61 D CB -1.201 39.650 40.800 0.085 0.000 0.973 61 D HN 0.188 nan 8.370 nan 0.000 0.460 62 G N 1.130 109.887 108.800 -0.071 0.000 2.446 62 G HA2 -0.251 3.686 3.960 -0.038 0.000 0.217 62 G HA3 -0.251 3.686 3.960 -0.038 0.000 0.217 62 G C 1.510 176.287 174.900 -0.206 0.000 1.168 62 G CA 0.619 45.636 45.100 -0.139 0.000 0.771 62 G HN 0.157 nan 8.290 nan 0.000 0.551 63 E N 0.409 120.418 120.200 -0.317 0.000 2.106 63 E HA -0.071 4.257 4.350 -0.038 0.000 0.192 63 E C 2.773 179.273 176.600 -0.168 0.000 0.984 63 E CA 1.229 57.441 56.400 -0.313 0.000 0.806 63 E CB -0.836 28.581 29.700 -0.472 0.000 0.750 63 E HN 0.328 nan 8.360 nan 0.000 0.458 64 T N 1.378 115.887 114.554 -0.075 0.000 2.684 64 T HA -0.167 4.161 4.350 -0.038 0.000 0.267 64 T C 1.948 176.559 174.700 -0.148 0.000 1.036 64 T CA 1.355 63.411 62.100 -0.074 0.000 1.148 64 T CB -0.104 68.780 68.868 0.027 0.000 0.863 64 T HN 0.135 nan 8.240 nan 0.000 0.436 65 R N 1.027 121.465 120.500 -0.102 0.000 2.097 65 R HA -0.124 4.193 4.340 -0.038 0.000 0.236 65 R C 2.433 178.667 176.300 -0.110 0.000 1.135 65 R CA 1.696 57.740 56.100 -0.094 0.000 0.934 65 R CB -0.107 30.150 30.300 -0.071 0.000 0.846 65 R HN 0.352 nan 8.270 nan 0.000 0.431 66 K N -0.325 120.006 120.400 -0.115 0.000 2.097 66 K HA -0.099 4.198 4.320 -0.038 0.000 0.205 66 K C 2.028 178.602 176.600 -0.044 0.000 1.050 66 K CA 1.217 57.463 56.287 -0.068 0.000 0.938 66 K CB -0.228 32.213 32.500 -0.099 0.000 0.718 66 K HN 0.090 nan 8.250 nan 0.000 0.442 67 V N 1.930 121.726 119.914 -0.198 0.000 2.427 67 V HA -0.228 3.869 4.120 -0.038 0.000 0.248 67 V C 1.879 177.804 176.094 -0.282 0.000 1.051 67 V CA 1.704 63.859 62.300 -0.242 0.000 1.048 67 V CB -0.179 31.472 31.823 -0.287 0.000 0.666 67 V HN 0.254 nan 8.190 nan 0.000 0.456 68 K N 0.016 120.190 120.400 -0.376 0.000 2.057 68 K HA -0.112 4.185 4.320 -0.038 0.000 0.207 68 K C 2.231 178.723 176.600 -0.179 0.000 1.049 68 K CA 1.443 57.540 56.287 -0.317 0.000 0.931 68 K CB -0.420 31.953 32.500 -0.210 0.000 0.714 68 K HN 0.545 nan 8.250 nan 0.000 0.440 69 A N 0.928 123.683 122.820 -0.109 0.000 1.972 69 A HA -0.192 4.105 4.320 -0.038 0.000 0.219 69 A C 1.659 179.188 177.584 -0.092 0.000 1.169 69 A CA 1.539 53.528 52.037 -0.079 0.000 0.635 69 A CB -0.639 18.330 19.000 -0.052 0.000 0.810 69 A HN 0.276 nan 8.150 nan 0.000 0.446 70 H N -1.080 117.853 119.070 -0.228 0.000 2.389 70 H HA -0.028 4.506 4.556 -0.037 0.000 0.299 70 H C 2.612 177.651 175.328 -0.482 0.000 1.081 70 H CA 1.399 57.297 56.048 -0.251 0.000 1.345 70 H CB -0.197 29.431 29.762 -0.223 0.000 1.393 70 H HN 0.471 nan 8.280 nan 0.000 0.520 71 S N 0.229 115.540 115.700 -0.648 0.000 2.351 71 S HA -0.247 4.201 4.470 -0.038 0.000 0.220 71 S C 2.097 176.491 174.600 -0.343 0.000 1.035 71 S CA 1.804 59.463 58.200 -0.903 0.000 1.031 71 S CB -0.113 62.821 63.200 -0.445 0.000 0.928 71 S HN 0.653 nan 8.310 nan 0.000 0.433 72 Q N -0.166 119.520 119.800 -0.189 0.000 2.181 72 Q HA -0.062 4.256 4.340 -0.038 0.000 0.205 72 Q C 2.037 177.987 176.000 -0.083 0.000 0.980 72 Q CA 2.031 57.774 55.803 -0.100 0.000 0.862 72 Q CB -1.140 27.551 28.738 -0.078 0.000 0.905 72 Q HN 0.348 nan 8.270 nan 0.000 0.429 73 T N 0.107 114.605 114.554 -0.093 0.000 2.737 73 T HA -0.125 4.202 4.350 -0.038 0.000 0.265 73 T C 1.210 175.867 174.700 -0.072 0.000 1.038 73 T CA 1.601 63.648 62.100 -0.088 0.000 1.144 73 T CB -0.308 68.489 68.868 -0.119 0.000 0.866 73 T HN 0.458 nan 8.240 nan 0.000 0.434 74 H N 0.480 119.476 119.070 -0.122 0.000 2.457 74 H HA 0.114 4.649 4.556 -0.036 0.000 0.294 74 H C 2.362 177.684 175.328 -0.009 0.000 1.064 74 H CA 1.095 57.130 56.048 -0.021 0.000 1.330 74 H CB -0.050 29.733 29.762 0.034 0.000 1.395 74 H HN 0.160 nan 8.280 nan 0.000 0.541 75 R N 0.382 120.918 120.500 0.061 0.000 2.073 75 R HA -0.107 4.210 4.340 -0.038 0.000 0.234 75 R C 1.743 178.043 176.300 -0.000 0.000 1.134 75 R CA 1.507 57.631 56.100 0.041 0.000 0.952 75 R CB -0.226 30.082 30.300 0.012 0.000 0.850 75 R HN 0.188 nan 8.270 nan 0.000 0.433 76 V N 1.470 121.360 119.914 -0.040 0.000 2.453 76 V HA -0.180 3.917 4.120 -0.038 0.000 0.247 76 V C 1.590 177.609 176.094 -0.126 0.000 1.048 76 V CA 1.818 64.072 62.300 -0.075 0.000 1.049 76 V CB -0.459 31.313 31.823 -0.084 0.000 0.672 76 V HN 0.332 nan 8.190 nan 0.000 0.457 77 D N 0.304 120.619 120.400 -0.141 0.000 2.149 77 D HA -0.143 4.474 4.640 -0.038 0.000 0.198 77 D C 2.131 178.298 176.300 -0.222 0.000 0.990 77 D CA 1.162 55.025 54.000 -0.229 0.000 0.839 77 D CB -0.217 40.439 40.800 -0.240 0.000 0.948 77 D HN 0.333 nan 8.370 nan 0.000 0.460 78 L N 0.439 121.615 121.223 -0.078 0.000 2.017 78 L HA -0.100 4.218 4.340 -0.038 0.000 0.208 78 L C 2.556 179.386 176.870 -0.066 0.000 1.073 78 L CA 1.516 56.352 54.840 -0.006 0.000 0.745 78 L CB -0.666 41.454 42.059 0.102 0.000 0.894 78 L HN 0.102 nan 8.230 nan 0.000 0.432 79 G N -1.086 107.671 108.800 -0.073 0.000 2.433 79 G HA2 -0.254 3.683 3.960 -0.038 0.000 0.216 79 G HA3 -0.254 3.683 3.960 -0.038 0.000 0.216 79 G C 1.531 176.331 174.900 -0.166 0.000 1.186 79 G CA 1.265 46.318 45.100 -0.079 0.000 0.779 79 G HN 0.284 nan 8.290 nan 0.000 0.543 80 T N 1.453 115.842 114.554 -0.275 0.000 2.653 80 T HA -0.125 4.202 4.350 -0.038 0.000 0.268 80 T C 2.388 176.711 174.700 -0.628 0.000 1.035 80 T CA 1.276 63.082 62.100 -0.489 0.000 1.154 80 T CB -0.263 68.221 68.868 -0.639 0.000 0.862 80 T HN 0.148 nan 8.240 nan 0.000 0.441 81 L N 0.849 121.733 121.223 -0.566 0.000 2.156 81 L HA -0.031 4.286 4.340 -0.038 0.000 0.208 81 L C 2.832 179.616 176.870 -0.143 0.000 1.095 81 L CA 1.151 55.690 54.840 -0.502 0.000 0.770 81 L CB -0.523 40.920 42.059 -1.027 0.000 0.914 81 L HN 0.352 nan 8.230 nan 0.000 0.439 82 R N 0.305 120.739 120.500 -0.111 0.000 2.120 82 R HA -0.076 4.241 4.340 -0.038 0.000 0.234 82 R C 2.136 178.465 176.300 0.048 0.000 1.123 82 R CA 1.395 57.490 56.100 -0.008 0.000 0.975 82 R CB -0.980 29.324 30.300 0.007 0.000 0.866 82 R HN 0.202 nan 8.270 nan 0.000 0.446 83 G N 0.536 109.340 108.800 0.006 0.000 2.404 83 G HA2 -0.234 3.703 3.960 -0.038 0.000 0.214 83 G HA3 -0.234 3.703 3.960 -0.038 0.000 0.214 83 G C 0.840 175.816 174.900 0.127 0.000 1.189 83 G CA 0.373 45.504 45.100 0.052 0.000 0.789 83 G HN 0.229 nan 8.290 nan 0.000 0.533 84 Y N 0.203 120.411 120.300 -0.153 0.000 2.241 84 Y HA -0.105 4.423 4.550 -0.037 0.000 0.286 84 Y C 2.158 177.828 175.900 -0.384 0.000 1.166 84 Y CA 0.383 58.299 58.100 -0.307 0.000 1.203 84 Y CB -0.668 37.521 38.460 -0.451 0.000 0.977 84 Y HN 0.363 nan 8.280 nan 0.000 0.529 85 Y N -0.705 119.653 120.300 0.098 0.000 2.458 85 Y HA 0.142 4.670 4.550 -0.036 0.000 0.256 85 Y C 0.434 176.366 175.900 0.054 0.000 1.159 85 Y CA -0.163 57.984 58.100 0.077 0.000 1.261 85 Y CB -0.617 37.917 38.460 0.124 0.000 1.119 85 Y HN 0.129 nan 8.280 nan 0.000 0.524 86 N N 0.512 119.299 118.700 0.144 0.000 2.758 86 N HA -0.221 4.497 4.740 -0.038 0.000 0.248 86 N C -0.670 174.907 175.510 0.112 0.000 1.076 86 N CA 0.223 53.333 53.050 0.099 0.000 0.696 86 N CB -1.166 37.365 38.487 0.073 0.000 0.979 86 N HN 0.484 nan 8.380 nan 0.000 0.550 87 Q N 0.222 120.095 119.800 0.122 0.000 2.212 87 Q HA 0.547 4.864 4.340 -0.038 0.000 0.238 87 Q C 0.424 176.496 176.000 0.120 0.000 0.955 87 Q CA -0.664 55.215 55.803 0.126 0.000 0.906 87 Q CB 1.048 29.845 28.738 0.099 0.000 1.215 87 Q HN 0.377 nan 8.270 nan 0.000 0.478 88 S N -0.172 115.612 115.700 0.140 0.000 2.632 88 S HA 0.148 4.595 4.470 -0.038 0.000 0.267 88 S C 0.501 175.177 174.600 0.128 0.000 1.276 88 S CA -0.701 57.566 