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 2gtz_1_D 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 3.969 3.960 0.015 0.000 0.244 1 G C 0.000 174.707 174.900 -0.322 0.000 0.946 1 G CA 0.000 45.006 45.100 -0.157 0.000 0.502 2 S N 1.368 116.866 115.700 -0.337 0.000 2.593 2 S HA 0.656 5.135 4.470 0.015 0.000 0.269 2 S C -0.094 174.141 174.600 -0.609 0.000 1.334 2 S CA -0.252 57.740 58.200 -0.346 0.000 1.015 2 S CB 0.972 64.054 63.200 -0.197 0.000 0.912 2 S HN 0.585 nan 8.310 nan 0.000 0.541 3 H N -0.013 118.958 119.070 -0.165 0.000 2.980 3 H HA 0.571 5.136 4.556 0.015 0.000 0.367 3 H C -0.685 174.594 175.328 -0.082 0.000 1.206 3 H CA -0.619 55.339 56.048 -0.150 0.000 1.126 3 H CB 1.990 31.592 29.762 -0.267 0.000 1.838 3 H HN 0.706 nan 8.280 nan 0.000 0.552 4 S N 1.356 117.123 115.700 0.112 0.000 2.548 4 S HA 0.629 5.107 4.470 0.015 0.000 0.286 4 S C -0.590 174.100 174.600 0.149 0.000 1.098 4 S CA -0.938 57.325 58.200 0.105 0.000 0.930 4 S CB 2.605 65.842 63.200 0.062 0.000 1.070 4 S HN 0.590 nan 8.310 nan 0.000 0.480 5 M N 2.778 122.483 119.600 0.174 0.000 2.321 5 M HA 0.615 5.104 4.480 0.015 0.000 0.315 5 M C -1.416 174.976 176.300 0.153 0.000 1.052 5 M CA -0.398 55.030 55.300 0.213 0.000 0.936 5 M CB 1.333 34.100 32.600 0.278 0.000 1.639 5 M HN 0.754 nan 8.290 nan 0.000 0.433 6 R N 3.853 124.385 120.500 0.053 0.000 2.621 6 R HA 0.435 4.784 4.340 0.015 0.000 0.284 6 R C -2.089 173.956 176.300 -0.426 0.000 0.998 6 R CA -0.562 55.433 56.100 -0.175 0.000 0.895 6 R CB 1.916 32.021 30.300 -0.325 0.000 1.195 6 R HN 0.734 nan 8.270 nan 0.000 0.450 7 Y N 1.432 121.452 120.300 -0.466 0.000 2.377 7 Y HA 0.507 5.065 4.550 0.014 0.000 0.339 7 Y C -0.231 175.045 175.900 -1.040 0.000 1.011 7 Y CA -0.575 57.117 58.100 -0.680 0.000 1.093 7 Y CB 1.648 39.659 38.460 -0.747 0.000 1.201 7 Y HN 0.372 nan 8.280 nan 0.000 0.455 8 F N 3.213 122.828 119.950 -0.558 0.000 2.507 8 F HA 0.583 5.119 4.527 0.015 0.000 0.325 8 F C -1.157 174.194 175.800 -0.748 0.000 1.116 8 F CA -1.026 56.713 58.000 -0.435 0.000 0.930 8 F CB 1.202 40.071 39.000 -0.217 0.000 1.146 8 F HN 0.216 nan 8.300 nan 0.000 0.447 9 F N 0.586 120.539 119.950 0.005 0.000 2.540 9 F HA 0.652 5.188 4.527 0.013 0.000 0.317 9 F C -0.188 175.476 175.800 -0.226 0.000 1.104 9 F CA -0.860 57.025 58.000 -0.190 0.000 0.913 9 F CB 2.467 41.407 39.000 -0.100 0.000 1.170 9 F HN 0.209 nan 8.300 nan 0.000 0.450 10 T N 1.321 115.770 114.554 -0.174 0.000 2.879 10 T HA 0.506 4.865 4.350 0.015 0.000 0.290 10 T C -0.982 173.669 174.700 -0.081 0.000 0.993 10 T CA -0.775 61.258 62.100 -0.111 0.000 0.975 10 T CB 1.729 70.541 68.868 -0.094 0.000 0.981 10 T HN 0.512 nan 8.240 nan 0.000 0.439 11 S N 2.080 117.798 115.700 0.031 0.000 2.521 11 S HA 0.769 5.248 4.470 0.015 0.000 0.295 11 S C -1.007 173.674 174.600 0.135 0.000 1.098 11 S CA -0.523 57.781 58.200 0.175 0.000 0.999 11 S CB 0.864 64.258 63.200 0.323 0.000 1.034 11 S HN 0.496 nan 8.310 nan 0.000 0.483 12 V N 4.285 124.275 119.914 0.127 0.000 2.483 12 V HA 0.505 4.634 4.120 0.015 0.000 0.297 12 V C 0.110 176.267 176.094 0.107 0.000 1.027 12 V CA -0.898 61.459 62.300 0.095 0.000 0.855 12 V CB 1.759 33.609 31.823 0.046 0.000 0.995 12 V HN 0.972 nan 8.190 nan 0.000 0.424 13 S N 4.867 120.639 115.700 0.121 0.000 2.580 13 S HA 0.621 5.100 4.470 0.015 0.000 0.274 13 S C -0.001 174.642 174.600 0.072 0.000 1.329 13 S CA -0.751 57.517 58.200 0.113 0.000 1.036 13 S CB 0.666 63.958 63.200 0.153 0.000 0.919 13 S HN 0.870 nan 8.310 nan 0.000 0.515 14 R N 0.293 120.830 120.500 0.062 0.000 2.734 14 R HA 0.371 4.720 4.340 0.015 0.000 0.268 14 R C -3.400 172.923 176.300 0.038 0.000 1.785 14 R CA -1.733 54.390 56.100 0.039 0.000 1.461 14 R CB 0.157 30.475 30.300 0.030 0.000 1.308 14 R HN 0.335 nan 8.270 nan 0.000 0.586 15 P HA 0.019 nan 4.420 nan 0.000 0.261 15 P C 0.868 178.185 177.300 0.029 0.000 1.203 15 P CA 1.397 64.521 63.100 0.041 0.000 0.767 15 P CB 0.883 32.612 31.700 0.048 0.000 0.785 16 G N 3.678 112.495 108.800 0.027 0.000 2.176 16 G HA2 -0.305 3.664 3.960 0.015 0.000 0.253 16 G HA3 -0.305 3.664 3.960 0.015 0.000 0.253 16 G C 0.726 175.637 174.900 0.017 0.000 0.979 16 G CA -0.225 44.887 45.100 0.020 0.000 0.641 16 G HN 0.561 nan 8.290 nan 0.000 0.530 17 R N -0.121 120.391 120.500 0.020 0.000 2.629 17 R HA 0.516 4.865 4.340 0.015 0.000 0.408 17 R C 0.900 177.213 176.300 0.021 0.000 1.057 17 R CA 0.409 56.519 56.100 0.017 0.000 1.119 17 R CB 0.998 31.306 30.300 0.013 0.000 1.403 17 R HN 1.420 nan 8.270 nan 0.000 0.576 18 G N 0.738 109.553 108.800 0.026 0.000 2.371 18 G HA2 -0.143 3.826 3.960 0.015 0.000 0.663 18 G HA3 -0.143 3.826 3.960 0.015 0.000 0.663 18 G C -1.126 173.798 174.900 0.040 0.000 1.311 18 G CA -1.084 44.034 45.100 0.030 0.000 0.985 18 G HN -0.018 nan 8.290 nan 0.000 0.566 19 E N 0.608 120.835 120.200 0.045 0.000 2.438 19 E HA 0.250 4.609 4.350 0.015 0.000 0.261 19 E C -1.909 174.736 176.600 0.075 0.000 1.103 19 E CA -0.696 55.739 56.400 0.058 0.000 0.959 19 E CB 0.069 29.805 29.700 0.060 0.000 0.958 19 E HN 0.260 nan 8.360 nan 0.000 0.447 20 P HA 0.022 nan 4.420 nan 0.000 0.267 20 P C -0.104 177.284 177.300 0.147 0.000 1.200 20 P CA 0.008 63.180 63.100 0.119 0.000 0.772 20 P CB 0.419 32.207 31.700 0.146 0.000 0.855 21 R N 2.453 123.032 120.500 0.133 0.000 2.491 21 R HA 0.405 4.754 4.340 0.015 0.000 0.283 21 R C -1.321 175.121 176.300 0.237 0.000 1.072 21 R CA 0.135 56.317 56.100 0.137 0.000 1.048 21 R CB -0.589 29.752 30.300 0.067 0.000 0.983 21 R HN 0.399 nan 8.270 nan 0.000 0.450 22 F N 5.558 125.567 119.950 0.099 0.000 2.539 22 F HA 0.574 5.110 4.527 0.014 0.000 0.318 22 F C -1.380 174.518 175.800 0.163 0.000 1.135 22 F CA -0.983 57.105 58.000 0.148 0.000 0.915 22 F CB 1.127 40.265 39.000 0.230 0.000 1.176 22 F HN 0.430 nan 8.300 nan 0.000 0.440 23 I N 5.292 125.528 120.570 -0.558 0.000 2.533 23 I HA 0.725 4.904 4.170 0.015 0.000 0.290 23 I C -0.907 174.873 176.117 -0.561 0.000 1.056 23 I CA -0.838 60.232 61.300 -0.384 0.000 1.057 23 I CB 2.048 39.923 38.000 -0.208 0.000 1.240 23 I HN 0.769 nan 8.210 nan 0.000 0.423 24 A N 6.033 128.651 122.820 -0.336 0.000 2.386 24 A HA 0.929 5.258 4.320 0.015 0.000 0.311 24 A C -0.907 176.544 177.584 -0.221 0.000 1.068 24 A CA -0.580 51.249 52.037 -0.346 0.000 0.743 24 A CB 1.742 20.669 19.000 -0.122 0.000 1.258 24 A HN 0.623 nan 8.150 nan 0.000 0.429 25 V N -0.863 118.904 119.914 -0.245 0.000 3.007 25 V HA 0.999 5.128 4.120 0.015 0.000 0.311 25 V C -0.020 175.995 176.094 -0.132 0.000 1.120 25 V CA -0.159 62.043 62.300 -0.163 0.000 0.980 25 V CB 1.536 33.303 31.823 -0.093 0.000 1.033 25 V HN 1.595 nan 8.190 nan 0.000 0.429 26 G N 1.206 109.772 108.800 -0.390 0.000 2.566 26 G HA2 0.717 4.686 3.960 0.015 0.000 0.311 26 G HA3 0.717 4.686 3.960 0.015 0.000 0.311 26 G C -2.076 172.512 174.900 -0.521 0.000 1.322 26 G CA -0.654 44.034 45.100 -0.687 0.000 0.969 26 G HN 0.686 nan 8.290 nan 0.000 0.490 27 Y N 0.355 120.667 120.300 0.020 0.000 2.499 27 Y HA 0.534 5.093 4.550 0.016 0.000 0.347 27 Y C -0.053 176.125 175.900 0.465 0.000 0.987 27 Y CA -0.771 57.532 58.100 0.339 0.000 1.044 27 Y CB 2.899 41.530 38.460 0.286 0.000 1.245 27 Y HN 0.375 nan 8.280 nan 0.000 0.461 28 V N 4.279 124.556 119.914 0.605 0.000 2.370 28 V HA 0.278 4.407 4.120 0.015 0.000 0.283 28 V C -0.192 176.126 176.094 0.372 0.000 1.023 28 V CA -0.736 61.781 62.300 0.362 0.000 0.857 28 V CB 0.888 32.816 31.823 0.175 0.000 0.985 28 V HN 0.981 nan 8.190 nan 0.000 0.443 29 D N 3.361 123.931 120.400 0.284 0.000 3.608 29 D HA -0.236 4.413 4.640 0.015 0.000 0.152 29 D C 0.425 176.901 176.300 0.293 0.000 0.971 29 D CA 1.735 55.876 54.000 0.236 0.000 1.072 29 D CB -0.300 40.649 40.800 0.250 0.000 0.507 29 D HN 0.719 nan 8.370 nan 0.000 0.520 30 D N 0.797 121.403 120.400 0.343 0.000 2.427 30 D HA 0.157 4.806 4.640 0.015 0.000 0.224 30 D C -0.272 176.456 176.300 0.714 0.000 1.157 30 D CA 0.415 54.669 54.000 0.423 0.000 0.828 30 D CB 0.229 41.159 40.800 0.216 0.000 0.974 30 D HN 0.044 nan 8.370 nan 0.000 0.498 31 T N 0.831 115.795 114.554 0.682 0.000 2.809 31 T HA 0.177 4.536 4.350 0.015 0.000 0.284 31 T C -0.049 174.861 174.700 0.351 0.000 0.992 31 T CA -0.559 61.852 62.100 0.519 0.000 0.957 31 T CB 2.593 71.746 68.868 0.474 0.000 0.942 31 T HN -0.045 nan 8.240 nan 0.000 0.439 32 Q N 2.208 121.963 119.800 -0.075 0.000 2.352 32 Q HA 0.331 4.680 4.340 0.015 0.000 0.260 32 Q C -0.126 175.761 176.000 -0.188 0.000 0.976 32 Q CA -0.119 55.321 55.803 -0.605 0.000 0.881 32 Q CB 0.378 28.651 28.738 -0.775 0.000 1.235 32 Q HN 0.822 nan 8.270 nan 0.000 0.419 33 F N 1.737 121.455 119.950 -0.388 0.000 2.834 33 F HA 0.317 4.852 4.527 0.014 0.000 0.332 33 F C -0.550 175.083 175.800 -0.279 0.000 1.056 33 F CA -0.425 57.304 58.000 -0.451 0.000 1.178 33 F CB 0.355 38.961 39.000 -0.657 0.000 1.037 33 F HN 0.187 nan 8.300 nan 0.000 0.580 34 V N 0.454 119.936 119.914 -0.721 0.000 3.114 34 V HA 0.853 4.982 4.120 0.015 0.000 0.308 34 V C -0.883 175.044 176.094 -0.278 0.000 1.168 34 V CA -1.207 60.875 62.300 -0.363 0.000 1.015 34 V CB 1.904 33.569 31.823 -0.263 0.000 1.050 34 V HN 0.583 nan 8.190 nan 0.000 0.433 35 R N 1.629 122.067 120.500 -0.103 0.000 2.739 35 R HA 0.850 5.198 4.340 0.015 0.000 0.271 35 R C -2.218 174.134 176.300 0.086 0.000 1.010 35 R CA -0.662 55.400 56.100 -0.064 0.000 0.897 35 R CB 2.179 32.412 30.300 -0.111 0.000 1.236 35 R HN 0.876 nan 8.270 nan 0.000 0.466 36 F N 1.384 121.295 119.950 -0.064 0.000 2.569 36 F HA 0.466 5.001 4.527 0.015 0.000 0.312 36 F