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 3ixa_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 QTTKHKWEAP 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 4.051 3.960 0.152 0.000 0.244 1 G C 0.000 174.774 174.900 -0.210 0.000 0.946 1 G CA 0.000 45.047 45.100 -0.088 0.000 0.502 2 S N -0.678 114.880 115.700 -0.237 0.000 2.603 2 S HA 0.660 5.221 4.470 0.152 0.000 0.268 2 S C -0.257 174.069 174.600 -0.458 0.000 1.317 2 S CA -0.261 57.820 58.200 -0.198 0.000 1.012 2 S CB 0.501 63.642 63.200 -0.097 0.000 0.926 2 S HN 0.630 nan 8.310 nan 0.000 0.539 3 H N 0.326 119.390 119.070 -0.009 0.000 2.946 3 H HA 0.627 5.274 4.556 0.152 0.000 0.365 3 H C -0.713 174.609 175.328 -0.011 0.000 1.197 3 H CA -0.599 55.425 56.048 -0.040 0.000 1.131 3 H CB 1.794 31.464 29.762 -0.153 0.000 1.849 3 H HN 0.798 nan 8.280 nan 0.000 0.555 4 S N 1.082 116.887 115.700 0.176 0.000 2.564 4 S HA 0.599 5.160 4.470 0.152 0.000 0.274 4 S C -0.819 173.904 174.600 0.204 0.000 1.124 4 S CA -0.936 57.372 58.200 0.179 0.000 0.869 4 S CB 2.603 65.927 63.200 0.207 0.000 1.105 4 S HN 0.609 nan 8.310 nan 0.000 0.472 5 M N 2.371 122.100 119.600 0.216 0.000 2.253 5 M HA 0.617 5.189 4.480 0.152 0.000 0.314 5 M C -1.324 175.145 176.300 0.282 0.000 1.019 5 M CA -0.331 55.132 55.300 0.271 0.000 0.932 5 M CB 1.558 34.328 32.600 0.283 0.000 1.606 5 M HN 0.888 nan 8.290 nan 0.000 0.430 6 R N 3.064 123.718 120.500 0.255 0.000 2.628 6 R HA 0.530 4.961 4.340 0.152 0.000 0.288 6 R C -2.003 174.227 176.300 -0.117 0.000 0.980 6 R CA -0.589 55.580 56.100 0.114 0.000 0.891 6 R CB 2.203 32.536 30.300 0.055 0.000 1.188 6 R HN 0.615 nan 8.270 nan 0.000 0.450 7 Y N 1.566 121.743 120.300 -0.205 0.000 2.409 7 Y HA 0.508 5.148 4.550 0.150 0.000 0.339 7 Y C -0.513 174.926 175.900 -0.768 0.000 1.033 7 Y CA -0.498 57.336 58.100 -0.442 0.000 1.094 7 Y CB 1.423 39.538 38.460 -0.576 0.000 1.210 7 Y HN 0.383 nan 8.280 nan 0.000 0.456 8 F N 2.822 122.494 119.950 -0.463 0.000 2.547 8 F HA 0.598 5.215 4.527 0.148 0.000 0.316 8 F C -1.265 174.213 175.800 -0.537 0.000 1.121 8 F CA -1.076 56.758 58.000 -0.277 0.000 0.911 8 F CB 1.331 40.274 39.000 -0.094 0.000 1.179 8 F HN 0.204 nan 8.300 nan 0.000 0.443 9 F N 0.660 120.687 119.950 0.130 0.000 2.547 9 F HA 0.649 5.265 4.527 0.149 0.000 0.316 9 F C -0.233 175.531 175.800 -0.060 0.000 1.121 9 F CA -0.812 57.195 58.000 0.010 0.000 0.911 9 F CB 2.544 41.661 39.000 0.195 0.000 1.179 9 F HN 0.208 nan 8.300 nan 0.000 0.443 10 T N 1.464 116.028 114.554 0.018 0.000 2.881 10 T HA 0.577 5.018 4.350 0.152 0.000 0.290 10 T C -0.895 173.824 174.700 0.031 0.000 1.000 10 T CA -0.818 61.278 62.100 -0.006 0.000 0.978 10 T CB 1.762 70.621 68.868 -0.013 0.000 0.997 10 T HN 0.456 nan 8.240 nan 0.000 0.443 11 S N 1.831 117.561 115.700 0.051 0.000 2.532 11 S HA 0.679 5.241 4.470 0.152 0.000 0.299 11 S C -0.731 173.943 174.600 0.122 0.000 1.105 11 S CA -0.653 57.648 58.200 0.167 0.000 1.018 11 S CB 1.344 64.678 63.200 0.224 0.000 1.021 11 S HN 0.516 nan 8.310 nan 0.000 0.483 12 V N 3.456 123.446 119.914 0.128 0.000 2.443 12 V HA 0.455 4.666 4.120 0.152 0.000 0.293 12 V C 0.199 176.357 176.094 0.107 0.000 1.021 12 V CA -0.925 61.432 62.300 0.096 0.000 0.848 12 V CB 1.568 33.424 31.823 0.055 0.000 0.998 12 V HN 0.958 nan 8.190 nan 0.000 0.424 13 S N 4.890 120.663 115.700 0.121 0.000 2.576 13 S HA 0.584 5.146 4.470 0.152 0.000 0.276 13 S C 0.068 174.713 174.600 0.076 0.000 1.339 13 S CA -0.753 57.516 58.200 0.116 0.000 1.039 13 S CB 0.598 63.891 63.200 0.154 0.000 0.902 13 S HN 0.870 nan 8.310 nan 0.000 0.516 14 R N 0.076 120.617 120.500 0.067 0.000 2.629 14 R HA 0.390 4.821 4.340 0.152 0.000 0.275 14 R C -3.370 172.956 176.300 0.042 0.000 1.719 14 R CA -1.785 54.342 56.100 0.044 0.000 1.472 14 R CB 0.122 30.443 30.300 0.035 0.000 1.237 14 R HN 0.334 nan 8.270 nan 0.000 0.589 15 P HA 0.015 nan 4.420 nan 0.000 0.264 15 P C 1.001 178.319 177.300 0.031 0.000 1.193 15 P CA 1.394 64.520 63.100 0.043 0.000 0.763 15 P CB 1.032 32.762 31.700 0.050 0.000 0.810 16 G N 3.622 112.439 108.800 0.029 0.000 2.347 16 G HA2 -0.336 3.715 3.960 0.152 0.000 0.247 16 G HA3 -0.336 3.715 3.960 0.152 0.000 0.247 16 G C 0.706 175.618 174.900 0.020 0.000 1.037 16 G CA -0.130 44.983 45.100 0.022 0.000 0.622 16 G HN 0.551 nan 8.290 nan 0.000 0.521 17 R N 0.877 121.391 120.500 0.022 0.000 3.039 17 R HA 0.516 4.947 4.340 0.152 0.000 0.336 17 R C 1.261 177.577 176.300 0.026 0.000 1.258 17 R CA 0.662 56.774 56.100 0.021 0.000 1.125 17 R CB 0.212 30.523 30.300 0.018 0.000 1.427 17 R HN 1.461 nan 8.270 nan 0.000 0.588 18 G N 0.675 109.492 108.800 0.029 0.000 2.584 18 G HA2 -0.243 3.809 3.960 0.152 0.000 0.229 18 G HA3 -0.243 3.809 3.960 0.152 0.000 0.229 18 G C -0.652 174.274 174.900 0.043 0.000 1.320 18 G CA -0.862 44.258 45.100 0.033 0.000 0.891 18 G HN 0.243 nan 8.290 nan 0.000 0.573 19 E N 1.891 122.121 120.200 0.050 0.000 2.404 19 E HA 0.290 4.731 4.350 0.152 0.000 0.261 19 E C -1.794 174.855 176.600 0.081 0.000 1.074 19 E CA -0.779 55.660 56.400 0.063 0.000 0.917 19 E CB 0.386 30.127 29.700 0.069 0.000 0.965 19 E HN 0.398 nan 8.360 nan 0.000 0.433 20 P HA 0.080 nan 4.420 nan 0.000 0.271 20 P C -0.110 177.286 177.300 0.159 0.000 1.218 20 P CA -0.208 62.965 63.100 0.123 0.000 0.780 20 P CB 0.520 32.305 31.700 0.142 0.000 0.901 21 R N 2.363 122.951 120.500 0.146 0.000 2.537 21 R HA 0.334 4.765 4.340 0.152 0.000 0.280 21 R C -1.137 175.323 176.300 0.267 0.000 1.058 21 R CA 0.215 56.410 56.100 0.158 0.000 1.057 21 R CB -0.554 29.799 30.300 0.090 0.000 0.973 21 R HN 0.439 nan 8.270 nan 0.000 0.438 22 F N 5.628 125.657 119.950 0.132 0.000 2.557 22 F HA 0.564 5.180 4.527 0.149 0.000 0.316 22 F C -1.437 174.490 175.800 0.210 0.000 1.141 22 F CA -0.967 57.152 58.000 0.199 0.000 0.922 22 F CB 1.155 40.327 39.000 0.287 0.000 1.194 22 F HN 0.405 nan 8.300 nan 0.000 0.443 23 I N 5.406 125.687 120.570 -0.482 0.000 2.533 23 I HA 0.741 5.002 4.170 0.152 0.000 0.290 23 I C -0.923 174.851 176.117 -0.572 0.000 1.056 23 I CA -0.928 60.133 61.300 -0.399 0.000 1.057 23 I CB 2.024 39.918 38.000 -0.177 0.000 1.240 23 I HN 0.779 nan 8.210 nan 0.000 0.423 24 A N 5.937 128.515 122.820 -0.404 0.000 2.393 24 A HA 0.909 5.321 4.320 0.152 0.000 0.306 24 A C -0.942 176.504 177.584 -0.231 0.000 1.050 24 A CA -0.600 51.212 52.037 -0.374 0.000 0.724 24 A CB 1.844 20.725 19.000 -0.198 0.000 1.248 24 A HN 0.620 nan 8.150 nan 0.000 0.424 25 V N -0.475 119.291 119.914 -0.247 0.000 2.841 25 V HA 0.991 5.202 4.120 0.152 0.000 0.310 25 V C 0.040 176.017 176.094 -0.194 0.000 1.090 25 V CA -0.049 62.134 62.300 -0.195 0.000 0.930 25 V CB 1.429 33.163 31.823 -0.149 0.000 1.014 25 V HN 1.543 nan 8.190 nan 0.000 0.425 26 G N 1.873 110.386 108.800 -0.478 0.000 2.453 26 G HA2 0.741 4.792 3.960 0.152 0.000 0.323 26 G HA3 0.741 4.792 3.960 0.152 0.000 0.323 26 G C -2.088 172.468 174.900 -0.574 0.000 1.198 26 G CA -0.775 43.852 45.100 -0.789 0.000 0.959 26 G HN 0.728 nan 8.290 nan 0.000 0.482 27 Y N -0.199 120.119 120.300 0.031 0.000 2.492 27 Y HA 0.481 5.122 4.550 0.153 0.000 0.346 27 Y C -0.237 175.970 175.900 0.513 0.000 0.997 27 Y CA -0.709 57.613 58.100 0.370 0.000 1.025 27 Y CB 2.924 41.580 38.460 0.327 0.000 1.263 27 Y HN 0.381 nan 8.280 nan 0.000 0.454 28 V N 4.686 124.995 119.914 0.658 0.000 2.370 28 V HA 0.281 4.492 4.120 0.152 0.000 0.283 28 V C -0.196 176.146 176.094 0.413 0.000 1.023 28 V CA -0.623 61.916 62.300 0.399 0.000 0.857 28 V CB 0.865 32.790 31.823 0.169 0.000 0.985 28 V HN 0.996 nan 8.190 nan 0.000 0.443 29 D N 3.363 123.964 120.400 0.335 0.000 3.771 29 D HA -0.238 4.494 4.640 0.152 0.000 0.145 29 D C 0.482 176.966 176.300 0.306 0.000 0.892 29 D CA 1.805 55.969 54.000 0.274 0.000 1.080 29 D CB -0.316 40.658 40.800 0.290 0.000 0.498 29 D HN 0.720 nan 8.370 nan 0.000 0.499 30 D N 0.812 121.414 120.400 0.337 0.000 2.525 30 D HA 0.149 4.880 4.640 0.152 0.000 0.229 30 D C -0.316 176.437 176.300 0.755 0.000 1.202 30 D CA 0.322 54.563 54.000 0.401 0.000 0.828 30 D CB 0.295 41.176 40.800 0.136 0.000 1.008 30 D HN 0.041 nan 8.370 nan 0.000 0.493 31 T N 1.020 116.014 114.554 0.733 0.000 2.772 31 T HA 0.145 4.587 4.350 0.152 0.000 0.288 31 T C 0.059 175.014 174.700 0.425 0.000 0.994 31 T CA -0.513 61.928 62.100 0.568 0.000 0.951 31 T CB 2.452 71.619 68.868 0.498 0.000 0.933 31 T HN -0.019 nan 8.240 nan 0.000 0.447 32 Q N 2.597 122.425 119.800 0.047 0.000 2.332 32 Q HA 0.226 4.658 4.340 0.152 0.000 0.263 32 Q C -0.091 175.836 176.000 -0.122 0.000 0.979 32 Q CA -0.058 55.454 55.803 -0.485 0.000 0.885 32 Q CB 0.330 28.666 28.738 -0.670 0.000 1.218 32 Q HN 0.826 nan 8.270 nan 0.000 0.405 33 F N 2.495 122.261 119.950 -0.306 0.000 2.740 33 F HA 0.299 4.917 4.527 0.152 0.000 0.304 33 F C -0.335 175.314 175.800 -0.253 0.000 1.098 33 F CA -0.413 57.361 58.000 -0.377 0.000 1.258 33 F CB 0.304 38.957 39.000 -0.579 0.000 1.061 33 F HN 0.165 nan 8.300 nan 0.000 0.598 34 V N 0.448 119.942 119.914 -0.699 0.000 3.049 34 V HA 0.837 5.048 4.120 0.152 0.000 0.309 34 V C -0.883 175.052 176.094 -0.264 0.000 1.148 34 V CA -1.256 60.839 62.300 -0.342 0.000 0.990 34 V CB 1.872 33.550 31.823 -0.242 0.000 1.039 34 V HN 0.558 nan 8.190 nan 0.000 0.430 35 R N 2.068 122.515 120.500 -0.088 0.000 2.771 35 R HA 0.859 5.290 4.340 0.152 0.000 0.274 35 R C -2.041 174.319 176.300 0.101 0.000 0.987 35 R CA -0.634 55.433 56.100 -0.056 0.000 0.908 35 R CB 2.205 32.442 30.300 -0.106 0.000 1.213 35 R HN 0.823 nan 8.270 nan 0.000 0.468 36 F N 1.471 121.384 119.950 -0.061 