58.200 0.111 0.000 0.998 88 S CB 0.894 64.146 63.200 0.087 0.000 0.953 88 S HN 0.580 nan 8.310 nan 0.000 0.547 89 E N 0.320 120.574 120.200 0.089 0.000 2.511 89 E HA 0.037 4.365 4.350 -0.038 0.000 0.196 89 E C 1.800 178.445 176.600 0.074 0.000 1.066 89 E CA 0.611 57.062 56.400 0.083 0.000 0.871 89 E CB -0.179 29.555 29.700 0.056 0.000 0.863 89 E HN 0.752 nan 8.360 nan 0.000 0.520 90 A N 1.263 124.123 122.820 0.067 0.000 1.878 90 A HA 0.132 4.429 4.320 -0.038 0.000 0.213 90 A C 1.619 179.213 177.584 0.017 0.000 1.192 90 A CA 0.892 52.952 52.037 0.038 0.000 0.619 90 A CB -0.538 18.479 19.000 0.027 0.000 0.837 90 A HN 0.213 nan 8.150 nan 0.000 0.446 91 G N -0.166 108.644 108.800 0.017 0.000 2.491 91 G HA2 0.378 4.316 3.960 -0.038 0.000 0.242 91 G HA3 0.378 4.316 3.960 -0.038 0.000 0.242 91 G C 0.083 174.851 174.900 -0.220 0.000 1.266 91 G CA 0.542 45.569 45.100 -0.123 0.000 0.844 91 G HN 0.363 nan 8.290 nan 0.000 0.571 92 S N 0.628 116.141 115.700 -0.312 0.000 2.513 92 S HA 0.519 4.967 4.470 -0.038 0.000 0.276 92 S C -0.314 174.006 174.600 -0.467 0.000 1.254 92 S CA -0.588 57.473 58.200 -0.232 0.000 1.053 92 S CB 0.281 63.402 63.200 -0.132 0.000 0.958 92 S HN 0.649 nan 8.310 nan 0.000 0.491 93 H N 0.879 119.952 119.070 0.005 0.000 2.907 93 H HA 0.569 5.102 4.556 -0.039 0.000 0.361 93 H C -0.668 174.660 175.328 -0.001 0.000 1.194 93 H CA -0.715 55.303 56.048 -0.048 0.000 1.152 93 H CB 2.077 31.835 29.762 -0.006 0.000 1.867 93 H HN 0.519 nan 8.280 nan 0.000 0.561 94 T N 1.638 116.236 114.554 0.074 0.000 2.841 94 T HA 0.446 4.773 4.350 -0.038 0.000 0.285 94 T C -0.881 173.951 174.700 0.220 0.000 0.991 94 T CA -0.777 61.394 62.100 0.117 0.000 0.966 94 T CB 1.053 69.949 68.868 0.046 0.000 0.962 94 T HN 0.256 nan 8.240 nan 0.000 0.438 95 V N 3.421 123.522 119.914 0.311 0.000 2.459 95 V HA 0.552 4.649 4.120 -0.038 0.000 0.295 95 V C -0.323 176.000 176.094 0.382 0.000 1.029 95 V CA -0.861 61.671 62.300 0.387 0.000 0.874 95 V CB 1.591 33.664 31.823 0.418 0.000 0.985 95 V HN 0.833 nan 8.190 nan 0.000 0.438 96 Q N 3.285 123.299 119.800 0.356 0.000 2.321 96 Q HA 0.604 4.922 4.340 -0.038 0.000 0.270 96 Q C -0.777 175.387 176.000 0.274 0.000 1.032 96 Q CA -0.597 55.392 55.803 0.309 0.000 0.784 96 Q CB 3.141 32.016 28.738 0.228 0.000 1.264 96 Q HN 0.724 nan 8.270 nan 0.000 0.448 97 R N 2.964 123.634 120.500 0.284 0.000 2.670 97 R HA 0.657 4.975 4.340 -0.038 0.000 0.289 97 R C -1.501 174.977 176.300 0.296 0.000 0.965 97 R CA -0.596 55.529 56.100 0.040 0.000 0.899 97 R CB 1.471 31.712 30.300 -0.098 0.000 1.173 97 R HN 0.554 nan 8.270 nan 0.000 0.456 98 M N 5.430 125.139 119.600 0.182 0.000 2.271 98 M HA 0.294 4.751 4.480 -0.038 0.000 0.285 98 M C -2.206 174.263 176.300 0.282 0.000 1.059 98 M CA -0.669 54.736 55.300 0.176 0.000 0.940 98 M CB 1.724 34.434 32.600 0.183 0.000 1.636 98 M HN 0.722 nan 8.290 nan 0.000 0.460 99 Y N 2.072 122.545 120.300 0.289 0.000 2.562 99 Y HA 0.959 5.494 4.550 -0.026 0.000 0.345 99 Y C -0.462 175.680 175.900 0.403 0.000 1.045 99 Y CA -0.522 57.827 58.100 0.414 0.000 1.028 99 Y CB 1.466 40.253 38.460 0.545 0.000 1.297 99 Y HN 0.917 nan 8.280 nan 0.000 0.463 100 G N -0.283 108.941 108.800 0.707 0.000 2.321 100 G HA2 0.507 4.445 3.960 -0.038 0.000 0.296 100 G HA3 0.507 4.445 3.960 -0.038 0.000 0.296 100 G C -1.695 173.551 174.900 0.576 0.000 1.287 100 G CA -0.423 45.015 45.100 0.564 0.000 0.846 100 G HN 1.629 nan 8.290 nan 0.000 0.508 101 c N -0.980 117.882 118.600 0.437 0.000 3.086 101 c HA 0.867 5.414 4.570 -0.038 0.000 0.311 101 c C -1.594 172.646 174.090 0.250 0.000 1.260 101 c CA -1.229 55.322 56.329 0.371 0.000 1.426 101 c CB 1.666 44.379 42.510 0.339 0.000 1.826 101 c HN 0.697 nan 8.230 nan 0.000 0.474 102 D N 1.385 121.867 120.400 0.138 0.000 2.256 102 D HA 0.631 5.248 4.640 -0.038 0.000 0.246 102 D C -0.179 176.082 176.300 -0.064 0.000 1.042 102 D CA -0.059 53.975 54.000 0.055 0.000 0.841 102 D CB 2.126 42.964 40.800 0.063 0.000 1.223 102 D HN 0.970 nan 8.370 nan 0.000 0.470 103 V N -0.845 119.062 119.914 -0.011 0.000 2.769 103 V HA 0.949 5.047 4.120 -0.038 0.000 0.312 103 V C 0.614 176.723 176.094 0.025 0.000 1.061 103 V CA -0.715 61.584 62.300 -0.002 0.000 0.931 103 V CB 1.538 33.369 31.823 0.014 0.000 1.010 103 V HN 0.477 nan 8.190 nan 0.000 0.433 104 G N 2.044 110.875 108.800 0.051 0.000 2.553 104 G HA2 0.371 4.308 3.960 -0.038 0.000 0.278 104 G HA3 0.371 4.308 3.960 -0.038 0.000 0.278 104 G C 1.045 176.042 174.900 0.163 0.000 1.349 104 G CA 0.085 45.225 45.100 0.066 0.000 1.037 104 G HN 1.493 nan 8.290 nan 0.000 0.508 105 S N -0.218 115.553 115.700 0.119 0.000 2.419 105 S HA -0.158 4.290 4.470 -0.038 0.000 0.235 105 S C 1.376 176.092 174.600 0.194 0.000 1.019 105 S CA 1.723 60.011 58.200 0.147 0.000 0.982 105 S CB -0.199 63.036 63.200 0.059 0.000 0.789 105 S HN 0.721 nan 8.310 nan 0.000 0.490 106 D N -1.283 119.215 120.400 0.164 0.000 2.325 106 D HA -0.054 4.563 4.640 -0.038 0.000 0.225 106 D C -0.357 176.103 176.300 0.267 0.000 1.096 106 D CA -0.260 53.812 54.000 0.120 0.000 0.844 106 D CB -0.540 40.304 40.800 0.075 0.000 0.925 106 D HN 0.448 nan 8.370 nan 0.000 0.513 107 W N 1.340 122.668 121.300 0.046 0.000 3.520 107 W HA -0.236 4.404 4.660 -0.032 0.000 0.305 107 W C 0.141 176.689 176.519 0.048 0.000 1.150 107 W CA -0.533 56.844 57.345 0.054 0.000 0.656 107 W CB -2.246 27.233 29.460 0.032 0.000 2.198 107 W HN 0.082 nan 8.180 nan 0.000 1.417 108 R N 0.180 120.814 120.500 0.224 0.000 2.532 108 R HA 0.403 4.720 4.340 -0.038 0.000 0.272 108 R C 0.308 176.702 176.300 0.157 0.000 1.032 108 R CA -1.129 55.074 56.100 0.172 0.000 1.089 108 R CB 0.294 30.676 30.300 0.136 0.000 1.098 108 R HN -0.106 nan 8.270 nan 0.000 0.526 109 F N 1.706 121.681 119.950 0.043 0.000 2.629 109 F HA -0.140 4.364 4.527 -0.038 0.000 0.377 109 F C 0.629 176.446 175.800 0.029 0.000 1.101 109 F CA 0.408 58.424 58.000 0.027 0.000 1.301 109 F CB 0.468 39.473 39.000 0.008 0.000 1.062 109 F HN 0.383 nan 8.300 nan 0.000 0.583 110 L N 4.885 125.582 121.223 -0.876 0.000 2.666 110 L HA 0.458 4.776 4.340 -0.038 0.000 0.184 110 L C -0.076 176.210 176.870 -0.973 0.000 1.092 110 L CA 0.621 55.072 54.840 -0.648 0.000 0.857 110 L CB -0.032 41.855 42.059 -0.286 0.000 1.281 110 L HN 0.644 nan 8.230 nan 0.000 0.489 111 R N -1.397 118.499 120.500 -1.007 0.000 2.698 111 R HA 0.644 4.961 4.340 -0.038 0.000 0.275 111 R C -1.030 174.996 176.300 -0.457 0.000 1.001 111 R CA -0.312 55.371 56.100 -0.694 0.000 0.896 111 R CB 1.819 31.879 30.300 -0.401 0.000 1.218 111 R HN 0.230 nan 8.270 nan 0.000 0.462 112 G N 1.129 109.792 108.800 -0.229 0.000 2.481 112 G HA2 0.672 4.609 3.960 -0.038 0.000 0.315 112 G HA3 0.672 4.609 3.960 -0.038 0.000 0.315 112 G C -1.701 173.024 174.900 -0.293 0.000 1.231 112 G CA -0.288 44.859 45.100 0.078 0.000 0.968 112 G HN 0.374 nan 8.290 nan 0.000 0.482 113 Y N -0.808 119.679 120.300 0.311 0.000 2.534 113 Y HA 0.628 5.164 4.550 -0.023 0.000 0.345 113 Y C -0.447 175.718 175.900 0.442 0.000 1.031 113 Y CA -0.902 57.383 58.100 0.309 0.000 1.022 113 Y CB 2.995 41.608 38.460 0.255 0.000 1.292 113 Y HN 0.822 nan 8.280 nan 0.000 0.459 114 H N 1.944 121.302 119.070 0.480 0.000 3.222 114 H HA 0.439 4.973 4.556 -0.036 0.000 0.315 114 H C -1.663 173.996 175.328 0.552 0.000 1.116 114 H CA -0.560 55.785 56.048 0.494 0.000 1.511 114 H CB 0.910 30.913 29.762 0.402 0.000 2.059 114 H HN 0.693 nan 8.280 nan 0.000 0.420 115 Q N 3.277 123.152 119.800 0.125 0.000 2.575 115 Q HA 0.403 4.721 4.340 -0.038 0.000 0.290 115 