C -1.711 174.075 175.800 -0.023 0.000 1.109 36 F CA -0.639 57.361 58.000 -0.000 0.000 0.919 36 F CB 2.405 41.459 39.000 0.091 0.000 1.211 36 F HN 0.751 nan 8.300 nan 0.000 0.446 37 D N 2.513 122.503 120.400 -0.682 0.000 2.696 37 D HA 0.214 4.862 4.640 0.015 0.000 0.251 37 D C 0.522 176.395 176.300 -0.712 0.000 1.188 37 D CA -0.069 53.647 54.000 -0.475 0.000 0.876 37 D CB 2.097 42.729 40.800 -0.281 0.000 1.334 37 D HN 0.496 nan 8.370 nan 0.000 0.540 38 S N 2.553 118.071 115.700 -0.304 0.000 2.419 38 S HA -0.174 4.305 4.470 0.015 0.000 0.235 38 S C 0.974 175.523 174.600 -0.085 0.000 1.019 38 S CA 0.925 59.084 58.200 -0.068 0.000 0.982 38 S CB 0.020 63.372 63.200 0.252 0.000 0.789 38 S HN 0.438 nan 8.310 nan 0.000 0.490 39 D N 1.824 122.164 120.400 -0.099 0.000 2.350 39 D HA 0.451 5.100 4.640 0.015 0.000 0.213 39 D C 0.852 177.095 176.300 -0.096 0.000 1.031 39 D CA 0.544 54.504 54.000 -0.067 0.000 0.861 39 D CB 0.141 40.914 40.800 -0.045 0.000 0.926 39 D HN 0.596 nan 8.370 nan 0.000 0.520 40 A N 0.262 122.986 122.820 -0.160 0.000 2.272 40 A HA 0.585 4.914 4.320 0.015 0.000 0.275 40 A C 1.518 179.033 177.584 -0.117 0.000 1.096 40 A CA 0.268 52.218 52.037 -0.146 0.000 0.822 40 A CB 0.612 19.498 19.000 -0.189 0.000 1.088 40 A HN 0.100 nan 8.150 nan 0.000 0.495 41 A N 0.100 122.867 122.820 -0.088 0.000 1.929 41 A HA -0.012 4.317 4.320 0.015 0.000 0.216 41 A C 2.363 179.918 177.584 -0.047 0.000 1.176 41 A CA 2.217 54.220 52.037 -0.057 0.000 0.628 41 A CB -1.047 17.924 19.000 -0.049 0.000 0.816 41 A HN 1.576 nan 8.150 nan 0.000 0.444 42 S N -1.846 113.816 115.700 -0.062 0.000 2.406 42 S HA -0.118 4.361 4.470 0.015 0.000 0.228 42 S C 0.861 175.469 174.600 0.012 0.000 1.020 42 S CA 1.014 59.194 58.200 -0.033 0.000 0.965 42 S CB -0.257 62.914 63.200 -0.048 0.000 0.798 42 S HN 0.513 nan 8.310 nan 0.000 0.488 43 Q N 0.518 120.317 119.800 -0.001 0.000 2.461 43 Q HA -0.137 4.212 4.340 0.015 0.000 0.273 43 Q C -0.748 175.443 176.000 0.318 0.000 1.163 43 Q CA 0.957 56.849 55.803 0.148 0.000 0.929 43 Q CB -1.302 27.526 28.738 0.150 0.000 1.334 43 Q HN 0.655 nan 8.270 nan 0.000 0.499 44 R N -0.265 120.384 120.500 0.249 0.000 2.807 44 R HA 0.536 4.885 4.340 0.015 0.000 0.276 44 R C 0.236 176.769 176.300 0.387 0.000 0.979 44 R CA -1.336 54.929 56.100 0.274 0.000 0.928 44 R CB 0.865 31.237 30.300 0.119 0.000 1.191 44 R HN 0.154 nan 8.270 nan 0.000 0.471 45 M N 1.713 121.547 119.600 0.389 0.000 2.238 45 M HA 0.072 4.561 4.480 0.015 0.000 0.350 45 M C -0.504 175.955 176.300 0.265 0.000 1.321 45 M CA 1.129 56.653 55.300 0.374 0.000 1.097 45 M CB 0.307 33.105 32.600 0.331 0.000 1.713 45 M HN 0.381 nan 8.290 nan 0.000 0.455 46 E N 6.447 126.727 120.200 0.134 0.000 2.227 46 E HA 0.512 4.871 4.350 0.015 0.000 0.268 46 E C -2.511 174.040 176.600 -0.081 0.000 0.907 46 E CA -2.156 54.179 56.400 -0.108 0.000 0.786 46 E CB 1.230 30.859 29.700 -0.117 0.000 1.191 46 E HN 0.484 nan 8.360 nan 0.000 0.411 47 P HA 0.087 nan 4.420 nan 0.000 0.271 47 P C -0.288 176.932 177.300 -0.133 0.000 1.216 47 P CA -0.186 62.862 63.100 -0.087 0.000 0.776 47 P CB 0.831 32.405 31.700 -0.210 0.000 0.881 48 R N 0.897 121.305 120.500 -0.153 0.000 2.590 48 R HA 0.520 4.869 4.340 0.015 0.000 0.410 48 R C -0.132 176.022 176.300 -0.243 0.000 1.010 48 R CA -0.319 55.666 56.100 -0.193 0.000 1.155 48 R CB 0.767 30.940 30.300 -0.212 0.000 1.455 48 R HN 0.561 nan 8.270 nan 0.000 0.567 49 A N 0.974 123.591 122.820 -0.338 0.000 2.515 49 A HA 0.616 4.944 4.320 0.015 0.000 0.298 49 A C -2.197 175.109 177.584 -0.464 0.000 1.059 49 A CA -1.146 50.578 52.037 -0.520 0.000 0.698 49 A CB 1.925 20.236 19.000 -1.149 0.000 1.289 49 A HN -0.175 nan 8.150 nan 0.000 0.404 50 P HA -0.098 nan 4.420 nan 0.000 0.221 50 P C 1.210 178.486 177.300 -0.040 0.000 1.150 50 P CA 1.232 64.265 63.100 -0.111 0.000 0.800 50 P CB -0.113 31.589 31.700 0.002 0.000 0.787 51 W N -0.922 120.400 121.300 0.036 0.000 2.800 51 W HA 0.167 4.835 4.660 0.014 0.000 0.249 51 W C 1.161 177.709 176.519 0.047 0.000 1.294 51 W CA -0.252 57.113 57.345 0.034 0.000 1.402 51 W CB -1.194 28.274 29.460 0.012 0.000 1.126 51 W HN -0.139 nan 8.180 nan 0.000 0.652 52 I N 1.655 122.128 120.570 -0.162 0.000 3.603 52 I HA -0.028 4.150 4.170 0.015 0.000 0.297 52 I C 2.133 178.382 176.117 0.221 0.000 1.269 52 I CA 0.918 62.206 61.300 -0.019 0.000 1.361 52 I CB -0.230 37.677 38.000 -0.154 0.000 1.063 52 I HN -0.144 nan 8.210 nan 0.000 0.448 53 E N 0.353 120.647 120.200 0.157 0.000 2.204 53 E HA -0.281 4.078 4.350 0.015 0.000 0.195 53 E C 1.832 178.585 176.600 0.255 0.000 0.990 53 E CA 1.253 57.770 56.400 0.196 0.000 0.821 53 E CB -0.133 29.598 29.700 0.052 0.000 0.750 53 E HN 0.704 nan 8.360 nan 0.000 0.477 54 Q N 0.897 120.820 119.800 0.205 0.000 2.369 54 Q HA -0.032 4.317 4.340 0.015 0.000 0.206 54 Q C 0.211 176.328 176.000 0.195 0.000 0.963 54 Q CA 0.499 56.411 55.803 0.180 0.000 0.894 54 Q CB 0.022 28.846 28.738 0.143 0.000 0.965 54 Q HN 0.030 nan 8.270 nan 0.000 0.475 55 E N 1.867 122.181 120.200 0.189 0.000 2.413 55 E HA 0.145 4.504 4.350 0.015 0.000 0.263 55 E C 0.257 177.002 176.600 0.242 0.000 1.015 55 E CA 0.584 56.998 56.400 0.024 0.000 0.916 55 E CB 0.698 30.026 29.700 -0.619 0.000 0.947 55 E HN 0.367 nan 8.360 nan 0.000 0.440 56 G N 2.586 111.500 108.800 0.190 0.000 2.588 56 G HA2 0.187 4.156 3.960 0.015 0.000 0.281 56 G HA3 0.187 4.156 3.960 0.015 0.000 0.281 56 G C -1.476 173.632 174.900 0.347 0.000 1.236 56 G CA -0.858 44.399 45.100 0.262 0.000 0.969 56 G HN 0.308 nan 8.290 nan 0.000 0.504 57 P HA -0.100 nan 4.420 nan 0.000 0.216 57 P C 1.086 178.536 177.300 0.250 0.000 1.150 57 P CA 1.246 64.529 63.100 0.305 0.000 0.837 57 P CB 0.295 32.116 31.700 0.201 0.000 0.786 58 E N -1.105 119.211 120.200 0.194 0.000 2.110 58 E HA -0.197 4.162 4.350 0.015 0.000 0.193 58 E C 2.121 178.797 176.600 0.126 0.000 0.988 58 E CA 0.988 57.478 56.400 0.150 0.000 0.804 58 E CB -1.085 28.703 29.700 0.147 0.000 0.745 58 E HN 0.342 nan 8.360 nan 0.000 0.458 59 Y N -0.676 119.617 120.300 -0.011 0.000 2.133 59 Y HA -0.237 4.322 4.550 0.014 0.000 0.287 59 Y C 1.644 177.394 175.900 -0.251 0.000 1.134 59 Y CA 1.708 59.691 58.100 -0.195 0.000 1.133 59 Y CB -0.374 37.868 38.460 -0.363 0.000 0.987 59 Y HN 0.067 nan 8.280 nan 0.000 0.502 60 W N 0.794 122.230 121.300 0.226 0.000 2.363 60 W HA -0.162 4.507 4.660 0.015 0.000 0.296 60 W C 2.080 178.602 176.519 0.006 0.000 1.212 60 W CA 0.975 58.381 57.345 0.103 0.000 1.260 60 W CB -0.339 29.218 29.460 0.162 0.000 1.131 60 W HN 0.088 nan 8.180 nan 0.000 0.530 61 D N -0.527 119.994 120.400 0.200 0.000 2.117 61 D HA -0.112 4.537 4.640 0.015 0.000 0.198 61 D C 2.409 178.718 176.300 0.015 0.000 0.982 61 D CA 1.816 55.882 54.000 0.109 0.000 0.828 61 D CB -1.099 39.762 40.800 0.101 0.000 0.967 61 D HN 0.203 nan 8.370 nan 0.000 0.464 62 G N 0.858 109.628 108.800 -0.050 0.000 2.402 62 G HA2 -0.207 3.762 3.960 0.015 0.000 0.216 62 G HA3 -0.207 3.762 3.960 0.015 0.000 0.216 62 G C 1.512 176.299 174.900 -0.189 0.000 1.162 62 G CA 0.381 45.416 45.100 -0.109 0.000 0.777 62 G HN 0.127 nan 8.290 nan 0.000 0.539 63 E N 0.571 120.580 120.200 -0.317 0.000 2.150 63 E HA -0.072 4.287 4.350 0.015 0.000 0.193 63 E C 2.731 179.235 176.600 -0.161 0.000 0.985 63 E CA 1.143 57.343 56.400 -0.334 0.000 0.814 63 E CB -0.671 28.697 29.700 -0.553 0.000 0.752 63 E HN 0.318 nan 8.360 nan 0.000 0.466 64 T N 1.372 115.893 114.554 -0.055 0.000 2.674 64 T HA -0.118 4.241 4.350 0.015 0.000 0.265 64 T C 1.957 176.598 174.700 -0.098 0.000 1.039 64 T CA 1.175 63.259 62.100 -0.026 0.000 1.150 64 T CB -0.106 68.812 68.868 0.084 0.000 0.864 64 T HN 0.157 nan 8.240 nan 0.000 0.427 65 R N 1.022 121.482 120.500 -0.067 0.000 2.083 65 R HA -0.080 4.269 4.340 0.015 0.000 0.237 65 R C 2.560 178.805 176.300 -0.093 0.000 1.137 65 R CA 1.457 57.515 56.100 -0.069 0.000 0.951 65 R CB -0.202 30.072 30.300 -0.042 0.000 0.851 65 R HN 0.360 nan 8.270 nan 0.000 0.434 66 K N 0.135 120.474 120.400 -0.102 0.000 2.057 66 K HA -0.085 4.244 4.320 0.015 0.000 0.206 66 K C 2.055 178.616 176.600 -0.065 0.000 1.050 66 K CA 1.010 57.261 56.287 -0.060 0.000 0.935 66 K CB -0.301 32.147 32.500 -0.087 0.000 0.715 66 K HN -0.023 nan 8.250 nan 0.000 0.439 67 V N 1.659 121.443 119.914 -0.217 0.000 2.515 67 V HA -0.241 3.888 4.120 0.015 0.000 0.250 67 V C 1.668 177.546 176.094 -0.360 0.000 1.058 67 V CA 1.732 63.852 62.300 -0.299 0.000 1.064 67 V CB -0.181 31.436 31.823 -0.343 0.000 0.675 67 V HN 0.258 nan 8.190 nan 0.000 0.461 68 K N -0.097 120.075 120.400 -0.381 0.000 2.148 68 K HA -0.030 4.299 4.320 0.015 0.000 0.204 68 K C 2.221 178.690 176.600 -0.218 0.000 1.050 68 K CA 1.254 57.345 56.287 -0.327 0.000 0.942 68 K CB -0.333 32.050 32.500 -0.196 0.000 0.724 68 K HN 0.539 nan 8.250 nan 0.000 0.446 69 A N 1.028 123.769 122.820 -0.131 0.000 1.898 69 A HA -0.183 4.146 4.320 0.015 0.000 0.216 69 A C 1.666 179.177 177.584 -0.122 0.000 1.181 69 A CA 1.479 53.454 52.037 -0.104 0.000 0.620 69 A CB -0.690 18.267 19.000 -0.071 0.000 0.819 69 A HN 0.255 nan 8.150 nan 0.000 0.442 70 H N -0.637 118.288 119.070 -0.243 0.000 2.352 70 H HA -0.091 4.474 4.556 0.015 0.000 0.299 70 H C 2.629 177.733 175.328 -0.373 0.000 1.097 70 H CA 1.655 57.564 56.048 -0.233 0.000 1.311 70 H CB -0.280 29.381 29.762 -0.169 0.000 1.377 70 H HN 0.504 nan 8.280 nan 0.000 0.504 71 S N -0.202 115.099 115.700 -0.664 0.000 2.359 71 S HA -0.265 4.214 4.470 0.015 0.000 0.224 71 S C 2.221 176.577 174.600 -0.407 0.000 1.035 71 S CA 1.701 59.227 58.200 -1.124 