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 2p5e_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 TLRWEP 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 3.961 3.960 0.002 0.000 0.244 1 G C 0.000 174.743 174.900 -0.262 0.000 0.946 1 G CA 0.000 45.038 45.100 -0.103 0.000 0.502 2 S N -0.071 115.471 115.700 -0.265 0.000 2.589 2 S HA 0.594 5.065 4.470 0.002 0.000 0.265 2 S C -0.308 173.953 174.600 -0.565 0.000 1.342 2 S CA -0.217 57.830 58.200 -0.254 0.000 1.005 2 S CB 0.367 63.493 63.200 -0.123 0.000 0.909 2 S HN 0.537 nan 8.310 nan 0.000 0.555 3 H N -0.329 118.715 119.070 -0.042 0.000 2.977 3 H HA 0.659 5.216 4.556 0.002 0.000 0.350 3 H C -0.748 174.560 175.328 -0.034 0.000 1.238 3 H CA -0.697 55.308 56.048 -0.072 0.000 1.124 3 H CB 1.848 31.489 29.762 -0.201 0.000 1.866 3 H HN 0.709 nan 8.280 nan 0.000 0.550 4 S N 0.592 116.374 115.700 0.138 0.000 2.547 4 S HA 0.522 4.993 4.470 0.002 0.000 0.270 4 S C -0.976 173.718 174.600 0.157 0.000 1.150 4 S CA -0.970 57.309 58.200 0.131 0.000 0.850 4 S CB 2.524 65.791 63.200 0.112 0.000 1.118 4 S HN 0.598 nan 8.310 nan 0.000 0.461 5 M N 2.434 122.144 119.600 0.183 0.000 2.321 5 M HA 0.648 5.129 4.480 0.002 0.000 0.315 5 M C -1.525 174.879 176.300 0.173 0.000 1.052 5 M CA -0.356 55.071 55.300 0.211 0.000 0.936 5 M CB 1.416 34.174 32.600 0.265 0.000 1.639 5 M HN 0.774 nan 8.290 nan 0.000 0.433 6 R N 3.878 124.423 120.500 0.075 0.000 2.621 6 R HA 0.432 4.773 4.340 0.002 0.000 0.284 6 R C -2.126 173.948 176.300 -0.377 0.000 0.998 6 R CA -0.549 55.465 56.100 -0.145 0.000 0.895 6 R CB 1.947 32.122 30.300 -0.209 0.000 1.195 6 R HN 0.749 nan 8.270 nan 0.000 0.450 7 Y N 1.697 121.720 120.300 -0.462 0.000 2.364 7 Y HA 0.472 5.023 4.550 0.002 0.000 0.340 7 Y C -0.327 174.964 175.900 -1.015 0.000 0.975 7 Y CA -0.616 57.100 58.100 -0.641 0.000 1.089 7 Y CB 1.612 39.680 38.460 -0.654 0.000 1.192 7 Y HN 0.375 nan 8.280 nan 0.000 0.454 8 F N 3.869 123.507 119.950 -0.521 0.000 2.449 8 F HA 0.527 5.055 4.527 0.002 0.000 0.342 8 F C -1.076 174.285 175.800 -0.732 0.000 1.127 8 F CA -1.018 56.726 58.000 -0.427 0.000 0.975 8 F CB 0.897 39.778 39.000 -0.199 0.000 1.146 8 F HN 0.237 nan 8.300 nan 0.000 0.444 9 F N 1.016 120.960 119.950 -0.010 0.000 2.467 9 F HA 0.617 5.145 4.527 0.002 0.000 0.336 9 F C -0.022 175.619 175.800 -0.265 0.000 1.123 9 F CA -0.813 57.045 58.000 -0.237 0.000 0.964 9 F CB 2.246 41.132 39.000 -0.190 0.000 1.136 9 F HN 0.227 nan 8.300 nan 0.000 0.447 10 T N 1.504 115.906 114.554 -0.254 0.000 2.840 10 T HA 0.425 4.776 4.350 0.002 0.000 0.287 10 T C -0.858 173.755 174.700 -0.145 0.000 0.991 10 T CA -0.778 61.232 62.100 -0.150 0.000 0.964 10 T CB 1.585 70.387 68.868 -0.110 0.000 0.954 10 T HN 0.492 nan 8.240 nan 0.000 0.438 11 S N 2.536 118.260 115.700 0.040 0.000 2.519 11 S HA 0.705 5.176 4.470 0.002 0.000 0.309 11 S C -0.791 173.904 174.600 0.158 0.000 1.100 11 S CA -0.533 57.795 58.200 0.212 0.000 1.059 11 S CB 0.589 64.040 63.200 0.417 0.000 1.008 11 S HN 0.496 nan 8.310 nan 0.000 0.478 12 V N 4.805 124.799 119.914 0.135 0.000 2.444 12 V HA 0.494 4.615 4.120 0.002 0.000 0.294 12 V C 0.227 176.387 176.094 0.109 0.000 1.022 12 V CA -0.951 61.408 62.300 0.098 0.000 0.850 12 V CB 1.639 33.488 31.823 0.044 0.000 0.992 12 V HN 0.978 nan 8.190 nan 0.000 0.426 13 S N 4.980 120.753 115.700 0.123 0.000 2.564 13 S HA 0.485 4.956 4.470 0.002 0.000 0.278 13 S C 0.039 174.680 174.600 0.068 0.000 1.333 13 S CA -0.579 57.690 58.200 0.116 0.000 1.048 13 S CB 0.569 63.867 63.200 0.164 0.000 0.900 13 S HN 0.723 nan 8.310 nan 0.000 0.505 14 R N 1.634 122.170 120.500 0.060 0.000 2.629 14 R HA 0.290 4.631 4.340 0.002 0.000 0.277 14 R C -2.935 173.386 176.300 0.035 0.000 1.637 14 R CA -1.844 54.278 56.100 0.036 0.000 1.663 14 R CB 0.728 31.047 30.300 0.032 0.000 1.228 14 R HN 0.464 nan 8.270 nan 0.000 0.632 15 P HA -0.175 nan 4.420 nan 0.000 0.252 15 P C 0.934 178.249 177.300 0.026 0.000 1.126 15 P CA 1.601 64.723 63.100 0.036 0.000 0.777 15 P CB 0.204 31.921 31.700 0.029 0.000 0.711 16 G N 3.578 112.395 108.800 0.028 0.000 2.180 16 G HA2 -0.347 3.614 3.960 0.002 0.000 0.263 16 G HA3 -0.347 3.614 3.960 0.002 0.000 0.263 16 G C 0.585 175.496 174.900 0.018 0.000 0.989 16 G CA 0.067 45.180 45.100 0.022 0.000 0.692 16 G HN 0.604 nan 8.290 nan 0.000 0.526 17 R N -0.164 120.348 120.500 0.021 0.000 2.865 17 R HA 0.493 4.834 4.340 0.002 0.000 0.370 17 R C 1.296 177.610 176.300 0.022 0.000 1.168 17 R CA 0.327 56.437 56.100 0.017 0.000 1.058 17 R CB 0.298 30.606 30.300 0.013 0.000 1.419 17 R HN 1.262 nan 8.270 nan 0.000 0.580 18 G N 1.315 110.130 108.800 0.025 0.000 2.527 18 G HA2 -0.281 3.680 3.960 0.002 0.000 0.227 18 G HA3 -0.281 3.680 3.960 0.002 0.000 0.227 18 G C -0.720 174.204 174.900 0.039 0.000 1.291 18 G CA -0.682 44.435 45.100 0.029 0.000 0.904 18 G HN 0.303 nan 8.290 nan 0.000 0.577 19 E N 2.024 122.252 120.200 0.046 0.000 2.374 19 E HA 0.537 4.888 4.350 0.002 0.000 0.260 19 E C -2.016 174.630 176.600 0.075 0.000 1.101 19 E CA -0.940 55.496 56.400 0.060 0.000 0.907 19 E CB 0.263 30.002 29.700 0.066 0.000 1.014 19 E HN 0.443 nan 8.360 nan 0.000 0.427 20 P HA 0.111 nan 4.420 nan 0.000 0.272 20 P C -0.724 176.662 177.300 0.143 0.000 1.223 20 P CA -0.396 62.775 63.100 0.118 0.000 0.784 20 P CB 0.544 32.332 31.700 0.147 0.000 0.923 21 R N 1.904 122.482 120.500 0.129 0.000 2.438 21 R HA 0.429 4.770 4.340 0.002 0.000 0.287 21 R C -1.405 175.030 176.300 0.226 0.000 1.077 21 R CA 0.116 56.293 56.100 0.129 0.000 1.034 21 R CB -0.541 29.795 30.300 0.060 0.000 0.993 21 R HN 0.379 nan 8.270 nan 0.000 0.459 22 F N 5.601 125.600 119.950 0.083 0.000 2.536 22 F HA 0.541 5.069 4.527 0.003 0.000 0.322 22 F C -1.247 174.636 175.800 0.138 0.000 1.144 22 F CA -0.866 57.216 58.000 0.137 0.000 0.924 22 F CB 1.078 40.212 39.000 0.224 0.000 1.181 22 F HN 0.399 nan 8.300 nan 0.000 0.438 23 I N 5.428 125.721 120.570 -0.463 0.000 2.466 23 I HA 0.704 4.875 4.170 0.002 0.000 0.289 23 I C -0.819 175.022 176.117 -0.460 0.000 1.026 23 I CA -0.869 60.242 61.300 -0.315 0.000 1.078 23 I CB 1.955 39.837 38.000 -0.198 0.000 1.249 23 I HN 0.715 nan 8.210 nan 0.000 0.429 24 A N 6.253 128.950 122.820 -0.206 0.000 2.371 24 A HA 0.906 5.227 4.320 0.002 0.000 0.311 24 A C -0.824 176.663 177.584 -0.161 0.000 1.068 24 A CA -0.572 51.329 52.037 -0.227 0.000 0.744 24 A CB 1.723 20.776 19.000 0.088 0.000 1.239 24 A HN 0.609 nan 8.150 nan 0.000 0.435 25 V N -0.610 119.171 119.914 -0.222 0.000 2.925 25 V HA 0.999 5.120 4.120 0.002 0.000 0.311 25 V C -0.028 175.984 176.094 -0.136 0.000 1.104 25 V CA -0.132 62.071 62.300 -0.162 0.000 0.954 25 V CB 1.558 33.314 31.823 -0.112 0.000 1.022 25 V HN 1.563 nan 8.190 nan 0.000 0.427 26 G N 1.622 110.196 108.800 -0.377 0.000 2.566 26 G HA2 0.718 4.679 3.960 0.002 0.000 0.311 26 G HA3 0.718 4.679 3.960 0.002 0.000 0.311 26 G C -2.017 172.648 174.900 -0.392 0.000 1.322 26 G CA -0.650 44.086 45.100 -0.606 0.000 0.969 26 G HN 0.695 nan 8.290 nan 0.000 0.490 27 Y N 0.277 120.626 120.300 0.082 0.000 2.536 27 Y HA 0.581 5.132 4.550 0.002 0.000 0.347 27 Y C -0.126 176.017 175.900 0.405 0.000 1.000 27 Y CA -0.825 57.481 58.100 0.344 0.000 1.051 27 Y CB 2.995 41.627 38.460 0.287 0.000 1.259 27 Y HN 0.362 nan 8.280 nan 0.000 0.468 28 V N 3.809 124.060 119.914 0.562 0.000 2.407 28 V HA 0.318 4.439 4.120 0.002 0.000 0.291 28 V C -0.453 175.848 176.094 0.346 0.000 1.018 28 V CA -0.738 61.761 62.300 0.332 0.000 0.842 28 V CB 0.809 32.719 31.823 0.146 0.000 0.996 28 V HN 0.986 nan 8.190 nan 0.000 0.426 29 D N 3.300 123.864 120.400 0.274 0.000 3.798 29 D HA -0.215 4.426 4.640 0.002 0.000 0.150 29 D C 0.471 176.936 176.300 0.274 0.000 0.953 29 D CA 1.673 55.812 54.000 0.231 0.000 1.089 29 D CB -0.361 40.602 40.800 0.273 0.000 0.535 29 D HN 0.687 nan 8.370 nan 0.000 0.563 30 D N 0.562 121.161 120.400 0.331 0.000 2.525 30 D HA 0.176 4.817 4.640 0.002 0.000 0.229 30 D C -0.371 176.372 176.300 0.737 0.000 1.202 30 D CA 0.367 54.609 54.000 0.403 0.000 0.828 30 D CB 0.253 41.133 40.800 0.134 0.000 1.008 30 D HN 0.039 nan 8.370 nan 0.000 0.493 31 T N 0.999 115.968 114.554 0.693 0.000 2.809 31 T HA 0.166 4.517 4.350 0.002 0.000 0.296 31 T C 0.041 174.952 174.700 0.352 0.000 1.015 31 T CA -0.530 61.887 62.100 0.527 0.000 0.954 31 T CB 2.320 71.467 68.868 0.466 0.000 0.950 31 T HN -0.018 nan 8.240 nan 0.000 0.450 32 Q N 2.602 122.375 119.800 -0.044 0.000 2.352 32 Q HA 0.282 4.623 4.340 0.002 0.000 0.260 32 Q C -0.092 175.821 176.000 -0.145 0.000 0.976 32 Q CA -0.079 55.368 55.803 -0.593 0.000 0.881 32 Q CB 0.352 28.635 28.738 -0.759 0.000 1.235 32 Q HN 0.833 nan 8.270 nan 0.000 0.419 33 F N 2.380 122.132 119.950 -0.330 0.000 2.834 33 F HA 0.323 4.851 4.527 0.002 0.000 0.332 33 F C -0.558 175.080 175.800 -0.270 0.000 1.056 33 F CA -0.337 57.427 58.000 -0.393 0.000 1.178 33 F CB 0.454 39.085 39.000 -0.615 0.000 1.037 33 F HN 0.212 nan 8.300 nan 0.000 0.580 34 V N 0.281 119.767 119.914 -0.712 0.000 3.188 34 V HA 0.825 4.946 4.120 0.002 0.000 0.305 34 V C -0.964 174.962 176.094 -0.280 0.000 1.232 34 V CA -1.184 60.885 62.300 -0.385 0.000 1.043 34 V CB 1.923 33.517 31.823 -0.383 0.000 1.068 34 V HN 0.589 nan 8.190 nan 0.000 0.439 35 R N 1.453 121.898 120.500 -0.092 0.000 2.710 35 R HA 0.831 5.172 4.340 0.002 0.000 0.270 35 R C -2.386 173.978 176.300 0.108 0.000 1.021 35 R CA -0.653 55.417 56.100 -0.050 0.000 0.889 35 R CB 2.187 32.425 30.300 -0.103 0.000 1.243 35 R HN 0.958 nan 8.270 nan 0.000 0.464 36 F N 1.548 121.473 119.950 -0.042 0.000 2.588 36 F HA 0.437 4.965 