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 2x4o_1_A DATA FIRST_RESID 1 DATA SEQUENCE GSHSMRYFFT SVSRPGRGEP RFIAVGYVDD TQFVRFDSDA ASQRMEPRAP DATA SEQUENCE WIEQEGPEYW DGETRKVKAH SQTHRVDLGT LRGYYNQSEA GSHTVQRMYG DATA SEQUENCE cDVGSDWRFL RGYHQYAYDG KDYIALKEDL RSWTAADMAA QTTKHKWEAA DATA SEQUENCE HVAEQLRAYL EGTcVEWLRR YLENGKETLQ RTDAPKTHMT HHAVSDHEAT DATA SEQUENCE LRcWALSFYP AEITLTWQRD GEDQTQDTEL VETRPAGDGT FQKWAAVVVP DATA SEQUENCE SGQEQRYTcH VQHEGLPKPL TLRWE VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 G HA2 0.000 nan 3.960 nan 0.000 0.244 1 G HA3 0.000 4.028 3.960 0.114 0.000 0.244 1 G C 0.000 174.830 174.900 -0.117 0.000 0.946 1 G CA 0.000 45.071 45.100 -0.049 0.000 0.502 2 S N -0.823 114.757 115.700 -0.201 0.000 2.669 2 S HA 0.814 5.352 4.470 0.114 0.000 0.270 2 S C -0.400 173.908 174.600 -0.486 0.000 1.225 2 S CA -0.485 57.610 58.200 -0.175 0.000 0.991 2 S CB 1.313 64.464 63.200 -0.081 0.000 0.987 2 S HN 0.762 nan 8.310 nan 0.000 0.552 3 H N -0.460 118.598 119.070 -0.021 0.000 2.985 3 H HA 0.689 5.313 4.556 0.113 0.000 0.360 3 H C -0.858 174.448 175.328 -0.037 0.000 1.221 3 H CA -0.656 55.358 56.048 -0.056 0.000 1.121 3 H CB 1.956 31.619 29.762 -0.165 0.000 1.854 3 H HN 0.894 nan 8.280 nan 0.000 0.551 4 S N 0.843 116.620 115.700 0.128 0.000 2.546 4 S HA 0.583 5.121 4.470 0.114 0.000 0.274 4 S C -0.768 173.918 174.600 0.143 0.000 1.121 4 S CA -0.951 57.319 58.200 0.117 0.000 0.887 4 S CB 2.653 65.914 63.200 0.100 0.000 1.094 4 S HN 0.607 nan 8.310 nan 0.000 0.474 5 M N 2.593 122.295 119.600 0.171 0.000 2.253 5 M HA 0.594 5.142 4.480 0.114 0.000 0.314 5 M C -1.369 175.048 176.300 0.195 0.000 1.019 5 M CA -0.348 55.076 55.300 0.206 0.000 0.932 5 M CB 1.487 34.239 32.600 0.254 0.000 1.606 5 M HN 0.850 nan 8.290 nan 0.000 0.430 6 R N 3.553 124.128 120.500 0.124 0.000 2.673 6 R HA 0.470 4.878 4.340 0.114 0.000 0.281 6 R C -2.047 174.125 176.300 -0.212 0.000 0.991 6 R CA -0.743 55.341 56.100 -0.027 0.000 0.896 6 R CB 2.220 32.455 30.300 -0.108 0.000 1.201 6 R HN 0.636 nan 8.270 nan 0.000 0.457 7 Y N 1.602 121.738 120.300 -0.273 0.000 2.352 7 Y HA 0.443 5.060 4.550 0.111 0.000 0.339 7 Y C -0.414 175.018 175.900 -0.780 0.000 0.992 7 Y CA -0.538 57.281 58.100 -0.468 0.000 1.100 7 Y CB 1.394 39.495 38.460 -0.598 0.000 1.192 7 Y HN 0.395 nan 8.280 nan 0.000 0.458 8 F N 3.587 123.252 119.950 -0.474 0.000 2.482 8 F HA 0.621 5.214 4.527 0.109 0.000 0.331 8 F C -1.037 174.383 175.800 -0.633 0.000 1.115 8 F CA -0.989 56.799 58.000 -0.353 0.000 0.955 8 F CB 1.254 40.182 39.000 -0.119 0.000 1.136 8 F HN 0.219 nan 8.300 nan 0.000 0.452 9 F N 0.591 120.605 119.950 0.107 0.000 2.547 9 F HA 0.593 5.185 4.527 0.109 0.000 0.316 9 F C -0.194 175.624 175.800 0.029 0.000 1.121 9 F CA -0.815 57.166 58.000 -0.032 0.000 0.911 9 F CB 2.428 41.443 39.000 0.023 0.000 1.179 9 F HN 0.229 nan 8.300 nan 0.000 0.443 10 T N 1.385 115.980 114.554 0.069 0.000 2.848 10 T HA 0.500 4.918 4.350 0.114 0.000 0.285 10 T C -1.020 173.784 174.700 0.174 0.000 0.995 10 T CA -0.814 61.369 62.100 0.138 0.000 0.970 10 T CB 1.718 70.625 68.868 0.065 0.000 0.976 10 T HN 0.504 nan 8.240 nan 0.000 0.441 11 S N 2.425 118.324 115.700 0.331 0.000 2.605 11 S HA 0.693 5.231 4.470 0.114 0.000 0.308 11 S C -1.071 173.699 174.600 0.282 0.000 1.113 11 S CA -0.526 57.909 58.200 0.391 0.000 1.049 11 S CB 0.624 64.175 63.200 0.584 0.000 1.001 11 S HN 0.485 nan 8.310 nan 0.000 0.480 12 V N 4.942 124.987 119.914 0.219 0.000 2.443 12 V HA 0.474 4.662 4.120 0.114 0.000 0.293 12 V C 0.231 176.413 176.094 0.147 0.000 1.021 12 V CA -0.901 61.496 62.300 0.162 0.000 0.848 12 V CB 1.538 33.424 31.823 0.106 0.000 0.998 12 V HN 0.983 nan 8.190 nan 0.000 0.424 13 S N 5.239 121.030 115.700 0.153 0.000 2.549 13 S HA 0.452 4.990 4.470 0.114 0.000 0.279 13 S C 0.050 174.701 174.600 0.085 0.000 1.321 13 S CA -0.501 57.777 58.200 0.129 0.000 1.054 13 S CB 0.492 63.788 63.200 0.160 0.000 0.899 13 S HN 0.718 nan 8.310 nan 0.000 0.497 14 R N 2.270 122.813 120.500 0.071 0.000 2.564 14 R HA 0.308 4.716 4.340 0.114 0.000 0.282 14 R C -2.954 173.371 176.300 0.041 0.000 1.573 14 R CA -1.808 54.319 56.100 0.046 0.000 1.588 14 R CB 0.761 31.087 30.300 0.043 0.000 1.154 14 R HN 0.468 nan 8.270 nan 0.000 0.606 15 P HA -0.083 nan 4.420 nan 0.000 0.260 15 P C 0.892 178.209 177.300 0.027 0.000 1.172 15 P CA 1.218 64.340 63.100 0.038 0.000 0.760 15 P CB 0.644 32.366 31.700 0.037 0.000 0.773 16 G N 3.435 112.251 108.800 0.027 0.000 2.175 16 G HA2 -0.335 3.693 3.960 0.114 0.000 0.265 16 G HA3 -0.335 3.693 3.960 0.114 0.000 0.265 16 G C 0.624 175.535 174.900 0.019 0.000 0.979 16 G CA -0.064 45.049 45.100 0.020 0.000 0.663 16 G HN 0.600 nan 8.290 nan 0.000 0.533 17 R N -0.120 120.393 120.500 0.022 0.000 2.748 17 R HA 0.480 4.888 4.340 0.114 0.000 0.395 17 R C 1.264 177.579 176.300 0.026 0.000 1.128 17 R CA 0.350 56.462 56.100 0.020 0.000 1.042 17 R CB 0.370 30.681 30.300 0.018 0.000 1.392 17 R HN 1.319 nan 8.270 nan 0.000 0.582 18 G N 1.176 109.992 108.800 0.027 0.000 2.584 18 G HA2 -0.243 3.785 3.960 0.114 0.000 0.229 18 G HA3 -0.243 3.785 3.960 0.114 0.000 0.229 18 G C -0.547 174.377 174.900 0.041 0.000 1.320 18 G CA -0.746 44.372 45.100 0.030 0.000 0.891 18 G HN 0.222 nan 8.290 nan 0.000 0.573 19 E N 1.485 121.713 120.200 0.047 0.000 2.408 19 E HA 0.359 4.777 4.350 0.114 0.000 0.259 19 E C -2.023 174.624 176.600 0.079 0.000 1.110 19 E CA -1.082 55.355 56.400 0.061 0.000 0.929 19 E CB 0.102 29.841 29.700 0.065 0.000 0.971 19 E HN 0.275 nan 8.360 nan 0.000 0.438 20 P HA 0.083 nan 4.420 nan 0.000 0.268 20 P C -0.197 177.201 177.300 0.162 0.000 1.205 20 P CA -0.161 63.016 63.100 0.128 0.000 0.771 20 P CB 0.436 32.226 31.700 0.150 0.000 0.858 21 R N 2.893 123.486 120.500 0.154 0.000 2.489 21 R HA 0.324 4.732 4.340 0.114 0.000 0.287 21 R C -1.236 175.224 176.300 0.266 0.000 1.053 21 R CA 0.240 56.439 56.100 0.165 0.000 1.036 21 R CB -0.714 29.647 30.300 0.102 0.000 0.966 21 R HN 0.383 nan 8.270 nan 0.000 0.432 22 F N 6.065 126.089 119.950 0.123 0.000 2.507 22 F HA 0.558 5.151 4.527 0.110 0.000 0.328 22 F C -1.248 174.661 175.800 0.183 0.000 1.136 22 F CA -0.987 57.108 58.000 0.159 0.000 0.930 22 F CB 1.010 40.121 39.000 0.186 0.000 1.166 22 F HN 0.406 nan 8.300 nan 0.000 0.436 23 I N 5.727 125.976 120.570 -0.536 0.000 2.499 23 I HA 0.677 4.915 4.170 0.114 0.000 0.288 23 I C -0.845 174.941 176.117 -0.552 0.000 1.048 23 I CA -0.907 60.150 61.300 -0.405 0.000 1.062 23 I CB 1.945 39.840 38.000 -0.175 0.000 1.238 23 I HN 0.758 nan 8.210 nan 0.000 0.426 24 A N 6.331 128.925 122.820 -0.378 0.000 2.355 24 A HA 0.900 5.288 4.320 0.114 0.000 0.317 24 A C -0.801 176.646 177.584 -0.228 0.000 1.094 24 A CA -0.576 51.251 52.037 -0.351 0.000 0.764 24 A CB 1.647 20.566 19.000 -0.135 0.000 1.230 24 A HN 0.606 nan 8.150 nan 0.000 0.448 25 V N -0.321 119.436 119.914 -0.263 0.000 2.841 25 V HA 0.976 5.164 4.120 0.114 0.000 0.310 25 V C 0.011 176.000 176.094 -0.176 0.000 1.090 25 V CA -0.107 62.064 62.300 -0.214 0.000 0.930 25 V CB 1.458 33.169 31.823 -0.186 0.000 1.014 25 V HN 1.475 nan 8.190 nan 0.000 0.425 26 G N 2.225 110.787 108.800 -0.397 0.000 2.452 26 G HA2 0.725 4.753 3.960 0.114 0.000 0.324 26 G HA3 0.725 4.753 3.960 0.114 0.000 0.324 26 G C -1.940 172.725 174.900 -0.392 0.000 1.214 26 G CA -0.709 44.058 45.100 -0.554 0.000 0.947 26 G HN 0.715 nan 8.290 nan 0.000 0.478 27 Y N 0.371 120.755 120.300 0.140 0.000 2.477 27 Y HA 0.490 5.108 4.550 0.114 0.000 0.347 27 Y C -0.139 176.000 175.900 0.399 0.000 0.981 27 Y CA -0.835 57.487 58.100 0.370 0.000 1.033 27 Y CB 2.947 41.572 38.460 0.275 0.000 1.245 27 Y HN 0.362 nan 8.280 nan 0.000 0.455 28 V N 4.432 124.640 119.914 0.490 0.000 2.347 28 V HA 0.264 4.452 4.120 0.114 0.000 0.280 28 V C -0.205 176.074 176.094 0.307 0.000 1.021 28 V CA -0.649 61.800 62.300 0.249 0.000 0.847 28 V CB 0.702 32.528 31.823 0.004 0.000 0.990 28 V HN 0.985 nan 8.190 nan 0.000 0.444 29 D N 3.465 124.015 120.400 0.249 0.000 3.771 29 D HA -0.241 4.467 4.640 0.114 0.000 0.145 29 D C 0.570 177.009 176.300 0.231 0.000 0.892 29 D CA 1.780 55.905 54.000 0.209 0.000 1.080 29 D CB -0.344 40.603 40.800 0.245 0.000 0.498 29 D HN 0.684 nan 8.370 nan 0.000 0.499 30 D N 0.616 121.173 120.400 0.262 0.000 2.388 30 D HA 0.138 4.846 4.640 0.114 0.000 0.221 30 D C -0.263 176.435 176.300 0.664 0.000 1.133 30 D CA 0.440 54.622 54.000 0.304 0.000 0.831 30 D CB 0.243 41.036 40.800 -0.012 0.000 0.962 30 D HN 0.072 nan 8.370 nan 0.000 0.502 31 T N 0.966 115.921 114.554 0.669 0.000 2.770 31 T HA 0.173 4.591 4.350 0.114 0.000 0.283 31 T C 0.062 175.061 174.700 0.498 0.000 0.988 31 T CA -0.546 61.902 62.100 0.580 0.000 0.957 31 T CB 2.412 71.581 68.868 0.502 0.000 0.930 31 T HN -0.046 nan 8.240 nan 0.000 0.443 32 Q N 2.485 122.412 119.800 0.213 0.000 2.332 32 Q HA 0.279 4.687 4.340 0.114 0.000 0.263 32 Q C -0.210 175.783 176.000 -0.011 0.000 0.979 32 Q CA -0.137 55.504 55.803 -0.270 0.000 0.885 32 Q CB 0.335 28.741 28.738 -0.553 0.000 1.218 32 Q HN 0.820 nan 8.270 nan 0.000 0.405 33 F N 2.200 121.980 119.950 -0.284 0.000 2.834 33 F HA 0.304 4.899 4.527 0.113 0.000 0.332 33 F C -0.614 175.044 175.800 -0.237 0.000 1.056 33 F CA -0.383 57.401 58.000 -0.360 0.000 1.178 33 F CB 0.216 38.891 39.000 -0.542 0.000 1.037 33 F HN 0.184 nan 8.300 nan 0.000 0.580 34 V N 0.468 119.952 119.914 -0.717 0.000 3.159 34 V HA 0.889 5.077 4.120 0.114 0.000 0.308 34 V C -0.841 175.081 176.094 -0.286 0.000 1.190 34 V CA -1.170 60.900 62.300 -0.383 0.000 1.037 34 V CB 1.906 33.529 31.823 -0.334 0.000 1.060 34 V HN 0.577 