0.000 1.018 71 S CB -0.139 62.499 63.200 -0.935 0.000 0.876 71 S HN 0.377 nan 8.310 nan 0.000 0.448 72 Q N 0.676 120.322 119.800 -0.257 0.000 2.084 72 Q HA -0.056 4.292 4.340 0.015 0.000 0.202 72 Q C 2.099 178.026 176.000 -0.122 0.000 0.978 72 Q CA 2.398 58.115 55.803 -0.142 0.000 0.844 72 Q CB -1.184 27.484 28.738 -0.117 0.000 0.898 72 Q HN 0.574 nan 8.270 nan 0.000 0.426 73 T N 0.248 114.705 114.554 -0.162 0.000 2.746 73 T HA -0.135 4.224 4.350 0.015 0.000 0.267 73 T C 1.379 175.971 174.700 -0.181 0.000 1.039 73 T CA 1.386 63.373 62.100 -0.187 0.000 1.142 73 T CB -0.351 68.353 68.868 -0.274 0.000 0.866 73 T HN 0.444 nan 8.240 nan 0.000 0.444 74 H N 0.985 120.034 119.070 -0.035 0.000 2.421 74 H HA 0.079 4.644 4.556 0.014 0.000 0.298 74 H C 2.578 177.932 175.328 0.043 0.000 1.087 74 H CA 0.997 57.082 56.048 0.063 0.000 1.330 74 H CB -0.008 29.843 29.762 0.148 0.000 1.388 74 H HN 0.293 nan 8.280 nan 0.000 0.526 75 R N 0.178 120.727 120.500 0.082 0.000 2.081 75 R HA -0.088 4.261 4.340 0.015 0.000 0.235 75 R C 2.463 178.773 176.300 0.017 0.000 1.131 75 R CA 1.117 57.248 56.100 0.052 0.000 0.960 75 R CB -0.241 30.066 30.300 0.012 0.000 0.856 75 R HN 0.083 nan 8.270 nan 0.000 0.436 76 V N 1.595 121.495 119.914 -0.023 0.000 2.295 76 V HA -0.239 3.890 4.120 0.015 0.000 0.246 76 V C 1.597 177.650 176.094 -0.070 0.000 1.049 76 V CA 1.945 64.214 62.300 -0.051 0.000 1.024 76 V CB -0.476 31.306 31.823 -0.069 0.000 0.648 76 V HN 0.251 nan 8.190 nan 0.000 0.447 77 D N 0.175 120.543 120.400 -0.052 0.000 2.133 77 D HA -0.169 4.480 4.640 0.015 0.000 0.195 77 D C 2.114 178.357 176.300 -0.095 0.000 0.997 77 D CA 1.242 55.198 54.000 -0.073 0.000 0.840 77 D CB -0.354 40.481 40.800 0.059 0.000 0.947 77 D HN 0.340 nan 8.370 nan 0.000 0.452 78 L N 0.399 121.627 121.223 0.009 0.000 2.042 78 L HA -0.117 4.232 4.340 0.015 0.000 0.210 78 L C 2.545 179.386 176.870 -0.049 0.000 1.076 78 L CA 1.536 56.394 54.840 0.030 0.000 0.749 78 L CB -0.616 41.514 42.059 0.117 0.000 0.893 78 L HN 0.110 nan 8.230 nan 0.000 0.432 79 G N -1.296 107.467 108.800 -0.063 0.000 2.402 79 G HA2 -0.210 3.759 3.960 0.015 0.000 0.216 79 G HA3 -0.210 3.759 3.960 0.015 0.000 0.216 79 G C 1.567 176.358 174.900 -0.182 0.000 1.162 79 G CA 1.125 46.172 45.100 -0.089 0.000 0.777 79 G HN 0.271 nan 8.290 nan 0.000 0.539 80 T N 1.632 116.024 114.554 -0.270 0.000 2.684 80 T HA -0.079 4.280 4.350 0.015 0.000 0.267 80 T C 2.300 176.573 174.700 -0.711 0.000 1.036 80 T CA 0.789 62.587 62.100 -0.502 0.000 1.148 80 T CB -0.161 68.379 68.868 -0.547 0.000 0.863 80 T HN -0.013 nan 8.240 nan 0.000 0.436 81 L N 1.023 121.902 121.223 -0.572 0.000 2.093 81 L HA 0.059 4.408 4.340 0.015 0.000 0.208 81 L C 2.519 179.283 176.870 -0.178 0.000 1.085 81 L CA 1.481 56.014 54.840 -0.510 0.000 0.755 81 L CB -1.154 40.353 42.059 -0.920 0.000 0.904 81 L HN 0.236 nan 8.230 nan 0.000 0.435 82 R N -0.646 119.758 120.500 -0.160 0.000 2.083 82 R HA -0.158 4.191 4.340 0.015 0.000 0.237 82 R C 2.249 178.545 176.300 -0.006 0.000 1.137 82 R CA 1.396 57.463 56.100 -0.055 0.000 0.951 82 R CB -0.678 29.590 30.300 -0.054 0.000 0.851 82 R HN 0.463 nan 8.270 nan 0.000 0.434 83 G N -0.025 108.728 108.800 -0.078 0.000 2.421 83 G HA2 -0.255 3.714 3.960 0.015 0.000 0.216 83 G HA3 -0.255 3.714 3.960 0.015 0.000 0.216 83 G C 0.967 175.894 174.900 0.046 0.000 1.171 83 G CA 0.534 45.612 45.100 -0.038 0.000 0.775 83 G HN 0.235 nan 8.290 nan 0.000 0.543 84 Y N -0.300 119.925 120.300 -0.126 0.000 2.274 84 Y HA -0.011 4.549 4.550 0.016 0.000 0.290 84 Y C 2.004 177.703 175.900 -0.336 0.000 1.145 84 Y CA 0.072 58.013 58.100 -0.265 0.000 1.203 84 Y CB -0.629 37.586 38.460 -0.409 0.000 0.984 84 Y HN 0.320 nan 8.280 nan 0.000 0.533 85 Y N -0.419 119.964 120.300 0.139 0.000 2.485 85 Y HA 0.146 4.704 4.550 0.013 0.000 0.260 85 Y C 0.902 176.847 175.900 0.075 0.000 1.173 85 Y CA -0.423 57.745 58.100 0.114 0.000 1.252 85 Y CB -0.298 38.255 38.460 0.155 0.000 1.123 85 Y HN 0.019 nan 8.280 nan 0.000 0.524 86 N N 1.917 120.707 118.700 0.149 0.000 2.705 86 N HA -0.247 4.502 4.740 0.015 0.000 0.255 86 N C -0.822 174.753 175.510 0.109 0.000 1.008 86 N CA 0.648 53.758 53.050 0.100 0.000 0.742 86 N CB -0.852 37.683 38.487 0.081 0.000 0.906 86 N HN 0.513 nan 8.380 nan 0.000 0.541 87 Q N -0.311 119.553 119.800 0.106 0.000 2.214 87 Q HA 0.472 4.821 4.340 0.015 0.000 0.251 87 Q C 0.464 176.517 176.000 0.088 0.000 0.936 87 Q CA -0.597 55.267 55.803 0.101 0.000 0.894 87 Q CB 1.183 29.950 28.738 0.049 0.000 1.252 87 Q HN 0.514 nan 8.270 nan 0.000 0.448 88 S N 0.002 115.771 115.700 0.114 0.000 2.614 88 S HA 0.049 4.528 4.470 0.015 0.000 0.265 88 S C 0.885 175.548 174.600 0.106 0.000 1.303 88 S CA -0.580 57.676 58.200 0.093 0.000 1.000 88 S CB 1.228 64.476 63.200 0.081 0.000 0.935 88 S HN 0.782 nan 8.310 nan 0.000 0.551 89 E N 1.041 121.287 120.200 0.076 0.000 2.153 89 E HA -0.146 4.213 4.350 0.015 0.000 0.194 89 E C 1.973 178.623 176.600 0.084 0.000 0.988 89 E CA 1.342 57.786 56.400 0.073 0.000 0.811 89 E CB -0.533 29.196 29.700 0.048 0.000 0.746 89 E HN 0.821 nan 8.360 nan 0.000 0.466 90 A N 0.657 123.522 122.820 0.075 0.000 2.066 90 A HA 0.108 4.437 4.320 0.015 0.000 0.218 90 A C 1.422 179.037 177.584 0.051 0.000 1.157 90 A CA 1.032 53.102 52.037 0.055 0.000 0.670 90 A CB -0.379 18.645 19.000 0.040 0.000 0.804 90 A HN 0.238 nan 8.150 nan 0.000 0.453 91 G N -0.802 108.048 108.800 0.083 0.000 2.451 91 G HA2 0.428 4.397 3.960 0.015 0.000 0.303 91 G HA3 0.428 4.397 3.960 0.015 0.000 0.303 91 G C -0.170 174.699 174.900 -0.052 0.000 1.166 91 G CA 0.283 45.377 45.100 -0.009 0.000 0.884 91 G HN 0.242 nan 8.290 nan 0.000 0.514 92 S N 0.126 115.709 115.700 -0.195 0.000 2.525 92 S HA 0.485 4.964 4.470 0.015 0.000 0.278 92 S C -0.395 173.970 174.600 -0.392 0.000 1.234 92 S CA -0.698 57.410 58.200 -0.152 0.000 1.058 92 S CB 0.177 63.318 63.200 -0.098 0.000 0.983 92 S HN 0.572 nan 8.310 nan 0.000 0.495 93 H N 1.875 120.953 119.070 0.013 0.000 2.865 93 H HA 0.461 5.026 4.556 0.015 0.000 0.372 93 H C -0.722 174.614 175.328 0.013 0.000 1.173 93 H CA -0.639 55.393 56.048 -0.027 0.000 1.147 93 H CB 2.037 31.829 29.762 0.051 0.000 1.805 93 H HN 0.529 nan 8.280 nan 0.000 0.553 94 T N 1.819 116.414 114.554 0.067 0.000 2.824 94 T HA 0.337 4.696 4.350 0.015 0.000 0.282 94 T C -0.202 174.588 174.700 0.150 0.000 0.993 94 T CA -0.599 61.543 62.100 0.071 0.000 0.967 94 T CB 1.745 70.606 68.868 -0.011 0.000 0.960 94 T HN 0.150 nan 8.240 nan 0.000 0.441 95 V N 3.654 123.668 119.914 0.167 0.000 2.513 95 V HA 0.513 4.642 4.120 0.015 0.000 0.299 95 V C -0.428 175.633 176.094 -0.056 0.000 1.035 95 V CA -0.632 61.736 62.300 0.113 0.000 0.889 95 V CB 1.846 33.790 31.823 0.203 0.000 0.988 95 V HN 0.836 nan 8.190 nan 0.000 0.440 96 Q N 3.567 123.281 119.800 -0.144 0.000 2.372 96 Q HA 0.665 5.014 4.340 0.015 0.000 0.273 96 Q C -0.888 175.043 176.000 -0.115 0.000 1.078 96 Q CA -0.726 55.029 55.803 -0.080 0.000 0.806 96 Q CB 3.242 31.993 28.738 0.023 0.000 1.332 96 Q HN 0.646 nan 8.270 nan 0.000 0.435 97 R N 2.396 122.941 120.500 0.075 0.000 2.673 97 R HA 0.624 4.973 4.340 0.015 0.000 0.281 97 R C -1.720 174.776 176.300 0.326 0.000 0.991 97 R CA -0.601 55.646 56.100 0.246 0.000 0.896 97 R CB 1.713 32.249 30.300 0.393 0.000 1.201 97 R HN 0.612 nan 8.270 nan 0.000 0.457 98 M N 5.080 124.824 119.600 0.239 0.000 2.326 98 M HA 0.362 4.851 4.480 0.015 0.000 0.292 98 M C -2.131 174.244 176.300 0.126 0.000 1.081 98 M CA -0.615 54.699 55.300 0.024 0.000 0.919 98 M CB 1.829 34.399 32.600 -0.050 0.000 1.634 98 M HN 0.726 nan 8.290 nan 0.000 0.451 99 Y N 1.569 121.896 120.300 0.044 0.000 2.625 99 Y HA 0.935 5.493 4.550 0.014 0.000 0.338 99 Y C -0.544 175.513 175.900 0.261 0.000 1.123 99 Y CA -0.448 57.751 58.100 0.164 0.000 1.046 99 Y CB 1.044 39.557 38.460 0.088 0.000 1.299 99 Y HN 0.992 nan 8.280 nan 0.000 0.464 100 G N -0.628 108.584 108.800 0.687 0.000 2.327 100 G HA2 0.472 4.441 3.960 0.015 0.000 0.291 100 G HA3 0.472 4.441 3.960 0.015 0.000 0.291 100 G C -1.617 173.614 174.900 0.551 0.000 1.290 100 G CA -0.421 45.030 45.100 0.585 0.000 0.857 100 G HN 1.682 nan 8.290 nan 0.000 0.520 101 c N -0.913 117.939 118.600 0.421 0.000 2.898 101 c HA 0.908 5.487 4.570 0.015 0.000 0.304 101 c C -1.296 172.938 174.090 0.240 0.000 1.237 101 c CA -1.217 55.330 56.329 0.363 0.000 1.529 101 c CB 1.702 44.423 42.510 0.353 0.000 2.021 101 c HN 0.738 nan 8.230 nan 0.000 0.474 102 D N 1.111 121.579 120.400 0.113 0.000 2.248 102 D HA 0.647 5.296 4.640 0.015 0.000 0.246 102 D C -0.039 176.201 176.300 -0.099 0.000 1.027 102 D CA -0.105 53.907 54.000 0.020 0.000 0.853 102 D CB 2.114 42.921 40.800 0.012 0.000 1.243 102 D HN 0.881 nan 8.370 nan 0.000 0.462 103 V N -1.329 118.555 119.914 -0.050 0.000 2.919 103 V HA 0.984 5.113 4.120 0.015 0.000 0.316 103 V C 0.545 176.596 176.094 -0.072 0.000 1.077 103 V CA -0.632 61.637 62.300 -0.052 0.000 0.977 103 V CB 1.551 33.376 31.823 0.003 0.000 1.039 103 V HN 0.511 nan 8.190 nan 0.000 0.441 104 G N 0.942 109.719 108.800 -0.037 0.000 2.641 104 G HA2 0.435 4.404 3.960 0.015 0.000 0.239 104 G HA3 0.435 4.404 3.960 0.015 0.000 0.239 104 G C 0.916 175.820 174.900 0.008 0.000 1.402 104 G CA 0.106 45.184 45.100 -0.036 0.000 1.046 104 G HN 1.391 nan 8.290 nan 0.000 0.565 105 S N -0.398 115.324 115.700 0.037 0.000 2.453 105 S HA -0.094 4.385 4.470 0.015 0.000 0.231 105 S C 1.320 176.071 174.600 0.252 0.000 1.005 105 S CA 1.476 59.741 58.200 0.109 0.000 0.949 105 S CB -0.116 63.124 63.200 0.067 0.000 0.774 105 S HN 