4.527 0.001 0.000 0.314 36 F C -1.827 173.979 175.800 0.011 0.000 1.134 36 F CA -0.653 57.360 58.000 0.022 0.000 0.961 36 F CB 2.365 41.426 39.000 0.101 0.000 1.239 36 F HN 0.717 nan 8.300 nan 0.000 0.448 37 D N 2.835 122.733 120.400 -0.837 0.000 2.620 37 D HA 0.205 4.846 4.640 0.002 0.000 0.252 37 D C 0.607 176.444 176.300 -0.771 0.000 1.207 37 D CA 0.027 53.691 54.000 -0.561 0.000 0.884 37 D CB 2.090 42.704 40.800 -0.310 0.000 1.262 37 D HN 0.527 nan 8.370 nan 0.000 0.552 38 S N 2.648 118.111 115.700 -0.395 0.000 2.420 38 S HA -0.202 4.269 4.470 0.002 0.000 0.237 38 S C 1.025 175.560 174.600 -0.107 0.000 1.023 38 S CA 1.031 59.158 58.200 -0.122 0.000 0.991 38 S CB 0.027 63.348 63.200 0.202 0.000 0.792 38 S HN 0.421 nan 8.310 nan 0.000 0.488 39 D N 2.206 122.536 120.400 -0.117 0.000 2.289 39 D HA 0.377 5.018 4.640 0.002 0.000 0.207 39 D C 1.019 177.257 176.300 -0.104 0.000 0.966 39 D CA 0.784 54.737 54.000 -0.079 0.000 0.868 39 D CB -0.403 40.362 40.800 -0.059 0.000 0.943 39 D HN 0.617 nan 8.370 nan 0.000 0.514 40 A N 0.409 123.127 122.820 -0.170 0.000 2.448 40 A HA 0.434 4.755 4.320 0.002 0.000 0.239 40 A C 1.522 179.040 177.584 -0.109 0.000 1.080 40 A CA 0.463 52.411 52.037 -0.149 0.000 0.779 40 A CB 0.447 19.328 19.000 -0.198 0.000 1.026 40 A HN 0.153 nan 8.150 nan 0.000 0.499 41 A N 0.767 123.541 122.820 -0.077 0.000 1.970 41 A HA 0.029 4.350 4.320 0.002 0.000 0.216 41 A C 2.389 179.953 177.584 -0.032 0.000 1.170 41 A CA 1.883 53.892 52.037 -0.046 0.000 0.645 41 A CB -1.053 17.924 19.000 -0.038 0.000 0.816 41 A HN 1.627 nan 8.150 nan 0.000 0.447 42 S N -1.539 114.135 115.700 -0.043 0.000 2.368 42 S HA -0.218 4.253 4.470 0.002 0.000 0.225 42 S C 0.971 175.592 174.600 0.036 0.000 1.030 42 S CA 1.324 59.515 58.200 -0.015 0.000 0.999 42 S CB -0.351 62.831 63.200 -0.031 0.000 0.844 42 S HN 0.538 nan 8.310 nan 0.000 0.459 43 Q N 0.203 120.030 119.800 0.045 0.000 2.494 43 Q HA -0.110 4.231 4.340 0.002 0.000 0.272 43 Q C -0.774 175.427 176.000 0.335 0.000 1.145 43 Q CA 0.917 56.840 55.803 0.198 0.000 0.943 43 Q CB -1.236 27.595 28.738 0.155 0.000 1.338 43 Q HN 0.644 nan 8.270 nan 0.000 0.492 44 R N -0.270 120.402 120.500 0.287 0.000 2.807 44 R HA 0.548 4.889 4.340 0.002 0.000 0.276 44 R C 0.232 176.771 176.300 0.399 0.000 0.979 44 R CA -1.280 54.986 56.100 0.277 0.000 0.928 44 R CB 0.875 31.244 30.300 0.115 0.000 1.191 44 R HN 0.174 nan 8.270 nan 0.000 0.471 45 M N 1.644 121.469 119.600 0.376 0.000 2.219 45 M HA 0.124 4.605 4.480 0.002 0.000 0.353 45 M C -0.523 175.954 176.300 0.295 0.000 1.304 45 M CA 1.032 56.571 55.300 0.398 0.000 1.115 45 M CB 0.391 33.195 32.600 0.340 0.000 1.664 45 M HN 0.386 nan 8.290 nan 0.000 0.459 46 E N 6.199 126.497 120.200 0.164 0.000 2.256 46 E HA 0.532 4.883 4.350 0.002 0.000 0.267 46 E C -2.569 173.990 176.600 -0.069 0.000 0.892 46 E CA -2.174 54.167 56.400 -0.099 0.000 0.775 46 E CB 1.380 31.015 29.700 -0.110 0.000 1.207 46 E HN 0.475 nan 8.360 nan 0.000 0.420 47 P HA 0.156 nan 4.420 nan 0.000 0.280 47 P C -0.244 176.989 177.300 -0.112 0.000 1.244 47 P CA -0.306 62.754 63.100 -0.067 0.000 0.784 47 P CB 1.050 32.650 31.700 -0.168 0.000 0.913 48 R N 0.940 121.370 120.500 -0.116 0.000 2.509 48 R HA 0.445 4.786 4.340 0.002 0.000 0.297 48 R C 0.300 176.523 176.300 -0.128 0.000 0.951 48 R CA -0.179 55.839 56.100 -0.136 0.000 1.103 48 R CB 0.714 30.912 30.300 -0.169 0.000 1.283 48 R HN 0.527 nan 8.270 nan 0.000 0.534 49 A N 1.161 123.872 122.820 -0.181 0.000 2.401 49 A HA 0.629 4.950 4.320 0.002 0.000 0.310 49 A C -2.169 175.302 177.584 -0.188 0.000 1.075 49 A CA -1.397 50.533 52.037 -0.178 0.000 0.746 49 A CB 1.899 20.699 19.000 -0.333 0.000 1.277 49 A HN -0.197 nan 8.150 nan 0.000 0.425 50 P HA -0.126 nan 4.420 nan 0.000 0.216 50 P C 1.353 178.681 177.300 0.046 0.000 1.153 50 P CA 1.737 64.846 63.100 0.016 0.000 0.848 50 P CB -0.108 31.638 31.700 0.077 0.000 0.787 51 W N 0.113 121.435 121.300 0.038 0.000 2.374 51 W HA -0.110 4.551 4.660 0.002 0.000 0.288 51 W C 1.591 178.146 176.519 0.060 0.000 1.218 51 W CA 0.364 57.732 57.345 0.038 0.000 1.245 51 W CB -1.583 27.884 29.460 0.013 0.000 1.126 51 W HN -0.184 nan 8.180 nan 0.000 0.545 52 I N 1.933 121.935 120.570 -0.947 0.000 2.567 52 I HA -0.205 3.966 4.170 0.002 0.000 0.257 52 I C 2.054 178.184 176.117 0.022 0.000 1.184 52 I CA 1.530 62.461 61.300 -0.614 0.000 1.451 52 I CB -0.578 37.058 38.000 -0.607 0.000 1.089 52 I HN 0.155 nan 8.210 nan 0.000 0.441 53 E N -0.035 120.212 120.200 0.079 0.000 2.409 53 E HA -0.252 4.099 4.350 0.002 0.000 0.198 53 E C 1.788 178.512 176.600 0.207 0.000 1.024 53 E CA 0.828 57.347 56.400 0.199 0.000 0.861 53 E CB -0.157 29.577 29.700 0.056 0.000 0.788 53 E HN 0.737 nan 8.360 nan 0.000 0.521 54 Q N 0.839 120.733 119.800 0.156 0.000 2.435 54 Q HA -0.003 4.338 4.340 0.002 0.000 0.207 54 Q C 0.212 176.296 176.000 0.139 0.000 0.956 54 Q CA 0.401 56.292 55.803 0.147 0.000 0.917 54 Q CB 0.154 28.979 28.738 0.145 0.000 0.997 54 Q HN 0.017 nan 8.270 nan 0.000 0.497 55 E N 1.697 121.957 120.200 0.099 0.000 2.373 55 E HA 0.215 4.566 4.350 0.002 0.000 0.267 55 E C 0.158 176.877 176.600 0.199 0.000 1.032 55 E CA 0.412 56.793 56.400 -0.032 0.000 0.889 55 E CB 0.949 30.240 29.700 -0.682 0.000 0.984 55 E HN 0.366 nan 8.360 nan 0.000 0.425 56 G N 2.179 111.096 108.800 0.194 0.000 2.557 56 G HA2 0.210 4.171 3.960 0.002 0.000 0.292 56 G HA3 0.210 4.171 3.960 0.002 0.000 0.292 56 G C -1.653 173.474 174.900 0.377 0.000 1.237 56 G CA -1.037 44.224 45.100 0.269 0.000 0.978 56 G HN 0.265 nan 8.290 nan 0.000 0.498 57 P HA -0.109 nan 4.420 nan 0.000 0.216 57 P C 1.363 178.823 177.300 0.267 0.000 1.150 57 P CA 1.283 64.569 63.100 0.311 0.000 0.843 57 P CB 0.236 32.052 31.700 0.193 0.000 0.787 58 E N -1.646 118.680 120.200 0.209 0.000 2.077 58 E HA -0.213 4.138 4.350 0.002 0.000 0.193 58 E C 2.015 178.707 176.600 0.153 0.000 0.989 58 E CA 1.116 57.613 56.400 0.162 0.000 0.800 58 E CB -1.307 28.482 29.700 0.148 0.000 0.746 58 E HN 0.393 nan 8.360 nan 0.000 0.452 59 Y N -0.715 119.602 120.300 0.028 0.000 2.163 59 Y HA -0.228 4.323 4.550 0.002 0.000 0.288 59 Y C 1.681 177.454 175.900 -0.212 0.000 1.136 59 Y CA 1.587 59.610 58.100 -0.127 0.000 1.147 59 Y CB -0.300 38.016 38.460 -0.241 0.000 0.987 59 Y HN 0.051 nan 8.280 nan 0.000 0.509 60 W N 0.887 122.343 121.300 0.261 0.000 2.381 60 W HA -0.149 4.511 4.660 0.001 0.000 0.301 60 W C 2.126 178.648 176.519 0.005 0.000 1.205 60 W CA 1.164 58.584 57.345 0.126 0.000 1.285 60 W CB -0.415 29.146 29.460 0.169 0.000 1.133 60 W HN 0.067 nan 8.180 nan 0.000 0.521 61 D N -0.567 119.958 120.400 0.210 0.000 2.117 61 D HA -0.130 4.511 4.640 0.002 0.000 0.197 61 D C 2.392 178.697 176.300 0.009 0.000 0.987 61 D CA 1.854 55.917 54.000 0.106 0.000 0.829 61 D CB -1.064 39.794 40.800 0.097 0.000 0.961 61 D HN 0.207 nan 8.370 nan 0.000 0.460 62 G N 0.727 109.494 108.800 -0.053 0.000 2.402 62 G HA2 -0.205 3.756 3.960 0.002 0.000 0.216 62 G HA3 -0.205 3.756 3.960 0.002 0.000 0.216 62 G C 1.524 176.297 174.900 -0.211 0.000 1.162 62 G CA 0.368 45.395 45.100 -0.123 0.000 0.777 62 G HN 0.129 nan 8.290 nan 0.000 0.539 63 E N 0.566 120.565 120.200 -0.336 0.000 2.106 63 E HA -0.068 4.283 4.350 0.002 0.000 0.192 63 E C 2.739 179.219 176.600 -0.199 0.000 0.984 63 E CA 1.150 57.335 56.400 -0.360 0.000 0.806 63 E CB -0.700 28.674 29.700 -0.542 0.000 0.750 63 E HN 0.314 nan 8.360 nan 0.000 0.458 64 T N 1.086 115.588 114.554 -0.087 0.000 2.737 64 T HA -0.141 4.210 4.350 0.002 0.000 0.265 64 T C 1.983 176.589 174.700 -0.156 0.000 1.038 64 T CA 1.402 63.457 62.100 -0.074 0.000 1.144 64 T CB -0.079 68.823 68.868 0.055 0.000 0.866 64 T HN 0.131 nan 8.240 nan 0.000 0.434 65 R N 1.034 121.470 120.500 -0.107 0.000 2.081 65 R HA -0.055 4.286 4.340 0.002 0.000 0.235 65 R C 2.345 178.564 176.300 -0.134 0.000 1.131 65 R CA 1.379 57.417 56.100 -0.102 0.000 0.960 65 R CB -0.034 30.228 30.300 -0.064 0.000 0.856 65 R HN 0.304 nan 8.270 nan 0.000 0.436 66 K N -0.263 120.044 120.400 -0.154 0.000 2.026 66 K HA -0.118 4.203 4.320 0.002 0.000 0.208 66 K C 1.995 178.480 176.600 -0.191 0.000 1.048 66 K CA 1.470 57.670 56.287 -0.145 0.000 0.929 66 K CB -0.297 32.091 32.500 -0.186 0.000 0.713 66 K HN 0.072 nan 8.250 nan 0.000 0.439 67 V N 1.871 121.594 119.914 -0.317 0.000 2.515 67 V HA -0.231 3.890 4.120 0.002 0.000 0.250 67 V C 1.789 177.659 176.094 -0.372 0.000 1.058 67 V CA 1.715 63.803 62.300 -0.354 0.000 1.064 67 V CB -0.205 31.387 31.823 -0.385 0.000 0.675 67 V HN 0.271 nan 8.190 nan 0.000 0.461 68 K N -0.110 120.045 120.400 -0.410 0.000 2.097 68 K HA -0.029 4.292 4.320 0.002 0.000 0.205 68 K C 2.261 178.746 176.600 -0.192 0.000 1.050 68 K CA 1.284 57.381 56.287 -0.317 0.000 0.938 68 K CB -0.367 32.004 32.500 -0.214 0.000 0.718 68 K HN 0.531 nan 8.250 nan 0.000 0.442 69 A N 1.319 124.061 122.820 -0.129 0.000 1.877 69 A HA -0.205 4.116 4.320 0.002 0.000 0.216 69 A C 1.847 179.371 177.584 -0.099 0.000 1.186 69 A CA 1.347 53.329 52.037 -0.092 0.000 0.620 69 A CB -0.855 18.111 19.000 -0.057 0.000 0.822 69 A HN 0.323 nan 8.150 nan 0.000 0.443 70 H N 0.351 119.280 119.070 -0.234 0.000 2.319 70 H HA -0.166 4.391 4.556 0.001 0.000 0.297 70 H C 2.788 177.868 175.328 -0.414 0.000 1.097 70 H CA 2.030 57.947 56.048 -0.218 0.000 1.285 70 H CB -0.076 29.597 29.762 -0.148 0.000 1.368 70 H HN 0.723 nan 8.280 nan 0.000 0.495 71 S N 0.632 115.914 115.700 -0.695 0.000 2.370 71 S HA -0.251 4.220 4.470 0.002 0.000 0.226 71 S C 2.171 176.516 174.600 -0.425 0.000 1.033 71 S CA 1.671 59.182 58.200 -1.148 0.000 