0.000 2.556 36 F HA 0.478 5.096 4.527 0.151 0.000 0.314 36 F C -1.496 174.283 175.800 -0.036 0.000 1.106 36 F CA -0.679 57.325 58.000 0.006 0.000 0.911 36 F CB 2.301 41.369 39.000 0.113 0.000 1.190 36 F HN 0.704 nan 8.300 nan 0.000 0.448 37 D N 2.738 122.770 120.400 -0.613 0.000 2.696 37 D HA 0.163 4.895 4.640 0.152 0.000 0.251 37 D C 0.585 176.534 176.300 -0.585 0.000 1.188 37 D CA -0.047 53.707 54.000 -0.410 0.000 0.876 37 D CB 2.193 42.847 40.800 -0.244 0.000 1.334 37 D HN 0.583 nan 8.370 nan 0.000 0.540 38 S N 2.602 118.196 115.700 -0.175 0.000 2.440 38 S HA -0.190 4.371 4.470 0.152 0.000 0.238 38 S C 0.921 175.491 174.600 -0.051 0.000 1.010 38 S CA 1.016 59.219 58.200 0.006 0.000 0.972 38 S CB 0.080 63.453 63.200 0.288 0.000 0.774 38 S HN 0.397 nan 8.310 nan 0.000 0.501 39 D N 1.650 122.004 120.400 -0.076 0.000 2.350 39 D HA 0.467 5.198 4.640 0.152 0.000 0.213 39 D C 0.859 177.107 176.300 -0.087 0.000 1.031 39 D CA 0.552 54.519 54.000 -0.055 0.000 0.861 39 D CB 0.189 40.969 40.800 -0.032 0.000 0.926 39 D HN 0.603 nan 8.370 nan 0.000 0.520 40 A N 0.282 123.012 122.820 -0.150 0.000 2.296 40 A HA 0.565 4.976 4.320 0.152 0.000 0.264 40 A C 1.603 179.119 177.584 -0.113 0.000 1.097 40 A CA 0.293 52.246 52.037 -0.140 0.000 0.811 40 A CB 0.493 19.384 19.000 -0.183 0.000 1.072 40 A HN 0.123 nan 8.150 nan 0.000 0.495 41 A N 0.342 123.111 122.820 -0.085 0.000 1.902 41 A HA -0.062 4.349 4.320 0.152 0.000 0.217 41 A C 2.432 179.986 177.584 -0.049 0.000 1.181 41 A CA 2.460 54.463 52.037 -0.056 0.000 0.623 41 A CB -1.144 17.827 19.000 -0.047 0.000 0.818 41 A HN 1.646 nan 8.150 nan 0.000 0.443 42 S N -1.938 113.723 115.700 -0.066 0.000 2.387 42 S HA -0.131 4.430 4.470 0.152 0.000 0.226 42 S C 0.853 175.460 174.600 0.012 0.000 1.026 42 S CA 1.123 59.303 58.200 -0.033 0.000 0.972 42 S CB -0.272 62.901 63.200 -0.045 0.000 0.814 42 S HN 0.543 nan 8.310 nan 0.000 0.477 43 Q N 0.598 120.388 119.800 -0.016 0.000 2.475 43 Q HA -0.133 4.299 4.340 0.152 0.000 0.280 43 Q C -0.729 175.491 176.000 0.366 0.000 1.234 43 Q CA 0.977 56.859 55.803 0.133 0.000 0.873 43 Q CB -1.517 27.316 28.738 0.158 0.000 1.256 43 Q HN 0.706 nan 8.270 nan 0.000 0.475 44 R N -0.483 120.196 120.500 0.299 0.000 2.795 44 R HA 0.558 4.989 4.340 0.152 0.000 0.275 44 R C 0.159 176.733 176.300 0.456 0.000 0.981 44 R CA -1.371 54.937 56.100 0.346 0.000 0.917 44 R CB 0.805 31.205 30.300 0.167 0.000 1.202 44 R HN 0.133 nan 8.270 nan 0.000 0.469 45 M N 1.691 121.566 119.600 0.458 0.000 2.252 45 M HA 0.059 4.630 4.480 0.152 0.000 0.348 45 M C -0.486 176.020 176.300 0.343 0.000 1.334 45 M CA 1.221 56.785 55.300 0.440 0.000 1.071 45 M CB 0.260 33.097 32.600 0.396 0.000 1.763 45 M HN 0.380 nan 8.290 nan 0.000 0.452 46 E N 6.472 126.795 120.200 0.206 0.000 2.238 46 E HA 0.501 4.942 4.350 0.152 0.000 0.267 46 E C -2.506 174.071 176.600 -0.039 0.000 0.887 46 E CA -2.145 54.220 56.400 -0.057 0.000 0.769 46 E CB 1.421 31.068 29.700 -0.088 0.000 1.187 46 E HN 0.461 nan 8.360 nan 0.000 0.416 47 P HA 0.120 nan 4.420 nan 0.000 0.271 47 P C -0.189 177.036 177.300 -0.125 0.000 1.218 47 P CA -0.225 62.827 63.100 -0.080 0.000 0.780 47 P CB 0.945 32.515 31.700 -0.216 0.000 0.901 48 R N 0.366 120.782 120.500 -0.140 0.000 2.539 48 R HA 0.446 4.878 4.340 0.152 0.000 0.342 48 R C -0.070 176.106 176.300 -0.206 0.000 0.941 48 R CA -0.211 55.788 56.100 -0.170 0.000 1.146 48 R CB 0.713 30.901 30.300 -0.186 0.000 1.541 48 R HN 0.553 nan 8.270 nan 0.000 0.525 49 A N 1.515 124.146 122.820 -0.315 0.000 2.414 49 A HA 0.612 5.024 4.320 0.152 0.000 0.306 49 A C -1.990 175.315 177.584 -0.464 0.000 1.054 49 A CA -1.305 50.450 52.037 -0.471 0.000 0.724 49 A CB 1.836 20.237 19.000 -0.999 0.000 1.267 49 A HN -0.188 nan 8.150 nan 0.000 0.418 50 P HA -0.179 nan 4.420 nan 0.000 0.216 50 P C 1.436 178.693 177.300 -0.072 0.000 1.153 50 P CA 1.753 64.785 63.100 -0.114 0.000 0.858 50 P CB -0.230 31.473 31.700 0.004 0.000 0.789 51 W N -0.191 121.121 121.300 0.020 0.000 2.392 51 W HA -0.049 4.701 4.660 0.151 0.000 0.279 51 W C 1.559 178.089 176.519 0.018 0.000 1.225 51 W CA -0.034 57.317 57.345 0.011 0.000 1.233 51 W CB -1.663 27.787 29.460 -0.016 0.000 1.122 51 W HN -0.126 nan 8.180 nan 0.000 0.561 52 I N 1.840 122.227 120.570 -0.304 0.000 2.928 52 I HA -0.116 4.145 4.170 0.152 0.000 0.266 52 I C 2.270 178.487 176.117 0.165 0.000 1.234 52 I CA 1.114 62.339 61.300 -0.126 0.000 1.483 52 I CB -0.411 37.419 38.000 -0.283 0.000 1.097 52 I HN -0.082 nan 8.210 nan 0.000 0.455 53 E N 0.172 120.442 120.200 0.117 0.000 2.209 53 E HA -0.293 4.149 4.350 0.152 0.000 0.196 53 E C 1.862 178.592 176.600 0.217 0.000 0.993 53 E CA 1.253 57.752 56.400 0.165 0.000 0.819 53 E CB -0.172 29.546 29.700 0.030 0.000 0.745 53 E HN 0.714 nan 8.360 nan 0.000 0.477 54 Q N 0.987 120.891 119.800 0.173 0.000 2.436 54 Q HA -0.036 4.396 4.340 0.152 0.000 0.209 54 Q C 0.144 176.242 176.000 0.163 0.000 0.965 54 Q CA 0.466 56.360 55.803 0.151 0.000 0.910 54 Q CB 0.092 28.903 28.738 0.123 0.000 0.980 54 Q HN 0.022 nan 8.270 nan 0.000 0.491 55 E N 1.830 122.127 120.200 0.162 0.000 2.413 55 E HA 0.146 4.587 4.350 0.152 0.000 0.263 55 E C 0.246 177.001 176.600 0.257 0.000 1.015 55 E CA 0.575 57.001 56.400 0.044 0.000 0.916 55 E CB 0.769 30.148 29.700 -0.534 0.000 0.947 55 E HN 0.380 nan 8.360 nan 0.000 0.440 56 G N 2.640 111.563 108.800 0.206 0.000 2.621 56 G HA2 0.176 4.228 3.960 0.152 0.000 0.271 56 G HA3 0.176 4.228 3.960 0.152 0.000 0.271 56 G C -1.613 173.502 174.900 0.358 0.000 1.236 56 G CA -0.912 44.347 45.100 0.264 0.000 0.958 56 G HN 0.299 nan 8.290 nan 0.000 0.512 57 P HA -0.017 nan 4.420 nan 0.000 0.220 57 P C 1.254 178.701 177.300 0.246 0.000 1.148 57 P CA 0.976 64.268 63.100 0.319 0.000 0.803 57 P CB 0.271 32.097 31.700 0.209 0.000 0.782 58 E N -1.489 118.824 120.200 0.189 0.000 2.110 58 E HA -0.205 4.236 4.350 0.152 0.000 0.193 58 E C 1.929 178.593 176.600 0.107 0.000 0.988 58 E CA 0.994 57.475 56.400 0.135 0.000 0.804 58 E CB -1.044 28.733 29.700 0.129 0.000 0.745 58 E HN 0.332 nan 8.360 nan 0.000 0.458 59 Y N -0.472 119.810 120.300 -0.030 0.000 2.089 59 Y HA -0.262 4.379 4.550 0.152 0.000 0.282 59 Y C 1.702 177.437 175.900 -0.275 0.000 1.139 59 Y CA 1.787 59.760 58.100 -0.212 0.000 1.123 59 Y CB -0.440 37.816 38.460 -0.341 0.000 0.980 59 Y HN 0.061 nan 8.280 nan 0.000 0.493 60 W N 0.970 122.423 121.300 0.255 0.000 2.335 60 W HA -0.231 4.519 4.660 0.151 0.000 0.311 60 W C 2.180 178.709 176.519 0.017 0.000 1.213 60 W CA 1.210 58.630 57.345 0.124 0.000 1.274 60 W CB -0.579 28.984 29.460 0.172 0.000 1.148 60 W HN 0.109 nan 8.180 nan 0.000 0.498 61 D N -0.598 119.927 120.400 0.209 0.000 2.117 61 D HA -0.124 4.607 4.640 0.152 0.000 0.197 61 D C 2.367 178.673 176.300 0.009 0.000 0.987 61 D CA 1.841 55.906 54.000 0.108 0.000 0.829 61 D CB -1.134 39.722 40.800 0.094 0.000 0.961 61 D HN 0.245 nan 8.370 nan 0.000 0.460 62 G N 0.773 109.534 108.800 -0.065 0.000 2.394 62 G HA2 -0.190 3.861 3.960 0.152 0.000 0.215 62 G HA3 -0.190 3.861 3.960 0.152 0.000 0.215 62 G C 1.513 176.287 174.900 -0.210 0.000 1.165 62 G CA 0.262 45.280 45.100 -0.136 0.000 0.784 62 G HN 0.100 nan 8.290 nan 0.000 0.535 63 E N 0.731 120.733 120.200 -0.330 0.000 2.110 63 E HA -0.090 4.352 4.350 0.152 0.000 0.193 63 E C 2.719 179.227 176.600 -0.154 0.000 0.988 63 E CA 1.278 57.480 56.400 -0.330 0.000 0.804 63 E CB -0.780 28.609 29.700 -0.519 0.000 0.745 63 E HN 0.324 nan 8.360 nan 0.000 0.458 64 T N 1.196 115.720 114.554 -0.050 0.000 2.674 64 T HA -0.165 4.276 4.350 0.152 0.000 0.265 64 T C 1.954 176.599 174.700 -0.091 0.000 1.039 64 T CA 1.471 63.562 62.100 -0.014 0.000 1.150 64 T CB -0.155 68.776 68.868 0.104 0.000 0.864 64 T HN 0.167 nan 8.240 nan 0.000 0.427 65 R N 1.127 121.586 120.500 -0.068 0.000 2.094 65 R HA -0.172 4.259 4.340 0.152 0.000 0.239 65 R C 2.334 178.568 176.300 -0.111 0.000 1.137 65 R CA 1.821 57.873 56.100 -0.081 0.000 0.943 65 R CB -0.123 30.138 30.300 -0.066 0.000 0.850 65 R HN 0.316 nan 8.270 nan 0.000 0.433 66 K N -0.386 119.942 120.400 -0.121 0.000 2.026 66 K HA -0.106 4.306 4.320 0.152 0.000 0.208 66 K C 1.985 178.567 176.600 -0.030 0.000 1.048 66 K CA 1.413 57.646 56.287 -0.091 0.000 0.929 66 K CB -0.293 32.124 32.500 -0.138 0.000 0.713 66 K HN 0.051 nan 8.250 nan 0.000 0.439 67 V N 1.555 121.384 119.914 -0.141 0.000 2.626 67 V HA -0.244 3.968 4.120 0.152 0.000 0.252 67 V C 1.753 177.699 176.094 -0.247 0.000 1.067 67 V CA 1.737 63.946 62.300 -0.152 0.000 1.081 67 V CB -0.182 31.515 31.823 -0.210 0.000 0.686 67 V HN 0.259 nan 8.190 nan 0.000 0.468 68 K N -0.318 119.890 120.400 -0.320 0.000 2.116 68 K HA 0.028 4.439 4.320 0.152 0.000 0.203 68 K C 2.239 178.693 176.600 -0.244 0.000 1.052 68 K CA 1.139 57.232 56.287 -0.323 0.000 0.952 68 K CB -0.329 32.042 32.500 -0.215 0.000 0.729 68 K HN 0.516 nan 8.250 nan 0.000 0.446 69 A N 0.975 123.692 122.820 -0.173 0.000 1.940 69 A HA -0.214 4.197 4.320 0.152 0.000 0.219 69 A C 1.620 179.044 177.584 -0.267 0.000 1.176 69 A CA 1.622 53.544 52.037 -0.191 0.000 0.631 69 A CB -0.691 18.206 19.000 -0.172 0.000 0.814 69 A HN 0.282 nan 8.150 nan 0.000 0.446 70 H N -0.942 117.926 119.070 -0.337 0.000 2.326 70 H HA -0.062 4.585 4.556 0.151 0.000 0.301 70 H C 2.658 177.642 175.328 -0.573 0.000 1.081 70 H CA 1.590 57.392 56.048 -0.409 0.000 1.334 70 H CB -0.268 29.350 29.762 -0.239 0.000 1.385 70 H HN 0.510 nan 8.280 nan 0.000 0.504 71 S N -0.269 114.975 115.700 -0.759 0.000 2.353 71 S HA -0.251 4.310 4.470 0.152 0.000 0.222 71 S C 2.224 176.562 