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 1eez_1_D DATA FIRST_RESID 1 DATA SEQUENCE GSHSMRYFFT SVSRPGRGEP RFIAVGYVDD TQFVRFDSDA ASQRMEPRAP DATA SEQUENCE WIEQEGPEYW DGETRKVKAH SQTHRVDLGT LRGYYNQSEA GSHTVQRMYG DATA SEQUENCE cDVGSDWRFL RGYHQYAYDG KDYIALKEDL RSWTAADMAA QTTKHKWEAA DATA SEQUENCE HVAEQLRAYL EGTcVEWLRR YLENGKETLQ RTDAPKTHMT HHAVSDHEAT DATA SEQUENCE LRcWALSFYP AEITLTWQRD GEDQTQDTEL VETRPAGDGT FQKWAAVVVP DATA SEQUENCE SGQEQRYTcH VQHEGLPKPL TLRWE VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 G HA2 0.000 nan 3.960 nan 0.000 0.244 1 G HA3 0.000 3.960 3.960 -0.001 0.000 0.244 1 G C 0.000 174.790 174.900 -0.183 0.000 0.946 1 G CA 0.000 45.048 45.100 -0.087 0.000 0.502 2 S N 0.976 116.548 115.700 -0.213 0.000 2.614 2 S HA 0.767 5.237 4.470 -0.001 0.000 0.265 2 S C -0.071 174.240 174.600 -0.482 0.000 1.303 2 S CA -0.479 57.616 58.200 -0.175 0.000 1.000 2 S CB 1.224 64.377 63.200 -0.078 0.000 0.935 2 S HN 0.724 nan 8.310 nan 0.000 0.551 3 H N -0.426 118.628 119.070 -0.026 0.000 2.931 3 H HA 0.759 5.314 4.556 -0.001 0.000 0.331 3 H C -0.623 174.683 175.328 -0.037 0.000 1.273 3 H CA -0.598 55.414 56.048 -0.060 0.000 1.171 3 H CB 1.798 31.466 29.762 -0.156 0.000 1.898 3 H HN 0.913 nan 8.280 nan 0.000 0.562 4 S N 0.321 116.099 115.700 0.129 0.000 2.565 4 S HA 0.532 5.001 4.470 -0.001 0.000 0.269 4 S C -0.993 173.684 174.600 0.130 0.000 1.153 4 S CA -0.971 57.295 58.200 0.109 0.000 0.835 4 S CB 2.581 65.830 63.200 0.080 0.000 1.122 4 S HN 0.606 nan 8.310 nan 0.000 0.462 5 M N 1.646 121.339 119.600 0.155 0.000 2.395 5 M HA 0.687 5.167 4.480 -0.001 0.000 0.307 5 M C -1.476 174.909 176.300 0.141 0.000 1.091 5 M CA -0.308 55.101 55.300 0.182 0.000 0.919 5 M CB 1.733 34.484 32.600 0.253 0.000 1.662 5 M HN 0.914 nan 8.290 nan 0.000 0.440 6 R N 2.686 123.202 120.500 0.026 0.000 2.651 6 R HA 0.525 4.865 4.340 -0.001 0.000 0.278 6 R C -2.140 173.848 176.300 -0.520 0.000 1.010 6 R CA -0.584 55.385 56.100 -0.217 0.000 0.896 6 R CB 2.280 32.360 30.300 -0.367 0.000 1.211 6 R HN 0.626 nan 8.270 nan 0.000 0.456 7 Y N 1.807 121.777 120.300 -0.550 0.000 2.350 7 Y HA 0.469 5.019 4.550 -0.000 0.000 0.338 7 Y C -0.764 174.461 175.900 -1.125 0.000 0.961 7 Y CA -0.593 57.063 58.100 -0.740 0.000 1.100 7 Y CB 1.277 39.331 38.460 -0.676 0.000 1.179 7 Y HN 0.378 nan 8.280 nan 0.000 0.454 8 F N 3.786 123.390 119.950 -0.577 0.000 2.458 8 F HA 0.623 5.150 4.527 -0.001 0.000 0.336 8 F C -1.007 174.310 175.800 -0.804 0.000 1.114 8 F CA -1.128 56.583 58.000 -0.482 0.000 0.987 8 F CB 1.090 39.940 39.000 -0.251 0.000 1.130 8 F HN 0.202 nan 8.300 nan 0.000 0.458 9 F N 0.673 120.623 119.950 -0.001 0.000 2.539 9 F HA 0.569 5.096 4.527 -0.000 0.000 0.318 9 F C -0.197 175.480 175.800 -0.204 0.000 1.135 9 F CA -0.841 57.043 58.000 -0.193 0.000 0.915 9 F CB 2.275 41.167 39.000 -0.179 0.000 1.176 9 F HN 0.231 nan 8.300 nan 0.000 0.440 10 T N 1.526 116.013 114.554 -0.112 0.000 2.812 10 T HA 0.466 4.815 4.350 -0.001 0.000 0.282 10 T C -0.838 173.870 174.700 0.014 0.000 0.990 10 T CA -0.762 61.311 62.100 -0.044 0.000 0.960 10 T CB 1.624 70.459 68.868 -0.056 0.000 0.948 10 T HN 0.495 nan 8.240 nan 0.000 0.438 11 S N 2.557 118.336 115.700 0.132 0.000 2.519 11 S HA 0.691 5.160 4.470 -0.001 0.000 0.309 11 S C -0.855 173.855 174.600 0.183 0.000 1.100 11 S CA -0.540 57.811 58.200 0.251 0.000 1.059 11 S CB 0.600 64.019 63.200 0.365 0.000 1.008 11 S HN 0.485 nan 8.310 nan 0.000 0.478 12 V N 4.949 124.955 119.914 0.153 0.000 2.407 12 V HA 0.459 4.578 4.120 -0.001 0.000 0.291 12 V C 0.125 176.286 176.094 0.112 0.000 1.018 12 V CA -0.932 61.436 62.300 0.113 0.000 0.842 12 V CB 1.613 33.473 31.823 0.062 0.000 0.996 12 V HN 0.979 nan 8.190 nan 0.000 0.426 13 S N 5.133 120.907 115.700 0.124 0.000 2.531 13 S HA 0.445 4.915 4.470 -0.001 0.000 0.279 13 S C 0.042 174.685 174.600 0.073 0.000 1.305 13 S CA -0.570 57.698 58.200 0.113 0.000 1.058 13 S CB 0.372 63.666 63.200 0.156 0.000 0.899 13 S HN 0.711 nan 8.310 nan 0.000 0.493 14 R N 2.519 123.056 120.500 0.062 0.000 2.587 14 R HA 0.304 4.643 4.340 -0.001 0.000 0.283 14 R C -2.939 173.384 176.300 0.039 0.000 1.472 14 R CA -1.845 54.279 56.100 0.040 0.000 1.578 14 R CB 0.605 30.925 30.300 0.034 0.000 1.130 14 R HN 0.461 nan 8.270 nan 0.000 0.602 15 P HA -0.050 nan 4.420 nan 0.000 0.260 15 P C 0.747 178.064 177.300 0.029 0.000 1.185 15 P CA 1.082 64.207 63.100 0.041 0.000 0.763 15 P CB 0.703 32.431 31.700 0.047 0.000 0.776 16 G N 3.471 112.287 108.800 0.027 0.000 2.143 16 G HA2 -0.282 3.677 3.960 -0.001 0.000 0.248 16 G HA3 -0.282 3.677 3.960 -0.001 0.000 0.248 16 G C 0.296 175.207 174.900 0.018 0.000 0.991 16 G CA 0.153 45.266 45.100 0.021 0.000 0.689 16 G HN 0.699 nan 8.290 nan 0.000 0.522 17 R N -1.425 119.087 120.500 0.020 0.000 2.579 17 R HA 0.548 4.888 4.340 -0.001 0.000 0.386 17 R C 0.765 177.078 176.300 0.021 0.000 1.065 17 R CA 0.129 56.239 56.100 0.017 0.000 1.143 17 R CB 0.175 30.483 30.300 0.013 0.000 1.357 17 R HN 1.814 nan 8.270 nan 0.000 0.644 18 G N 1.214 110.028 108.800 0.024 0.000 2.582 18 G HA2 -0.221 3.739 3.960 -0.001 0.000 0.222 18 G HA3 -0.221 3.739 3.960 -0.001 0.000 0.222 18 G C -1.070 173.852 174.900 0.037 0.000 1.311 18 G CA -0.702 44.414 45.100 0.028 0.000 0.915 18 G HN 0.229 nan 8.290 nan 0.000 0.528 19 E N 1.770 121.995 120.200 0.042 0.000 2.374 19 E HA 0.520 4.869 4.350 -0.001 0.000 0.260 19 E C -1.456 175.186 176.600 0.069 0.000 1.101 19 E CA -0.918 55.514 56.400 0.053 0.000 0.907 19 E CB 0.497 30.231 29.700 0.056 0.000 1.014 19 E HN 0.444 nan 8.360 nan 0.000 0.427 20 P HA 0.031 nan 4.420 nan 0.000 0.272 20 P C -0.465 176.917 177.300 0.136 0.000 1.223 20 P CA -0.133 63.033 63.100 0.109 0.000 0.784 20 P CB 0.566 32.343 31.700 0.130 0.000 0.923 21 R N 2.054 122.630 120.500 0.128 0.000 2.340 21 R HA 0.300 4.639 4.340 -0.001 0.000 0.300 21 R C -1.023 175.411 176.300 0.224 0.000 1.069 21 R CA -0.384 55.794 56.100 0.130 0.000 0.984 21 R CB -0.357 29.982 30.300 0.065 0.000 1.003 21 R HN 0.479 nan 8.270 nan 0.000 0.459 22 F N 6.121 126.114 119.950 0.071 0.000 2.460 22 F HA 0.430 4.957 4.527 -0.001 0.000 0.341 22 F C -0.967 174.905 175.800 0.120 0.000 1.130 22 F CA -1.052 57.017 58.000 0.115 0.000 0.962 22 F CB 0.850 39.967 39.000 0.194 0.000 1.171 22 F HN 0.228 nan 8.300 nan 0.000 0.436 23 I N 5.750 126.037 120.570 -0.473 0.000 2.406 23 I HA 0.625 4.795 4.170 -0.001 0.000 0.290 23 I C -0.435 175.334 176.117 -0.581 0.000 0.999 23 I CA -0.780 60.277 61.300 -0.405 0.000 1.124 23 I CB 1.102 38.975 38.000 -0.211 0.000 1.289 23 I HN 0.724 nan 8.210 nan 0.000 0.441 24 A N 6.756 129.331 122.820 -0.408 0.000 2.356 24 A HA 0.869 5.189 4.320 -0.001 0.000 0.310 24 A C -0.698 176.762 177.584 -0.207 0.000 1.075 24 A CA -0.532 51.285 52.037 -0.365 0.000 0.746 24 A CB 1.947 20.863 19.000 -0.140 0.000 1.221 24 A HN 0.626 nan 8.150 nan 0.000 0.443 25 V N -0.456 119.321 119.914 -0.228 0.000 2.925 25 V HA 1.000 5.119 4.120 -0.001 0.000 0.311 25 V C -0.008 176.033 176.094 -0.090 0.000 1.104 25 V CA -0.098 62.133 62.300 -0.115 0.000 0.954 25 V CB 1.518 33.345 31.823 0.006 0.000 1.022 25 V HN 1.549 nan 8.190 nan 0.000 0.427 26 G N 1.683 110.300 108.800 -0.305 0.000 2.495 26 G HA2 0.742 4.702 3.960 -0.001 0.000 0.318 26 G HA3 0.742 4.702 3.960 -0.001 0.000 0.318 26 G C -2.056 172.702 174.900 -0.238 0.000 1.257 26 G CA -0.689 44.085 45.100 -0.543 0.000 0.962 26 G HN 0.714 nan 8.290 nan 0.000 0.483 27 Y N -0.151 120.224 120.300 0.124 0.000 2.553 27 Y HA 0.564 5.113 4.550 -0.001 0.000 0.347 27 Y C -0.281 175.841 175.900 0.370 0.000 1.019 27 Y CA -0.830 57.506 58.100 0.394 0.000 1.032 27 Y CB 2.956 41.607 38.460 0.319 0.000 1.284 27 Y HN 0.387 nan 8.280 nan 0.000 0.466 28 V N 3.743 123.945 119.914 0.480 0.000 2.376 28 V HA 0.320 4.440 4.120 -0.001 0.000 0.287 28 V C -0.398 175.886 176.094 0.318 0.000 1.015 28 V CA -0.810 61.638 62.300 0.248 0.000 0.834 28 V CB 0.849 32.688 31.823 0.026 0.000 1.001 28 V HN 0.977 nan 8.190 nan 0.000 0.428 29 D N 3.240 123.794 120.400 0.257 0.000 3.608 29 D HA -0.225 4.415 4.640 -0.001 0.000 0.152 29 D C 0.458 176.942 176.300 0.308 0.000 0.971 29 D CA 1.782 55.917 54.000 0.225 0.000 1.072 29 D CB -0.269 40.680 40.800 0.248 0.000 0.507 29 D HN 0.709 nan 8.370 nan 0.000 0.520 30 D N 0.697 121.314 120.400 0.361 0.000 2.491 30 D HA 0.163 4.803 4.640 -0.001 0.000 0.228 30 D C -0.314 176.452 176.300 0.777 0.000 1.183 30 D CA 0.348 54.645 54.000 0.495 0.000 0.827 30 D CB 0.233 41.171 40.800 0.230 0.000 0.989 30 D HN 0.035 nan 8.370 nan 0.000 0.494 31 T N 0.912 115.875 114.554 0.682 0.000 2.791 31 T HA 0.168 4.517 4.350 -0.001 0.000 0.288 31 T C 0.004 174.866 174.700 0.270 0.000 0.999 31 T CA -0.543 61.848 62.100 0.486 0.000 0.952 31 T CB 2.537 71.683 68.868 0.463 0.000 0.938 31 T HN -0.039 nan 8.240 nan 0.000 0.444 32 Q N 2.255 121.964 119.800 -0.153 0.000 2.327 32 Q HA 0.326 4.665 4.340 -0.001 0.000 0.254 32 Q C -0.185 175.735 176.000 -0.133 0.000 0.952 32 Q CA -0.142 55.291 55.803 -0.616 0.000 0.884 32 Q CB 0.389 28.643 28.738 -0.806 0.000 1.224 32 Q HN 0.815 nan 8.270 nan 0.000 0.422 33 F N 1.568 121.293 119.950 -0.374 0.000 2.876 33 F HA 0.299 4.826 4.527 -0.000 0.000 0.344 33 F C -0.449 175.194 175.800 -0.262 0.000 1.029 33 F CA -0.433 57.302 58.000 -0.442 0.000 1.154 33 F CB 0.179 38.733 39.000 -0.743 0.000 1.040 33 F HN 0.175 nan 8.300 nan 0.000 0.576 34 V N 0.371 119.862 119.914 -0.706 0.000 3.159 34 V HA 0.883 5.002 4.120 -0.001 0.000 0.308 34 V C -0.791 175.143 176.094 -0.267 0.000 1.190 34 V CA -1.122 60.954 62.300 -0.373 0.000 1.037 34 V CB 2.003 33.618 31.823 -0.347 0.000 1.060 34 V HN 