nan 8.190 nan 0.000 0.437 35 R N 1.267 121.695 120.500 -0.120 0.000 2.764 35 R HA 0.874 5.282 4.340 0.114 0.000 0.270 35 R C -2.015 174.327 176.300 0.071 0.000 1.014 35 R CA -0.689 55.361 56.100 -0.083 0.000 0.904 35 R CB 2.027 32.248 30.300 -0.132 0.000 1.236 35 R HN 0.942 nan 8.270 nan 0.000 0.466 36 F N 1.052 120.946 119.950 -0.093 0.000 2.588 36 F HA 0.451 5.045 4.527 0.112 0.000 0.314 36 F C -1.821 173.949 175.800 -0.050 0.000 1.134 36 F CA -0.597 57.386 58.000 -0.028 0.000 0.961 36 F CB 2.474 41.511 39.000 0.062 0.000 1.239 36 F HN 0.711 nan 8.300 nan 0.000 0.448 37 D N 2.900 122.890 120.400 -0.684 0.000 2.542 37 D HA 0.190 4.899 4.640 0.114 0.000 0.252 37 D C 0.669 176.614 176.300 -0.592 0.000 1.222 37 D CA 0.074 53.814 54.000 -0.432 0.000 0.895 37 D CB 2.098 42.743 40.800 -0.259 0.000 1.207 37 D HN 0.562 nan 8.370 nan 0.000 0.558 38 S N 2.668 118.253 115.700 -0.192 0.000 2.420 38 S HA -0.215 4.323 4.470 0.114 0.000 0.237 38 S C 1.060 175.625 174.600 -0.058 0.000 1.023 38 S CA 1.080 59.288 58.200 0.013 0.000 0.991 38 S CB 0.039 63.425 63.200 0.309 0.000 0.792 38 S HN 0.409 nan 8.310 nan 0.000 0.488 39 D N 2.002 122.356 120.400 -0.076 0.000 2.323 39 D HA 0.413 5.121 4.640 0.114 0.000 0.209 39 D C 0.985 177.229 176.300 -0.094 0.000 0.973 39 D CA 0.755 54.720 54.000 -0.058 0.000 0.874 39 D CB -0.174 40.605 40.800 -0.036 0.000 0.930 39 D HN 0.623 nan 8.370 nan 0.000 0.521 40 A N 0.227 122.951 122.820 -0.160 0.000 2.296 40 A HA 0.550 4.938 4.320 0.114 0.000 0.264 40 A C 1.462 178.966 177.584 -0.133 0.000 1.097 40 A CA 0.339 52.284 52.037 -0.154 0.000 0.811 40 A CB 0.545 19.426 19.000 -0.200 0.000 1.072 40 A HN 0.117 nan 8.150 nan 0.000 0.495 41 A N 0.075 122.833 122.820 -0.103 0.000 1.970 41 A HA 0.040 4.428 4.320 0.114 0.000 0.216 41 A C 2.387 179.930 177.584 -0.068 0.000 1.170 41 A CA 1.923 53.917 52.037 -0.072 0.000 0.645 41 A CB -1.073 17.892 19.000 -0.058 0.000 0.816 41 A HN 1.602 nan 8.150 nan 0.000 0.447 42 S N -1.439 114.208 115.700 -0.089 0.000 2.368 42 S HA -0.213 4.325 4.470 0.114 0.000 0.225 42 S C 0.999 175.587 174.600 -0.020 0.000 1.030 42 S CA 1.346 59.508 58.200 -0.063 0.000 0.999 42 S CB -0.356 62.794 63.200 -0.084 0.000 0.844 42 S HN 0.535 nan 8.310 nan 0.000 0.459 43 Q N 0.135 119.904 119.800 -0.052 0.000 2.480 43 Q HA -0.128 4.280 4.340 0.114 0.000 0.265 43 Q C -0.702 175.481 176.000 0.304 0.000 1.072 43 Q CA 0.994 56.860 55.803 0.105 0.000 1.018 43 Q CB -1.273 27.546 28.738 0.134 0.000 1.433 43 Q HN 0.643 nan 8.270 nan 0.000 0.513 44 R N -0.256 120.365 120.500 0.202 0.000 2.832 44 R HA 0.556 4.964 4.340 0.114 0.000 0.271 44 R C 0.380 176.906 176.300 0.377 0.000 0.996 44 R CA -1.335 54.919 56.100 0.257 0.000 0.977 44 R CB 0.605 30.963 30.300 0.097 0.000 1.168 44 R HN 0.159 nan 8.270 nan 0.000 0.482 45 M N 1.576 121.407 119.600 0.385 0.000 2.238 45 M HA 0.077 4.625 4.480 0.114 0.000 0.350 45 M C -0.529 175.897 176.300 0.210 0.000 1.321 45 M CA 1.092 56.612 55.300 0.367 0.000 1.097 45 M CB 0.311 33.118 32.600 0.346 0.000 1.713 45 M HN 0.379 nan 8.290 nan 0.000 0.455 46 E N 6.264 126.501 120.200 0.062 0.000 2.244 46 E HA 0.547 4.965 4.350 0.114 0.000 0.266 46 E C -2.536 173.950 176.600 -0.191 0.000 0.914 46 E CA -2.159 54.098 56.400 -0.239 0.000 0.794 46 E CB 1.219 30.796 29.700 -0.205 0.000 1.210 46 E HN 0.464 nan 8.360 nan 0.000 0.414 47 P HA 0.150 nan 4.420 nan 0.000 0.275 47 P C -0.305 176.904 177.300 -0.152 0.000 1.227 47 P CA -0.316 62.723 63.100 -0.101 0.000 0.781 47 P CB 0.893 32.488 31.700 -0.175 0.000 0.906 48 R N 0.637 121.043 120.500 -0.157 0.000 2.572 48 R HA 0.532 4.941 4.340 0.114 0.000 0.370 48 R C -0.045 176.129 176.300 -0.209 0.000 1.005 48 R CA -0.298 55.694 56.100 -0.180 0.000 1.146 48 R CB 0.640 30.824 30.300 -0.192 0.000 1.390 48 R HN 0.556 nan 8.270 nan 0.000 0.553 49 A N 0.777 123.408 122.820 -0.315 0.000 2.515 49 A HA 0.624 5.012 4.320 0.114 0.000 0.298 49 A C -2.306 174.992 177.584 -0.477 0.000 1.059 49 A CA -1.242 50.505 52.037 -0.484 0.000 0.698 49 A CB 1.993 20.410 19.000 -0.972 0.000 1.289 49 A HN -0.189 nan 8.150 nan 0.000 0.404 50 P HA -0.119 nan 4.420 nan 0.000 0.217 50 P C 1.166 178.430 177.300 -0.060 0.000 1.150 50 P CA 1.440 64.473 63.100 -0.112 0.000 0.832 50 P CB -0.037 31.672 31.700 0.014 0.000 0.787 51 W N -1.614 119.711 121.300 0.040 0.000 3.180 51 W HA 0.274 5.001 4.660 0.112 0.000 0.254 51 W C 0.801 177.346 176.519 0.045 0.000 1.318 51 W CA -0.178 57.188 57.345 0.034 0.000 1.608 51 W CB -0.869 28.597 29.460 0.010 0.000 1.124 51 W HN -0.051 nan 8.180 nan 0.000 0.694 52 I N 0.734 121.207 120.570 -0.161 0.000 4.323 52 I HA 0.079 4.317 4.170 0.114 0.000 0.328 52 I C 2.113 178.336 176.117 0.176 0.000 1.310 52 I CA 0.541 61.806 61.300 -0.060 0.000 1.186 52 I CB 0.066 37.906 38.000 -0.266 0.000 1.130 52 I HN -0.226 nan 8.210 nan 0.000 0.411 53 E N 0.293 120.566 120.200 0.122 0.000 2.160 53 E HA -0.200 4.218 4.350 0.114 0.000 0.195 53 E C 0.913 177.649 176.600 0.227 0.000 0.991 53 E CA 0.855 57.351 56.400 0.159 0.000 0.810 53 E CB 0.069 29.782 29.700 0.022 0.000 0.742 53 E HN 0.433 nan 8.360 nan 0.000 0.466 54 Q N 0.110 120.021 119.800 0.184 0.000 2.222 54 Q HA 0.005 4.413 4.340 0.114 0.000 0.206 54 Q C 0.957 177.066 176.000 0.180 0.000 0.877 54 Q CA 0.228 56.132 55.803 0.169 0.000 0.958 54 Q CB 0.904 29.714 28.738 0.120 0.000 1.075 54 Q HN 0.161 nan 8.270 nan 0.000 0.483 55 E N 1.100 121.418 120.200 0.197 0.000 2.110 55 E HA -0.010 4.408 4.350 0.114 0.000 0.193 55 E C 0.380 177.055 176.600 0.125 0.000 0.988 55 E CA 1.121 57.531 56.400 0.018 0.000 0.804 55 E CB 0.090 29.480 29.700 -0.517 0.000 0.745 55 E HN 0.433 nan 8.360 nan 0.000 0.458 56 G N -1.317 107.661 108.800 0.296 0.000 2.576 56 G HA2 -0.115 3.913 3.960 0.114 0.000 0.686 56 G HA3 -0.115 3.913 3.960 0.114 0.000 0.686 56 G C -2.184 172.948 174.900 0.386 0.000 1.242 56 G CA -0.448 44.829 45.100 0.295 0.000 0.819 56 G HN -0.026 nan 8.290 nan 0.000 0.655 57 P HA -0.058 nan 4.420 nan 0.000 0.217 57 P C 1.563 179.003 177.300 0.234 0.000 1.150 57 P CA 1.377 64.658 63.100 0.300 0.000 0.832 57 P CB 0.245 32.057 31.700 0.187 0.000 0.787 58 E N -0.744 119.561 120.200 0.176 0.000 2.058 58 E HA -0.233 4.185 4.350 0.114 0.000 0.194 58 E C 1.974 178.624 176.600 0.083 0.000 0.997 58 E CA 1.405 57.877 56.400 0.119 0.000 0.801 58 E CB -0.790 28.979 29.700 0.115 0.000 0.746 58 E HN 0.252 nan 8.360 nan 0.000 0.450 59 Y N -0.541 119.736 120.300 -0.039 0.000 2.114 59 Y HA -0.241 4.378 4.550 0.113 0.000 0.284 59 Y C 2.142 177.886 175.900 -0.259 0.000 1.143 59 Y CA 2.385 60.350 58.100 -0.224 0.000 1.135 59 Y CB -0.738 37.497 38.460 -0.375 0.000 0.980 59 Y HN 0.055 nan 8.280 nan 0.000 0.499 60 W N 0.724 122.144 121.300 0.199 0.000 2.381 60 W HA -0.136 4.592 4.660 0.113 0.000 0.301 60 W C 2.098 178.608 176.519 -0.016 0.000 1.205 60 W CA 1.022 58.426 57.345 0.098 0.000 1.285 60 W CB -0.403 29.149 29.460 0.153 0.000 1.133 60 W HN 0.064 nan 8.180 nan 0.000 0.521 61 D N -0.433 120.083 120.400 0.194 0.000 2.144 61 D HA -0.133 4.575 4.640 0.114 0.000 0.199 61 D C 2.369 178.665 176.300 -0.007 0.000 0.984 61 D CA 1.807 55.862 54.000 0.092 0.000 0.834 61 D CB -1.085 39.762 40.800 0.078 0.000 0.955 61 D HN 0.195 nan 8.370 nan 0.000 0.465 62 G N 0.946 109.693 108.800 -0.089 0.000 2.433 62 G HA2 -0.236 3.792 3.960 0.114 0.000 0.216 62 G HA3 -0.236 3.792 3.960 0.114 0.000 0.216 62 G C 1.503 176.270 174.900 -0.221 0.000 1.186 62 G CA 0.497 45.495 45.100 -0.170 0.000 0.779 62 G HN 0.136 nan 8.290 nan 0.000 0.543 63 E N 0.518 120.523 120.200 -0.327 0.000 2.110 63 E HA -0.085 4.333 4.350 0.114 0.000 0.193 63 E C 2.750 179.266 176.600 -0.140 0.000 0.988 63 E CA 1.302 57.526 56.400 -0.292 0.000 0.804 63 E CB -0.888 28.591 29.700 -0.368 0.000 0.745 63 E HN 0.333 nan 8.360 nan 0.000 0.458 64 T N 1.311 115.847 114.554 -0.030 0.000 2.674 64 T HA -0.181 4.237 4.350 0.114 0.000 0.265 64 T C 1.955 176.606 174.700 -0.081 0.000 1.039 64 T CA 1.572 63.674 62.100 0.004 0.000 1.150 64 T CB -0.164 68.762 68.868 0.098 0.000 0.864 64 T HN 0.170 nan 8.240 nan 0.000 0.427 65 R N 1.085 121.546 120.500 -0.065 0.000 2.094 65 R HA -0.149 4.259 4.340 0.114 0.000 0.239 65 R C 2.372 178.607 176.300 -0.108 0.000 1.137 65 R CA 1.730 57.785 56.100 -0.074 0.000 0.943 65 R CB -0.106 30.159 30.300 -0.058 0.000 0.850 65 R HN 0.329 nan 8.270 nan 0.000 0.433 66 K N -0.313 120.008 120.400 -0.133 0.000 2.026 66 K HA -0.104 4.284 4.320 0.114 0.000 0.208 66 K C 2.007 178.506 176.600 -0.168 0.000 1.048 66 K CA 1.409 57.619 56.287 -0.128 0.000 0.929 66 K CB -0.324 32.073 32.500 -0.172 0.000 0.713 66 K HN 0.093 nan 8.250 nan 0.000 0.439 67 V N 1.972 121.712 119.914 -0.291 0.000 2.594 67 V HA -0.227 3.961 4.120 0.114 0.000 0.253 67 V C 1.799 177.660 176.094 -0.390 0.000 1.069 67 V CA 1.697 63.786 62.300 -0.353 0.000 1.082 67 V CB -0.253 31.354 31.823 -0.359 0.000 0.680 67 V HN 0.269 nan 8.190 nan 0.000 0.469 68 K N -0.229 119.951 120.400 -0.366 0.000 2.103 68 K HA -0.019 4.369 4.320 0.114 0.000 0.204 68 K C 2.261 178.728 176.600 -0.223 0.000 1.052 68 K CA 1.223 57.316 56.287 -0.322 0.000 0.945 68 K CB -0.325 32.062 32.500 -0.188 0.000 0.722 68 K HN 0.544 nan 8.250 nan 0.000 0.443 69 A N 1.252 123.996 122.820 -0.125 0.000 1.877 69 A HA -0.209 4.180 4.320 0.114 0.000 0.216 69 A C 1.738 179.272 177.584 -0.083 0.000 1.186 69 A CA 1.629 53.619 52.037 -0.078 0.000 0.620 69 A CB -0.823 18.158 19.000 -0.031 0.000 0.822 69 A HN 0.261 nan 8.150 nan 0.000 0.443 70 H N -0.385 118.541 119.070 -0.240 0.000 2.319 70 H HA -0.125 4.499 4.556 0.113 0.000 0.297 70 H C 2.656 177.705 