174.600 -0.436 0.000 1.035 71 S CA 1.510 59.041 58.200 -1.116 0.000 1.025 71 S CB -0.183 62.411 63.200 -1.010 0.000 0.902 71 S HN 0.408 nan 8.310 nan 0.000 0.440 72 Q N 0.139 119.753 119.800 -0.310 0.000 2.096 72 Q HA -0.110 4.322 4.340 0.152 0.000 0.204 72 Q C 2.184 178.076 176.000 -0.179 0.000 0.982 72 Q CA 2.059 57.749 55.803 -0.188 0.000 0.850 72 Q CB -0.976 27.666 28.738 -0.159 0.000 0.901 72 Q HN 0.628 nan 8.270 nan 0.000 0.422 73 T N -0.390 114.006 114.554 -0.263 0.000 2.684 73 T HA -0.161 4.281 4.350 0.152 0.000 0.267 73 T C 1.480 176.069 174.700 -0.186 0.000 1.036 73 T CA 1.782 63.721 62.100 -0.269 0.000 1.148 73 T CB -0.357 68.262 68.868 -0.417 0.000 0.863 73 T HN 0.543 nan 8.240 nan 0.000 0.436 74 H N 0.044 119.092 119.070 -0.035 0.000 2.423 74 H HA 0.116 4.762 4.556 0.150 0.000 0.297 74 H C 2.585 177.940 175.328 0.044 0.000 1.075 74 H CA 0.981 57.068 56.048 0.065 0.000 1.342 74 H CB 0.086 29.929 29.762 0.135 0.000 1.395 74 H HN 0.136 nan 8.280 nan 0.000 0.530 75 R N 0.644 121.200 120.500 0.092 0.000 2.081 75 R HA -0.116 4.315 4.340 0.152 0.000 0.235 75 R C 1.893 178.207 176.300 0.024 0.000 1.131 75 R CA 1.242 57.377 56.100 0.058 0.000 0.960 75 R CB -0.173 30.134 30.300 0.013 0.000 0.856 75 R HN 0.140 nan 8.270 nan 0.000 0.436 76 V N 1.592 121.497 119.914 -0.014 0.000 2.307 76 V HA -0.236 3.975 4.120 0.152 0.000 0.245 76 V C 1.687 177.746 176.094 -0.057 0.000 1.045 76 V CA 2.063 64.337 62.300 -0.043 0.000 1.024 76 V CB -0.529 31.255 31.823 -0.066 0.000 0.651 76 V HN 0.373 nan 8.190 nan 0.000 0.449 77 D N 0.327 120.713 120.400 -0.023 0.000 2.133 77 D HA -0.214 4.518 4.640 0.152 0.000 0.192 77 D C 2.130 178.380 176.300 -0.085 0.000 1.001 77 D CA 1.462 55.438 54.000 -0.040 0.000 0.844 77 D CB -0.483 40.408 40.800 0.152 0.000 0.944 77 D HN 0.334 nan 8.370 nan 0.000 0.447 78 L N 0.503 121.742 121.223 0.027 0.000 2.021 78 L HA -0.195 4.236 4.340 0.152 0.000 0.215 78 L C 2.611 179.461 176.870 -0.034 0.000 1.074 78 L CA 1.761 56.628 54.840 0.044 0.000 0.760 78 L CB -0.791 41.345 42.059 0.129 0.000 0.889 78 L HN 0.133 nan 8.230 nan 0.000 0.433 79 G N -1.357 107.412 108.800 -0.053 0.000 2.402 79 G HA2 -0.218 3.833 3.960 0.152 0.000 0.216 79 G HA3 -0.218 3.833 3.960 0.152 0.000 0.216 79 G C 1.544 176.331 174.900 -0.187 0.000 1.162 79 G CA 1.178 46.227 45.100 -0.085 0.000 0.777 79 G HN 0.324 nan 8.290 nan 0.000 0.539 80 T N 1.541 115.928 114.554 -0.279 0.000 2.684 80 T HA -0.078 4.364 4.350 0.152 0.000 0.267 80 T C 2.429 176.691 174.700 -0.729 0.000 1.036 80 T CA 1.139 62.924 62.100 -0.525 0.000 1.148 80 T CB -0.253 68.263 68.868 -0.587 0.000 0.863 80 T HN 0.150 nan 8.240 nan 0.000 0.436 81 L N 0.505 121.375 121.223 -0.589 0.000 2.093 81 L HA 0.025 4.456 4.340 0.152 0.000 0.208 81 L C 2.850 179.582 176.870 -0.230 0.000 1.085 81 L CA 1.029 55.533 54.840 -0.560 0.000 0.755 81 L CB -0.502 40.954 42.059 -1.004 0.000 0.904 81 L HN 0.135 nan 8.230 nan 0.000 0.435 82 R N 0.514 120.908 120.500 -0.176 0.000 2.120 82 R HA -0.147 4.285 4.340 0.152 0.000 0.234 82 R C 2.127 178.415 176.300 -0.020 0.000 1.123 82 R CA 1.536 57.604 56.100 -0.053 0.000 0.975 82 R CB -0.388 29.880 30.300 -0.053 0.000 0.866 82 R HN 0.400 nan 8.270 nan 0.000 0.446 83 G N -0.326 108.416 108.800 -0.096 0.000 2.394 83 G HA2 -0.229 3.823 3.960 0.152 0.000 0.215 83 G HA3 -0.229 3.823 3.960 0.152 0.000 0.215 83 G C 0.967 175.877 174.900 0.018 0.000 1.165 83 G CA 0.248 45.313 45.100 -0.057 0.000 0.784 83 G HN 0.256 nan 8.290 nan 0.000 0.535 84 Y N 0.079 120.288 120.300 -0.152 0.000 2.165 84 Y HA -0.050 4.585 4.550 0.142 0.000 0.286 84 Y C 2.082 177.778 175.900 -0.339 0.000 1.155 84 Y CA 0.197 58.124 58.100 -0.288 0.000 1.164 84 Y CB -0.766 37.416 38.460 -0.463 0.000 0.978 84 Y HN 0.302 nan 8.280 nan 0.000 0.513 85 Y N -0.496 119.893 120.300 0.148 0.000 2.468 85 Y HA 0.140 4.773 4.550 0.137 0.000 0.268 85 Y C 0.836 176.784 175.900 0.080 0.000 1.177 85 Y CA -0.358 57.814 58.100 0.120 0.000 1.265 85 Y CB -0.711 37.851 38.460 0.169 0.000 1.103 85 Y HN 0.100 nan 8.280 nan 0.000 0.522 86 N N 1.346 120.142 118.700 0.161 0.000 2.725 86 N HA -0.237 4.594 4.740 0.152 0.000 0.251 86 N C -0.660 174.916 175.510 0.111 0.000 1.031 86 N CA 0.406 53.521 53.050 0.107 0.000 0.720 86 N CB -0.495 38.044 38.487 0.087 0.000 0.930 86 N HN 0.479 nan 8.380 nan 0.000 0.543 87 Q N -0.331 119.534 119.800 0.109 0.000 2.212 87 Q HA 0.481 4.912 4.340 0.152 0.000 0.238 87 Q C 0.435 176.489 176.000 0.090 0.000 0.955 87 Q CA -0.505 55.357 55.803 0.099 0.000 0.906 87 Q CB 1.241 30.005 28.738 0.044 0.000 1.215 87 Q HN 0.426 nan 8.270 nan 0.000 0.478 88 S N -0.274 115.496 115.700 0.118 0.000 2.645 88 S HA 0.035 4.597 4.470 0.152 0.000 0.266 88 S C 0.862 175.529 174.600 0.111 0.000 1.258 88 S CA -0.519 57.739 58.200 0.096 0.000 0.990 88 S CB 1.206 64.457 63.200 0.085 0.000 0.967 88 S HN 0.829 nan 8.310 nan 0.000 0.556 89 E N 0.917 121.166 120.200 0.081 0.000 2.274 89 E HA -0.084 4.357 4.350 0.152 0.000 0.194 89 E C 1.708 178.361 176.600 0.088 0.000 0.996 89 E CA 1.200 57.646 56.400 0.078 0.000 0.840 89 E CB -0.494 29.236 29.700 0.051 0.000 0.772 89 E HN 0.780 nan 8.360 nan 0.000 0.491 90 A N 0.944 123.811 122.820 0.079 0.000 2.067 90 A HA 0.215 4.626 4.320 0.152 0.000 0.217 90 A C 1.402 179.016 177.584 0.050 0.000 1.156 90 A CA 0.772 52.843 52.037 0.057 0.000 0.683 90 A CB -0.329 18.696 19.000 0.042 0.000 0.808 90 A HN 0.262 nan 8.150 nan 0.000 0.455 91 G N -0.733 108.113 108.800 0.077 0.000 2.451 91 G HA2 0.423 4.474 3.960 0.152 0.000 0.303 91 G HA3 0.423 4.474 3.960 0.152 0.000 0.303 91 G C -0.156 174.690 174.900 -0.090 0.000 1.166 91 G CA 0.196 45.280 45.100 -0.026 0.000 0.884 91 G HN 0.207 nan 8.290 nan 0.000 0.514 92 S N 0.152 115.720 115.700 -0.220 0.000 2.513 92 S HA 0.427 4.988 4.470 0.152 0.000 0.276 92 S C -0.352 173.957 174.600 -0.485 0.000 1.254 92 S CA -0.689 57.395 58.200 -0.194 0.000 1.053 92 S CB 0.051 63.185 63.200 -0.110 0.000 0.958 92 S HN 0.554 nan 8.310 nan 0.000 0.491 93 H N 2.195 121.278 119.070 0.021 0.000 2.747 93 H HA 0.444 5.088 4.556 0.148 0.000 0.371 93 H C -0.558 174.784 175.328 0.024 0.000 1.161 93 H CA -0.625 55.414 56.048 -0.015 0.000 1.167 93 H CB 1.933 31.732 29.762 0.062 0.000 1.732 93 H HN 0.510 nan 8.280 nan 0.000 0.544 94 T N 2.173 116.773 114.554 0.076 0.000 2.829 94 T HA 0.396 4.837 4.350 0.152 0.000 0.280 94 T C 0.099 174.886 174.700 0.145 0.000 0.999 94 T CA -0.814 61.329 62.100 0.073 0.000 0.983 94 T CB 1.367 70.234 68.868 -0.002 0.000 0.968 94 T HN 0.444 nan 8.240 nan 0.000 0.446 95 V N 1.456 121.445 119.914 0.125 0.000 2.628 95 V HA 0.754 4.966 4.120 0.152 0.000 0.306 95 V C -0.863 175.146 176.094 -0.142 0.000 1.045 95 V CA -0.933 61.388 62.300 0.034 0.000 0.905 95 V CB 1.675 33.530 31.823 0.054 0.000 0.997 95 V HN 0.864 nan 8.190 nan 0.000 0.436 96 Q N 2.483 122.158 119.800 -0.208 0.000 2.397 96 Q HA 0.700 5.131 4.340 0.152 0.000 0.275 96 Q C -1.006 174.891 176.000 -0.172 0.000 1.090 96 Q CA -0.766 54.970 55.803 -0.112 0.000 0.809 96 Q CB 3.350 32.105 28.738 0.029 0.000 1.362 96 Q HN 0.860 nan 8.270 nan 0.000 0.431 97 R N 2.268 122.820 120.500 0.086 0.000 2.564 97 R HA 0.580 5.012 4.340 0.152 0.000 0.284 97 R C -1.769 174.789 176.300 0.431 0.000 1.031 97 R CA -0.503 55.785 56.100 0.314 0.000 0.904 97 R CB 1.618 32.188 30.300 0.451 0.000 1.199 97 R HN 0.599 nan 8.270 nan 0.000 0.443 98 M N 5.325 125.168 119.600 0.406 0.000 2.326 98 M HA 0.360 4.931 4.480 0.152 0.000 0.292 98 M C -2.001 174.516 176.300 0.362 0.000 1.081 98 M CA -0.658 54.743 55.300 0.168 0.000 0.919 98 M CB 1.852 34.452 32.600 0.001 0.000 1.634 98 M HN 0.744 nan 8.290 nan 0.000 0.451 99 Y N 1.665 122.149 120.300 0.308 0.000 2.638 99 Y HA 0.978 5.618 4.550 0.149 0.000 0.339 99 Y C -0.303 175.729 175.900 0.219 0.000 1.084 99 Y CA -0.597 57.666 58.100 0.272 0.000 1.068 99 Y CB 1.049 39.510 38.460 0.001 0.000 1.294 99 Y HN 0.894 nan 8.280 nan 0.000 0.480 100 G N -0.865 108.070 108.800 0.224 0.000 2.344 100 G HA2 0.463 4.514 3.960 0.152 0.000 0.282 100 G HA3 0.463 4.514 3.960 0.152 0.000 0.282 100 G C -1.691 172.826 174.900 -0.638 0.000 1.281 100 G CA -0.399 44.723 45.100 0.037 0.000 0.877 100 G HN 1.661 nan 8.290 nan 0.000 0.494 101 c N -0.873 117.520 118.600 -0.346 0.000 2.985 101 c HA 0.858 5.519 4.570 0.152 0.000 0.314 101 c C -1.383 172.716 174.090 0.016 0.000 1.215 101 c CA -1.221 54.945 56.329 -0.272 0.000 1.414 101 c CB 1.565 44.048 42.510 -0.045 0.000 1.842 101 c HN 0.734 nan 8.230 nan 0.000 0.477 102 D N 1.182 121.619 120.400 0.061 0.000 2.198 102 D HA 0.656 5.388 4.640 0.152 0.000 0.247 102 D C -0.080 176.204 176.300 -0.028 0.000 1.010 102 D CA -0.083 53.962 54.000 0.074 0.000 0.880 102 D CB 2.102 42.958 40.800 0.093 0.000 1.209 102 D HN 0.952 nan 8.370 nan 0.000 0.451 103 V N -1.494 118.428 119.914 0.014 0.000 2.769 103 V HA 0.923 5.134 4.120 0.152 0.000 0.312 103 V C 0.644 176.769 176.094 0.050 0.000 1.061 103 V CA -0.801 61.517 62.300 0.030 0.000 0.931 103 V CB 1.460 33.320 31.823 0.061 0.000 1.010 103 V HN 0.502 nan 8.190 nan 0.000 0.433 104 G N 1.515 110.355 108.800 0.067 0.000 2.570 104 G HA2 0.345 4.397 3.960 0.152 0.000 0.276 104 G HA3 0.345 4.397 3.960 0.152 0.000 0.276 104 G C 1.039 176.045 174.900 0.176 0.000 1.346 104 G CA 0.131 45.276 45.100 0.075 0.000 1.034 104 G HN 1.665 nan 8.290 nan 0.000 0.512 105 S N -1.052 114.730 115.700 0.137 0.000 2.522 105 S HA -0.084 4.477 4.470 0.152 0.000 0.227 105 S C 1.348 176.068 174.600 0.200 0.000 0.986 105 S CA 1.348 59.664 58.200 0.193 