1.011 71 S CB -0.309 62.512 63.200 -0.632 0.000 0.852 71 S HN 0.289 nan 8.310 nan 0.000 0.457 72 Q N 1.403 121.060 119.800 -0.240 0.000 2.079 72 Q HA -0.022 4.319 4.340 0.002 0.000 0.200 72 Q C 2.212 178.144 176.000 -0.114 0.000 0.974 72 Q CA 2.331 58.058 55.803 -0.128 0.000 0.840 72 Q CB -1.232 27.447 28.738 -0.099 0.000 0.898 72 Q HN 0.655 nan 8.270 nan 0.000 0.430 73 T N -0.441 114.020 114.554 -0.154 0.000 2.708 73 T HA -0.156 4.195 4.350 0.002 0.000 0.266 73 T C 1.256 175.858 174.700 -0.162 0.000 1.037 73 T CA 1.744 63.737 62.100 -0.179 0.000 1.146 73 T CB -0.416 68.290 68.868 -0.270 0.000 0.865 73 T HN 0.488 nan 8.240 nan 0.000 0.435 74 H N 0.320 119.345 119.070 -0.075 0.000 2.421 74 H HA 0.095 4.652 4.556 0.001 0.000 0.298 74 H C 2.466 177.829 175.328 0.059 0.000 1.087 74 H CA 1.242 57.327 56.048 0.062 0.000 1.330 74 H CB -0.018 29.851 29.762 0.178 0.000 1.388 74 H HN 0.157 nan 8.280 nan 0.000 0.526 75 R N 0.465 121.023 120.500 0.097 0.000 2.096 75 R HA -0.107 4.234 4.340 0.002 0.000 0.235 75 R C 1.751 178.072 176.300 0.034 0.000 1.127 75 R CA 1.230 57.374 56.100 0.074 0.000 0.968 75 R CB -0.151 30.169 30.300 0.034 0.000 0.861 75 R HN 0.172 nan 8.270 nan 0.000 0.440 76 V N 1.345 121.254 119.914 -0.008 0.000 2.379 76 V HA -0.199 3.922 4.120 0.002 0.000 0.245 76 V C 1.607 177.668 176.094 -0.053 0.000 1.044 76 V CA 1.933 64.211 62.300 -0.037 0.000 1.036 76 V CB -0.457 31.331 31.823 -0.058 0.000 0.664 76 V HN 0.337 nan 8.190 nan 0.000 0.453 77 D N 0.312 120.691 120.400 -0.034 0.000 2.123 77 D HA -0.164 4.477 4.640 0.002 0.000 0.196 77 D C 2.140 178.404 176.300 -0.060 0.000 0.992 77 D CA 1.234 55.206 54.000 -0.046 0.000 0.833 77 D CB -0.329 40.513 40.800 0.070 0.000 0.954 77 D HN 0.327 nan 8.370 nan 0.000 0.455 78 L N 0.405 121.652 121.223 0.040 0.000 2.013 78 L HA -0.150 4.191 4.340 0.002 0.000 0.212 78 L C 2.561 179.423 176.870 -0.014 0.000 1.073 78 L CA 1.624 56.507 54.840 0.072 0.000 0.753 78 L CB -0.710 41.438 42.059 0.149 0.000 0.890 78 L HN 0.119 nan 8.230 nan 0.000 0.432 79 G N -1.365 107.412 108.800 -0.038 0.000 2.408 79 G HA2 -0.204 3.757 3.960 0.002 0.000 0.217 79 G HA3 -0.204 3.757 3.960 0.002 0.000 0.217 79 G C 1.565 176.361 174.900 -0.174 0.000 1.150 79 G CA 1.153 46.210 45.100 -0.072 0.000 0.776 79 G HN 0.294 nan 8.290 nan 0.000 0.542 80 T N 1.428 115.826 114.554 -0.260 0.000 2.737 80 T HA -0.024 4.327 4.350 0.002 0.000 0.265 80 T C 2.446 176.712 174.700 -0.723 0.000 1.038 80 T CA 0.916 62.716 62.100 -0.500 0.000 1.144 80 T CB -0.220 68.337 68.868 -0.519 0.000 0.866 80 T HN 0.141 nan 8.240 nan 0.000 0.434 81 L N 0.552 121.443 121.223 -0.552 0.000 2.017 81 L HA -0.070 4.271 4.340 0.002 0.000 0.208 81 L C 2.864 179.601 176.870 -0.223 0.000 1.073 81 L CA 1.345 55.887 54.840 -0.496 0.000 0.745 81 L CB -0.528 40.985 42.059 -0.910 0.000 0.894 81 L HN 0.156 nan 8.230 nan 0.000 0.432 82 R N 0.305 120.698 120.500 -0.178 0.000 2.096 82 R HA -0.195 4.146 4.340 0.002 0.000 0.240 82 R C 2.221 178.503 176.300 -0.030 0.000 1.139 82 R CA 1.828 57.890 56.100 -0.064 0.000 0.952 82 R CB -0.611 29.657 30.300 -0.053 0.000 0.854 82 R HN 0.425 nan 8.270 nan 0.000 0.436 83 G N -0.367 108.361 108.800 -0.119 0.000 2.421 83 G HA2 -0.271 3.690 3.960 0.002 0.000 0.216 83 G HA3 -0.271 3.690 3.960 0.002 0.000 0.216 83 G C 0.979 175.866 174.900 -0.021 0.000 1.171 83 G CA 0.826 45.869 45.100 -0.096 0.000 0.775 83 G HN 0.325 nan 8.290 nan 0.000 0.543 84 Y N -0.058 120.150 120.300 -0.153 0.000 2.165 84 Y HA -0.082 4.469 4.550 0.002 0.000 0.286 84 Y C 2.256 177.973 175.900 -0.304 0.000 1.155 84 Y CA 0.515 58.446 58.100 -0.281 0.000 1.164 84 Y CB -0.855 37.332 38.460 -0.455 0.000 0.978 84 Y HN 0.305 nan 8.280 nan 0.000 0.513 85 Y N -0.291 120.085 120.300 0.128 0.000 2.461 85 Y HA 0.119 4.670 4.550 0.002 0.000 0.277 85 Y C 0.387 176.327 175.900 0.068 0.000 1.182 85 Y CA -0.395 57.766 58.100 0.102 0.000 1.276 85 Y CB -1.067 37.479 38.460 0.142 0.000 1.087 85 Y HN 0.164 nan 8.280 nan 0.000 0.519 86 N N 1.062 119.850 118.700 0.147 0.000 2.714 86 N HA -0.240 4.501 4.740 0.002 0.000 0.252 86 N C -0.565 175.009 175.510 0.107 0.000 1.014 86 N CA 0.270 53.378 53.050 0.098 0.000 0.735 86 N CB -0.786 37.750 38.487 0.081 0.000 0.924 86 N HN 0.516 nan 8.380 nan 0.000 0.540 87 Q N -0.269 119.594 119.800 0.106 0.000 2.180 87 Q HA 0.539 4.880 4.340 0.002 0.000 0.241 87 Q C 0.125 176.180 176.000 0.092 0.000 0.970 87 Q CA -0.675 55.189 55.803 0.102 0.000 0.919 87 Q CB 1.390 30.161 28.738 0.054 0.000 1.222 87 Q HN 0.216 nan 8.270 nan 0.000 0.482 88 S N -0.276 115.500 115.700 0.126 0.000 2.617 88 S HA 0.010 4.481 4.470 0.002 0.000 0.269 88 S C 0.630 175.310 174.600 0.133 0.000 1.292 88 S CA -0.307 57.959 58.200 0.110 0.000 1.010 88 S CB 1.006 64.265 63.200 0.098 0.000 0.944 88 S HN 0.732 nan 8.310 nan 0.000 0.536 89 E N 2.006 122.262 120.200 0.093 0.000 2.435 89 E HA 0.089 4.440 4.350 0.002 0.000 0.195 89 E C 1.491 178.146 176.600 0.091 0.000 1.029 89 E CA 0.621 57.076 56.400 0.092 0.000 0.865 89 E CB -0.175 29.560 29.700 0.058 0.000 0.833 89 E HN 0.719 nan 8.360 nan 0.000 0.510 90 A N 0.548 123.416 122.820 0.080 0.000 2.123 90 A HA 0.198 4.519 4.320 0.002 0.000 0.214 90 A C 1.242 178.853 177.584 0.045 0.000 1.152 90 A CA 0.613 52.682 52.037 0.054 0.000 0.728 90 A CB -0.039 18.985 19.000 0.040 0.000 0.814 90 A HN 0.239 nan 8.150 nan 0.000 0.464 91 G N -0.476 108.372 108.800 0.079 0.000 2.400 91 G HA2 0.423 4.384 3.960 0.002 0.000 0.301 91 G HA3 0.423 4.384 3.960 0.002 0.000 0.301 91 G C -0.203 174.624 174.900 -0.122 0.000 1.154 91 G CA 0.119 45.205 45.100 -0.023 0.000 0.852 91 G HN 0.184 nan 8.290 nan 0.000 0.511 92 S N 0.846 116.382 115.700 -0.273 0.000 2.489 92 S HA 0.504 4.975 4.470 0.002 0.000 0.277 92 S C -0.374 173.924 174.600 -0.504 0.000 1.230 92 S CA -0.586 57.478 58.200 -0.228 0.000 1.053 92 S CB 0.087 63.208 63.200 -0.131 0.000 0.955 92 S HN 0.625 nan 8.310 nan 0.000 0.488 93 H N 1.411 120.486 119.070 0.008 0.000 2.834 93 H HA 0.611 5.168 4.556 0.002 0.000 0.369 93 H C -0.450 174.873 175.328 -0.007 0.000 1.174 93 H CA -0.622 55.397 56.048 -0.049 0.000 1.165 93 H CB 1.969 31.736 29.762 0.009 0.000 1.820 93 H HN 0.490 nan 8.280 nan 0.000 0.558 94 T N 1.415 115.996 114.554 0.045 0.000 2.881 94 T HA 0.471 4.822 4.350 0.002 0.000 0.290 94 T C -0.940 173.836 174.700 0.126 0.000 1.000 94 T CA -0.679 61.459 62.100 0.063 0.000 0.978 94 T CB 1.315 70.175 68.868 -0.012 0.000 0.997 94 T HN 0.209 nan 8.240 nan 0.000 0.443 95 V N 3.533 123.547 119.914 0.167 0.000 2.555 95 V HA 0.533 4.654 4.120 0.002 0.000 0.302 95 V C -0.523 175.568 176.094 -0.005 0.000 1.038 95 V CA -0.713 61.659 62.300 0.121 0.000 0.887 95 V CB 1.923 33.866 31.823 0.200 0.000 0.991 95 V HN 0.828 nan 8.190 nan 0.000 0.434 96 Q N 3.434 123.163 119.800 -0.119 0.000 2.372 96 Q HA 0.660 5.001 4.340 0.002 0.000 0.273 96 Q C -0.891 175.041 176.000 -0.114 0.000 1.078 96 Q CA -0.727 55.038 55.803 -0.062 0.000 0.806 96 Q CB 3.280 32.024 28.738 0.010 0.000 1.332 96 Q HN 0.624 nan 8.270 nan 0.000 0.435 97 R N 2.444 122.991 120.500 0.077 0.000 2.628 97 R HA 0.590 4.931 4.340 0.002 0.000 0.288 97 R C -1.663 174.794 176.300 0.261 0.000 0.980 97 R CA -0.598 55.623 56.100 0.201 0.000 0.891 97 R CB 1.651 32.202 30.300 0.417 0.000 1.188 97 R HN 0.579 nan 8.270 nan 0.000 0.450 98 M N 5.319 125.009 119.600 0.150 0.000 2.327 98 M HA 0.347 4.828 4.480 0.002 0.000 0.298 98 M C -2.104 174.265 176.300 0.114 0.000 1.065 98 M CA -0.669 54.610 55.300 -0.035 0.000 0.916 98 M CB 1.726 34.244 32.600 -0.137 0.000 1.630 98 M HN 0.694 nan 8.290 nan 0.000 0.442 99 Y N 1.768 122.167 120.300 0.164 0.000 2.562 99 Y HA 0.943 5.494 4.550 0.001 0.000 0.345 99 Y C -0.493 175.621 175.900 0.355 0.000 1.045 99 Y CA -0.542 57.757 58.100 0.332 0.000 1.028 99 Y CB 1.254 40.016 38.460 0.502 0.000 1.297 99 Y HN 0.937 nan 8.280 nan 0.000 0.463 100 G N -0.464 108.749 108.800 0.690 0.000 2.321 100 G HA2 0.493 4.454 3.960 0.002 0.000 0.296 100 G HA3 0.493 4.454 3.960 0.002 0.000 0.296 100 G C -1.678 173.556 174.900 0.557 0.000 1.287 100 G CA -0.412 45.031 45.100 0.572 0.000 0.846 100 G HN 1.638 nan 8.290 nan 0.000 0.508 101 c N -0.955 117.902 118.600 0.428 0.000 2.994 101 c HA 0.884 5.455 4.570 0.002 0.000 0.305 101 c C -1.475 172.765 174.090 0.250 0.000 1.251 101 c CA -1.203 55.341 56.329 0.358 0.000 1.478 101 c CB 1.629 44.351 42.510 0.355 0.000 1.922 101 c HN 0.715 nan 8.230 nan 0.000 0.472 102 D N 1.039 121.509 120.400 0.116 0.000 2.350 102 D HA 0.697 5.338 4.640 0.002 0.000 0.245 102 D C -0.231 176.036 176.300 -0.056 0.000 1.036 102 D CA -0.092 53.934 54.000 0.045 0.000 0.848 102 D CB 2.134 42.951 40.800 0.028 0.000 1.307 102 D HN 0.973 nan 8.370 nan 0.000 0.469 103 V N -1.373 118.547 119.914 0.010 0.000 2.914 103 V HA 0.958 5.079 4.120 0.002 0.000 0.314 103 V C 0.588 176.718 176.094 0.060 0.000 1.084 103 V CA -0.825 61.500 62.300 0.041 0.000 0.963 103 V CB 1.532 33.410 31.823 0.092 0.000 1.025 103 V HN 0.497 nan 8.190 nan 0.000 0.432 104 G N 1.278 110.130 108.800 0.087 0.000 2.508 104 G HA2 0.385 4.346 3.960 0.002 0.000 0.278 104 G HA3 0.385 4.346 3.960 0.002 0.000 0.278 104 G C 0.819 175.833 174.900 0.189 0.000 1.389 104 G CA 0.157 45.308 45.100 0.086 0.000 1.050 104 G HN 0.979 nan 8.290 nan 0.000 0.522 105 S N 0.378 116.166 115.700 0.146 0.000 2.419 105 S HA -0.125 4.346 4.470 0.002 0.000 0.233 105 S C 1.834 176.602 174.600 0.279 0.000 1.016 105 S CA 1.618 59.941 58.200 0.206 0.000 0.974 105 S CB -0.197 63.061 63.200 0.096 0.000 0.786 105 S HN 0.774 nan 8.310 nan 0.000 0.492 