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 2x4u_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 3.959 3.960 -0.001 0.000 0.244 1 G C 0.000 174.815 174.900 -0.142 0.000 0.946 1 G CA 0.000 45.065 45.100 -0.058 0.000 0.502 2 S N -0.674 114.893 115.700 -0.222 0.000 2.672 2 S HA 0.829 5.298 4.470 -0.001 0.000 0.276 2 S C -0.422 173.890 174.600 -0.480 0.000 1.207 2 S CA -0.570 57.510 58.200 -0.201 0.000 1.002 2 S CB 1.407 64.554 63.200 -0.089 0.000 0.998 2 S HN 0.749 nan 8.310 nan 0.000 0.542 3 H N -0.294 118.759 119.070 -0.028 0.000 2.985 3 H HA 0.688 5.244 4.556 -0.001 0.000 0.360 3 H C -0.790 174.525 175.328 -0.021 0.000 1.221 3 H CA -0.656 55.365 56.048 -0.045 0.000 1.121 3 H CB 1.982 31.658 29.762 -0.142 0.000 1.854 3 H HN 0.887 nan 8.280 nan 0.000 0.551 4 S N 0.891 116.690 115.700 0.165 0.000 2.549 4 S HA 0.606 5.076 4.470 -0.001 0.000 0.280 4 S C -0.689 174.022 174.600 0.185 0.000 1.109 4 S CA -0.936 57.367 58.200 0.170 0.000 0.905 4 S CB 2.654 65.978 63.200 0.207 0.000 1.081 4 S HN 0.594 nan 8.310 nan 0.000 0.477 5 M N 2.449 122.165 119.600 0.195 0.000 2.321 5 M HA 0.595 5.075 4.480 -0.001 0.000 0.315 5 M C -1.405 175.030 176.300 0.225 0.000 1.052 5 M CA -0.390 55.041 55.300 0.218 0.000 0.936 5 M CB 1.569 34.315 32.600 0.244 0.000 1.639 5 M HN 0.881 nan 8.290 nan 0.000 0.433 6 R N 3.537 124.145 120.500 0.179 0.000 2.604 6 R HA 0.448 4.787 4.340 -0.001 0.000 0.281 6 R C -2.087 174.115 176.300 -0.162 0.000 1.020 6 R CA -0.741 55.402 56.100 0.072 0.000 0.899 6 R CB 2.099 32.456 30.300 0.095 0.000 1.205 6 R HN 0.612 nan 8.270 nan 0.000 0.450 7 Y N 1.668 121.838 120.300 -0.216 0.000 2.352 7 Y HA 0.451 5.000 4.550 -0.001 0.000 0.339 7 Y C -0.416 174.993 175.900 -0.818 0.000 0.992 7 Y CA -0.590 57.244 58.100 -0.444 0.000 1.100 7 Y CB 1.402 39.540 38.460 -0.537 0.000 1.192 7 Y HN 0.399 nan 8.280 nan 0.000 0.458 8 F N 3.807 123.476 119.950 -0.468 0.000 2.467 8 F HA 0.556 5.082 4.527 -0.001 0.000 0.336 8 F C -1.092 174.317 175.800 -0.651 0.000 1.123 8 F CA -0.941 56.835 58.000 -0.373 0.000 0.964 8 F CB 0.991 39.904 39.000 -0.145 0.000 1.136 8 F HN 0.227 nan 8.300 nan 0.000 0.447 9 F N 1.007 120.961 119.950 0.007 0.000 2.493 9 F HA 0.591 5.117 4.527 -0.001 0.000 0.329 9 F C -0.045 175.625 175.800 -0.216 0.000 1.126 9 F CA -0.827 57.065 58.000 -0.180 0.000 0.937 9 F CB 2.203 41.131 39.000 -0.120 0.000 1.146 9 F HN 0.233 nan 8.300 nan 0.000 0.442 10 T N 1.506 115.969 114.554 -0.151 0.000 2.824 10 T HA 0.503 4.852 4.350 -0.001 0.000 0.282 10 T C -0.873 173.789 174.700 -0.064 0.000 