0.000 0.929 105 S CB -0.060 63.191 63.200 0.086 0.000 0.769 105 S HN 0.619 nan 8.310 nan 0.000 0.529 106 D N -0.875 119.618 120.400 0.154 0.000 2.340 106 D HA -0.053 4.678 4.640 0.152 0.000 0.220 106 D C -0.053 176.375 176.300 0.213 0.000 1.039 106 D CA -0.229 53.822 54.000 0.085 0.000 0.866 106 D CB -0.823 40.008 40.800 0.051 0.000 0.913 106 D HN 0.419 nan 8.370 nan 0.000 0.523 107 W N 0.792 122.121 121.300 0.049 0.000 2.869 107 W HA -0.240 4.512 4.660 0.153 0.000 0.285 107 W C -0.196 176.352 176.519 0.048 0.000 1.098 107 W CA -0.553 56.823 57.345 0.052 0.000 0.571 107 W CB -2.387 27.087 29.460 0.024 0.000 2.131 107 W HN 0.080 nan 8.180 nan 0.000 1.367 108 R N 0.478 121.123 120.500 0.242 0.000 2.457 108 R HA 0.352 4.784 4.340 0.152 0.000 0.284 108 R C 0.354 176.764 176.300 0.183 0.000 1.024 108 R CA -1.116 55.097 56.100 0.188 0.000 1.025 108 R CB 0.379 30.765 30.300 0.144 0.000 1.063 108 R HN -0.125 nan 8.270 nan 0.000 0.493 109 F N 2.413 122.387 119.950 0.040 0.000 2.537 109 F HA -0.206 4.411 4.527 0.151 0.000 0.402 109 F C 0.521 176.339 175.800 0.031 0.000 1.005 109 F CA 0.536 58.547 58.000 0.019 0.000 1.203 109 F CB 0.413 39.411 39.000 -0.004 0.000 0.955 109 F HN 0.429 nan 8.300 nan 0.000 0.547 110 L N 5.828 126.647 121.223 -0.674 0.000 2.519 110 L HA 0.363 4.795 4.340 0.152 0.000 0.194 110 L C 0.334 176.608 176.870 -0.994 0.000 1.072 110 L CA 0.871 55.357 54.840 -0.589 0.000 0.845 110 L CB -0.164 41.744 42.059 -0.252 0.000 1.138 110 L HN 0.771 nan 8.230 nan 0.000 0.487 111 R N -1.416 118.484 120.500 -0.999 0.000 2.692 111 R HA 0.624 5.055 4.340 0.152 0.000 0.269 111 R C -1.198 174.964 176.300 -0.231 0.000 1.030 111 R CA -0.475 55.258 56.100 -0.612 0.000 0.882 111 R CB 0.959 31.187 30.300 -0.119 0.000 1.250 111 R HN 0.037 nan 8.270 nan 0.000 0.465 112 G N 1.407 110.276 108.800 0.114 0.000 2.571 112 G HA2 0.705 4.756 3.960 0.152 0.000 0.304 112 G HA3 0.705 4.756 3.960 0.152 0.000 0.304 112 G C -1.771 173.165 174.900 0.059 0.000 1.314 112 G CA -0.818 44.301 45.100 0.032 0.000 0.975 112 G HN 0.586 nan 8.290 nan 0.000 0.485 113 Y N -1.334 119.088 120.300 0.203 0.000 2.597 113 Y HA 0.801 5.442 4.550 0.151 0.000 0.340 113 Y C -0.775 175.340 175.900 0.359 0.000 1.097 113 Y CA -1.534 56.691 58.100 0.209 0.000 1.037 113 Y CB 1.794 40.351 38.460 0.162 0.000 1.305 113 Y HN 0.769 nan 8.280 nan 0.000 0.463 114 H N 0.933 120.256 119.070 0.421 0.000 3.222 114 H HA 0.378 5.028 4.556 0.157 0.000 0.315 114 H C -1.932 173.756 175.328 0.599 0.000 1.116 114 H CA -0.465 55.900 56.048 0.529 0.000 1.511 114 H CB 1.247 31.312 29.762 0.505 0.000 2.059 114 H HN 0.905 nan 8.280 nan 0.000 0.420 115 Q N 3.405 123.671 119.800 0.777 0.000 2.375 115 Q HA 0.334 4.766 4.340 0.152 0.000 0.271 115 Q C -1.820 174.575 176.000 0.658 0.000 1.074 115 Q CA -0.939 55.222 55.803 0.596 0.000 0.808 115 Q CB 3.219 32.211 28.738 0.423 0.000 1.327 115 Q HN 0.489 nan 8.270 nan 0.000 0.441 116 Y N 0.343 120.919 120.300 0.460 0.000 2.492 116 Y HA 0.750 5.380 4.550 0.133 0.000 0.346 116 Y C -1.477 174.662 175.900 0.398 0.000 0.997 116 Y CA -0.605 57.765 58.100 0.451 0.000 1.025 116 Y CB 1.789 40.547 38.460 0.495 0.000 1.263 116 Y HN 0.708 nan 8.280 nan 0.000 0.454 117 A N 3.948 126.952 122.820 0.307 0.000 2.454 117 A HA 0.701 5.112 4.320 0.152 0.000 0.302 117 A C -2.567 175.202 177.584 0.309 0.000 1.079 117 A CA -0.597 51.645 52.037 0.341 0.000 0.731 117 A CB 1.295 20.424 19.000 0.215 0.000 1.299 117 A HN 0.655 nan 8.150 nan 0.000 0.413 118 Y N 1.047 121.450 120.300 0.172 0.000 2.346 118 Y HA 0.432 5.046 4.550 0.107 0.000 0.332 118 Y C -0.386 175.549 175.900 0.059 0.000 0.985 118 Y CA -1.152 56.999 58.100 0.084 0.000 1.112 118 Y CB 1.132 39.616 38.460 0.039 0.000 1.170 118 Y HN 0.886 nan 8.280 nan 0.000 0.447 119 D N 4.434 124.642 120.400 -0.320 0.000 2.772 119 D HA -0.181 4.551 4.640 0.152 0.000 0.233 119 D C 1.191 177.426 176.300 -0.109 0.000 1.143 119 D CA 1.930 55.756 54.000 -0.289 0.000 0.700 119 D CB -1.175 39.341 40.800 -0.474 0.000 1.076 119 D HN 1.286 nan 8.370 nan 0.000 0.430 120 G N -0.656 108.129 108.800 -0.025 0.000 2.162 120 G HA2 -0.381 3.671 3.960 0.152 0.000 0.260 120 G HA3 -0.381 3.671 3.960 0.152 0.000 0.260 120 G C 0.336 175.264 174.900 0.047 0.000 0.976 120 G CA 0.887 45.996 45.100 0.015 0.000 0.655 120 G HN 0.548 nan 8.290 nan 0.000 0.533 121 K N 0.518 120.963 120.400 0.076 0.000 2.259 121 K HA 0.433 4.844 4.320 0.152 0.000 0.252 121 K C -0.474 176.241 176.600 0.192 0.000 0.936 121 K CA -0.968 55.384 56.287 0.107 0.000 0.810 121 K CB 0.853 33.406 32.500 0.088 0.000 1.143 121 K HN 0.034 nan 8.250 nan 0.000 0.427 122 D N 2.308 122.817 120.400 0.183 0.000 2.583 122 D HA -0.125 4.606 4.640 0.152 0.000 0.232 122 D C -0.032 176.452 176.300 0.307 0.000 1.128 122 D CA 0.850 54.988 54.000 0.230 0.000 0.859 122 D CB 0.445 41.342 40.800 0.163 0.000 1.169 122 D HN 0.488 nan 8.370 nan 0.000 0.481 123 Y N 3.048 123.493 120.300 0.241 0.000 2.583 123 Y HA 0.380 4.988 4.550 0.097 0.000 0.270 123 Y C 0.254 176.239 175.900 0.141 0.000 1.113 123 Y CA 0.117 58.355 58.100 0.229 0.000 1.307 123 Y CB 0.647 39.316 38.460 0.348 0.000 1.369 123 Y HN 0.427 nan 8.280 nan 0.000 0.506 124 I N 0.496 121.178 120.570 0.187 0.000 2.913 124 I HA 0.659 4.920 4.170 0.152 0.000 0.302 124 I C -1.883 174.474 176.117 0.401 0.000 1.246 124 I CA -1.042 60.324 61.300 0.110 0.000 1.010 124 I CB 2.178 40.055 38.000 -0.205 0.000 1.259 124 I HN 0.162 nan 8.210 nan 0.000 0.434 125 A N 5.599 128.701 122.820 0.470 0.000 2.547 125 A HA 0.626 5.037 4.320 0.152 0.000 0.297 125 A C -2.009 175.757 177.584 0.303 0.000 1.056 125 A CA -0.475 51.832 52.037 0.451 0.000 0.688 125 A CB 1.637 20.805 19.000 0.280 0.000 1.282 125 A HN 0.608 nan 8.150 nan 0.000 0.400 126 L N 1.823 123.037 121.223 -0.016 0.000 2.331 126 L HA 0.437 4.868 4.340 0.152 0.000 0.278 126 L C 0.401 177.152 176.870 -0.198 0.000 1.106 126 L CA 0.250 54.745 54.840 -0.575 0.000 0.824 126 L CB 0.455 42.059 42.059 -0.759 0.000 1.142 126 L HN 0.716 nan 8.230 nan 0.000 0.443 127 K N 3.500 123.776 120.400 -0.206 0.000 2.120 127 K HA 0.139 4.551 4.320 0.152 0.000 0.245 127 K C 0.826 177.403 176.600 -0.039 0.000 1.024 127 K CA -0.615 55.630 56.287 -0.069 0.000 0.906 127 K CB 0.503 32.977 32.500 -0.044 0.000 1.051 127 K HN 0.569 nan 8.250 nan 0.000 0.491 128 E N 1.512 121.721 120.200 0.014 0.000 2.204 128 E HA -0.194 4.247 4.350 0.152 0.000 0.195 128 E C 1.168 177.804 176.600 0.060 0.000 0.990 128 E CA 1.383 57.814 56.400 0.051 0.000 0.821 128 E CB -0.117 29.609 29.700 0.043 0.000 0.750 128 E HN 0.611 nan 8.360 nan 0.000 0.477 129 D N 0.532 120.946 120.400 0.024 0.000 2.378 129 D HA -0.159 4.572 4.640 0.152 0.000 0.222 129 D C 1.111 177.412 176.300 0.002 0.000 0.980 129 D CA 0.180 54.194 54.000 0.023 0.000 0.907 129 D CB -0.483 40.324 40.800 0.011 0.000 0.899 129 D HN 0.177 nan 8.370 nan 0.000 0.527 130 L N -1.807 119.396 121.223 -0.033 0.000 4.179 130 L HA -0.303 4.128 4.340 0.152 0.000 0.418 130 L C 1.519 178.330 176.870 -0.098 0.000 1.168 130 L CA 0.681 55.476 54.840 -0.074 0.000 0.972 130 L CB -1.596 40.453 42.059 -0.015 0.000 2.005 130 L HN 0.230 nan 8.230 nan 0.000 0.935 131 R N -0.204 120.230 120.500 -0.111 0.000 2.562 131 R HA 0.135 4.566 4.340 0.152 0.000 0.191 131 R C 0.795 177.065 176.300 -0.050 0.000 0.835 131 R CA 0.767 56.845 56.100 -0.037 0.000 1.036 131 R CB 0.653 30.959 30.300 0.010 0.000 1.437 131 R HN 0.376 nan 8.270 nan 0.000 0.654 132 S N -0.309 115.331 115.700 -0.100 0.000 2.508 132 S HA 0.394 4.956 4.470 0.152 0.000 0.284 132 S C -0.960 173.551 174.600 -0.148 0.000 1.192 132 S CA -0.818 57.364 58.200 -0.030 0.000 1.070 132 S CB 0.722 63.936 63.200 0.023 0.000 1.004 132 S HN 0.198 nan 8.310 nan 0.000 0.493 133 W N 1.273 122.606 121.300 0.056 0.000 2.496 133 W HA 0.461 5.207 4.660 0.144 0.000 0.327 133 W C -0.043 176.474 176.519 -0.002 0.000 1.086 133 W CA -0.639 56.731 57.345 0.041 0.000 1.222 133 W CB 1.399 30.870 29.460 0.019 0.000 1.304 133 W HN 0.538 nan 8.180 nan 0.000 0.547 134 T N 2.789 117.475 114.554 0.220 0.000 2.733 134 T HA 0.604 5.045 4.350 0.152 0.000 0.294 134 T C -0.133 174.616 174.700 0.081 0.000 0.956 134 T CA -0.468 61.700 62.100 0.114 0.000 0.987 134 T CB 0.594 69.517 68.868 0.092 0.000 0.920 134 T HN 0.482 nan 8.240 nan 0.000 0.470 135 A N 2.300 125.112 122.820 -0.013 0.000 2.304 135 A HA 0.776 5.187 4.320 0.152 0.000 0.323 135 A C 1.330 178.839 177.584 -0.124 0.000 1.195 135 A CA -0.597 51.354 52.037 -0.143 0.000 0.826 135 A CB 0.642 19.494 19.000 -0.246 0.000 1.184 135 A HN 0.912 nan 8.150 nan 0.000 0.496 136 A N 2.259 124.988 122.820 -0.153 0.000 1.877 136 A HA 0.189 4.601 4.320 0.152 0.000 0.216 136 A C 0.856 178.411 177.584 -0.049 0.000 1.186 136 A CA 2.188 54.190 52.037 -0.059 0.000 0.620 136 A CB -0.430 18.573 19.000 0.005 0.000 0.822 136 A HN 0.950 nan 8.150 nan 0.000 0.443 137 D N -4.716 115.624 120.400 -0.101 0.000 3.009 137 D HA 0.333 5.064 4.640 0.152 0.000 0.318 137 D C 0.633 176.844 176.300 -0.148 0.000 1.273 137 D CA -0.645 53.319 54.000 -0.060 0.000 1.001 137 D CB -0.260 40.572 40.800 0.053 0.000 1.411 137 D HN -0.144 nan 8.370 nan 0.000 0.577 138 M N -0.036 119.483 119.600 -0.136 0.000 2.132 138 M HA 0.105 4.677 4.480 0.152 0.000 0.263 138 M C 2.068 178.170 176.300 -0.330 0.000 1.065 138 M CA 1.763 56.944 55.300 -0.198 0.000 1.122 138 M CB -1.475 31.034 32.600 -0.151 0.000 1.365 138 M HN 0.672 nan 8.290 nan 0.000 0.411 139 A N 0.322 122.913 122.820 -0.382 0.000 1.883 139 A HA -0.093 4.319 4.320 