0.608 nan 8.310 nan 0.000 0.510 106 D N -0.664 119.857 120.400 0.201 0.000 2.319 106 D HA -0.036 4.613 4.640 0.015 0.000 0.230 106 D C -0.252 176.252 176.300 0.339 0.000 1.094 106 D CA -0.435 53.697 54.000 0.219 0.000 0.856 106 D CB -1.026 39.844 40.800 0.117 0.000 0.915 106 D HN 0.442 nan 8.370 nan 0.000 0.517 107 W N 0.810 122.131 121.300 0.035 0.000 4.973 107 W HA -0.264 4.405 4.660 0.015 0.000 0.350 107 W C -0.076 176.468 176.519 0.042 0.000 1.280 107 W CA -0.190 57.180 57.345 0.042 0.000 0.854 107 W CB -2.188 27.284 29.460 0.021 0.000 2.367 107 W HN 0.066 nan 8.180 nan 0.000 1.511 108 R N 0.001 120.628 120.500 0.213 0.000 2.720 108 R HA 0.466 4.814 4.340 0.015 0.000 0.272 108 R C 0.130 176.528 176.300 0.163 0.000 0.991 108 R CA -1.449 54.756 56.100 0.176 0.000 1.010 108 R CB 0.364 30.750 30.300 0.143 0.000 1.141 108 R HN -0.121 nan 8.270 nan 0.000 0.494 109 F N 1.802 121.779 119.950 0.046 0.000 2.579 109 F HA -0.187 4.347 4.527 0.011 0.000 0.397 109 F C 0.835 176.649 175.800 0.024 0.000 1.027 109 F CA 0.417 58.435 58.000 0.031 0.000 1.217 109 F CB 0.461 39.471 39.000 0.016 0.000 0.986 109 F HN 0.416 nan 8.300 nan 0.000 0.551 110 L N 5.393 126.155 121.223 -0.768 0.000 2.435 110 L HA 0.422 4.771 4.340 0.015 0.000 0.195 110 L C 0.195 176.531 176.870 -0.891 0.000 1.072 110 L CA 0.817 55.304 54.840 -0.588 0.000 0.833 110 L CB -0.196 41.675 42.059 -0.314 0.000 1.081 110 L HN 0.713 nan 8.230 nan 0.000 0.485 111 R N -1.531 118.287 120.500 -1.136 0.000 2.663 111 R HA 0.556 4.904 4.340 0.015 0.000 0.267 111 R C -1.331 174.692 176.300 -0.462 0.000 1.038 111 R CA -0.197 55.483 56.100 -0.700 0.000 0.886 111 R CB 1.455 31.524 30.300 -0.386 0.000 1.249 111 R HN 0.219 nan 8.270 nan 0.000 0.463 112 G N 1.394 110.085 108.800 -0.181 0.000 2.574 112 G HA2 0.674 4.643 3.960 0.015 0.000 0.299 112 G HA3 0.674 4.643 3.960 0.015 0.000 0.299 112 G C -1.984 172.745 174.900 -0.284 0.000 1.298 112 G CA -0.369 44.765 45.100 0.056 0.000 0.952 112 G HN 0.353 nan 8.290 nan 0.000 0.477 113 Y N -1.021 119.442 120.300 0.271 0.000 2.504 113 Y HA 0.617 5.177 4.550 0.016 0.000 0.344 113 Y C -0.433 175.698 175.900 0.386 0.000 1.023 113 Y CA -0.887 57.374 58.100 0.267 0.000 1.020 113 Y CB 2.831 41.418 38.460 0.212 0.000 1.282 113 Y HN 0.789 nan 8.280 nan 0.000 0.454 114 H N 2.507 121.837 119.070 0.433 0.000 3.287 114 H HA 0.408 4.972 4.556 0.014 0.000 0.330 114 H C -1.526 174.112 175.328 0.518 0.000 1.064 114 H CA -0.500 55.838 56.048 0.483 0.000 1.544 114 H CB 0.911 30.893 29.762 0.366 0.000 1.918 114 H HN 0.719 nan 8.280 nan 0.000 0.477 115 Q N 3.724 123.876 119.800 0.587 0.000 2.501 115 Q HA 0.350 4.699 4.340 0.015 0.000 0.288 115 Q C -1.783 174.586 176.000 0.616 0.000 1.051 115 Q CA -1.228 54.943 55.803 0.614 0.000 0.788 115 Q CB 2.889 31.902 28.738 0.458 0.000 1.469 115 Q HN 0.497 nan 8.270 nan 0.000 0.416 116 Y N -0.382 120.201 120.300 0.472 0.000 2.524 116 Y HA 0.738 5.297 4.550 0.014 0.000 0.347 116 Y C -1.721 174.426 175.900 0.413 0.000 1.005 116 Y CA -0.413 57.963 58.100 0.460 0.000 1.025 116 Y CB 2.568 41.356 38.460 0.547 0.000 1.275 116 Y HN 0.985 nan 8.280 nan 0.000 0.460 117 A N 3.498 126.552 122.820 0.390 0.000 2.475 117 A HA 0.669 4.998 4.320 0.015 0.000 0.301 117 A C -2.627 175.175 177.584 0.363 0.000 1.059 117 A CA -0.566 51.701 52.037 0.384 0.000 0.710 117 A CB 1.255 20.390 19.000 0.223 0.000 1.288 117 A HN 0.654 nan 8.150 nan 0.000 0.408 118 Y N 1.228 121.652 120.300 0.206 0.000 2.361 118 Y HA 0.445 5.003 4.550 0.013 0.000 0.337 118 Y C -0.223 175.703 175.900 0.044 0.000 0.965 118 Y CA -1.021 57.124 58.100 0.075 0.000 1.091 118 Y CB 1.239 39.685 38.460 -0.023 0.000 1.182 118 Y HN 0.885 nan 8.280 nan 0.000 0.450 119 D N 4.549 124.734 120.400 -0.358 0.000 2.708 119 D HA -0.186 4.463 4.640 0.015 0.000 0.236 119 D C 1.140 177.365 176.300 -0.125 0.000 1.146 119 D CA 1.993 55.800 54.000 -0.321 0.000 0.662 119 D CB -1.115 39.381 40.800 -0.506 0.000 1.059 119 D HN 1.282 nan 8.370 nan 0.000 0.428 120 G N -0.415 108.365 108.800 -0.034 0.000 2.159 120 G HA2 -0.356 3.613 3.960 0.015 0.000 0.256 120 G HA3 -0.356 3.613 3.960 0.015 0.000 0.256 120 G C 0.277 175.205 174.900 0.047 0.000 0.977 120 G CA 0.689 45.792 45.100 0.006 0.000 0.652 120 G HN 0.611 nan 8.290 nan 0.000 0.531 121 K N 0.766 121.214 120.400 0.080 0.000 2.270 121 K HA 0.444 4.773 4.320 0.015 0.000 0.255 121 K C -0.689 176.038 176.600 0.211 0.000 0.936 121 K CA -0.916 55.444 56.287 0.122 0.000 0.809 121 K CB 0.868 33.430 32.500 0.104 0.000 1.131 121 K HN -0.014 nan 8.250 nan 0.000 0.427 122 D N 2.969 123.492 120.400 0.205 0.000 2.648 122 D HA -0.123 4.526 4.640 0.015 0.000 0.229 122 D C 0.029 176.528 176.300 0.332 0.000 1.119 122 D CA 0.776 54.931 54.000 0.259 0.000 0.850 122 D CB 0.353 41.270 40.800 0.194 0.000 1.169 122 D HN 0.495 nan 8.370 nan 0.000 0.489 123 Y N 2.848 123.310 120.300 0.270 0.000 2.624 123 Y HA 0.390 4.952 4.550 0.020 0.000 0.260 123 Y C 0.227 176.216 175.900 0.148 0.000 1.090 123 Y CA 0.065 58.314 58.100 0.249 0.000 1.347 123 Y CB 0.579 39.265 38.460 0.376 0.000 1.349 123 Y HN 0.432 nan 8.280 nan 0.000 0.502 124 I N 0.675 121.369 120.570 0.208 0.000 2.827 124 I HA 0.673 4.852 4.170 0.015 0.000 0.298 124 I C -1.873 174.490 176.117 0.410 0.000 1.235 124 I CA -1.049 60.302 61.300 0.085 0.000 1.021 124 I CB 2.118 39.948 38.000 -0.284 0.000 1.259 124 I HN 0.188 nan 8.210 nan 0.000 0.427 125 A N 6.196 129.303 122.820 0.479 0.000 2.488 125 A HA 0.608 4.936 4.320 0.015 0.000 0.298 125 A C -1.650 176.259 177.584 0.542 0.000 1.044 125 A CA -0.517 51.844 52.037 0.539 0.000 0.693 125 A CB 1.534 20.756 19.000 0.369 0.000 1.272 125 A HN 0.635 nan 8.150 nan 0.000 0.402 126 L N 2.213 123.687 121.223 0.419 0.000 2.462 126 L HA 0.228 4.577 4.340 0.015 0.000 0.272 126 L C 0.613 177.471 176.870 -0.019 0.000 1.166 126 L CA 0.709 55.481 54.840 -0.113 0.000 0.880 126 L CB 0.017 41.955 42.059 -0.201 0.000 1.142 126 L HN 0.708 nan 8.230 nan 0.000 0.473 127 K N 3.494 123.828 120.400 -0.109 0.000 2.149 127 K HA 0.033 4.362 4.320 0.015 0.000 0.245 127 K C 0.855 177.414 176.600 -0.069 0.000 1.024 127 K CA -0.306 55.955 56.287 -0.044 0.000 0.899 127 K CB 0.515 32.987 32.500 -0.046 0.000 1.038 127 K HN 0.658 nan 8.250 nan 0.000 0.496 128 E N 1.144 121.316 120.200 -0.047 0.000 2.204 128 E HA -0.210 4.149 4.350 0.015 0.000 0.195 128 E C 0.999 177.571 176.600 -0.048 0.000 0.990 128 E CA 1.539 57.899 56.400 -0.067 0.000 0.821 128 E CB 0.101 29.769 29.700 -0.054 0.000 0.750 128 E HN 0.552 nan 8.360 nan 0.000 0.477 129 D N -0.109 120.261 120.400 -0.049 0.000 2.348 129 D HA -0.175 4.474 4.640 0.015 0.000 0.216 129 D C 1.099 177.359 176.300 -0.067 0.000 0.970 129 D CA 0.426 54.400 54.000 -0.043 0.000 0.889 129 D CB -0.273 40.502 40.800 -0.041 0.000 0.912 129 D HN 0.311 nan 8.370 nan 0.000 0.524 130 L N -1.284 119.873 121.223 -0.111 0.000 4.291 130 L HA -0.285 4.064 4.340 0.015 0.000 0.413 130 L C 0.825 177.572 176.870 -0.205 0.000 1.162 130 L CA 1.004 55.754 54.840 -0.151 0.000 0.961 130 L CB -1.709 40.302 42.059 -0.080 0.000 2.095 130 L HN 0.446 nan 8.230 nan 0.000 0.838 131 R N -1.518 118.850 120.500 -0.220 0.000 2.519 131 R HA 0.357 4.706 4.340 0.015 0.000 0.375 131 R C 0.222 176.378 176.300 -0.241 0.000 0.926 131 R CA 0.433 56.411 56.100 -0.204 0.000 1.166 131 R CB 0.763 31.007 30.300 -0.093 0.000 1.626 131 R HN 0.238 nan 8.270 nan 0.000 0.529 132 S N -0.650 114.847 115.700 -0.338 0.000 2.651 132 S HA 0.650 5.129 4.470 0.015 0.000 0.279 132 S C -1.429 172.941 174.600 -0.383 0.000 1.148 132 S CA -0.921 57.127 58.200 -0.254 0.000 0.837 132 S CB 1.115 64.278 63.200 -0.061 0.000 1.138 132 S HN 0.286 nan 8.310 nan 0.000 0.478 133 W N 0.373 121.701 121.300 0.047 0.000 2.736 133 W HA 0.573 5.240 4.660 0.012 0.000 0.335 133 W C -0.473 176.059 176.519 0.021 0.000 1.059 133 W CA -0.566 56.809 57.345 0.051 0.000 1.226 133 W CB 2.141 31.624 29.460 0.037 0.000 1.416 133 W HN 0.560 nan 8.180 nan 0.000 0.505 134 T N 2.925 117.653 114.554 0.290 0.000 2.733 134 T HA 0.575 4.934 4.350 0.015 0.000 0.294 134 T C -0.255 174.512 174.700 0.112 0.000 0.956 134 T CA -0.331 61.867 62.100 0.165 0.000 0.987 134 T CB 0.537 69.492 68.868 0.145 0.000 0.920 134 T HN 0.483 nan 8.240 nan 0.000 0.470 135 A N 2.378 125.203 122.820 0.008 0.000 2.815 135 A HA 0.716 5.045 4.320 0.015 0.000 0.318 135 A C 1.159 178.671 177.584 -0.119 0.000 1.186 135 A CA -0.457 51.497 52.037 -0.139 0.000 0.754 135 A CB 0.177 19.015 19.000 -0.269 0.000 1.151 135 A HN 0.856 nan 8.150 nan 0.000 0.452 136 A N 1.595 124.377 122.820 -0.064 0.000 1.858 136 A HA 0.070 4.399 4.320 0.015 0.000 0.216 136 A C 1.117 178.669 177.584 -0.052 0.000 1.190 136 A CA 1.800 53.819 52.037 -0.031 0.000 0.617 136 A CB -0.480 18.531 19.000 0.018 0.000 0.827 136 A HN 0.809 nan 8.150 nan 0.000 0.443 137 D N -1.910 118.455 120.400 -0.058 0.000 2.348 137 D HA 0.270 4.919 4.640 0.015 0.000 0.249 137 D C 1.011 177.233 176.300 -0.129 0.000 1.110 137 D CA -0.556 53.430 54.000 -0.025 0.000 0.967 137 D CB 0.265 41.133 40.800 0.113 0.000 1.139 137 D HN 0.067 nan 8.370 nan 0.000 0.466 138 M N 0.627 120.157 119.600 -0.115 0.000 2.159 138 M HA -0.056 4.433 4.480 0.015 0.000 0.263 138 M C 2.039 178.146 176.300 -0.321 0.000 1.063 138 M CA 1.471 56.660 55.300 -0.186 0.000 1.110 138 M CB -1.497 31.022 32.600 -0.135 0.000 1.374 138 M HN 0.691 nan 8.290 nan 0.000 0.411 139 A N 0.448 123.058 122.820 -0.351 0.000 1.902 139 A HA 0.006 4.335 4.320 0.015 0.000 0.217 139 A C 2.427 179.695 177.584 -0.527 0.000 1.181 139 A