175.328 -0.466 0.000 1.097 70 H CA 1.800 57.694 56.048 -0.257 0.000 1.285 70 H CB -0.443 29.168 29.762 -0.251 0.000 1.368 70 H HN 0.519 nan 8.280 nan 0.000 0.495 71 S N -0.513 114.728 115.700 -0.765 0.000 2.368 71 S HA -0.210 4.329 4.470 0.114 0.000 0.225 71 S C 2.173 176.478 174.600 -0.492 0.000 1.030 71 S CA 1.416 58.824 58.200 -1.321 0.000 0.999 71 S CB -0.118 62.356 63.200 -1.211 0.000 0.844 71 S HN 0.437 nan 8.310 nan 0.000 0.459 72 Q N 0.197 119.829 119.800 -0.280 0.000 2.167 72 Q HA -0.078 4.330 4.340 0.114 0.000 0.202 72 Q C 2.031 177.983 176.000 -0.081 0.000 0.970 72 Q CA 1.706 57.427 55.803 -0.136 0.000 0.855 72 Q CB -0.813 27.863 28.738 -0.103 0.000 0.911 72 Q HN 0.573 nan 8.270 nan 0.000 0.438 73 T N 0.260 114.771 114.554 -0.072 0.000 2.746 73 T HA -0.135 4.283 4.350 0.114 0.000 0.267 73 T C 1.526 176.235 174.700 0.015 0.000 1.039 73 T CA 1.159 63.241 62.100 -0.031 0.000 1.142 73 T CB -0.277 68.568 68.868 -0.038 0.000 0.866 73 T HN 0.474 nan 8.240 nan 0.000 0.444 74 H N 0.141 119.165 119.070 -0.077 0.000 2.423 74 H HA 0.067 4.692 4.556 0.115 0.000 0.297 74 H C 2.681 178.018 175.328 0.015 0.000 1.075 74 H CA 1.001 57.064 56.048 0.026 0.000 1.342 74 H CB 0.129 29.962 29.762 0.119 0.000 1.395 74 H HN 0.181 nan 8.280 nan 0.000 0.530 75 R N 0.655 121.203 120.500 0.080 0.000 2.096 75 R HA -0.101 4.307 4.340 0.114 0.000 0.235 75 R C 2.286 178.587 176.300 0.003 0.000 1.127 75 R CA 0.965 57.092 56.100 0.044 0.000 0.968 75 R CB -0.014 30.291 30.300 0.008 0.000 0.861 75 R HN 0.036 nan 8.270 nan 0.000 0.440 76 V N 0.958 120.855 119.914 -0.028 0.000 2.323 76 V HA -0.215 3.973 4.120 0.114 0.000 0.244 76 V C 1.608 177.635 176.094 -0.110 0.000 1.041 76 V CA 1.892 64.152 62.300 -0.067 0.000 1.025 76 V CB -0.508 31.272 31.823 -0.071 0.000 0.656 76 V HN 0.317 nan 8.190 nan 0.000 0.451 77 D N 0.456 120.786 120.400 -0.116 0.000 2.149 77 D HA -0.199 4.509 4.640 0.114 0.000 0.194 77 D C 2.128 178.305 176.300 -0.205 0.000 1.001 77 D CA 1.445 55.330 54.000 -0.192 0.000 0.849 77 D CB -0.341 40.342 40.800 -0.195 0.000 0.939 77 D HN 0.340 nan 8.370 nan 0.000 0.449 78 L N 0.364 121.535 121.223 -0.086 0.000 2.042 78 L HA -0.117 4.291 4.340 0.114 0.000 0.210 78 L C 2.577 179.389 176.870 -0.097 0.000 1.076 78 L CA 1.461 56.278 54.840 -0.037 0.000 0.749 78 L CB -0.670 41.433 42.059 0.074 0.000 0.893 78 L HN 0.104 nan 8.230 nan 0.000 0.432 79 G N -0.837 107.899 108.800 -0.106 0.000 2.433 79 G HA2 -0.241 3.787 3.960 0.114 0.000 0.216 79 G HA3 -0.241 3.787 3.960 0.114 0.000 0.216 79 G C 1.534 176.293 174.900 -0.236 0.000 1.186 79 G CA 1.232 46.256 45.100 -0.128 0.000 0.779 79 G HN 0.293 nan 8.290 nan 0.000 0.543 80 T N 1.594 115.950 114.554 -0.331 0.000 2.635 80 T HA -0.123 4.296 4.350 0.114 0.000 0.267 80 T C 2.423 176.644 174.700 -0.798 0.000 1.040 80 T CA 1.285 63.036 62.100 -0.582 0.000 1.156 80 T CB -0.315 68.178 68.868 -0.626 0.000 0.863 80 T HN 0.138 nan 8.240 nan 0.000 0.430 81 L N 0.255 121.094 121.223 -0.639 0.000 2.093 81 L HA -0.015 4.393 4.340 0.114 0.000 0.208 81 L C 2.877 179.590 176.870 -0.262 0.000 1.085 81 L CA 1.105 55.599 54.840 -0.576 0.000 0.755 81 L CB -0.468 41.018 42.059 -0.955 0.000 0.904 81 L HN 0.159 nan 8.230 nan 0.000 0.435 82 R N 0.279 120.645 120.500 -0.223 0.000 2.091 82 R HA -0.158 4.250 4.340 0.114 0.000 0.238 82 R C 2.234 178.499 176.300 -0.057 0.000 1.136 82 R CA 1.562 57.607 56.100 -0.092 0.000 0.959 82 R CB -0.463 29.792 30.300 -0.074 0.000 0.856 82 R HN 0.390 nan 8.270 nan 0.000 0.437 83 G N -0.238 108.468 108.800 -0.156 0.000 2.433 83 G HA2 -0.269 3.759 3.960 0.114 0.000 0.216 83 G HA3 -0.269 3.759 3.960 0.114 0.000 0.216 83 G C 0.932 175.804 174.900 -0.048 0.000 1.186 83 G CA 0.679 45.704 45.100 -0.125 0.000 0.779 83 G HN 0.306 nan 8.290 nan 0.000 0.543 84 Y N -0.105 120.075 120.300 -0.199 0.000 2.241 84 Y HA -0.081 4.533 4.550 0.107 0.000 0.286 84 Y C 2.069 177.711 175.900 -0.430 0.000 1.166 84 Y CA 0.292 58.179 58.100 -0.355 0.000 1.203 84 Y CB -0.709 37.434 38.460 -0.527 0.000 0.977 84 Y HN 0.376 nan 8.280 nan 0.000 0.529 85 Y N -0.922 119.436 120.300 0.096 0.000 2.458 85 Y HA 0.164 4.775 4.550 0.103 0.000 0.256 85 Y C 0.894 176.825 175.900 0.051 0.000 1.159 85 Y CA -0.349 57.801 58.100 0.083 0.000 1.261 85 Y CB -0.009 38.523 38.460 0.120 0.000 1.119 85 Y HN -0.008 nan 8.280 nan 0.000 0.524 86 N N 2.170 120.941 118.700 0.118 0.000 2.725 86 N HA -0.224 4.584 4.740 0.114 0.000 0.251 86 N C -0.838 174.726 175.510 0.090 0.000 1.031 86 N CA 0.723 53.820 53.050 0.078 0.000 0.720 86 N CB -0.804 37.722 38.487 0.065 0.000 0.930 86 N HN 0.548 nan 8.380 nan 0.000 0.543 87 Q N -0.303 119.550 119.800 0.088 0.000 2.215 87 Q HA 0.457 4.865 4.340 0.114 0.000 0.256 87 Q C 0.477 176.527 176.000 0.082 0.000 0.972 87 Q CA -0.674 55.184 55.803 0.092 0.000 0.889 87 Q CB 1.121 29.895 28.738 0.061 0.000 1.281 87 Q HN 0.442 nan 8.270 nan 0.000 0.456 88 S N -0.307 115.456 115.700 0.105 0.000 2.585 88 S HA 0.018 4.556 4.470 0.114 0.000 0.273 88 S C 0.588 175.254 174.600 0.110 0.000 1.339 88 S CA -0.474 57.779 58.200 0.089 0.000 1.028 88 S CB 0.630 63.877 63.200 0.077 0.000 0.906 88 S HN 0.756 nan 8.310 nan 0.000 0.528 89 E N 0.636 120.883 120.200 0.078 0.000 2.494 89 E HA 0.172 4.590 4.350 0.114 0.000 0.193 89 E C 1.200 177.848 176.600 0.080 0.000 1.074 89 E CA 0.438 56.885 56.400 0.079 0.000 0.867 89 E CB -0.240 29.489 29.700 0.048 0.000 0.924 89 E HN 0.735 nan 8.360 nan 0.000 0.502 90 A N 1.374 124.241 122.820 0.078 0.000 2.169 90 A HA 0.298 4.686 4.320 0.114 0.000 0.210 90 A C 1.313 178.921 177.584 0.040 0.000 1.168 90 A CA 0.374 52.442 52.037 0.052 0.000 0.813 90 A CB 0.194 19.217 19.000 0.038 0.000 0.861 90 A HN 0.271 nan 8.150 nan 0.000 0.481 91 G N -0.381 108.456 108.800 0.062 0.000 2.425 91 G HA2 0.425 4.453 3.960 0.114 0.000 0.302 91 G HA3 0.425 4.453 3.960 0.114 0.000 0.302 91 G C -0.168 174.652 174.900 -0.133 0.000 1.159 91 G CA 0.151 45.221 45.100 -0.049 0.000 0.865 91 G HN 0.200 nan 8.290 nan 0.000 0.515 92 S N 0.250 115.799 115.700 -0.253 0.000 2.513 92 S HA 0.514 5.052 4.470 0.114 0.000 0.276 92 S C -0.380 173.945 174.600 -0.458 0.000 1.254 92 S CA -0.544 57.536 58.200 -0.199 0.000 1.053 92 S CB 0.150 63.285 63.200 -0.108 0.000 0.958 92 S HN 0.616 nan 8.310 nan 0.000 0.491 93 H N 1.114 120.203 119.070 0.032 0.000 2.855 93 H HA 0.590 5.211 4.556 0.109 0.000 0.363 93 H C -0.556 174.804 175.328 0.053 0.000 1.185 93 H CA -0.671 55.375 56.048 -0.003 0.000 1.174 93 H CB 1.942 31.733 29.762 0.049 0.000 1.857 93 H HN 0.509 nan 8.280 nan 0.000 0.565 94 T N 1.430 116.068 114.554 0.141 0.000 2.848 94 T HA 0.458 4.876 4.350 0.114 0.000 0.285 94 T C -0.865 173.996 174.700 0.267 0.000 0.995 94 T CA -0.728 61.470 62.100 0.164 0.000 0.970 94 T CB 1.191 70.106 68.868 0.079 0.000 0.976 94 T HN 0.220 nan 8.240 nan 0.000 0.441 95 V N 3.848 123.961 119.914 0.332 0.000 2.417 95 V HA 0.470 4.658 4.120 0.114 0.000 0.291 95 V C -0.340 175.977 176.094 0.371 0.000 1.024 95 V CA -0.790 61.736 62.300 0.376 0.000 0.861 95 V CB 1.640 33.672 31.823 0.347 0.000 0.985 95 V HN 0.834 nan 8.190 nan 0.000 0.436 96 Q N 3.725 123.724 119.800 0.332 0.000 2.377 96 Q HA 0.717 5.125 4.340 0.114 0.000 0.271 96 Q C -0.679 175.459 176.000 0.230 0.000 1.077 96 Q CA -0.777 55.205 55.803 0.298 0.000 0.820 96 Q CB 3.114 31.988 28.738 0.227 0.000 1.347 96 Q HN 0.654 nan 8.270 nan 0.000 0.444 97 R N 2.349 122.981 120.500 0.220 0.000 2.574 97 R HA 0.562 4.970 4.340 0.114 0.000 0.288 97 R C -1.707 174.672 176.300 0.131 0.000 1.004 97 R CA -0.550 55.523 56.100 -0.044 0.000 0.895 97 R CB 1.625 31.824 30.300 -0.168 0.000 1.191 97 R HN 0.615 nan 8.270 nan 0.000 0.444 98 M N 5.373 124.958 119.600 -0.025 0.000 2.393 98 M HA 0.368 4.916 4.480 0.114 0.000 0.299 98 M C -2.049 174.273 176.300 0.037 0.000 1.103 98 M CA -0.671 54.550 55.300 -0.132 0.000 0.910 98 M CB 1.821 34.253 32.600 -0.279 0.000 1.659 98 M HN 0.733 nan 8.290 nan 0.000 0.445 99 Y N 1.512 121.886 120.300 0.122 0.000 2.615 99 Y HA 0.953 5.569 4.550 0.110 0.000 0.341 99 Y C -0.536 175.566 175.900 0.336 0.000 1.089 99 Y CA -0.653 57.625 58.100 0.297 0.000 1.049 99 Y CB 1.256 40.009 38.460 0.489 0.000 1.296 99 Y HN 0.914 nan 8.280 nan 0.000 0.470 100 G N -0.649 108.557 108.800 0.676 0.000 2.320 100 G HA2 0.482 4.510 3.960 0.114 0.000 0.296 100 G HA3 0.482 4.510 3.960 0.114 0.000 0.296 100 G C -1.763 173.440 174.900 0.505 0.000 1.306 100 G CA -0.466 44.961 45.100 0.545 0.000 0.836 100 G HN 1.559 nan 8.290 nan 0.000 0.517 101 c N -0.616 118.207 118.600 0.371 0.000 2.712 101 c HA 0.892 5.530 4.570 0.114 0.000 0.308 101 c C -1.218 172.970 174.090 0.163 0.000 1.201 101 c CA -1.272 55.217 56.329 0.268 0.000 1.554 101 c CB 1.620 44.305 42.510 0.292 0.000 2.117 101 c HN 0.683 nan 8.230 nan 0.000 0.480 102 D N 1.220 121.627 120.400 0.012 0.000 2.248 102 D HA 0.668 5.376 4.640 0.114 0.000 0.246 102 D C -0.012 176.210 176.300 -0.131 0.000 1.027 102 D CA -0.102 53.886 54.000 -0.021 0.000 0.853 102 D CB 2.094 42.892 40.800 -0.003 0.000 1.243 102 D HN 0.890 nan 8.370 nan 0.000 0.462 103 V N -1.427 118.466 119.914 -0.035 0.000 3.046 103 V HA 0.984 5.172 4.120 0.114 0.000 0.316 103 V C 0.474 176.594 176.094 0.043 0.000 1.104 103 V CA -0.754 61.544 62.300 -0.003 0.000 1.006 103 V CB 1.593 33.451 31.823 0.058 0.000 1.058 103 V HN 0.496 nan 8.190 nan 0.000 0.440 104 G N 0.474 109.321 108.800 0.079 0.000 2.532 104 G HA2 0.419 4.447 3.960 0.114 0.000 0.291 104 G HA3 0.419 4.447 3.960 0.114 0.000 0.291 104 G C 0.728 175.751 174.900 0.205 0.000 1.349 104 G CA 0.115 45.269 45.100 0.089 0.000 1.038 104 