0.634 nan 8.190 nan 0.000 0.437 35 R N 1.419 121.863 120.500 -0.093 0.000 2.716 35 R HA 0.847 5.187 4.340 -0.001 0.000 0.271 35 R C -2.373 173.990 176.300 0.104 0.000 1.028 35 R CA -0.700 55.369 56.100 -0.052 0.000 0.883 35 R CB 2.042 32.281 30.300 -0.102 0.000 1.250 35 R HN 0.986 nan 8.270 nan 0.000 0.465 36 F N 1.218 121.116 119.950 -0.087 0.000 2.623 36 F HA 0.390 4.917 4.527 -0.001 0.000 0.323 36 F C -1.900 173.868 175.800 -0.053 0.000 1.158 36 F CA -0.710 57.273 58.000 -0.028 0.000 1.030 36 F CB 2.324 41.355 39.000 0.052 0.000 1.280 36 F HN 0.690 nan 8.300 nan 0.000 0.474 37 D N 2.916 122.893 120.400 -0.704 0.000 2.549 37 D HA 0.211 4.850 4.640 -0.001 0.000 0.251 37 D C 0.690 176.600 176.300 -0.651 0.000 1.153 37 D CA 0.089 53.797 54.000 -0.487 0.000 0.861 37 D CB 2.101 42.726 40.800 -0.291 0.000 1.207 37 D HN 0.551 nan 8.370 nan 0.000 0.543 38 S N 2.517 118.022 115.700 -0.325 0.000 2.442 38 S HA -0.160 4.309 4.470 -0.001 0.000 0.236 38 S C 0.892 175.433 174.600 -0.098 0.000 1.007 38 S CA 0.839 58.971 58.200 -0.113 0.000 0.965 38 S CB 0.137 63.460 63.200 0.204 0.000 0.773 38 S HN 0.374 nan 8.310 nan 0.000 0.504 39 D N 1.828 122.162 120.400 -0.110 0.000 2.350 39 D HA 0.435 5.075 4.640 -0.001 0.000 0.213 39 D C 0.758 176.997 176.300 -0.103 0.000 1.031 39 D CA 0.459 54.414 54.000 -0.075 0.000 0.861 39 D CB 0.136 40.905 40.800 -0.052 0.000 0.926 39 D HN 0.587 nan 8.370 nan 0.000 0.520 40 A N 0.380 123.099 122.820 -0.169 0.000 2.351 40 A HA 0.538 4.858 4.320 -0.001 0.000 0.257 40 A C 1.540 179.053 177.584 -0.117 0.000 1.087 40 A CA 0.273 52.217 52.037 -0.155 0.000 0.798 40 A CB 0.708 19.581 19.000 -0.212 0.000 1.033 40 A HN 0.123 nan 8.150 nan 0.000 0.488 41 A N 1.110 123.880 122.820 -0.083 0.000 1.898 41 A HA -0.045 4.274 4.320 -0.001 0.000 0.216 41 A C 2.483 180.042 177.584 -0.041 0.000 1.181 41 A CA 2.283 54.288 52.037 -0.052 0.000 0.620 41 A CB -1.255 17.720 19.000 -0.043 0.000 0.819 41 A HN 1.734 nan 8.150 nan 0.000 0.442 42 S N -1.583 114.087 115.700 -0.051 0.000 2.365 42 S HA -0.262 4.207 4.470 -0.001 0.000 0.225 42 S C 0.951 175.567 174.600 0.026 0.000 1.039 42 S CA 1.563 59.749 58.200 -0.023 0.000 1.033 42 S CB -0.431 62.745 63.200 -0.039 0.000 0.887 42 S HN 0.595 nan 8.310 nan 0.000 0.447 43 Q N 0.227 120.035 119.800 0.012 0.000 2.487 43 Q HA -0.114 4.226 4.340 -0.001 0.000 0.279 43 Q C -0.469 175.763 176.000 0.386 0.000 1.228 43 Q CA 0.981 56.881 55.803 0.162 0.000 0.873 43 Q CB -1.678 27.150 28.738 0.150 0.000 1.260 43 Q HN 0.787 nan 8.270 nan 0.000 0.471 44 R N -0.637 120.073 120.500 0.351 0.000 2.771 44 R HA 0.576 4.916 4.340 -0.001 0.000 0.274 44 R C -0.102 176.456 176.300 0.430 0.000 0.987 44 R CA -1.201 55.108 56.100 0.348 0.000 0.908 44 R CB 1.075 31.468 30.300 0.155 0.000 1.213 44 R HN 0.100 nan 8.270 nan 0.000 0.468 45 M N 1.858 121.681 119.600 0.372 0.000 2.238 45 M HA 0.082 4.562 4.480 -0.001 0.000 0.350 45 M C -0.805 175.613 176.300 0.195 0.000 1.321 45 M CA 1.191 56.711 55.300 0.366 0.000 1.097 45 M CB 0.403 33.220 32.600 0.362 0.000 1.713 45 M HN 0.388 nan 8.290 nan 0.000 0.455 46 E N 6.386 126.624 120.200 0.063 0.000 2.288 46 E HA 0.516 4.866 4.350 -0.001 0.000 0.268 46 E C -2.576 173.884 176.600 -0.233 0.000 0.885 46 E CA -2.133 54.121 56.400 -0.243 0.000 0.767 46 E CB 1.466 31.058 29.700 -0.181 0.000 1.220 46 E HN 0.478 nan 8.360 nan 0.000 0.427 47 P HA 0.140 nan 4.420 nan 0.000 0.275 47 P C -0.275 176.917 177.300 -0.180 0.000 1.227 47 P CA -0.319 62.672 63.100 -0.181 0.000 0.781 47 P CB 1.024 32.578 31.700 -0.244 0.000 0.906 48 R N 0.744 121.140 120.500 -0.174 0.000 2.566 48 R HA 0.537 4.876 4.340 -0.001 0.000 0.388 48 R C 0.006 176.190 176.300 -0.193 0.000 0.989 48 R CA -0.277 55.713 56.100 -0.182 0.000 1.164 48 R CB 0.770 30.952 30.300 -0.198 0.000 1.459 48 R HN 0.584 nan 8.270 nan 0.000 0.553 49 A N 0.535 123.196 122.820 -0.266 0.000 2.549 49 A HA 0.610 4.929 4.320 -0.001 0.000 0.297 49 A C -2.363 175.004 177.584 -0.362 0.000 1.061 49 A CA -1.153 50.683 52.037 -0.335 0.000 0.690 49 A CB 1.913 20.582 19.000 -0.552 0.000 1.287 49 A HN -0.191 nan 8.150 nan 0.000 0.402 50 P HA -0.163 nan 4.420 nan 0.000 0.214 50 P C 1.460 178.745 177.300 -0.025 0.000 1.163 50 P CA 2.111 65.176 63.100 -0.058 0.000 0.889 50 P CB -0.145 31.588 31.700 0.055 0.000 0.790 51 W N -0.854 120.456 121.300 0.017 0.000 2.480 51 W HA -0.031 4.630 4.660 0.000 0.000 0.257 51 W C 1.200 177.735 176.519 0.027 0.000 1.235 51 W CA 0.197 57.551 57.345 0.015 0.000 1.218 51 W CB -1.405 28.049 29.460 -0.010 0.000 1.131 51 W HN -0.017 nan 8.180 nan 0.000 0.606 52 I N 1.176 121.556 120.570 -0.317 0.000 3.854 52 I HA 0.013 4.183 4.170 -0.001 0.000 0.312 52 I C 2.182 178.353 176.117 0.091 0.000 1.273 52 I CA 0.629 61.810 61.300 -0.197 0.000 1.298 52 I CB -0.186 37.588 38.000 -0.377 0.000 1.071 52 I HN -0.172 nan 8.210 nan 0.000 0.428 53 E N 0.091 120.339 120.200 0.081 0.000 2.153 53 E HA -0.242 4.108 4.350 -0.001 0.000 0.194 53 E C 1.450 178.172 176.600 0.204 0.000 0.988 53 E CA 0.893 57.390 56.400 0.161 0.000 0.811 53 E CB -0.125 29.596 29.700 0.035 0.000 0.746 53 E HN 0.593 nan 8.360 nan 0.000 0.466 54 Q N 0.616 120.499 119.800 0.140 0.000 2.431 54 Q HA -0.008 4.332 4.340 -0.001 0.000 0.210 54 Q C -0.163 175.906 176.000 0.115 0.000 0.958 54 Q CA 0.173 56.052 55.803 0.126 0.000 0.957 54 Q CB 0.325 29.125 28.738 0.104 0.000 1.007 54 Q HN 0.151 nan 8.270 nan 0.000 0.511 55 E N 0.468 120.721 120.200 0.089 0.000 2.354 55 E HA 0.169 4.519 4.350 -0.001 0.000 0.269 55 E C 0.238 176.900 176.600 0.104 0.000 1.036 55 E CA -0.028 56.335 56.400 -0.062 0.000 0.876 55 E CB 1.059 30.374 29.700 -0.642 0.000 1.009 55 E HN 0.237 nan 8.360 nan 0.000 0.416 56 G N 2.709 111.578 108.800 0.115 0.000 2.651 56 G HA2 0.097 4.056 3.960 -0.001 0.000 0.260 56 G HA3 0.097 4.056 3.960 -0.001 0.000 0.260 56 G C -1.328 173.729 174.900 0.261 0.000 1.216 56 G CA -0.784 44.426 45.100 0.184 0.000 0.913 56 G HN 0.334 nan 8.290 nan 0.000 0.535 57 P HA -0.156 nan 4.420 nan 0.000 0.218 57 P C 1.332 178.777 177.300 0.241 0.000 1.148 57 P CA 0.997 64.277 63.100 0.299 0.000 0.822 57 P CB 0.242 32.062 31.700 0.200 0.000 0.784 58 E N -0.397 119.908 120.200 0.175 0.000 2.070 58 E HA -0.220 4.130 4.350 -0.001 0.000 0.197 58 E C 2.089 178.754 176.600 0.109 0.000 1.004 58 E CA 1.230 57.709 56.400 0.131 0.000 0.805 58 E CB -0.893 28.881 29.700 0.123 0.000 0.744 58 E HN 0.263 nan 8.360 nan 0.000 0.451 59 Y N -0.464 119.807 120.300 -0.050 0.000 2.114 59 Y HA -0.244 4.306 4.550 -0.000 0.000 0.284 59 Y C 2.154 177.892 175.900 -0.270 0.000 1.143 59 Y CA 2.288 60.258 58.100 -0.217 0.000 1.135 59 Y CB -0.843 37.393 38.460 -0.372 0.000 0.980 59 Y HN 0.063 nan 8.280 nan 0.000 0.499 60 W N 0.752 122.246 121.300 0.323 0.000 2.363 60 W HA -0.173 4.487 4.660 -0.001 0.000 0.296 60 W C 2.108 178.657 176.519 0.050 0.000 1.212 60 W CA 0.876 58.332 57.345 0.185 0.000 1.260 60 W CB -0.235 29.334 29.460 0.183 0.000 1.131 60 W HN 0.072 nan 8.180 nan 0.000 0.530 61 D N -0.531 120.004 120.400 0.224 0.000 2.149 61 D HA -0.087 4.553 4.640 -0.001 0.000 0.201 61 D C 2.363 178.679 176.300 0.027 0.000 0.972 61 D CA 1.652 55.726 54.000 0.123 0.000 0.835 61 D CB -0.970 39.891 40.800 0.103 0.000 0.966 61 D HN 0.229 nan 8.370 nan 0.000 0.476 62 G N 1.187 109.961 108.800 -0.042 0.000 2.404 62 G HA2 -0.222 3.737 3.960 -0.001 0.000 0.215 62 G HA3 -0.222 3.737 3.960 -0.001 0.000 0.215 62 G C 1.535 176.323 174.900 -0.186 0.000 1.174 62 G CA 0.423 45.449 45.100 -0.123 0.000 0.780 62 G HN 0.131 nan 8.290 nan 0.000 0.537 63 E N 0.468 120.497 120.200 -0.284 0.000 2.150 63 E HA -0.072 4.278 4.350 -0.001 0.000 0.193 63 E C 2.753 179.266 176.600 -0.145 0.000 0.985 63 E CA 1.170 57.402 56.400 -0.280 0.000 0.814 63 E CB -0.659 28.807 29.700 -0.390 0.000 0.752 63 E HN 0.328 nan 8.360 nan 0.000 0.466 64 T N 1.221 115.751 114.554 -0.040 0.000 2.708 64 T HA -0.159 4.191 4.350 -0.001 0.000 0.266 64 T C 1.941 176.575 174.700 -0.110 0.000 1.037 64 T CA 1.358 63.437 62.100 -0.036 0.000 1.146 64 T CB -0.110 68.807 68.868 0.082 0.000 0.865 64 T HN 0.153 nan 8.240 nan 0.000 0.435 65 R N 1.122 121.582 120.500 -0.067 0.000 2.083 65 R HA -0.109 4.230 4.340 -0.001 0.000 0.237 65 R C 2.263 178.510 176.300 -0.088 0.000 1.137 65 R CA 1.570 57.631 56.100 -0.065 0.000 0.951 65 R CB -0.080 30.193 30.300 -0.045 0.000 0.851 65 R HN 0.329 nan 8.270 nan 0.000 0.434 66 K N -0.260 120.077 120.400 -0.105 0.000 2.155 66 K HA -0.059 4.260 4.320 -0.001 0.000 0.203 66 K C 1.986 178.551 176.600 -0.058 0.000 1.052 66 K CA 0.977 57.223 56.287 -0.068 0.000 0.948 66 K CB -0.079 32.362 32.500 -0.099 0.000 0.728 66 K HN 0.069 nan 8.250 nan 0.000 0.448 67 V N 1.910 121.698 119.914 -0.211 0.000 2.427 67 V HA -0.224 3.895 4.120 -0.001 0.000 0.248 67 V C 1.775 177.708 176.094 -0.267 0.000 1.051 67 V CA 1.721 63.861 62.300 -0.266 0.000 1.048 67 V CB -0.164 31.409 31.823 -0.416 0.000 0.666 67 V HN 0.241 nan 8.190 nan 0.000 0.456 68 K N 0.051 120.253 120.400 -0.330 0.000 2.097 68 K HA -0.099 4.221 4.320 -0.001 0.000 0.206 68 K C 2.209 178.722 176.600 -0.144 0.000 1.049 68 K CA 1.413 57.560 56.287 -0.233 0.000 0.933 68 K CB -0.380 32.044 32.500 -0.126 0.000 0.717 68 K HN 0.557 nan 8.250 nan 0.000 0.442 69 A N 0.853 123.621 122.820 -0.086 0.000 1.930 69 A HA -0.171 4.149 4.320 -0.001 0.000 0.217 69 A C 1.656 179.179 177.584 -0.101 0.000 1.175 69 A CA 1.417 53.409 52.037 -0.076 0.000 0.627 69 A CB -0.605 18.366 19.000 -0.050 0.000 0.815 69 A HN 0.250 nan 8.150 nan 0.000 0.443 70 H N -0.717 118.233 119.070 -0.201 0.000 2.321 70 H HA -0.076 4.480 4.556 -0.001 0.000 0.300 70 H C 2.638 