0.993 10 T CA -0.803 61.241 62.100 -0.092 0.000 0.967 10 T CB 1.728 70.555 68.868 -0.068 0.000 0.960 10 T HN 0.483 nan 8.240 nan 0.000 0.441 11 S N 2.101 117.834 115.700 0.055 0.000 2.647 11 S HA 0.667 5.136 4.470 -0.001 0.000 0.300 11 S C -0.983 173.707 174.600 0.151 0.000 1.129 11 S CA -0.544 57.772 58.200 0.193 0.000 1.029 11 S CB 0.688 64.074 63.200 0.309 0.000 1.007 11 S HN 0.496 nan 8.310 nan 0.000 0.484 12 V N 4.834 124.831 119.914 0.138 0.000 2.409 12 V HA 0.432 4.552 4.120 -0.001 0.000 0.290 12 V C 0.212 176.372 176.094 0.110 0.000 1.017 12 V CA -0.928 61.435 62.300 0.104 0.000 0.841 12 V CB 1.467 33.323 31.823 0.055 0.000 1.003 12 V HN 0.968 nan 8.190 nan 0.000 0.426 13 S N 5.291 121.067 115.700 0.128 0.000 2.549 13 S HA 0.409 4.879 4.470 -0.001 0.000 0.283 13 S C 0.085 174.733 174.600 0.079 0.000 1.320 13 S CA -0.420 57.850 58.200 0.118 0.000 1.058 13 S CB 0.366 63.660 63.200 0.157 0.000 0.882 13 S HN 0.736 nan 8.310 nan 0.000 0.498 14 R N 2.232 122.772 120.500 0.067 0.000 2.585 14 R HA 0.317 4.656 4.340 -0.001 0.000 0.278 14 R C -3.043 173.283 176.300 0.042 0.000 1.663 14 R CA -1.735 54.392 56.100 0.044 0.000 1.592 14 R CB 0.841 31.163 30.300 0.038 0.000 1.200 14 R HN 0.448 nan 8.270 nan 0.000 0.611 15 P HA -0.028 nan 4.420 nan 0.000 0.264 15 P C 0.833 178.151 177.300 0.030 0.000 1.193 15 P CA 0.953 64.079 63.100 0.043 0.000 0.763 15 P CB 0.768 32.498 31.700 0.050 0.000 0.810 16 G N 3.247 112.063 108.800 0.028 0.000 2.168 16 G HA2 -0.319 3.640 3.960 -0.001 0.000 0.257 16 G HA3 -0.319 3.640 3.960 -0.001 0.000 0.257 16 G C 0.487 175.398 174.900 0.018 0.000 0.997 16 G CA -0.056 45.056 45.100 0.021 0.000 0.708 16 G HN 0.621 nan 8.290 nan 0.000 0.520 17 R N -0.693 119.820 120.500 0.021 0.000 2.599 17 R HA 0.486 4.826 4.340 -0.001 0.000 0.451 17 R C 0.993 177.307 176.300 0.023 0.000 0.988 17 R CA 0.184 56.295 56.100 0.019 0.000 1.085 17 R CB 0.625 30.935 30.300 0.016 0.000 1.452 17 R HN 1.544 nan 8.270 nan 0.000 0.596 18 G N 1.148 109.963 108.800 0.025 0.000 2.796 18 G HA2 -0.220 3.739 3.960 -0.001 0.000 0.571 18 G HA3 -0.220 3.739 3.960 -0.001 0.000 0.571 18 G C -0.507 174.417 174.900 0.039 0.000 1.370 18 G CA -0.946 44.171 45.100 0.029 0.000 0.856 18 G HN 0.152 nan 8.290 nan 0.000 0.538 19 E N 0.652 120.878 120.200 0.043 0.000 2.458 19 E HA 0.169 4.519 4.350 -0.001 0.000 0.264 19 E C -1.841 174.802 176.600 0.073 0.000 1.097 19 E CA -0.362 56.071 56.400 0.055 0.000 0.973 19 E CB -0.136 29.599 29.700 0.057 0.000 0.963 19 E HN 0.312 nan 8.360 nan 0.000 0.451 20 P HA 0.052 nan 4.420 