CA 2.049 53.765 52.037 -0.534 0.000 0.623 139 A CB -0.858 17.779 19.000 -0.605 0.000 0.818 139 A HN 0.483 nan 8.150 nan 0.000 0.443 140 A N -1.255 121.232 122.820 -0.555 0.000 2.015 140 A HA -0.139 4.190 4.320 0.015 0.000 0.219 140 A C 2.071 179.209 177.584 -0.744 0.000 1.163 140 A CA 1.419 52.863 52.037 -0.990 0.000 0.646 140 A CB -0.375 17.930 19.000 -1.158 0.000 0.806 140 A HN 0.539 nan 8.150 nan 0.000 0.448 141 Q N -0.545 118.899 119.800 -0.595 0.000 2.119 141 Q HA -0.116 4.233 4.340 0.015 0.000 0.201 141 Q C 2.124 177.501 176.000 -1.038 0.000 0.972 141 Q CA 1.887 57.287 55.803 -0.672 0.000 0.847 141 Q CB -0.769 27.705 28.738 -0.441 0.000 0.903 141 Q HN 0.671 nan 8.270 nan 0.000 0.433 142 T N 0.852 114.931 114.554 -0.791 0.000 2.684 142 T HA -0.135 4.224 4.350 0.015 0.000 0.267 142 T C 1.923 176.255 174.700 -0.613 0.000 1.036 142 T CA 1.906 63.605 62.100 -0.669 0.000 1.148 142 T CB -0.326 68.083 68.868 -0.765 0.000 0.863 142 T HN 0.321 nan 8.240 nan 0.000 0.436 143 T N 1.451 115.599 114.554 -0.677 0.000 2.746 143 T HA -0.063 4.296 4.350 0.015 0.000 0.267 143 T C 1.969 176.089 174.700 -0.966 0.000 1.039 143 T CA 1.156 62.775 62.100 -0.801 0.000 1.142 143 T CB -0.168 68.157 68.868 -0.906 0.000 0.866 143 T HN 0.396 nan 8.240 nan 0.000 0.444 144 K N 0.294 120.166 120.400 -0.880 0.000 2.063 144 K HA -0.189 4.140 4.320 0.015 0.000 0.208 144 K C 2.040 178.411 176.600 -0.381 0.000 1.048 144 K CA 1.657 57.521 56.287 -0.705 0.000 0.928 144 K CB -0.222 31.957 32.500 -0.536 0.000 0.713 144 K HN 0.592 nan 8.250 nan 0.000 0.442 145 H N -0.120 118.789 119.070 -0.267 0.000 2.353 145 H HA -0.075 4.488 4.556 0.013 0.000 0.300 145 H C 2.045 177.298 175.328 -0.125 0.000 1.090 145 H CA 1.560 57.511 56.048 -0.162 0.000 1.327 145 H CB 0.156 29.825 29.762 -0.154 0.000 1.383 145 H HN 0.189 nan 8.280 nan 0.000 0.508 146 K N -0.054 120.317 120.400 -0.047 0.000 2.097 146 K HA -0.147 4.182 4.320 0.015 0.000 0.205 146 K C 1.597 178.277 176.600 0.135 0.000 1.050 146 K CA 1.046 57.343 56.287 0.017 0.000 0.938 146 K CB 0.031 32.528 32.500 -0.007 0.000 0.718 146 K HN 0.321 nan 8.250 nan 0.000 0.442 147 W N 1.840 122.998 121.300 -0.236 0.000 2.467 147 W HA 0.006 4.672 4.660 0.011 0.000 0.275 147 W C 1.656 178.100 176.519 -0.125 0.000 1.239 147 W CA 0.333 57.526 57.345 -0.253 0.000 1.266 147 W CB -0.414 28.712 29.460 -0.557 0.000 1.112 147 W HN 0.182 nan 8.180 nan 0.000 0.576 148 E N -0.115 120.147 120.200 0.105 0.000 2.072 148 E HA -0.100 4.259 4.350 0.015 0.000 0.190 148 E C 2.342 178.847 176.600 -0.158 0.000 0.982 148 E CA 1.263 57.698 56.400 0.060 0.000 0.803 148 E CB -0.334 29.419 29.700 0.087 0.000 0.755 148 E HN 0.081 nan 8.360 nan 0.000 0.453 149 A N 1.285 124.043 122.820 -0.104 0.000 1.933 149 A HA -0.098 4.231 4.320 0.015 0.000 0.218 149 A C 2.235 179.706 177.584 -0.189 0.000 1.175 149 A CA 1.659 53.604 52.037 -0.153 0.000 0.628 149 A CB -0.390 18.583 19.000 -0.045 0.000 0.814 149 A HN 0.269 nan 8.150 nan 0.000 0.444 150 A N -2.047 120.719 122.820 -0.089 0.000 2.251 150 A HA 0.316 4.644 4.320 0.015 0.000 0.209 150 A C 0.650 178.259 177.584 0.041 0.000 1.187 150 A CA 0.640 52.673 52.037 -0.007 0.000 0.823 150 A CB -0.683 18.317 19.000 -0.000 0.000 0.846 150 A HN 0.735 nan 8.150 nan 0.000 0.486 151 H N -2.554 116.549 119.070 0.055 0.000 2.770 151 H HA -0.147 4.417 4.556 0.014 0.000 0.309 151 H C 1.029 176.372 175.328 0.025 0.000 1.206 151 H CA 0.330 56.409 56.048 0.052 0.000 1.147 151 H CB -2.292 27.483 29.762 0.021 0.000 1.422 151 H HN 0.194 nan 8.280 nan 0.000 0.420 152 V N -0.534 119.426 119.914 0.076 0.000 2.343 152 V HA -0.328 3.801 4.120 0.015 0.000 0.247 152 V C 2.547 178.678 176.094 0.062 0.000 1.051 152 V CA 2.216 64.492 62.300 -0.041 0.000 1.036 152 V CB -0.798 30.833 31.823 -0.320 0.000 0.654 152 V HN 0.802 nan 8.190 nan 0.000 0.451 153 A N 0.702 123.654 122.820 0.220 0.000 1.933 153 A HA -0.220 4.109 4.320 0.015 0.000 0.218 153 A C 2.209 179.769 177.584 -0.041 0.000 1.175 153 A CA 1.788 53.830 52.037 0.007 0.000 0.628 153 A CB -0.408 18.509 19.000 -0.138 0.000 0.814 153 A HN 0.719 nan 8.150 nan 0.000 0.444 154 E N 0.299 120.512 120.200 0.021 0.000 2.106 154 E HA -0.256 4.103 4.350 0.015 0.000 0.192 154 E C 1.871 178.460 176.600 -0.019 0.000 0.984 154 E CA 1.385 57.784 56.400 -0.002 0.000 0.806 154 E CB -0.691 29.021 29.700 0.020 0.000 0.750 154 E HN 0.809 nan 8.360 nan 0.000 0.458 155 Q N 0.127 119.915 119.800 -0.020 0.000 2.084 155 Q HA -0.098 4.251 4.340 0.015 0.000 0.202 155 Q C 2.199 178.178 176.000 -0.035 0.000 0.978 155 Q CA 1.023 56.803 55.803 -0.038 0.000 0.844 155 Q CB -0.069 28.624 28.738 -0.074 0.000 0.898 155 Q HN 0.147 nan 8.270 nan 0.000 0.426 156 L N 0.521 121.704 121.223 -0.068 0.000 2.093 156 L HA -0.129 4.220 4.340 0.015 0.000 0.208 156 L C 2.336 179.227 176.870 0.036 0.000 1.085 156 L CA 1.641 56.456 54.840 -0.043 0.000 0.755 156 L CB -0.821 41.159 42.059 -0.131 0.000 0.904 156 L HN 0.158 nan 8.230 nan 0.000 0.435 157 R N -0.348 120.134 120.500 -0.031 0.000 2.081 157 R HA -0.166 4.183 4.340 0.015 0.000 0.235 157 R C 2.174 178.431 176.300 -0.072 0.000 1.131 157 R CA 1.473 57.536 56.100 -0.061 0.000 0.960 157 R CB -0.155 30.087 30.300 -0.095 0.000 0.856 157 R HN 0.316 nan 8.270 nan 0.000 0.436 158 A N 0.023 122.823 122.820 -0.034 0.000 1.933 158 A HA -0.217 4.112 4.320 0.015 0.000 0.218 158 A C 1.993 179.590 177.584 0.020 0.000 1.175 158 A CA 1.319 53.340 52.037 -0.028 0.000 0.628 158 A CB -0.828 18.168 19.000 -0.005 0.000 0.814 158 A HN 0.648 nan 8.150 nan 0.000 0.444 159 Y N 0.433 120.718 120.300 -0.026 0.000 2.145 159 Y HA -0.140 4.418 4.550 0.013 0.000 0.286 159 Y C 1.886 177.827 175.900 0.069 0.000 1.145 159 Y CA 1.929 60.047 58.100 0.030 0.000 1.148 159 Y CB -0.298 38.172 38.460 0.016 0.000 0.981 159 Y HN 0.200 nan 8.280 nan 0.000 0.507 160 L N -0.048 121.167 121.223 -0.013 0.000 2.093 160 L HA -0.148 4.201 4.340 0.015 0.000 0.208 160 L C 2.096 178.891 176.870 -0.125 0.000 1.085 160 L CA 1.615 56.449 54.840 -0.010 0.000 0.755 160 L CB -0.382 41.787 42.059 0.183 0.000 0.904 160 L HN 0.266 nan 8.230 nan 0.000 0.435 161 E N -0.724 119.264 120.200 -0.353 0.000 2.385 161 E HA 0.009 4.367 4.350 0.015 0.000 0.194 161 E C 1.637 178.095 176.600 -0.237 0.000 1.013 161 E CA 0.482 56.529 56.400 -0.588 0.000 0.866 161 E CB 0.273 29.548 29.700 -0.709 0.000 0.832 161 E HN 0.513 nan 8.360 nan 0.000 0.500 162 G N 0.456 109.163 108.800 -0.154 0.000 2.508 162 G HA2 -0.078 3.891 3.960 0.015 0.000 0.217 162 G HA3 -0.078 3.891 3.960 0.015 0.000 0.217 162 G C 1.351 176.227 174.900 -0.040 0.000 2.004 162 G CA 0.363 45.419 45.100 -0.073 0.000 0.750 162 G HN 0.021 nan 8.290 nan 0.000 0.730 163 T N 0.606 115.151 114.554 -0.014 0.000 2.653 163 T HA -0.283 4.076 4.350 0.015 0.000 0.268 163 T C 2.291 177.050 174.700 0.098 0.000 1.035 163 T CA 1.707 63.878 62.100 0.119 0.000 1.154 163 T CB -0.774 68.229 68.868 0.225 0.000 0.862 163 T HN 0.368 nan 8.240 nan 0.000 0.441 164 c N 1.056 119.465 118.600 -0.319 0.000 2.413 164 c HA -0.086 4.493 4.570 0.015 0.000 0.276 164 c C 2.809 176.952 174.090 0.088 0.000 1.236 164 c CA 0.840 57.070 56.329 -0.164 0.000 1.735 164 c CB -1.282 41.029 42.510 -0.331 0.000 2.031 164 c HN 0.421 nan 8.230 nan 0.000 0.474 165 V N 0.673 120.627 119.914 0.067 0.000 2.358 165 V HA -0.210 3.918 4.120 0.015 0.000 0.246 165 V C 2.470 178.596 176.094 0.053 0.000 1.047 165 V CA 2.420 64.783 62.300 0.104 0.000 1.035 165 V CB -0.901 31.007 31.823 0.140 0.000 0.658 165 V HN 0.685 nan 8.190 nan 0.000 0.452 166 E N -0.944 119.261 120.200 0.009 0.000 2.085 166 E HA -0.274 4.085 4.350 0.015 0.000 0.194 166 E C 2.038 178.488 176.600 -0.250 0.000 0.994 166 E CA 2.067 58.393 56.400 -0.122 0.000 0.801 166 E CB -0.217 29.373 29.700 -0.182 0.000 0.743 166 E HN 0.715 nan 8.360 nan 0.000 0.453 167 W N 0.318 121.528 121.300 -0.149 0.000 2.453 167 W HA -0.030 4.638 4.660 0.014 0.000 0.289 167 W C 2.161 178.303 176.519 -0.629 0.000 1.215 167 W CA 0.122 57.222 57.345 -0.408 0.000 1.297 167 W CB -0.418 28.871 29.460 -0.284 0.000 1.113 167 W HN 0.206 nan 8.180 nan 0.000 0.551 168 L N 1.325 122.517 121.223 -0.051 0.000 2.012 168 L HA -0.184 4.164 4.340 0.015 0.000 0.210 168 L C 2.247 179.061 176.870 -0.094 0.000 1.073 168 L CA 1.932 56.756 54.840 -0.027 0.000 0.748 168 L CB -0.868 41.222 42.059 0.052 0.000 0.891 168 L HN -0.051 nan 8.230 nan 0.000 0.431 169 R N -0.959 119.522 120.500 -0.032 0.000 2.096 169 R HA -0.164 4.184 4.340 0.015 0.000 0.235 169 R C 2.465 178.813 176.300 0.080 0.000 1.127 169 R CA 1.589 57.769 56.100 0.133 0.000 0.968 169 R CB -0.438 29.991 30.300 0.214 0.000 0.861 169 R HN 0.397 nan 8.270 nan 0.000 0.440 170 R N 0.008 120.439 120.500 -0.116 0.000 2.073 170 R HA -0.173 4.175 4.340 0.015 0.000 0.234 170 R C 1.699 178.000 176.300 0.001 0.000 1.134 170 R CA 1.567 57.590 56.100 -0.129 0.000 0.952 170 R CB -0.187 29.925 30.300 -0.313 0.000 0.850 170 R HN 0.197 nan 8.270 nan 0.000 0.433 171 Y N 0.809 121.095 120.300 -0.024 0.000 2.242 171 Y HA -0.125 4.434 4.550 0.014 0.000 0.291 171 Y C 2.141 177.776 175.900 -0.441 0.000 1.137 171 Y CA 0.707 58.700 58.100 -0.179 0.000 1.181 171 Y CB -0.620 37.717 38.460 -0.205 0.000 0.989 171 Y HN 0.062 nan 8.280 nan 0.000 0.527 172 L N -0.382 120.727 121.223 -0.189 0.000 2.201 172 L HA -0.171 4.178 4.340 0.015 0.000 0.212 172 L C 2.135 178.953 176.870 -0.086 0.000 1.105 172 L CA 1.238 55.895 54.840 -0.305 0.000 0.775 172 L CB -0.331 41.414 42.059 -0.524 0.000 0.913 172 L HN 0.240 nan 8.230 nan 0.000 0.440 173 