177.746 175.328 -0.368 0.000 1.087 70 H CA 1.623 57.558 56.048 -0.188 0.000 1.319 70 H CB -0.301 29.401 29.762 -0.100 0.000 1.379 70 H HN 0.489 nan 8.280 nan 0.000 0.501 71 S N -0.169 115.129 115.700 -0.670 0.000 2.365 71 S HA -0.268 4.202 4.470 -0.001 0.000 0.225 71 S C 2.194 176.507 174.600 -0.478 0.000 1.039 71 S CA 1.726 59.168 58.200 -1.263 0.000 1.033 71 S CB -0.135 62.619 63.200 -0.744 0.000 0.887 71 S HN 0.362 nan 8.310 nan 0.000 0.447 72 Q N 0.548 120.190 119.800 -0.263 0.000 2.170 72 Q HA -0.037 4.303 4.340 -0.001 0.000 0.203 72 Q C 2.072 177.987 176.000 -0.142 0.000 0.976 72 Q CA 2.178 57.890 55.803 -0.152 0.000 0.858 72 Q CB -1.012 27.658 28.738 -0.113 0.000 0.907 72 Q HN 0.582 nan 8.270 nan 0.000 0.433 73 T N -0.688 113.756 114.554 -0.182 0.000 2.737 73 T HA -0.123 4.226 4.350 -0.001 0.000 0.265 73 T C 1.108 175.689 174.700 -0.199 0.000 1.038 73 T CA 1.634 63.607 62.100 -0.212 0.000 1.144 73 T CB -0.362 68.317 68.868 -0.314 0.000 0.866 73 T HN 0.488 nan 8.240 nan 0.000 0.434 74 H N 0.287 119.297 119.070 -0.101 0.000 2.521 74 H HA 0.141 4.696 4.556 -0.001 0.000 0.286 74 H C 2.318 177.648 175.328 0.003 0.000 1.034 74 H CA 0.793 56.850 56.048 0.015 0.000 1.278 74 H CB 0.027 29.843 29.762 0.090 0.000 1.386 74 H HN 0.153 nan 8.280 nan 0.000 0.567 75 R N 0.373 120.890 120.500 0.029 0.000 2.119 75 R HA -0.044 4.296 4.340 -0.001 0.000 0.222 75 R C 1.298 177.593 176.300 -0.009 0.000 1.088 75 R CA 0.814 56.926 56.100 0.020 0.000 0.984 75 R CB 0.153 30.444 30.300 -0.015 0.000 0.884 75 R HN 0.193 nan 8.270 nan 0.000 0.447 76 V N 1.122 121.008 119.914 -0.047 0.000 2.599 76 V HA -0.114 4.006 4.120 -0.001 0.000 0.245 76 V C 1.507 177.536 176.094 -0.108 0.000 1.046 76 V CA 1.420 63.676 62.300 -0.074 0.000 1.065 76 V CB -0.128 31.642 31.823 -0.088 0.000 0.703 76 V HN 0.281 nan 8.190 nan 0.000 0.464 77 D N 0.602 120.941 120.400 -0.101 0.000 2.117 77 D HA -0.145 4.495 4.640 -0.001 0.000 0.197 77 D C 2.172 178.369 176.300 -0.170 0.000 0.987 77 D CA 1.258 55.168 54.000 -0.151 0.000 0.829 77 D CB -0.171 40.602 40.800 -0.045 0.000 0.961 77 D HN 0.319 nan 8.370 nan 0.000 0.460 78 L N 0.631 121.827 121.223 -0.045 0.000 2.043 78 L HA -0.147 4.193 4.340 -0.001 0.000 0.212 78 L C 2.582 179.401 176.870 -0.086 0.000 1.075 78 L CA 1.572 56.404 54.840 -0.013 0.000 0.752 78 L CB -0.613 41.500 42.059 0.090 0.000 0.891 78 L HN 0.095 nan 8.230 nan 0.000 0.432 79 G N -1.428 107.317 108.800 -0.092 0.000 2.403 79 G HA2 -0.167 3.793 3.960 -0.001 0.000 0.216 79 G HA3 -0.167 3.793 3.960 -0.001 0.000 0.216 79 G C 1.562 176.349 174.900 -0.189 0.000 1.154 79 G CA 0.982 46.022 45.100 -0.101 0.000 0.784 79 G HN 0.274 nan 8.290 nan 0.000 0.538 80 T N 1.690 116.069 114.554 -0.291 0.000 2.674 80 T HA -0.064 4.285 4.350 -0.001 0.000 0.265 80 T C 2.424 176.710 174.700 -0.689 0.000 1.039 80 T CA 0.990 62.787 62.100 -0.504 0.000 1.150 80 T CB -0.285 68.212 68.868 -0.618 0.000 0.864 80 T HN 0.132 nan 8.240 nan 0.000 0.427 81 L N 0.748 121.584 121.223 -0.644 0.000 2.083 81 L HA -0.072 4.267 4.340 -0.001 0.000 0.209 81 L C 2.875 179.620 176.870 -0.207 0.000 1.083 81 L CA 1.209 55.704 54.840 -0.573 0.000 0.752 81 L CB -0.567 40.889 42.059 -1.004 0.000 0.899 81 L HN 0.194 nan 8.230 nan 0.000 0.433 82 R N 0.498 120.879 120.500 -0.198 0.000 2.127 82 R HA -0.159 4.181 4.340 -0.001 0.000 0.238 82 R C 2.064 178.361 176.300 -0.006 0.000 1.134 82 R CA 1.647 57.694 56.100 -0.090 0.000 0.975 82 R CB -0.331 29.927 30.300 -0.071 0.000 0.865 82 R HN 0.396 nan 8.270 nan 0.000 0.447 83 G N -0.812 107.965 108.800 -0.038 0.000 2.459 83 G HA2 -0.177 3.783 3.960 -0.001 0.000 0.213 83 G HA3 -0.177 3.783 3.960 -0.001 0.000 0.213 83 G C 0.893 175.859 174.900 0.109 0.000 1.155 83 G CA -0.080 45.036 45.100 0.027 0.000 0.811 83 G HN 0.242 nan 8.290 nan 0.000 0.534 84 Y N 0.092 120.303 120.300 -0.148 0.000 2.315 84 Y HA -0.033 4.517 4.550 -0.001 0.000 0.288 84 Y C 1.637 177.299 175.900 -0.397 0.000 1.154 84 Y CA 0.074 57.993 58.100 -0.301 0.000 1.229 84 Y CB -0.386 37.811 38.460 -0.438 0.000 0.980 84 Y HN 0.337 nan 8.280 nan 0.000 0.540 85 Y N -0.856 119.517 120.300 0.122 0.000 2.507 85 Y HA 0.195 4.744 4.550 -0.001 0.000 0.254 85 Y C 0.696 176.635 175.900 0.066 0.000 1.171 85 Y CA -0.683 57.476 58.100 0.098 0.000 1.238 85 Y CB -0.153 38.387 38.460 0.134 0.000 1.148 85 Y HN -0.036 nan 8.280 nan 0.000 0.525 86 N N 2.643 121.431 118.700 0.147 0.000 2.629 86 N HA -0.230 4.510 4.740 -0.001 0.000 0.278 86 N C -0.949 174.631 175.510 0.117 0.000 1.102 86 N CA 0.760 53.871 53.050 0.101 0.000 0.759 86 N CB -0.513 38.019 38.487 0.076 0.000 0.911 86 N HN 0.563 nan 8.380 nan 0.000 0.553 87 Q N 0.086 119.948 119.800 0.104 0.000 2.348 87 Q HA 0.409 4.748 4.340 -0.001 0.000 0.271 87 Q C -0.090 175.970 176.000 0.100 0.000 1.067 87 Q CA -0.675 55.193 55.803 0.108 0.000 0.839 87 Q CB 1.713 30.485 28.738 0.056 0.000 1.354 87 Q HN 0.386 nan 8.270 nan 0.000 0.447 88 S N 0.265 116.039 115.700 0.123 0.000 2.579 88 S HA -0.059 4.411 4.470 -0.001 0.000 0.275 88 S C 0.750 175.422 174.600 0.119 0.000 1.345 88 S CA -0.020 58.241 58.200 0.102 0.000 1.031 88 S CB 0.733 63.987 63.200 0.090 0.000 0.892 88 S HN 0.761 nan 8.310 nan 0.000 0.529 89 E N 2.207 122.458 120.200 0.085 0.000 2.502 89 E HA 0.084 4.434 4.350 -0.001 0.000 0.194 89 E C 1.458 178.108 176.600 0.084 0.000 1.062 89 E CA 0.558 57.008 56.400 0.083 0.000 0.867 89 E CB -0.219 29.514 29.700 0.055 0.000 0.888 89 E HN 0.724 nan 8.360 nan 0.000 0.510 90 A N 0.517 123.385 122.820 0.079 0.000 1.943 90 A HA 0.205 4.524 4.320 -0.001 0.000 0.213 90 A C 1.462 179.075 177.584 0.047 0.000 1.181 90 A CA 0.640 52.710 52.037 0.055 0.000 0.653 90 A CB -0.349 18.675 19.000 0.040 0.000 0.833 90 A HN 0.283 nan 8.150 nan 0.000 0.451 91 G N -0.294 108.548 108.800 0.071 0.000 2.544 91 G HA2 0.381 4.341 3.960 -0.001 0.000 0.242 91 G HA3 0.381 4.341 3.960 -0.001 0.000 0.242 91 G C -0.001 174.846 174.900 -0.087 0.000 1.247 91 G CA 0.504 45.587 45.100 -0.028 0.000 0.840 91 G HN 0.335 nan 8.290 nan 0.000 0.578 92 S N 0.479 116.037 115.700 -0.236 0.000 2.438 92 S HA 0.508 4.978 4.470 -0.001 0.000 0.293 92 S C -0.466 173.902 174.600 -0.387 0.000 1.141 92 S CA -0.720 57.376 58.200 -0.174 0.000 1.080 92 S CB 0.116 63.253 63.200 -0.105 0.000 0.978 92 S HN 0.618 nan 8.310 nan 0.000 0.479 93 H N 1.589 120.673 119.070 0.023 0.000 2.670 93 H HA 0.606 5.162 4.556 -0.001 0.000 0.361 93 H C -0.310 175.039 175.328 0.035 0.000 1.169 93 H CA -0.554 55.488 56.048 -0.011 0.000 1.198 93 H CB 1.922 31.731 29.762 0.079 0.000 1.700 93 H HN 0.478 nan 8.280 nan 0.000 0.542 94 T N 1.802 116.415 114.554 0.097 0.000 2.848 94 T HA 0.483 4.833 4.350 -0.001 0.000 0.285 94 T C -0.746 174.081 174.700 0.212 0.000 0.995 94 T CA -0.886 61.283 62.100 0.115 0.000 0.970 94 T CB 0.963 69.845 68.868 0.023 0.000 0.976 94 T HN 0.505 nan 8.240 nan 0.000 0.441 95 V N 1.425 121.491 119.914 0.254 0.000 2.604 95 V HA 0.764 4.884 4.120 -0.001 0.000 0.305 95 V C -0.964 175.194 176.094 0.106 0.000 1.043 95 V CA -0.897 61.570 62.300 0.278 0.000 0.888 95 V CB 1.736 33.780 31.823 0.368 0.000 0.995 95 V HN 0.866 nan 8.190 nan 0.000 0.429 96 Q N 2.873 122.663 119.800 -0.017 0.000 2.375 96 Q HA 0.657 4.996 4.340 -0.001 0.000 0.271 96 Q C -0.986 174.886 176.000 -0.213 0.000 1.074 96 Q CA -0.693 55.083 55.803 -0.045 0.000 0.808 96 Q CB 3.309 32.069 28.738 0.037 0.000 1.327 96 Q HN 0.851 nan 8.270 nan 0.000 0.441 97 R N 2.515 123.001 120.500 -0.024 0.000 2.628 97 R HA 0.620 4.960 4.340 -0.001 0.000 0.288 97 R C -1.676 174.778 176.300 0.256 0.000 0.980 97 R CA -0.615 55.522 56.100 0.062 0.000 0.891 97 R CB 1.621 32.065 30.300 0.241 0.000 1.188 97 R HN 0.575 nan 8.270 nan 0.000 0.450 98 M N 5.172 124.881 119.600 0.182 0.000 2.324 98 M HA 0.339 4.819 4.480 -0.001 0.000 0.288 98 M C -2.163 174.241 176.300 0.174 0.000 1.097 98 M CA -0.682 54.658 55.300 0.068 0.000 0.928 98 M CB 1.763 34.398 32.600 0.059 0.000 1.648 98 M HN 0.682 nan 8.290 nan 0.000 0.460 99 Y N 1.666 122.081 120.300 0.191 0.000 2.571 99 Y HA 0.936 5.486 4.550 -0.001 0.000 0.341 99 Y C -0.563 175.554 175.900 0.362 0.000 1.076 99 Y CA -0.689 57.623 58.100 0.353 0.000 1.029 99 Y CB 1.162 39.954 38.460 0.554 0.000 1.308 99 Y HN 0.961 nan 8.280 nan 0.000 0.461 100 G N -0.398 108.839 108.800 0.728 0.000 2.315 100 G HA2 0.500 4.459 3.960 -0.001 0.000 0.294 100 G HA3 0.500 4.459 3.960 -0.001 0.000 0.294 100 G C -1.609 173.633 174.900 0.570 0.000 1.300 100 G CA -0.407 45.048 45.100 0.592 0.000 0.843 100 G HN 1.629 nan 8.290 nan 0.000 0.527 101 c N -0.928 117.932 118.600 0.433 0.000 2.994 101 c HA 0.930 5.500 4.570 -0.001 0.000 0.304 101 c C -1.366 172.878 174.090 0.257 0.000 1.273 101 c CA -1.186 55.378 56.329 0.391 0.000 1.537 101 c CB 1.801 44.543 42.510 0.387 0.000 2.001 101 c HN 0.719 nan 8.230 nan 0.000 0.471 102 D N 1.031 121.517 120.400 0.142 0.000 2.481 102 D HA 0.663 5.302 4.640 -0.001 0.000 0.244 102 D C -0.265 176.009 176.300 -0.044 0.000 1.057 102 D CA -0.071 53.964 54.000 0.059 0.000 0.848 102 D CB 2.160 42.996 40.800 0.061 0.000 1.388 102 D HN 0.911 nan 8.370 nan 0.000 0.475 103 V N -1.313 118.608 119.914 0.012 0.000 2.960 103 V HA 0.960 5.080 4.120 -0.001 0.000 0.315 103 V C 0.675 176.803 176.094 0.057 0.000 1.087 103 V CA -0.779 61.544 62.300 0.038 0.000 0.982 103 V CB 1.526 33.398 31.823 0.081 0.000 1.039 103 V HN 0.497 nan 8.190 nan 0.000 0.437 104 G N 1.189 110.039 108.800 0.083 0.000 2.516 104 G HA2 0.364 4.323 3.960 -0.001 0.000 0.276 104 G HA3 0.364 4.323 3.960 -0.001 0.000 0.276 104 G C 1.064 176.069 174.900 0.176 0.000 1.390 104 G CA 0.128 45.277 45.100 0.081 0.000 1.050 