nan 0.000 0.269 20 P C -0.173 177.215 177.300 0.146 0.000 1.209 20 P CA -0.100 63.069 63.100 0.115 0.000 0.776 20 P CB 0.439 32.220 31.700 0.136 0.000 0.876 21 R N 2.593 123.173 120.500 0.133 0.000 2.491 21 R HA 0.350 4.689 4.340 -0.001 0.000 0.283 21 R C -1.366 175.081 176.300 0.244 0.000 1.072 21 R CA 0.256 56.442 56.100 0.144 0.000 1.048 21 R CB -0.577 29.768 30.300 0.075 0.000 0.983 21 R HN 0.379 nan 8.270 nan 0.000 0.450 22 F N 5.903 125.918 119.950 0.107 0.000 2.507 22 F HA 0.550 5.076 4.527 -0.001 0.000 0.328 22 F C -1.254 174.656 175.800 0.184 0.000 1.136 22 F CA -1.003 57.093 58.000 0.161 0.000 0.930 22 F CB 1.100 40.246 39.000 0.245 0.000 1.166 22 F HN 0.413 nan 8.300 nan 0.000 0.436 23 I N 5.572 125.851 120.570 -0.484 0.000 2.466 23 I HA 0.690 4.859 4.170 -0.001 0.000 0.289 23 I C -0.816 174.985 176.117 -0.526 0.000 1.026 23 I CA -0.906 60.179 61.300 -0.358 0.000 1.078 23 I CB 1.896 39.781 38.000 -0.192 0.000 1.249 23 I HN 0.746 nan 8.210 nan 0.000 0.429 24 A N 6.268 128.909 122.820 -0.298 0.000 2.355 24 A HA 0.900 5.220 4.320 -0.001 0.000 0.317 24 A C -0.836 176.634 177.584 -0.188 0.000 1.094 24 A CA -0.568 51.296 52.037 -0.289 0.000 0.764 24 A CB 1.807 20.777 19.000 -0.050 0.000 1.230 24 A HN 0.603 nan 8.150 nan 0.000 0.448 25 V N -0.555 119.221 119.914 -0.229 0.000 2.925 25 V HA 0.983 5.103 4.120 -0.001 0.000 0.311 25 V C -0.018 176.017 176.094 -0.097 0.000 1.104 25 V CA -0.083 62.126 62.300 -0.151 0.000 0.954 25 V CB 1.506 33.273 31.823 -0.094 0.000 1.022 25 V HN 1.536 nan 8.190 nan 0.000 0.427 26 G N 2.001 110.611 108.800 -0.317 0.000 2.452 26 G HA2 0.721 4.680 3.960 -0.001 0.000 0.324 26 G HA3 0.721 4.680 3.960 -0.001 0.000 0.324 26 G C -1.939 172.777 174.900 -0.308 0.000 1.214 26 G CA -0.710 44.089 45.100 -0.501 0.000 0.947 26 G HN 0.738 nan 8.290 nan 0.000 0.478 27 Y N 0.435 120.839 120.300 0.173 0.000 2.462 27 Y HA 0.487 5.037 4.550 -0.001 0.000 0.346 27 Y C -0.129 176.019 175.900 0.413 0.000 0.976 27 Y CA -0.850 57.491 58.100 0.402 0.000 1.044 27 Y CB 2.969 41.622 38.460 0.321 0.000 1.230 27 Y HN 0.356 nan 8.280 nan 0.000 0.455 28 V N 4.486 124.693 119.914 0.488 0.000 2.347 28 V HA 0.256 4.376 4.120 -0.001 0.000 0.280 28 V C -0.193 176.098 176.094 0.330 0.000 1.021 28 V CA -0.619 61.832 62.300 0.252 0.000 0.847 28 V CB 0.734 32.556 31.823 -0.001 0.000 0.990 28 V HN 0.979 nan 8.190 nan 0.000 0.444 29 D N 3.486 124.058 120.400 0.288 0.000 3.608 29 D HA -0.234 4.405 4.640 -0.001 0.000 0.152 29 D C 0.548 177.034 176.300 0.310 0.000 0.971 29 D CA 1.748 55.908 54.000 0.267 