Q C -1.771 174.389 176.000 0.266 0.000 0.963 115 Q CA -1.139 54.859 55.803 0.326 0.000 0.783 115 Q CB 2.281 31.238 28.738 0.363 0.000 1.467 115 Q HN 0.389 nan 8.270 nan 0.000 0.402 116 Y N -0.549 119.911 120.300 0.266 0.000 2.576 116 Y HA 0.847 5.378 4.550 -0.032 0.000 0.346 116 Y C -0.662 175.417 175.900 0.298 0.000 1.018 116 Y CA -0.616 57.648 58.100 0.272 0.000 1.050 116 Y CB 2.825 41.434 38.460 0.248 0.000 1.280 116 Y HN 0.909 nan 8.280 nan 0.000 0.474 117 A N 1.334 124.421 122.820 0.445 0.000 2.449 117 A HA 0.672 4.970 4.320 -0.038 0.000 0.302 117 A C -2.490 175.315 177.584 0.368 0.000 1.048 117 A CA -0.660 51.594 52.037 0.362 0.000 0.708 117 A CB 1.136 20.286 19.000 0.249 0.000 1.274 117 A HN 0.606 nan 8.150 nan 0.000 0.410 118 Y N 1.601 121.998 120.300 0.162 0.000 2.328 118 Y HA 0.420 4.947 4.550 -0.038 0.000 0.336 118 Y C -0.077 175.839 175.900 0.026 0.000 0.960 118 Y CA -0.979 57.152 58.100 0.053 0.000 1.134 118 Y CB 1.009 39.451 38.460 -0.030 0.000 1.166 118 Y HN 0.889 nan 8.280 nan 0.000 0.464 119 D N 4.537 124.734 120.400 -0.339 0.000 2.701 119 D HA -0.194 4.423 4.640 -0.038 0.000 0.235 119 D C 1.171 177.408 176.300 -0.105 0.000 1.155 119 D CA 1.856 55.679 54.000 -0.296 0.000 0.649 119 D CB -1.109 39.404 40.800 -0.477 0.000 1.050 119 D HN 1.224 nan 8.370 nan 0.000 0.425 120 G N -0.182 108.611 108.800 -0.012 0.000 2.162 120 G HA2 -0.369 3.569 3.960 -0.038 0.000 0.260 120 G HA3 -0.369 3.569 3.960 -0.038 0.000 0.260 120 G C 0.268 175.200 174.900 0.054 0.000 0.976 120 G CA 0.829 45.945 45.100 0.026 0.000 0.655 120 G HN 0.641 nan 8.290 nan 0.000 0.533 121 K N 0.893 121.341 120.400 0.080 0.000 2.345 121 K HA 0.408 4.705 4.320 -0.038 0.000 0.255 121 K C -0.496 176.217 176.600 0.189 0.000 0.934 121 K CA -0.931 55.421 56.287 0.110 0.000 0.801 121 K CB 0.888 33.438 32.500 0.083 0.000 1.137 121 K HN 0.028 nan 8.250 nan 0.000 0.424 122 D N 3.576 124.083 120.400 0.179 0.000 2.583 122 D HA -0.123 4.494 4.640 -0.038 0.000 0.232 122 D C 0.032 176.491 176.300 0.266 0.000 1.128 122 D CA 0.829 54.962 54.000 0.223 0.000 0.859 122 D CB 0.562 41.465 40.800 0.173 0.000 1.169 122 D HN 0.562 nan 8.370 nan 0.000 0.481 123 Y N 3.202 123.618 120.300 0.193 0.000 2.439 123 Y HA 0.319 4.846 4.550 -0.039 0.000 0.281 123 Y C 0.408 176.366 175.900 0.096 0.000 1.145 123 Y CA 0.214 58.406 58.100 0.153 0.000 1.252 123 Y CB 0.673 39.224 38.460 0.152 0.000 1.271 123 Y HN 0.425 nan 8.280 nan 0.000 0.516 124 I N 0.480 121.196 120.570 0.243 0.000 2.827 124 I HA 0.660 4.807 4.170 -0.038 0.000 0.298 124 I C -1.858 174.523 176.117 0.439 0.000 1.235 124 I CA -0.976 60.427 61.300 0.172 0.000 1.021 124 I CB 2.094 40.062 38.000 -0.054 0.000 1.259 124 I HN 0.140 nan 8.210 nan 0.000 0.427 125 A N 6.010 129.135 122.820 0.509 0.000 2.455 125 A HA 0.661 4.959 4.320 -0.038 0.000 0.300 125 A C -1.817 176.147 177.584 0.633 0.000 1.040 125 A CA -0.519 51.853 52.037 0.558 0.000 0.697 125 A CB 1.599 20.818 19.000 0.365 0.000 1.265 125 A HN 0.665 nan 8.150 nan 0.000 0.407 126 L N 1.885 123.411 121.223 0.506 0.000 2.360 126 L HA 0.369 4.687 4.340 -0.038 0.000 0.276 126 L C 0.431 177.297 176.870 -0.007 0.000 1.121 126 L CA 0.345 55.144 54.840 -0.068 0.000 0.845 126 L CB 0.115 42.097 42.059 -0.128 0.000 1.143 126 L HN 0.700 nan 8.230 nan 0.000 0.452 127 K N 3.290 123.626 120.400 -0.107 0.000 2.180 127 K HA 0.016 4.313 4.320 -0.038 0.000 0.251 127 K C 0.934 177.500 176.600 -0.056 0.000 1.014 127 K CA 0.026 56.295 56.287 -0.031 0.000 0.913 127 K CB 0.555 33.041 32.500 -0.024 0.000 1.008 127 K HN 0.738 nan 8.250 nan 0.000 0.490 128 E N 1.334 121.518 120.200 -0.027 0.000 2.130 128 E HA -0.260 4.068 4.350 -0.038 0.000 0.196 128 E C 1.068 177.650 176.600 -0.029 0.000 0.998 128 E CA 1.937 58.310 56.400 -0.045 0.000 0.806 128 E CB 0.054 29.738 29.700 -0.026 0.000 0.738 128 E HN 0.623 nan 8.360 nan 0.000 0.459 129 D N 0.372 120.755 120.400 -0.029 0.000 2.378 129 D HA -0.189 4.428 4.640 -0.038 0.000 0.222 129 D C 1.168 177.440 176.300 -0.047 0.000 0.980 129 D CA 0.506 54.493 54.000 -0.022 0.000 0.907 129 D CB -0.407 40.380 40.800 -0.021 0.000 0.899 129 D HN 0.434 nan 8.370 nan 0.000 0.527 130 L N -1.889 119.280 121.223 -0.090 0.000 4.179 130 L HA -0.306 4.011 4.340 -0.038 0.000 0.418 130 L C 1.384 178.142 176.870 -0.187 0.000 1.168 130 L CA 0.597 55.352 54.840 -0.141 0.000 0.972 130 L CB -1.477 40.538 42.059 -0.074 0.000 2.005 130 L HN 0.156 nan 8.230 nan 0.000 0.935 131 R N -0.816 119.577 120.500 -0.178 0.000 2.369 131 R HA 0.163 4.480 4.340 -0.038 0.000 0.210 131 R C 0.916 177.107 176.300 -0.182 0.000 0.881 131 R CA 0.816 56.833 56.100 -0.138 0.000 1.031 131 R CB 0.765 31.032 30.300 -0.056 0.000 1.184 131 R HN 0.511 nan 8.270 nan 0.000 0.581 132 S N -1.481 114.076 115.700 -0.239 0.000 2.751 132 S HA 0.587 5.034 4.470 -0.038 0.000 0.310 132 S C -1.197 173.192 174.600 -0.352 0.000 1.128 132 S CA -0.881 57.215 58.200 -0.173 0.000 0.931 132 S CB 1.288 64.484 63.200 -0.006 0.000 1.177 132 S HN 0.170 nan 8.310 nan 0.000 0.530 133 W N -0.284 121.087 121.300 0.119 0.000 2.915 133 W HA 0.542 5.178 4.660 -0.041 0.000 0.337 133 W C -0.855 175.722 176.519 0.097 0.000 1.102 133 W CA -0.592 56.838 57.345 0.141 0.000 1.224 133 W CB 2.097 31.657 29.460 0.168 0.000 1.416 133 W HN 0.529 nan 8.180 nan 0.000 0.503 134 T N 2.766 117.534 114.554 0.357 0.000 2.781 134 T HA 0.580 4.907 4.350 -0.038 0.000 0.305 134 T C -0.137 174.662 174.700 0.166 0.000 1.001 134 T CA -0.362 61.865 62.100 0.210 0.000 0.950 134 T CB 0.341 69.313 68.868 0.173 0.000 0.955 134 T HN 0.468 nan 8.240 nan 0.000 0.471 135 A N 2.738 125.603 122.820 0.074 0.000 2.260 135 A HA 0.798 5.096 4.320 -0.038 0.000 0.308 135 A C 1.129 178.660 177.584 -0.088 0.000 1.254 135 A CA -0.567 51.426 52.037 -0.073 0.000 0.874 135 A CB 0.425 19.335 19.000 -0.151 0.000 1.153 135 A HN 0.911 nan 8.150 nan 0.000 0.527 136 A N 3.029 125.768 122.820 -0.135 0.000 1.881 136 A HA 0.167 4.464 4.320 -0.038 0.000 0.208 136 A C 0.959 178.495 177.584 -0.079 0.000 1.264 136 A CA 1.620 53.614 52.037 -0.073 0.000 0.629 136 A CB -0.876 18.104 19.000 -0.033 0.000 0.906 136 A HN 0.870 nan 8.150 nan 0.000 0.476 137 D N -2.057 118.289 120.400 -0.091 0.000 2.425 137 D HA 0.289 4.906 4.640 -0.038 0.000 0.274 137 D C 0.826 177.041 176.300 -0.141 0.000 1.242 137 D CA -0.180 53.786 54.000 -0.057 0.000 1.060 137 D CB -0.054 40.781 40.800 0.058 0.000 1.112 137 D HN 0.171 nan 8.370 nan 0.000 0.561 138 M N -0.178 119.347 119.600 -0.126 0.000 2.175 138 M HA 0.073 4.530 4.480 -0.038 0.000 0.264 138 M C 1.794 177.919 176.300 -0.291 0.000 1.063 138 M CA 1.760 56.953 55.300 -0.179 0.000 1.119 138 M CB -0.955 31.561 32.600 -0.140 0.000 1.377 138 M HN 0.527 nan 8.290 nan 0.000 0.415 139 A N -0.243 122.380 122.820 -0.328 0.000 1.902 139 A HA 0.010 4.307 4.320 -0.038 0.000 0.217 139 A C 2.337 179.688 177.584 -0.388 0.000 1.181 139 A CA 2.000 53.767 52.037 -0.451 0.000 0.623 139 A CB -1.443 17.183 19.000 -0.623 0.000 0.818 139 A HN 0.618 nan 8.150 nan 0.000 0.443 140 A N -1.126 121.405 122.820 -0.482 0.000 2.070 140 A HA -0.147 4.150 4.320 -0.038 0.000 0.220 140 A C 1.999 179.223 177.584 -0.600 0.000 1.159 140 A CA 1.585 53.145 52.037 -0.795 0.000 0.656 140 A CB -0.389 18.027 19.000 -0.974 0.000 0.800 140 A HN 0.512 nan 8.150 nan 0.000 0.453 141 Q N -0.228 119.251 119.800 -0.535 0.000 2.124 141 Q HA -0.127 4.191 4.340 -0.038 0.000 0.202 141 Q C 2.126 177.532 176.000 -0.990 0.000 0.977 141 Q CA 2.046 57.415 55.803 -0.723 0.000 0.850 141 Q CB -1.362 27.048 