106 D N -1.236 119.282 120.400 0.196 0.000 2.349 106 D HA -0.092 4.549 4.640 0.002 0.000 0.224 106 D C -0.126 176.316 176.300 0.237 0.000 1.029 106 D CA -0.007 54.062 54.000 0.115 0.000 0.879 106 D CB -0.450 40.389 40.800 0.064 0.000 0.906 106 D HN 0.412 nan 8.370 nan 0.000 0.528 107 W N 0.505 121.847 121.300 0.069 0.000 2.829 107 W HA -0.220 4.441 4.660 0.002 0.000 0.293 107 W C -0.257 176.302 176.519 0.065 0.000 1.133 107 W CA -0.580 56.808 57.345 0.071 0.000 0.572 107 W CB -2.548 26.931 29.460 0.032 0.000 2.175 107 W HN 0.036 nan 8.180 nan 0.000 1.311 108 R N 0.484 121.135 120.500 0.252 0.000 2.404 108 R HA 0.403 4.744 4.340 0.002 0.000 0.291 108 R C 0.393 176.806 176.300 0.188 0.000 1.025 108 R CA -1.075 55.142 56.100 0.196 0.000 0.991 108 R CB 0.432 30.817 30.300 0.142 0.000 1.053 108 R HN -0.107 nan 8.270 nan 0.000 0.479 109 F N 3.232 123.221 119.950 0.066 0.000 2.604 109 F HA -0.130 4.398 4.527 0.002 0.000 0.393 109 F C 0.339 176.160 175.800 0.035 0.000 1.043 109 F CA 0.675 58.703 58.000 0.046 0.000 1.227 109 F CB 0.417 39.432 39.000 0.025 0.000 1.016 109 F HN 0.465 nan 8.300 nan 0.000 0.556 110 L N 5.223 125.995 121.223 -0.752 0.000 2.435 110 L HA 0.277 4.618 4.340 0.002 0.000 0.195 110 L C 0.315 176.620 176.870 -0.943 0.000 1.072 110 L CA 0.061 54.548 54.840 -0.589 0.000 0.833 110 L CB -0.041 41.843 42.059 -0.292 0.000 1.081 110 L HN 0.700 nan 8.230 nan 0.000 0.485 111 R N -0.995 118.762 120.500 -1.238 0.000 2.728 111 R HA 0.593 4.934 4.340 0.002 0.000 0.274 111 R C -1.107 174.854 176.300 -0.565 0.000 1.032 111 R CA -0.657 54.929 56.100 -0.856 0.000 0.866 111 R CB 1.079 31.083 30.300 -0.493 0.000 1.263 111 R HN -0.078 nan 8.270 nan 0.000 0.475 112 G N 0.296 108.982 108.800 -0.191 0.000 2.685 112 G HA2 0.748 4.709 3.960 0.002 0.000 0.298 112 G HA3 0.748 4.709 3.960 0.002 0.000 0.298 112 G C -1.819 172.906 174.900 -0.291 0.000 1.277 112 G CA -0.827 44.288 45.100 0.025 0.000 0.986 112 G HN 0.395 nan 8.290 nan 0.000 0.487 113 Y N -0.980 119.487 120.300 0.278 0.000 2.544 113 Y HA 0.559 5.110 4.550 0.001 0.000 0.342 113 Y C -0.531 175.608 175.900 0.399 0.000 1.062 113 Y CA -1.000 57.264 58.100 0.272 0.000 1.023 113 Y CB 2.676 41.260 38.460 0.207 0.000 1.308 113 Y HN 0.645 nan 8.280 nan 0.000 0.457 114 H N 2.786 122.133 119.070 0.462 0.000 3.287 114 H HA 0.358 4.915 4.556 0.002 0.000 0.329 114 H C -1.849 173.793 175.328 0.522 0.000 1.130 114 H CA -0.434 55.909 56.048 0.491 0.000 1.593 114 H CB 1.066 31.071 29.762 0.404 0.000 1.916 114 H HN 0.947 nan 8.280 nan 0.000 0.503 115 Q N 3.567 123.491 119.800 0.206 0.000 2.394 115 Q HA 0.344 4.685 4.340 0.002 0.000 0.273 115 Q C -1.612 174.573 176.000 0.308 0.000 1.089 115 Q CA -1.069 54.926 55.803 0.320 0.000 0.812 115 Q CB 3.438 32.347 28.738 0.285 0.000 1.353 115 Q HN 0.487 nan 8.270 nan 0.000 0.438 116 Y N 0.217 120.695 120.300 0.297 0.000 2.457 116 Y HA 0.709 5.260 4.550 0.001 0.000 0.343 116 Y C -1.573 174.531 175.900 0.339 0.000 0.994 116 Y CA -0.602 57.696 58.100 0.331 0.000 1.031 116 Y CB 1.897 40.626 38.460 0.448 0.000 1.246 116 Y HN 0.741 nan 8.280 nan 0.000 0.449 117 A N 4.281 127.243 122.820 0.237 0.000 2.475 117 A HA 0.641 4.962 4.320 0.002 0.000 0.301 117 A C -2.607 175.132 177.584 0.259 0.000 1.059 117 A CA -0.589 51.627 52.037 0.298 0.000 0.710 117 A CB 1.134 20.241 19.000 0.178 0.000 1.288 117 A HN 0.669 nan 8.150 nan 0.000 0.408 118 Y N 1.476 121.874 120.300 0.163 0.000 2.331 118 Y HA 0.437 4.988 4.550 0.002 0.000 0.334 118 Y C -0.213 175.721 175.900 0.057 0.000 0.960 118 Y CA -0.918 57.227 58.100 0.076 0.000 1.130 118 Y CB 1.045 39.527 38.460 0.036 0.000 1.164 118 Y HN 0.882 nan 8.280 nan 0.000 0.458 119 D N 4.538 124.745 120.400 -0.321 0.000 2.708 119 D HA -0.190 4.451 4.640 0.002 0.000 0.236 119 D C 1.182 177.415 176.300 -0.112 0.000 1.146 119 D CA 1.870 55.698 54.000 -0.287 0.000 0.662 119 D CB -1.180 39.356 40.800 -0.440 0.000 1.059 119 D HN 1.254 nan 8.370 nan 0.000 0.428 120 G N -0.829 107.950 108.800 -0.034 0.000 2.179 120 G HA2 -0.360 3.601 3.960 0.002 0.000 0.260 120 G HA3 -0.360 3.601 3.960 0.002 0.000 0.260 120 G C 0.217 175.142 174.900 0.042 0.000 0.977 120 G CA 1.022 46.124 45.100 0.003 0.000 0.641 120 G HN 0.712 nan 8.290 nan 0.000 0.533 121 K N 0.858 121.301 120.400 0.073 0.000 2.259 121 K HA 0.703 5.024 4.320 0.002 0.000 0.249 121 K C -0.520 176.199 176.600 0.199 0.000 0.942 121 K CA -1.240 55.115 56.287 0.113 0.000 0.816 121 K CB 1.350 33.906 32.500 0.093 0.000 1.155 121 K HN -0.070 nan 8.250 nan 0.000 0.428 122 D N 1.641 122.155 120.400 0.190 0.000 2.533 122 D HA -0.069 4.572 4.640 0.002 0.000 0.236 122 D C -0.302 176.188 176.300 0.317 0.000 1.137 122 D CA 0.470 54.616 54.000 0.243 0.000 0.867 122 D CB 0.304 41.215 40.800 0.184 0.000 1.170 122 D HN 0.695 nan 8.370 nan 0.000 0.474 123 Y N 3.036 123.487 120.300 0.252 0.000 2.583 123 Y HA 0.363 4.914 4.550 0.002 0.000 0.270 123 Y C 0.181 176.162 175.900 0.135 0.000 1.113 123 Y CA 0.071 58.314 58.100 0.238 0.000 1.307 123 Y CB 0.716 39.403 38.460 0.378 0.000 1.369 123 Y HN 0.406 nan 8.280 nan 0.000 0.506 124 I N 0.930 121.654 120.570 0.256 0.000 2.722 124 I HA 0.649 4.820 4.170 0.002 0.000 0.292 124 I C -1.779 174.596 176.117 0.431 0.000 1.267 124 I CA -0.840 60.531 61.300 0.118 0.000 1.036 124 I CB 1.881 39.719 38.000 -0.270 0.000 1.281 124 I HN 0.211 nan 8.210 nan 0.000 0.423 125 A N 6.169 129.287 122.820 0.497 0.000 2.556 125 A HA 0.734 5.055 4.320 0.002 0.000 0.294 125 A C -1.966 176.014 177.584 0.660 0.000 1.091 125 A CA -0.555 51.846 52.037 0.608 0.000 0.704 125 A CB 1.733 20.975 19.000 0.403 0.000 1.300 125 A HN 0.583 nan 8.150 nan 0.000 0.406 126 L N 1.333 122.855 121.223 0.499 0.000 2.349 126 L HA 0.349 4.690 4.340 0.002 0.000 0.275 126 L C 0.624 177.550 176.870 0.094 0.000 1.115 126 L CA 0.232 55.102 54.840 0.050 0.000 0.820 126 L CB 0.408 42.406 42.059 -0.101 0.000 1.135 126 L HN 0.741 nan 8.230 nan 0.000 0.445 127 K N 2.609 123.015 120.400 0.011 0.000 2.234 127 K HA -0.036 4.285 4.320 0.002 0.000 0.251 127 K C 0.995 177.604 176.600 0.016 0.000 1.011 127 K CA 0.108 56.418 56.287 0.038 0.000 0.889 127 K CB 0.409 32.920 32.500 0.018 0.000 1.011 127 K HN 0.700 nan 8.250 nan 0.000 0.505 128 E N 1.157 121.370 120.200 0.022 0.000 2.114 128 E HA -0.271 4.080 4.350 0.002 0.000 0.199 128 E C 0.925 177.498 176.600 -0.045 0.000 1.008 128 E CA 2.215 58.606 56.400 -0.015 0.000 0.810 128 E CB 0.072 29.772 29.700 0.001 0.000 0.739 128 E HN 0.604 nan 8.360 nan 0.000 0.456 129 D N -0.673 119.714 120.400 -0.021 0.000 2.339 129 D HA -0.064 4.577 4.640 0.002 0.000 0.217 129 D C 1.127 177.421 176.300 -0.010 0.000 1.050 129 D CA 0.229 54.227 54.000 -0.005 0.000 0.856 129 D CB -0.090 40.711 40.800 0.002 0.000 0.922 129 D HN 0.444 nan 8.370 nan 0.000 0.518 130 L N -1.622 119.573 121.223 -0.047 0.000 5.081 130 L HA -0.292 4.049 4.340 0.002 0.000 0.423 130 L C 1.118 177.891 176.870 -0.160 0.000 1.019 130 L CA 0.787 55.566 54.840 -0.102 0.000 1.223 130 L CB -1.552 40.481 42.059 -0.044 0.000 1.940 130 L HN 0.152 nan 8.230 nan 0.000 0.675 131 R N 0.376 120.806 120.500 -0.116 0.000 2.317 131 R HA 0.197 4.538 4.340 0.002 0.000 0.208 131 R C 0.613 176.834 176.300 -0.131 0.000 0.914 131 R CA 0.805 56.840 56.100 -0.108 0.000 1.060 131 R CB 0.507 30.775 30.300 -0.052 0.000 1.015 131 R HN 0.560 nan 8.270 nan 0.000 0.498 132 S N -1.684 113.901 115.700 -0.191 0.000 2.587 132 S HA 0.369 4.840 4.470 0.002 0.000 0.269 132 S C -1.527 172.949 174.600 -0.207 0.000 1.154 132 S CA -1.213 56.892 58.200 -0.159 0.000 0.824 132 S CB 0.827 64.013 63.200 -0.024 0.000 1.118 132 S HN 0.221 nan 8.310 nan 0.000 0.462 133 W N 0.734 122.065 121.300 0.052 0.000 2.516 133 W HA 0.632 5.293 4.660 0.002 0.000 0.343 133 W C -0.168 176.366 176.519 0.026 0.000 1.094 133 W CA -0.438 56.944 57.345 0.062 0.000 1.250 133 W CB 1.989 31.476 29.460 0.045 0.000 1.308 133 W HN 0.633 nan 8.180 nan 0.000 0.588 134 T N 2.370 117.135 114.554 0.351 0.000 2.786 134 T HA 0.626 4.977 4.350 0.002 0.000 0.283 134 T C -0.520 174.242 174.700 0.103 0.000 0.992 134 T CA -0.525 61.681 62.100 0.177 0.000 0.954 134 T CB 0.946 69.908 68.868 0.156 0.000 0.934 134 T HN 0.472 nan 8.240 nan 0.000 0.440 135 A N 2.018 124.828 122.820 -0.018 0.000 2.303 135 A HA 0.790 5.111 4.320 0.002 0.000 0.320 135 A C 1.257 178.760 177.584 -0.134 0.000 1.192 135 A CA -0.584 51.352 52.037 -0.169 0.000 0.821 135 A CB 0.739 19.565 19.000 -0.290 0.000 1.188 135 A HN 0.934 nan 8.150 nan 0.000 0.492 136 A N 2.247 124.976 122.820 -0.151 0.000 1.902 136 A HA 0.222 4.543 4.320 0.002 0.000 0.217 136 A C 0.852 178.401 177.584 -0.058 0.000 1.181 136 A CA 2.112 54.114 52.037 -0.057 0.000 0.623 136 A CB -0.367 18.640 19.000 0.012 0.000 0.818 136 A HN 0.957 nan 8.150 nan 0.000 0.443 137 D N -4.484 115.841 120.400 -0.125 0.000 2.921 137 D HA 0.210 4.851 4.640 0.002 0.000 0.329 137 D C 0.664 176.850 176.300 -0.189 0.000 1.293 137 D CA -0.159 53.788 54.000 -0.088 0.000 0.964 137 D CB -0.078 40.742 40.800 0.033 0.000 1.435 137 D HN -0.016 nan 8.370 nan 0.000 0.548 138 M N 0.183 119.686 119.600 -0.162 0.000 2.159 138 M HA -0.030 4.451 4.480 0.002 0.000 0.263 138 M C 1.778 177.852 176.300 -0.377 0.000 1.063 138 M CA 2.354 57.519 55.300 -0.224 0.000 1.110 138 M CB -0.262 32.242 32.600 -0.160 0.000 1.374 138 M HN 0.542 nan 8.290 nan 0.000 0.411 139 A N 0.301 122.856 122.820 -0.441 0.000 1.877 139 A HA -0.076 4.245 4.320 0.002 0.000 0.216 139 A C 2.313 179.496 177.584 -0.670 0.000 1.186 139 A CA 1.979 53.605 52.037 -0.685 0.000 0.620 139 A CB -1.275 17.225 