104 G HN 1.549 nan 8.290 nan 0.000 0.519 105 S N -0.740 115.035 115.700 0.125 0.000 2.447 105 S HA -0.128 4.342 4.470 -0.001 0.000 0.233 105 S C 1.327 176.041 174.600 0.189 0.000 1.006 105 S CA 1.566 59.862 58.200 0.160 0.000 0.957 105 S CB -0.170 63.065 63.200 0.058 0.000 0.773 105 S HN 0.632 nan 8.310 nan 0.000 0.507 106 D N -1.287 119.204 120.400 0.151 0.000 2.325 106 D HA 0.003 4.643 4.640 -0.001 0.000 0.225 106 D C -0.178 176.265 176.300 0.239 0.000 1.096 106 D CA -0.470 53.583 54.000 0.089 0.000 0.844 106 D CB -0.881 39.952 40.800 0.055 0.000 0.925 106 D HN 0.383 nan 8.370 nan 0.000 0.513 107 W N 0.849 122.181 121.300 0.054 0.000 4.233 107 W HA -0.260 4.400 4.660 0.001 0.000 0.328 107 W C -0.221 176.334 176.519 0.061 0.000 1.212 107 W CA -0.389 56.994 57.345 0.064 0.000 0.752 107 W CB -2.467 27.017 29.460 0.039 0.000 2.277 107 W HN 0.125 nan 8.180 nan 0.000 1.465 108 R N 0.005 120.657 120.500 0.253 0.000 2.536 108 R HA 0.446 4.786 4.340 -0.001 0.000 0.279 108 R C 0.265 176.676 176.300 0.185 0.000 1.001 108 R CA -1.263 54.954 56.100 0.195 0.000 1.027 108 R CB 0.611 30.998 30.300 0.145 0.000 1.096 108 R HN -0.159 nan 8.270 nan 0.000 0.502 109 F N 2.350 122.335 119.950 0.058 0.000 2.623 109 F HA -0.134 4.392 4.527 -0.001 0.000 0.383 109 F C 0.605 176.427 175.800 0.037 0.000 1.077 109 F CA 0.347 58.371 58.000 0.041 0.000 1.268 109 F CB 0.486 39.499 39.000 0.021 0.000 1.053 109 F HN 0.378 nan 8.300 nan 0.000 0.571 110 L N 5.877 126.661 121.223 -0.731 0.000 2.586 110 L HA 0.391 4.730 4.340 -0.001 0.000 0.204 110 L C -0.029 176.328 176.870 -0.856 0.000 1.053 110 L CA 0.948 55.464 54.840 -0.541 0.000 0.856 110 L CB -0.264 41.639 42.059 -0.261 0.000 1.192 110 L HN 0.774 nan 8.230 nan 0.000 0.484 111 R N -1.736 118.038 120.500 -1.210 0.000 2.709 111 R HA 0.632 4.971 4.340 -0.001 0.000 0.270 111 R C -0.895 175.067 176.300 -0.563 0.000 1.038 111 R CA -0.515 55.058 56.100 -0.878 0.000 0.872 111 R CB 0.518 30.520 30.300 -0.497 0.000 1.259 111 R HN 0.010 nan 8.270 nan 0.000 0.473 112 G N 0.700 109.412 108.800 -0.147 0.000 2.519 112 G HA2 0.720 4.679 3.960 -0.001 0.000 0.307 112 G HA3 0.720 4.679 3.960 -0.001 0.000 0.307 112 G C -1.799 173.027 174.900 -0.123 0.000 1.266 112 G CA -0.679 44.520 45.100 0.165 0.000 0.970 112 G HN 0.365 nan 8.290 nan 0.000 0.481 113 Y N -1.044 119.434 120.300 0.297 0.000 2.581 113 Y HA 0.676 5.225 4.550 -0.001 0.000 0.345 113 Y C -0.407 175.757 175.900 0.440 0.000 1.036 113 Y CA -1.105 57.173 58.100 0.297 0.000 1.042 113 Y CB 2.846 41.448 38.460 0.236 0.000 1.289 113 Y HN 0.748 nan 8.280 nan 0.000 0.471 114 H N 0.516 119.885 119.070 0.498 0.000 3.139 114 H HA 0.385 4.941 4.556 -0.001 0.000 0.322 114 H C -1.656 174.014 175.328 0.570 0.000 1.345 114 H CA -0.387 55.982 56.048 0.535 0.000 1.637 114 H CB 0.600 30.629 29.762 0.444 0.000 1.959 114 H HN 0.744 nan 8.280 nan 0.000 0.586 115 Q N 2.335 122.346 119.800 0.352 0.000 2.359 115 Q HA 0.469 4.809 4.340 -0.001 0.000 0.275 115 Q C -1.430 174.816 176.000 0.409 0.000 1.082 115 Q CA -1.191 54.857 55.803 0.408 0.000 0.849 115 Q CB 3.025 31.967 28.738 0.340 0.000 1.377 115 Q HN 0.490 nan 8.270 nan 0.000 0.452 116 Y N -0.383 120.119 120.300 0.337 0.000 2.470 116 Y HA 0.659 5.209 4.550 -0.001 0.000 0.341 116 Y C -1.588 174.517 175.900 0.341 0.000 1.021 116 Y CA -0.591 57.715 58.100 0.344 0.000 1.025 116 Y CB 1.987 40.693 38.460 0.410 0.000 1.266 116 Y HN 0.746 nan 8.280 nan 0.000 0.448 117 A N 3.730 126.794 122.820 0.406 0.000 2.454 117 A HA 0.724 5.044 4.320 -0.001 0.000 0.302 117 A C -2.595 175.232 177.584 0.404 0.000 1.079 117 A CA -0.606 51.664 52.037 0.387 0.000 0.731 117 A CB 1.402 20.538 19.000 0.227 0.000 1.299 117 A HN 0.622 nan 8.150 nan 0.000 0.413 118 Y N 1.053 121.466 120.300 0.190 0.000 2.361 118 Y HA 0.411 4.961 4.550 -0.001 0.000 0.337 118 Y C -0.174 175.753 175.900 0.046 0.000 0.965 118 Y CA -1.156 56.993 58.100 0.081 0.000 1.091 118 Y CB 1.208 39.650 38.460 -0.030 0.000 1.182 118 Y HN 0.894 nan 8.280 nan 0.000 0.450 119 D N 4.545 124.738 120.400 -0.344 0.000 2.737 119 D HA -0.206 4.433 4.640 -0.001 0.000 0.233 119 D C 1.221 177.441 176.300 -0.133 0.000 1.155 119 D CA 2.041 55.848 54.000 -0.321 0.000 0.667 119 D CB -1.026 39.461 40.800 -0.521 0.000 1.060 119 D HN 1.248 nan 8.370 nan 0.000 0.427 120 G N -0.915 107.864 108.800 -0.034 0.000 2.217 120 G HA2 -0.338 3.622 3.960 -0.001 0.000 0.246 120 G HA3 -0.338 3.622 3.960 -0.001 0.000 0.246 120 G C 0.324 175.252 174.900 0.047 0.000 0.990 120 G CA 0.593 45.696 45.100 0.005 0.000 0.627 120 G HN 0.465 nan 8.290 nan 0.000 0.522 121 K N 1.080 121.524 120.400 0.073 0.000 2.164 121 K HA 0.412 4.732 4.320 -0.001 0.000 0.258 121 K C -0.580 176.148 176.600 0.212 0.000 0.951 121 K CA -0.954 55.406 56.287 0.122 0.000 0.844 121 K CB 1.168 33.733 32.500 0.108 0.000 1.099 121 K HN 0.105 nan 8.250 nan 0.000 0.435 122 D N 1.401 121.923 120.400 0.203 0.000 2.472 122 D HA -0.101 4.539 4.640 -0.001 0.000 0.237 122 D C 0.016 176.514 176.300 0.331 0.000 1.141 122 D CA 0.858 55.011 54.000 0.256 0.000 0.875 122 D CB 0.614 41.532 40.800 0.197 0.000 1.192 122 D HN 0.516 nan 8.370 nan 0.000 0.450 123 Y N 2.429 122.873 120.300 0.241 0.000 2.808 123 Y HA 0.368 4.917 4.550 -0.001 0.000 0.244 123 Y C 0.095 176.074 175.900 0.132 0.000 1.033 123 Y CA 0.079 58.303 58.100 0.208 0.000 1.415 123 Y CB 0.638 39.257 38.460 0.264 0.000 1.420 123 Y HN 0.408 nan 8.280 nan 0.000 0.484 124 I N 0.723 121.409 120.570 0.194 0.000 2.827 124 I HA 0.676 4.846 4.170 -0.001 0.000 0.298 124 I C -1.868 174.498 176.117 0.416 0.000 1.235 124 I CA -0.968 60.394 61.300 0.103 0.000 1.021 124 I CB 2.097 39.965 38.000 -0.220 0.000 1.259 124 I HN 0.201 nan 8.210 nan 0.000 0.427 125 A N 5.921 129.041 122.820 0.500 0.000 2.547 125 A HA 0.626 4.945 4.320 -0.001 0.000 0.297 125 A C -1.867 176.060 177.584 0.572 0.000 1.056 125 A CA -0.523 51.855 52.037 0.570 0.000 0.688 125 A CB 1.616 20.843 19.000 0.379 0.000 1.282 125 A HN 0.657 nan 8.150 nan 0.000 0.400 126 L N 1.541 123.009 121.223 0.408 0.000 2.367 126 L HA 0.373 4.713 4.340 -0.001 0.000 0.275 126 L C 0.400 177.230 176.870 -0.067 0.000 1.129 126 L CA 0.456 55.181 54.840 -0.192 0.000 0.839 126 L CB 0.223 42.096 42.059 -0.311 0.000 1.133 126 L HN 0.680 nan 8.230 nan 0.000 0.453 127 K N 3.220 123.526 120.400 -0.157 0.000 2.168 127 K HA 0.041 4.361 4.320 -0.001 0.000 0.258 127 K C 0.873 177.420 176.600 -0.087 0.000 1.010 127 K CA -0.065 56.183 56.287 -0.065 0.000 0.929 127 K CB 0.814 33.283 32.500 -0.051 0.000 0.998 127 K HN 0.745 nan 8.250 nan 0.000 0.479 128 E N 1.451 121.616 120.200 -0.059 0.000 2.187 128 E HA -0.279 4.070 4.350 -0.001 0.000 0.199 128 E C 0.852 177.421 176.600 -0.052 0.000 1.004 128 E CA 2.197 58.550 56.400 -0.077 0.000 0.813 128 E CB 0.061 29.723 29.700 -0.063 0.000 0.736 128 E HN 0.623 nan 8.360 nan 0.000 0.468 129 D N -0.043 120.326 120.400 -0.051 0.000 2.371 129 D HA -0.155 4.485 4.640 -0.001 0.000 0.221 129 D C 1.002 177.265 176.300 -0.062 0.000 0.986 129 D CA 0.533 54.510 54.000 -0.039 0.000 0.899 129 D CB -0.370 40.409 40.800 -0.035 0.000 0.902 129 D HN 0.426 nan 8.370 nan 0.000 0.530 130 L N -1.574 119.583 121.223 -0.110 0.000 4.001 130 L HA -0.307 4.032 4.340 -0.001 0.000 0.413 130 L C 0.937 177.693 176.870 -0.189 0.000 1.185 130 L CA 0.643 55.390 54.840 -0.156 0.000 0.963 130 L CB -1.631 40.383 42.059 -0.075 0.000 1.976 130 L HN 0.245 nan 8.230 nan 0.000 0.939 131 R N -1.493 118.887 120.500 -0.199 0.000 2.612 131 R HA 0.203 4.543 4.340 -0.001 0.000 0.260 131 R C 0.616 176.811 176.300 -0.175 0.000 0.943 131 R CA 0.716 56.730 56.100 -0.144 0.000 1.036 131 R CB 0.988 31.255 30.300 -0.056 0.000 1.520 131 R HN 0.418 nan 8.270 nan 0.000 0.563 132 S N -0.599 114.956 115.700 -0.243 0.000 2.638 132 S HA 0.613 5.083 4.470 -0.001 0.000 0.302 132 S C -1.098 173.318 174.600 -0.307 0.000 1.096 132 S CA -0.870 57.234 58.200 -0.159 0.000 0.953 132 S CB 1.476 64.662 63.200 -0.023 0.000 1.107 132 S HN 0.168 nan 8.310 nan 0.000 0.503 133 W N 0.024 121.372 121.300 0.080 0.000 2.719 133 W HA 0.586 5.246 4.660 -0.000 0.000 0.352 133 W C -0.387 176.160 176.519 0.047 0.000 1.085 133 W CA -0.654 56.745 57.345 0.089 0.000 1.187 133 W CB 1.875 31.392 29.460 0.096 0.000 1.417 133 W HN 0.526 nan 8.180 nan 0.000 0.557 134 T N 2.527 117.275 114.554 0.322 0.000 2.821 134 T HA 0.548 4.897 4.350 -0.001 0.000 0.307 134 T C -0.285 174.482 174.700 0.111 0.000 1.034 134 T CA -0.413 61.792 62.100 0.175 0.000 0.953 134 T CB 0.220 69.182 68.868 0.156 0.000 0.968 134 T HN 0.470 nan 8.240 nan 0.000 0.462 135 A N 2.730 125.558 122.820 0.013 0.000 2.269 135 A HA 0.728 5.048 4.320 -0.001 0.000 0.302 135 A C 1.416 178.943 177.584 -0.095 0.000 1.266 135 A CA -0.413 51.545 52.037 -0.131 0.000 0.894 135 A CB 0.195 19.065 19.000 -0.216 0.000 1.147 135 A HN 0.933 nan 8.150 nan 0.000 0.537 136 A N 3.027 125.786 122.820 -0.102 0.000 1.834 136 A HA 0.019 4.338 4.320 -0.001 0.000 0.216 136 A C 1.077 178.654 177.584 -0.012 0.000 1.203 136 A CA 2.217 54.247 52.037 -0.012 0.000 0.621 136 A CB -0.561 18.473 19.000 0.056 0.000 0.841 136 A HN 0.872 nan 8.150 nan 0.000 0.446 137 D N -3.682 116.698 120.400 -0.034 0.000 2.720 137 D HA 0.383 5.023 4.640 -0.001 0.000 0.232 137 D C 1.041 177.292 176.300 -0.082 0.000 1.173 137 D CA -0.588 53.411 54.000 -0.002 0.000 1.082 137 D CB -0.181 40.685 40.800 0.110 0.000 1.235 137 D HN -0.012 nan 8.370 nan 0.000 0.636 138 M N -0.297 119.264 119.600 -0.066 0.000 2.193 138 M HA 0.130 4.609 4.480 -0.001 0.000 0.265 138 M C 2.040 178.202 176.300 -0.229 0.000 1.071 138 M CA 1.348 56.571 55.300 -0.128 0.000 1.140 138 