0.152 0.000 0.217 139 A C 2.354 179.626 177.584 -0.520 0.000 1.186 139 A CA 2.400 54.084 52.037 -0.589 0.000 0.624 139 A CB -1.027 17.618 19.000 -0.591 0.000 0.822 139 A HN 0.491 nan 8.150 nan 0.000 0.444 140 A N -1.135 121.366 122.820 -0.532 0.000 2.067 140 A HA -0.127 4.284 4.320 0.152 0.000 0.219 140 A C 2.054 179.254 177.584 -0.639 0.000 1.158 140 A CA 1.353 52.873 52.037 -0.862 0.000 0.661 140 A CB -0.402 17.896 19.000 -1.170 0.000 0.801 140 A HN 0.632 nan 8.150 nan 0.000 0.452 141 Q N -0.571 118.923 119.800 -0.511 0.000 2.119 141 Q HA -0.115 4.317 4.340 0.152 0.000 0.201 141 Q C 2.038 177.606 176.000 -0.719 0.000 0.972 141 Q CA 1.809 57.278 55.803 -0.557 0.000 0.847 141 Q CB -0.663 27.837 28.738 -0.396 0.000 0.903 141 Q HN 0.678 nan 8.270 nan 0.000 0.433 142 T N 1.120 115.363 114.554 -0.518 0.000 2.684 142 T HA -0.142 4.299 4.350 0.152 0.000 0.267 142 T C 1.998 176.461 174.700 -0.395 0.000 1.036 142 T CA 1.918 63.789 62.100 -0.383 0.000 1.148 142 T CB -0.447 68.141 68.868 -0.467 0.000 0.863 142 T HN 0.330 nan 8.240 nan 0.000 0.436 143 T N 1.721 115.968 114.554 -0.511 0.000 2.684 143 T HA -0.119 4.323 4.350 0.152 0.000 0.267 143 T C 1.947 176.108 174.700 -0.899 0.000 1.036 143 T CA 1.482 63.139 62.100 -0.739 0.000 1.148 143 T CB -0.252 68.129 68.868 -0.811 0.000 0.863 143 T HN 0.447 nan 8.240 nan 0.000 0.436 144 K N 0.182 120.122 120.400 -0.766 0.000 2.044 144 K HA -0.251 4.160 4.320 0.152 0.000 0.210 144 K C 2.245 178.657 176.600 -0.313 0.000 1.049 144 K CA 1.719 57.649 56.287 -0.595 0.000 0.927 144 K CB -0.187 32.041 32.500 -0.455 0.000 0.713 144 K HN 0.416 nan 8.250 nan 0.000 0.443 145 H N 0.725 119.678 119.070 -0.194 0.000 2.321 145 H HA -0.078 4.574 4.556 0.161 0.000 0.300 145 H C 2.050 177.344 175.328 -0.058 0.000 1.087 145 H CA 1.515 57.506 56.048 -0.095 0.000 1.319 145 H CB -0.225 29.478 29.762 -0.098 0.000 1.379 145 H HN 0.270 nan 8.280 nan 0.000 0.501 146 K N -0.187 120.226 120.400 0.021 0.000 2.020 146 K HA -0.197 4.214 4.320 0.152 0.000 0.212 146 K C 2.053 178.769 176.600 0.194 0.000 1.050 146 K CA 1.642 57.971 56.287 0.071 0.000 0.929 146 K CB -0.154 32.370 32.500 0.040 0.000 0.714 146 K HN 0.280 nan 8.250 nan 0.000 0.443 147 W N 1.624 122.797 121.300 -0.211 0.000 2.678 147 W HA -0.027 4.734 4.660 0.169 0.000 0.256 147 W C 1.530 178.046 176.519 -0.005 0.000 1.280 147 W CA 0.594 57.797 57.345 -0.235 0.000 1.345 147 W CB -0.282 28.772 29.460 -0.677 0.000 1.118 147 W HN 0.322 nan 8.180 nan 0.000 0.629 148 E N 0.046 120.397 120.200 0.251 0.000 2.479 148 E HA 0.330 4.771 4.350 0.152 0.000 0.193 148 E C 0.836 177.559 176.600 0.205 0.000 1.049 148 E CA 0.032 56.618 56.400 0.310 0.000 0.870 148 E CB -0.134 29.765 29.700 0.333 0.000 0.944 148 E HN -0.087 nan 8.360 nan 0.000 0.492 149 A N 3.231 126.150 122.820 0.165 0.000 2.546 149 A HA 0.103 4.514 4.320 0.152 0.000 0.243 149 A C -1.259 176.403 177.584 0.131 0.000 1.063 149 A CA -1.075 51.036 52.037 0.124 0.000 0.757 149 A CB 0.172 19.234 19.000 0.103 0.000 0.991 149 A HN 0.139 nan 8.150 nan 0.000 0.503 150 P HA -0.210 nan 4.420 nan 0.000 0.218 150 P C 1.026 178.379 177.300 0.089 0.000 1.146 150 P CA 1.831 64.987 63.100 0.094 0.000 0.813 150 P CB 0.030 31.774 31.700 0.073 0.000 0.778 151 H N -0.324 118.762 119.070 0.027 0.000 2.363 151 H HA -0.037 4.610 4.556 0.151 0.000 0.301 151 H C 1.800 177.131 175.328 0.005 0.000 1.074 151 H CA 1.336 57.389 56.048 0.009 0.000 1.354 151 H CB -0.351 29.409 29.762 -0.002 0.000 1.397 151 H HN -0.206 nan 8.280 nan 0.000 0.516 152 V N 0.350 120.353 119.914 0.149 0.000 2.379 152 V HA -0.169 4.043 4.120 0.152 0.000 0.245 152 V C 2.637 178.764 176.094 0.054 0.000 1.044 152 V CA 1.430 63.776 62.300 0.077 0.000 1.036 152 V CB -1.001 30.864 31.823 0.071 0.000 0.664 152 V HN 0.640 nan 8.190 nan 0.000 0.453 153 A N 0.173 123.060 122.820 0.111 0.000 1.908 153 A HA -0.269 4.142 4.320 0.152 0.000 0.218 153 A C 2.184 179.803 177.584 0.057 0.000 1.181 153 A CA 2.157 54.281 52.037 0.145 0.000 0.627 153 A CB -0.507 18.597 19.000 0.173 0.000 0.818 153 A HN 0.556 nan 8.150 nan 0.000 0.445 154 E N 0.269 120.466 120.200 -0.004 0.000 2.077 154 E HA -0.209 4.232 4.350 0.152 0.000 0.193 154 E C 2.076 178.628 176.600 -0.079 0.000 0.989 154 E CA 1.891 58.255 56.400 -0.060 0.000 0.800 154 E CB -0.419 29.214 29.700 -0.111 0.000 0.746 154 E HN 0.729 nan 8.360 nan 0.000 0.452 155 Q N -0.456 119.284 119.800 -0.100 0.000 2.084 155 Q HA -0.142 4.289 4.340 0.152 0.000 0.202 155 Q C 2.156 178.131 176.000 -0.042 0.000 0.978 155 Q CA 1.429 57.179 55.803 -0.089 0.000 0.844 155 Q CB -0.251 28.426 28.738 -0.101 0.000 0.898 155 Q HN 0.274 nan 8.270 nan 0.000 0.426 156 L N 0.968 122.179 121.223 -0.020 0.000 2.027 156 L HA -0.162 4.270 4.340 0.152 0.000 0.206 156 L C 2.358 179.252 176.870 0.041 0.000 1.074 156 L CA 1.747 56.602 54.840 0.026 0.000 0.745 156 L CB -0.499 41.622 42.059 0.103 0.000 0.898 156 L HN 0.094 nan 8.230 nan 0.000 0.433 157 R N -0.339 120.165 120.500 0.007 0.000 2.080 157 R HA -0.192 4.240 4.340 0.152 0.000 0.236 157 R C 2.055 178.307 176.300 -0.080 0.000 1.137 157 R CA 1.757 57.831 56.100 -0.042 0.000 0.943 157 R CB -0.547 29.724 30.300 -0.048 0.000 0.846 157 R HN 0.497 nan 8.270 nan 0.000 0.431 158 A N -0.158 122.628 122.820 -0.057 0.000 1.972 158 A HA -0.204 4.207 4.320 0.152 0.000 0.219 158 A C 1.979 179.545 177.584 -0.031 0.000 1.169 158 A CA 1.238 53.239 52.037 -0.061 0.000 0.635 158 A CB -0.721 18.250 19.000 -0.047 0.000 0.810 158 A HN 0.615 nan 8.150 nan 0.000 0.446 159 Y N 0.401 120.631 120.300 -0.117 0.000 2.133 159 Y HA -0.105 4.535 4.550 0.151 0.000 0.287 159 Y C 1.888 177.731 175.900 -0.094 0.000 1.134 159 Y CA 1.921 59.952 58.100 -0.116 0.000 1.133 159 Y CB -0.318 38.034 38.460 -0.180 0.000 0.987 159 Y HN 0.197 nan 8.280 nan 0.000 0.502 160 L N -0.257 120.827 121.223 -0.232 0.000 2.179 160 L HA -0.090 4.341 4.340 0.152 0.000 0.208 160 L C 2.338 179.048 176.870 -0.267 0.000 1.096 160 L CA 1.594 56.267 54.840 -0.279 0.000 0.779 160 L CB -0.331 41.690 42.059 -0.063 0.000 0.922 160 L HN 0.241 nan 8.230 nan 0.000 0.443 161 E N -0.722 119.249 120.200 -0.381 0.000 2.400 161 E HA 0.001 4.442 4.350 0.152 0.000 0.195 161 E C 1.653 178.004 176.600 -0.416 0.000 1.012 161 E CA 0.531 56.505 56.400 -0.710 0.000 0.875 161 E CB 0.406 29.654 29.700 -0.753 0.000 0.859 161 E HN 0.422 nan 8.360 nan 0.000 0.498 162 G N -0.568 108.078 108.800 -0.257 0.000 2.531 162 G HA2 -0.066 3.986 3.960 0.152 0.000 0.210 162 G HA3 -0.066 3.986 3.960 0.152 0.000 0.210 162 G C 1.358 176.201 174.900 -0.095 0.000 1.547 162 G CA 0.529 45.541 45.100 -0.147 0.000 0.740 162 G HN 0.123 nan 8.290 nan 0.000 0.611 163 T N 0.734 115.243 114.554 -0.076 0.000 2.684 163 T HA -0.231 4.210 4.350 0.152 0.000 0.267 163 T C 2.314 177.012 174.700 -0.004 0.000 1.036 163 T CA 1.561 63.691 62.100 0.050 0.000 1.148 163 T CB -0.686 68.242 68.868 0.101 0.000 0.863 163 T HN 0.367 nan 8.240 nan 0.000 0.436 164 c N 1.256 119.613 118.600 -0.406 0.000 2.413 164 c HA -0.073 4.588 4.570 0.152 0.000 0.277 164 c C 2.771 176.805 174.090 -0.093 0.000 1.228 164 c CA 0.672 56.769 56.329 -0.387 0.000 1.731 164 c CB -1.301 40.794 42.510 -0.692 0.000 2.042 164 c HN 0.390 nan 8.230 nan 0.000 0.468 165 V N 1.002 120.865 119.914 -0.085 0.000 2.287 165 V HA -0.241 3.970 4.120 0.152 0.000 0.248 165 V C 2.491 178.556 176.094 -0.049 0.000 1.053 165 V CA 2.581 64.867 62.300 -0.022 0.000 1.027 165 V CB -0.842 31.000 31.823 0.032 0.000 0.646 165 V HN 0.622 nan 8.190 nan 0.000 0.447 166 E N -1.354 118.826 120.200 -0.034 0.000 2.077 166 E HA -0.253 4.189 4.350 0.152 0.000 0.193 166 E C 2.048 178.493 176.600 -0.258 0.000 0.989 166 E CA 1.759 58.093 56.400 -0.110 0.000 0.800 166 E CB -0.215 29.433 29.700 -0.086 0.000 0.746 166 E HN 0.733 nan 8.360 nan 0.000 0.452 167 W N 0.663 121.811 121.300 -0.253 0.000 2.453 167 W HA -0.042 4.709 4.660 0.153 0.000 0.289 167 W C 2.126 178.191 176.519 -0.757 0.000 1.215 167 W CA 0.101 57.154 57.345 -0.486 0.000 1.297 167 W CB -0.536 28.699 29.460 -0.375 0.000 1.113 167 W HN 0.106 nan 8.180 nan 0.000 0.551 168 L N 1.294 122.370 121.223 -0.246 0.000 2.012 168 L HA -0.196 4.236 4.340 0.152 0.000 0.210 168 L C 2.326 178.953 176.870 -0.404 0.000 1.073 168 L CA 1.980 56.675 54.840 -0.242 0.000 0.748 168 L CB -0.882 41.099 42.059 -0.130 0.000 0.891 168 L HN -0.059 nan 8.230 nan 0.000 0.431 169 R N -0.826 119.436 120.500 -0.397 0.000 2.083 169 R HA -0.186 4.245 4.340 0.152 0.000 0.237 169 R C 2.481 178.588 176.300 -0.322 0.000 1.137 169 R CA 1.665 57.502 56.100 -0.438 0.000 0.951 169 R CB -0.547 29.666 30.300 -0.145 0.000 0.851 169 R HN 0.412 nan 8.270 nan 0.000 0.434 170 R N 0.213 120.510 120.500 -0.340 0.000 2.096 170 R HA -0.210 4.221 4.340 0.152 0.000 0.240 170 R C 1.923 178.122 176.300 -0.168 0.000 1.139 170 R CA 1.794 57.710 56.100 -0.307 0.000 0.952 170 R CB -0.263 29.715 30.300 -0.538 0.000 0.854 170 R HN 0.228 nan 8.270 nan 0.000 0.436 171 Y N 0.909 121.065 120.300 -0.241 0.000 2.181 171 Y HA -0.150 4.491 4.550 0.151 0.000 0.288 171 Y C 2.306 177.826 175.900 -0.634 0.000 1.146 171 Y CA 0.746 58.622 58.100 -0.374 0.000 1.164 171 Y CB -0.826 37.400 38.460 -0.392 0.000 0.982 171 Y HN 0.054 nan 8.280 nan 0.000 0.515 172 L N -0.187 120.771 121.223 -0.441 0.000 2.042 172 L HA -0.252 4.179 4.340 0.152 0.000 0.210 172 L C 2.270 178.987 176.870 -0.255 0.000 1.076 172 L CA 1.691 56.211 54.840 -0.534 0.000 0.749 172 L CB -0.553 40.928 42.059 -0.962 0.000 0.893 172 L HN 0.247 nan 8.230 nan 0.000 0.432 173 E N -0.075 120.060 120.200 -0.108 0.000 2.028 173 E HA -0.187 4.254 4.350 0.152 0.000 0.191 173 E C 1.934 178.501 176.600 -0.055 0.000 0.988 173 E CA 1.310 57.717 56.400 0.011 0.000 0.799 173 E CB -0.100 29.628 29.700 0.046 0.000 0.755 173 E HN 0.426 nan 8.360 nan 0.000 0.447 174 N N -0.066 118.590 118.700 -0.073 0.000 2.244 174 N HA -0.064 4.767 4.740 0.152 0.000 0.183 174 N C 1.191 176.672 175.510 -0.048 0.000 1.016 174 N CA 1.225 54.271 53.050 -0.006 0.000 0.866 174 N CB -0.048 38.503 38.487 0.107 0.000 0.980 174 N HN 0.156 nan 8.380 nan 0.000 0.430 175 G N -0.083 108.515 108.800 -0.337 0.000 3.936 175 G HA2 0.046 4.098 3.960 0.152 0.000 0.296 175 G HA3 0.046 4.098 3.960 0.152 0.000 0.296 175 G C 1.038 175.690 174.900 -0.412 0.000 1.121 175 G CA -0.411 44.324 45.100 -0.607 0.000 0.899 175 G HN 0.118 nan 8.290 nan 0.000 0.542 176 K N 0.500 120.784 120.400 -0.194 0.000 2.077 176 K HA -0.224 4.187 4.320 0.152 0.000 0.213 176 K C 1.971 178.534 176.600 -0.061 0.000 1.051 176 K CA 1.889 58.120 56.287 -0.093 0.000 0.929 176 K CB -0.028 32.459 32.500 -0.022 0.000 0.715 176 K HN 0.433 nan 8.250 nan 0.000 0.451 177 E N -0.998 119.178 120.200 -0.040 0.000 2.150 177 E HA -0.118 4.324 4.350 0.152 0.000 0.193 177 E C 1.464 178.051 176.600 -0.022 0.000 0.985 177 E CA 1.394 57.788 56.400 -0.009 0.000 0.814 177 E CB 0.222 29.929 29.700 0.012 0.000 0.752 177 E HN 0.375 nan 8.360 nan 0.000 0.466 178 T N 0.308 114.832 114.554 -0.050 0.000 2.901 178 T HA 0.044 4.486 4.350 0.152 0.000 0.252 178 T C 1.789 176.416 174.700 -0.122 0.000 1.035 178 T CA 0.533 62.593 62.100 -0.068 0.000 1.142 178 T CB 0.093 68.987 68.868 0.043 0.000 0.869 178 T HN 0.087 nan 8.240 nan 0.000 0.442 179 L N 0.307 121.441 121.223 -0.148 0.000 2.298 179 L HA 0.216 4.647 4.340 0.152 0.000 0.209 179 L C 1.461 178.364 176.870 0.055 0.000 1.084 179 L CA 0.636 55.424 54.840 -0.088 0.000 0.816 179 L CB -0.161 41.705 42.059 -0.321 0.000 0.967 179 L HN 0.123 nan 8.230 nan 0.000 0.460 180 Q N 1.826 121.644 119.800 0.028 0.000 2.894 180 Q HA 0.139 4.571 4.340 0.152 0.000 0.358 180 Q C -0.238 175.865 176.000 0.173 0.000 1.155 180 Q CA -0.136 55.758 55.803 0.152 0.000 0.960 180 Q CB 0.112 28.932 28.738 0.137 0.000 1.428 180 Q HN 0.359 nan 8.270 nan 0.000 0.437 181 R N -1.430 119.196 120.500 0.210 0.000 2.795 181 R HA 0.641 5.073 4.340 0.152 0.000 0.275 181 R C -1.177 175.313 176.300 0.316 0.000 0.981 181 R CA -0.575 55.642 56.100 0.196 0.000 0.917 181 R CB 1.720 32.083 30.300 0.105 0.000 1.202 181 R HN -0.174 nan 8.270 nan 0.000 0.469 182 T N 1.652 116.366 114.554 0.266 0.000 2.881 182 T HA 0.276 4.717 4.350 0.152 0.000 0.291 182 T C -1.542 173.329 174.700 0.284 0.000 0.990 182 T CA -0.713 61.575 62.100 0.314 0.000 0.976 182 T CB 1.332 70.338 68.868 0.231 0.000 0.970 182 T HN 0.478 nan 8.240 nan 0.000 0.438 183 D N 2.617 123.229 120.400 0.355 0.000 2.381 183 D HA 0.518 5.249 4.640 0.152 0.000 0.235 183 D C 0.014 176.438 176.300 0.207 0.000 1.068 183 D CA -0.340 53.812 54.000 0.254 0.000 0.832 183 D CB 1.521 42.471 40.800 0.250 0.000 1.101 183 D HN 0.675 nan 8.370 nan 0.000 0.515 184 A N 4.160 127.056 122.820 0.126 0.000 2.477 184 A HA 0.386 4.797 4.320 0.152 0.000 0.246 184 A C -2.037 175.539 177.584 -0.013 0.000 1.078 184 A CA -0.898 51.154 52.037 0.025 0.000 0.770 184 A CB -0.151 18.885 19.000 0.059 0.000 1.011 184 A HN 0.324 nan 8.150 nan 0.000 0.494 185 P HA 0.085 nan 4.420 nan 0.000 0.268 185 P C -0.791 176.548 177.300 0.065 0.000 1.204 185 P CA 0.160 63.271 63.100 0.018 0.000 0.768 185 P CB 0.469 32.047 31.700 -0.203 0.000 0.842 186 K N 2.037 122.519 120.400 0.136 0.000 2.276 186 K HA 0.316 4.728 4.320 0.152 0.000 0.285 186 K C 0.632 177.336 176.600 0.173 0.000 1.062 186 K CA -0.199 56.158 56.287 0.117 0.000 0.918 186 K CB 0.610 33.172 32.500 0.103 0.000 1.055 186 K HN 0.518 nan 8.250 nan 0.000 0.477 187 T N 0.376 115.013 114.554 0.138 0.000 2.912 187 T HA 0.500 4.941 4.350 0.152 0.000 0.288 187 T C -0.413 174.423 174.700 0.226 0.000 1.030 187 T CA -0.828 61.374 62.100 0.169 0.000 1.020 187 T CB 1.592 70.491 68.868 0.053 0.000 1.056 187 T HN 0.795 nan 8.240 nan 0.000 0.480 188 H N 0.615 119.751 119.070 0.110 0.000 2.967 188 H HA 0.554 5.202 4.556 0.152 0.000 0.318 188 H C -1.970 173.473 175.328 0.191 0.000 1.375 188 H CA -1.291 54.800 56.048 0.072 0.000 1.132 188 H CB 1.213 30.983 29.762 0.013 0.000 1.848 188 H HN 0.678 nan 8.280 nan 0.000 0.524 189 M N 1.447 121.108 119.600 0.102 0.000 2.602 189 M HA 0.439 5.010 4.480 0.152 0.000 0.312 189 M C -0.396 176.130 176.300 0.376 0.000 1.181 189 M CA -0.673 54.758 55.300 0.218 0.000 0.910 189 M CB 2.560 35.297 32.600 0.229 0.000 1.723 189 M HN 0.867 nan 8.290 nan 0.000 0.459 190 T N -2.482 112.371 114.554 0.498 0.000 2.916 190 T HA 0.543 4.984 4.350 0.152 0.000 0.292 190 T C -1.159 173.824 174.700 0.472 0.000 1.064 190 T CA -0.750 61.641 62.100 0.485 0.000 1.011 190 T CB 1.885 71.007 68.868 0.423 0.000 1.152 190 T HN 0.753 nan 8.240 nan 0.000 0.510 191 H N 0.715 119.851 119.070 0.109 0.000 2.667 191 H HA 0.384 5.031 4.556 0.152 0.000 0.353 191 H C -1.479 173.617 175.328 -0.387 0.000 1.072 191 H CA -0.505 55.449 56.048 -0.156 0.000 1.214 191 H CB 1.441 30.965 29.762 -0.397 0.000 1.600 191 H HN 0.769 nan 8.280 nan 0.000 0.527 192 H N 2.613 121.401 119.070 -0.470 0.000 2.877 192 H HA 0.306 4.953 4.556 0.152 0.000 0.347 192 H C -0.644 174.417 175.328 -0.446 0.000 1.042 192 H CA -0.518 55.340 56.048 -0.316 0.000 1.276 192 H CB 1.994 31.653 29.762 -0.173 0.000 1.681 192 H HN 0.732 nan 8.280 nan 0.000 0.521 193 A N 2.795 125.496 122.820 -0.198 0.000 2.451 193 A HA 0.249 4.661 4.320 0.152 0.000 0.266 193 A C 1.428 178.929 177.584 -0.138 0.000 1.119 193 A CA -0.210 51.716 52.037 -0.185 0.000 0.786 193 A CB -0.073 18.870 19.000 -0.094 0.000 1.061 193 A HN 0.580 nan 8.150 nan 0.000 0.503 194 V N 1.106 120.911 119.914 -0.181 0.000 3.174 194 V HA 0.203 4.414 4.120 0.152 0.000 0.254 194 V C 0.776 176.763 176.094 -0.178 0.000 1.120 194 V CA 1.311 63.518 62.300 -0.156 0.000 1.114 194 V CB -1.502 30.230 31.823 -0.152 0.000 0.756 194 V HN 1.117 nan 8.190 nan 0.000 0.467 195 S N 0.255 115.802 115.700 -0.255 0.000 2.790 195 S HA 0.315 4.876 4.470 0.152 0.000 0.292 195 S C 0.034 174.466 174.600 -0.279 0.000 1.197 195 S CA 0.049 58.062 58.200 -0.313 0.000 0.851 195 S CB 1.124 63.970 63.200 -0.591 0.000 1.217 195 S HN 0.449 nan 8.310 nan 0.000 0.526 196 D N -0.005 120.267 120.400 -0.214 0.000 2.328 196 D HA -0.029 4.702 4.640 0.152 0.000 0.226 196 D C 0.869 177.152 176.300 -0.029 0.000 1.066 196 D CA 0.425 54.378 54.000 -0.079 0.000 0.861 196 D CB -0.458 40.346 40.800 0.008 0.000 0.912 196 D HN 0.834 nan 8.370 nan 0.000 0.521 197 H N -1.398 117.653 119.070 -0.032 0.000 3.233 197 H HA 0.425 5.072 4.556 0.152 0.000 0.263 197 H C -0.233 175.066 175.328 -0.049 0.000 1.168 197 H CA -0.356 55.673 56.048 -0.032 0.000 1.159 197 H CB 0.884 30.630 29.762 -0.025 0.000 1.593 197 H HN 0.030 nan 8.280 nan 0.000 0.580 198 E N 0.833 120.850 120.200 -0.305 0.000 2.356 198 E HA 0.717 5.158 4.350 0.152 0.000 0.275 198 E C -1.417 175.035 176.600 -0.248 0.000 0.904 198 E CA -1.042 55.229 56.400 -0.215 0.000 0.757 198 E CB 3.073 32.659 29.700 -0.190 0.000 1.232 198 E HN 0.365 nan 8.360 nan 0.000 0.442 199 A N 1.410 124.067 122.820 -0.272 0.000 2.449 199 A HA 0.585 4.996 4.320 0.152 0.000 0.302 199 A C -0.743 176.596 177.584 -0.408 0.000 1.048 199 A CA -0.654 51.142 52.037 -0.402 0.000 0.708 199 A CB 1.765 20.432 19.000 -0.555 0.000 1.274 199 A HN 0.421 nan 8.150 nan 0.000 0.410 200 T N 2.962 117.286 114.554 -0.384 0.000 2.749 200 T HA 0.474 4.915 4.350 0.152 0.000 0.295 200 T C -0.178 174.326 174.700 -0.327 0.000 0.936 200 T CA 0.166 62.078 62.100 -0.313 0.000 1.060 200 T CB -0.082 68.664 68.868 -0.203 0.000 0.904 200 T HN 0.413 nan 8.240 nan 0.000 0.500 201 L N 4.075 125.083 121.223 -0.359 0.000 2.282 201 L HA 0.579 5.010 4.340 0.152 0.000 0.288 201 L C 0.428 177.306 176.870 0.013 0.000 1.033 201 L CA -0.708 54.020 54.840 -0.186 0.000 0.807 201 L CB 1.403 43.231 42.059 -0.384 0.000 1.209 201 L HN 0.436 nan 8.230 nan 0.000 0.423 202 R N 2.799 123.454 120.500 0.258 0.000 2.476 202 R HA 0.379 4.810 4.340 0.152 0.000 0.305 202 R C -1.379 175.115 176.300 0.323 0.000 0.965 202 R CA -0.463 55.762 56.100 0.208 0.000 0.867 202 R CB 1.742 31.934 30.300 -0.181 0.000 1.176 202 R HN 0.670 nan 8.270 nan 0.000 0.447 203 c N 6.379 125.185 118.600 0.343 0.000 2.265 203 c HA 0.502 5.163 4.570 0.152 0.000 0.332 203 c C -0.889 173.185 174.090 -0.028 0.000 1.248 203 c CA -0.526 55.855 56.329 0.087 0.000 1.727 203 c CB -0.649 41.720 42.510 -0.234 0.000 2.348 203 c HN 0.852 nan 8.230 nan 0.000 0.519 204 W N 4.072 125.327 121.300 -0.075 0.000 2.551 204 W HA 0.619 5.371 4.660 0.153 0.000 0.330 204 W C -0.095 176.451 176.519 0.046 0.000 1.063 204 W CA -0.409 56.931 57.345 -0.009 0.000 1.222 204 W CB 1.502 30.791 29.460 -0.285 0.000 1.349 204 W HN 0.848 nan 8.180 nan 0.000 0.536 205 A N 4.551 127.635 122.820 0.440 0.000 2.332 205 A HA 0.823 5.234 4.320 0.152 0.000 0.300 205 A C -1.377 176.579 177.584 0.620 0.000 1.153 205 A CA -0.574 51.678 52.037 0.358 0.000 0.764 205 A CB 0.552 19.577 19.000 0.042 0.000 1.174 205 A HN 0.675 nan 8.150 nan 0.000 0.467 206 L N 1.317 122.845 121.223 0.509 0.000 2.333 206 L HA 0.540 4.971 4.340 0.152 0.000 0.269 206 L C 0.497 177.561 176.870 0.322 0.000 1.010 206 L CA -0.747 54.334 54.840 0.402 0.000 0.818 206 L CB 1.983 44.201 42.059 0.265 0.000 1.306 206 L HN 0.961 nan 8.230 nan 