E N -0.273 119.960 120.200 0.054 0.000 2.033 173 E HA -0.137 4.222 4.350 0.015 0.000 0.189 173 E C 1.848 178.435 176.600 -0.022 0.000 0.979 173 E CA 0.829 57.262 56.400 0.055 0.000 0.802 173 E CB -0.003 29.725 29.700 0.047 0.000 0.763 173 E HN 0.404 nan 8.360 nan 0.000 0.449 174 N N 0.310 119.000 118.700 -0.017 0.000 2.223 174 N HA -0.085 4.664 4.740 0.015 0.000 0.185 174 N C 1.374 176.855 175.510 -0.048 0.000 1.016 174 N CA 1.287 54.353 53.050 0.027 0.000 0.863 174 N CB -0.215 38.365 38.487 0.155 0.000 0.983 174 N HN 0.156 nan 8.380 nan 0.000 0.429 175 G N 0.020 108.596 108.800 -0.374 0.000 3.707 175 G HA2 0.038 4.007 3.960 0.015 0.000 0.286 175 G HA3 0.038 4.007 3.960 0.015 0.000 0.286 175 G C 1.147 175.764 174.900 -0.472 0.000 1.112 175 G CA -0.369 44.291 45.100 -0.732 0.000 0.861 175 G HN 0.168 nan 8.290 nan 0.000 0.534 176 K N 1.510 121.775 120.400 -0.225 0.000 2.052 176 K HA -0.249 4.080 4.320 0.015 0.000 0.215 176 K C 2.327 178.876 176.600 -0.085 0.000 1.053 176 K CA 2.206 58.425 56.287 -0.114 0.000 0.934 176 K CB -0.050 32.432 32.500 -0.029 0.000 0.717 176 K HN 0.552 nan 8.250 nan 0.000 0.450 177 E N -1.098 119.066 120.200 -0.061 0.000 2.274 177 E HA -0.106 4.253 4.350 0.015 0.000 0.194 177 E C 1.395 177.974 176.600 -0.036 0.000 0.996 177 E CA 1.434 57.820 56.400 -0.023 0.000 0.840 177 E CB -0.017 29.685 29.700 0.002 0.000 0.772 177 E HN 0.233 nan 8.360 nan 0.000 0.491 178 T N 1.215 115.723 114.554 -0.078 0.000 2.901 178 T HA 0.092 4.451 4.350 0.015 0.000 0.252 178 T C 1.850 176.475 174.700 -0.124 0.000 1.035 178 T CA 0.713 62.758 62.100 -0.091 0.000 1.142 178 T CB -0.018 68.844 68.868 -0.009 0.000 0.869 178 T HN 0.093 nan 8.240 nan 0.000 0.442 179 L N 0.333 121.457 121.223 -0.165 0.000 2.202 179 L HA 0.177 4.526 4.340 0.015 0.000 0.205 179 L C 1.313 178.213 176.870 0.050 0.000 1.083 179 L CA 0.741 55.533 54.840 -0.079 0.000 0.790 179 L CB -0.272 41.606 42.059 -0.302 0.000 0.942 179 L HN 0.139 nan 8.230 nan 0.000 0.452 180 Q N 1.971 121.771 119.800 0.000 0.000 3.150 180 Q HA 0.199 4.548 4.340 0.015 0.000 0.297 180 Q C -0.430 175.649 176.000 0.131 0.000 1.382 180 Q CA -0.130 55.732 55.803 0.098 0.000 1.059 180 Q CB 0.167 28.956 28.738 0.084 0.000 1.559 180 Q HN 0.366 nan 8.270 nan 0.000 0.548 181 R N -1.638 118.979 120.500 0.194 0.000 2.764 181 R HA 0.674 5.023 4.340 0.015 0.000 0.270 181 R C -1.322 175.154 176.300 0.292 0.000 1.014 181 R CA -0.727 55.486 56.100 0.188 0.000 0.904 181 R CB 1.560 31.934 30.300 0.123 0.000 1.236 181 R HN -0.072 nan 8.270 nan 0.000 0.466 182 T N 1.022 115.727 114.554 0.252 0.000 2.928 182 T HA 0.308 4.667 4.350 0.015 0.000 0.296 182 T C -1.683 173.187 174.700 0.283 0.000 1.000 182 T CA -0.776 61.506 62.100 0.303 0.000 0.989 182 T CB 1.440 70.434 68.868 0.210 0.000 1.005 182 T HN 0.476 nan 8.240 nan 0.000 0.442 183 D N 2.559 123.170 120.400 0.353 0.000 2.392 183 D HA 0.512 5.161 4.640 0.015 0.000 0.228 183 D C 0.111 176.533 176.300 0.204 0.000 1.074 183 D CA -0.317 53.831 54.000 0.248 0.000 0.838 183 D CB 1.624 42.567 40.800 0.237 0.000 1.067 183 D HN 0.694 nan 8.370 nan 0.000 0.511 184 A N 4.230 127.132 122.820 0.137 0.000 2.445 184 A HA 0.378 4.707 4.320 0.015 0.000 0.242 184 A C -2.043 175.537 177.584 -0.007 0.000 1.075 184 A CA -0.850 51.215 52.037 0.047 0.000 0.777 184 A CB -0.134 18.910 19.000 0.074 0.000 1.013 184 A HN 0.325 nan 8.150 nan 0.000 0.493 185 P HA 0.170 nan 4.420 nan 0.000 0.271 185 P C -0.978 176.353 177.300 0.052 0.000 1.216 185 P CA 0.027 63.129 63.100 0.003 0.000 0.776 185 P CB 0.541 32.108 31.700 -0.222 0.000 0.881 186 K N 1.645 122.119 120.400 0.123 0.000 2.234 186 K HA 0.403 4.732 4.320 0.015 0.000 0.277 186 K C 0.436 177.123 176.600 0.146 0.000 1.038 186 K CA -0.394 55.959 56.287 0.109 0.000 0.888 186 K CB 0.806 33.374 32.500 0.113 0.000 1.091 186 K HN 0.487 nan 8.250 nan 0.000 0.467 187 T N 0.169 114.787 114.554 0.106 0.000 2.912 187 T HA 0.515 4.874 4.350 0.015 0.000 0.288 187 T C -0.505 174.286 174.700 0.151 0.000 1.030 187 T CA -0.885 61.269 62.100 0.090 0.000 1.020 187 T CB 1.412 70.274 68.868 -0.011 0.000 1.056 187 T HN 0.803 nan 8.240 nan 0.000 0.480 188 H N 0.373 119.487 119.070 0.072 0.000 2.967 188 H HA 0.526 5.091 4.556 0.015 0.000 0.318 188 H C -1.933 173.462 175.328 0.110 0.000 1.375 188 H CA -1.318 54.751 56.048 0.035 0.000 1.132 188 H CB 1.213 30.989 29.762 0.024 0.000 1.848 188 H HN 0.663 nan 8.280 nan 0.000 0.524 189 M N 1.706 121.382 119.600 0.127 0.000 2.535 189 M HA 0.403 4.892 4.480 0.015 0.000 0.314 189 M C -0.385 176.214 176.300 0.498 0.000 1.153 189 M CA -0.823 54.595 55.300 0.197 0.000 0.924 189 M CB 2.584 35.113 32.600 -0.119 0.000 1.710 189 M HN 0.807 nan 8.290 nan 0.000 0.451 190 T N -2.539 112.396 114.554 0.636 0.000 2.932 190 T HA 0.534 4.892 4.350 0.015 0.000 0.289 190 T C -1.024 173.981 174.700 0.508 0.000 1.039 190 T CA -0.704 61.734 62.100 0.564 0.000 1.024 190 T CB 1.971 71.132 68.868 0.489 0.000 1.090 190 T HN 0.743 nan 8.240 nan 0.000 0.496 191 H N 1.052 120.146 119.070 0.040 0.000 2.689 191 H HA 0.393 4.958 4.556 0.015 0.000 0.346 191 H C -1.446 173.571 175.328 -0.519 0.000 1.037 191 H CA -0.493 55.412 56.048 -0.239 0.000 1.234 191 H CB 1.300 30.804 29.762 -0.430 0.000 1.572 191 H HN 0.754 nan 8.280 nan 0.000 0.524 192 H N 2.432 121.270 119.070 -0.387 0.000 2.966 192 H HA 0.299 4.864 4.556 0.015 0.000 0.347 192 H C -0.577 174.554 175.328 -0.328 0.000 1.048 192 H CA -0.410 55.511 56.048 -0.212 0.000 1.295 192 H CB 1.913 31.613 29.762 -0.103 0.000 1.744 192 H HN 0.773 nan 8.280 nan 0.000 0.513 193 A N 2.434 125.196 122.820 -0.096 0.000 2.477 193 A HA 0.256 4.585 4.320 0.015 0.000 0.246 193 A C 0.940 178.458 177.584 -0.111 0.000 1.078 193 A CA -0.181 51.777 52.037 -0.132 0.000 0.770 193 A CB 0.395 19.358 19.000 -0.062 0.000 1.011 193 A HN 0.514 nan 8.150 nan 0.000 0.494 194 V N 1.829 121.651 119.914 -0.153 0.000 3.431 194 V HA 0.114 4.242 4.120 0.015 0.000 0.253 194 V C 1.019 177.018 176.094 -0.159 0.000 1.184 194 V CA 1.706 63.925 62.300 -0.134 0.000 1.104 194 V CB -0.519 31.224 31.823 -0.134 0.000 0.799 194 V HN 1.178 nan 8.190 nan 0.000 0.462 195 S N -2.503 113.061 115.700 -0.227 0.000 2.714 195 S HA 0.226 4.705 4.470 0.015 0.000 0.280 195 S C 0.257 174.662 174.600 -0.325 0.000 1.200 195 S CA -0.061 57.952 58.200 -0.311 0.000 0.900 195 S CB 0.988 63.857 63.200 -0.552 0.000 1.235 195 S HN -0.041 nan 8.310 nan 0.000 0.512 196 D N 0.755 120.930 120.400 -0.376 0.000 2.221 196 D HA -0.095 4.554 4.640 0.015 0.000 0.204 196 D C 1.260 177.474 176.300 -0.143 0.000 0.982 196 D CA 2.017 55.898 54.000 -0.200 0.000 0.857 196 D CB -0.166 40.614 40.800 -0.033 0.000 0.934 196 D HN 0.741 nan 8.370 nan 0.000 0.475 197 H N -2.753 116.298 119.070 -0.032 0.000 3.398 197 H HA 0.456 5.021 4.556 0.015 0.000 0.260 197 H C -0.084 175.213 175.328 -0.052 0.000 1.189 197 H CA -0.317 55.711 56.048 -0.034 0.000 1.145 197 H CB 0.868 30.614 29.762 -0.027 0.000 1.599 197 H HN -0.000 nan 8.280 nan 0.000 0.615 198 E N 0.963 121.071 120.200 -0.154 0.000 2.367 198 E HA 0.748 5.106 4.350 0.015 0.000 0.273 198 E C -1.332 175.154 176.600 -0.191 0.000 0.903 198 E CA -1.102 55.230 56.400 -0.113 0.000 0.764 198 E CB 3.067 32.727 29.700 -0.067 0.000 1.252 198 E HN 0.354 nan 8.360 nan 0.000 0.446 199 A N 1.099 123.772 122.820 -0.245 0.000 2.475 199 A HA 0.616 4.944 4.320 0.015 0.000 0.301 199 A C -0.843 176.502 177.584 -0.398 0.000 1.059 199 A CA -0.652 51.153 52.037 -0.387 0.000 0.710 199 A CB 1.832 20.482 19.000 -0.583 0.000 1.288 199 A HN 0.420 nan 8.150 nan 0.000 0.408 200 T N 2.719 117.052 114.554 -0.370 0.000 2.771 200 T HA 0.491 4.850 4.350 0.015 0.000 0.291 200 T C -0.551 173.961 174.700 -0.312 0.000 0.954 200 T CA -0.090 61.834 62.100 -0.293 0.000 1.045 200 T CB 0.182 68.947 68.868 -0.172 0.000 0.917 200 T HN 0.323 nan 8.240 nan 0.000 0.484 201 L N 3.928 124.962 121.223 -0.315 0.000 2.287 201 L HA 0.551 4.900 4.340 0.015 0.000 0.287 201 L C 0.323 177.267 176.870 0.124 0.000 1.022 201 L CA -0.361 54.430 54.840 -0.082 0.000 0.814 201 L CB 1.020 42.861 42.059 -0.363 0.000 1.217 201 L HN 0.540 nan 8.230 nan 0.000 0.420 202 R N 2.519 123.237 120.500 0.363 0.000 2.480 202 R HA 0.512 4.861 4.340 0.015 0.000 0.306 202 R C -1.256 175.276 176.300 0.385 0.000 0.958 202 R CA -0.391 55.880 56.100 0.285 0.000 0.861 202 R CB 1.508 31.749 30.300 -0.098 0.000 1.171 202 R HN 0.714 nan 8.270 nan 0.000 0.445 203 c N 6.280 125.088 118.600 0.346 0.000 2.285 203 c HA 0.552 5.131 4.570 0.015 0.000 0.335 203 c C -0.933 173.114 174.090 -0.070 0.000 1.267 203 c CA -0.567 55.789 56.329 0.045 0.000 1.762 203 c CB -0.522 41.794 42.510 -0.324 0.000 2.365 203 c HN 0.883 nan 8.230 nan 0.000 0.527 204 W N 4.149 125.353 121.300 -0.161 0.000 2.551 204 W HA 0.632 5.301 4.660 0.016 0.000 0.330 204 W C -0.071 176.395 176.519 -0.088 0.000 1.063 204 W CA -0.344 56.917 57.345 -0.140 0.000 1.222 204 W CB 1.591 30.752 29.460 -0.499 0.000 1.349 204 W HN 0.915 nan 8.180 nan 0.000 0.536 205 A N 4.235 127.264 122.820 0.347 0.000 2.359 205 A HA 0.869 5.198 4.320 0.015 0.000 0.303 205 A C -1.495 176.436 177.584 0.578 0.000 1.066 205 A CA -0.606 51.614 52.037 0.304 0.000 0.730 205 A CB 0.729 19.739 19.000 0.016 0.000 1.211 205 A HN 0.668 nan 8.150 nan 0.000 0.439 206 L N 1.051 122.557 121.223 0.472 0.000 2.354 206 L HA 0.604 4.953 4.340 0.015 0.000 0.264 206 L C 0.638 177.696 176.870 0.314 0.000 1.008 206 L CA -0.818 54.251 54.840 0.382 0.000 0.819 206 L CB 2.039 44.249 42.059 0.251 0.000 1.339 206 L HN 0.867 nan 8.230 