19.000 -0.833 0.000 0.822 139 A HN 0.667 nan 8.150 nan 0.000 0.443 140 A N -1.369 121.047 122.820 -0.674 0.000 1.969 140 A HA -0.151 4.170 4.320 0.002 0.000 0.218 140 A C 2.085 179.220 177.584 -0.749 0.000 1.169 140 A CA 1.532 52.944 52.037 -1.042 0.000 0.635 140 A CB -0.422 17.918 19.000 -1.099 0.000 0.810 140 A HN 0.505 nan 8.150 nan 0.000 0.445 141 Q N -0.351 119.106 119.800 -0.572 0.000 2.124 141 Q HA -0.130 4.211 4.340 0.002 0.000 0.202 141 Q C 2.155 177.785 176.000 -0.616 0.000 0.977 141 Q CA 2.018 57.479 55.803 -0.569 0.000 0.850 141 Q CB -0.924 27.593 28.738 -0.370 0.000 0.901 141 Q HN 0.690 nan 8.270 nan 0.000 0.429 142 T N 0.622 114.851 114.554 -0.540 0.000 2.746 142 T HA -0.105 4.246 4.350 0.002 0.000 0.267 142 T C 1.917 176.336 174.700 -0.469 0.000 1.039 142 T CA 1.799 63.623 62.100 -0.460 0.000 1.142 142 T CB -0.326 68.120 68.868 -0.704 0.000 0.866 142 T HN 0.316 nan 8.240 nan 0.000 0.444 143 T N 1.667 115.848 114.554 -0.621 0.000 2.746 143 T HA -0.068 4.283 4.350 0.002 0.000 0.267 143 T C 1.959 176.062 174.700 -0.994 0.000 1.039 143 T CA 1.187 62.816 62.100 -0.785 0.000 1.142 143 T CB -0.177 68.158 68.868 -0.888 0.000 0.866 143 T HN 0.407 nan 8.240 nan 0.000 0.444 144 K N 0.244 120.106 120.400 -0.897 0.000 2.032 144 K HA -0.218 4.103 4.320 0.002 0.000 0.209 144 K C 2.196 178.498 176.600 -0.496 0.000 1.048 144 K CA 1.556 57.357 56.287 -0.809 0.000 0.927 144 K CB -0.175 31.906 32.500 -0.699 0.000 0.712 144 K HN 0.436 nan 8.250 nan 0.000 0.441 145 H N 0.635 119.535 119.070 -0.284 0.000 2.357 145 H HA -0.047 4.510 4.556 0.001 0.000 0.301 145 H C 2.018 177.278 175.328 -0.113 0.000 1.082 145 H CA 1.266 57.217 56.048 -0.162 0.000 1.342 145 H CB -0.010 29.664 29.762 -0.146 0.000 1.389 145 H HN 0.261 nan 8.280 nan 0.000 0.511 146 K N -0.143 120.237 120.400 -0.033 0.000 2.057 146 K HA -0.171 4.150 4.320 0.002 0.000 0.207 146 K C 2.076 178.783 176.600 0.179 0.000 1.049 146 K CA 1.235 57.548 56.287 0.043 0.000 0.931 146 K CB -0.057 32.458 32.500 0.025 0.000 0.714 146 K HN 0.246 nan 8.250 nan 0.000 0.440 147 W N 1.951 123.136 121.300 -0.191 0.000 2.436 147 W HA -0.081 4.579 4.660 0.001 0.000 0.284 147 W C 1.979 178.462 176.519 -0.060 0.000 1.225 147 W CA 0.883 58.117 57.345 -0.185 0.000 1.271 147 W CB -0.423 28.765 29.460 -0.453 0.000 1.114 147 W HN 0.269 nan 8.180 nan 0.000 0.559 148 E N -0.556 119.733 120.200 0.149 0.000 2.216 148 E HA -0.008 4.343 4.350 0.002 0.000 0.192 148 E C 2.143 178.667 176.600 -0.126 0.000 0.988 148 E CA 1.213 57.660 56.400 0.078 0.000 0.834 148 E CB -0.699 29.076 29.700 0.125 0.000 0.772 148 E HN 0.049 nan 8.360 nan 0.000 0.479 149 A N 1.758 124.557 122.820 -0.035 0.000 1.969 149 A HA 0.125 4.446 4.320 0.002 0.000 0.218 149 A C 2.349 179.926 177.584 -0.011 0.000 1.169 149 A CA 1.399 53.410 52.037 -0.043 0.000 0.635 149 A CB -0.375 18.635 19.000 0.017 0.000 0.810 149 A HN 0.369 nan 8.150 nan 0.000 0.445 150 A N -2.088 120.751 122.820 0.032 0.000 2.275 150 A HA 0.264 4.585 4.320 0.002 0.000 0.212 150 A C 0.569 178.250 177.584 0.163 0.000 1.201 150 A CA 0.302 52.398 52.037 0.098 0.000 0.843 150 A CB -0.583 18.445 19.000 0.047 0.000 0.873 150 A HN 0.597 nan 8.150 nan 0.000 0.492 151 H N -1.504 117.610 119.070 0.074 0.000 2.713 151 H HA -0.145 4.412 4.556 0.001 0.000 0.311 151 H C 1.191 176.544 175.328 0.041 0.000 1.175 151 H CA 0.535 56.624 56.048 0.069 0.000 1.143 151 H CB -1.960 27.819 29.762 0.028 0.000 1.434 151 H HN 0.308 nan 8.280 nan 0.000 0.418 152 V N 0.009 119.987 119.914 0.106 0.000 2.343 152 V HA -0.300 3.821 4.120 0.002 0.000 0.247 152 V C 2.672 178.796 176.094 0.051 0.000 1.051 152 V CA 2.125 64.414 62.300 -0.018 0.000 1.036 152 V CB -0.632 31.037 31.823 -0.258 0.000 0.654 152 V HN 0.717 nan 8.190 nan 0.000 0.451 153 A N -0.234 122.712 122.820 0.209 0.000 1.883 153 A HA -0.281 4.040 4.320 0.002 0.000 0.217 153 A C 2.172 179.708 177.584 -0.081 0.000 1.186 153 A CA 2.109 54.108 52.037 -0.064 0.000 0.624 153 A CB -0.504 18.339 19.000 -0.261 0.000 0.822 153 A HN 0.625 nan 8.150 nan 0.000 0.444 154 E N -0.537 119.665 120.200 0.003 0.000 2.150 154 E HA -0.189 4.162 4.350 0.002 0.000 0.193 154 E C 2.285 178.875 176.600 -0.017 0.000 0.985 154 E CA 1.162 57.562 56.400 0.000 0.000 0.814 154 E CB -0.142 29.592 29.700 0.056 0.000 0.752 154 E HN 0.749 nan 8.360 nan 0.000 0.466 155 Q N 0.303 120.090 119.800 -0.022 0.000 2.079 155 Q HA -0.118 4.223 4.340 0.002 0.000 0.200 155 Q C 2.294 178.254 176.000 -0.066 0.000 0.974 155 Q CA 0.971 56.743 55.803 -0.051 0.000 0.840 155 Q CB -0.041 28.645 28.738 -0.088 0.000 0.898 155 Q HN 0.302 nan 8.270 nan 0.000 0.430 156 L N 0.164 121.323 121.223 -0.108 0.000 2.056 156 L HA -0.171 4.170 4.340 0.002 0.000 0.207 156 L C 2.506 179.390 176.870 0.023 0.000 1.078 156 L CA 1.186 55.966 54.840 -0.100 0.000 0.749 156 L CB -0.345 41.596 42.059 -0.197 0.000 0.901 156 L HN 0.150 nan 8.230 nan 0.000 0.433 157 R N 0.001 120.485 120.500 -0.027 0.000 2.081 157 R HA -0.144 4.197 4.340 0.002 0.000 0.235 157 R C 2.454 178.732 176.300 -0.037 0.000 1.131 157 R CA 1.280 57.359 56.100 -0.036 0.000 0.960 157 R CB -0.554 29.699 30.300 -0.077 0.000 0.856 157 R HN 0.357 nan 8.270 nan 0.000 0.436 158 A N 0.533 123.345 122.820 -0.014 0.000 1.948 158 A HA -0.250 4.071 4.320 0.002 0.000 0.220 158 A C 1.996 179.605 177.584 0.041 0.000 1.177 158 A CA 1.484 53.517 52.037 -0.006 0.000 0.636 158 A CB -0.669 18.335 19.000 0.008 0.000 0.815 158 A HN 0.517 nan 8.150 nan 0.000 0.449 159 Y N 0.136 120.415 120.300 -0.035 0.000 2.176 159 Y HA -0.012 4.539 4.550 0.002 0.000 0.291 159 Y C 1.933 177.868 175.900 0.057 0.000 1.122 159 Y CA 1.653 59.761 58.100 0.014 0.000 1.128 159 Y CB -0.271 38.179 38.460 -0.018 0.000 1.005 159 Y HN 0.174 nan 8.280 nan 0.000 0.509 160 L N 0.208 121.502 121.223 0.117 0.000 2.131 160 L HA -0.180 4.161 4.340 0.002 0.000 0.210 160 L C 1.860 178.699 176.870 -0.052 0.000 1.092 160 L CA 1.758 56.655 54.840 0.095 0.000 0.759 160 L CB -0.406 41.801 42.059 0.247 0.000 0.903 160 L HN 0.316 nan 8.230 nan 0.000 0.435 161 E N -0.956 119.088 120.200 -0.260 0.000 2.472 161 E HA 0.060 4.411 4.350 0.002 0.000 0.196 161 E C 1.514 177.928 176.600 -0.311 0.000 1.033 161 E CA 0.394 56.437 56.400 -0.596 0.000 0.886 161 E CB 0.488 29.747 29.700 -0.736 0.000 0.944 161 E HN 0.513 nan 8.360 nan 0.000 0.492 162 G N 0.415 109.111 108.800 -0.173 0.000 2.449 162 G HA2 -0.076 3.885 3.960 0.002 0.000 0.192 162 G HA3 -0.076 3.885 3.960 0.002 0.000 0.192 162 G C 1.333 176.192 174.900 -0.070 0.000 1.776 162 G CA 0.284 45.324 45.100 -0.100 0.000 0.699 162 G HN 0.014 nan 8.290 nan 0.000 0.745 163 T N 0.804 115.326 114.554 -0.053 0.000 2.653 163 T HA -0.283 4.068 4.350 0.002 0.000 0.268 163 T C 2.290 176.993 174.700 0.004 0.000 1.035 163 T CA 1.786 63.911 62.100 0.042 0.000 1.154 163 T CB -0.739 68.207 68.868 0.130 0.000 0.862 163 T HN 0.383 nan 8.240 nan 0.000 0.441 164 c N 1.104 119.471 118.600 -0.388 0.000 2.413 164 c HA -0.061 4.510 4.570 0.002 0.000 0.276 164 c C 2.797 176.913 174.090 0.042 0.000 1.236 164 c CA 0.748 56.926 56.329 -0.252 0.000 1.735 164 c CB -1.257 41.048 42.510 -0.342 0.000 2.031 164 c HN 0.421 nan 8.230 nan 0.000 0.474 165 V N 0.788 120.723 119.914 0.035 0.000 2.427 165 V HA -0.180 3.941 4.120 0.002 0.000 0.248 165 V C 2.392 178.495 176.094 0.015 0.000 1.051 165 V CA 2.325 64.671 62.300 0.076 0.000 1.048 165 V CB -0.804 31.094 31.823 0.125 0.000 0.666 165 V HN 0.613 nan 8.190 nan 0.000 0.456 166 E N -1.035 119.154 120.200 -0.019 0.000 2.051 166 E HA -0.243 4.108 4.350 0.002 0.000 0.192 166 E C 2.057 178.509 176.600 -0.246 0.000 0.991 166 E CA 1.736 58.059 56.400 -0.128 0.000 0.799 166 E CB -0.221 29.375 29.700 -0.173 0.000 0.748 166 E HN 0.712 nan 8.360 nan 0.000 0.449 167 W N 0.733 121.918 121.300 -0.193 0.000 2.388 167 W HA -0.097 4.564 4.660 0.002 0.000 0.294 167 W C 2.169 178.325 176.519 -0.606 0.000 1.212 167 W CA 0.145 57.233 57.345 -0.427 0.000 1.271 167 W CB -0.410 28.880 29.460 -0.284 0.000 1.126 167 W HN 0.120 nan 8.180 nan 0.000 0.535 168 L N 1.236 122.429 121.223 -0.050 0.000 2.012 168 L HA -0.179 4.162 4.340 0.002 0.000 0.210 168 L C 2.272 178.982 176.870 -0.267 0.000 1.073 168 L CA 1.936 56.737 54.840 -0.065 0.000 0.748 168 L CB -0.956 41.095 42.059 -0.014 0.000 0.891 168 L HN -0.058 nan 8.230 nan 0.000 0.431 169 R N -0.840 119.506 120.500 -0.258 0.000 2.091 169 R HA -0.188 4.153 4.340 0.002 0.000 0.238 169 R C 2.463 178.644 176.300 -0.199 0.000 1.136 169 R CA 1.734 57.673 56.100 -0.268 0.000 0.959 169 R CB -0.512 29.801 30.300 0.022 0.000 0.856 169 R HN 0.400 nan 8.270 nan 0.000 0.437 170 R N 0.157 120.512 120.500 -0.241 0.000 2.083 170 R HA -0.202 4.139 4.340 0.002 0.000 0.237 170 R C 1.831 178.064 176.300 -0.112 0.000 1.137 170 R CA 1.775 57.742 56.100 -0.221 0.000 0.951 170 R CB -0.279 29.777 30.300 -0.406 0.000 0.851 170 R HN 0.205 nan 8.270 nan 0.000 0.434 171 Y N 0.943 121.188 120.300 -0.091 0.000 2.145 171 Y HA -0.161 4.390 4.550 0.001 0.000 0.286 171 Y C 2.267 177.782 175.900 -0.642 0.000 1.145 171 Y CA 0.992 58.950 58.100 -0.236 0.000 1.148 171 Y CB -0.800 37.594 38.460 -0.110 0.000 0.981 171 Y HN 0.032 nan 8.280 nan 0.000 0.507 172 L N -0.071 120.894 121.223 -0.430 0.000 2.043 172 L HA -0.277 4.064 4.340 0.002 0.000 0.212 172 L C 2.275 178.985 176.870 -0.266 0.000 1.075 172 L CA 1.764 56.274 54.840 -0.550 0.000 0.752 172 L CB -0.544 40.909 42.059 -1.010 0.000 0.891 172 L HN 0.305 nan 8.230 nan 0.000 0.432 173 E N -0.026 120.120 120.200 -0.090 0.000 2.015 173 E HA -0.182 4.169 4.350 0.002 0.000 0.191 