G HN 0.953 nan 8.290 nan 0.000 0.518 105 S N 0.228 116.014 115.700 0.144 0.000 2.440 105 S HA -0.133 4.405 4.470 0.114 0.000 0.238 105 S C 1.714 176.417 174.600 0.173 0.000 1.010 105 S CA 1.698 60.003 58.200 0.174 0.000 0.972 105 S CB -0.177 63.065 63.200 0.069 0.000 0.774 105 S HN 0.744 nan 8.310 nan 0.000 0.501 106 D N -1.585 118.902 120.400 0.145 0.000 2.328 106 D HA -0.049 4.659 4.640 0.114 0.000 0.221 106 D C -0.133 176.294 176.300 0.213 0.000 1.072 106 D CA -0.142 53.898 54.000 0.067 0.000 0.850 106 D CB -0.450 40.374 40.800 0.040 0.000 0.922 106 D HN 0.353 nan 8.370 nan 0.000 0.516 107 W N 0.777 122.104 121.300 0.044 0.000 3.207 107 W HA -0.235 4.494 4.660 0.115 0.000 0.291 107 W C 0.017 176.559 176.519 0.039 0.000 1.105 107 W CA -0.592 56.779 57.345 0.042 0.000 0.612 107 W CB -2.349 27.115 29.460 0.006 0.000 2.140 107 W HN 0.073 nan 8.180 nan 0.000 1.420 108 R N 0.292 120.933 120.500 0.236 0.000 2.459 108 R HA 0.317 4.726 4.340 0.114 0.000 0.281 108 R C 0.391 176.789 176.300 0.163 0.000 1.050 108 R CA -1.055 55.150 56.100 0.175 0.000 1.055 108 R CB 0.318 30.695 30.300 0.128 0.000 1.045 108 R HN -0.149 nan 8.270 nan 0.000 0.495 109 F N 2.399 122.374 119.950 0.041 0.000 2.635 109 F HA -0.182 4.412 4.527 0.112 0.000 0.379 109 F C 0.707 176.516 175.800 0.017 0.000 1.094 109 F CA 0.622 58.633 58.000 0.020 0.000 1.300 109 F CB 0.475 39.475 39.000 -0.000 0.000 1.035 109 F HN 0.415 nan 8.300 nan 0.000 0.581 110 L N 5.018 125.760 121.223 -0.801 0.000 2.638 110 L HA 0.390 4.798 4.340 0.114 0.000 0.195 110 L C -0.127 176.275 176.870 -0.780 0.000 1.065 110 L CA 0.717 55.237 54.840 -0.532 0.000 0.859 110 L CB -0.091 41.798 42.059 -0.284 0.000 1.269 110 L HN 0.771 nan 8.230 nan 0.000 0.484 111 R N -1.677 118.134 120.500 -1.149 0.000 2.709 111 R HA 0.618 5.026 4.340 0.114 0.000 0.270 111 R C -1.121 174.786 176.300 -0.654 0.000 1.038 111 R CA -0.457 55.157 56.100 -0.810 0.000 0.872 111 R CB 0.531 30.551 30.300 -0.467 0.000 1.259 111 R HN 0.017 nan 8.270 nan 0.000 0.473 112 G N 0.535 109.138 108.800 -0.328 0.000 2.605 112 G HA2 0.738 4.767 3.960 0.114 0.000 0.296 112 G HA3 0.738 4.767 3.960 0.114 0.000 0.296 112 G C -1.853 172.802 174.900 -0.409 0.000 1.304 112 G CA -0.786 44.248 45.100 -0.111 0.000 0.941 112 G HN 0.405 nan 8.290 nan 0.000 0.475 113 Y N -1.008 119.434 120.300 0.237 0.000 2.615 113 Y HA 0.697 5.313 4.550 0.111 0.000 0.341 113 Y C -0.278 175.851 175.900 0.382 0.000 1.089 113 Y CA -1.000 57.243 58.100 0.238 0.000 1.049 113 Y CB 2.777 41.346 38.460 0.181 0.000 1.296 113 Y HN 0.667 nan 8.280 nan 0.000 0.470 114 H N 1.803 121.133 119.070 0.433 0.000 3.343 114 H HA 0.189 4.815 4.556 0.116 0.000 0.330 114 H C -2.052 173.584 175.328 0.515 0.000 1.405 114 H CA -0.469 55.852 56.048 0.454 0.000 1.622 114 H CB 1.014 31.005 29.762 0.381 0.000 2.184 114 H HN 0.933 nan 8.280 nan 0.000 0.433 115 Q N 3.810 123.721 119.800 0.186 0.000 2.456 115 Q HA 0.465 4.873 4.340 0.114 0.000 0.283 115 Q C -1.629 174.475 176.000 0.172 0.000 1.084 115 Q CA -1.155 54.843 55.803 0.325 0.000 0.801 115 Q CB 2.831 31.754 28.738 0.308 0.000 1.434 115 Q HN 0.356 nan 8.270 nan 0.000 0.419 116 Y N -0.462 120.015 120.300 0.296 0.000 2.536 116 Y HA 0.773 5.384 4.550 0.101 0.000 0.347 116 Y C -0.556 175.531 175.900 0.312 0.000 1.000 116 Y CA -0.865 57.413 58.100 0.295 0.000 1.051 116 Y CB 2.803 41.468 38.460 0.343 0.000 1.259 116 Y HN 0.878 nan 8.280 nan 0.000 0.468 117 A N 1.791 124.868 122.820 0.427 0.000 2.401 117 A HA 0.691 5.079 4.320 0.114 0.000 0.310 117 A C -2.444 175.369 177.584 0.382 0.000 1.075 117 A CA -0.635 51.622 52.037 0.366 0.000 0.746 117 A CB 1.149 20.298 19.000 0.248 0.000 1.277 117 A HN 0.625 nan 8.150 nan 0.000 0.425 118 Y N 1.275 121.679 120.300 0.174 0.000 2.331 118 Y HA 0.426 5.027 4.550 0.084 0.000 0.334 118 Y C -0.278 175.651 175.900 0.048 0.000 0.960 118 Y CA -1.070 57.069 58.100 0.064 0.000 1.130 118 Y CB 1.124 39.556 38.460 -0.048 0.000 1.164 118 Y HN 0.887 nan 8.280 nan 0.000 0.458 119 D N 4.600 124.798 120.400 -0.337 0.000 2.701 119 D HA -0.185 4.523 4.640 0.114 0.000 0.235 119 D C 1.180 177.416 176.300 -0.107 0.000 1.155 119 D CA 1.973 55.794 54.000 -0.299 0.000 0.649 119 D CB -1.115 39.389 40.800 -0.495 0.000 1.050 119 D HN 1.257 nan 8.370 nan 0.000 0.425 120 G N -0.813 107.983 108.800 -0.007 0.000 2.179 120 G HA2 -0.356 3.672 3.960 0.114 0.000 0.260 120 G HA3 -0.356 3.672 3.960 0.114 0.000 0.260 120 G C 0.287 175.220 174.900 0.054 0.000 0.977 120 G CA 0.746 45.863 45.100 0.029 0.000 0.641 120 G HN 0.494 nan 8.290 nan 0.000 0.533 121 K N 0.640 121.087 120.400 0.077 0.000 2.259 121 K HA 0.405 4.793 4.320 0.114 0.000 0.252 121 K C -0.814 175.899 176.600 0.188 0.000 0.936 121 K CA -1.097 55.256 56.287 0.110 0.000 0.810 121 K CB 1.211 33.767 32.500 0.093 0.000 1.143 121 K HN 0.034 nan 8.250 nan 0.000 0.427 122 D N 1.833 122.339 120.400 0.176 0.000 2.586 122 D HA -0.128 4.580 4.640 0.114 0.000 0.234 122 D C 0.148 176.617 176.300 0.281 0.000 1.132 122 D CA 0.788 54.918 54.000 0.217 0.000 0.860 122 D CB 0.330 41.227 40.800 0.162 0.000 1.159 122 D HN 0.483 nan 8.370 nan 0.000 0.490 123 Y N 3.234 123.662 120.300 0.214 0.000 2.331 123 Y HA 0.355 4.954 4.550 0.081 0.000 0.282 123 Y C 0.430 176.418 175.900 0.146 0.000 1.140 123 Y CA 0.258 58.474 58.100 0.194 0.000 1.198 123 Y CB 0.511 39.106 38.460 0.224 0.000 1.159 123 Y HN 0.430 nan 8.280 nan 0.000 0.512 124 I N 0.397 121.108 120.570 0.235 0.000 2.994 124 I HA 0.672 4.910 4.170 0.114 0.000 0.306 124 I C -1.811 174.594 176.117 0.479 0.000 1.195 124 I CA -1.139 60.270 61.300 0.182 0.000 1.001 124 I CB 2.196 40.176 38.000 -0.034 0.000 1.244 124 I HN 0.172 nan 8.210 nan 0.000 0.437 125 A N 5.760 128.907 122.820 0.545 0.000 2.488 125 A HA 0.553 4.941 4.320 0.114 0.000 0.295 125 A C -1.641 176.271 177.584 0.547 0.000 1.045 125 A CA -0.490 51.889 52.037 0.571 0.000 0.703 125 A CB 1.421 20.634 19.000 0.356 0.000 1.271 125 A HN 0.643 nan 8.150 nan 0.000 0.400 126 L N 2.317 123.778 121.223 0.396 0.000 2.455 126 L HA 0.254 4.662 4.340 0.114 0.000 0.272 126 L C 0.506 177.337 176.870 -0.066 0.000 1.174 126 L CA 0.732 55.425 54.840 -0.244 0.000 0.869 126 L CB 0.140 42.016 42.059 -0.306 0.000 1.130 126 L HN 0.684 nan 8.230 nan 0.000 0.474 127 K N 3.881 124.189 120.400 -0.153 0.000 2.102 127 K HA 0.124 4.513 4.320 0.114 0.000 0.244 127 K C 0.928 177.487 176.600 -0.069 0.000 1.021 127 K CA -0.503 55.754 56.287 -0.051 0.000 0.913 127 K CB 0.592 33.069 32.500 -0.040 0.000 1.062 127 K HN 0.621 nan 8.250 nan 0.000 0.485 128 E N 1.216 121.394 120.200 -0.037 0.000 2.130 128 E HA -0.253 4.165 4.350 0.114 0.000 0.196 128 E C 1.168 177.737 176.600 -0.051 0.000 0.998 128 E CA 1.861 58.226 56.400 -0.058 0.000 0.806 128 E CB -0.083 29.596 29.700 -0.034 0.000 0.738 128 E HN 0.586 nan 8.360 nan 0.000 0.459 129 D N 0.494 120.865 120.400 -0.048 0.000 2.350 129 D HA -0.160 4.549 4.640 0.114 0.000 0.216 129 D C 0.900 177.165 176.300 -0.059 0.000 0.968 129 D CA 0.386 54.363 54.000 -0.039 0.000 0.894 129 D CB -0.286 40.493 40.800 -0.035 0.000 0.909 129 D HN 0.217 nan 8.370 nan 0.000 0.520 130 L N -1.412 119.750 121.223 -0.101 0.000 4.040 130 L HA -0.290 4.118 4.340 0.114 0.000 0.410 130 L C 0.998 177.767 176.870 -0.170 0.000 1.187 130 L CA 0.557 55.315 54.840 -0.135 0.000 0.956 130 L CB -1.270 40.754 42.059 -0.060 0.000 2.022 130 L HN 0.279 nan 8.230 nan 0.000 0.897 131 R N -1.939 118.450 120.500 -0.185 0.000 2.568 131 R HA 0.257 4.665 4.340 0.114 0.000 0.254 131 R C 0.469 176.647 176.300 -0.204 0.000 0.925 131 R CA 0.221 56.233 56.100 -0.146 0.000 1.025 131 R CB 1.049 31.320 30.300 -0.049 0.000 1.428 131 R HN 0.176 nan 8.270 nan 0.000 0.573 132 S N 0.157 115.702 115.700 -0.259 0.000 2.578 132 S HA 0.474 5.013 4.470 0.114 0.000 0.301 132 S C -1.143 173.256 174.600 -0.334 0.000 1.091 132 S CA -0.627 57.466 58.200 -0.179 0.000 1.032 132 S CB 1.435 64.610 63.200 -0.042 0.000 1.064 132 S HN 0.105 nan 8.310 nan 0.000 0.508 133 W N 0.542 121.901 121.300 0.098 0.000 2.627 133 W HA 0.497 5.218 4.660 0.103 0.000 0.339 133 W C -0.145 176.410 176.519 0.060 0.000 1.058 133 W CA -0.573 56.840 57.345 0.114 0.000 1.223 133 W CB 1.385 30.919 29.460 0.124 0.000 1.389 133 W HN 0.334 nan 8.180 nan 0.000 0.541 134 T N 2.624 117.375 114.554 0.328 0.000 2.772 134 T HA 0.587 5.005 4.350 0.114 0.000 0.288 134 T C -0.318 174.446 174.700 0.108 0.000 0.994 134 T CA -0.423 61.782 62.100 0.175 0.000 0.951 134 T CB 0.566 69.521 68.868 0.145 0.000 0.933 134 T HN 0.463 nan 8.240 nan 0.000 0.447 135 A N 2.336 125.155 122.820 -0.002 0.000 2.274 135 A HA 0.732 5.120 4.320 0.114 0.000 0.309 135 A C 1.315 178.832 177.584 -0.112 0.000 1.226 135 A CA -0.582 51.366 52.037 -0.148 0.000 0.853 135 A CB 0.512 19.367 19.000 -0.242 0.000 1.146 135 A HN 0.941 nan 8.150 nan 0.000 0.518 136 A N 2.263 125.002 122.820 -0.136 0.000 2.016 136 A HA 0.325 4.713 4.320 0.114 0.000 0.217 136 A C 0.691 178.252 177.584 -0.037 0.000 1.162 136 A CA 1.724 53.736 52.037 -0.043 0.000 0.662 136 A CB -0.323 18.687 19.000 0.016 0.000 0.812 136 A HN 0.966 nan 8.150 nan 0.000 0.450 137 D N -5.089 115.252 120.400 -0.098 0.000 2.851 137 D HA 0.217 4.926 4.640 0.114 0.000 0.339 137 D C 0.332 176.548 176.300 -0.139 0.000 1.347 137 D CA -0.521 53.445 54.000 -0.057 0.000 0.888 137 D CB -0.299 40.532 40.800 0.051 0.000 1.431 137 D HN -0.180 nan 8.370 nan 0.000 0.509 138 M N 0.559 120.092 119.600 -0.112 0.000 2.086 138 M HA 0.130 4.679 4.480 0.114 0.000 0.261 138 M C 1.929 178.050 176.300 -0.299 0.000 1.067 138 M CA 2.604 57.800 55.300 -0.173 0.000 1.116 138 M CB -1.082 31.442 32.600 -0.125 0.000 1.348 138 M HN 0.625 nan 8.290 nan 0.000 0.407 139 A N -0.503 122.120 122.820 -0.328 0.000 1.865 139 A HA -0.079 4.309 4.320 0.114 0.000 0.217 139 A C 2.316 179.578 177.584 -0.536 0.000 1.191 139 A CA 2.378 54.103 52.037 -0.520 0.000 0.623 139 A CB -1.508 17.157 19.000 -0.559 0.000 0.826 139 A HN 0.592 nan 8.150 nan 0.000 0.444 140 A N -1.447 121.045 122.820 -0.546 0.000 2.070 140 A HA -0.138 4.250 4.320 0.114 0.000 0.220 140 A C 2.043 179.220 177.584 -0.679 0.000 1.159 140 A CA 1.433 52.904 52.037 -0.944 0.000 0.656 140 A CB -0.422 17.758 19.000 -1.367 0.000 0.800 140 A HN 0.570 nan 8.150 nan 0.000 0.453 141 Q N -0.420 119.053 119.800 -0.544 0.000 2.096 141 Q HA -0.145 4.263 4.340 0.114 0.000 0.204 141 Q C 2.136 177.667 176.000 -0.781 0.000 0.982 141 Q CA 2.088 57.538 55.803 -0.588 0.000 0.850 141 Q CB -0.789 27.703 28.738 -0.409 0.000 0.901 141 Q HN 0.697 nan 8.270 nan 0.000 0.422 142 T N 0.730 114.920 114.554 -0.606 0.000 2.708 142 T HA -0.112 4.306 4.350 0.114 0.000 0.266 142 T C 1.951 176.350 174.700 -0.501 0.000 1.037 142 T CA 1.826 63.630 62.100 -0.493 0.000 1.146 142 T CB -0.399 68.093 68.868 -0.628 0.000 0.865 142 T HN 0.333 nan 8.240 nan 0.000 0.435 143 T N 1.864 116.052 114.554 -0.609 0.000 2.708 143 T HA -0.109 4.309 4.350 0.114 0.000 0.266 143 T C 1.937 176.069 174.700 -0.946 0.000 1.037 143 T CA 1.353 62.980 62.100 -0.790 0.000 1.146 143 T CB -0.224 68.125 68.868 -0.864 0.000 0.865 143 T HN 0.428 nan 8.240 nan 0.000 0.435 144 K N 0.426 120.347 120.400 -0.797 0.000 2.020 144 K HA -0.236 4.152 4.320 0.114 0.000 0.212 144 K C 2.090 178.471 176.600 -0.366 0.000 1.050 144 K CA 1.907 57.827 56.287 -0.612 0.000 0.929 144 K CB -0.271 31.950 32.500 -0.465 0.000 0.714 144 K HN 0.592 nan 8.250 nan 0.000 0.443 145 H N -0.127 118.795 119.070 -0.247 0.000 2.353 145 H HA -0.051 4.577 4.556 0.122 0.000 0.300 145 H C 2.202 177.446 175.328 -0.141 0.000 1.090 145 H CA 1.451 57.407 56.048 -0.153 0.000 1.327 145 H CB 0.126 29.801 29.762 -0.145 0.000 1.383 145 H HN 0.190 nan 8.280 nan 0.000 0.508 146 K N 0.206 120.550 120.400 -0.093 0.000 2.001 146 K HA -0.212 4.176 4.320 0.114 0.000 0.214 146 K C 1.812 178.442 176.600 0.050 0.000 1.050 146 K CA 1.640 57.884 56.287 -0.072 0.000 0.934 146 K CB -0.145 32.249 32.500 -0.177 0.000 0.718 146 K HN 0.354 nan 8.250 nan 0.000 0.443 147 W N 1.507 122.666 121.300 -0.234 0.000 2.425 147 W HA -0.070 4.661 4.660 0.120 0.000 0.277 147 W C 1.709 178.162 176.519 -0.110 0.000 1.231 147 W CA 0.606 57.801 57.345 -0.249 0.000 1.248 147 W CB -0.615 28.505 29.460 -0.567 0.000 1.117 147 W HN 0.277 nan 8.180 nan 0.000 0.568 148 E N -0.184 120.094 120.200 0.131 0.000 2.152 148 E HA -0.087 4.332 4.350 0.114 0.000 0.192 148 E C 2.314 178.859 176.600 -0.090 0.000 0.983 148 E CA 1.211 57.675 56.400 0.107 0.000 0.818 148 E CB -0.258 29.524 29.700 0.136 0.000 0.758 148 E HN 0.109 nan 8.360 nan 0.000 0.467 149 A N 1.087 123.859 122.820 -0.081 0.000 1.968 149 A HA 0.068 4.456 4.320 0.114 0.000 0.217 149 A C 2.155 179.593 177.584 -0.243 0.000 1.169 149 A CA 1.272 53.212 52.037 -0.161 0.000 0.638 149 A CB -0.097 18.867 19.000 -0.060 0.000 0.812 149 A HN 0.232 nan 8.150 nan 0.000 0.446 150 A N -1.499 121.255 122.820 -0.110 0.000 2.345 150 A HA 0.287 4.676 4.320 0.114 0.000 0.225 150 A C 0.430 178.046 177.584 0.053 0.000 1.243 150 A CA 0.053 52.082 52.037 -0.013 0.000 0.875 150 A CB -0.609 18.414 19.000 0.038 0.000 0.929 150 A HN 0.568 nan 8.150 nan 0.000 0.502 151 H N -1.210 117.911 119.070 0.084 0.000 2.604 151 H HA -0.138 4.487 4.556 0.115 0.000 0.321 151 H C 1.102 176.465 175.328 0.058 0.000 1.132 151 H CA 0.631 56.728 56.048 0.081 0.000 1.129 151 H CB -1.930 27.858 29.762 0.044 0.000 1.526 151 H HN 0.302 nan 8.280 nan 0.000 0.415 152 V N -0.163 119.832 119.914 0.134 0.000 2.453 152 V HA -0.205 3.983 4.120 0.114 0.000 0.247 152 V C 2.604 178.753 176.094 0.091 0.000 1.048 152 V CA 1.846 64.150 62.300 0.006 0.000 1.049 152 V CB -0.467 31.207 31.823 -0.247 0.000 0.672 152 V HN 0.712 nan 8.190 nan 0.000 0.457 153 A N 0.125 123.111 122.820 0.277 0.000 1.902 153 A HA -0.243 4.145 4.320 0.114 0.000 0.217 153 A C 2.118 179.717 177.584 0.025 0.000 1.181 153 A CA 1.979 54.095 52.037 0.131 0.000 0.623 153 A CB -0.446 18.583 19.000 0.048 0.000 0.818 153 A HN 0.553 nan 8.150 nan 0.000 0.443 154 E N -0.073 120.167 120.200 0.066 0.000 2.077 154 E HA -0.200 4.218 4.350 0.114 0.000 0.193 154 E C 2.245 178.843 176.600 -0.004 0.000 0.989 154 E CA 1.649 58.066 56.400 0.028 0.000 0.800 154 E CB -0.224 29.507 29.700 0.052 0.000 0.746 154 E HN 0.770 nan 8.360 nan 0.000 0.452 155 Q N -0.164 119.632 119.800 -0.007 0.000 2.123 155 Q HA -0.042 4.366 4.340 0.114 0.000 0.199 155 Q C 2.208 178.185 176.000 -0.039 0.000 0.966 155 Q CA 0.842 56.625 55.803 -0.032 0.000 0.845 155 Q CB -0.018 28.685 28.738 -0.058 0.000 0.907 155 Q HN 0.288 nan 8.270 nan 0.000 0.439 156 L N 0.208 121.388 121.223 -0.072 0.000 2.093 156 L HA -0.138 4.270 4.340 0.114 0.000 0.208 156 L C 2.615 179.493 176.870 0.014 0.000 1.085 156 L CA 1.008 55.807 54.840 -0.069 0.000 0.755 156 L CB -0.332 41.616 42.059 -0.186 0.000 0.904 156 L HN 0.167 nan 8.230 nan 0.000 0.435 157 R N 0.668 121.148 120.500 -0.033 0.000 2.096 157 R HA -0.178 4.230 4.340 0.114 0.000 0.235 157 R C 2.287 178.531 176.300 -0.092 0.000 1.127 157 R CA 1.490 57.550 56.100 -0.067 0.000 0.968 157 R CB -0.239 30.011 30.300 -0.083 0.000 0.861 157 R HN 0.308 nan 8.270 nan 0.000 0.440 158 A N -0.017 122.774 122.820 -0.048 0.000 1.930 158 A HA -0.197 4.191 4.320 0.114 0.000 0.217 158 A C 2.012 179.595 177.584 -0.001 0.000 1.175 158 A CA 1.276 53.287 52.037 -0.043 0.000 0.627 158 A CB -0.830 18.160 19.000 -0.016 0.000 0.815 158 A HN 0.653 nan 8.150 nan 0.000 0.443 159 Y N 0.593 120.858 120.300 -0.058 0.000 2.163 159 Y HA -0.119 4.498 4.550 0.112 0.000 0.288 159 Y C 1.860 177.781 175.900 0.035 0.000 1.136 159 Y CA 1.851 59.943 58.100 -0.012 0.000 1.147 159 Y CB -0.355 38.079 38.460 -0.044 0.000 0.987 159 Y HN 0.191 nan 8.280 nan 0.000 0.509 160 L N 0.025 121.182 121.223 -0.110 0.000 2.093 160 L HA -0.160 4.248 4.340 0.114 0.000 0.208 160 L C 2.236 179.013 176.870 -0.155 0.000 1.085 160 L CA 1.748 56.532 54.840 -0.093 0.000 0.755 160 L CB -0.460 41.685 42.059 0.144 0.000 0.904 160 L HN 0.269 nan 8.230 nan 0.000 0.435 161 E N -0.475 119.484 120.200 -0.401 0.000 2.250 161 E HA -0.022 4.396 4.350 0.114 0.000 0.192 161 E C 1.905 178.336 176.600 -0.282 0.000 0.986 161 E CA 0.634 56.627 56.400 -0.678 0.000 0.849 161 E CB 0.098 29.337 29.700 -0.768 0.000 0.797 161 E HN 0.513 nan 8.360 nan 0.000 0.482 162 G N 0.455 109.145 108.800 -0.184 0.000 2.600 162 G HA2 -0.103 3.925 3.960 0.114 0.000 0.225 162 G HA3 -0.103 3.925 3.960 0.114 0.000 0.225 162 G C 1.455 176.333 174.900 -0.036 0.000 1.623 162 G CA 0.497 45.547 45.100 -0.084 0.000 0.903 162 G HN 0.052 nan 8.290 nan 0.000 0.574 163 T N 0.394 114.945 114.554 -0.003 0.000 2.699 163 T HA -0.244 4.174 4.350 0.114 0.000 0.268 163 T C 2.288 177.031 174.700 0.071 0.000 1.036 163 T CA 1.529 63.708 62.100 0.132 0.000 1.147 163 T CB -0.626 68.379 68.868 0.228 0.000 0.862 163 T HN 0.340 nan 8.240 nan 0.000 0.446 164 c N 1.661 120.090 118.600 -0.284 0.000 2.436 164 c HA -0.060 4.578 4.570 0.114 0.000 0.277 164 c C 2.968 177.093 174.090 0.059 0.000 1.241 164 c CA 1.094 57.334 56.329 -0.148 0.000 1.721 164 c CB -1.298 41.045 42.510 -0.278 0.000 2.043 164 c HN 0.546 nan 8.230 nan 0.000 0.472 165 V N 0.387 120.329 119.914 0.047 0.000 2.358 165 V HA -0.186 4.002 4.120 0.114 0.000 0.246 165 V C 2.312 178.393 176.094 -0.022 0.000 1.047 165 V CA 2.685 65.020 62.300 0.059 0.000 1.035 165 V CB -1.268 30.636 31.823 0.135 0.000 0.658 165 V HN 0.771 nan 8.190 nan 0.000 0.452 166 E N -0.259 119.922 120.200 -0.032 0.000 2.058 166 E HA -0.262 4.156 4.350 0.114 0.000 0.194 166 E C 1.878 178.279 176.600 -0.332 0.000 0.997 166 E CA 2.126 58.430 56.400 -0.161 0.000 0.801 166 E CB -0.435 29.168 29.700 -0.161 0.000 0.746 166 E HN 0.755 nan 8.360 nan 0.000 0.450 167 W N 0.404 121.591 121.300 -0.189 0.000 2.467 167 W HA -0.015 4.713 4.660 0.113 0.000 0.275 167 W C 2.148 178.270 176.519 -0.662 0.000 1.239 167 W CA 0.238 57.331 57.345 -0.421 0.000 1.266 167 W CB -0.305 29.008 29.460 -0.247 0.000 1.112 167 W HN 0.232 nan 8.180 nan 0.000 0.576 168 L N 1.281 122.422 121.223 -0.137 0.000 2.012 168 L HA -0.185 4.223 4.340 0.114 0.000 0.210 168 L C 2.338 178.979 176.870 -0.382 0.000 1.073 168 L CA 1.937 56.683 54.840 -0.157 0.000 0.748 168 L CB -0.864 41.146 42.059 -0.082 0.000 0.891 168 L HN -0.062 nan 8.230 nan 0.000 0.431 169 R N -0.611 119.654 120.500 -0.392 0.000 2.083 169 R HA -0.161 4.247 4.340 0.114 0.000 0.237 169 R C 2.294 178.367 176.300 -0.380 0.000 1.137 169 R CA 1.872 57.704 56.100 -0.446 0.000 0.951 169 R CB -0.479 29.712 30.300 -0.182 0.000 0.851 169 R HN 0.459 nan 8.270 nan 0.000 0.434 170 R N -0.173 120.070 120.500 -0.428 0.000 2.083 170 R HA -0.164 4.244 4.340 0.114 0.000 0.237 170 R C 2.234 178.402 176.300 -0.220 0.000 1.137 170 R CA 1.669 57.539 56.100 -0.383 0.000 0.951 170 R CB -0.518 29.407 30.300 -0.624 0.000 0.851 170 R HN 0.272 nan 8.270 nan 0.000 0.434 171 Y N 1.234 121.431 120.300 -0.173 0.000 2.181 171 Y HA -0.141 4.476 4.550 0.113 0.000 0.288 171 Y C 2.305 177.855 175.900 -0.583 0.000 1.146 171 Y CA 0.556 58.470 58.100 -0.311 0.000 1.164 171 Y CB -0.898 37.358 38.460 -0.340 0.000 0.982 171 Y HN -0.013 nan 8.280 nan 0.000 0.515 172 L N -0.121 120.841 121.223 -0.434 0.000 2.012 172 L HA -0.254 4.154 4.340 0.114 0.000 0.210 