0.000 1.072 29 D CB -0.321 40.659 40.800 0.300 0.000 0.507 29 D HN 0.696 nan 8.370 nan 0.000 0.520 30 D N 0.582 121.183 120.400 0.335 0.000 2.395 30 D HA 0.161 4.800 4.640 -0.001 0.000 0.226 30 D C -0.315 176.423 176.300 0.730 0.000 1.146 30 D CA 0.461 54.706 54.000 0.410 0.000 0.830 30 D CB 0.110 40.999 40.800 0.148 0.000 0.958 30 D HN 0.049 nan 8.370 nan 0.000 0.501 31 T N 0.794 115.760 114.554 0.687 0.000 2.791 31 T HA 0.181 4.530 4.350 -0.001 0.000 0.288 31 T C -0.020 174.927 174.700 0.412 0.000 0.999 31 T CA -0.591 61.838 62.100 0.549 0.000 0.952 31 T CB 2.448 71.601 68.868 0.476 0.000 0.938 31 T HN -0.037 nan 8.240 nan 0.000 0.444 32 Q N 2.433 122.274 119.800 0.069 0.000 2.352 32 Q HA 0.321 4.660 4.340 -0.001 0.000 0.260 32 Q C -0.219 175.743 176.000 -0.063 0.000 0.976 32 Q CA -0.096 55.465 55.803 -0.405 0.000 0.881 32 Q CB 0.352 28.679 28.738 -0.685 0.000 1.235 32 Q HN 0.820 nan 8.270 nan 0.000 0.419 33 F N 1.920 121.684 119.950 -0.310 0.000 2.912 33 F HA 0.300 4.827 4.527 -0.001 0.000 0.357 33 F C -0.657 175.006 175.800 -0.227 0.000 1.003 33 F CA -0.288 57.493 58.000 -0.364 0.000 1.132 33 F CB 0.240 38.934 39.000 -0.510 0.000 1.055 33 F HN 0.211 nan 8.300 nan 0.000 0.572 34 V N 0.598 120.046 119.914 -0.775 0.000 3.159 34 V HA 0.951 5.070 4.120 -0.001 0.000 0.308 34 V C -1.108 174.814 176.094 -0.287 0.000 1.190 34 V CA -1.092 60.973 62.300 -0.393 0.000 1.037 34 V CB 1.976 33.612 31.823 -0.313 0.000 1.060 34 V HN 0.639 nan 8.190 nan 0.000 0.437 35 R N 1.203 121.637 120.500 -0.110 0.000 2.663 35 R HA 0.797 5.136 4.340 -0.001 0.000 0.267 35 R C -2.081 174.261 176.300 0.071 0.000 1.038 35 R CA -0.547 55.510 56.100 -0.072 0.000 0.886 35 R CB 1.395 31.618 30.300 -0.129 0.000 1.249 35 R HN 1.112 nan 8.270 nan 0.000 0.463 36 F N 1.671 121.580 119.950 -0.069 0.000 2.547 36 F HA 0.566 5.093 4.527 -0.001 0.000 0.316 36 F C -1.521 174.262 175.800 -0.029 0.000 1.121 36 F CA -0.639 57.358 58.000 -0.006 0.000 0.911 36 F CB 2.299 41.353 39.000 0.091 0.000 1.179 36 F HN 0.705 nan 8.300 nan 0.000 0.443 37 D N 3.081 123.046 120.400 -0.726 0.000 2.620 37 D HA 0.169 4.809 4.640 -0.001 0.000 0.252 37 D C 0.591 176.474 176.300 -0.696 0.000 1.207 37 D CA -0.048 53.651 54.000 -0.500 0.000 0.884 37 D CB 2.097 42.729 40.800 -0.280 0.000 1.262 37 D HN 0.582 nan 8.370 nan 0.000 0.552 38 S N 2.398 117.876 115.700 -0.370 0.000 2.465 38 S HA -0.161 4.308 4.470 -0.001 0.000 0.241 38 S C 0.857 175.395 174.600 -0.103 0.000 1.000 38 S CA 0.818 58.941 58.200 -0.129 0.000 0.964 38 S CB 0.122 63.471 63.200 0.249 0.000 