173 E C 1.923 178.501 176.600 -0.037 0.000 0.991 173 E CA 1.422 57.849 56.400 0.045 0.000 0.802 173 E CB -0.216 29.540 29.700 0.095 0.000 0.759 173 E HN 0.553 nan 8.360 nan 0.000 0.447 174 N N 0.044 118.714 118.700 -0.051 0.000 2.149 174 N HA -0.116 4.625 4.740 0.002 0.000 0.188 174 N C 1.391 176.877 175.510 -0.040 0.000 1.019 174 N CA 0.871 53.935 53.050 0.025 0.000 0.857 174 N CB -0.049 38.560 38.487 0.204 0.000 0.997 174 N HN 0.085 nan 8.380 nan 0.000 0.426 175 G N 1.094 109.658 108.800 -0.393 0.000 3.820 175 G HA2 0.034 3.995 3.960 0.002 0.000 0.293 175 G HA3 0.034 3.995 3.960 0.002 0.000 0.293 175 G C 0.998 175.722 174.900 -0.293 0.000 1.152 175 G CA -0.427 44.428 45.100 -0.408 0.000 0.921 175 G HN 0.299 nan 8.290 nan 0.000 0.544 176 K N 0.420 120.728 120.400 -0.155 0.000 2.074 176 K HA -0.165 4.156 4.320 0.002 0.000 0.209 176 K C 1.596 178.181 176.600 -0.026 0.000 1.048 176 K CA 1.593 57.840 56.287 -0.066 0.000 0.926 176 K CB -0.108 32.394 32.500 0.003 0.000 0.713 176 K HN 0.165 nan 8.250 nan 0.000 0.444 177 E N 0.736 120.931 120.200 -0.008 0.000 2.171 177 E HA -0.174 4.177 4.350 0.002 0.000 0.197 177 E C 2.013 178.617 176.600 0.007 0.000 0.997 177 E CA 2.323 58.732 56.400 0.015 0.000 0.810 177 E CB -0.291 29.427 29.700 0.031 0.000 0.738 177 E HN 0.777 nan 8.360 nan 0.000 0.467 178 T N -2.951 111.591 114.554 -0.019 0.000 3.019 178 T HA 0.195 4.546 4.350 0.002 0.000 0.247 178 T C 1.857 176.501 174.700 -0.093 0.000 0.992 178 T CA -0.235 61.835 62.100 -0.051 0.000 1.036 178 T CB -0.342 68.510 68.868 -0.026 0.000 1.063 178 T HN 0.005 nan 8.240 nan 0.000 0.476 179 L N 0.798 121.947 121.223 -0.125 0.000 2.093 179 L HA 0.088 4.429 4.340 0.002 0.000 0.208 179 L C 2.390 179.303 176.870 0.071 0.000 1.085 179 L CA 1.240 56.022 54.840 -0.096 0.000 0.755 179 L CB -0.488 41.351 42.059 -0.366 0.000 0.904 179 L HN 0.322 nan 8.230 nan 0.000 0.435 180 Q N 0.319 120.150 119.800 0.051 0.000 2.222 180 Q HA 0.075 4.416 4.340 0.002 0.000 0.206 180 Q C 0.252 176.355 176.000 0.173 0.000 0.877 180 Q CA -0.244 55.653 55.803 0.156 0.000 0.958 180 Q CB 0.282 29.103 28.738 0.139 0.000 1.075 180 Q HN 0.434 nan 8.270 nan 0.000 0.483 181 R N -0.062 120.536 120.500 0.163 0.000 2.560 181 R HA 0.387 4.728 4.340 0.002 0.000 0.270 181 R C -0.493 175.975 176.300 0.279 0.000 1.074 181 R CA -0.065 56.135 56.100 0.166 0.000 1.140 181 R CB 1.083 31.440 30.300 0.094 0.000 1.073 181 R HN -0.222 nan 8.270 nan 0.000 0.527 182 T N 1.561 116.267 114.554 0.253 0.000 3.008 182 T HA 0.173 4.524 4.350 0.002 0.000 0.328 182 T C -1.582 173.293 174.700 0.291 0.000 1.020 182 T CA -0.838 61.450 62.100 0.313 0.000 1.043 182 T CB 0.559 69.568 68.868 0.235 0.000 1.010 182 T HN 0.613 nan 8.240 nan 0.000 0.466 183 D N 3.960 124.573 120.400 0.355 0.000 2.411 183 D HA 0.474 5.115 4.640 0.002 0.000 0.225 183 D C 0.545 176.956 176.300 0.186 0.000 1.156 183 D CA -0.072 54.079 54.000 0.251 0.000 0.874 183 D CB 1.207 42.158 40.800 0.252 0.000 1.034 183 D HN 0.746 nan 8.370 nan 0.000 0.502 184 A N 4.354 127.256 122.820 0.137 0.000 2.520 184 A HA 0.323 4.644 4.320 0.002 0.000 0.235 184 A C -2.018 175.572 177.584 0.010 0.000 1.065 184 A CA -0.845 51.222 52.037 0.051 0.000 0.764 184 A CB -0.147 18.906 19.000 0.089 0.000 1.002 184 A HN 0.310 nan 8.150 nan 0.000 0.502 185 P HA 0.178 nan 4.420 nan 0.000 0.271 185 P C -0.908 176.455 177.300 0.105 0.000 1.216 185 P CA -0.039 63.097 63.100 0.060 0.000 0.771 185 P CB 0.515 32.154 31.700 -0.102 0.000 0.864 186 K N 1.808 122.308 120.400 0.167 0.000 2.276 186 K HA 0.356 4.677 4.320 0.002 0.000 0.285 186 K C 0.670 177.396 176.600 0.210 0.000 1.062 186 K CA -0.241 56.136 56.287 0.151 0.000 0.918 186 K CB 0.466 33.046 32.500 0.133 0.000 1.055 186 K HN 0.509 nan 8.250 nan 0.000 0.477 187 T N 0.493 115.158 114.554 0.185 0.000 2.932 187 T HA 0.607 4.958 4.350 0.002 0.000 0.289 187 T C -0.626 174.250 174.700 0.294 0.000 1.039 187 T CA -0.910 61.322 62.100 0.221 0.000 1.024 187 T CB 1.262 70.200 68.868 0.117 0.000 1.090 187 T HN 0.896 nan 8.240 nan 0.000 0.496 188 H N -0.213 118.974 119.070 0.195 0.000 2.987 188 H HA 0.634 5.191 4.556 0.002 0.000 0.316 188 H C -1.597 173.918 175.328 0.312 0.000 1.380 188 H CA -1.225 54.935 56.048 0.186 0.000 1.160 188 H CB 1.454 31.280 29.762 0.108 0.000 1.865 188 H HN 0.855 nan 8.280 nan 0.000 0.521 189 M N 2.499 122.296 119.600 0.328 0.000 2.395 189 M HA 0.494 4.975 4.480 0.002 0.000 0.307 189 M C -1.183 175.437 176.300 0.534 0.000 1.091 189 M CA -0.450 55.078 55.300 0.380 0.000 0.919 189 M CB 2.231 35.103 32.600 0.453 0.000 1.662 189 M HN 1.008 nan 8.290 nan 0.000 0.440 190 T N -0.243 114.539 114.554 0.380 0.000 2.950 190 T HA 0.547 4.898 4.350 0.002 0.000 0.288 190 T C -1.008 173.603 174.700 -0.148 0.000 1.035 190 T CA -0.643 61.599 62.100 0.236 0.000 1.028 190 T CB 1.603 70.611 68.868 0.234 0.000 1.109 190 T HN 0.793 nan 8.240 nan 0.000 0.514 191 H N 0.501 119.210 119.070 -0.602 0.000 2.759 191 H HA 0.345 4.902 4.556 0.002 0.000 0.354 191 H C -1.408 173.495 175.328 -0.708 0.000 1.074 191 H CA -0.539 55.006 56.048 -0.839 0.000 1.226 191 H CB 1.540 30.352 29.762 -1.582 0.000 1.648 191 H HN 0.787 nan 8.280 nan 0.000 0.529 192 H N 2.413 121.072 119.070 -0.685 0.000 2.667 192 H HA 0.317 4.874 4.556 0.002 0.000 0.353 192 H C -0.604 174.429 175.328 -0.492 0.000 1.072 192 H CA -0.611 55.190 56.048 -0.411 0.000 1.214 192 H CB 2.045 31.651 29.762 -0.260 0.000 1.600 192 H HN 0.682 nan 8.280 nan 0.000 0.527 193 A N 3.223 125.942 122.820 -0.169 0.000 2.395 193 A HA 0.249 4.570 4.320 0.002 0.000 0.286 193 A C 1.086 178.616 177.584 -0.090 0.000 1.193 193 A CA -0.328 51.633 52.037 -0.127 0.000 0.852 193 A CB -0.043 18.938 19.000 -0.032 0.000 1.118 193 A HN 0.544 nan 8.150 nan 0.000 0.524 194 V N 2.586 122.431 119.914 -0.116 0.000 2.446 194 V HA 0.005 4.126 4.120 0.002 0.000 0.244 194 V C 1.398 177.461 176.094 -0.052 0.000 1.039 194 V CA 2.072 64.318 62.300 -0.090 0.000 1.045 194 V CB -0.702 31.054 31.823 -0.111 0.000 0.681 194 V HN 1.104 nan 8.190 nan 0.000 0.459 195 S N -1.113 114.565 115.700 -0.036 0.000 2.815 195 S HA 0.133 4.604 4.470 0.002 0.000 0.296 195 S C 0.453 175.058 174.600 0.008 0.000 1.224 195 S CA 0.026 58.224 58.200 -0.004 0.000 0.938 195 S CB 0.744 63.952 63.200 0.013 0.000 1.285 195 S HN 0.330 nan 8.310 nan 0.000 0.549 196 D N 0.132 120.559 120.400 0.046 0.000 2.264 196 D HA -0.128 4.513 4.640 0.002 0.000 0.208 196 D C 0.728 176.982 176.300 -0.078 0.000 0.966 196 D CA 1.545 55.558 54.000 0.021 0.000 0.864 196 D CB -0.337 40.531 40.800 0.115 0.000 0.933 196 D HN 0.685 nan 8.370 nan 0.000 0.499 197 H N -0.655 118.403 119.070 -0.020 0.000 3.230 197 H HA 0.366 4.923 4.556 0.002 0.000 0.259 197 H C -0.389 174.919 175.328 -0.032 0.000 1.195 197 H CA -0.348 55.690 56.048 -0.017 0.000 1.112 197 H CB 0.914 30.669 29.762 -0.013 0.000 1.638 197 H HN 0.100 nan 8.280 nan 0.000 0.624 198 E N 0.277 120.501 120.200 0.040 0.000 2.343 198 E HA 0.783 5.134 4.350 0.002 0.000 0.270 198 E C -1.048 175.490 176.600 -0.102 0.000 0.895 198 E CA -1.207 55.172 56.400 -0.035 0.000 0.767 198 E CB 2.890 32.561 29.700 -0.048 0.000 1.248 198 E HN 0.175 nan 8.360 nan 0.000 0.440 199 A N 1.307 124.021 122.820 -0.177 0.000 2.486 199 A HA 0.654 4.975 4.320 0.002 0.000 0.300 199 A C -0.860 176.486 177.584 -0.396 0.000 1.048 199 A CA -0.655 51.191 52.037 -0.318 0.000 0.696 199 A CB 1.902 20.719 19.000 -0.305 0.000 1.278 199 A HN 0.427 nan 8.150 nan 0.000 0.405 200 T N 2.388 116.672 114.554 -0.450 0.000 2.794 200 T HA 0.572 4.923 4.350 0.002 0.000 0.280 200 T C -0.467 173.982 174.700 -0.417 0.000 0.987 200 T CA -0.077 61.794 62.100 -0.382 0.000 0.993 200 T CB 0.402 69.117 68.868 -0.254 0.000 0.939 200 T HN 0.434 nan 8.240 nan 0.000 0.449 201 L N 3.401 124.386 121.223 -0.397 0.000 2.313 201 L HA 0.640 4.981 4.340 0.002 0.000 0.283 201 L C 0.112 176.968 176.870 -0.023 0.000 1.013 201 L CA -0.895 53.802 54.840 -0.239 0.000 0.816 201 L CB 1.560 43.460 42.059 -0.265 0.000 1.236 201 L HN 0.386 nan 8.230 nan 0.000 0.419 202 R N 2.440 122.997 120.500 0.095 0.000 2.393 202 R HA 0.424 4.765 4.340 0.002 0.000 0.315 202 R C -1.226 175.170 176.300 0.161 0.000 0.952 202 R CA -0.240 55.896 56.100 0.060 0.000 0.842 202 R CB 1.430 31.625 30.300 -0.174 0.000 1.163 202 R HN 0.679 nan 8.270 nan 0.000 0.450 203 c N 6.650 125.355 118.600 0.176 0.000 2.255 203 c HA 0.595 5.166 4.570 0.002 0.000 0.326 203 c C -1.028 173.024 174.090 -0.063 0.000 1.258 203 c CA -0.664 55.688 56.329 0.039 0.000 1.676 203 c CB -0.743 41.649 42.510 -0.198 0.000 2.314 203 c HN 0.897 nan 8.230 nan 0.000 0.509 204 W N 4.241 125.479 121.300 -0.103 0.000 2.496 204 W HA 0.629 5.290 4.660 0.002 0.000 0.327 204 W C 0.002 176.553 176.519 0.053 0.000 1.086 204 W CA -0.376 56.954 57.345 -0.025 0.000 1.222 204 W CB 1.501 30.789 29.460 -0.286 0.000 1.304 204 W HN 0.904 nan 8.180 nan 0.000 0.547 205 A N 4.186 127.276 122.820 0.449 0.000 2.353 205 A HA 0.880 5.201 4.320 0.002 0.000 0.299 205 A C -1.456 176.513 177.584 0.642 0.000 1.089 205 A CA -0.551 51.713 52.037 0.377 0.000 0.736 205 A CB 0.631 19.690 19.000 0.099 0.000 1.195 205 A HN 0.683 nan 8.150 nan 0.000 0.447 206 L N 0.921 122.472 121.223 0.547 0.000 2.376 206 L HA 0.548 4.889 4.340 0.002 0.000 0.258 206 L C 0.602 177.646 176.870 0.291 0.000 1.013 206 L CA -0.909 54.181 54.840 0.417 0.000 0.822 206 L CB 2.179 44.425 42.059 0.311 0.000 1.388 206 L HN 0.844 nan 8.230 nan 0.000 0.413 207 S N 0.822 116.584 115.700 0.102 0.000 3.581 207 S HA -0.218 4.253 4.470 0.002 0.000 0.354 207 S C -0.378 