M CB -1.200 31.341 32.600 -0.097 0.000 1.369 138 M HN 0.615 nan 8.290 nan 0.000 0.423 139 A N 0.374 123.053 122.820 -0.236 0.000 1.877 139 A HA -0.048 4.271 4.320 -0.001 0.000 0.216 139 A C 2.369 179.775 177.584 -0.295 0.000 1.186 139 A CA 2.191 54.028 52.037 -0.333 0.000 0.620 139 A CB -1.039 17.721 19.000 -0.399 0.000 0.822 139 A HN 0.473 nan 8.150 nan 0.000 0.443 140 A N -0.907 121.676 122.820 -0.396 0.000 1.986 140 A HA -0.259 4.060 4.320 -0.001 0.000 0.220 140 A C 2.092 179.283 177.584 -0.654 0.000 1.171 140 A CA 1.799 53.294 52.037 -0.904 0.000 0.640 140 A CB -0.569 17.898 19.000 -0.889 0.000 0.811 140 A HN 0.688 nan 8.150 nan 0.000 0.451 141 Q N -1.179 118.322 119.800 -0.498 0.000 2.167 141 Q HA -0.105 4.234 4.340 -0.001 0.000 0.202 141 Q C 2.078 177.559 176.000 -0.865 0.000 0.970 141 Q CA 1.670 57.106 55.803 -0.611 0.000 0.855 141 Q CB -0.241 28.257 28.738 -0.400 0.000 0.911 141 Q HN 0.723 nan 8.270 nan 0.000 0.438 142 T N 0.185 114.401 114.554 -0.564 0.000 2.746 142 T HA -0.130 4.220 4.350 -0.001 0.000 0.267 142 T C 1.894 176.346 174.700 -0.414 0.000 1.039 142 T CA 1.701 63.546 62.100 -0.424 0.000 1.142 142 T CB -0.358 68.197 68.868 -0.521 0.000 0.866 142 T HN 0.297 nan 8.240 nan 0.000 0.444 143 T N 1.557 115.831 114.554 -0.467 0.000 2.788 143 T HA -0.067 4.283 4.350 -0.001 0.000 0.268 143 T C 1.956 176.131 174.700 -0.876 0.000 1.044 143 T CA 1.195 62.901 62.100 -0.656 0.000 1.139 143 T CB -0.157 68.249 68.868 -0.770 0.000 0.867 143 T HN 0.414 nan 8.240 nan 0.000 0.454 144 K N 0.150 120.079 120.400 -0.785 0.000 2.057 144 K HA -0.188 4.132 4.320 -0.001 0.000 0.207 144 K C 2.193 178.580 176.600 -0.355 0.000 1.049 144 K CA 1.380 57.284 56.287 -0.638 0.000 0.931 144 K CB -0.110 32.093 32.500 -0.495 0.000 0.714 144 K HN 0.413 nan 8.250 nan 0.000 0.440 145 H N 0.427 119.367 119.070 -0.217 0.000 2.389 145 H HA -0.087 4.469 4.556 -0.001 0.000 0.299 145 H C 1.965 177.230 175.328 -0.105 0.000 1.081 145 H CA 1.326 57.297 56.048 -0.129 0.000 1.345 145 H CB -0.095 29.593 29.762 -0.124 0.000 1.393 145 H HN 0.260 nan 8.280 nan 0.000 0.520 146 K N -0.022 120.357 120.400 -0.034 0.000 2.103 146 K HA -0.127 4.193 4.320 -0.001 0.000 0.204 146 K C 1.753 178.430 176.600 0.129 0.000 1.052 146 K CA 0.833 57.127 56.287 0.011 0.000 0.945 146 K CB 0.047 32.531 32.500 -0.027 0.000 0.722 146 K HN 0.136 nan 8.250 nan 0.000 0.443 147 W N 1.730 122.885 121.300 -0.242 0.000 2.476 147 W HA 0.034 4.694 4.660 -0.001 0.000 0.281 147 W C 1.749 178.184 176.519 -0.139 0.000 1.230 147 W CA 0.376 57.557 57.345 -0.274 0.000 1.287 147 W CB -0.467 28.618 29.460 -0.626 0.000 1.108 147 W HN 0.221 nan 8.180 nan 0.000 0.567 148 E N 0.114 120.378 120.200 0.107 0.000 2.015 148 E HA -0.145 4.204 4.350 -0.001 0.000 0.191 148 E C 2.371 178.895 176.600 -0.127 0.000 0.991 148 E CA 1.595 58.041 56.400 0.077 0.000 0.802 148 E CB -0.472 29.288 29.700 0.100 0.000 0.759 148 E HN 0.053 nan 8.360 nan 0.000 0.447 149 A N 1.126 123.898 122.820 -0.080 0.000 1.948 149 A HA -0.173 4.147 4.320 -0.001 0.000 0.220 149 A C 2.224 179.720 177.584 -0.147 0.000 1.177 149 A CA 1.876 53.838 52.037 -0.124 0.000 0.636 149 A CB -0.544 18.439 19.000 -0.029 0.000 0.815 149 A HN 0.302 nan 8.150 nan 0.000 0.449 150 A N -2.576 120.211 122.820 -0.055 0.000 2.251 150 A HA 0.230 4.549 4.320 -0.001 0.000 0.209 150 A C 0.627 178.258 177.584 0.078 0.000 1.187 150 A CA 0.477 52.527 52.037 0.022 0.000 0.823 150 A CB -0.481 18.537 19.000 0.030 0.000 0.846 150 A HN 0.623 nan 8.150 nan 0.000 0.486 151 H N -1.670 117.442 119.070 0.070 0.000 2.819 151 H HA -0.133 4.423 4.556 -0.001 0.000 0.315 151 H C 1.107 176.461 175.328 0.043 0.000 1.242 151 H CA 0.583 56.672 56.048 0.070 0.000 1.157 151 H CB -1.950 27.831 29.762 0.032 0.000 1.451 151 H HN 0.287 nan 8.280 nan 0.000 0.430 152 V N -0.096 119.881 119.914 0.104 0.000 2.379 152 V HA -0.231 3.889 4.120 -0.001 0.000 0.245 152 V C 2.637 178.796 176.094 0.109 0.000 1.044 152 V CA 2.022 64.313 62.300 -0.015 0.000 1.036 152 V CB -0.574 31.067 31.823 -0.302 0.000 0.664 152 V HN 0.698 nan 8.190 nan 0.000 0.453 153 A N 0.089 123.106 122.820 0.328 0.000 1.917 153 A HA -0.296 4.024 4.320 -0.001 0.000 0.219 153 A C 2.101 179.694 177.584 0.015 0.000 1.182 153 A CA 2.243 54.361 52.037 0.134 0.000 0.633 153 A CB -0.527 18.489 19.000 0.027 0.000 0.819 153 A HN 0.588 nan 8.150 nan 0.000 0.448 154 E N -0.100 120.136 120.200 0.060 0.000 2.085 154 E HA -0.214 4.135 4.350 -0.001 0.000 0.194 154 E C 2.258 178.850 176.600 -0.014 0.000 0.994 154 E CA 1.706 58.119 56.400 0.022 0.000 0.801 154 E CB -0.253 29.480 29.700 0.054 0.000 0.743 154 E HN 0.788 nan 8.360 nan 0.000 0.453 155 Q N -0.038 119.749 119.800 -0.022 0.000 2.119 155 Q HA -0.067 4.272 4.340 -0.001 0.000 0.201 155 Q C 2.231 178.192 176.000 -0.064 0.000 0.972 155 Q CA 0.859 56.630 55.803 -0.053 0.000 0.847 155 Q CB -0.069 28.616 28.738 -0.089 0.000 0.903 155 Q HN 0.310 nan 8.270 nan 0.000 0.433 156 L N 0.279 121.445 121.223 -0.095 0.000 2.093 156 L HA -0.140 4.200 4.340 -0.001 0.000 0.208 156 L C 2.657 179.524 176.870 -0.004 0.000 1.085 156 L CA 0.971 55.755 54.840 -0.094 0.000 0.755 156 L CB -0.440 41.512 42.059 -0.177 0.000 0.904 156 L HN 0.210 nan 8.230 nan 0.000 0.435 157 R N 0.680 121.152 120.500 -0.047 0.000 2.083 157 R HA -0.208 4.132 4.340 -0.001 0.000 0.237 157 R C 2.347 178.592 176.300 -0.092 0.000 1.137 157 R CA 1.669 57.722 56.100 -0.078 0.000 0.951 157 R CB -0.255 29.994 30.300 -0.085 0.000 0.851 157 R HN 0.328 nan 8.270 nan 0.000 0.434 158 A N -0.045 122.745 122.820 -0.050 0.000 1.902 158 A HA -0.229 4.091 4.320 -0.001 0.000 0.217 158 A C 2.024 179.602 177.584 -0.010 0.000 1.181 158 A CA 1.455 53.466 52.037 -0.042 0.000 0.623 158 A CB -0.835 18.155 19.000 -0.016 0.000 0.818 158 A HN 0.660 nan 8.150 nan 0.000 0.443 159 Y N 0.391 120.645 120.300 -0.077 0.000 2.184 159 Y HA -0.061 4.489 4.550 -0.000 0.000 0.290 159 Y C 1.911 177.814 175.900 0.006 0.000 1.129 159 Y CA 1.729 59.807 58.100 -0.037 0.000 1.144 159 Y CB -0.270 38.144 38.460 -0.076 0.000 0.995 159 Y HN 0.187 nan 8.280 nan 0.000 0.513 160 L N 0.023 121.232 121.223 -0.023 0.000 2.141 160 L HA -0.161 4.178 4.340 -0.001 0.000 0.209 160 L C 1.948 178.699 176.870 -0.198 0.000 1.094 160 L CA 1.702 56.528 54.840 -0.023 0.000 0.763 160 L CB -0.419 41.743 42.059 0.171 0.000 0.908 160 L HN 0.299 nan 8.230 nan 0.000 0.437 161 E N -0.706 119.231 120.200 -0.439 0.000 2.415 161 E HA 0.047 4.397 4.350 -0.001 0.000 0.197 161 E C 1.620 178.038 176.600 -0.302 0.000 1.007 161 E CA 0.430 56.410 56.400 -0.701 0.000 0.890 161 E CB 0.381 29.611 29.700 -0.783 0.000 0.891 161 E HN 0.500 nan 8.360 nan 0.000 0.496 162 G N 0.687 109.365 108.800 -0.203 0.000 2.583 162 G HA2 -0.072 3.888 3.960 -0.001 0.000 0.214 162 G HA3 -0.072 3.888 3.960 -0.001 0.000 0.214 162 G C 1.323 176.177 174.900 -0.077 0.000 2.072 162 G CA 0.407 45.442 45.100 -0.108 0.000 0.745 162 G HN 0.007 nan 8.290 nan 0.000 0.762 163 T N 0.646 115.167 114.554 -0.055 0.000 2.620 163 T HA -0.318 4.032 4.350 -0.001 0.000 0.267 163 T C 2.289 176.991 174.700 0.003 0.000 1.044 163 T CA 1.813 63.948 62.100 0.059 0.000 1.161 163 T CB -0.880 68.044 68.868 0.095 0.000 0.862 163 T HN 0.388 nan 8.240 nan 0.000 0.438 164 c N 0.988 119.364 118.600 -0.375 0.000 2.398 164 c HA -0.097 4.473 4.570 -0.001 0.000 0.276 164 c C 2.822 176.934 174.090 0.038 0.000 1.222 164 c CA 0.978 57.181 56.329 -0.211 0.000 1.746 164 c CB -1.287 41.031 42.510 -0.321 0.000 2.039 164 c HN 0.438 nan 8.230 nan 0.000 0.470 165 V N 0.266 120.198 119.914 0.030 0.000 2.427 165 V HA -0.160 3.959 4.120 -0.001 0.000 0.248 165 V C 2.352 178.447 176.094 0.001 0.000 1.051 165 V CA 2.317 64.657 62.300 0.065 0.000 1.048 165 V CB -0.737 31.157 31.823 0.118 0.000 0.666 165 V HN 0.591 nan 8.190 nan 0.000 0.456 166 E N -1.044 119.149 120.200 -0.013 0.000 2.051 166 E HA -0.244 4.105 4.350 -0.001 0.000 0.192 166 E C 1.999 178.463 176.600 -0.228 0.000 0.991 166 E CA 1.880 58.219 56.400 -0.103 0.000 0.799 166 E CB -0.204 29.434 29.700 -0.102 0.000 0.748 166 E HN 0.704 nan 8.360 nan 0.000 0.449 167 W N 0.369 121.540 121.300 -0.215 0.000 2.467 167 W HA -0.049 4.611 4.660 -0.000 0.000 0.275 167 W C 2.009 178.156 176.519 -0.620 0.000 1.239 167 W CA 0.107 57.175 57.345 -0.462 0.000 1.266 167 W CB -0.317 28.906 29.460 -0.394 0.000 1.112 167 W HN 0.143 nan 8.180 nan 0.000 0.576 168 L N 1.179 122.349 121.223 -0.089 0.000 1.994 168 L HA -0.151 4.189 4.340 -0.001 0.000 0.208 168 L C 2.305 178.994 176.870 -0.302 0.000 1.071 168 L CA 1.932 56.722 54.840 -0.082 0.000 0.745 168 L CB -0.988 41.046 42.059 -0.043 0.000 0.892 168 L HN -0.077 nan 8.230 nan 0.000 0.431 169 R N -0.785 119.515 120.500 -0.333 0.000 2.091 169 R HA -0.213 4.127 4.340 -0.001 0.000 0.238 169 R C 2.464 178.585 176.300 -0.298 0.000 1.136 169 R CA 1.863 57.719 56.100 -0.408 0.000 0.959 169 R CB -0.501 29.732 30.300 -0.113 0.000 0.856 169 R HN 0.403 nan 8.270 nan 0.000 0.437 170 R N -0.023 120.291 120.500 -0.310 0.000 2.073 170 R HA -0.183 4.157 4.340 -0.001 0.000 0.234 170 R C 1.809 178.026 176.300 -0.138 0.000 1.134 170 R CA 1.602 57.533 56.100 -0.282 0.000 0.952 170 R CB -0.235 29.753 30.300 -0.521 0.000 0.850 170 R HN 0.192 nan 8.270 nan 0.000 0.433 171 Y N 0.964 121.187 120.300 -0.128 0.000 2.181 171 Y HA -0.147 4.402 4.550 -0.001 0.000 0.288 171 Y C 2.192 177.783 175.900 -0.516 0.000 1.146 171 Y CA 0.875 58.847 58.100 -0.213 0.000 1.164 171 Y CB -0.704 37.638 38.460 -0.197 0.000 0.982 171 Y HN 0.048 nan 8.280 nan 0.000 0.515 172 L N -0.367 120.627 121.223 -0.381 0.000 2.079 172 L HA -0.243 4.096 4.340 -0.001 0.000 0.210 172 