172 L C 2.290 178.987 176.870 -0.289 0.000 1.073 172 L CA 1.756 56.272 54.840 -0.539 0.000 0.748 172 L CB -0.550 40.928 42.059 -0.967 0.000 0.891 172 L HN 0.270 nan 8.230 nan 0.000 0.431 173 E N -0.216 119.892 120.200 -0.153 0.000 2.028 173 E HA -0.176 4.242 4.350 0.114 0.000 0.191 173 E C 1.976 178.542 176.600 -0.057 0.000 0.988 173 E CA 1.144 57.534 56.400 -0.016 0.000 0.799 173 E CB -0.145 29.573 29.700 0.029 0.000 0.755 173 E HN 0.425 nan 8.360 nan 0.000 0.447 174 N N 0.302 118.969 118.700 -0.054 0.000 2.149 174 N HA -0.093 4.715 4.740 0.114 0.000 0.188 174 N C 1.441 176.942 175.510 -0.015 0.000 1.019 174 N CA 1.387 54.451 53.050 0.024 0.000 0.857 174 N CB -0.276 38.302 38.487 0.152 0.000 0.997 174 N HN 0.196 nan 8.380 nan 0.000 0.426 175 G N 0.717 109.336 108.800 -0.302 0.000 3.707 175 G HA2 0.040 4.068 3.960 0.114 0.000 0.286 175 G HA3 0.040 4.068 3.960 0.114 0.000 0.286 175 G C 1.134 175.780 174.900 -0.423 0.000 1.112 175 G CA -0.252 44.506 45.100 -0.570 0.000 0.861 175 G HN 0.352 nan 8.290 nan 0.000 0.534 176 K N 0.524 120.797 120.400 -0.212 0.000 2.107 176 K HA -0.205 4.183 4.320 0.114 0.000 0.211 176 K C 1.577 178.127 176.600 -0.082 0.000 1.049 176 K CA 1.494 57.711 56.287 -0.116 0.000 0.927 176 K CB -0.167 32.315 32.500 -0.029 0.000 0.714 176 K HN 0.169 nan 8.250 nan 0.000 0.452 177 E N 0.669 120.834 120.200 -0.058 0.000 2.070 177 E HA -0.165 4.253 4.350 0.114 0.000 0.197 177 E C 2.200 178.772 176.600 -0.046 0.000 1.004 177 E CA 2.027 58.412 56.400 -0.024 0.000 0.805 177 E CB -0.495 29.211 29.700 0.009 0.000 0.744 177 E HN 0.515 nan 8.360 nan 0.000 0.451 178 T N 1.514 116.015 114.554 -0.088 0.000 2.770 178 T HA 0.030 4.448 4.350 0.114 0.000 0.258 178 T C 2.192 176.787 174.700 -0.176 0.000 1.039 178 T CA 0.624 62.660 62.100 -0.106 0.000 1.143 178 T CB -0.136 68.736 68.868 0.008 0.000 0.866 178 T HN 0.038 nan 8.240 nan 0.000 0.428 179 L N 0.598 121.682 121.223 -0.231 0.000 2.131 179 L HA 0.086 4.494 4.340 0.114 0.000 0.206 179 L C 1.910 178.800 176.870 0.034 0.000 1.087 179 L CA 1.020 55.773 54.840 -0.145 0.000 0.767 179 L CB -0.400 41.441 42.059 -0.363 0.000 0.917 179 L HN 0.219 nan 8.230 nan 0.000 0.441 180 Q N 1.132 120.937 119.800 0.008 0.000 2.297 180 Q HA 0.097 4.505 4.340 0.114 0.000 0.265 180 Q C 0.024 176.108 176.000 0.140 0.000 0.904 180 Q CA -0.162 55.719 55.803 0.130 0.000 0.969 180 Q CB 0.153 28.960 28.738 0.116 0.000 1.115 180 Q HN 0.393 nan 8.270 nan 0.000 0.433 181 R N -0.205 120.379 120.500 0.140 0.000 2.732 181 R HA 0.532 4.941 4.340 0.114 0.000 0.278 181 R C -0.824 175.633 176.300 0.261 0.000 0.976 181 R CA -0.421 55.766 56.100 0.145 0.000 0.963 181 R CB 1.319 31.658 30.300 0.064 0.000 1.150 181 R HN -0.083 nan 8.270 nan 0.000 0.478 182 T N -0.346 114.351 114.554 0.238 0.000 2.840 182 T HA 0.318 4.736 4.350 0.114 0.000 0.287 182 T C -1.087 173.782 174.700 0.282 0.000 0.991 182 T CA -1.030 61.255 62.100 0.308 0.000 0.964 182 T CB 1.521 70.527 68.868 0.231 0.000 0.954 182 T HN 0.499 nan 8.240 nan 0.000 0.438 183 D N 2.741 123.356 120.400 0.357 0.000 2.427 183 D HA 0.511 5.220 4.640 0.114 0.000 0.226 183 D C 0.387 176.807 176.300 0.200 0.000 1.076 183 D CA -0.230 53.921 54.000 0.253 0.000 0.849 183 D CB 1.349 42.301 40.800 0.253 0.000 1.052 183 D HN 0.915 nan 8.370 nan 0.000 0.515 184 A N 4.402 127.298 122.820 0.125 0.000 2.531 184 A HA 0.293 4.681 4.320 0.114 0.000 0.236 184 A C -1.952 175.618 177.584 -0.023 0.000 1.062 184 A CA -0.765 51.281 52.037 0.015 0.000 0.760 184 A CB -0.232 18.800 19.000 0.052 0.000 0.995 184 A HN 0.327 nan 8.150 nan 0.000 0.501 185 P HA 0.108 nan 4.420 nan 0.000 0.268 185 P C -0.802 176.547 177.300 0.081 0.000 1.205 185 P CA 0.155 63.273 63.100 0.031 0.000 0.771 185 P CB 0.483 32.078 31.700 -0.175 0.000 0.858 186 K N 1.620 122.116 120.400 0.160 0.000 2.248 186 K HA 0.351 4.740 4.320 0.114 0.000 0.281 186 K C 0.371 177.096 176.600 0.208 0.000 1.054 186 K CA -0.337 56.039 56.287 0.148 0.000 0.903 186 K CB 0.715 33.297 32.500 0.136 0.000 1.077 186 K HN 0.485 nan 8.250 nan 0.000 0.474 187 T N 0.613 115.272 114.554 0.175 0.000 2.823 187 T HA 0.444 4.862 4.350 0.114 0.000 0.279 187 T C -0.415 174.448 174.700 0.272 0.000 0.998 187 T CA -0.911 61.305 62.100 0.194 0.000 0.994 187 T CB 1.202 70.123 68.868 0.088 0.000 0.960 187 T HN 0.732 nan 8.240 nan 0.000 0.448 188 H N 1.208 120.409 119.070 0.218 0.000 2.990 188 H HA 0.594 5.218 4.556 0.114 0.000 0.343 188 H C -1.693 173.849 175.328 0.356 0.000 1.270 188 H CA -1.477 54.699 56.048 0.212 0.000 1.118 188 H CB 1.437 31.277 29.762 0.130 0.000 1.861 188 H HN 0.605 nan 8.280 nan 0.000 0.544 189 M N 1.676 121.521 119.600 0.409 0.000 2.528 189 M HA 0.385 4.934 4.480 0.114 0.000 0.321 189 M C -0.380 176.299 176.300 0.631 0.000 1.153 189 M CA -0.754 54.847 55.300 0.500 0.000 0.951 189 M CB 2.425 35.401 32.600 0.628 0.000 1.705 189 M HN 0.827 nan 8.290 nan 0.000 0.451 190 T N -2.350 112.506 114.554 0.502 0.000 2.924 190 T HA 0.526 4.944 4.350 0.114 0.000 0.291 190 T C -1.036 173.617 174.700 -0.077 0.000 1.045 190 T CA -0.736 61.560 62.100 0.327 0.000 1.015 190 T CB 1.980 71.088 68.868 0.400 0.000 1.103 190 T HN 0.723 nan 8.240 nan 0.000 0.496 191 H N 1.017 119.732 119.070 -0.591 0.000 2.744 191 H HA 0.430 5.055 4.556 0.114 0.000 0.339 191 H C -1.591 173.264 175.328 -0.789 0.000 1.004 191 H CA -0.435 55.122 56.048 -0.818 0.000 1.257 191 H CB 1.123 30.013 29.762 -1.454 0.000 1.552 191 H HN 0.897 nan 8.280 nan 0.000 0.522 192 H N 2.228 121.068 119.070 -0.383 0.000 2.782 192 H HA 0.495 5.119 4.556 0.114 0.000 0.347 192 H C -0.459 174.705 175.328 -0.274 0.000 1.038 192 H CA -0.453 55.481 56.048 -0.190 0.000 1.255 192 H CB 1.792 31.471 29.762 -0.139 0.000 1.623 192 H HN 0.744 nan 8.280 nan 0.000 0.525 193 A N 2.506 125.310 122.820 -0.027 0.000 2.454 193 A HA 0.290 4.678 4.320 0.114 0.000 0.260 193 A C 0.715 178.255 177.584 -0.073 0.000 1.106 193 A CA -0.329 51.669 52.037 -0.064 0.000 0.780 193 A CB 0.111 19.110 19.000 -0.002 0.000 1.044 193 A HN 0.655 nan 8.150 nan 0.000 0.498 194 V N 2.231 122.079 119.914 -0.111 0.000 3.307 194 V HA 0.106 4.294 4.120 0.114 0.000 0.253 194 V C 1.076 177.103 176.094 -0.112 0.000 1.149 194 V CA 1.502 63.742 62.300 -0.100 0.000 1.112 194 V CB -0.979 30.781 31.823 -0.104 0.000 0.777 194 V HN 1.104 nan 8.190 nan 0.000 0.464 195 S N -0.581 115.028 115.700 -0.151 0.000 2.724 195 S HA 0.188 4.726 4.470 0.114 0.000 0.278 195 S C 0.123 174.572 174.600 -0.252 0.000 1.190 195 S CA 0.061 58.115 58.200 -0.243 0.000 0.860 195 S CB 1.116 64.066 63.200 -0.416 0.000 1.206 195 S HN 0.214 nan 8.310 nan 0.000 0.507 196 D N 0.316 120.517 120.400 -0.332 0.000 2.348 196 D HA -0.072 4.636 4.640 0.114 0.000 0.216 196 D C 1.021 177.244 176.300 -0.127 0.000 0.970 196 D CA 1.738 55.623 54.000 -0.191 0.000 0.889 196 D CB -0.683 40.039 40.800 -0.130 0.000 0.912 196 D HN 0.864 nan 8.370 nan 0.000 0.524 197 H N -2.230 116.830 119.070 -0.017 0.000 3.058 197 H HA 0.519 5.143 4.556 0.113 0.000 0.266 197 H C -0.182 175.124 175.328 -0.036 0.000 1.135 197 H CA -0.684 55.353 56.048 -0.018 0.000 1.174 197 H CB 0.042 29.796 29.762 -0.014 0.000 1.581 197 H HN 0.008 nan 8.280 nan 0.000 0.553 198 E N 0.339 120.572 120.200 0.056 0.000 2.317 198 E HA 0.769 5.187 4.350 0.114 0.000 0.270 198 E C -1.317 175.212 176.600 -0.117 0.000 0.885 198 E CA -1.260 55.142 56.400 0.004 0.000 0.760 198 E CB 2.627 32.357 29.700 0.050 0.000 1.227 198 E HN 0.377 nan 8.360 nan 0.000 0.434 199 A N 1.461 124.151 122.820 -0.217 0.000 2.422 199 A HA 0.559 4.947 4.320 0.114 0.000 0.302 199 A C -0.764 176.530 177.584 -0.484 0.000 1.041 199 A CA -0.671 51.117 52.037 -0.415 0.000 0.708 199 A CB 1.733 20.335 19.000 -0.663 0.000 1.257 199 A HN 0.451 nan 8.150 nan 0.000 0.414 200 T N 2.756 117.037 114.554 -0.456 0.000 2.749 200 T HA 0.444 4.862 4.350 0.114 0.000 0.295 200 T C -0.409 173.993 174.700 -0.497 0.000 0.936 200 T CA 0.137 61.998 62.100 -0.397 0.000 1.060 200 T CB -0.004 68.717 68.868 -0.246 0.000 0.904 200 T HN 0.341 nan 8.240 nan 0.000 0.500 201 L N 4.008 124.917 121.223 -0.523 0.000 2.282 201 L HA 0.522 4.930 4.340 0.114 0.000 0.288 201 L C 0.345 177.108 176.870 -0.178 0.000 1.033 201 L CA -0.179 54.411 54.840 -0.417 0.000 0.807 201 L CB 1.143 42.853 42.059 -0.581 0.000 1.209 201 L HN 0.508 nan 8.230 nan 0.000 0.423 202 R N 2.909 123.438 120.500 0.050 0.000 2.439 202 R HA 0.485 4.893 4.340 0.114 0.000 0.310 202 R C -1.304 175.165 176.300 0.281 0.000 0.955 202 R CA -0.427 55.733 56.100 0.100 0.000 0.853 202 R CB 1.289 31.471 30.300 -0.197 0.000 1.171 202 R HN 0.706 nan 8.270 nan 0.000 0.449 203 c N 6.439 125.252 118.600 0.356 0.000 2.285 203 c HA 0.528 5.166 4.570 0.114 0.000 0.335 203 c C -0.976 173.125 174.090 0.018 0.000 1.267 203 c CA -0.585 55.850 56.329 0.177 0.000 1.762 203 c CB -0.565 41.880 42.510 -0.109 0.000 2.365 203 c HN 0.892 nan 8.230 nan 0.000 0.527 204 W N 4.481 125.753 121.300 -0.048 0.000 2.478 204 W HA 0.600 5.328 4.660 0.115 0.000 0.318 204 W C -0.028 176.510 176.519 0.032 0.000 1.062 204 W CA -0.387 56.936 57.345 -0.036 0.000 1.210 204 W CB 1.451 30.662 29.460 -0.415 0.000 1.325 204 W HN 0.904 nan 8.180 nan 0.000 0.496 205 A N 5.138 128.190 122.820 0.386 0.000 2.291 205 A HA 0.830 5.218 4.320 0.114 0.000 0.311 205 A C -1.239 176.719 177.584 0.623 0.000 1.224 205 A CA -0.544 51.710 52.037 0.361 0.000 0.821 205 A CB 0.411 19.470 19.000 0.098 0.000 1.172 205 A HN 0.698 nan 8.150 nan 0.000 0.494 206 L N 1.417 122.948 121.223 0.513 0.000 2.333 206 L HA 0.621 5.030 4.340 0.114 0.000 0.269 206 L C 1.049 178.095 176.870 0.294 0.000 