28.738 -0.547 0.000 0.901 141 Q HN 0.683 nan 8.270 nan 0.000 0.429 142 T N 0.984 115.153 114.554 -0.642 0.000 2.652 142 T HA -0.141 4.187 4.350 -0.038 0.000 0.267 142 T C 1.928 176.383 174.700 -0.409 0.000 1.039 142 T CA 2.019 63.839 62.100 -0.467 0.000 1.153 142 T CB -0.509 68.076 68.868 -0.472 0.000 0.863 142 T HN 0.353 nan 8.240 nan 0.000 0.428 143 T N 1.623 115.915 114.554 -0.437 0.000 2.684 143 T HA -0.101 4.226 4.350 -0.038 0.000 0.267 143 T C 1.970 176.167 174.700 -0.838 0.000 1.036 143 T CA 1.398 63.093 62.100 -0.675 0.000 1.148 143 T CB -0.211 68.225 68.868 -0.720 0.000 0.863 143 T HN 0.404 nan 8.240 nan 0.000 0.436 144 K N -0.031 119.960 120.400 -0.681 0.000 2.026 144 K HA -0.197 4.100 4.320 -0.038 0.000 0.208 144 K C 2.301 178.787 176.600 -0.190 0.000 1.048 144 K CA 1.452 57.446 56.287 -0.489 0.000 0.929 144 K CB -0.126 32.198 32.500 -0.294 0.000 0.713 144 K HN 0.383 nan 8.250 nan 0.000 0.439 145 H N 0.678 119.626 119.070 -0.204 0.000 2.353 145 H HA -0.120 4.414 4.556 -0.037 0.000 0.300 145 H C 1.982 177.251 175.328 -0.098 0.000 1.090 145 H CA 1.560 57.537 56.048 -0.119 0.000 1.327 145 H CB -0.292 29.401 29.762 -0.115 0.000 1.383 145 H HN 0.282 nan 8.280 nan 0.000 0.508 146 K N 0.081 120.468 120.400 -0.021 0.000 2.026 146 K HA -0.166 4.132 4.320 -0.038 0.000 0.208 146 K C 1.856 178.533 176.600 0.130 0.000 1.048 146 K CA 1.416 57.709 56.287 0.010 0.000 0.929 146 K CB -0.149 32.315 32.500 -0.060 0.000 0.713 146 K HN 0.169 nan 8.250 nan 0.000 0.439 147 W N 1.883 123.054 121.300 -0.216 0.000 2.402 147 W HA -0.038 4.597 4.660 -0.041 0.000 0.286 147 W C 1.873 178.326 176.519 -0.110 0.000 1.221 147 W CA 0.715 57.912 57.345 -0.248 0.000 1.257 147 W CB -0.530 28.564 29.460 -0.610 0.000 1.120 147 W HN 0.310 nan 8.180 nan 0.000 0.551 148 E N -0.144 120.133 120.200 0.128 0.000 2.046 148 E HA -0.102 4.225 4.350 -0.038 0.000 0.190 148 E C 2.380 178.888 176.600 -0.154 0.000 0.982 148 E CA 1.328 57.778 56.400 0.083 0.000 0.800 148 E CB -0.448 29.319 29.700 0.112 0.000 0.756 148 E HN 0.084 nan 8.360 nan 0.000 0.449 149 A N 1.512 124.286 122.820 -0.076 0.000 1.883 149 A HA -0.127 4.171 4.320 -0.038 0.000 0.217 149 A C 2.312 179.833 177.584 -0.105 0.000 1.186 149 A CA 1.780 53.760 52.037 -0.094 0.000 0.624 149 A CB -0.593 18.407 19.000 0.001 0.000 0.822 149 A HN 0.281 nan 8.150 nan 0.000 0.444 150 A N -2.153 120.659 122.820 -0.013 0.000 2.238 150 A HA 0.164 4.462 4.320 -0.038 0.000 0.208 150 A C 0.602 178.264 177.584 0.131 0.000 1.177 150 A CA 0.559 52.643 52.037 0.079 0.000 0.804 150 A CB -0.656 18.385 19.000 0.067 0.000 0.823 150 A HN 0.658 nan 8.150 nan 0.000 0.482 151 H N -1.835 117.290 119.070 0.090 0.000 2.756 151 H HA -0.131 4.402 4.556 -0.038 0.000 0.315 151 H C 1.044 176.409 175.328 0.062 0.000 1.210 151 H CA 0.534 56.635 56.048 0.088 0.000 1.150 151 H CB -1.979 27.811 29.762 0.046 0.000 1.463 151 H HN 0.300 nan 8.280 nan 0.000 0.427 152 V N -0.170 119.813 119.914 0.116 0.000 2.427 152 V HA -0.235 3.862 4.120 -0.038 0.000 0.248 152 V C 2.625 178.781 176.094 0.103 0.000 1.051 152 V CA 1.930 64.237 62.300 0.012 0.000 1.048 152 V CB -0.505 31.182 31.823 -0.227 0.000 0.666 152 V HN 0.714 nan 8.190 nan 0.000 0.456 153 A N 0.807 123.779 122.820 0.254 0.000 1.883 153 A HA -0.237 4.060 4.320 -0.038 0.000 0.217 153 A C 2.188 179.761 177.584 -0.017 0.000 1.186 153 A CA 1.918 53.991 52.037 0.059 0.000 0.624 153 A CB -0.459 18.515 19.000 -0.043 0.000 0.822 153 A HN 0.647 nan 8.150 nan 0.000 0.444 154 E N 0.227 120.446 120.200 0.032 0.000 2.110 154 E HA -0.267 4.060 4.350 -0.038 0.000 0.193 154 E C 1.961 178.549 176.600 -0.020 0.000 0.988 154 E CA 1.483 57.886 56.400 0.005 0.000 0.804 154 E CB -0.609 29.114 29.700 0.039 0.000 0.745 154 E HN 0.836 nan 8.360 nan 0.000 0.458 155 Q N 0.493 120.280 119.800 -0.022 0.000 2.119 155 Q HA 0.006 4.324 4.340 -0.038 0.000 0.201 155 Q C 2.514 178.471 176.000 -0.071 0.000 0.972 155 Q CA 0.824 56.596 55.803 -0.052 0.000 0.847 155 Q CB -0.063 28.627 28.738 -0.079 0.000 0.903 155 Q HN 0.274 nan 8.270 nan 0.000 0.433 156 L N 0.092 121.256 121.223 -0.099 0.000 2.072 156 L HA -0.132 4.185 4.340 -0.038 0.000 0.205 156 L C 2.647 179.503 176.870 -0.023 0.000 1.079 156 L CA 0.937 55.711 54.840 -0.110 0.000 0.752 156 L CB -0.406 41.540 42.059 -0.188 0.000 0.906 156 L HN 0.197 nan 8.230 nan 0.000 0.436 157 R N 0.495 120.958 120.500 -0.062 0.000 2.096 157 R HA -0.222 4.095 4.340 -0.038 0.000 0.240 157 R C 2.336 178.573 176.300 -0.105 0.000 1.139 157 R CA 1.692 57.735 56.100 -0.095 0.000 0.952 157 R CB -0.278 29.959 30.300 -0.105 0.000 0.854 157 R HN 0.348 nan 8.270 nan 0.000 0.436 158 A N 0.082 122.866 122.820 -0.061 0.000 1.908 158 A HA -0.251 4.046 4.320 -0.038 0.000 0.218 158 A C 2.026 179.603 177.584 -0.013 0.000 1.181 158 A CA 1.625 53.633 52.037 -0.048 0.000 0.627 158 A CB -0.909 18.079 19.000 -0.020 0.000 0.818 158 A HN 0.670 nan 8.150 nan 0.000 0.445 159 Y N 0.462 120.713 120.300 -0.082 0.000 2.133 159 Y HA -0.112 4.413 4.550 -0.041 0.000 0.287 159 Y C 1.944 177.846 175.900 0.003 0.000 1.134 159 Y CA 1.863 59.938 58.100 -0.041 0.000 1.133 159 Y CB -0.401 38.014 38.460 -0.076 0.000 0.987 159 Y HN 0.193 nan 8.280 nan 0.000 0.502 160 L N 0.290 121.494 121.223 -0.033 0.000 2.042 160 L HA -0.220 4.097 4.340 -0.038 0.000 0.210 160 L C 2.239 178.998 176.870 -0.185 0.000 1.076 160 L CA 1.999 56.809 54.840 -0.049 0.000 0.749 160 L CB -0.571 41.587 42.059 0.165 0.000 0.893 160 L HN 0.295 nan 8.230 nan 0.000 0.432 161 E N -0.487 119.472 120.200 -0.402 0.000 2.371 161 E HA -0.014 4.314 4.350 -0.038 0.000 0.194 161 E C 1.736 178.187 176.600 -0.248 0.000 1.012 161 E CA 0.540 56.586 56.400 -0.590 0.000 0.860 161 E CB 0.138 29.402 29.700 -0.726 0.000 0.811 161 E HN 0.558 nan 8.360 nan 0.000 0.502 162 G N 0.532 109.224 108.800 -0.180 0.000 2.601 162 G HA2 -0.084 3.853 3.960 -0.038 0.000 0.214 162 G HA3 -0.084 3.853 3.960 -0.038 0.000 0.214 162 G C 1.334 176.189 174.900 -0.076 0.000 2.067 162 G CA 0.390 45.433 45.100 -0.095 0.000 0.774 162 G HN 0.023 nan 8.290 nan 0.000 0.729 163 T N 0.500 115.019 114.554 -0.058 0.000 2.680 163 T HA -0.296 4.031 4.350 -0.038 0.000 0.268 163 T C 2.280 176.958 174.700 -0.036 0.000 1.033 163 T CA 1.695 63.820 62.100 0.042 0.000 1.152 163 T CB -0.759 68.167 68.868 0.097 0.000 0.859 163 T HN 0.376 nan 8.240 nan 0.000 0.452 164 c N 0.858 119.187 118.600 -0.451 0.000 2.413 164 c HA -0.060 4.488 4.570 -0.038 0.000 0.277 164 c C 2.807 176.897 174.090 0.000 0.000 1.228 164 c CA 0.753 56.916 56.329 -0.277 0.000 1.731 164 c CB -1.233 41.048 42.510 -0.381 0.000 2.042 164 c HN 0.416 nan 8.230 nan 0.000 0.468 165 V N 0.693 120.607 119.914 0.001 0.000 2.427 165 V HA -0.179 3.918 4.120 -0.038 0.000 0.248 165 V C 2.368 178.442 176.094 -0.034 0.000 1.051 165 V CA 2.379 64.700 62.300 0.035 0.000 1.048 165 V CB -0.767 31.123 31.823 0.112 0.000 0.666 165 V HN 0.612 nan 8.190 nan 0.000 0.456 166 E N -1.128 119.054 120.200 -0.031 0.000 2.051 166 E HA -0.257 4.071 4.350 -0.038 0.000 0.192 166 E C 2.010 178.451 176.600 -0.265 0.000 0.991 166 E CA 1.865 58.197 56.400 -0.114 0.000 0.799 166 E CB -0.221 29.432 29.700 -0.078 0.000 0.748 166 E HN 0.710 nan 8.360 nan 0.000 0.449 167 W N 0.530 121.674 121.300 -0.260 0.000 2.467 167 W HA -0.039 4.597 4.660 -0.040 0.000 0.275 167 W C 2.052 178.065 176.519 -0.842 0.000 1.239 167 W CA 0.135 57.161 57.345 -0.532 0.000 1.266 167 W CB -0.354 28.861 29.460 -0.407 0.000 1.112 167 W HN 0.126 nan 8.180 nan 0.000 0.576 168 L N 1.197 122.260 121.223 -0.265 0.000 1.994 168 L HA -0.142 4.175 4.340 -0.038 0.000 0.208 168 L C 2.288 178.920 176.870 -0.398 0.000 1.071 168 L CA 1.936 56.640 54.840 -0.227 0.000 0.745 168 L CB -0.978 41.019 42.059 -0.104 0.000 0.892 168 L HN -0.078 nan 8.230 nan 0.000 0.431 169 R N -0.784 119.473 120.500 -0.404 0.000 2.091 169 R HA -0.187 4.130 4.340 -0.038 0.000 0.238 169 R C 2.485 178.569 176.300 -0.360 0.000 1.136 169 R CA 1.721 57.544 56.100 -0.462 0.000 0.959 169 R CB -0.519 29.661 30.300 -0.200 0.000 0.856 169 R HN 0.401 nan 8.270 nan 0.000 0.437 170 R N 0.135 120.402 120.500 -0.389 0.000 2.083 170 R HA -0.193 4.124 4.340 -0.038 0.000 0.237 170 R C 1.864 178.029 176.300 -0.224 0.000 1.137 170 R CA 1.703 57.586 56.100 -0.362 0.000 0.951 170 R CB -0.245 29.690 30.300 -0.609 0.000 0.851 170 R HN 0.217 nan 8.270 nan 0.000 0.434 171 Y N 1.026 121.175 120.300 -0.252 0.000 2.181 171 Y HA -0.163 4.365 4.550 -0.036 0.000 0.288 171 Y C 2.291 177.811 175.900 -0.633 0.000 1.146 171 Y CA 0.765 58.635 58.100 -0.384 0.000 1.164 171 Y CB -0.816 37.403 38.460 -0.402 0.000 0.982 171 Y HN 0.055 nan 8.280 nan 0.000 0.515 172 L N -0.186 120.778 121.223 -0.431 0.000 2.042 172 L HA -0.256 4.061 4.340 -0.038 0.000 0.210 172 L C 2.300 178.993 176.870 -0.294 0.000 1.076 172 L CA 1.713 56.238 54.840 -0.525 0.000 0.749 172 L CB -0.523 41.018 42.059 -0.864 0.000 0.893 172 L HN 0.257 nan 8.230 nan 0.000 0.432 173 E N -0.054 120.046 120.200 -0.166 0.000 2.028 173 E HA -0.187 4.140 4.350 -0.038 0.000 0.191 173 E C 1.938 178.484 176.600 -0.090 0.000 0.988 173 E CA 1.274 57.645 56.400 -0.047 0.000 0.799 173 E CB -0.186 29.509 29.700 -0.009 0.000 0.755 173 E HN 0.526 nan 8.360 nan 0.000 0.447 174 N N 0.020 118.660 118.700 -0.101 0.000 2.061 174 N HA -0.135 4.582 4.740 -0.038 0.000 0.193 174 N C 1.314 176.776 175.510 -0.080 0.000 1.030 174 N CA 0.990 54.023 53.050 -0.028 0.000 0.856 174 N CB -0.101 38.443 38.487 0.096 0.000 1.023 174 N HN 0.078 nan 8.380 nan 0.000 0.424 175 G N 0.585 109.159 108.800 -0.378 0.000 4.125 175 G HA2 0.070 4.008 3.960 -0.038 0.000 0.301 175 G HA3 0.070 4.008 3.960 -0.038 0.000 0.301 175 G C 0.776 175.437 174.900 -0.399 0.000 1.273 175 G CA -0.418 44.348 45.100 -0.556 0.000 1.095 175 G HN 0.141 nan 8.290 nan 0.000 0.582 176 K N 1.242 121.523 120.400 -0.198 0.000 2.059 176 K HA -0.198 4.100 4.320 -0.038 0.000 0.212 176 K C 2.278 178.843 176.600 -0.058 0.000 1.050 176 K CA 1.925 58.152 56.287 -0.099 0.000 0.927 176 K CB 0.036 32.520 32.500 -0.026 0.000 0.714 176 K HN 0.520 nan 8.250 nan 0.000 0.447 177 E N -0.390 119.786 120.200 -0.039 0.000 2.204 177 E HA -0.163 4.164 4.350 -0.038 0.000 0.195 177 E C 1.810 178.402 176.600 -0.012 0.000 0.990 177 E CA 1.628 58.025 56.400 -0.006 0.000 0.821 177 E CB -0.262 29.445 29.700 0.012 0.000 0.750 177 E HN 0.560 nan 8.360 nan 0.000 0.477 178 T N -0.259 114.264 114.554 -0.052 0.000 2.990 178 T HA 0.067 4.394 4.350 -0.038 0.000 0.237 178 T C 2.233 176.882 174.700 -0.084 0.000 1.009 178 T CA 0.041 62.100 62.100 -0.069 0.000 1.195 178 T CB -0.657 68.209 68.868 -0.003 0.000 0.885 178 T HN 0.070 nan 8.240 nan 0.000 0.424 179 L N 1.006 122.146 121.223 -0.138 0.000 2.079 179 L HA -0.037 4.280 4.340 -0.038 0.000 0.210 179 L C 2.641 179.576 176.870 0.108 0.000 1.081 179 L CA 1.457 56.266 54.840 -0.051 0.000 0.752 179 L CB -0.742 41.131 42.059 -0.310 0.000 0.896 179 L HN 0.416 nan 8.230 nan 0.000 0.433 180 Q N 0.415 120.250 119.800 0.060 0.000 2.247 180 Q HA 0.068 4.385 4.340 -0.038 0.000 0.205 180 Q C 0.383 176.484 176.000 0.167 0.000 0.896 180 Q CA -0.174 55.723 55.803 0.157 0.000 0.950 180 Q CB 0.222 29.038 28.738 0.130 0.000 1.054 180 Q HN 0.493 nan 8.270 nan 0.000 0.482 181 R N 0.474 121.079 120.500 0.174 0.000 2.607 181 R HA 0.529 4.846 4.340 -0.038 0.000 0.261 181 R C -0.620 175.860 176.300 0.299 0.000 1.051 181 R CA -0.242 55.966 56.100 0.180 0.000 1.110 181 R CB 1.121 31.492 30.300 0.117 0.000 1.158 181 R HN -0.107 nan 8.270 nan 0.000 0.543 182 T N -0.917 113.803 114.554 0.276 0.000 3.071 182 T HA 0.294 4.621 4.350 -0.038 0.000 0.311 182 T C -1.393 173.500 174.700 0.323 0.000 1.042 182 T CA -1.084 61.220 62.100 0.340 0.000 1.028 182 T CB 1.649 70.651 68.868 0.224 0.000 1.068 182 T HN 0.523 nan 8.240 nan 0.000 0.451 183 D N 2.386 123.034 120.400 0.414 0.000 2.303 183 D HA 0.566 5.184 4.640 -0.038 0.000 0.236 183 D C 0.246 176.737 176.300 0.318 0.000 1.068 183 D CA -0.222 53.965 54.000 0.312 0.000 0.830 183 D CB 1.794 42.763 40.800 0.282 0.000 1.109 183 D HN 0.927 nan 8.370 nan 0.000 0.496 184 A N 4.099 127.057 122.820 0.229 0.000 2.407 184 A HA 0.446 4.744 4.320 -0.038 0.000 0.248 184 A C -2.126 175.522 177.584 0.106 0.000 1.082 184 A CA -0.958 51.181 52.037 0.170 0.000 0.785 184 A CB -0.001 19.084 19.000 0.142 0.000 1.020 184 A HN 0.337 nan 8.150 nan 0.000 0.489 185 P HA 0.222 nan 4.420 nan 0.000 0.275 185 P C -0.981 176.400 177.300 0.135 0.000 1.228 185 P CA -0.177 62.997 63.100 0.123 0.000 0.786 185 P CB 0.642 32.273 31.700 -0.115 0.000 0.927 186 K N 1.583 122.100 120.400 0.195 0.000 2.264 186 K HA 0.336 4.634 4.320 -0.038 0.000 0.277 186 K C 0.394 177.124 176.600 0.217 0.000 1.067 186 K CA -0.180 56.205 56.287 0.162 0.000 0.900 186 K CB 0.297 32.881 32.500 0.140 0.000 1.124 186 K HN 0.462 nan 8.250 nan 0.000 0.469 187 T N 0.797 115.458 114.554 0.179 0.000 2.929 187 T HA 0.539 4.867 4.350 -0.038 0.000 0.284 187 T C -0.378 174.493 174.700 0.286 0.000 1.014 187 T CA -0.768 61.457 62.100 0.208 0.000 1.051 187 T CB 1.077 70.006 68.868 0.103 0.000 1.028 187 T HN 0.765 nan 8.240 nan 0.000 0.485 188 H N 0.706 119.900 119.070 0.207 0.000 2.987 188 H HA 0.510 5.042 4.556 -0.039 0.000 0.316 188 H C -2.178 173.361 175.328 0.352 0.000 1.380 188 H CA -1.159 55.010 56.048 0.201 0.000 1.160 188 H CB 1.485 31.314 29.762 0.111 0.000 1.865 188 H HN 0.750 nan 8.280 nan 0.000 0.521 189 M N 2.150 121.984 119.600 0.390 0.000 2.464 189 M HA 0.387 4.845 4.480 -0.038 0.000 0.308 189 M C -1.033 175.620 176.300 0.588 0.000 1.127 189 M CA -0.519 55.059 55.300 0.463 0.000 0.913 189 M CB 2.334 35.289 32.600 0.591 0.000 1.689 189 M HN 0.852 nan 8.290 nan 0.000 0.445 190 T N -0.735 114.060 114.554 0.402 0.000 2.863 190 T HA 0.483 4.811 4.350 -0.038 0.000 0.285 190 T C -1.071 173.475 174.700 -0.255 0.000 1.009 190 T CA -0.711 61.489 62.100 0.167 0.000 0.989 190 T CB 1.468 70.450 68.868 0.191 0.000 1.004 190 T HN 0.714 nan 8.240 nan 0.000 0.455 191 H N 1.688 120.357 119.070 -0.669 0.000 2.505 191 H HA 0.402 4.935 4.556 -0.038 0.000 0.338 191 H C -1.196 173.708 175.328 -0.708 0.000 1.057 191 H CA -0.420 55.127 56.048 -0.834 0.000 1.202 191 H CB 1.056 30.102 29.762 -1.194 0.000 1.466 191 H HN 0.847 nan 8.280 nan 0.000 0.499 192 H N 1.831 120.674 119.070 -0.377 0.000 2.689 192 H HA 0.409 4.942 4.556 -0.038 0.000 0.346 192 H C -0.383 174.788 175.328 -0.260 0.000 1.037 192 H CA -0.564 55.356 56.048 -0.213 0.000 1.234 192 H CB 1.675 31.330 29.762 -0.178 0.000 1.572 192 H HN 0.720 nan 8.280 nan 0.000 0.524 193 A N 2.822 125.622 122.820 -0.034 0.000 2.492 193 A HA 0.286 4.583 4.320 -0.038 0.000 0.254 193 A C 0.618 178.153 177.584 -0.082 0.000 1.091 193 A CA -0.206 51.790 52.037 -0.068 0.000 0.768 193 A CB 0.115 19.108 19.000 -0.011 0.000 1.028 193 A HN 0.623 nan 8.150 nan 0.000 0.498 194 V N 2.576 122.410 119.914 -0.134 0.000 2.502 194 V HA 0.020 4.118 4.120 -0.038 0.000 0.234 194 V C 1.747 177.775 176.094 -0.110 0.000 1.072 194 V CA 1.887 64.106 62.300 -0.135 0.000 1.094 194 V CB -0.460 31.249 31.823 -0.190 0.000 0.761 