L C 2.390 179.101 176.870 -0.265 0.000 1.081 172 L CA 1.634 56.165 54.840 -0.515 0.000 0.752 172 L CB -0.452 41.075 42.059 -0.887 0.000 0.896 172 L HN 0.233 nan 8.230 nan 0.000 0.433 173 E N 0.361 120.487 120.200 -0.123 0.000 2.028 173 E HA -0.174 4.176 4.350 -0.001 0.000 0.190 173 E C 1.900 178.485 176.600 -0.026 0.000 0.984 173 E CA 1.185 57.594 56.400 0.015 0.000 0.800 173 E CB 0.048 29.781 29.700 0.054 0.000 0.758 173 E HN 0.491 nan 8.360 nan 0.000 0.448 174 N N -0.776 117.913 118.700 -0.019 0.000 2.289 174 N HA -0.101 4.638 4.740 -0.001 0.000 0.184 174 N C 1.032 176.553 175.510 0.018 0.000 1.016 174 N CA 0.699 53.779 53.050 0.050 0.000 0.872 174 N CB 0.078 38.666 38.487 0.169 0.000 0.973 174 N HN 0.058 nan 8.380 nan 0.000 0.433 175 G N 0.351 109.023 108.800 -0.213 0.000 3.936 175 G HA2 0.115 4.075 3.960 -0.001 0.000 0.296 175 G HA3 0.115 4.075 3.960 -0.001 0.000 0.296 175 G C 0.731 175.448 174.900 -0.305 0.000 1.121 175 G CA -0.393 44.474 45.100 -0.390 0.000 0.899 175 G HN 0.094 nan 8.290 nan 0.000 0.542 176 K N 1.375 121.691 120.400 -0.139 0.000 2.015 176 K HA -0.218 4.102 4.320 -0.001 0.000 0.220 176 K C 2.410 178.984 176.600 -0.043 0.000 1.055 176 K CA 1.817 58.066 56.287 -0.063 0.000 0.951 176 K CB -0.106 32.393 32.500 -0.002 0.000 0.725 176 K HN 0.472 nan 8.250 nan 0.000 0.449 177 E N 0.633 120.821 120.200 -0.020 0.000 2.233 177 E HA -0.213 4.136 4.350 -0.001 0.000 0.199 177 E C 1.377 177.966 176.600 -0.017 0.000 1.004 177 E CA 1.703 58.103 56.400 -0.001 0.000 0.819 177 E CB -0.398 29.311 29.700 0.015 0.000 0.738 177 E HN 0.307 nan 8.360 nan 0.000 0.478 178 T N 1.377 115.892 114.554 -0.066 0.000 3.246 178 T HA 0.179 4.529 4.350 -0.001 0.000 0.231 178 T C 2.061 176.680 174.700 -0.134 0.000 0.986 178 T CA 0.448 62.486 62.100 -0.103 0.000 1.340 178 T CB -0.360 68.471 68.868 -0.062 0.000 1.063 178 T HN 0.030 nan 8.240 nan 0.000 0.427 179 L N 1.157 122.247 121.223 -0.223 0.000 2.129 179 L HA -0.135 4.205 4.340 -0.001 0.000 0.212 179 L C 2.212 179.142 176.870 0.100 0.000 1.087 179 L CA 1.456 56.232 54.840 -0.107 0.000 0.757 179 L CB -0.522 41.291 42.059 -0.411 0.000 0.896 179 L HN 0.359 nan 8.230 nan 0.000 0.434 180 Q N -0.157 119.674 119.800 0.051 0.000 2.204 180 Q HA 0.083 4.423 4.340 -0.001 0.000 0.209 180 Q C 0.343 176.453 176.000 0.184 0.000 0.861 180 Q CA -0.263 55.633 55.803 0.155 0.000 0.971 180 Q CB 0.423 29.231 28.738 0.117 0.000 1.095 180 Q HN 0.500 nan 8.270 nan 0.000 0.486 181 R N -0.645 119.970 120.500 0.191 0.000 2.546 181 R HA 0.494 4.833 4.340 -0.001 0.000 0.266 181 R C -0.604 175.886 176.300 0.317 0.000 1.086 181 R CA -0.178 56.036 56.100 0.191 0.000 1.160 181 R CB 0.957 31.325 30.300 0.113 0.000 1.138 181 R HN -0.309 nan 8.270 nan 0.000 0.567 182 T N 1.121 115.838 114.554 0.272 0.000 3.170 182 T HA 0.186 4.536 4.350 -0.001 0.000 0.315 182 T C -1.766 173.113 174.700 0.298 0.000 0.967 182 T CA -0.770 61.522 62.100 0.319 0.000 1.024 182 T CB 1.074 70.076 68.868 0.225 0.000 1.018 182 T HN 0.554 nan 8.240 nan 0.000 0.449 183 D N 2.992 123.618 120.400 0.376 0.000 2.443 183 D HA 0.458 5.098 4.640 -0.001 0.000 0.221 183 D C 0.350 176.821 176.300 0.283 0.000 1.097 183 D CA -0.307 53.863 54.000 0.284 0.000 0.865 183 D CB 1.416 42.375 40.800 0.265 0.000 1.034 183 D HN 0.670 nan 8.370 nan 0.000 0.511 184 A N 4.096 127.045 122.820 0.215 0.000 2.531 184 A HA 0.315 4.634 4.320 -0.001 0.000 0.236 184 A C -2.073 175.545 177.584 0.057 0.000 1.062 184 A CA -0.790 51.333 52.037 0.142 0.000 0.760 184 A CB -0.200 18.880 19.000 0.133 0.000 0.995 184 A HN 0.268 nan 8.150 nan 0.000 0.501 185 P HA 0.171 nan 4.420 nan 0.000 0.266 185 P C -0.648 176.716 177.300 0.107 0.000 1.195 185 P CA -0.048 63.088 63.100 0.060 0.000 0.768 185 P CB 0.359 31.937 31.700 -0.204 0.000 0.838 186 K N 1.637 122.146 120.400 0.181 0.000 2.258 186 K HA 0.448 4.768 4.320 -0.001 0.000 0.284 186 K C 0.205 176.933 176.600 0.214 0.000 1.051 186 K CA -0.005 56.374 56.287 0.154 0.000 0.923 186 K CB 0.156 32.734 32.500 0.131 0.000 1.046 186 K HN 0.511 nan 8.250 nan 0.000 0.474 187 T N 1.079 115.746 114.554 0.188 0.000 2.876 187 T HA 0.668 5.017 4.350 -0.001 0.000 0.289 187 T C -0.736 174.148 174.700 0.307 0.000 1.014 187 T CA -0.900 61.340 62.100 0.234 0.000 0.986 187 T CB 1.282 70.216 68.868 0.109 0.000 1.021 187 T HN 0.748 nan 8.240 nan 0.000 0.458 188 H N 0.879 120.053 119.070 0.174 0.000 2.967 188 H HA 0.591 5.146 4.556 -0.001 0.000 0.318 188 H C -1.996 173.522 175.328 0.317 0.000 1.375 188 H CA -1.334 54.822 56.048 0.180 0.000 1.132 188 H CB 1.148 30.978 29.762 0.114 0.000 1.848 188 H HN 0.694 nan 8.280 nan 0.000 0.524 189 M N 1.314 121.083 119.600 0.281 0.000 2.602 189 M HA 0.456 4.935 4.480 -0.001 0.000 0.312 189 M C -0.509 176.070 176.300 0.466 0.000 1.181 189 M CA -0.737 54.787 55.300 0.373 0.000 0.910 189 M CB 2.685 35.630 32.600 0.575 0.000 1.723 189 M HN 0.841 nan 8.290 nan 0.000 0.459 190 T N -2.403 112.334 114.554 0.305 0.000 2.893 190 T HA 0.507 4.856 4.350 -0.001 0.000 0.291 190 T C -1.144 173.445 174.700 -0.185 0.000 1.028 190 T CA -0.743 61.452 62.100 0.158 0.000 0.995 190 T CB 1.709 70.611 68.868 0.056 0.000 1.051 190 T HN 0.691 nan 8.240 nan 0.000 0.470 191 H N 1.440 120.308 119.070 -0.336 0.000 2.547 191 H HA 0.414 4.970 4.556 -0.001 0.000 0.342 191 H C -1.267 174.029 175.328 -0.052 0.000 1.048 191 H CA -0.425 55.315 56.048 -0.514 0.000 1.204 191 H CB 1.091 30.305 29.762 -0.913 0.000 1.493 191 H HN 0.694 nan 8.280 nan 0.000 0.511 192 H N 2.684 121.571 119.070 -0.305 0.000 2.906 192 H HA 0.294 4.850 4.556 -0.000 0.000 0.324 192 H C -0.345 174.877 175.328 -0.177 0.000 0.973 192 H CA -0.723 55.233 56.048 -0.154 0.000 1.321 192 H CB 1.373 31.040 29.762 -0.157 0.000 1.535 192 H HN 0.702 nan 8.280 nan 0.000 0.518 193 A N 3.791 126.644 122.820 0.056 0.000 2.541 193 A HA 0.157 4.477 4.320 -0.001 0.000 0.293 193 A C 1.210 178.771 177.584 -0.038 0.000 1.307 193 A CA -0.104 51.936 52.037 0.005 0.000 0.978 193 A CB -0.439 18.582 19.000 0.034 0.000 1.111 193 A HN 0.614 nan 8.150 nan 0.000 0.535 194 V N 2.602 122.467 119.914 -0.082 0.000 2.358 194 V HA -0.089 4.031 4.120 -0.001 0.000 0.246 194 V C 1.641 177.704 176.094 -0.053 0.000 1.047 194 V CA 2.311 64.561 62.300 -0.082 0.000 1.035 194 V CB -0.670 31.075 31.823 -0.130 0.000 0.658 194 V HN 1.111 nan 8.190 nan 0.000 0.452 195 S N -1.768 113.905 115.700 -0.046 0.000 3.576 195 S HA 0.213 4.682 4.470 -0.001 0.000 0.321 195 S C 0.131 174.765 174.600 0.057 0.000 1.174 195 S CA -0.014 58.199 58.200 0.021 0.000 1.102 195 S CB 0.776 64.019 63.200 0.071 0.000 1.467 195 S HN 0.200 nan 8.310 nan 0.000 0.701 196 D N 0.914 121.408 120.400 0.157 0.000 2.327 196 D HA 0.083 4.722 4.640 -0.001 0.000 0.205 196 D C 1.016 177.429 176.300 0.188 0.000 0.989 196 D CA 1.023 55.105 54.000 0.137 0.000 0.873 196 D CB -0.205 40.651 40.800 0.093 0.000 0.955 196 D HN 0.787 nan 8.370 nan 0.000 0.515 197 H N -0.559 118.499 119.070 -0.020 0.000 2.923 197 H HA 0.466 5.021 4.556 -0.000 0.000 0.268 197 H C -0.093 175.211 175.328 -0.039 0.000 1.148 197 H CA -0.244 55.792 56.048 -0.021 0.000 1.146 197 H CB 0.654 30.406 29.762 -0.017 0.000 1.607 197 H HN 0.009 nan 8.280 nan 0.000 0.566 198 E N 0.285 120.307 120.200 -0.297 0.000 2.413 198 E HA 0.757 5.107 4.350 -0.001 0.000 0.277 198 E C -1.379 175.074 176.600 -0.246 0.000 0.958 198 E CA -1.145 55.061 56.400 -0.324 0.000 0.779 198 E CB 2.883 32.309 29.700 -0.456 0.000 1.278 198 E HN 0.312 nan 8.360 nan 0.000 0.456 199 A N 0.851 123.486 122.820 -0.309 0.000 2.594 199 A HA 0.619 4.939 4.320 -0.001 0.000 0.295 199 A C -0.951 176.334 177.584 -0.498 0.000 1.071 199 A CA -0.651 51.157 52.037 -0.382 0.000 0.685 199 A CB 1.884 20.603 19.000 -0.469 0.000 1.285 199 A HN 0.378 nan 8.150 nan 0.000 0.405 200 T N 1.499 115.769 114.554 -0.473 0.000 2.845 200 T HA 0.511 4.861 4.350 -0.001 0.000 0.288 200 T C -0.760 173.548 174.700 -0.653 0.000 0.980 200 T CA 0.087 61.898 62.100 -0.481 0.000 1.071 200 T CB 0.655 69.328 68.868 -0.325 0.000 0.941 200 T HN 0.518 nan 8.240 nan 0.000 0.487 201 L N 3.980 124.799 121.223 -0.672 0.000 2.345 201 L HA 0.519 4.859 4.340 -0.001 0.000 0.274 201 L C -0.121 176.522 176.870 -0.378 0.000 0.999 201 L CA -0.473 53.980 54.840 -0.645 0.000 0.849 201 L CB 1.016 42.529 42.059 -0.911 0.000 1.220 201 L HN 0.511 nan 8.230 nan 0.000 0.422 202 R N 3.788 124.193 120.500 -0.159 0.000 2.460 202 R HA 0.597 4.937 4.340 -0.001 0.000 0.303 202 R C -1.349 175.068 176.300 0.196 0.000 0.968 202 R CA -0.429 55.642 56.100 -0.049 0.000 0.889 202 R CB 1.328 31.388 30.300 -0.401 0.000 1.123 202 R HN 0.718 nan 8.270 nan 0.000 0.455 203 c N 6.239 124.980 118.600 0.235 0.000 2.322 203 c HA 0.597 5.166 4.570 -0.001 0.000 0.324 203 c C -1.267 172.774 174.090 -0.082 0.000 1.284 203 c CA -0.663 55.704 56.329 0.063 0.000 1.606 203 c CB -0.349 41.995 42.510 -0.277 0.000 2.251 203 c HN 0.900 nan 8.230 nan 0.000 0.502 204 W N 4.046 125.303 121.300 -0.071 0.000 2.551 204 W HA 0.644 5.303 4.660 -0.001 0.000 0.330 204 W C -0.075 176.499 176.519 0.092 0.000 1.063 204 W CA -0.442 56.911 57.345 0.014 0.000 1.222 204 W CB 1.544 30.893 29.460 -0.184 0.000 1.349 204 W HN 0.905 nan 8.180 nan 0.000 0.536 205 A N 4.261 127.359 122.820 0.464 0.000 2.375 205 A HA 0.834 5.153 4.320 -0.001 0.000 0.291 205 A C -1.334 176.655 177.584 0.675 0.000 1.160 205 A CA -0.523 51.756 52.037 0.404 0.000 0.747 205 A CB 0.418 19.510 19.000 0.153 0.000 1.170 205 A HN 0.682 nan 8.150 nan 0.000 0.458 206 L N 0.985 122.532 121.223 0.539 0.000 2.279 206 L HA 0.639 4.978 4.340 -0.001 0.000 0.262 206 L C 1.114 178.143 176.870 0.265 0.000 1.019 