174.297 174.600 0.124 0.000 1.059 207 S CA 0.958 59.189 58.200 0.052 0.000 1.060 207 S CB -1.857 61.386 63.200 0.071 0.000 0.908 207 S HN 0.523 nan 8.310 nan 0.000 0.475 208 F N -0.944 119.077 119.950 0.118 0.000 2.470 208 F HA 0.871 5.399 4.527 0.002 0.000 0.329 208 F C -0.485 175.508 175.800 0.322 0.000 1.072 208 F CA -1.591 56.441 58.000 0.053 0.000 0.989 208 F CB 0.854 39.698 39.000 -0.260 0.000 1.193 208 F HN 0.075 nan 8.300 nan 0.000 0.481 209 Y N 3.161 123.724 120.300 0.438 0.000 2.480 209 Y HA 0.478 5.029 4.550 0.002 0.000 0.329 209 Y C -2.885 173.339 175.900 0.538 0.000 1.127 209 Y CA -2.333 56.065 58.100 0.497 0.000 1.037 209 Y CB 2.376 41.036 38.460 0.332 0.000 1.320 209 Y HN 0.540 nan 8.280 nan 0.000 0.446 210 P HA 0.155 nan 4.420 nan 0.000 0.275 210 P C -0.103 177.137 177.300 -0.099 0.000 1.270 210 P CA 0.516 63.179 63.100 -0.728 0.000 0.791 210 P CB 0.877 32.253 31.700 -0.540 0.000 1.089 211 A N -0.812 121.723 122.820 -0.475 0.000 2.015 211 A HA -0.108 4.213 4.320 0.002 0.000 0.219 211 A C 1.140 178.706 177.584 -0.030 0.000 1.163 211 A CA 1.004 52.747 52.037 -0.491 0.000 0.646 211 A CB -1.105 17.165 19.000 -1.217 0.000 0.806 211 A HN 0.589 nan 8.150 nan 0.000 0.448 212 E N 0.060 120.178 120.200 -0.135 0.000 2.493 212 E HA 0.365 4.716 4.350 0.002 0.000 0.255 212 E C -0.518 176.033 176.600 -0.082 0.000 0.999 212 E CA 0.484 56.809 56.400 -0.124 0.000 0.934 212 E CB -0.061 29.529 29.700 -0.183 0.000 0.940 212 E HN 0.424 nan 8.360 nan 0.000 0.473 213 I N 2.854 123.375 120.570 -0.083 0.000 2.984 213 I HA 0.362 4.533 4.170 0.002 0.000 0.303 213 I C -1.383 174.663 176.117 -0.118 0.000 1.381 213 I CA -0.425 60.797 61.300 -0.131 0.000 0.988 213 I CB 2.332 40.114 38.000 -0.364 0.000 1.307 213 I HN 0.446 nan 8.210 nan 0.000 0.460 214 T N 6.223 120.707 114.554 -0.116 0.000 2.881 214 T HA 0.559 4.910 4.350 0.002 0.000 0.291 214 T C -0.986 173.660 174.700 -0.090 0.000 0.990 214 T CA -0.367 61.681 62.100 -0.087 0.000 0.976 214 T CB 1.153 69.980 68.868 -0.068 0.000 0.970 214 T HN 0.270 nan 8.240 nan 0.000 0.438 215 L N 4.089 125.261 121.223 -0.085 0.000 2.349 215 L HA 0.711 5.052 4.340 0.002 0.000 0.278 215 L C 0.250 177.072 176.870 -0.080 0.000 0.996 215 L CA -0.764 54.013 54.840 -0.105 0.000 0.825 215 L CB 1.836 43.827 42.059 -0.113 0.000 1.243 215 L HN 0.745 nan 8.230 nan 0.000 0.412 216 T N -2.147 112.353 114.554 -0.090 0.000 2.903 216 T HA 0.576 4.927 4.350 0.002 0.000 0.299 216 T C -1.189 173.497 174.700 -0.024 0.000 1.093 216 T CA -0.736 61.358 62.100 -0.010 0.000 1.002 216 T CB 1.496 70.374 68.868 0.016 0.000 1.127 216 T HN 0.350 nan 8.240 nan 0.000 0.488 217 W N 0.872 122.252 121.300 0.134 0.000 2.570 217 W HA 0.620 5.281 4.660 0.002 0.000 0.337 217 W C 0.114 176.733 176.519 0.168 0.000 1.067 217 W CA -0.583 56.875 57.345 0.187 0.000 1.229 217 W CB 1.811 31.376 29.460 0.175 0.000 1.355 217 W HN 0.642 nan 8.180 nan 0.000 0.555 218 Q N 2.364 122.469 119.800 0.509 0.000 2.372 218 Q HA 0.505 4.846 4.340 0.002 0.000 0.273 218 Q C -0.989 175.155 176.000 0.239 0.000 1.078 218 Q CA -1.334 54.641 55.803 0.288 0.000 0.806 218 Q CB 3.276 32.125 28.738 0.185 0.000 1.332 218 Q HN 0.413 nan 8.270 nan 0.000 0.435 219 R N 1.695 122.216 120.500 0.035 0.000 2.439 219 R HA 0.200 4.541 4.340 0.002 0.000 0.310 219 R C -1.084 175.136 176.300 -0.135 0.000 0.955 219 R CA -0.181 55.779 56.100 -0.234 0.000 0.853 219 R CB 0.728 30.749 30.300 -0.466 0.000 1.171 219 R HN 0.634 nan 8.270 nan 0.000 0.449 220 D N 3.525 123.855 120.400 -0.116 0.000 2.772 220 D HA -0.173 4.468 4.640 0.002 0.000 0.233 220 D C 0.669 176.963 176.300 -0.011 0.000 1.143 220 D CA 1.957 55.925 54.000 -0.052 0.000 0.700 220 D CB -1.083 39.678 40.800 -0.065 0.000 1.076 220 D HN 1.079 nan 8.370 nan 0.000 0.430 221 G N -0.941 107.871 108.800 0.022 0.000 2.155 221 G HA2 -0.327 3.634 3.960 0.002 0.000 0.257 221 G HA3 -0.327 3.634 3.960 0.002 0.000 0.257 221 G C -0.044 174.858 174.900 0.003 0.000 0.983 221 G CA 0.609 45.725 45.100 0.027 0.000 0.676 221 G HN 0.413 nan 8.290 nan 0.000 0.528 222 E N 0.859 121.061 120.200 0.004 0.000 2.199 222 E HA 0.337 4.688 4.350 0.002 0.000 0.269 222 E C -0.559 176.055 176.600 0.022 0.000 0.899 222 E CA -0.889 55.511 56.400 -0.001 0.000 0.772 222 E CB 1.148 30.844 29.700 -0.007 0.000 1.155 222 E HN 0.201 nan 8.360 nan 0.000 0.408 223 D N 1.983 122.393 120.400 0.016 0.000 2.583 223 D HA -0.053 4.588 4.640 0.002 0.000 0.232 223 D C 0.007 176.355 176.300 0.080 0.000 1.128 223 D CA 0.841 54.868 54.000 0.046 0.000 0.859 223 D CB 0.529 41.343 40.800 0.023 0.000 1.169 223 D HN 0.175 nan 8.370 nan 0.000 0.481 224 Q N 1.160 121.049 119.800 0.149 0.000 2.333 224 Q HA 0.356 4.697 4.340 0.002 0.000 0.268 224 Q C -0.135 175.966 176.000 0.168 0.000 1.007 224 Q CA -0.342 55.559 55.803 0.164 0.000 0.810 224 Q CB 1.594 30.481 28.738 0.248 0.000 1.264 224 Q HN 0.277 nan 8.270 nan 0.000 0.452 225 T N 1.823 116.441 114.554 0.105 0.000 2.989 225 T HA 0.119 4.470 4.350 0.002 0.000 0.250 225 T C -0.369 174.362 174.700 0.052 0.000 0.981 225 T CA -0.028 62.123 62.100 0.084 0.000 0.980 225 T CB 0.328 69.231 68.868 0.059 0.000 1.133 225 T HN 0.522 nan 8.240 nan 0.000 0.489 226 Q N 2.524 122.350 119.800 0.044 0.000 2.286 226 Q HA 0.036 4.377 4.340 0.002 0.000 0.290 226 Q C -0.198 175.803 176.000 0.002 0.000 1.049 226 Q CA 0.726 56.543 55.803 0.023 0.000 0.923 226 Q CB -0.122 28.632 28.738 0.027 0.000 1.183 226 Q HN 0.207 nan 8.270 nan 0.000 0.383 227 D N 2.070 122.460 120.400 -0.017 0.000 2.772 227 D HA -0.167 4.474 4.640 0.002 0.000 0.233 227 D C -0.778 175.472 176.300 -0.083 0.000 1.143 227 D CA 1.448 55.417 54.000 -0.051 0.000 0.700 227 D CB -1.470 39.289 40.800 -0.068 0.000 1.076 227 D HN 0.681 nan 8.370 nan 0.000 0.430 228 T N -2.582 111.947 114.554 -0.040 0.000 2.932 228 T HA 0.665 5.016 4.350 0.002 0.000 0.289 228 T C -0.338 174.380 174.700 0.031 0.000 1.039 228 T CA -0.850 61.234 62.100 -0.026 0.000 1.024 228 T CB 3.429 72.324 68.868 0.044 0.000 1.090 228 T HN 0.145 nan 8.240 nan 0.000 0.496 229 E N 1.281 121.535 120.200 0.091 0.000 2.263 229 E HA 0.553 4.904 4.350 0.002 0.000 0.268 229 E C -1.897 174.756 176.600 0.089 0.000 0.884 229 E CA -0.922 55.534 56.400 0.094 0.000 0.766 229 E CB 1.939 31.731 29.700 0.153 0.000 1.196 229 E HN 0.743 nan 8.360 nan 0.000 0.416 230 L N 6.070 127.253 121.223 -0.066 0.000 2.376 230 L HA 0.532 4.873 4.340 0.002 0.000 0.275 230 L C -0.788 175.856 176.870 -0.376 0.000 0.987 230 L CA -0.899 53.833 54.840 -0.179 0.000 0.828 230 L CB 1.450 43.472 42.059 -0.061 0.000 1.249 230 L HN 0.529 nan 8.230 nan 0.000 0.409 231 V N 1.514 120.995 119.914 -0.721 0.000 2.785 231 V HA 0.406 4.527 4.120 0.002 0.000 0.300 231 V C 0.252 176.122 176.094 -0.374 0.000 1.062 231 V CA -0.680 61.221 62.300 -0.666 0.000 1.029 231 V CB 1.466 32.645 31.823 -1.073 0.000 1.024 231 V HN 0.954 nan 8.190 nan 0.000 0.477 232 E N 1.954 122.005 120.200 -0.249 0.000 2.413 232 E HA 0.083 4.434 4.350 0.002 0.000 0.263 232 E C -0.113 176.424 176.600 -0.105 0.000 1.015 232 E CA -0.296 56.017 56.400 -0.143 0.000 0.916 232 E CB 0.593 30.231 29.700 -0.103 0.000 0.947 232 E HN 0.889 nan 8.360 nan 0.000 0.440 233 T N 5.040 119.570 114.554 -0.039 0.000 2.928 233 T HA 0.104 4.455 4.350 0.002 0.000 0.305 233 T C 0.070 174.819 174.700 0.081 0.000 1.035 233 T CA 0.121 62.256 62.100 0.060 0.000 1.145 233 T CB 0.168 69.084 68.868 0.079 0.000 0.963 233 T HN 0.461 nan 8.240 nan 0.000 0.545 234 R N 2.999 123.591 120.500 0.153 0.000 2.795 234 R HA 0.608 4.949 4.340 0.002 0.000 0.275 234 R C -3.293 173.145 176.300 0.231 0.000 0.981 234 R CA -2.489 53.707 56.100 0.160 0.000 0.917 234 R CB 1.462 31.811 30.300 0.082 0.000 1.202 234 R HN 0.268 nan 8.270 nan 0.000 0.469 235 P HA 0.121 nan 4.420 nan 0.000 0.280 235 P C -0.052 177.157 177.300 -0.151 0.000 1.244 235 P CA -0.247 62.760 63.100 -0.156 0.000 0.784 235 P CB 1.725 33.356 31.700 -0.114 0.000 0.913 236 A N 3.159 125.830 122.820 -0.248 0.000 2.066 236 A HA 0.267 4.588 4.320 0.002 0.000 0.218 236 A C 1.658 179.174 177.584 -0.114 0.000 1.157 236 A CA 1.366 53.323 52.037 -0.133 0.000 0.670 236 A CB -1.308 17.610 19.000 -0.138 0.000 0.804 236 A HN 0.708 nan 8.150 nan 0.000 0.453 237 G N -0.218 108.486 108.800 -0.160 0.000 2.176 237 G HA2 -0.242 3.719 3.960 0.002 0.000 0.232 237 G HA3 -0.242 3.719 3.960 0.002 0.000 0.232 237 G C 0.209 175.043 174.900 -0.109 0.000 0.986 237 G CA 0.826 45.859 45.100 -0.111 0.000 0.643 237 G HN 0.866 nan 8.290 nan 0.000 0.522 238 D N -0.868 119.450 120.400 -0.136 0.000 2.513 238 D HA 0.452 5.093 4.640 0.002 0.000 0.222 238 D C 1.611 177.836 176.300 -0.125 0.000 1.210 238 D CA 0.567 54.502 54.000 -0.107 0.000 0.825 238 D CB -0.211 40.540 40.800 -0.082 0.000 1.037 238 D HN 1.513 nan 8.370 nan 0.000 0.506 239 G N 0.013 108.702 108.800 -0.185 0.000 2.195 239 G HA2 -0.228 3.733 3.960 0.002 0.000 0.224 239 G HA3 -0.228 3.733 3.960 0.002 0.000 0.224 239 G C 0.474 175.233 174.900 -0.235 0.000 0.990 239 G CA 0.339 45.336 45.100 -0.172 0.000 0.639 239 G HN 0.839 nan 8.290 nan 0.000 0.514 240 T N -1.526 112.824 114.554 -0.340 0.000 2.938 240 T HA 0.833 5.184 4.350 0.002 0.000 0.285 240 T C -0.229 173.988 174.700 -0.804 0.000 1.028 240 T CA -0.836 61.072 62.100 -0.320 0.000 1.005 240 T CB 2.285 71.085 68.868 -0.114 0.000 1.157 240 T HN 0.419 nan 8.240 nan 0.000 0.550 241 F N -0.288 119.411 119.950 -0.417 0.000 2.618 241 F HA 0.652 5.180 4.527 0.002 0.000 0.332 241 F C 0.378 175.618 175.800 -0.933 0.000 1.061 241 F CA -0.960 56.654 58.000 -0.643 0.000 0.974 241 F CB 