194 V HN 1.044 nan 8.190 nan 0.000 0.489 195 S N 0.720 116.332 115.700 -0.147 0.000 3.831 195 S HA 0.166 4.613 4.470 -0.038 0.000 0.222 195 S C 0.799 175.385 174.600 -0.023 0.000 1.036 195 S CA 0.266 58.416 58.200 -0.082 0.000 1.519 195 S CB 0.175 63.300 63.200 -0.125 0.000 1.039 195 S HN 0.557 nan 8.310 nan 0.000 0.690 196 D N 0.046 120.503 120.400 0.095 0.000 2.407 196 D HA 0.009 4.626 4.640 -0.038 0.000 0.208 196 D C 0.743 177.147 176.300 0.173 0.000 1.083 196 D CA 0.375 54.452 54.000 0.128 0.000 0.844 196 D CB -0.264 40.625 40.800 0.148 0.000 0.967 196 D HN 0.832 nan 8.370 nan 0.000 0.506 197 H N -0.979 118.077 119.070 -0.024 0.000 3.124 197 H HA 0.459 4.993 4.556 -0.037 0.000 0.250 197 H C -0.654 174.648 175.328 -0.045 0.000 1.184 197 H CA -0.378 55.656 56.048 -0.024 0.000 1.013 197 H CB 0.150 29.902 29.762 -0.017 0.000 1.891 197 H HN 0.018 nan 8.280 nan 0.000 0.687 198 E N 0.791 120.762 120.200 -0.381 0.000 2.343 198 E HA 0.732 5.059 4.350 -0.038 0.000 0.278 198 E C -1.383 175.041 176.600 -0.294 0.000 0.910 198 E CA -0.990 55.190 56.400 -0.367 0.000 0.757 198 E CB 2.948 32.361 29.700 -0.478 0.000 1.218 198 E HN 0.382 nan 8.360 nan 0.000 0.435 199 A N 1.356 123.970 122.820 -0.344 0.000 2.572 199 A HA 0.658 4.955 4.320 -0.038 0.000 0.295 199 A C -0.863 176.403 177.584 -0.530 0.000 1.072 199 A CA -0.672 51.095 52.037 -0.451 0.000 0.691 199 A CB 1.901 20.515 19.000 -0.644 0.000 1.291 199 A HN 0.389 nan 8.150 nan 0.000 0.404 200 T N 1.820 116.086 114.554 -0.481 0.000 2.767 200 T HA 0.520 4.848 4.350 -0.038 0.000 0.288 200 T C -0.658 173.737 174.700 -0.509 0.000 0.963 200 T CA 0.066 61.913 62.100 -0.421 0.000 1.019 200 T CB 0.327 69.045 68.868 -0.249 0.000 0.923 200 T HN 0.358 nan 8.240 nan 0.000 0.468 201 L N 3.813 124.700 121.223 -0.559 0.000 2.280 201 L HA 0.530 4.847 4.340 -0.038 0.000 0.287 201 L C 0.216 176.968 176.870 -0.197 0.000 1.023 201 L CA -0.271 54.288 54.840 -0.469 0.000 0.819 201 L CB 1.177 42.836 42.059 -0.666 0.000 1.212 201 L HN 0.473 nan 8.230 nan 0.000 0.420 202 R N 2.890 123.399 120.500 0.015 0.000 2.437 202 R HA 0.541 4.858 4.340 -0.038 0.000 0.310 202 R C -1.317 175.095 176.300 0.186 0.000 0.955 202 R CA -0.408 55.714 56.100 0.036 0.000 0.851 202 R CB 1.336 31.444 30.300 -0.320 0.000 1.161 202 R HN 0.678 nan 8.270 nan 0.000 0.446 203 c N 6.572 125.310 118.600 0.230 0.000 2.255 203 c HA 0.545 5.092 4.570 -0.038 0.000 0.326 203 c C -0.963 173.080 174.090 -0.079 0.000 1.258 203 c CA -0.649 55.708 56.329 0.046 0.000 1.676 203 c CB -0.655 41.687 42.510 -0.280 0.000 2.314 203 c HN 0.880 nan 8.230 nan 0.000 0.509 204 W N 4.075 125.325 121.300 -0.082 0.000 2.512 204 W HA 0.606 5.240 4.660 -0.044 0.000 0.335 204 W C 0.026 176.585 176.519 0.066 0.000 1.088 204 W CA -0.465 56.870 57.345 -0.017 0.000 1.236 204 W CB 1.270 30.567 29.460 -0.272 0.000 1.307 204 W HN 0.858 nan 8.180 nan 0.000 0.567 205 A N 4.279 127.377 122.820 0.463 0.000 2.375 205 A HA 0.800 5.097 4.320 -0.038 0.000 0.291 205 A C -1.394 176.599 177.584 0.683 0.000 1.160 205 A CA -0.555 51.719 52.037 0.395 0.000 0.747 205 A CB 0.346 19.421 19.000 0.126 0.000 1.170 205 A HN 0.673 nan 8.150 nan 0.000 0.458 206 L N 1.110 122.655 121.223 0.537 0.000 2.341 206 L HA 0.629 4.946 4.340 -0.038 0.000 0.267 206 L C 0.937 177.960 176.870 0.255 0.000 1.009 206 L CA -0.878 54.185 54.840 0.372 0.000 0.819 206 L CB 1.997 44.213 42.059 0.263 0.000 1.323 206 L HN 0.824 nan 8.230 nan 0.000 0.425 207 S N 1.480 117.197 115.700 0.028 0.000 3.706 207 S HA -0.200 4.247 4.470 -0.038 0.000 0.363 207 S C -0.413 174.232 174.600 0.075 0.000 0.999 207 S CA 0.640 58.836 58.200 -0.006 0.000 1.143 207 S CB -1.177 62.052 63.200 0.047 0.000 0.902 207 S HN 0.490 nan 8.310 nan 0.000 0.476 208 F N -0.391 119.630 119.950 0.118 0.000 2.523 208 F HA 0.861 5.366 4.527 -0.036 0.000 0.329 208 F C -0.611 175.404 175.800 0.359 0.000 1.061 208 F CA -1.540 56.514 58.000 0.090 0.000 0.967 208 F CB 0.763 39.591 39.000 -0.287 0.000 1.218 208 F HN 0.116 nan 8.300 nan 0.000 0.480 209 Y N 2.747 123.360 120.300 0.521 0.000 2.482 209 Y HA 0.521 5.040 4.550 -0.053 0.000 0.334 209 Y C -2.955 173.280 175.900 0.560 0.000 1.091 209 Y CA -2.331 56.089 58.100 0.533 0.000 1.027 209 Y CB 2.556 41.213 38.460 0.329 0.000 1.306 209 Y HN 0.538 nan 8.280 nan 0.000 0.446 210 P HA 0.189 nan 4.420 nan 0.000 0.279 210 P C -0.131 177.174 177.300 0.009 0.000 1.282 210 P CA 0.350 63.038 63.100 -0.686 0.000 0.788 210 P CB 1.086 32.419 31.700 -0.613 0.000 1.139 211 A N -0.856 121.786 122.820 -0.298 0.000 2.070 211 A HA -0.125 4.172 4.320 -0.038 0.000 0.220 211 A C 1.168 178.713 177.584 -0.066 0.000 1.159 211 A CA 1.165 52.944 52.037 -0.429 0.000 0.656 211 A CB -1.081 17.200 19.000 -1.198 0.000 0.800 211 A HN 0.568 nan 8.150 nan 0.000 0.453 212 E N -0.236 119.907 120.200 -0.094 0.000 2.415 212 E HA 0.472 4.799 4.350 -0.038 0.000 0.263 212 E C -0.618 175.976 176.600 -0.010 0.000 0.995 212 E CA 0.383 56.733 56.400 -0.085 0.000 0.915 212 E CB 0.124 29.741 29.700 -0.139 0.000 0.951 212 E HN 0.394 nan 8.360 nan 0.000 0.449 213 I N 2.479 123.024 120.570 -0.041 0.000 2.800 213 I HA 0.227 4.375 4.170 -0.038 0.000 0.294 213 I C -1.396 174.670 176.117 -0.085 0.000 1.538 213 I CA -0.277 60.983 61.300 -0.067 0.000 1.010 213 I CB 2.187 40.024 38.000 -0.271 0.000 1.381 213 I HN 0.408 nan 8.210 nan 0.000 0.462 214 T N 6.796 121.302 114.554 -0.080 0.000 2.833 214 T HA 0.531 4.858 4.350 -0.038 0.000 0.297 214 T C -1.015 173.644 174.700 -0.068 0.000 1.015 214 T CA -0.258 61.804 62.100 -0.063 0.000 0.963 214 T CB 1.044 69.884 68.868 -0.046 0.000 0.955 214 T HN 0.262 nan 8.240 nan 0.000 0.449 215 L N 4.880 126.062 121.223 -0.067 0.000 2.316 215 L HA 0.702 5.019 4.340 -0.038 0.000 0.280 215 L C 0.081 176.925 176.870 -0.044 0.000 1.006 215 L CA 0.042 54.835 54.840 -0.078 0.000 0.836 215 L CB 1.190 43.201 42.059 -0.080 0.000 1.221 215 L HN 0.825 nan 8.230 nan 0.000 0.418 216 T N -0.310 114.216 114.554 -0.047 0.000 2.903 216 T HA 0.607 4.934 4.350 -0.038 0.000 0.299 216 T C -0.962 173.768 174.700 0.049 0.000 1.093 216 T CA -0.702 61.415 62.100 0.030 0.000 1.002 216 T CB 0.969 69.854 68.868 0.029 0.000 1.127 216 T HN 0.404 nan 8.240 nan 0.000 0.488 217 W N 0.580 121.961 121.300 0.134 0.000 2.578 217 W HA 0.671 5.308 4.660 -0.039 0.000 0.346 217 W C 0.105 176.723 176.519 0.164 0.000 1.075 217 W CA -0.570 56.893 57.345 0.196 0.000 1.233 217 W CB 1.945 31.520 29.460 0.193 0.000 1.358 217 W HN 0.700 nan 8.180 nan 0.000 0.574 218 Q N 1.691 121.815 119.800 0.541 0.000 2.421 218 Q HA 0.497 4.814 4.340 -0.038 0.000 0.280 218 Q C -1.143 174.929 176.000 0.120 0.000 1.085 218 Q CA -1.341 54.615 55.803 0.256 0.000 0.807 218 Q CB 3.263 32.108 28.738 0.180 0.000 1.405 218 Q HN 0.388 nan 8.270 nan 0.000 0.419 219 R N 1.309 121.740 120.500 -0.114 0.000 2.476 219 R HA 0.211 4.529 4.340 -0.038 0.000 0.305 219 R C -1.097 175.093 176.300 -0.184 0.000 0.965 219 R CA -0.192 55.653 56.100 -0.426 0.000 0.867 219 R CB 0.716 30.637 30.300 -0.633 0.000 1.176 219 R HN 0.652 nan 8.270 nan 0.000 0.447 220 D N 3.379 123.704 120.400 -0.125 0.000 2.811 220 D HA -0.185 4.432 4.640 -0.038 0.000 0.231 220 D C 0.691 176.982 176.300 -0.015 0.000 1.157 220 D CA 2.025 55.996 54.000 -0.048 0.000 0.716 220 D CB -1.031 39.735 40.800 -0.057 0.000 1.077 220 D HN 1.063 nan 8.370 nan 0.000 0.428 221 G N -0.491 108.317 108.800 0.014 0.000 2.179 221 G HA2 -0.343 3.594 3.960 -0.038 0.000 0.257 221 G HA3 -0.343 3.594 3.960 -0.038 0.000 0.257 221 G C -0.022 174.871 