0.000 0.430 207 S N 0.595 116.379 115.700 0.141 0.000 3.698 207 S HA -0.215 4.346 4.470 0.152 0.000 0.338 207 S C -0.380 174.311 174.600 0.152 0.000 1.089 207 S CA 0.808 59.057 58.200 0.081 0.000 0.991 207 S CB -2.390 60.857 63.200 0.079 0.000 0.909 207 S HN 0.569 nan 8.310 nan 0.000 0.485 208 F N -1.127 118.906 119.950 0.138 0.000 2.470 208 F HA 0.884 5.501 4.527 0.151 0.000 0.329 208 F C -0.390 175.640 175.800 0.383 0.000 1.072 208 F CA -1.581 56.480 58.000 0.102 0.000 0.989 208 F CB 0.829 39.702 39.000 -0.212 0.000 1.193 208 F HN 0.097 nan 8.300 nan 0.000 0.481 209 Y N 2.939 123.504 120.300 0.442 0.000 2.442 209 Y HA 0.490 5.131 4.550 0.153 0.000 0.330 209 Y C -2.885 173.308 175.900 0.488 0.000 1.100 209 Y CA -2.442 55.934 58.100 0.460 0.000 1.034 209 Y CB 2.357 41.006 38.460 0.315 0.000 1.285 209 Y HN 0.488 nan 8.280 nan 0.000 0.440 210 P HA 0.166 nan 4.420 nan 0.000 0.275 210 P C -0.077 177.163 177.300 -0.100 0.000 1.270 210 P CA 0.509 63.221 63.100 -0.647 0.000 0.791 210 P CB 0.810 32.193 31.700 -0.528 0.000 1.089 211 A N -0.566 121.980 122.820 -0.457 0.000 1.969 211 A HA -0.121 4.290 4.320 0.152 0.000 0.218 211 A C 1.097 178.668 177.584 -0.022 0.000 1.169 211 A CA 0.992 52.735 52.037 -0.491 0.000 0.635 211 A CB -1.172 17.066 19.000 -1.270 0.000 0.810 211 A HN 0.620 nan 8.150 nan 0.000 0.445 212 E N 0.031 120.152 120.200 -0.132 0.000 2.493 212 E HA 0.321 4.762 4.350 0.152 0.000 0.255 212 E C -0.525 176.032 176.600 -0.072 0.000 0.999 212 E CA 0.467 56.796 56.400 -0.118 0.000 0.934 212 E CB -0.069 29.522 29.700 -0.182 0.000 0.940 212 E HN 0.411 nan 8.360 nan 0.000 0.473 213 I N 3.488 124.024 120.570 -0.057 0.000 2.842 213 I HA 0.313 4.574 4.170 0.152 0.000 0.297 213 I C -1.365 174.694 176.117 -0.096 0.000 1.380 213 I CA -0.468 60.775 61.300 -0.095 0.000 1.018 213 I CB 2.311 40.153 38.000 -0.264 0.000 1.311 213 I HN 0.501 nan 8.210 nan 0.000 0.439 214 T N 6.974 121.472 114.554 -0.094 0.000 2.812 214 T HA 0.598 5.039 4.350 0.152 0.000 0.282 214 T C -1.026 173.627 174.700 -0.079 0.000 0.990 214 T CA -0.423 61.633 62.100 -0.074 0.000 0.960 214 T CB 1.648 70.481 68.868 -0.058 0.000 0.948 214 T HN 0.273 nan 8.240 nan 0.000 0.438 215 L N 4.116 125.294 121.223 -0.074 0.000 2.372 215 L HA 0.698 5.129 4.340 0.152 0.000 0.274 215 L C -0.183 176.651 176.870 -0.061 0.000 0.988 215 L CA -0.032 54.753 54.840 -0.092 0.000 0.833 215 L CB 1.594 43.594 42.059 -0.098 0.000 1.236 215 L HN 0.939 nan 8.230 nan 0.000 0.410 216 T N -0.468 114.049 114.554 -0.063 0.000 2.903 216 T HA 0.602 5.043 4.350 0.152 0.000 0.299 216 T C -1.077 173.651 174.700 0.047 0.000 1.093 216 T CA -0.679 61.434 62.100 0.022 0.000 1.002 216 T CB 1.051 69.936 68.868 0.029 0.000 1.127 216 T HN 0.392 nan 8.240 nan 0.000 0.488 217 W N 0.982 122.366 121.300 0.140 0.000 2.551 217 W HA 0.585 5.335 4.660 0.151 0.000 0.330 217 W C 0.143 176.769 176.519 0.180 0.000 1.063 217 W CA -0.598 56.870 57.345 0.204 0.000 1.222 217 W CB 1.850 31.437 29.460 0.213 0.000 1.349 217 W HN 0.595 nan 8.180 nan 0.000 0.536 218 Q N 2.634 122.753 119.800 0.531 0.000 2.377 218 Q HA 0.499 4.931 4.340 0.152 0.000 0.271 218 Q C -0.842 175.285 176.000 0.210 0.000 1.077 218 Q CA -1.320 54.656 55.803 0.289 0.000 0.820 218 Q CB 3.132 31.993 28.738 0.205 0.000 1.347 218 Q HN 0.400 nan 8.270 nan 0.000 0.444 219 R N 1.852 122.344 120.500 -0.012 0.000 2.360 219 R HA 0.135 4.566 4.340 0.152 0.000 0.318 219 R C -1.040 175.171 176.300 -0.149 0.000 0.950 219 R CA -0.275 55.646 56.100 -0.298 0.000 0.837 219 R CB 0.628 30.596 30.300 -0.555 0.000 1.165 219 R HN 0.602 nan 8.270 nan 0.000 0.458 220 D N 3.893 124.227 120.400 -0.109 0.000 2.720 220 D HA -0.208 4.524 4.640 0.152 0.000 0.229 220 D C 0.902 177.200 176.300 -0.005 0.000 1.198 220 D CA 1.962 55.942 54.000 -0.034 0.000 0.639 220 D CB -0.997 39.778 40.800 -0.043 0.000 1.003 220 D HN 1.056 nan 8.370 nan 0.000 0.411 221 G N -0.455 108.362 108.800 0.028 0.000 2.205 221 G HA2 -0.348 3.703 3.960 0.152 0.000 0.261 221 G HA3 -0.348 3.703 3.960 0.152 0.000 0.261 221 G C 0.088 174.986 174.900 -0.004 0.000 0.980 221 G CA 0.576 45.689 45.100 0.020 0.000 0.632 221 G HN 0.744 nan 8.290 nan 0.000 0.533 222 E N 1.128 121.325 120.200 -0.006 0.000 2.191 222 E HA 0.505 4.946 4.350 0.152 0.000 0.278 222 E C -1.356 175.254 176.600 0.017 0.000 0.972 222 E CA -0.910 55.486 56.400 -0.006 0.000 0.804 222 E CB 1.358 31.051 29.700 -0.011 0.000 1.110 222 E HN 0.028 nan 8.360 nan 0.000 0.394 223 D N 2.974 123.383 120.400 0.015 0.000 2.417 223 D HA 0.016 4.747 4.640 0.152 0.000 0.250 223 D C -0.136 176.206 176.300 0.070 0.000 1.166 223 D CA 0.107 54.132 54.000 0.042 0.000 0.881 223 D CB 0.856 41.665 40.800 0.015 0.000 1.164 223 D HN 0.302 nan 8.370 nan 0.000 0.467 224 Q N 1.886 121.764 119.800 0.130 0.000 2.620 224 Q HA 0.023 4.454 4.340 0.152 0.000 0.333 224 Q C 1.247 177.323 176.000 0.128 0.000 1.017 224 Q CA -0.066 55.821 55.803 0.141 0.000 0.962 224 Q CB 0.298 29.169 28.738 0.221 0.000 1.297 224 Q HN 0.470 nan 8.270 nan 0.000 0.419 225 T N 0.151 114.758 114.554 0.088 0.000 2.701 225 T HA -0.189 4.252 4.350 0.152 0.000 0.263 225 T C 1.436 176.170 174.700 0.057 0.000 1.040 225 T CA 1.558 63.700 62.100 0.071 0.000 1.147 225 T CB 0.360 69.254 68.868 0.043 0.000 0.865 225 T HN 0.354 nan 8.240 nan 0.000 0.426 226 Q N 0.257 120.083 119.800 0.043 0.000 2.436 226 Q HA 0.032 4.464 4.340 0.152 0.000 0.209 226 Q C 1.197 177.218 176.000 0.035 0.000 0.965 226 Q CA 0.948 56.771 55.803 0.033 0.000 0.910 226 Q CB 0.263 29.015 28.738 0.023 0.000 0.980 226 Q HN 0.577 nan 8.270 nan 0.000 0.491 227 D N -0.540 119.888 120.400 0.048 0.000 2.363 227 D HA 0.046 4.777 4.640 0.152 0.000 0.214 227 D C -0.329 175.991 176.300 0.034 0.000 1.093 227 D CA 0.278 54.300 54.000 0.037 0.000 0.837 227 D CB 0.727 41.552 40.800 0.041 0.000 0.948 227 D HN 0.025 nan 8.370 nan 0.000 0.507 228 T N 1.009 115.604 114.554 0.069 0.000 2.795 228 T HA 0.187 4.628 4.350 0.152 0.000 0.282 228 T C 0.034 174.787 174.700 0.089 0.000 0.980 228 T CA -0.515 61.649 62.100 0.107 0.000 1.012 228 T CB 2.420 71.412 68.868 0.207 0.000 0.936 228 T HN -0.015 nan 8.240 nan 0.000 0.457 229 E N 2.966 123.233 120.200 0.112 0.000 2.167 229 E HA 0.436 4.877 4.350 0.152 0.000 0.284 229 E C -1.253 175.374 176.600 0.045 0.000 1.016 229 E CA -0.725 55.730 56.400 0.091 0.000 0.817 229 E CB 0.509 30.307 29.700 0.164 0.000 1.080 229 E HN 0.334 nan 8.360 nan 0.000 0.397 230 L N 6.637 127.801 121.223 -0.098 0.000 2.372 230 L HA 0.343 4.775 4.340 0.152 0.000 0.274 230 L C -0.996 175.666 176.870 -0.348 0.000 0.988 230 L CA -0.860 53.869 54.840 -0.186 0.000 0.833 230 L CB 1.583 43.599 42.059 -0.072 0.000 1.236 230 L HN 0.466 nan 8.230 nan 0.000 0.410 231 V N 1.475 121.008 119.914 -0.636 0.000 2.904 231 V HA 0.580 4.792 4.120 0.152 0.000 0.305 231 V C 0.260 176.160 176.094 -0.325 0.000 1.067 231 V CA -0.802 61.153 62.300 -0.574 0.000 1.044 231 V CB 1.305 32.581 31.823 -0.911 0.000 1.050 231 V HN 0.883 nan 8.190 nan 0.000 0.475 232 E N 1.905 121.977 120.200 -0.213 0.000 2.415 232 E HA 0.140 4.582 4.350 0.152 0.000 0.263 232 E C 0.176 176.729 176.600 -0.079 0.000 0.995 232 E CA 0.173 56.502 56.400 -0.118 0.000 0.915 232 E CB 0.242 29.892 29.700 -0.083 0.000 0.951 232 E HN 0.916 nan 8.360 nan 0.000 0.449 233 T N 5.893 120.436 114.554 -0.017 0.000 2.933 233 T HA 0.062 4.503 4.350 0.152 0.000 0.306 233 T C 0.040 174.812 174.700 0.119 0.000 1.045 233 T CA 0.361 62.514 62.100 0.088 0.000 1.143 233 T CB 0.015 68.940 68.868 0.096 0.000 1.003 233 T HN 0.529 nan 8.240 nan 0.000 0.540 234 R N 2.835 123.458 120.500 0.205 0.000 2.771 234 R HA 0.599 5.030 4.340 0.152 0.000 0.274 234 R C -3.397 173.043 176.300 0.234 0.000 0.987 234 R CA -2.408 53.804 56.100 0.187 0.000 0.908 234 R CB 1.636 31.997 30.300 0.102 0.000 1.213 234 R HN 0.275 nan 8.270 nan 0.000 0.468 235 P HA 0.165 nan 4.420 nan 0.000 0.284 235 P C -0.033 177.164 177.300 -0.172 0.000 1.253 235 P CA -0.351 62.611 63.100 -0.230 0.000 0.800 235 P CB 1.799 33.362 31.700 -0.227 0.000 0.961 236 A N 2.802 125.467 122.820 -0.258 0.000 2.014 236 A HA 0.249 4.660 4.320 0.152 0.000 0.218 236 A C 1.664 179.176 177.584 -0.121 0.000 1.163 236 A CA 1.697 53.654 52.037 -0.133 0.000 0.652 236 A CB -1.359 17.563 19.000 -0.129 0.000 0.808 236 A HN 0.714 nan 8.150 nan 0.000 0.449 237 G N -0.285 108.409 108.800 -0.177 0.000 2.218 237 G HA2 -0.240 3.811 3.960 0.152 0.000 0.216 237 G HA3 -0.240 3.811 3.960 0.152 0.000 0.216 237 G C 0.322 175.151 174.900 -0.119 0.000 0.994 237 G CA 0.732 45.758 45.100 -0.123 0.000 0.637 237 G HN 0.803 nan 8.290 nan 0.000 0.505 238 D N 0.055 120.374 120.400 -0.135 0.000 2.424 238 D HA 0.453 5.184 4.640 0.152 0.000 0.220 238 D C 1.631 177.859 176.300 -0.121 0.000 1.150 238 D CA 0.379 54.317 54.000 -0.104 0.000 0.831 238 D CB -0.230 40.522 40.800 -0.079 0.000 0.981 238 D HN 1.586 nan 8.370 nan 0.000 0.500 239 G N -0.073 108.620 108.800 -0.177 0.000 2.176 239 G HA2 -0.230 3.821 3.960 0.152 0.000 0.232 239 G HA3 -0.230 3.821 3.960 0.152 0.000 0.232 239 G C 0.424 175.218 174.900 -0.177 0.000 0.986 239 G CA 0.387 45.390 45.100 -0.161 0.000 0.643 239 G HN 0.841 nan 8.290 nan 0.000 0.522 240 T N -1.893 112.492 114.554 -0.282 0.000 2.910 240 T HA 0.840 5.281 4.350 0.152 0.000 0.287 240 T C -0.335 173.965 174.700 -0.666 0.000 1.050 240 T CA -0.938 61.017 62.100 -0.243 0.000 1.011 240 T CB 2.434 71.255 68.868 -0.079 0.000 1.195 240 T HN 0.422 nan 8.240 nan 0.000 0.540 241 F N -0.198 119.498 119.950 -0.423 0.000 2.618 241 F HA 