206 L CA -0.960 54.103 54.840 0.371 0.000 0.823 206 L CB 1.815 44.032 42.059 0.263 0.000 1.358 206 L HN 0.832 nan 8.230 nan 0.000 0.432 207 S N 1.044 116.771 115.700 0.044 0.000 3.491 207 S HA -0.218 4.252 4.470 -0.001 0.000 0.371 207 S C -0.398 174.275 174.600 0.120 0.000 0.980 207 S CA 0.648 58.858 58.200 0.018 0.000 1.204 207 S CB -1.282 61.950 63.200 0.054 0.000 0.915 207 S HN 0.456 nan 8.310 nan 0.000 0.482 208 F N -0.411 119.620 119.950 0.135 0.000 2.523 208 F HA 0.852 5.379 4.527 -0.001 0.000 0.329 208 F C -0.618 175.419 175.800 0.394 0.000 1.061 208 F CA -1.598 56.476 58.000 0.123 0.000 0.967 208 F CB 0.751 39.627 39.000 -0.206 0.000 1.218 208 F HN 0.120 nan 8.300 nan 0.000 0.480 209 Y N 2.563 123.199 120.300 0.559 0.000 2.436 209 Y HA 0.486 5.035 4.550 -0.001 0.000 0.327 209 Y C -2.981 173.222 175.900 0.504 0.000 1.138 209 Y CA -2.353 56.073 58.100 0.543 0.000 1.042 209 Y CB 2.384 41.059 38.460 0.359 0.000 1.302 209 Y HN 0.553 nan 8.280 nan 0.000 0.439 210 P HA 0.192 nan 4.420 nan 0.000 0.275 210 P C -0.072 177.229 177.300 0.003 0.000 1.266 210 P CA 0.479 63.188 63.100 -0.651 0.000 0.793 210 P CB 1.212 32.557 31.700 -0.593 0.000 1.074 211 A N 0.070 122.679 122.820 -0.353 0.000 1.908 211 A HA -0.165 4.154 4.320 -0.001 0.000 0.218 211 A C 1.149 178.750 177.584 0.029 0.000 1.181 211 A CA 1.289 53.131 52.037 -0.326 0.000 0.627 211 A CB -1.396 16.922 19.000 -1.138 0.000 0.818 211 A HN 0.658 nan 8.150 nan 0.000 0.445 212 E N -0.327 119.805 120.200 -0.113 0.000 2.765 212 E HA 0.213 4.562 4.350 -0.001 0.000 0.256 212 E C -0.422 176.155 176.600 -0.038 0.000 0.935 212 E CA 0.715 57.055 56.400 -0.100 0.000 0.954 212 E CB -0.155 29.448 29.700 -0.161 0.000 0.908 212 E HN 0.437 nan 8.360 nan 0.000 0.500 213 I N 2.958 123.495 120.570 -0.056 0.000 2.947 213 I HA 0.295 4.464 4.170 -0.001 0.000 0.301 213 I C -1.441 174.622 176.117 -0.091 0.000 1.453 213 I CA -0.403 60.847 61.300 -0.082 0.000 0.984 213 I CB 2.234 40.067 38.000 -0.279 0.000 1.333 213 I HN 0.457 nan 8.210 nan 0.000 0.475 214 T N 6.500 121.001 114.554 -0.089 0.000 2.847 214 T HA 0.553 4.903 4.350 -0.001 0.000 0.291 214 T C -1.175 173.480 174.700 -0.076 0.000 0.998 214 T CA -0.254 61.804 62.100 -0.071 0.000 0.967 214 T CB 1.201 70.035 68.868 -0.055 0.000 0.954 214 T HN 0.372 nan 8.240 nan 0.000 0.441 215 L N 4.710 125.888 121.223 -0.075 0.000 2.372 215 L HA 0.765 5.105 4.340 -0.001 0.000 0.273 215 L C -0.126 176.704 176.870 -0.066 0.000 0.989 215 L CA 0.065 54.852 54.840 -0.089 0.000 0.841 215 L CB 1.356 43.356 42.059 -0.099 0.000 1.225 215 L HN 0.794 nan 8.230 nan 0.000 0.414 216 T N -0.212 114.304 114.554 -0.063 0.000 2.883 216 T HA 0.627 4.977 4.350 -0.001 0.000 0.296 216 T C -1.060 173.632 174.700 -0.013 0.000 1.117 216 T CA -0.658 61.446 62.100 0.007 0.000 1.006 216 T CB 1.036 69.932 68.868 0.047 0.000 1.191 216 T HN 0.501 nan 8.240 nan 0.000 0.508 217 W N 0.434 121.812 121.300 0.130 0.000 2.606 217 W HA 0.659 5.320 4.660 0.000 0.000 0.332 217 W C 0.045 176.666 176.519 0.170 0.000 1.052 217 W CA -0.527 56.924 57.345 0.176 0.000 1.223 217 W CB 2.102 31.662 29.460 0.168 0.000 1.383 217 W HN 0.689 nan 8.180 nan 0.000 0.524 218 Q N 1.992 122.103 119.800 0.517 0.000 2.397 218 Q HA 0.490 4.830 4.340 -0.001 0.000 0.275 218 Q C -0.998 175.057 176.000 0.093 0.000 1.090 218 Q CA -1.291 54.668 55.803 0.260 0.000 0.809 218 Q CB 3.029 31.915 28.738 0.246 0.000 1.362 218 Q HN 0.381 nan 8.270 nan 0.000 0.431 219 R N 1.713 122.135 120.500 -0.130 0.000 2.409 219 R HA 0.196 4.536 4.340 -0.001 0.000 0.313 219 R C -1.142 175.045 176.300 -0.189 0.000 0.953 219 R CA -0.145 55.698 56.100 -0.428 0.000 0.849 219 R CB 0.608 30.522 30.300 -0.643 0.000 1.171 219 R HN 0.655 nan 8.270 nan 0.000 0.458 220 D N 3.517 123.845 120.400 -0.121 0.000 2.772 220 D HA -0.171 4.469 4.640 -0.001 0.000 0.233 220 D C 0.773 177.066 176.300 -0.012 0.000 1.143 220 D CA 1.957 55.931 54.000 -0.044 0.000 0.700 220 D CB -1.047 39.721 40.800 -0.054 0.000 1.076 220 D HN 1.059 nan 8.370 nan 0.000 0.430 221 G N -0.610 108.203 108.800 0.022 0.000 2.175 221 G HA2 -0.368 3.592 3.960 -0.001 0.000 0.265 221 G HA3 -0.368 3.592 3.960 -0.001 0.000 0.265 221 G C 0.096 174.983 174.900 -0.021 0.000 0.979 221 G CA 0.897 46.011 45.100 0.022 0.000 0.663 221 G HN 0.555 nan 8.290 nan 0.000 0.533 222 E N 0.851 121.035 120.200 -0.028 0.000 2.277 222 E HA 0.508 4.857 4.350 -0.001 0.000 0.274 222 E C -0.635 175.951 176.600 -0.022 0.000 1.022 222 E CA -0.912 55.468 56.400 -0.033 0.000 0.853 222 E CB 0.857 30.534 29.700 -0.039 0.000 1.086 222 E HN 0.248 nan 8.360 nan 0.000 0.397 223 D N 1.976 122.364 120.400 -0.020 0.000 2.455 223 D HA -0.012 4.628 4.640 -0.001 0.000 0.241 223 D C 0.186 176.498 176.300 0.021 0.000 1.138 223 D CA 0.407 54.406 54.000 -0.001 0.000 0.877 223 D CB 0.555 41.349 40.800 -0.011 0.000 1.187 223 D HN 0.269 nan 8.370 nan 0.000 0.451 224 Q N 1.239 121.075 119.800 0.060 0.000 2.115 224 Q HA 0.082 4.422 4.340 -0.001 0.000 0.249 224 Q C 0.920 176.969 176.000 0.081 0.000 0.830 224 Q CA -0.067 55.783 55.803 0.079 0.000 1.104 224 Q CB 0.688 29.511 28.738 0.143 0.000 1.207 224 Q HN 0.456 nan 8.270 nan 0.000 0.464 225 T N 1.297 115.884 114.554 0.054 0.000 2.620 225 T HA -0.248 4.102 4.350 -0.001 0.000 0.267 225 T C 1.570 176.291 174.700 0.034 0.000 1.044 225 T CA 1.736 63.861 62.100 0.041 0.000 1.161 225 T CB 0.091 68.970 68.868 0.019 0.000 0.862 225 T HN 0.434 nan 8.240 nan 0.000 0.438 226 Q N 0.352 120.167 119.800 0.025 0.000 2.436 226 Q HA -0.017 4.323 4.340 -0.001 0.000 0.209 226 Q C 1.028 177.039 176.000 0.018 0.000 0.965 226 Q CA 0.674 56.487 55.803 0.016 0.000 0.910 226 Q CB 0.175 28.919 28.738 0.010 0.000 0.980 226 Q HN 0.543 nan 8.270 nan 0.000 0.491 227 D N 0.211 120.630 120.400 0.031 0.000 2.395 227 D HA 0.069 4.709 4.640 -0.001 0.000 0.213 227 D C -0.265 176.049 176.300 0.024 0.000 1.110 227 D CA 0.278 54.293 54.000 0.024 0.000 0.835 227 D CB 0.849 41.671 40.800 0.037 0.000 0.965 227 D HN 0.000 nan 8.370 nan 0.000 0.505 228 T N 0.934 115.516 114.554 0.048 0.000 2.794 228 T HA 0.239 4.589 4.350 -0.001 0.000 0.280 228 T C -0.021 174.708 174.700 0.048 0.000 0.987 228 T CA -0.570 61.574 62.100 0.072 0.000 0.993 228 T CB 2.456 71.416 68.868 0.153 0.000 0.939 228 T HN -0.083 nan 8.240 nan 0.000 0.449 229 E N 3.082 123.319 120.200 0.061 0.000 2.089 229 E HA 0.421 4.771 4.350 -0.001 0.000 0.284 229 E C -1.246 175.352 176.600 -0.003 0.000 1.023 229 E CA -0.627 55.803 56.400 0.051 0.000 0.819 229 E CB 0.227 30.011 29.700 0.140 0.000 1.076 229 E HN 0.337 nan 8.360 nan 0.000 0.396 230 L N 6.824 127.971 121.223 -0.126 0.000 2.372 230 L HA 0.401 4.740 4.340 -0.001 0.000 0.273 230 L C -0.954 175.690 176.870 -0.378 0.000 0.989 230 L CA -1.033 53.673 54.840 -0.224 0.000 0.841 230 L CB 1.501 43.502 42.059 -0.097 0.000 1.225 230 L HN 0.521 nan 8.230 nan 0.000 0.414 231 V N 1.582 121.083 119.914 -0.688 0.000 2.953 231 V HA 0.474 4.593 4.120 -0.001 0.000 0.304 231 V C 0.341 176.224 176.094 -0.352 0.000 1.073 231 V CA -0.724 61.202 62.300 -0.623 0.000 1.064 231 V CB 1.234 32.463 31.823 -0.990 0.000 1.047 231 V HN 0.910 nan 8.190 nan 0.000 0.478 232 E N 1.619 121.677 120.200 -0.236 0.000 2.366 232 E HA 0.103 4.452 4.350 -0.001 0.000 0.266 232 E C -0.120 176.432 176.600 -0.081 0.000 1.015 232 E CA -0.313 56.010 56.400 -0.130 0.000 0.906 232 E CB 0.514 30.157 29.700 -0.095 0.000 0.979 232 E HN 0.893 nan 8.360 nan 0.000 0.443 233 T N 5.324 119.864 114.554 -0.022 0.000 2.800 233 T HA -0.032 4.318 4.350 -0.001 0.000 0.283 233 T C -0.208 174.558 174.700 0.111 0.000 0.999 233 T CA 0.300 62.450 62.100 0.084 0.000 1.176 233 T CB -0.103 68.824 68.868 0.098 0.000 0.973 233 T HN 0.394 nan 8.240 nan 0.000 0.519 234 R N 4.175 124.769 120.500 0.158 0.000 2.778 234 R HA 0.670 5.009 4.340 -0.001 0.000 0.277 234 R C -3.052 173.383 176.300 0.225 0.000 0.977 234 R CA -2.649 53.551 56.100 0.167 0.000 0.950 234 R CB 0.000 30.360 30.300 0.100 0.000 1.165 234 R HN 0.219 nan 8.270 nan 0.000 0.474 235 P HA 0.097 nan 4.420 nan 0.000 0.281 235 P C -0.374 176.866 177.300 -0.101 0.000 1.252 235 P CA -0.310 62.767 63.100 -0.038 0.000 0.778 235 P CB 1.676 33.379 31.700 0.005 0.000 0.895 236 A N 3.357 126.044 122.820 -0.221 0.000 2.067 236 A HA 0.278 4.598 4.320 -0.001 0.000 0.217 236 A C 1.692 179.203 177.584 -0.121 0.000 1.156 236 A CA 1.310 53.265 52.037 -0.136 0.000 0.683 236 A CB -1.216 17.684 19.000 -0.166 0.000 0.808 236 A HN 0.691 nan 8.150 nan 0.000 0.455 237 G N -0.091 108.609 108.800 -0.166 0.000 2.176 237 G HA2 -0.257 3.703 3.960 -0.001 0.000 0.232 237 G HA3 -0.257 3.703 3.960 -0.001 0.000 0.232 237 G C 0.302 175.129 174.900 -0.121 0.000 0.986 237 G CA 0.762 45.792 45.100 -0.117 0.000 0.643 237 G HN 0.851 nan 8.290 nan 0.000 0.522 238 D N -0.346 119.961 120.400 -0.154 0.000 2.501 238 D HA 0.438 5.078 4.640 -0.001 0.000 0.224 238 D C 1.618 177.824 176.300 -0.157 0.000 1.202 238 D CA 0.561 54.485 54.000 -0.126 0.000 0.829 238 D CB -0.221 40.519 40.800 -0.100 0.000 1.023 238 D HN 1.537 nan 8.370 nan 0.000 0.499 239 G N 0.468 109.131 108.800 -0.228 0.000 2.254 239 G HA2 -0.263 3.697 3.960 -0.001 0.000 0.225 239 G HA3 -0.263 3.697 3.960 -0.001 0.000 0.225 239 G C 0.551 175.248 174.900 -0.340 0.000 1.003 239 G CA 0.338 45.294 45.100 -0.240 0.000 0.622 239 G HN 0.798 nan 8.290 nan 0.000 0.507 240 T N -1.019 113.318 114.554 -0.361 0.000 2.912 240 T HA 0.782 5.132 4.350 -0.001 0.000 0.280 240 T C -0.041 174.201 174.700 -0.763 0.000 0.989 240 T CA -0.607 61.307 62.100 -0.309 0.000 0.995 240 T CB 1.965 70.747 68.868 -0.144 0.000 1.077 240 T HN 0.409 nan 8.240 nan 0.000 