1.010 206 L CA -0.697 54.381 54.840 0.396 0.000 0.818 206 L CB 1.920 44.159 42.059 0.301 0.000 1.306 206 L HN 0.891 nan 8.230 nan 0.000 0.430 207 S N 1.303 117.049 115.700 0.077 0.000 3.698 207 S HA -0.200 4.338 4.470 0.114 0.000 0.338 207 S C -0.277 174.388 174.600 0.108 0.000 1.089 207 S CA 0.690 58.910 58.200 0.035 0.000 0.991 207 S CB -1.243 62.001 63.200 0.074 0.000 0.909 207 S HN 0.495 nan 8.310 nan 0.000 0.485 208 F N -0.495 119.540 119.950 0.143 0.000 2.450 208 F HA 0.855 5.449 4.527 0.112 0.000 0.328 208 F C -0.476 175.544 175.800 0.367 0.000 1.068 208 F CA -1.414 56.645 58.000 0.099 0.000 1.007 208 F CB 0.588 39.465 39.000 -0.204 0.000 1.251 208 F HN 0.151 nan 8.300 nan 0.000 0.492 209 Y N 1.957 122.547 120.300 0.483 0.000 2.436 209 Y HA 0.445 5.063 4.550 0.114 0.000 0.327 209 Y C -2.938 173.243 175.900 0.468 0.000 1.138 209 Y CA -2.153 56.230 58.100 0.472 0.000 1.042 209 Y CB 2.251 40.906 38.460 0.326 0.000 1.302 209 Y HN 0.502 nan 8.280 nan 0.000 0.439 210 P HA 0.235 nan 4.420 nan 0.000 0.297 210 P C -0.132 177.053 177.300 -0.191 0.000 1.303 210 P CA 0.445 63.104 63.100 -0.734 0.000 0.753 210 P CB 0.928 32.246 31.700 -0.636 0.000 1.281 211 A N -1.083 121.386 122.820 -0.585 0.000 1.929 211 A HA -0.091 4.297 4.320 0.114 0.000 0.216 211 A C 1.139 178.663 177.584 -0.100 0.000 1.176 211 A CA 1.014 52.695 52.037 -0.593 0.000 0.628 211 A CB -1.187 17.062 19.000 -1.251 0.000 0.816 211 A HN 0.562 nan 8.150 nan 0.000 0.444 212 E N 0.096 120.180 120.200 -0.194 0.000 2.585 212 E HA 0.291 4.710 4.350 0.114 0.000 0.252 212 E C -0.558 175.967 176.600 -0.126 0.000 0.981 212 E CA 0.601 56.905 56.400 -0.160 0.000 0.943 212 E CB -0.146 29.432 29.700 -0.203 0.000 0.923 212 E HN 0.414 nan 8.360 nan 0.000 0.486 213 I N 3.053 123.555 120.570 -0.114 0.000 2.882 213 I HA 0.285 4.523 4.170 0.114 0.000 0.298 213 I C -1.370 174.669 176.117 -0.130 0.000 1.462 213 I CA -0.388 60.821 61.300 -0.152 0.000 1.000 213 I CB 2.203 39.991 38.000 -0.352 0.000 1.340 213 I HN 0.441 nan 8.210 nan 0.000 0.462 214 T N 6.828 121.307 114.554 -0.126 0.000 2.809 214 T HA 0.582 5.000 4.350 0.114 0.000 0.284 214 T C -0.780 173.857 174.700 -0.105 0.000 0.992 214 T CA -0.434 61.612 62.100 -0.089 0.000 0.957 214 T CB 1.220 70.059 68.868 -0.048 0.000 0.942 214 T HN 0.265 nan 8.240 nan 0.000 0.439 215 L N 3.973 125.140 121.223 -0.093 0.000 2.356 215 L HA 0.740 5.148 4.340 0.114 0.000 0.277 215 L C 0.219 177.047 176.870 -0.070 0.000 0.996 215 L CA -0.784 53.989 54.840 -0.112 0.000 0.822 215 L CB 1.926 43.917 42.059 -0.114 0.000 1.256 215 L HN 0.787 nan 8.230 nan 0.000 0.413 216 T N -2.254 112.250 114.554 -0.084 0.000 2.883 216 T HA 0.553 4.971 4.350 0.114 0.000 0.301 216 T C -1.352 173.297 174.700 -0.086 0.000 1.158 216 T CA -0.781 61.312 62.100 -0.012 0.000 1.007 216 T CB 1.586 70.483 68.868 0.049 0.000 1.186 216 T HN 0.390 nan 8.240 nan 0.000 0.499 217 W N 0.820 122.177 121.300 0.094 0.000 2.573 217 W HA 0.661 5.388 4.660 0.113 0.000 0.326 217 W C -0.301 176.275 176.519 0.095 0.000 1.049 217 W CA -0.404 57.017 57.345 0.127 0.000 1.220 217 W CB 2.176 31.732 29.460 0.159 0.000 1.373 217 W HN 0.645 nan 8.180 nan 0.000 0.507 218 Q N 1.832 121.867 119.800 0.391 0.000 2.413 218 Q HA 0.514 4.922 4.340 0.114 0.000 0.276 218 Q C -0.882 175.170 176.000 0.087 0.000 1.099 218 Q CA -1.100 54.813 55.803 0.183 0.000 0.814 218 Q CB 2.386 31.168 28.738 0.073 0.000 1.379 218 Q HN 0.373 nan 8.270 nan 0.000 0.436 219 R N 1.575 122.000 120.500 -0.124 0.000 2.371 219 R HA 0.246 4.655 4.340 0.114 0.000 0.312 219 R C -1.054 175.127 176.300 -0.198 0.000 0.980 219 R CA -0.202 55.654 56.100 -0.406 0.000 0.867 219 R CB 0.488 30.382 30.300 -0.677 0.000 1.163 219 R HN 0.636 nan 8.270 nan 0.000 0.492 220 D N 3.829 124.151 120.400 -0.130 0.000 2.686 220 D HA -0.200 4.508 4.640 0.114 0.000 0.235 220 D C 0.859 177.133 176.300 -0.045 0.000 1.160 220 D CA 1.983 55.945 54.000 -0.063 0.000 0.645 220 D CB -0.957 39.805 40.800 -0.064 0.000 1.039 220 D HN 1.077 nan 8.370 nan 0.000 0.423 221 G N -0.624 108.156 108.800 -0.033 0.000 2.284 221 G HA2 -0.355 3.673 3.960 0.114 0.000 0.247 221 G HA3 -0.355 3.673 3.960 0.114 0.000 0.247 221 G C 0.186 175.068 174.900 -0.030 0.000 1.012 221 G CA 0.383 45.465 45.100 -0.031 0.000 0.618 221 G HN 0.502 nan 8.290 nan 0.000 0.521 222 E N 1.738 121.917 120.200 -0.035 0.000 2.360 222 E HA 0.273 4.691 4.350 0.114 0.000 0.269 222 E C -0.323 176.277 176.600 -0.001 0.000 1.022 222 E CA -0.443 55.942 56.400 -0.024 0.000 0.887 222 E CB 0.560 30.239 29.700 -0.035 0.000 0.990 222 E HN 0.303 nan 8.360 nan 0.000 0.426 223 D N 2.275 122.680 120.400 0.009 0.000 2.443 223 D HA -0.033 4.675 4.640 0.114 0.000 0.239 223 D C 0.349 176.684 176.300 0.058 0.000 1.136 223 D CA 0.578 54.600 54.000 0.036 0.000 0.879 223 D CB 0.887 41.701 40.800 0.023 0.000 1.195 223 D HN 0.323 nan 8.370 nan 0.000 0.443 224 Q N 0.680 120.543 119.800 0.105 0.000 2.115 224 Q HA 0.042 4.451 4.340 0.114 0.000 0.249 224 Q C 1.408 177.478 176.000 0.117 0.000 0.830 224 Q CA 0.009 55.885 55.803 0.123 0.000 1.104 224 Q CB 0.600 29.459 28.738 0.201 0.000 1.207 224 Q HN 0.593 nan 8.270 nan 0.000 0.464 225 T N -2.027 112.581 114.554 0.090 0.000 2.720 225 T HA -0.222 4.196 4.350 0.114 0.000 0.268 225 T C 1.686 176.421 174.700 0.057 0.000 1.037 225 T CA 1.310 63.455 62.100 0.075 0.000 1.144 225 T CB 0.048 68.946 68.868 0.049 0.000 0.864 225 T HN 0.225 nan 8.240 nan 0.000 0.444 226 Q N 0.578 120.404 119.800 0.043 0.000 2.369 226 Q HA -0.025 4.383 4.340 0.114 0.000 0.206 226 Q C 1.308 177.326 176.000 0.030 0.000 0.963 226 Q CA 1.025 56.846 55.803 0.030 0.000 0.894 226 Q CB 0.120 28.871 28.738 0.021 0.000 0.965 226 Q HN 0.625 nan 8.270 nan 0.000 0.475 227 D N -0.233 120.191 120.400 0.041 0.000 2.369 227 D HA 0.039 4.747 4.640 0.114 0.000 0.211 227 D C -0.234 176.081 176.300 0.025 0.000 1.077 227 D CA 0.330 54.347 54.000 0.028 0.000 0.842 227 D CB 0.666 41.485 40.800 0.032 0.000 0.947 227 D HN 0.018 nan 8.370 nan 0.000 0.509 228 T N 1.039 115.630 114.554 0.061 0.000 2.799 228 T HA 0.172 4.590 4.350 0.114 0.000 0.286 228 T C 0.090 174.836 174.700 0.078 0.000 0.973 228 T CA -0.461 61.696 62.100 0.095 0.000 1.035 228 T CB 2.315 71.300 68.868 0.194 0.000 0.932 228 T HN -0.035 nan 8.240 nan 0.000 0.469 229 E N 2.776 123.035 120.200 0.099 0.000 2.200 229 E HA 0.407 4.825 4.350 0.114 0.000 0.283 229 E C -1.289 175.340 176.600 0.048 0.000 1.015 229 E CA -0.706 55.747 56.400 0.087 0.000 0.819 229 E CB 0.525 30.325 29.700 0.167 0.000 1.081 229 E HN 0.295 nan 8.360 nan 0.000 0.397 230 L N 6.656 127.821 121.223 -0.096 0.000 2.372 230 L HA 0.292 4.700 4.340 0.114 0.000 0.274 230 L C -0.879 175.771 176.870 -0.366 0.000 0.988 230 L CA -0.858 53.860 54.840 -0.203 0.000 0.833 230 L CB 1.546 43.555 42.059 -0.084 0.000 1.236 230 L HN 0.425 nan 8.230 nan 0.000 0.410 231 V N 1.373 120.878 119.914 -0.682 0.000 2.953 231 V HA 0.478 4.666 4.120 0.114 0.000 0.304 231 V C 0.428 176.317 176.094 -0.342 0.000 1.073 231 V CA -0.816 61.119 62.300 -0.608 0.000 1.064 231 V CB 0.728 31.967 31.823 -0.973 0.000 1.047 231 V HN 0.781 nan 8.190 nan 0.000 0.478 232 E N 1.462 121.529 120.200 -0.222 0.000 2.414 232 E HA 0.089 4.507 4.350 0.114 0.000 0.263 232 E C 0.148 176.696 176.600 -0.086 0.000 1.000 232 E CA 0.093 56.419 56.400 -0.124 0.000 0.914 232 E CB 0.440 30.091 29.700 -0.081 0.000 0.948 232 E HN 0.838 nan 8.360 nan 0.000 0.444 233 T N 4.253 118.795 114.554 -0.020 0.000 2.905 233 T HA -0.006 4.412 4.350 0.114 0.000 0.299 233 T C 0.407 175.177 174.700 0.118 0.000 1.024 233 T CA 0.498 62.651 62.100 0.090 0.000 1.151 233 T CB 0.002 68.938 68.868 0.113 0.000 0.987 233 T HN 0.412 nan 8.240 nan 0.000 0.535 234 R N 3.260 123.858 120.500 0.164 0.000 2.807 234 R HA 0.627 5.035 4.340 0.114 0.000 0.276 234 R C -3.230 173.157 176.300 0.145 0.000 0.979 234 R CA -2.564 53.620 56.100 0.140 0.000 0.928 234 R CB 1.303 31.645 30.300 0.071 0.000 1.191 234 R HN 0.252 nan 8.270 nan 0.000 0.471 235 P HA 0.100 nan 4.420 nan 0.000 0.280 235 P C -0.078 177.113 177.300 -0.181 0.000 1.244 235 P CA -0.231 62.720 63.100 -0.248 0.000 0.784 235 P CB 1.650 33.220 31.700 -0.216 0.000 0.913 236 A N 3.094 125.759 122.820 -0.258 0.000 2.066 236 A HA 0.260 4.648 4.320 0.114 0.000 0.218 236 A C 1.692 179.205 177.584 -0.119 0.000 1.157 236 A CA 1.457 53.413 52.037 -0.135 0.000 0.670 236 A CB -1.261 17.660 19.000 -0.133 0.000 0.804 236 A HN 0.698 nan 8.150 nan 0.000 0.453 237 G N -0.078 108.621 108.800 -0.168 0.000 2.213 237 G HA2 -0.272 3.756 3.960 0.114 0.000 0.226 237 G HA3 -0.272 3.756 3.960 0.114 0.000 0.226 237 G C 0.399 175.233 174.900 -0.110 0.000 0.992 237 G CA 0.803 45.832 45.100 -0.118 0.000 0.632 237 G HN 0.828 nan 8.290 nan 0.000 0.511 238 D N -0.080 120.245 120.400 -0.125 0.000 2.402 238 D HA 0.445 5.153 4.640 0.114 0.000 0.216 238 D C 1.691 177.933 176.300 -0.096 0.000 1.128 238 D CA 0.647 54.593 54.000 -0.090 0.000 0.833 238 D CB -0.224 40.535 40.800 -0.068 0.000 0.971 238 D HN 1.596 nan 8.370 nan 0.000 0.503 239 G N 0.075 108.787 108.800 -0.147 0.000 2.213 239 G HA2 -0.249 3.779 3.960 0.114 0.000 0.226 239 G HA3 -0.249 3.779 3.960 0.114 0.000 0.226 239 G C 0.528 175.359 174.900 -0.116 0.000 0.992 239 G CA 0.358 45.394 45.100 -0.106 0.000 0.632 239 G HN 0.808 nan 8.290 nan 0.000 0.511 240 T N -1.417 113.014 114.554 -0.205 0.000 2.923 240 T HA 0.812 5.230 4.350 0.114 0.000 0.281 240 T C -0.141 174.215 174.700 -0.572 0.000 0.995 240 T CA -0.711 61.298 62.100 -0.151 0.000 0.985 240 T CB 2.113 70.948 68.868 -0.056 0.000 1.114 240 T HN 0.427 nan 8.240 nan 