174.900 -0.012 0.000 1.010 221 G CA 0.740 45.855 45.100 0.024 0.000 0.736 221 G HN 0.536 nan 8.290 nan 0.000 0.513 222 E N 0.364 120.550 120.200 -0.022 0.000 2.214 222 E HA 0.522 4.849 4.350 -0.038 0.000 0.274 222 E C -0.384 176.208 176.600 -0.014 0.000 0.977 222 E CA -1.034 55.350 56.400 -0.025 0.000 0.827 222 E CB 1.108 30.788 29.700 -0.032 0.000 1.130 222 E HN 0.230 nan 8.360 nan 0.000 0.394 223 D N 1.490 121.883 120.400 -0.012 0.000 2.419 223 D HA -0.028 4.589 4.640 -0.038 0.000 0.236 223 D C 0.234 176.554 176.300 0.033 0.000 1.165 223 D CA 0.701 54.705 54.000 0.007 0.000 0.882 223 D CB 0.520 41.319 40.800 -0.001 0.000 1.201 223 D HN 0.248 nan 8.370 nan 0.000 0.443 224 Q N 0.443 120.287 119.800 0.073 0.000 2.038 224 Q HA 0.066 4.383 4.340 -0.038 0.000 0.240 224 Q C 0.862 176.921 176.000 0.098 0.000 0.831 224 Q CA 0.026 55.886 55.803 0.096 0.000 1.068 224 Q CB 0.561 29.398 28.738 0.165 0.000 1.241 224 Q HN 0.572 nan 8.270 nan 0.000 0.435 225 T N -0.387 114.210 114.554 0.071 0.000 2.624 225 T HA -0.261 4.066 4.350 -0.038 0.000 0.268 225 T C 1.664 176.393 174.700 0.048 0.000 1.041 225 T CA 1.537 63.672 62.100 0.059 0.000 1.159 225 T CB -0.062 68.826 68.868 0.033 0.000 0.863 225 T HN 0.314 nan 8.240 nan 0.000 0.434 226 Q N 1.100 120.920 119.800 0.034 0.000 2.364 226 Q HA -0.069 4.248 4.340 -0.038 0.000 0.207 226 Q C 0.959 176.974 176.000 0.025 0.000 0.970 226 Q CA 1.328 57.146 55.803 0.024 0.000 0.888 226 Q CB -0.202 28.546 28.738 0.017 0.000 0.951 226 Q HN 0.717 nan 8.270 nan 0.000 0.469 227 D N -0.781 119.641 120.400 0.037 0.000 2.395 227 D HA 0.034 4.652 4.640 -0.038 0.000 0.213 227 D C -0.515 175.800 176.300 0.025 0.000 1.110 227 D CA 0.179 54.196 54.000 0.027 0.000 0.835 227 D CB 0.757 41.578 40.800 0.035 0.000 0.965 227 D HN -0.093 nan 8.370 nan 0.000 0.505 228 T N 0.711 115.300 114.554 0.057 0.000 2.758 228 T HA 0.215 4.543 4.350 -0.038 0.000 0.285 228 T C -0.310 174.441 174.700 0.085 0.000 0.981 228 T CA -0.707 61.447 62.100 0.090 0.000 0.965 228 T CB 1.844 70.823 68.868 0.185 0.000 0.927 228 T HN 0.035 nan 8.240 nan 0.000 0.448 229 E N 3.194 123.455 120.200 0.102 0.000 2.223 229 E HA 0.400 4.727 4.350 -0.038 0.000 0.282 229 E C -1.118 175.554 176.600 0.119 0.000 1.046 229 E CA -0.679 55.785 56.400 0.107 0.000 0.857 229 E CB 0.452 30.256 29.700 0.174 0.000 1.055 229 E HN 0.386 nan 8.360 nan 0.000 0.409 230 L N 6.903 128.111 121.223 -0.024 0.000 2.372 230 L HA 0.319 4.636 4.340 -0.038 0.000 0.273 230 L C -0.781 175.912 176.870 -0.295 0.000 0.989 230 L CA -0.845 53.929 54.840 -0.110 0.000 0.841 230 L CB 1.443 43.481 42.059 -0.034 0.000 1.225 230 L HN 0.496 nan 8.230 nan 0.000 0.414 231 V N 1.359 120.908 119.914 -0.608 0.000 3.264 231 V HA 0.430 4.527 4.120 -0.038 0.000 0.304 231 V C 0.346 176.237 176.094 -0.339 0.000 1.086 231 V CA -0.659 61.280 62.300 -0.602 0.000 1.090 231 V CB 0.978 32.199 31.823 -1.002 0.000 1.112 231 V HN 0.911 nan 8.190 nan 0.000 0.472 232 E N 0.847 120.898 120.200 -0.249 0.000 2.316 232 E HA 0.194 4.521 4.350 -0.038 0.000 0.275 232 E C -0.186 176.353 176.600 -0.101 0.000 1.029 232 E CA -0.414 55.901 56.400 -0.143 0.000 0.871 232 E CB 0.689 30.324 29.700 -0.110 0.000 1.022 232 E HN 0.895 nan 8.360 nan 0.000 0.418 233 T N 5.314 119.843 114.554 -0.042 0.000 2.905 233 T HA -0.001 4.326 4.350 -0.038 0.000 0.299 233 T C 0.141 174.889 174.700 0.080 0.000 1.024 233 T CA 0.384 62.517 62.100 0.055 0.000 1.151 233 T CB 0.000 68.898 68.868 0.049 0.000 0.987 233 T HN 0.446 nan 8.240 nan 0.000 0.535 234 R N 3.486 124.076 120.500 0.150 0.000 2.803 234 R HA 0.611 4.928 4.340 -0.038 0.000 0.276 234 R C -3.202 173.242 176.300 0.240 0.000 0.978 234 R CA -2.546 53.650 56.100 0.160 0.000 0.939 234 R CB 1.431 31.783 30.300 0.087 0.000 1.179 234 R HN 0.262 nan 8.270 nan 0.000 0.472 235 P HA 0.104 nan 4.420 nan 0.000 0.287 235 P C -0.011 177.239 177.300 -0.083 0.000 1.281 235 P CA -0.191 62.897 63.100 -0.020 0.000 0.781 235 P CB 1.753 33.458 31.700 0.009 0.000 0.903 236 A N 3.687 126.399 122.820 -0.179 0.000 2.067 236 A HA 0.191 4.488 4.320 -0.038 0.000 0.219 236 A C 1.718 179.242 177.584 -0.099 0.000 1.158 236 A CA 1.603 53.575 52.037 -0.109 0.000 0.661 236 A CB -1.297 17.624 19.000 -0.132 0.000 0.801 236 A HN 0.691 nan 8.150 nan 0.000 0.452 237 G N -0.372 108.343 108.800 -0.141 0.000 2.195 237 G HA2 -0.243 3.694 3.960 -0.038 0.000 0.224 237 G HA3 -0.243 3.694 3.960 -0.038 0.000 0.224 237 G C 0.285 175.119 174.900 -0.110 0.000 0.990 237 G CA 0.786 45.824 45.100 -0.103 0.000 0.639 237 G HN 0.862 nan 8.290 nan 0.000 0.514 238 D N -0.318 120.002 120.400 -0.134 0.000 2.462 238 D HA 0.458 5.075 4.640 -0.038 0.000 0.221 238 D C 1.636 177.851 176.300 -0.141 0.000 1.173 238 D CA 0.521 54.453 54.000 -0.114 0.000 0.831 238 D CB -0.210 40.536 40.800 -0.091 0.000 1.001 238 D HN 1.544 nan 8.370 nan 0.000 0.499 239 G N 0.120 108.799 108.800 -0.201 0.000 2.232 239 G HA2 -0.253 3.685 3.960 -0.038 0.000 0.226 239 G HA3 -0.253 3.685 3.960 -0.038 0.000 0.226 239 G C 0.546 175.252 174.900 -0.324 0.000 0.996 239 G CA 0.306 45.277 45.100 -0.215 0.000 0.626 239 G HN 0.796 nan 8.290 nan 0.000 0.509 240 T N -1.134 113.203 114.554 -0.362 0.000 2.923 240 T HA 0.801 5.129 4.350 -0.038 0.000 0.281 240 T C -0.069 174.154 174.700 -0.795 0.000 0.995 240 T CA -0.662 61.204 62.100 -0.390 0.000 0.985 240 T CB 2.040 70.799 68.868 -0.181 0.000 1.114 240 T HN 0.407 nan 8.240 nan 0.000 0.548 241 F N -0.409 119.276 119.950 -0.443 0.000 2.618 241 F HA 0.652 5.105 4.527 -0.124 0.000 0.332 241 F C 0.428 175.694 175.800 -0.889 0.000 1.061 241 F CA -1.038 56.618 58.000 -0.573 0.000 0.974 241 F CB 2.204 40.924 39.000 -0.467 0.000 1.310 241 F HN 0.568 nan 8.300 nan 0.000 0.491 242 Q N 0.633 120.354 119.800 -0.132 0.000 2.456 242 Q HA 0.658 4.975 4.340 -0.038 0.000 0.283 242 Q C -1.501 174.729 176.000 0.384 0.000 1.084 242 Q CA -1.332 54.572 55.803 0.169 0.000 0.801 242 Q CB 3.750 32.641 28.738 0.254 0.000 1.434 242 Q HN 0.530 nan 8.270 nan 0.000 0.419 243 K N 1.221 121.905 120.400 0.473 0.000 2.598 243 K HA 0.399 4.696 4.320 -0.038 0.000 0.271 243 K C -2.105 174.604 176.600 0.181 0.000 0.947 243 K CA -0.570 55.855 56.287 0.230 0.000 0.854 243 K CB 1.679 34.322 32.500 0.238 0.000 1.401 243 K HN 0.771 nan 8.250 nan 0.000 0.415 244 W N 1.380 122.584 121.300 -0.161 0.000 3.107 244 W HA 0.832 5.476 4.660 -0.027 0.000 0.331 244 W C -1.900 174.484 176.519 -0.224 0.000 1.204 244 W CA -1.081 56.028 57.345 -0.393 0.000 1.184 244 W CB 1.519 30.324 29.460 -1.092 0.000 1.421 244 W HN 0.684 nan 8.180 nan 0.000 0.544 245 A N 1.607 124.645 122.820 0.365 0.000 2.422 245 A HA 0.896 5.193 4.320 -0.038 0.000 0.302 245 A C -1.409 176.538 177.584 0.605 0.000 1.041 245 A CA -0.516 51.778 52.037 0.429 0.000 0.708 245 A CB 1.384 20.547 19.000 0.270 0.000 1.257 245 A HN 1.337 nan 8.150 nan 0.000 0.414 246 A N 1.055 124.150 122.820 0.458 0.000 2.454 246 A HA 0.864 5.161 4.320 -0.038 0.000 0.302 246 A C -0.600 176.874 177.584 -0.183 0.000 1.079 246 A CA -0.220 51.887 52.037 0.117 0.000 0.731 246 A CB 1.546 20.505 19.000 -0.068 0.000 1.299 246 A HN 2.173 nan 8.150 nan 0.000 0.413 247 V N -0.716 118.853 119.914 -0.574 0.000 2.789 247 V HA 0.768 4.865 4.120 -0.038 0.000 0.311 247 V C -0.536 175.223 176.094 -0.557 0.000 1.073 247 V CA -0.861 61.085 62.300 -0.591 0.000 0.921 247 V CB 1.331 32.634 31.823 -0.868 0.000 1.009 247 V HN 0.671 nan 8.190 nan 0.000 0.426 248 V N 4.377 124.058 119.914 -0.388 0.000 2.368 248 V HA 0.367 4.464 4.120 -0.038 0.000 0.266 248 