0.531 241 F N -0.290 119.418 119.950 -0.403 0.000 2.618 241 F HA 0.640 5.166 4.527 -0.001 0.000 0.332 241 F C 0.482 175.647 175.800 -1.058 0.000 1.061 241 F CA -1.033 56.612 58.000 -0.592 0.000 0.974 241 F CB 2.205 40.941 39.000 -0.441 0.000 1.310 241 F HN 0.574 nan 8.300 nan 0.000 0.491 242 Q N 0.739 120.362 119.800 -0.295 0.000 2.456 242 Q HA 0.632 4.972 4.340 -0.001 0.000 0.283 242 Q C -1.513 174.693 176.000 0.342 0.000 1.084 242 Q CA -1.338 54.493 55.803 0.046 0.000 0.801 242 Q CB 3.809 32.668 28.738 0.201 0.000 1.434 242 Q HN 0.524 nan 8.270 nan 0.000 0.419 243 K N 1.233 121.919 120.400 0.477 0.000 2.587 243 K HA 0.485 4.805 4.320 -0.001 0.000 0.276 243 K C -2.043 174.670 176.600 0.189 0.000 0.956 243 K CA -0.600 55.836 56.287 0.248 0.000 0.857 243 K CB 1.900 34.548 32.500 0.247 0.000 1.431 243 K HN 0.755 nan 8.250 nan 0.000 0.420 244 W N 0.993 122.198 121.300 -0.158 0.000 3.107 244 W HA 0.814 5.474 4.660 -0.001 0.000 0.331 244 W C -1.911 174.464 176.519 -0.239 0.000 1.204 244 W CA -1.042 56.062 57.345 -0.401 0.000 1.184 244 W CB 1.297 30.094 29.460 -1.105 0.000 1.421 244 W HN 0.684 nan 8.180 nan 0.000 0.544 245 A N 1.437 124.406 122.820 0.249 0.000 2.414 245 A HA 0.938 5.258 4.320 -0.001 0.000 0.306 245 A C -1.403 176.530 177.584 0.582 0.000 1.054 245 A CA -0.475 51.754 52.037 0.321 0.000 0.724 245 A CB 1.492 20.619 19.000 0.212 0.000 1.267 245 A HN 1.421 nan 8.150 nan 0.000 0.418 246 A N 0.697 123.771 122.820 0.424 0.000 2.498 246 A HA 0.871 5.191 4.320 -0.001 0.000 0.298 246 A C -0.686 176.786 177.584 -0.186 0.000 1.075 246 A CA -0.118 51.974 52.037 0.091 0.000 0.714 246 A CB 1.537 20.558 19.000 0.034 0.000 1.299 246 A HN 2.259 nan 8.150 nan 0.000 0.407 247 V N -1.083 118.495 119.914 -0.561 0.000 2.841 247 V HA 0.779 4.899 4.120 -0.001 0.000 0.310 247 V C -0.703 175.061 176.094 -0.550 0.000 1.090 247 V CA -0.841 61.157 62.300 -0.502 0.000 0.930 247 V CB 1.363 32.823 31.823 -0.605 0.000 1.014 247 V HN 0.751 nan 8.190 nan 0.000 0.425 248 V N 4.197 123.881 119.914 -0.384 0.000 2.353 248 V HA 0.339 4.458 4.120 -0.001 0.000 0.264 248 V C 0.273 176.109 176.094 -0.430 0.000 1.049 248 V CA -0.336 61.735 62.300 -0.381 0.000 0.896 248 V CB 1.102 32.775 31.823 -0.251 0.000 1.025 248 V HN 0.741 nan 8.190 nan 0.000 0.475 249 V N 8.501 128.064 119.914 -0.585 0.000 2.461 249 V HA 0.277 4.396 4.120 -0.001 0.000 0.275 249 V C -2.081 173.822 176.094 -0.318 0.000 1.047 249 V CA -1.783 60.158 62.300 -0.599 0.000 0.955 249 V CB 1.407 32.733 31.823 -0.828 0.000 0.988 249 V HN 0.705 nan 8.190 nan 0.000 0.471 250 P HA 0.146 nan 4.420 nan 0.000 0.271 250 P C -0.087 177.178 177.300 -0.057 0.000 1.216 250 P CA -0.064 62.980 63.100 -0.094 0.000 0.776 250 P CB 0.423 32.117 31.700 -0.009 0.000 0.881 251 S N 1.998 117.678 115.700 -0.034 0.000 2.593 251 S HA 0.218 4.687 4.470 -0.001 0.000 0.300 251 S C 1.618 176.241 174.600 0.037 0.000 1.267 251 S CA 1.434 59.640 58.200 0.009 0.000 1.065 251 S CB -0.904 62.322 63.200 0.044 0.000 0.807 251 S HN 0.927 nan 8.310 nan 0.000 0.499 252 G N 3.033 111.864 108.800 0.051 0.000 2.179 252 G HA2 -0.266 3.694 3.960 -0.001 0.000 0.260 252 G HA3 -0.266 3.694 3.960 -0.001 0.000 0.260 252 G C 0.248 175.202 174.900 0.089 0.000 0.977 252 G CA 0.389 45.531 45.100 0.069 0.000 0.641 252 G HN 0.701 nan 8.290 nan 0.000 0.533 253 Q N -0.594 119.262 119.800 0.093 0.000 2.175 253 Q HA 0.351 4.691 4.340 -0.001 0.000 0.225 253 Q C 1.470 177.607 176.000 0.227 0.000 0.837 253 Q CA -0.016 55.882 55.803 0.159 0.000 1.032 253 Q CB 0.435 29.293 28.738 0.199 0.000 1.137 253 Q HN 0.520 nan 8.270 nan 0.000 0.483 254 E N 1.480 121.779 120.200 0.165 0.000 2.153 254 E HA -0.234 4.116 4.350 -0.001 0.000 0.194 254 E C 1.799 178.599 176.600 0.334 0.000 0.988 254 E CA 1.346 57.865 56.400 0.200 0.000 0.811 254 E CB 0.095 29.929 29.700 0.224 0.000 0.746 254 E HN 0.451 nan 8.360 nan 0.000 0.466 255 Q N 0.230 120.195 119.800 0.275 0.000 2.364 255 Q HA -0.089 4.251 4.340 -0.001 0.000 0.207 255 Q C 1.603 177.734 176.000 0.219 0.000 0.970 255 Q CA 0.938 56.881 55.803 0.234 0.000 0.888 255 Q CB -0.143 28.693 28.738 0.164 0.000 0.951 255 Q HN 0.185 nan 8.270 nan 0.000 0.469 256 R N -0.446 120.199 120.500 0.243 0.000 2.200 256 R HA 0.066 4.406 4.340 -0.001 0.000 0.208 256 R C -0.156 176.182 176.300 0.065 0.000 1.033 256 R CA 0.331 56.501 56.100 0.117 0.000 1.000 256 R CB 0.145 30.462 30.300 0.028 0.000 0.906 256 R HN 0.211 nan 8.270 nan 0.000 0.462 257 Y N 0.798 121.199 120.300 0.169 0.000 2.334 257 Y HA 0.224 4.774 4.550 -0.001 0.000 0.328 257 Y C 0.602 176.747 175.900 0.408 0.000 1.130 257 Y CA -0.650 57.617 58.100 0.279 0.000 1.163 257 Y CB 1.677 40.239 38.460 0.171 0.000 1.207 257 Y HN -0.108 nan 8.280 nan 0.000 0.471 258 T N -0.814 114.072 114.554 0.552 0.000 2.916 258 T HA 0.452 4.802 4.350 -0.001 0.000 0.298 258 T C -1.000 173.651 174.700 -0.081 0.000 1.031 258 T CA -0.872 61.354 62.100 0.210 0.000 0.993 258 T CB 0.964 69.853 68.868 0.035 0.000 1.045 258 T HN 0.795 nan 8.240 nan 0.000 0.454 259 c N 4.071 122.312 118.600 -0.599 0.000 2.365 259 c HA 0.649 5.218 4.570 -0.001 0.000 0.351 259 c C -0.355 173.303 174.090 -0.719 0.000 1.240 259 c CA -0.269 55.489 56.329 -0.951 0.000 2.062 259 c CB -0.545 41.232 42.510 -1.222 0.000 2.387 259 c HN 0.999 nan 8.230 nan 0.000 0.537 260 H N 3.489 122.383 119.070 -0.294 0.000 2.538 260 H HA 0.637 5.193 4.556 -0.001 0.000 0.353 260 H C -0.929 174.302 175.328 -0.162 0.000 1.109 260 H CA -0.335 55.615 56.048 -0.164 0.000 1.192 260 H CB 1.965 31.667 29.762 -0.100 0.000 1.555 260 H HN 0.540 nan 8.280 nan 0.000 0.518 261 V N 2.985 122.877 119.914 -0.036 0.000 2.577 261 V HA 0.255 4.375 4.120 -0.001 0.000 0.303 261 V C -0.365 175.713 176.094 -0.026 0.000 1.042 261 V CA -0.816 61.447 62.300 -0.062 0.000 0.872 261 V CB 2.274 34.042 31.823 -0.093 0.000 0.998 261 V HN 0.704 nan 8.190 nan 0.000 0.423 262 Q N 2.333 122.113 119.800 -0.032 0.000 2.353 262 Q HA 0.734 5.074 4.340 -0.001 0.000 0.268 262 Q C -1.490 174.519 176.000 0.014 0.000 1.045 262 Q CA -0.758 55.037 55.803 -0.013 0.000 0.811 262 Q CB 2.791 31.512 28.738 -0.028 0.000 1.305 262 Q HN 0.904 nan 8.270 nan 0.000 0.447 263 H N -0.144 118.865 119.070 -0.102 0.000 3.121 263 H HA 0.021 4.576 4.556 -0.001 0.000 0.337 263 H C -0.113 175.177 175.328 -0.062 0.000 1.198 263 H CA -0.270 55.708 56.048 -0.116 0.000 1.274 263 H CB 1.389 31.052 29.762 -0.164 0.000 1.954 263 H HN 0.763 nan 8.280 nan 0.000 0.531 264 E N 2.429 122.290 120.200 -0.565 0.000 2.187 264 E HA -0.143 4.207 4.350 -0.001 0.000 0.199 264 E C 1.415 177.960 176.600 -0.093 0.000 1.004 264 E CA 1.572 57.787 56.400 -0.308 0.000 0.813 264 E CB -0.269 29.216 29.700 -0.360 0.000 0.736 264 E HN 0.767 nan 8.360 nan 0.000 0.468 265 G N 0.158 109.011 108.800 0.088 0.000 2.920 265 G HA2 0.056 4.015 3.960 -0.001 0.000 0.208 265 G HA3 0.056 4.015 3.960 -0.001 0.000 0.208 265 G C 0.428 175.431 174.900 0.172 0.000 1.159 265 G CA -0.278 44.966 45.100 0.240 0.000 0.784 265 G HN 0.076 nan 8.290 nan 0.000 0.535 266 L N 1.931 123.233 121.223 0.132 0.000 2.264 266 L HA 0.254 4.594 4.340 -0.001 0.000 0.287 266 L C -0.811 176.085 176.870 0.043 0.000 1.039 266 L CA -1.814 53.074 54.840 0.080 0.000 0.829 266 L CB 1.920 44.021 42.059 0.069 0.000 1.211 266 L HN -0.031 nan 8.230 nan 0.000 0.427 267 P HA -0.201 nan 4.420 nan 0.000 0.218 267 P C -0.304 177.006 177.300 0.016 0.000 1.150 267 P CA 1.511 64.626 63.100 0.024 0.000 0.841 267 P CB 0.069 31.784 31.700 0.024 0.000 0.784 268 K N -2.320 118.091 120.400 0.018 0.000 2.557 268 K HA 0.539 4.859 4.320 -0.001 0.000 0.261 268 K C -3.381 173.229 176.600 0.016 0.000 0.932 268 K CA -2.294 54.002 56.287 0.014 0.000 0.829 268 K CB 0.884 33.392 32.500 0.012 0.000 1.358 268 K HN -0.351 nan 8.250 nan 0.000 0.430 269 P HA -0.075 nan 4.420 nan 0.000 0.266 269 P C -0.869 176.441 177.300 0.017 0.000 1.180 269 P CA 0.144 63.256 63.100 0.021 0.000 0.765 269 P CB 0.379 32.099 31.700 0.034 0.000 0.806 270 L N 2.287 123.509 121.223 -0.001 0.000 2.322 270 L HA 0.456 4.796 4.340 -0.001 0.000 0.279 270 L C 0.288 177.105 176.870 -0.090 0.000 1.036 270 L CA -0.156 54.664 54.840 -0.034 0.000 0.807 270 L CB 1.450 43.482 42.059 -0.044 0.000 1.226 270 L HN 0.295 nan 8.230 nan 0.000 0.433 271 T N 4.003 118.483 114.554 -0.123 0.000 2.930 271 T HA 0.530 4.880 4.350 -0.001 0.000 0.313 271 T C -0.414 174.170 174.700 -0.192 0.000 1.019 271 T CA -0.437 61.506 62.100 -0.262 0.000 1.004 271 T CB 0.755 69.533 68.868 -0.150 0.000 0.987 271 T HN 0.248 nan 8.240 nan 0.000 0.456 272 L N 2.837 123.914 121.223 -0.243 0.000 2.325 272 L HA 0.718 5.058 4.340 -0.001 0.000 0.278 272 L C 0.247 177.093 176.870 -0.040 0.000 1.023 272 L CA -1.045 53.727 54.840 -0.114 0.000 0.811 272 L CB 1.922 43.921 42.059 -0.101 0.000 1.249 272 L HN 0.359 nan 8.230 nan 0.000 0.431 273 R N 2.326 122.867 120.500 0.069 0.000 2.538 273 R HA 0.215 4.554 4.340 -0.001 0.000 0.292 273 R C -1.250 175.194 176.300 0.239 0.000 1.008 273 R CA -0.620 55.594 56.100 0.190 0.000 0.896 273 R CB 1.916 32.294 30.300 0.131 0.000 1.187 273 R HN 0.705 nan 8.270 nan 0.000 0.440 274 W N 6.390 127.810 121.300 0.201 0.000 2.308 274 W HA 0.083 4.744 4.660 0.000 0.000 0.324 274 W C -0.751 175.841 176.519 0.122 0.000 1.387 274 W CA 0.853 58.302 57.345 0.173 0.000 1.250 274 W CB 0.476 30.063 29.460 0.212 0.000 1.257 274 W HN 0.842 nan 8.180 nan 0.000 0.554 275 E N 0.000 119.984 120.200 -0.360 0.000 2.725 275 E HA 0.000 4.350 4.350 -0.001 0.000 0.291 275 E CA 0.000 56.281 56.400 -0.199 0.000 0.976 275 E CB 0.000 29.680 29.700 -0.033 0.000 0.812 275 E HN 0.000 nan 8.360 nan 0.000 0.440