0.000 0.548 241 F N -0.429 119.252 119.950 -0.448 0.000 2.611 241 F HA 0.625 5.220 4.527 0.113 0.000 0.324 241 F C 0.351 175.553 175.800 -0.996 0.000 1.061 241 F CA -1.024 56.584 58.000 -0.652 0.000 0.954 241 F CB 2.444 41.088 39.000 -0.593 0.000 1.301 241 F HN 0.561 nan 8.300 nan 0.000 0.482 242 Q N 1.038 120.709 119.800 -0.216 0.000 2.421 242 Q HA 0.617 5.025 4.340 0.114 0.000 0.280 242 Q C -1.478 174.738 176.000 0.360 0.000 1.085 242 Q CA -1.301 54.584 55.803 0.137 0.000 0.807 242 Q CB 3.812 32.690 28.738 0.234 0.000 1.405 242 Q HN 0.523 nan 8.270 nan 0.000 0.419 243 K N 1.404 122.079 120.400 0.459 0.000 2.568 243 K HA 0.504 4.892 4.320 0.114 0.000 0.273 243 K C -1.987 174.680 176.600 0.110 0.000 0.951 243 K CA -0.601 55.801 56.287 0.191 0.000 0.854 243 K CB 1.924 34.543 32.500 0.199 0.000 1.424 243 K HN 0.743 nan 8.250 nan 0.000 0.427 244 W N 0.867 122.054 121.300 -0.190 0.000 3.083 244 W HA 0.818 5.548 4.660 0.117 0.000 0.333 244 W C -1.975 174.418 176.519 -0.211 0.000 1.217 244 W CA -1.107 56.005 57.345 -0.389 0.000 1.170 244 W CB 1.378 30.204 29.460 -1.058 0.000 1.437 244 W HN 0.677 nan 8.180 nan 0.000 0.557 245 A N 1.479 124.514 122.820 0.359 0.000 2.381 245 A HA 0.832 5.220 4.320 0.114 0.000 0.299 245 A C -1.333 176.655 177.584 0.673 0.000 1.049 245 A CA -0.500 51.797 52.037 0.434 0.000 0.715 245 A CB 1.173 20.349 19.000 0.293 0.000 1.222 245 A HN 1.254 nan 8.150 nan 0.000 0.428 246 A N 1.445 124.580 122.820 0.525 0.000 2.374 246 A HA 0.862 5.250 4.320 0.114 0.000 0.317 246 A C -0.407 177.117 177.584 -0.100 0.000 1.094 246 A CA -0.277 51.869 52.037 0.181 0.000 0.765 246 A CB 1.437 20.463 19.000 0.044 0.000 1.268 246 A HN 2.144 nan 8.150 nan 0.000 0.438 247 V N -0.217 119.420 119.914 -0.462 0.000 2.789 247 V HA 0.753 4.941 4.120 0.114 0.000 0.311 247 V C -0.434 175.374 176.094 -0.476 0.000 1.073 247 V CA -0.867 61.137 62.300 -0.493 0.000 0.921 247 V CB 1.184 32.559 31.823 -0.745 0.000 1.009 247 V HN 0.645 nan 8.190 nan 0.000 0.426 248 V N 4.199 123.924 119.914 -0.316 0.000 2.461 248 V HA 0.552 4.740 4.120 0.114 0.000 0.275 248 V C 0.040 175.947 176.094 -0.312 0.000 1.047 248 V CA -0.098 62.033 62.300 -0.282 0.000 0.955 248 V CB 1.341 33.067 31.823 -0.160 0.000 0.988 248 V HN 0.766 nan 8.190 nan 0.000 0.471 249 V N 7.346 127.042 119.914 -0.362 0.000 2.638 249 V HA 0.431 4.619 4.120 0.114 0.000 0.306 249 V C -2.505 173.479 176.094 -0.183 0.000 1.052 249 V CA -1.981 60.088 62.300 -0.384 0.000 0.885 249 V CB 2.680 34.054 31.823 -0.748 0.000 0.999 249 V HN 0.719 nan 8.190 nan 0.000 0.424 250 P HA 0.217 nan 4.420 nan 0.000 0.271 250 P C -0.393 176.915 177.300 0.013 0.000 1.216 250 P CA -0.042 63.059 63.100 0.001 0.000 0.771 250 P CB 0.463 32.180 31.700 0.029 0.000 0.864 251 S N 2.029 117.749 115.700 0.034 0.000 2.537 251 S HA 0.350 4.888 4.470 0.114 0.000 0.286 251 S C 1.560 176.199 174.600 0.064 0.000 1.299 251 S CA 0.985 59.215 58.200 0.050 0.000 1.067 251 S CB -0.398 62.838 63.200 0.059 0.000 0.864 251 S HN 0.912 nan 8.310 nan 0.000 0.494 252 G N 2.543 111.389 108.800 0.077 0.000 2.213 252 G HA2 -0.221 3.807 3.960 0.114 0.000 0.226 252 G HA3 -0.221 3.807 3.960 0.114 0.000 0.226 252 G C 0.415 175.378 174.900 0.105 0.000 0.992 252 G CA 0.076 45.226 45.100 0.083 0.000 0.632 252 G HN 0.637 nan 8.290 nan 0.000 0.511 253 Q N -0.232 119.642 119.800 0.123 0.000 2.219 253 Q HA 0.292 4.700 4.340 0.114 0.000 0.209 253 Q C 1.759 177.923 176.000 0.274 0.000 0.854 253 Q CA 0.232 56.147 55.803 0.186 0.000 0.960 253 Q CB 0.366 29.237 28.738 0.222 0.000 1.116 253 Q HN 0.534 nan 8.270 nan 0.000 0.500 254 E N 1.774 122.094 120.200 0.200 0.000 2.086 254 E HA -0.278 4.140 4.350 0.114 0.000 0.200 254 E C 1.830 178.650 176.600 0.366 0.000 1.012 254 E CA 1.441 57.978 56.400 0.229 0.000 0.812 254 E CB -0.059 29.781 29.700 0.234 0.000 0.743 254 E HN 0.283 nan 8.360 nan 0.000 0.453 255 Q N 0.603 120.583 119.800 0.299 0.000 2.297 255 Q HA -0.203 4.205 4.340 0.114 0.000 0.208 255 Q C 1.554 177.694 176.000 0.233 0.000 0.981 255 Q CA 1.219 57.174 55.803 0.254 0.000 0.876 255 Q CB 0.016 28.858 28.738 0.173 0.000 0.921 255 Q HN 0.256 nan 8.270 nan 0.000 0.446 256 R N -0.987 119.655 120.500 0.237 0.000 2.276 256 R HA 0.020 4.428 4.340 0.114 0.000 0.203 256 R C 0.010 176.333 176.300 0.040 0.000 1.017 256 R CA 0.208 56.362 56.100 0.090 0.000 1.010 256 R CB 0.189 30.472 30.300 -0.029 0.000 0.900 256 R HN 0.202 nan 8.270 nan 0.000 0.469 257 Y N 0.439 120.854 120.300 0.190 0.000 2.334 257 Y HA 0.198 4.815 4.550 0.113 0.000 0.328 257 Y C 0.643 176.800 175.900 0.429 0.000 1.130 257 Y CA -0.569 57.712 58.100 0.303 0.000 1.163 257 Y CB 1.775 40.371 38.460 0.225 0.000 1.207 257 Y HN -0.116 nan 8.280 nan 0.000 0.471 258 T N -0.648 114.244 114.554 0.563 0.000 2.886 258 T HA 0.435 4.853 4.350 0.114 0.000 0.292 258 T C -1.093 173.658 174.700 0.085 0.000 1.012 258 T CA -0.864 61.427 62.100 0.319 0.000 0.982 258 T CB 1.050 70.020 68.868 0.170 0.000 1.018 258 T HN 0.773 nan 8.240 nan 0.000 0.451 259 c N 3.392 121.794 118.600 -0.330 0.000 2.319 259 c HA 0.712 5.350 4.570 0.114 0.000 0.335 259 c C -0.370 173.569 174.090 -0.251 0.000 1.274 259 c CA -0.263 55.623 56.329 -0.738 0.000 1.806 259 c CB -0.815 41.033 42.510 -1.103 0.000 2.329 259 c HN 1.101 nan 8.230 nan 0.000 0.524 260 H N 3.093 121.986 119.070 -0.296 0.000 2.481 260 H HA 0.675 5.299 4.556 0.113 0.000 0.333 260 H C -0.962 174.270 175.328 -0.159 0.000 1.066 260 H CA -0.189 55.762 56.048 -0.162 0.000 1.209 260 H CB 1.399 31.101 29.762 -0.100 0.000 1.445 260 H HN 0.527 nan 8.280 nan 0.000 0.488 261 V N 5.954 125.596 119.914 -0.453 0.000 2.407 261 V HA 0.309 4.497 4.120 0.114 0.000 0.291 261 V C -0.524 175.366 176.094 -0.340 0.000 1.018 261 V CA -0.768 61.342 62.300 -0.318 0.000 0.842 261 V CB 1.403 33.089 31.823 -0.229 0.000 0.996 261 V HN 0.782 nan 8.190 nan 0.000 0.426 262 Q N 4.028 123.695 119.800 -0.222 0.000 2.322 262 Q HA 0.621 5.030 4.340 0.114 0.000 0.265 262 Q C -0.931 175.028 176.000 -0.068 0.000 0.985 262 Q CA -0.480 55.237 55.803 -0.143 0.000 0.849 262 Q CB 2.239 30.924 28.738 -0.089 0.000 1.274 262 Q HN 0.813 nan 8.270 nan 0.000 0.449 263 H N 1.170 120.144 119.070 -0.160 0.000 3.079 263 H HA 0.064 4.688 4.556 0.113 0.000 0.356 263 H C -0.264 175.015 175.328 -0.083 0.000 1.221 263 H CA -0.272 55.688 56.048 -0.148 0.000 1.185 263 H CB 2.030 31.677 29.762 -0.191 0.000 1.882 263 H HN 0.856 nan 8.280 nan 0.000 0.543 264 E N 2.106 121.990 120.200 -0.527 0.000 2.204 264 E HA -0.089 4.329 4.350 0.114 0.000 0.195 264 E C 1.440 178.042 176.600 0.004 0.000 0.990 264 E CA 1.238 57.491 56.400 -0.245 0.000 0.821 264 E CB -0.137 29.372 29.700 -0.318 0.000 0.750 264 E HN 0.763 nan 8.360 nan 0.000 0.477 265 G N 0.352 109.320 108.800 0.280 0.000 2.712 265 G HA2 0.015 4.043 3.960 0.114 0.000 0.212 265 G HA3 0.015 4.043 3.960 0.114 0.000 0.212 265 G C 0.570 175.571 174.900 0.168 0.000 1.142 265 G CA -0.192 45.075 45.100 0.279 0.000 0.789 265 G HN 0.048 nan 8.290 nan 0.000 0.535 266 L N 0.899 122.209 121.223 0.144 0.000 2.265 266 L HA 0.270 4.678 4.340 0.114 0.000 0.288 266 L C -1.166 175.723 176.870 0.032 0.000 1.058 266 L CA -1.779 53.098 54.840 0.061 0.000 0.809 266 L CB 1.896 43.970 42.059 0.025 0.000 1.179 266 L HN -0.072 nan 8.230 nan 0.000 0.429 267 P HA -0.119 nan 4.420 nan 0.000 0.215 267 P C -0.509 176.794 177.300 0.006 0.000 1.157 267 P CA 1.455 64.565 63.100 0.016 0.000 0.874 267 P CB 0.247 31.956 31.700 0.016 0.000 0.790 268 K N -1.517 118.883 120.400 0.000 0.000 2.426 268 K HA 0.454 4.843 4.320 0.114 0.000 0.251 268 K C -2.807 173.774 176.600 -0.032 0.000 0.941 268 K CA -2.485 53.798 56.287 -0.006 0.000 0.808 268 K CB 1.349 33.851 32.500 0.002 0.000 1.265 268 K HN -0.228 nan 8.250 nan 0.000 0.432 269 P HA 0.039 nan 4.420 nan 0.000 0.267 269 P C -0.764 176.433 177.300 -0.172 0.000 1.200 269 P CA -0.048 62.953 63.100 -0.164 0.000 0.772 269 P CB 0.444 32.035 31.700 -0.181 0.000 0.855 270 L N 1.857 122.935 121.223 -0.241 0.000 2.357 270 L HA 0.449 4.857 4.340 0.114 0.000 0.273 270 L C 0.542 177.315 176.870 -0.163 0.000 1.080 270 L CA -0.122 54.626 54.840 -0.152 0.000 0.803 270 L CB 0.946 42.935 42.059 -0.116 0.000 1.174 270 L HN 0.291 nan 8.230 nan 0.000 0.443 271 T N 3.198 117.738 114.554 -0.024 0.000 2.840 271 T HA 0.634 5.052 4.350 0.114 0.000 0.287 271 T C -0.619 174.095 174.700 0.023 0.000 0.991 271 T CA -0.437 61.692 62.100 0.047 0.000 0.964 271 T CB 1.392 70.333 68.868 0.121 0.000 0.954 271 T HN 0.114 nan 8.240 nan 0.000 0.438 272 L N 3.328 124.555 121.223 0.005 0.000 2.342 272 L HA 0.705 5.113 4.340 0.114 0.000 0.271 272 L C 0.125 177.060 176.870 0.108 0.000 1.008 272 L CA -0.628 54.234 54.840 0.037 0.000 0.818 272 L CB 1.783 43.850 42.059 0.014 0.000 1.296 272 L HN 0.478 nan 8.230 nan 0.000 0.427 273 R N 0.841 121.434 120.500 0.155 0.000 2.750 273 R HA 0.324 4.732 4.340 0.114 0.000 0.281 273 R C -1.399 175.074 176.300 0.288 0.000 0.972 273 R CA -0.642 55.609 56.100 0.252 0.000 0.912 273 R CB 2.002 32.413 30.300 0.185 0.000 1.187 273 R HN 0.617 nan 8.270 nan 0.000 0.464 274 W N 4.113 125.548 121.300 0.225 0.000 2.546 274 W HA 0.224 4.952 4.660 0.113 0.000 0.323 274 W C -0.591 176.000 176.519 0.120 0.000 1.272 274 W CA 0.879 58.329 57.345 0.176 0.000 1.404 274 W CB 0.497 30.076 29.460 0.198 0.000 1.411 274 W HN 0.755 nan 8.180 nan 0.000 0.480 275 E N 0.000 119.982 120.200 -0.364 0.000 2.725 275 E HA 0.000 4.418 4.350 0.114 0.000 0.291 275 E CA 0.000 56.268 56.400 -0.220 0.000 0.976 275 E CB 0.000 29.694 29.700 -0.010 0.000 0.812 275 E HN 0.000 nan 8.360 nan 0.000 0.440