nan 0.000 0.420 207 S N 0.938 116.714 115.700 0.125 0.000 3.748 207 S HA -0.189 4.290 4.470 0.015 0.000 0.329 207 S C -0.356 174.320 174.600 0.127 0.000 1.104 207 S CA 0.840 59.078 58.200 0.063 0.000 0.954 207 S CB -1.591 61.656 63.200 0.080 0.000 0.910 207 S HN 0.567 nan 8.310 nan 0.000 0.494 208 F N -0.809 119.202 119.950 0.102 0.000 2.483 208 F HA 0.881 5.416 4.527 0.014 0.000 0.329 208 F C -0.474 175.520 175.800 0.324 0.000 1.064 208 F CA -1.437 56.594 58.000 0.052 0.000 0.986 208 F CB 0.806 39.636 39.000 -0.283 0.000 1.218 208 F HN 0.077 nan 8.300 nan 0.000 0.484 209 Y N 2.600 123.149 120.300 0.416 0.000 2.436 209 Y HA 0.463 5.022 4.550 0.016 0.000 0.327 209 Y C -2.939 173.254 175.900 0.489 0.000 1.138 209 Y CA -2.291 56.080 58.100 0.451 0.000 1.042 209 Y CB 2.337 40.979 38.460 0.304 0.000 1.302 209 Y HN 0.531 nan 8.280 nan 0.000 0.439 210 P HA 0.204 nan 4.420 nan 0.000 0.286 210 P C -0.186 177.045 177.300 -0.115 0.000 1.293 210 P CA 0.375 63.028 63.100 -0.745 0.000 0.770 210 P CB 1.069 32.397 31.700 -0.621 0.000 1.206 211 A N -0.910 121.643 122.820 -0.444 0.000 2.066 211 A HA -0.079 4.250 4.320 0.015 0.000 0.218 211 A C 1.137 178.701 177.584 -0.034 0.000 1.157 211 A CA 0.896 52.622 52.037 -0.518 0.000 0.670 211 A CB -1.036 17.255 19.000 -1.181 0.000 0.804 211 A HN 0.591 nan 8.150 nan 0.000 0.453 212 E N 0.090 120.222 120.200 -0.113 0.000 2.417 212 E HA 0.419 4.778 4.350 0.015 0.000 0.261 212 E C -0.569 176.000 176.600 -0.052 0.000 1.000 212 E CA 0.401 56.737 56.400 -0.107 0.000 0.919 212 E CB -0.015 29.581 29.700 -0.175 0.000 0.955 212 E HN 0.413 nan 8.360 nan 0.000 0.455 213 I N 2.890 123.420 120.570 -0.066 0.000 2.984 213 I HA 0.372 4.550 4.170 0.015 0.000 0.303 213 I C -1.394 174.653 176.117 -0.116 0.000 1.381 213 I CA -0.360 60.868 61.300 -0.119 0.000 0.988 213 I CB 2.302 40.096 38.000 -0.343 0.000 1.307 213 I HN 0.487 nan 8.210 nan 0.000 0.460 214 T N 6.231 120.713 114.554 -0.120 0.000 2.881 214 T HA 0.608 4.967 4.350 0.015 0.000 0.290 214 T C -0.976 173.662 174.700 -0.105 0.000 1.000 214 T CA -0.441 61.603 62.100 -0.094 0.000 0.978 214 T CB 1.362 70.186 68.868 -0.073 0.000 0.997 214 T HN 0.288 nan 8.240 nan 0.000 0.443 215 L N 3.598 124.764 121.223 -0.095 0.000 2.362 215 L HA 0.769 5.117 4.340 0.015 0.000 0.275 215 L C 0.039 176.862 176.870 -0.078 0.000 0.998 215 L CA -0.873 53.899 54.840 -0.114 0.000 0.820 215 L CB 2.025 44.013 42.059 -0.118 0.000 1.270 215 L HN 0.777 nan 8.230 nan 0.000 0.415 216 T N -2.315 112.183 114.554 -0.093 0.000 2.952 216 T HA 0.488 4.847 4.350 0.015 0.000 0.305 216 T C -1.271 173.429 174.700 0.000 0.000 1.064 216 T CA -0.694 61.403 62.100 -0.006 0.000 1.008 216 T CB 1.126 69.994 68.868 -0.000 0.000 1.078 216 T HN 0.370 nan 8.240 nan 0.000 0.459 217 W N 1.551 122.936 121.300 0.143 0.000 2.417 217 W HA 0.549 5.217 4.660 0.014 0.000 0.317 217 W C 0.410 177.032 176.519 0.172 0.000 1.121 217 W CA -0.548 56.926 57.345 0.215 0.000 1.208 217 W CB 1.453 31.057 29.460 0.241 0.000 1.253 217 W HN 0.600 nan 8.180 nan 0.000 0.533 218 Q N 2.539 122.627 119.800 0.480 0.000 2.342 218 Q HA 0.464 4.813 4.340 0.015 0.000 0.267 218 Q C -0.640 175.453 176.000 0.155 0.000 1.038 218 Q CA -1.259 54.687 55.803 0.238 0.000 0.832 218 Q CB 2.728 31.542 28.738 0.126 0.000 1.323 218 Q HN 0.359 nan 8.270 nan 0.000 0.448 219 R N 2.044 122.496 120.500 -0.079 0.000 2.288 219 R HA 0.117 4.466 4.340 0.015 0.000 0.326 219 R C -0.985 175.210 176.300 -0.175 0.000 0.959 219 R CA -0.172 55.690 56.100 -0.397 0.000 0.834 219 R CB 0.505 30.480 30.300 -0.541 0.000 1.157 219 R HN 0.627 nan 8.270 nan 0.000 0.470 220 D N 3.793 124.123 120.400 -0.117 0.000 2.701 220 D HA -0.203 4.446 4.640 0.015 0.000 0.235 220 D C 0.822 177.115 176.300 -0.013 0.000 1.155 220 D CA 1.910 55.887 54.000 -0.039 0.000 0.649 220 D CB -1.017 39.757 40.800 -0.044 0.000 1.050 220 D HN 1.066 nan 8.370 nan 0.000 0.425 221 G N -0.723 108.083 108.800 0.010 0.000 2.205 221 G HA2 -0.343 3.626 3.960 0.015 0.000 0.261 221 G HA3 -0.343 3.626 3.960 0.015 0.000 0.261 221 G C 0.052 174.936 174.900 -0.028 0.000 0.980 221 G CA 0.421 45.519 45.100 -0.005 0.000 0.632 221 G HN 0.499 nan 8.290 nan 0.000 0.533 222 E N 1.364 121.550 120.200 -0.024 0.000 2.200 222 E HA 0.387 4.746 4.350 0.015 0.000 0.283 222 E C -0.842 175.759 176.600 0.002 0.000 1.015 222 E CA -0.808 55.581 56.400 -0.018 0.000 0.819 222 E CB 0.895 30.584 29.700 -0.017 0.000 1.081 222 E HN 0.208 nan 8.360 nan 0.000 0.397 223 D N 2.622 123.022 120.400 0.001 0.000 2.458 223 D HA -0.034 4.614 4.640 0.015 0.000 0.243 223 D C 0.189 176.532 176.300 0.072 0.000 1.146 223 D CA 0.466 54.486 54.000 0.033 0.000 0.877 223 D CB 0.641 41.447 40.800 0.010 0.000 1.176 223 D HN 0.193 nan 8.370 nan 0.000 0.461 224 Q N 1.857 121.741 119.800 0.139 0.000 2.375 224 Q HA 0.082 4.431 4.340 0.015 0.000 0.316 224 Q C 0.993 177.075 176.000 0.136 0.000 0.927 224 Q CA -0.064 55.831 55.803 0.153 0.000 1.029 224 Q CB 0.073 28.956 28.738 0.242 0.000 1.202 224 Q HN 0.468 nan 8.270 nan 0.000 0.431 225 T N -0.209 114.403 114.554 0.096 0.000 2.635 225 T HA -0.238 4.121 4.350 0.015 0.000 0.267 225 T C 1.665 176.404 174.700 0.066 0.000 1.040 225 T CA 1.391 63.537 62.100 0.078 0.000 1.156 225 T CB 0.086 68.982 68.868 0.047 0.000 0.863 225 T HN 0.381 nan 8.240 nan 0.000 0.430 226 Q N 0.405 120.237 119.800 0.052 0.000 2.364 226 Q HA -0.063 4.286 4.340 0.015 0.000 0.207 226 Q C 1.296 177.322 176.000 0.043 0.000 0.970 226 Q CA 0.874 56.701 55.803 0.040 0.000 0.888 226 Q CB 0.135 28.892 28.738 0.031 0.000 0.951 226 Q HN 0.534 nan 8.270 nan 0.000 0.469 227 D N -0.606 119.829 120.400 0.058 0.000 2.398 227 D HA 0.053 4.702 4.640 0.015 0.000 0.210 227 D C -0.309 176.022 176.300 0.050 0.000 1.094 227 D CA 0.243 54.271 54.000 0.048 0.000 0.839 227 D CB 0.771 41.601 40.800 0.051 0.000 0.963 227 D HN 0.033 nan 8.370 nan 0.000 0.506 228 T N 1.074 115.680 114.554 0.086 0.000 2.845 228 T HA 0.143 4.502 4.350 0.015 0.000 0.288 228 T C 0.133 174.893 174.700 0.101 0.000 0.980 228 T CA -0.323 61.852 62.100 0.125 0.000 1.071 228 T CB 2.276 71.276 68.868 0.221 0.000 0.941 228 T HN -0.040 nan 8.240 nan 0.000 0.487 229 E N 2.751 123.026 120.200 0.125 0.000 2.130 229 E HA 0.370 4.729 4.350 0.015 0.000 0.284 229 E C -1.250 175.382 176.600 0.053 0.000 1.018 229 E CA -0.672 55.787 56.400 0.098 0.000 0.817 229 E CB 0.473 30.279 29.700 0.176 0.000 1.078 229 E HN 0.320 nan 8.360 nan 0.000 0.396 230 L N 6.886 128.068 121.223 -0.069 0.000 2.316 230 L HA 0.300 4.649 4.340 0.015 0.000 0.280 230 L C -0.728 175.948 176.870 -0.323 0.000 1.006 230 L CA -0.796 53.951 54.840 -0.155 0.000 0.836 230 L CB 1.378 43.400 42.059 -0.062 0.000 1.221 230 L HN 0.402 nan 8.230 nan 0.000 0.418 231 V N 1.534 121.075 119.914 -0.622 0.000 2.953 231 V HA 0.524 4.653 4.120 0.015 0.000 0.304 231 V C 0.353 176.236 176.094 -0.353 0.000 1.073 231 V CA -0.796 61.136 62.300 -0.614 0.000 1.064 231 V CB 0.806 32.018 31.823 -1.019 0.000 1.047 231 V HN 0.700 nan 8.190 nan 0.000 0.478 232 E N 1.516 121.571 120.200 -0.241 0.000 2.392 232 E HA 0.163 4.522 4.350 0.015 0.000 0.264 232 E C 0.306 176.849 176.600 -0.094 0.000 1.024 232 E CA 0.161 56.479 56.400 -0.137 0.000 0.903 232 E CB 0.604 30.244 29.700 -0.099 0.000 0.963 232 E HN 0.860 nan 8.360 nan 0.000 0.432 233 T N 4.109 118.643 114.554 -0.034 0.000 2.928 233 T HA 0.120 4.479 4.350 0.015 0.000 0.305 233 T C 0.658 175.419 174.700 0.102 0.000 1.035 233 T CA 0.180 62.319 62.100 0.065 0.000 1.145 233 T CB 0.181 69.092 68.868 0.072 0.000 0.963 233 T HN 0.349 nan 8.240 nan 0.000 0.545 234 R N 3.092 123.696 120.500 0.175 0.000 2.750 234 R HA 0.588 4.937 4.340 0.015 0.000 0.281 234 R C -3.270 173.152 176.300 0.204 0.000 0.972 234 R CA -2.494 53.704 56.100 0.163 0.000 0.912 234 R CB 1.473 31.827 30.300 0.089 0.000 1.187 234 R HN 0.273 nan 8.270 nan 0.000 0.464 235 P HA 0.115 nan 4.420 nan 0.000 0.280 235 P C -0.052 177.144 177.300 -0.173 0.000 1.244 235 P CA -0.233 62.742 63.100 -0.207 0.000 0.784 235 P CB 1.710 33.316 31.700 -0.157 0.000 0.913 236 A N 3.053 125.712 122.820 -0.268 0.000 2.016 236 A HA 0.277 4.606 4.320 0.015 0.000 0.217 236 A C 1.659 179.166 177.584 -0.129 0.000 1.162 236 A CA 1.508 53.457 52.037 -0.146 0.000 0.662 236 A CB -1.229 17.685 19.000 -0.144 0.000 0.812 236 A HN 0.696 nan 8.150 nan 0.000 0.450 237 G N -0.211 108.482 108.800 -0.179 0.000 2.201 237 G HA2 -0.230 3.738 3.960 0.015 0.000 0.212 237 G HA3 -0.230 3.738 3.960 0.015 0.000 0.212 237 G C 0.270 175.095 174.900 -0.124 0.000 0.994 237 G CA 0.727 45.750 45.100 -0.128 0.000 0.644 237 G HN 0.800 nan 8.290 nan 0.000 0.508 238 D N -0.178 120.134 120.400 -0.147 0.000 2.462 238 D HA 0.452 5.101 4.640 0.015 0.000 0.221 238 D C 1.630 177.845 176.300 -0.141 0.000 1.173 238 D CA 0.370 54.299 54.000 -0.118 0.000 0.831 238 D CB -0.224 40.521 40.800 -0.091 0.000 1.001 238 D HN 1.548 nan 8.370 nan 0.000 0.499 239 G N -0.044 108.635 108.800 -0.201 0.000 2.175 239 G HA2 -0.235 3.734 3.960 0.015 0.000 0.244 239 G HA3 -0.235 3.734 3.960 0.015 0.000 0.244 239 G C 0.424 175.185 174.900 -0.232 0.000 0.982 239 G CA 0.484 45.463 45.100 -0.202 0.000 0.641 239 G HN 0.870 nan 8.290 nan 0.000 0.527 240 T N -2.097 112.258 114.554 -0.331 0.000 2.910 240 T HA 0.844 5.203 4.350 0.015 0.000 0.287 240 T C -0.428 173.845 174.700 -0.711 0.000 1.050 240 T CA -0.940 60.988 62.100 -0.287 0.000 1.011 240 T CB 2.558 71.351 68.868 -0.125 0.000 1.195 240 T HN 0.459 nan 8.240 nan 0.000 0.540 241 F N -0.292 119.386 119.950 -0.454 0.000 2.631 241 F HA 