0.668 5.287 4.527 0.153 0.000 0.332 241 F C 0.420 175.714 175.800 -0.843 0.000 1.061 241 F CA -0.936 56.689 58.000 -0.626 0.000 0.974 241 F CB 2.334 40.933 39.000 -0.668 0.000 1.310 241 F HN 0.568 nan 8.300 nan 0.000 0.491 242 Q N 0.944 120.677 119.800 -0.112 0.000 2.421 242 Q HA 0.625 5.056 4.340 0.152 0.000 0.280 242 Q C -1.448 174.824 176.000 0.454 0.000 1.085 242 Q CA -1.282 54.681 55.803 0.267 0.000 0.807 242 Q CB 3.807 32.723 28.738 0.296 0.000 1.405 242 Q HN 0.530 nan 8.270 nan 0.000 0.419 243 K N 1.243 121.954 120.400 0.518 0.000 2.587 243 K HA 0.491 4.902 4.320 0.152 0.000 0.276 243 K C -1.994 174.690 176.600 0.140 0.000 0.956 243 K CA -0.614 55.805 56.287 0.219 0.000 0.857 243 K CB 1.914 34.534 32.500 0.199 0.000 1.431 243 K HN 0.737 nan 8.250 nan 0.000 0.420 244 W N 0.745 121.935 121.300 -0.183 0.000 3.083 244 W HA 0.819 5.572 4.660 0.155 0.000 0.333 244 W C -1.928 174.471 176.519 -0.199 0.000 1.217 244 W CA -1.082 56.030 57.345 -0.388 0.000 1.170 244 W CB 1.327 30.151 29.460 -1.060 0.000 1.437 244 W HN 0.677 nan 8.180 nan 0.000 0.557 245 A N 1.431 124.445 122.820 0.323 0.000 2.374 245 A HA 0.867 5.278 4.320 0.152 0.000 0.305 245 A C -1.334 176.686 177.584 0.726 0.000 1.053 245 A CA -0.555 51.732 52.037 0.415 0.000 0.726 245 A CB 1.294 20.448 19.000 0.257 0.000 1.229 245 A HN 1.271 nan 8.150 nan 0.000 0.431 246 A N 1.414 124.590 122.820 0.594 0.000 2.386 246 A HA 0.820 5.231 4.320 0.152 0.000 0.311 246 A C -0.393 177.154 177.584 -0.062 0.000 1.068 246 A CA -0.273 51.931 52.037 0.278 0.000 0.743 246 A CB 1.353 20.437 19.000 0.139 0.000 1.258 246 A HN 2.129 nan 8.150 nan 0.000 0.429 247 V N -0.185 119.436 119.914 -0.489 0.000 2.823 247 V HA 0.829 5.040 4.120 0.152 0.000 0.312 247 V C -0.443 175.352 176.094 -0.498 0.000 1.072 247 V CA -0.866 61.099 62.300 -0.557 0.000 0.937 247 V CB 1.399 32.684 31.823 -0.896 0.000 1.013 247 V HN 0.634 nan 8.190 nan 0.000 0.430 248 V N 3.686 123.391 119.914 -0.349 0.000 2.407 248 V HA 0.544 4.755 4.120 0.152 0.000 0.278 248 V C -0.071 175.818 176.094 -0.343 0.000 1.037 248 V CA -0.304 61.812 62.300 -0.306 0.000 0.900 248 V CB 1.477 33.192 31.823 -0.180 0.000 0.983 248 V HN 0.762 nan 8.190 nan 0.000 0.459 249 V N 7.558 127.235 119.914 -0.394 0.000 2.540 249 V HA 0.415 4.626 4.120 0.152 0.000 0.302 249 V C -2.441 173.542 176.094 -0.185 0.000 1.035 249 V CA -2.185 59.874 62.300 -0.402 0.000 0.873 249 V CB 2.328 33.752 31.823 -0.663 0.000 0.992 249 V HN 0.722 nan 8.190 nan 0.000 0.428 250 P HA 0.158 nan 4.420 nan 0.000 0.267 250 P C -0.290 177.003 177.300 -0.012 0.000 1.205 250 P CA 0.127 63.226 63.100 -0.001 0.000 0.765 250 P CB 0.421 32.149 31.700 0.047 0.000 0.828 251 S N 2.410 118.101 115.700 -0.015 0.000 2.537 251 S HA 0.366 4.928 4.470 0.152 0.000 0.286 251 S C 1.538 176.141 174.600 0.005 0.000 1.299 251 S CA 1.033 59.222 58.200 -0.017 0.000 1.067 251 S CB -0.245 62.948 63.200 -0.012 0.000 0.864 251 S HN 0.884 nan 8.310 nan 0.000 0.494 252 G N 2.702 111.500 108.800 -0.002 0.000 2.218 252 G HA2 -0.203 3.848 3.960 0.152 0.000 0.216 252 G HA3 -0.203 3.848 3.960 0.152 0.000 0.216 252 G C 0.365 175.287 174.900 0.036 0.000 0.994 252 G CA -0.042 45.066 45.100 0.014 0.000 0.637 252 G HN 0.621 nan 8.290 nan 0.000 0.505 253 Q N -0.223 119.611 119.800 0.056 0.000 2.198 253 Q HA 0.305 4.736 4.340 0.152 0.000 0.209 253 Q C 1.668 177.792 176.000 0.206 0.000 0.848 253 Q CA 0.064 55.944 55.803 0.129 0.000 0.974 253 Q CB 0.382 29.231 28.738 0.185 0.000 1.115 253 Q HN 0.527 nan 8.270 nan 0.000 0.494 254 E N 0.859 121.112 120.200 0.089 0.000 2.130 254 E HA -0.246 4.195 4.350 0.152 0.000 0.196 254 E C 1.415 178.191 176.600 0.292 0.000 0.998 254 E CA 1.446 57.886 56.400 0.067 0.000 0.806 254 E CB 0.117 29.695 29.700 -0.203 0.000 0.738 254 E HN 0.330 nan 8.360 nan 0.000 0.459 255 Q N -0.197 119.749 119.800 0.243 0.000 2.369 255 Q HA 0.019 4.450 4.340 0.152 0.000 0.206 255 Q C 1.716 177.850 176.000 0.223 0.000 0.963 255 Q CA 0.730 56.682 55.803 0.249 0.000 0.894 255 Q CB 0.004 28.843 28.738 0.168 0.000 0.965 255 Q HN 0.171 nan 8.270 nan 0.000 0.475 256 R N -0.556 120.064 120.500 0.199 0.000 2.148 256 R HA -0.029 4.402 4.340 0.152 0.000 0.227 256 R C -0.107 176.205 176.300 0.020 0.000 1.103 256 R CA 0.634 56.762 56.100 0.047 0.000 0.983 256 R CB 0.069 30.305 30.300 -0.107 0.000 0.874 256 R HN 0.262 nan 8.270 nan 0.000 0.451 257 Y N 0.809 121.237 120.300 0.214 0.000 2.326 257 Y HA 0.154 4.795 4.550 0.152 0.000 0.337 257 Y C 0.445 176.633 175.900 0.480 0.000 1.023 257 Y CA -0.596 57.706 58.100 0.337 0.000 1.143 257 Y CB 1.595 40.211 38.460 0.259 0.000 1.183 257 Y HN -0.091 nan 8.280 nan 0.000 0.485 258 T N -0.230 114.669 114.554 0.575 0.000 2.856 258 T HA 0.421 4.863 4.350 0.152 0.000 0.283 258 T C -0.680 174.114 174.700 0.157 0.000 1.008 258 T CA -0.869 61.420 62.100 0.315 0.000 0.997 258 T CB 1.183 70.122 68.868 0.118 0.000 0.992 258 T HN 0.726 nan 8.240 nan 0.000 0.454 259 c N 4.068 122.438 118.600 -0.383 0.000 2.388 259 c HA 0.528 5.190 4.570 0.152 0.000 0.362 259 c C -0.288 173.504 174.090 -0.495 0.000 1.266 259 c CA -0.326 55.556 56.329 -0.745 0.000 2.028 259 c CB -0.902 40.977 42.510 -1.052 0.000 2.440 259 c HN 0.978 nan 8.230 nan 0.000 0.547 260 H N 4.204 123.110 119.070 -0.274 0.000 2.547 260 H HA 0.485 5.132 4.556 0.152 0.000 0.342 260 H C -0.927 174.309 175.328 -0.154 0.000 1.048 260 H CA -0.365 55.590 56.048 -0.154 0.000 1.204 260 H CB 1.822 31.531 29.762 -0.089 0.000 1.493 260 H HN 0.494 nan 8.280 nan 0.000 0.511 261 V N 3.993 123.880 119.914 -0.045 0.000 2.409 261 V HA 0.246 4.457 4.120 0.152 0.000 0.291 261 V C -0.213 175.862 176.094 -0.031 0.000 1.020 261 V CA -0.777 61.481 62.300 -0.070 0.000 0.848 261 V CB 1.801 33.562 31.823 -0.103 0.000 0.990 261 V HN 0.721 nan 8.190 nan 0.000 0.430 262 Q N 3.787 123.567 119.800 -0.033 0.000 2.333 262 Q HA 0.629 5.060 4.340 0.152 0.000 0.267 262 Q C -1.035 174.967 176.000 0.003 0.000 1.012 262 Q CA -0.555 55.239 55.803 -0.016 0.000 0.824 262 Q CB 2.469 31.190 28.738 -0.029 0.000 1.290 262 Q HN 0.836 nan 8.270 nan 0.000 0.449 263 H N 1.131 120.146 119.070 -0.092 0.000 3.112 263 H HA 0.022 4.669 4.556 0.152 0.000 0.347 263 H C -0.164 175.138 175.328 -0.044 0.000 1.188 263 H CA -0.163 55.828 56.048 -0.095 0.000 1.240 263 H CB 1.663 31.345 29.762 -0.134 0.000 1.920 263 H HN 0.899 nan 8.280 nan 0.000 0.535 264 E N 2.020 121.987 120.200 -0.389 0.000 2.265 264 E HA -0.060 4.381 4.350 0.152 0.000 0.196 264 E C 1.535 178.159 176.600 0.039 0.000 0.996 264 E CA 1.154 57.461 56.400 -0.155 0.000 0.832 264 E CB -0.084 29.495 29.700 -0.201 0.000 0.756 264 E HN 0.655 nan 8.360 nan 0.000 0.491 265 G N 1.425 110.392 108.800 0.278 0.000 2.443 265 G HA2 -0.087 3.964 3.960 0.152 0.000 0.219 265 G HA3 -0.087 3.964 3.960 0.152 0.000 0.219 265 G C 0.722 175.731 174.900 0.182 0.000 1.131 265 G CA 0.160 45.447 45.100 0.312 0.000 0.775 265 G HN 0.125 nan 8.290 nan 0.000 0.547 266 L N 1.517 122.837 121.223 0.162 0.000 2.331 266 L HA 0.210 4.641 4.340 0.152 0.000 0.278 266 L C -0.747 176.156 176.870 0.055 0.000 1.106 266 L CA -1.605 53.284 54.840 0.081 0.000 0.824 266 L CB 1.691 43.785 42.059 0.060 0.000 1.142 266 L HN 0.012 nan 8.230 nan 0.000 0.443 267 P HA -0.050 nan 4.420 nan 0.000 0.219 267 P C -0.150 177.161 177.300 0.018 0.000 1.150 267 P CA 1.184 64.300 63.100 0.028 0.000 0.814 267 P CB 0.443 32.157 31.700 0.024 0.000 0.787 268 K N -0.217 120.193 120.400 0.016 0.000 2.422 268 K HA 0.448 4.859 4.320 0.152 0.000 0.251 268 K C -2.808 173.799 176.600 0.011 0.000 0.933 268 K CA -2.428 53.865 56.287 0.011 0.000 0.798 268 K CB 1.930 34.435 32.500 0.008 0.000 1.238 268 K HN -0.194 nan 8.250 nan 0.000 0.428 269 P HA 0.040 nan 4.420 nan 0.000 0.265 269 P C -0.652 176.649 177.300 0.001 0.000 1.193 269 P CA 0.070 63.179 63.100 0.014 0.000 0.765 269 P CB 0.445 32.164 31.700 0.033 0.000 0.823 270 L N 2.403 123.610 121.223 -0.026 0.000 2.379 270 L HA 0.431 4.862 4.340 0.152 0.000 0.269 270 L C 0.550 177.335 176.870 -0.141 0.000 1.084 270 L CA -0.141 54.659 54.840 -0.067 0.000 0.802 270 L CB 0.963 42.977 42.059 -0.075 0.000 1.175 270 L HN 0.288 nan 8.230 nan 0.000 0.448 271 T N 3.517 117.957 114.554 -0.191 0.000 2.847 271 T HA 0.514 4.955 4.350 0.152 0.000 0.291 271 T C -0.579 173.965 174.700 -0.261 0.000 0.998 271 T CA -0.520 61.359 62.100 -0.369 0.000 0.967 271 T CB 1.094 69.776 68.868 -0.311 0.000 0.954 271 T HN 0.064 nan 8.240 nan 0.000 0.441 272 L N 3.995 125.047 121.223 -0.285 0.000 2.334 272 L HA 0.791 5.222 4.340 0.152 0.000 0.272 272 L C 0.419 177.215 176.870 -0.122 0.000 1.020 272 L CA -0.800 53.923 54.840 -0.194 0.000 0.812 272 L CB 1.266 43.207 42.059 -0.197 0.000 1.264 272 L HN 0.757 nan 8.230 nan 0.000 0.439 273 R N -0.247 120.192 120.500 -0.100 0.000 2.716 273 R HA 0.372 4.803 4.340 0.152 0.000 0.271 273 R C -1.569 174.650 176.300 -0.135 0.000 1.028 273 R CA -0.808 55.309 56.100 0.029 0.000 0.883 273 R CB 0.466 30.808 30.300 0.071 0.000 1.250 273 R HN 0.312 nan 8.270 nan 0.000 0.465 274 W N 1.708 123.081 121.300 0.121 0.000 2.666 274 W HA 0.255 5.006 4.660 0.152 0.000 0.445 274 W C -0.212 176.341 176.519 0.056 0.000 0.693 274 W CA 0.204 57.599 57.345 0.083 0.000 2.192 274 W CB -0.068 29.444 29.460 0.086 0.000 1.086 274 W HN 0.696 nan 8.180 nan 0.000 0.747 275 E N 0.000 120.260 120.200 0.099 0.000 2.725 275 E HA 0.000 4.441 4.350 0.152 0.000 0.291 275 E CA 0.000 56.436 56.400 0.060 0.000 0.976 275 E CB 0.000 29.750 29.700 0.082 0.000 0.812 275 E HN 0.000 nan 8.360 nan 0.000 0.440