0.763 38 S HN 0.372 nan 8.310 nan 0.000 0.512 39 D N 1.754 122.084 120.400 -0.116 0.000 2.339 39 D HA 0.455 5.094 4.640 -0.001 0.000 0.217 39 D C 0.755 176.990 176.300 -0.108 0.000 1.050 39 D CA 0.400 54.352 54.000 -0.079 0.000 0.856 39 D CB 0.219 40.988 40.800 -0.053 0.000 0.922 39 D HN 0.585 nan 8.370 nan 0.000 0.518 40 A N 0.313 123.028 122.820 -0.175 0.000 2.287 40 A HA 0.587 4.906 4.320 -0.001 0.000 0.273 40 A C 1.547 179.056 177.584 -0.125 0.000 1.091 40 A CA 0.220 52.160 52.037 -0.162 0.000 0.817 40 A CB 0.703 19.572 19.000 -0.219 0.000 1.069 40 A HN 0.110 nan 8.150 nan 0.000 0.492 41 A N 0.561 123.323 122.820 -0.096 0.000 1.873 41 A HA -0.048 4.272 4.320 -0.001 0.000 0.215 41 A C 2.438 179.988 177.584 -0.057 0.000 1.186 41 A CA 2.356 54.354 52.037 -0.066 0.000 0.616 41 A CB -1.221 17.745 19.000 -0.057 0.000 0.823 41 A HN 1.674 nan 8.150 nan 0.000 0.442 42 S N -1.985 113.673 115.700 -0.071 0.000 2.399 42 S HA -0.183 4.286 4.470 -0.001 0.000 0.231 42 S C 0.907 175.507 174.600 -0.000 0.000 1.022 42 S CA 1.331 59.505 58.200 -0.044 0.000 0.983 42 S CB -0.306 62.856 63.200 -0.063 0.000 0.803 42 S HN 0.534 nan 8.310 nan 0.000 0.480 43 Q N 0.301 120.093 119.800 -0.014 0.000 2.494 43 Q HA -0.116 4.224 4.340 -0.001 0.000 0.272 43 Q C -0.727 175.442 176.000 0.282 0.000 1.145 43 Q CA 0.978 56.850 55.803 0.115 0.000 0.943 43 Q CB -1.312 27.499 28.738 0.122 0.000 1.338 43 Q HN 0.668 nan 8.270 nan 0.000 0.492 44 R N -0.560 120.074 120.500 0.223 0.000 2.837 44 R HA 0.535 4.875 4.340 -0.001 0.000 0.271 44 R C 0.237 176.751 176.300 0.357 0.000 0.993 44 R CA -1.357 54.903 56.100 0.268 0.000 0.931 44 R CB 0.689 31.056 30.300 0.111 0.000 1.206 44 R HN 0.161 nan 8.270 nan 0.000 0.474 45 M N 1.503 121.328 119.600 0.374 0.000 2.248 45 M HA 0.063 4.543 4.480 -0.001 0.000 0.345 45 M C -0.444 175.964 176.300 0.181 0.000 1.243 45 M CA 1.272 56.787 55.300 0.358 0.000 1.090 45 M CB 0.311 33.132 32.600 0.368 0.000 1.683 45 M HN 0.396 nan 8.290 nan 0.000 0.450 46 E N 5.156 125.392 120.200 0.059 0.000 2.312 46 E HA 0.539 4.889 4.350 -0.001 0.000 0.267 46 E C -2.588 173.895 176.600 -0.195 0.000 0.894 46 E CA -2.161 54.093 56.400 -0.243 0.000 0.773 46 E CB 1.518 31.102 29.700 -0.193 0.000 1.241 46 E HN 0.413 nan 8.360 nan 0.000 0.432 47 P HA 0.220 nan 4.420 nan 0.000 0.279 47 P C -0.260 176.947 177.300 -0.154 0.000 1.239 47 P CA -0.422 62.610 63.100 -0.114 0.000 0.789 47 P CB 0.815 32.406 31.700 -0.182 0.000 0.933 48 R N 0.723 121.125 120.500 -0.164 0.000 2.549 48 R HA 0.520 4.860 4.340 -0.001 0.000 0.361 48 R