0.675 5.211 4.527 0.016 0.000 0.328 241 F C 0.226 175.483 175.800 -0.904 0.000 1.067 241 F CA -0.933 56.677 58.000 -0.650 0.000 0.969 241 F CB 2.478 41.026 39.000 -0.754 0.000 1.332 241 F HN 0.600 nan 8.300 nan 0.000 0.490 242 Q N 0.888 120.574 119.800 -0.189 0.000 2.456 242 Q HA 0.632 4.981 4.340 0.015 0.000 0.283 242 Q C -1.514 174.724 176.000 0.397 0.000 1.084 242 Q CA -1.308 54.614 55.803 0.198 0.000 0.801 242 Q CB 3.831 32.743 28.738 0.290 0.000 1.434 242 Q HN 0.501 nan 8.270 nan 0.000 0.419 243 K N 1.192 121.890 120.400 0.497 0.000 2.587 243 K HA 0.476 4.805 4.320 0.015 0.000 0.276 243 K C -1.966 174.701 176.600 0.111 0.000 0.956 243 K CA -0.602 55.814 56.287 0.216 0.000 0.857 243 K CB 1.919 34.550 32.500 0.219 0.000 1.431 243 K HN 0.748 nan 8.250 nan 0.000 0.420 244 W N 0.736 121.896 121.300 -0.233 0.000 3.029 244 W HA 0.837 5.507 4.660 0.016 0.000 0.339 244 W C -1.910 174.470 176.519 -0.233 0.000 1.198 244 W CA -1.095 55.978 57.345 -0.453 0.000 1.148 244 W CB 1.356 30.122 29.460 -1.156 0.000 1.451 244 W HN 0.684 nan 8.180 nan 0.000 0.564 245 A N 1.149 124.171 122.820 0.338 0.000 2.455 245 A HA 0.864 5.193 4.320 0.015 0.000 0.300 245 A C -1.519 176.482 177.584 0.695 0.000 1.040 245 A CA -0.444 51.843 52.037 0.417 0.000 0.697 245 A CB 1.322 20.476 19.000 0.256 0.000 1.265 245 A HN 1.382 nan 8.150 nan 0.000 0.407 246 A N 0.975 124.144 122.820 0.582 0.000 2.454 246 A HA 0.890 5.218 4.320 0.015 0.000 0.302 246 A C -0.457 177.121 177.584 -0.010 0.000 1.079 246 A CA -0.131 52.083 52.037 0.295 0.000 0.731 246 A CB 1.499 20.597 19.000 0.164 0.000 1.299 246 A HN 2.254 nan 8.150 nan 0.000 0.413 247 V N -1.029 118.649 119.914 -0.392 0.000 2.962 247 V HA 0.866 4.995 4.120 0.015 0.000 0.313 247 V C -0.693 175.155 176.094 -0.410 0.000 1.099 247 V CA -0.844 61.197 62.300 -0.433 0.000 0.971 247 V CB 1.439 32.867 31.823 -0.659 0.000 1.028 247 V HN 0.725 nan 8.190 nan 0.000 0.430 248 V N 3.215 122.955 119.914 -0.291 0.000 2.398 248 V HA 0.678 4.806 4.120 0.015 0.000 0.286 248 V C -0.143 175.780 176.094 -0.285 0.000 1.026 248 V CA -0.298 61.844 62.300 -0.264 0.000 0.868 248 V CB 1.435 33.169 31.823 -0.149 0.000 0.982 248 V HN 0.794 nan 8.190 nan 0.000 0.443 249 V N 6.642 126.351 119.914 -0.341 0.000 2.823 249 V HA 0.480 4.609 4.120 0.015 0.000 0.312 249 V C -2.518 173.475 176.094 -0.169 0.000 1.072 249 V CA -2.317 59.780 62.300 -0.338 0.000 0.937 249 V CB 2.704 34.117 31.823 -0.684 0.000 1.013 249 V HN 0.691 nan 8.190 nan 0.000 0.430 250 P HA 0.134 nan 4.420 nan 0.000 0.267 250 P C -0.344 176.942 177.300 -0.023 0.000 1.205 250 P CA 0.156 63.252 63.100 -0.008 0.000 0.765 250 P CB 0.300 32.020 31.700 0.032 0.000 0.828 251 S N 2.529 118.219 115.700 -0.017 0.000 2.546 251 S HA 0.316 4.795 4.470 0.015 0.000 0.290 251 S C 1.590 176.192 174.600 0.002 0.000 1.290 251 S CA 1.083 59.273 58.200 -0.017 0.000 1.069 251 S CB -0.347 62.849 63.200 -0.007 0.000 0.846 251 S HN 0.894 nan 8.310 nan 0.000 0.495 252 G N 2.736 111.533 108.800 -0.005 0.000 2.307 252 G HA2 -0.214 3.755 3.960 0.015 0.000 0.210 252 G HA3 -0.214 3.755 3.960 0.015 0.000 0.210 252 G C 0.466 175.384 174.900 0.031 0.000 1.005 252 G CA -0.032 45.072 45.100 0.008 0.000 0.634 252 G HN 0.618 nan 8.290 nan 0.000 0.496 253 Q N 0.212 120.044 119.800 0.053 0.000 2.246 253 Q HA 0.287 4.636 4.340 0.015 0.000 0.202 253 Q C 1.754 177.879 176.000 0.209 0.000 0.883 253 Q CA 0.316 56.198 55.803 0.133 0.000 0.952 253 Q CB 0.241 29.101 28.738 0.204 0.000 1.078 253 Q HN 0.618 nan 8.270 nan 0.000 0.493 254 E N 0.879 121.123 120.200 0.072 0.000 2.130 254 E HA -0.242 4.117 4.350 0.015 0.000 0.196 254 E C 1.459 178.242 176.600 0.304 0.000 0.998 254 E CA 1.294 57.707 56.400 0.022 0.000 0.806 254 E CB 0.080 29.596 29.700 -0.306 0.000 0.738 254 E HN 0.277 nan 8.360 nan 0.000 0.459 255 Q N -0.133 119.813 119.800 0.243 0.000 2.437 255 Q HA 0.001 4.349 4.340 0.015 0.000 0.210 255 Q C 1.590 177.742 176.000 0.253 0.000 0.972 255 Q CA 0.752 56.720 55.803 0.275 0.000 0.903 255 Q CB 0.063 28.905 28.738 0.174 0.000 0.967 255 Q HN 0.193 nan 8.270 nan 0.000 0.486 256 R N -1.010 119.629 120.500 0.232 0.000 2.236 256 R HA 0.005 4.354 4.340 0.015 0.000 0.208 256 R C -0.169 176.171 176.300 0.067 0.000 1.036 256 R CA 0.456 56.611 56.100 0.092 0.000 1.001 256 R CB 0.180 30.452 30.300 -0.047 0.000 0.896 256 R HN 0.226 nan 8.270 nan 0.000 0.464 257 Y N 0.697 121.182 120.300 0.309 0.000 2.330 257 Y HA 0.197 4.756 4.550 0.014 0.000 0.336 257 Y C 0.495 176.745 175.900 0.584 0.000 1.036 257 Y CA -0.490 57.879 58.100 0.450 0.000 1.125 257 Y CB 1.830 40.525 38.460 0.392 0.000 1.194 257 Y HN -0.100 nan 8.280 nan 0.000 0.469 258 T N -0.313 114.631 114.554 0.650 0.000 2.893 258 T HA 0.487 4.846 4.350 0.015 0.000 0.293 258 T C -1.078 173.658 174.700 0.060 0.000 1.027 258 T CA -0.879 61.386 62.100 0.276 0.000 0.988 258 T CB 1.141 70.080 68.868 0.119 0.000 1.043 258 T HN 0.756 nan 8.240 nan 0.000 0.461 259 c N 3.768 122.073 118.600 -0.493 0.000 2.355 259 c HA 0.662 5.241 4.570 0.015 0.000 0.332 259 c C -0.533 173.213 174.090 -0.573 0.000 1.255 259 c CA -0.347 55.513 56.329 -0.781 0.000 1.792 259 c CB -0.392 41.390 42.510 -1.214 0.000 2.300 259 c HN 1.023 nan 8.230 nan 0.000 0.515 260 H N 4.093 122.970 119.070 -0.321 0.000 2.547 260 H HA 0.527 5.093 4.556 0.015 0.000 0.342 260 H C -0.929 174.287 175.328 -0.187 0.000 1.048 260 H CA -0.361 55.572 56.048 -0.191 0.000 1.204 260 H CB 1.901 31.591 29.762 -0.119 0.000 1.493 260 H HN 0.514 nan 8.280 nan 0.000 0.511 261 V N 4.094 123.956 119.914 -0.086 0.000 2.448 261 V HA 0.221 4.350 4.120 0.015 0.000 0.295 261 V C -0.318 175.736 176.094 -0.067 0.000 1.025 261 V CA -0.743 61.493 62.300 -0.106 0.000 0.859 261 V CB 1.948 33.686 31.823 -0.141 0.000 0.988 261 V HN 0.734 nan 8.190 nan 0.000 0.431 262 Q N 4.002 123.761 119.800 -0.068 0.000 2.330 262 Q HA 0.613 4.962 4.340 0.015 0.000 0.269 262 Q C -1.056 174.924 176.000 -0.034 0.000 1.022 262 Q CA -0.547 55.228 55.803 -0.047 0.000 0.796 262 Q CB 2.472 31.179 28.738 -0.052 0.000 1.271 262 Q HN 0.818 nan 8.270 nan 0.000 0.450 263 H N 1.195 120.190 119.070 -0.125 0.000 3.085 263 H HA 0.024 4.590 4.556 0.015 0.000 0.356 263 H C -0.038 175.245 175.328 -0.074 0.000 1.178 263 H CA -0.180 55.789 56.048 -0.132 0.000 1.214 263 H CB 1.748 31.400 29.762 -0.184 0.000 1.881 263 H HN 0.903 nan 8.280 nan 0.000 0.538 264 E N 1.967 121.853 120.200 -0.523 0.000 2.267 264 E HA -0.077 4.282 4.350 0.015 0.000 0.197 264 E C 1.371 177.949 176.600 -0.036 0.000 0.998 264 E CA 1.328 57.572 56.400 -0.260 0.000 0.830 264 E CB -0.120 29.395 29.700 -0.309 0.000 0.751 264 E HN 0.633 nan 8.360 nan 0.000 0.491 265 G N 0.949 109.869 108.800 0.200 0.000 2.650 265 G HA2 0.049 4.018 3.960 0.015 0.000 0.214 265 G HA3 0.049 4.018 3.960 0.015 0.000 0.214 265 G C 0.517 175.515 174.900 0.164 0.000 1.136 265 G CA -0.133 45.128 45.100 0.268 0.000 0.789 265 G HN 0.093 nan 8.290 nan 0.000 0.536 266 L N 1.172 122.474 121.223 0.133 0.000 2.312 266 L HA 0.278 4.627 4.340 0.015 0.000 0.281 266 L C -0.878 176.014 176.870 0.036 0.000 1.070 266 L CA -1.812 53.066 54.840 0.064 0.000 0.805 266 L CB 1.908 43.992 42.059 0.041 0.000 1.174 266 L HN -0.073 nan 8.230 nan 0.000 0.434 267 P HA -0.027 nan 4.420 nan 0.000 0.223 267 P C -0.313 176.990 177.300 0.006 0.000 1.151 267 P CA 1.002 64.112 63.100 0.016 0.000 0.787 267 P CB 0.438 32.147 31.700 0.016 0.000 0.788 268 K N -0.888 119.514 120.400 0.004 0.000 2.546 268 K HA 0.439 4.768 4.320 0.015 0.000 0.264 268 K C -2.971 173.626 176.600 -0.005 0.000 0.937 268 K CA -2.116 54.170 56.287 -0.002 0.000 0.833 268 K CB 1.796 34.295 32.500 -0.002 0.000 1.378 268 K HN -0.289 nan 8.250 nan 0.000 0.432 269 P HA 0.057 nan 4.420 nan 0.000 0.266 269 P C -0.940 176.348 177.300 -0.020 0.000 1.195 269 P CA -0.055 63.041 63.100 -0.008 0.000 0.768 269 P CB 0.477 32.181 31.700 0.008 0.000 0.838 270 L N 2.340 123.535 121.223 -0.047 0.000 2.309 270 L HA 0.398 4.747 4.340 0.015 0.000 0.282 270 L C 0.344 177.120 176.870 -0.157 0.000 1.036 270 L CA -0.257 54.532 54.840 -0.085 0.000 0.806 270 L CB 1.416 43.419 42.059 -0.094 0.000 1.220 270 L HN 0.295 nan 8.230 nan 0.000 0.429 271 T N 3.975 118.407 114.554 -0.203 0.000 2.779 271 T HA 0.606 4.965 4.350 0.015 0.000 0.280 271 T C -0.384 174.129 174.700 -0.313 0.000 0.987 271 T CA -0.456 61.409 62.100 -0.392 0.000 0.966 271 T CB 1.376 70.030 68.868 -0.356 0.000 0.933 271 T HN 0.141 nan 8.240 nan 0.000 0.442 272 L N 3.581 124.577 121.223 -0.378 0.000 2.325 272 L HA 0.668 5.016 4.340 0.015 0.000 0.278 272 L C 0.500 177.169 176.870 -0.335 0.000 1.023 272 L CA -0.519 54.127 54.840 -0.324 0.000 0.811 272 L CB 1.386 43.237 42.059 -0.347 0.000 1.249 272 L HN 0.456 nan 8.230 nan 0.000 0.431 273 R N 1.019 121.342 120.500 -0.295 0.000 2.867 273 R HA 0.315 4.664 4.340 0.015 0.000 0.268 273 R C -0.710 175.429 176.300 -0.268 0.000 1.014 273 R CA -0.617 55.365 56.100 -0.197 0.000 0.946 273 R CB 1.281 31.549 30.300 -0.053 0.000 1.208 273 R HN 0.589 nan 8.270 nan 0.000 0.477 274 W N 1.086 122.455 121.300 0.115 0.000 3.330 274 W HA 0.111 4.779 4.660 0.015 0.000 0.348 274 W C 0.345 176.897 176.519 0.055 0.000 1.205 274 W CA -0.044 57.359 57.345 0.097 0.000 1.841 274 W CB 0.629 30.168 29.460 0.132 0.000 1.084 274 W HN 0.543 nan 8.180 nan 0.000 0.665 275 E N 0.000 120.319 120.200 0.198 0.000 2.725 275 E HA 0.000 4.359 4.350 0.015 0.000 0.291 275 E CA 0.000 56.478 56.400 0.130 0.000 0.976 275 E CB 0.000 29.776 29.700 0.126 0.000 0.812 275 E HN 0.000 nan 8.360 nan 0.000 0.440