V C 0.171 176.024 176.094 -0.401 0.000 1.045 248 V CA -0.225 61.858 62.300 -0.361 0.000 0.899 248 V CB 1.218 32.898 31.823 -0.238 0.000 1.006 248 V HN 0.741 nan 8.190 nan 0.000 0.470 249 V N 8.364 127.972 119.914 -0.511 0.000 2.427 249 V HA 0.355 4.452 4.120 -0.038 0.000 0.286 249 V C -2.285 173.653 176.094 -0.261 0.000 1.034 249 V CA -2.103 59.897 62.300 -0.500 0.000 0.893 249 V CB 1.881 33.264 31.823 -0.733 0.000 0.982 249 V HN 0.709 nan 8.190 nan 0.000 0.452 250 P HA 0.176 nan 4.420 nan 0.000 0.276 250 P C -0.148 177.144 177.300 -0.013 0.000 1.243 250 P CA 0.021 63.100 63.100 -0.036 0.000 0.768 250 P CB 0.467 32.194 31.700 0.045 0.000 0.856 251 S N 2.793 118.486 115.700 -0.012 0.000 2.593 251 S HA 0.219 4.666 4.470 -0.038 0.000 0.300 251 S C 1.661 176.295 174.600 0.057 0.000 1.267 251 S CA 1.366 59.581 58.200 0.024 0.000 1.065 251 S CB -0.621 62.603 63.200 0.040 0.000 0.807 251 S HN 0.918 nan 8.310 nan 0.000 0.499 252 G N 2.682 111.524 108.800 0.070 0.000 2.213 252 G HA2 -0.244 3.693 3.960 -0.038 0.000 0.236 252 G HA3 -0.244 3.693 3.960 -0.038 0.000 0.236 252 G C 0.404 175.366 174.900 0.103 0.000 0.991 252 G CA 0.285 45.434 45.100 0.081 0.000 0.629 252 G HN 0.658 nan 8.290 nan 0.000 0.517 253 Q N -0.207 119.665 119.800 0.119 0.000 2.247 253 Q HA 0.291 4.608 4.340 -0.038 0.000 0.204 253 Q C 1.781 177.946 176.000 0.275 0.000 0.872 253 Q CA 0.249 56.165 55.803 0.188 0.000 0.951 253 Q CB 0.292 29.168 28.738 0.230 0.000 1.099 253 Q HN 0.574 nan 8.270 nan 0.000 0.501 254 E N 1.430 121.749 120.200 0.199 0.000 2.049 254 E HA -0.293 4.034 4.350 -0.038 0.000 0.198 254 E C 1.745 178.558 176.600 0.355 0.000 1.007 254 E CA 2.008 58.551 56.400 0.238 0.000 0.809 254 E CB -0.103 29.759 29.700 0.270 0.000 0.749 254 E HN 0.416 nan 8.360 nan 0.000 0.450 255 Q N 0.481 120.449 119.800 0.280 0.000 2.325 255 Q HA -0.164 4.153 4.340 -0.038 0.000 0.211 255 Q C 1.635 177.765 176.000 0.217 0.000 0.988 255 Q CA 1.586 57.527 55.803 0.230 0.000 0.887 255 Q CB -0.340 28.491 28.738 0.156 0.000 0.915 255 Q HN 0.199 nan 8.270 nan 0.000 0.440 256 R N -0.733 119.906 120.500 0.232 0.000 2.236 256 R HA 0.054 4.371 4.340 -0.038 0.000 0.208 256 R C -0.200 176.117 176.300 0.028 0.000 1.036 256 R CA 0.344 56.492 56.100 0.080 0.000 1.001 256 R CB 0.079 30.348 30.300 -0.052 0.000 0.896 256 R HN 0.272 nan 8.270 nan 0.000 0.464 257 Y N 0.782 121.190 120.300 0.180 0.000 2.323 257 Y HA 0.220 4.746 4.550 -0.038 0.000 0.331 257 Y C 0.576 176.733 175.900 0.428 0.000 1.092 257 Y CA -0.772 57.502 58.100 0.291 0.000 1.150 257 Y CB 1.669 40.239 38.460 0.184 0.000 1.200 257 Y HN -0.119 nan 8.280 nan 0.000 0.472 258 T N -0.691 114.219 114.554 0.593 0.000 2.861 258 T HA 0.460 4.787 4.350 -0.038 0.000 0.287 258 T C -0.890 173.912 174.700 0.169 0.000 1.003 258 T CA -0.862 61.426 62.100 0.314 0.000 0.977 258 T CB 0.994 69.941 68.868 0.131 0.000 0.996 258 T HN 0.801 nan 8.240 nan 0.000 0.448 259 c N 4.411 122.778 118.600 -0.388 0.000 2.341 259 c HA 0.593 5.140 4.570 -0.038 0.000 0.338 259 c C -0.272 173.515 174.090 -0.506 0.000 1.257 259 c CA -0.356 55.501 56.329 -0.788 0.000 1.883 259 c CB -0.633 41.104 42.510 -1.288 0.000 2.334 259 c HN 1.003 nan 8.230 nan 0.000 0.524 260 H N 4.037 122.942 119.070 -0.274 0.000 2.489 260 H HA 0.537 5.070 4.556 -0.039 0.000 0.343 260 H C -0.881 174.356 175.328 -0.151 0.000 1.086 260 H CA -0.403 55.555 56.048 -0.150 0.000 1.198 260 H CB 1.860 31.572 29.762 -0.083 0.000 1.490 260 H HN 0.529 nan 8.280 nan 0.000 0.504 261 V N 3.656 123.545 119.914 -0.043 0.000 2.444 261 V HA 0.218 4.316 4.120 -0.038 0.000 0.294 261 V C -0.178 175.902 176.094 -0.025 0.000 1.022 261 V CA -0.721 61.542 62.300 -0.062 0.000 0.850 261 V CB 1.925 33.696 31.823 -0.087 0.000 0.992 261 V HN 0.720 nan 8.190 nan 0.000 0.426 262 Q N 2.594 122.378 119.800 -0.026 0.000 2.340 262 Q HA 0.692 5.009 4.340 -0.038 0.000 0.268 262 Q C -1.379 174.633 176.000 0.021 0.000 1.031 262 Q CA -0.618 55.182 55.803 -0.005 0.000 0.804 262 Q CB 2.201 30.929 28.738 -0.017 0.000 1.286 262 Q HN 0.902 nan 8.270 nan 0.000 0.448 263 H N 0.173 119.190 119.070 -0.088 0.000 3.094 263 H HA 0.065 4.596 4.556 -0.043 0.000 0.346 263 H C -0.090 175.214 175.328 -0.041 0.000 1.238 263 H CA -0.357 55.633 56.048 -0.097 0.000 1.209 263 H CB 1.528 31.206 29.762 -0.139 0.000 1.911 263 H HN 0.732 nan 8.280 nan 0.000 0.540 264 E N 2.267 122.116 120.200 -0.585 0.000 2.130 264 E HA -0.128 4.199 4.350 -0.038 0.000 0.196 264 E C 1.397 177.954 176.600 -0.073 0.000 0.998 264 E CA 1.506 57.724 56.400 -0.303 0.000 0.806 264 E CB -0.286 29.204 29.700 -0.350 0.000 0.738 264 E HN 0.784 nan 8.360 nan 0.000 0.459 265 G N 0.322 109.187 108.800 0.109 0.000 2.920 265 G HA2 0.070 4.007 3.960 -0.038 0.000 0.208 265 G HA3 0.070 4.007 3.960 -0.038 0.000 0.208 265 G C 0.468 175.480 174.900 0.187 0.000 1.159 265 G CA -0.271 44.972 45.100 0.239 0.000 0.784 265 G HN 0.058 nan 8.290 nan 0.000 0.535 266 L N 1.262 122.577 121.223 0.154 0.000 2.312 266 L HA 0.276 4.593 4.340 -0.038 0.000 0.281 266 L C -0.704 176.201 176.870 0.058 0.000 1.070 266 L CA -1.793 53.105 54.840 0.097 0.000 0.805 266 L CB 2.168 44.277 42.059 0.083 0.000 1.174 266 L HN -0.033 nan 8.230 nan 0.000 0.434 267 P HA -0.073 nan 4.420 nan 0.000 0.222 267 P C -0.602 176.712 177.300 0.023 0.000 1.153 267 P CA 0.999 64.118 63.100 0.033 0.000 0.798 267 P CB 0.262 31.980 31.700 0.031 0.000 0.796 268 K N -1.376 119.039 120.400 0.024 0.000 2.546 268 K HA 0.632 4.929 4.320 -0.038 0.000 0.264 268 K C -3.385 173.226 176.600 0.019 0.000 0.937 268 K CA -2.320 53.978 56.287 0.018 0.000 0.833 268 K CB 0.904 33.413 32.500 0.014 0.000 1.378 268 K HN -0.341 nan 8.250 nan 0.000 0.432 269 P HA 0.129 nan 4.420 nan 0.000 0.272 269 P C -0.837 176.466 177.300 0.005 0.000 1.223 269 P CA -0.373 62.738 63.100 0.018 0.000 0.784 269 P CB 0.481 32.200 31.700 0.031 0.000 0.923 270 L N 1.543 122.757 121.223 -0.016 0.000 2.379 270 L HA 0.459 4.776 4.340 -0.038 0.000 0.269 270 L C 0.363 177.157 176.870 -0.126 0.000 1.084 270 L CA -0.095 54.714 54.840 -0.053 0.000 0.802 270 L CB 1.116 43.143 42.059 -0.053 0.000 1.175 270 L HN 0.285 nan 8.230 nan 0.000 0.448 271 T N 3.587 118.039 114.554 -0.169 0.000 2.906 271 T HA 0.520 4.847 4.350 -0.038 0.000 0.302 271 T C -0.332 174.239 174.700 -0.214 0.000 1.002 271 T CA -0.434 61.467 62.100 -0.332 0.000 0.988 271 T CB 0.757 69.472 68.868 -0.255 0.000 0.972 271 T HN 0.250 nan 8.240 nan 0.000 0.447 272 L N 2.916 123.992 121.223 -0.244 0.000 2.344 272 L HA 0.854 5.171 4.340 -0.038 0.000 0.272 272 L C 0.071 176.920 176.870 -0.036 0.000 1.035 272 L CA -1.181 53.588 54.840 -0.119 0.000 0.807 272 L CB 1.654 43.640 42.059 -0.123 0.000 1.237 272 L HN 0.454 nan 8.230 nan 0.000 0.442 273 R N 1.160 121.701 120.500 0.068 0.000 2.604 273 R HA 0.254 4.571 4.340 -0.038 0.000 0.270 273 R C -1.843 174.593 176.300 0.227 0.000 1.052 273 R CA -0.530 55.681 56.100 0.184 0.000 0.902 273 R CB 1.265 31.635 30.300 0.117 0.000 1.233 273 R HN 0.644 nan 8.270 nan 0.000 0.455 274 W N 6.812 128.223 121.300 0.185 0.000 2.416 274 W HA 0.354 4.990 4.660 -0.039 0.000 0.318 274 W C -1.008 175.562 176.519 0.086 0.000 1.150 274 W CA 0.198 57.629 57.345 0.143 0.000 1.392 274 W CB 0.502 30.071 29.460 0.183 0.000 1.311 274 W HN 0.850 nan 8.180 nan 0.000 0.436 275 E N 0.000 119.985 120.200 -0.359 0.000 2.725 275 E HA 0.000 4.327 4.350 -0.038 0.000 0.291 275 E CA 0.000 56.263 56.400 -0.229 0.000 0.976 275 E CB 0.000 29.670 29.700 -0.050 0.000 0.812 275 E HN 0.000 nan 8.360 nan 0.000 0.440