2.286 40.864 39.000 -0.704 0.000 1.310 241 F HN 0.588 nan 8.300 nan 0.000 0.491 242 Q N 0.816 120.480 119.800 -0.226 0.000 2.456 242 Q HA 0.661 5.002 4.340 0.002 0.000 0.283 242 Q C -1.509 174.719 176.000 0.380 0.000 1.084 242 Q CA -1.344 54.549 55.803 0.149 0.000 0.801 242 Q CB 3.836 32.726 28.738 0.254 0.000 1.434 242 Q HN 0.544 nan 8.270 nan 0.000 0.419 243 K N 1.252 121.948 120.400 0.494 0.000 2.598 243 K HA 0.415 4.736 4.320 0.002 0.000 0.271 243 K C -2.081 174.607 176.600 0.147 0.000 0.947 243 K CA -0.563 55.855 56.287 0.219 0.000 0.854 243 K CB 1.787 34.433 32.500 0.244 0.000 1.401 243 K HN 0.771 nan 8.250 nan 0.000 0.415 244 W N 1.114 122.302 121.300 -0.187 0.000 3.083 244 W HA 0.822 5.483 4.660 0.002 0.000 0.333 244 W C -1.921 174.467 176.519 -0.218 0.000 1.217 244 W CA -1.092 56.022 57.345 -0.385 0.000 1.170 244 W CB 1.439 30.277 29.460 -1.037 0.000 1.437 244 W HN 0.678 nan 8.180 nan 0.000 0.557 245 A N 1.502 124.528 122.820 0.343 0.000 2.374 245 A HA 0.857 5.178 4.320 0.002 0.000 0.305 245 A C -1.244 176.781 177.584 0.735 0.000 1.053 245 A CA -0.501 51.806 52.037 0.450 0.000 0.726 245 A CB 1.250 20.395 19.000 0.241 0.000 1.229 245 A HN 1.228 nan 8.150 nan 0.000 0.431 246 A N 1.064 124.269 122.820 0.642 0.000 2.380 246 A HA 0.886 5.207 4.320 0.002 0.000 0.315 246 A C -1.010 176.504 177.584 -0.117 0.000 1.101 246 A CA -0.665 51.537 52.037 0.276 0.000 0.771 246 A CB 1.727 20.769 19.000 0.070 0.000 1.287 246 A HN 2.081 nan 8.150 nan 0.000 0.436 247 V N 1.732 121.309 119.914 -0.562 0.000 2.808 247 V HA 0.575 4.696 4.120 0.002 0.000 0.308 247 V C -1.132 174.616 176.094 -0.577 0.000 1.099 247 V CA -0.485 61.394 62.300 -0.702 0.000 0.920 247 V CB 2.128 33.198 31.823 -1.256 0.000 1.014 247 V HN 0.826 nan 8.190 nan 0.000 0.425 248 V N 7.049 126.725 119.914 -0.396 0.000 2.432 248 V HA 0.562 4.683 4.120 0.002 0.000 0.275 248 V C 0.116 175.984 176.094 -0.377 0.000 1.043 248 V CA 0.054 62.156 62.300 -0.330 0.000 0.925 248 V CB 1.314 33.021 31.823 -0.193 0.000 0.985 248 V HN 0.913 nan 8.190 nan 0.000 0.466 249 V N 3.733 123.395 119.914 -0.420 0.000 2.960 249 V HA 0.765 4.886 4.120 0.002 0.000 0.315 249 V C -2.846 173.166 176.094 -0.137 0.000 1.087 249 V CA -3.019 59.047 62.300 -0.391 0.000 0.982 249 V CB 2.035 33.389 31.823 -0.782 0.000 1.039 249 V HN 0.638 nan 8.190 nan 0.000 0.437 250 P HA 0.191 nan 4.420 nan 0.000 0.271 250 P C -0.010 177.313 177.300 0.038 0.000 1.216 250 P CA 0.261 63.388 63.100 0.046 0.000 0.771 250 P CB 0.695 32.452 31.700 0.095 0.000 0.864 251 S N 2.594 118.310 115.700 0.027 0.000 2.575 251 S HA 0.272 4.743 4.470 0.002 0.000 0.295 251 S C 1.553 176.179 174.600 0.043 0.000 1.267 251 S CA 1.276 59.488 58.200 0.020 0.000 1.074 251 S CB -1.311 61.878 63.200 -0.019 0.000 0.829 251 S HN 0.877 nan 8.310 nan 0.000 0.497 252 G N 4.088 112.927 108.800 0.066 0.000 2.241 252 G HA2 -0.228 3.733 3.960 0.002 0.000 0.244 252 G HA3 -0.228 3.733 3.960 0.002 0.000 0.244 252 G C 0.448 175.411 174.900 0.104 0.000 0.998 252 G CA 0.449 45.593 45.100 0.075 0.000 0.621 252 G HN 0.697 nan 8.290 nan 0.000 0.519 253 Q N 0.008 119.886 119.800 0.130 0.000 2.201 253 Q HA 0.333 4.674 4.340 0.002 0.000 0.217 253 Q C 1.628 177.799 176.000 0.286 0.000 0.860 253 Q CA 0.142 56.058 55.803 0.188 0.000 0.984 253 Q CB 0.311 29.173 28.738 0.206 0.000 1.095 253 Q HN 0.577 nan 8.270 nan 0.000 0.477 254 E N 1.350 121.682 120.200 0.219 0.000 2.070 254 E HA -0.227 4.124 4.350 0.002 0.000 0.197 254 E C 1.325 178.148 176.600 0.371 0.000 1.004 254 E CA 1.358 57.900 56.400 0.238 0.000 0.805 254 E CB 0.040 29.849 29.700 0.182 0.000 0.744 254 E HN 0.339 nan 8.360 nan 0.000 0.451 255 Q N -0.022 119.962 119.800 0.308 0.000 2.541 255 Q HA -0.024 4.317 4.340 0.002 0.000 0.215 255 Q C 1.348 177.485 176.000 0.228 0.000 0.977 255 Q CA 0.380 56.344 55.803 0.267 0.000 0.934 255 Q CB 0.063 28.910 28.738 0.182 0.000 0.988 255 Q HN 0.217 nan 8.270 nan 0.000 0.521 256 R N -0.761 119.880 120.500 0.235 0.000 2.297 256 R HA 0.055 4.396 4.340 0.002 0.000 0.197 256 R C -0.258 176.051 176.300 0.015 0.000 0.943 256 R CA 0.275 56.420 56.100 0.076 0.000 1.038 256 R CB 0.384 30.663 30.300 -0.035 0.000 0.957 256 R HN 0.128 nan 8.270 nan 0.000 0.484 257 Y N 0.464 120.875 120.300 0.185 0.000 2.387 257 Y HA 0.286 4.837 4.550 0.002 0.000 0.336 257 Y C 0.597 176.737 175.900 0.399 0.000 1.067 257 Y CA -0.807 57.462 58.100 0.282 0.000 1.114 257 Y CB 1.966 40.545 38.460 0.198 0.000 1.208 257 Y HN -0.132 nan 8.280 nan 0.000 0.458 258 T N -1.112 113.803 114.554 0.601 0.000 2.912 258 T HA 0.479 4.830 4.350 0.002 0.000 0.299 258 T C -1.137 173.607 174.700 0.073 0.000 1.052 258 T CA -0.849 61.434 62.100 0.304 0.000 0.996 258 T CB 1.069 70.022 68.868 0.141 0.000 1.070 258 T HN 0.819 nan 8.240 nan 0.000 0.465 259 c N 4.183 122.508 118.600 -0.458 0.000 2.341 259 c HA 0.655 5.226 4.570 0.002 0.000 0.338 259 c C -0.451 173.274 174.090 -0.608 0.000 1.257 259 c CA -0.318 55.509 56.329 -0.836 0.000 1.883 259 c CB -0.623 41.192 42.510 -1.158 0.000 2.334 259 c HN 1.011 nan 8.230 nan 0.000 0.524 260 H N 4.094 122.990 119.070 -0.290 0.000 2.529 260 H HA 0.541 5.098 4.556 0.002 0.000 0.348 260 H C -0.909 174.326 175.328 -0.155 0.000 1.079 260 H CA -0.351 55.602 56.048 -0.157 0.000 1.198 260 H CB 1.937 31.642 29.762 -0.095 0.000 1.521 260 H HN 0.520 nan 8.280 nan 0.000 0.514 261 V N 4.074 123.966 119.914 -0.037 0.000 2.444 261 V HA 0.220 4.341 4.120 0.002 0.000 0.294 261 V C -0.330 175.749 176.094 -0.026 0.000 1.022 261 V CA -0.783 61.481 62.300 -0.060 0.000 0.850 261 V CB 1.843 33.617 31.823 -0.082 0.000 0.992 261 V HN 0.717 nan 8.190 nan 0.000 0.426 262 Q N 4.273 124.052 119.800 -0.036 0.000 2.331 262 Q HA 0.611 4.952 4.340 0.002 0.000 0.267 262 Q C -1.047 174.948 176.000 -0.009 0.000 1.006 262 Q CA -0.567 55.224 55.803 -0.020 0.000 0.818 262 Q CB 2.617 31.335 28.738 -0.034 0.000 1.276 262 Q HN 0.821 nan 8.270 nan 0.000 0.450 263 H N 1.266 120.277 119.070 -0.099 0.000 3.046 263 H HA 0.054 4.611 4.556 0.002 0.000 0.363 263 H C -0.114 175.186 175.328 -0.047 0.000 1.203 263 H CA -0.264 55.718 56.048 -0.110 0.000 1.169 263 H CB 2.141 31.806 29.762 -0.161 0.000 1.851 263 H HN 0.901 nan 8.280 nan 0.000 0.546 264 E N 2.278 122.177 120.200 -0.502 0.000 2.219 264 E HA -0.111 4.240 4.350 0.002 0.000 0.198 264 E C 1.336 177.953 176.600 0.030 0.000 0.998 264 E CA 1.446 57.712 56.400 -0.222 0.000 0.818 264 E CB -0.247 29.278 29.700 -0.291 0.000 0.741 264 E HN 0.759 nan 8.360 nan 0.000 0.477 265 G N 0.372 109.353 108.800 0.302 0.000 2.920 265 G HA2 0.053 4.014 3.960 0.002 0.000 0.208 265 G HA3 0.053 4.014 3.960 0.002 0.000 0.208 265 G C 0.452 175.464 174.900 0.188 0.000 1.159 265 G CA -0.209 45.070 45.100 0.298 0.000 0.784 265 G HN 0.072 nan 8.290 nan 0.000 0.535 266 L N 0.757 122.074 121.223 0.157 0.000 2.272 266 L HA 0.291 4.632 4.340 0.002 0.000 0.289 266 L C -1.370 175.536 176.870 0.060 0.000 1.032 266 L CA -1.861 53.035 54.840 0.092 0.000 0.810 266 L CB 2.190 44.295 42.059 0.077 0.000 1.205 266 L HN -0.098 nan 8.230 nan 0.000 0.422 267 P HA -0.114 nan 4.420 nan 0.000 0.219 267 P C -0.143 177.174 177.300 0.028 0.000 1.146 267 P CA 1.208 64.329 63.100 0.036 0.000 0.808 267 P CB 0.207 31.927 31.700 0.033 0.000 0.779 268 K N -1.071 119.347 120.400 0.029 0.000 2.498 268 K HA 0.408 4.729 4.320 0.002 0.000 0.254 268 K C -3.006 173.610 176.600 0.027 0.000 0.933 268 K CA -2.474 53.828 56.287 0.025 0.000 0.806 268 K CB 1.709 34.222 32.500 0.023 0.000 1.301 268 K HN -0.328 nan 8.250 nan 0.000 0.432 269 P HA 0.056 nan 4.420 nan 0.000 0.268 269 P C -0.830 176.488 177.300 0.030 0.000 1.204 269 P CA -0.001 63.118 63.100 0.031 0.000 0.768 269 P CB 0.410 32.135 31.700 0.042 0.000 0.842 270 L N 2.381 123.610 121.223 0.010 0.000 2.399 270 L HA 0.424 4.765 4.340 0.002 0.000 0.266 270 L C 0.640 177.469 176.870 -0.067 0.000 1.114 270 L CA -0.029 54.801 54.840 -0.016 0.000 0.804 270 L CB 0.747 42.794 42.059 -0.021 0.000 1.146 270 L HN 0.287 nan 8.230 nan 0.000 0.451 271 T N 3.556 118.045 114.554 -0.109 0.000 2.840 271 T HA 0.571 4.922 4.350 0.002 0.000 0.287 271 T C -0.408 174.175 174.700 -0.195 0.000 0.991 271 T CA -0.463 61.472 62.100 -0.276 0.000 0.964 271 T CB 1.093 69.819 68.868 -0.236 0.000 0.954 271 T HN 0.264 nan 8.240 nan 0.000 0.438 272 L N 3.171 124.252 121.223 -0.237 0.000 2.334 272 L HA 0.722 5.063 4.340 0.002 0.000 0.276 272 L C 0.130 176.982 176.870 -0.031 0.000 1.014 272 L CA -0.998 53.784 54.840 -0.097 0.000 0.815 272 L CB 2.058 44.080 42.059 -0.063 0.000 1.268 272 L HN 0.405 nan 8.230 nan 0.000 0.428 273 R N 1.895 122.438 120.500 0.071 0.000 2.725 273 R HA 0.250 4.591 4.340 0.002 0.000 0.277 273 R C -1.316 175.125 176.300 0.234 0.000 0.987 273 R CA -0.684 55.521 56.100 0.175 0.000 0.901 273 R CB 2.301 32.671 30.300 0.116 0.000 1.207 273 R HN 0.718 nan 8.270 nan 0.000 0.463 274 W N 4.579 125.960 121.300 0.136 0.000 2.565 274 W HA 0.097 4.758 4.660 0.002 0.000 0.325 274 W C -1.136 175.410 176.519 0.045 0.000 1.408 274 W CA 0.258 57.663 57.345 0.100 0.000 1.350 274 W CB 0.757 30.285 29.460 0.113 0.000 1.426 274 W HN 0.545 nan 8.180 nan 0.000 0.538 275 E N 7.563 127.347 120.200 -0.694 0.000 2.063 275 E HA 0.280 4.631 4.350 0.002 0.000 0.265 275 E C -1.668 174.301 176.600 -1.052 0.000 0.919 275 E CA -1.512 54.499 56.400 -0.649 0.000 0.756 275 E CB 0.938 30.430 29.700 -0.345 0.000 1.120 275 E HN 0.256 nan 8.360 nan 0.000 0.414 276 P HA 0.000 nan 4.420 nan 0.000 0.216 276 P CA 0.000 62.733 63.100 -0.611 0.000 0.800 276 P CB 0.000 31.577 31.700 -0.205 0.000 0.726