C -0.103 176.070 176.300 -0.212 0.000 0.969 48 R CA -0.250 55.738 56.100 -0.186 0.000 1.158 48 R CB 0.534 30.712 30.300 -0.204 0.000 1.456 48 R HN 0.516 nan 8.270 nan 0.000 0.540 49 A N 0.987 123.616 122.820 -0.318 0.000 2.449 49 A HA 0.642 4.961 4.320 -0.001 0.000 0.302 49 A C -2.239 175.067 177.584 -0.463 0.000 1.048 49 A CA -1.341 50.413 52.037 -0.472 0.000 0.708 49 A CB 1.996 20.420 19.000 -0.960 0.000 1.274 49 A HN -0.198 nan 8.150 nan 0.000 0.410 50 P HA -0.123 nan 4.420 nan 0.000 0.218 50 P C 1.269 178.540 177.300 -0.048 0.000 1.149 50 P CA 1.410 64.449 63.100 -0.102 0.000 0.817 50 P CB -0.027 31.678 31.700 0.009 0.000 0.785 51 W N -1.498 119.828 121.300 0.044 0.000 2.825 51 W HA 0.162 4.821 4.660 -0.001 0.000 0.243 51 W C 0.975 177.530 176.519 0.061 0.000 1.293 51 W CA -0.019 57.352 57.345 0.042 0.000 1.403 51 W CB -1.034 28.437 29.460 0.018 0.000 1.134 51 W HN -0.059 nan 8.180 nan 0.000 0.666 52 I N 1.056 121.481 120.570 -0.242 0.000 4.070 52 I HA 0.046 4.215 4.170 -0.001 0.000 0.328 52 I C 2.131 178.344 176.117 0.160 0.000 1.298 52 I CA 0.566 61.800 61.300 -0.111 0.000 1.173 52 I CB -0.073 37.708 38.000 -0.365 0.000 1.051 52 I HN -0.197 nan 8.210 nan 0.000 0.409 53 E N 0.180 120.449 120.200 0.115 0.000 2.204 53 E HA -0.188 4.162 4.350 -0.001 0.000 0.195 53 E C 0.807 177.567 176.600 0.267 0.000 0.990 53 E CA 0.747 57.257 56.400 0.182 0.000 0.821 53 E CB 0.049 29.768 29.700 0.032 0.000 0.750 53 E HN 0.409 nan 8.360 nan 0.000 0.477 54 Q N 0.221 120.145 119.800 0.207 0.000 2.211 54 Q HA 0.033 4.373 4.340 -0.001 0.000 0.231 54 Q C 0.698 176.809 176.000 0.185 0.000 0.865 54 Q CA 0.183 56.101 55.803 0.192 0.000 0.997 54 Q CB 0.993 29.811 28.738 0.133 0.000 1.101 54 Q HN 0.144 nan 8.270 nan 0.000 0.468 55 E N 0.868 121.180 120.200 0.186 0.000 2.150 55 E HA 0.036 4.385 4.350 -0.001 0.000 0.193 55 E C 0.448 177.100 176.600 0.087 0.000 0.985 55 E CA 0.995 57.387 56.400 -0.014 0.000 0.814 55 E CB 0.169 29.526 29.700 -0.573 0.000 0.752 55 E HN 0.478 nan 8.360 nan 0.000 0.466 56 G N -1.134 107.809 108.800 0.238 0.000 2.570 56 G HA2 -0.137 3.822 3.960 -0.001 0.000 0.686 56 G HA3 -0.137 3.822 3.960 -0.001 0.000 0.686 56 G C -2.041 173.064 174.900 0.340 0.000 1.257 56 G CA -0.407 44.848 45.100 0.258 0.000 0.846 56 G HN -0.043 nan 8.290 nan 0.000 0.627 57 P HA -0.113 nan 4.420 nan 0.000 0.215 57 P C 1.381 178.816 177.300 0.225 0.000 1.153 57 P CA 1.594 64.865 63.100 0.283 0.000 0.853 57 P CB 0.124 31.935 31.700 0.184 0.000 0.788 58 E N -0.233 120.067 120.200 0.167 0.000 2.058 58 E HA -0.225 4.125 4.350 -0.001 0.000 0.194 58 E C 2.136 178.782 176.600 0.077 0.000 0.997 58 E CA 1.299 57.769 56.400 0.117 0.000 0.801 58 E CB -0.898 28.872 29.700 0.117 0.000 0.746 58 E HN 0.232 nan 8.360 nan 0.000 0.450 59 Y N -0.459 119.797 120.300 -0.073 0.000 2.097 59 Y HA -0.251 4.298 4.550 -0.001 0.000 0.282 59 Y C 2.190 177.914 175.900 -0.294 0.000 1.152 59 Y CA 2.495 60.430 58.100 -0.275 0.000 1.136 59 Y CB -0.756 37.438 38.460 -0.444 0.000 0.975 59 Y HN 0.068 nan 8.280 nan 0.000 0.498 60 W N 0.599 122.021 121.300 0.202 0.000 2.381 60 W HA -0.148 4.512 4.660 -0.001 0.000 0.301 60 W C 2.155 178.675 176.519 0.000 0.000 1.205 60 W CA 0.870 58.274 57.345 0.098 0.000 1.285 60 W CB -0.416 29.134 29.460 0.150 0.000 1.133 60 W HN 0.047 nan 8.180 nan 0.000 0.521 61 D N -0.340 120.188 120.400 0.213 0.000 2.123 61 D HA -0.142 4.497 4.640 -0.001 0.000 0.196 61 D C 2.369 178.679 176.300 0.016 0.000 0.992 61 D CA 1.866 55.931 54.000 0.109 0.000 0.833 61 D CB -1.073 39.782 40.800 0.091 0.000 0.954 61 D HN 0.212 nan 8.370 nan 0.000 0.455 62 G N 0.768 109.530 108.800 -0.063 0.000 2.404 62 G HA2 -0.211 3.749 3.960 -0.001 0.000 0.215 62 G HA3 -0.211 3.749 3.960 -0.001 0.000 0.215 62 G C 1.516 176.302 174.900 -0.190 0.000 1.174 62 G CA 0.386 45.404 45.100 -0.136 0.000 0.780 62 G HN 0.130 nan 8.290 nan 0.000 0.537 63 E N 0.579 120.604 120.200 -0.293 0.000 2.106 63 E HA -0.077 4.273 4.350 -0.001 0.000 0.192 63 E C 2.733 179.269 176.600 -0.107 0.000 0.984 63 E CA 1.209 57.449 56.400 -0.268 0.000 0.806 63 E CB -0.790 28.682 29.700 -0.380 0.000 0.750 63 E HN 0.312 nan 8.360 nan 0.000 0.458 64 T N 1.249 115.800 114.554 -0.005 0.000 2.708 64 T HA -0.157 4.192 4.350 -0.001 0.000 0.266 64 T C 1.936 176.605 174.700 -0.051 0.000 1.037 64 T CA 1.441 63.556 62.100 0.026 0.000 1.146 64 T CB -0.089 68.848 68.868 0.114 0.000 0.865 64 T HN 0.167 nan 8.240 nan 0.000 0.435 65 R N 1.140 121.614 120.500 -0.042 0.000 2.083 65 R HA -0.095 4.244 4.340 -0.001 0.000 0.237 65 R C 2.265 178.521 176.300 -0.074 0.000 1.137 65 R CA 1.560 57.629 56.100 -0.051 0.000 0.951 65 R CB -0.082 30.195 30.300 -0.038 0.000 0.851 65 R HN 0.308 nan 8.270 nan 0.000 0.434 66 K N -0.168 120.181 120.400 -0.084 0.000 2.057 66 K HA -0.075 4.244 4.320 -0.001 0.000 0.206 66 K C 1.974 178.559 176.600 -0.026 0.000 1.050 66 K CA 1.199 57.458 56.287 -0.046 0.000 0.935 66 K CB -0.161 32.296 32.500 -0.072 0.000 0.715 66 K HN 0.070 nan 8.250 nan 0.000 0.439 67 V N 1.766 121.576 119.914 -0.173 0.000 2.759 67 V HA -0.205 3.914 4.120 -0.001 0.000 0.256 67 V C 1.663 177.558 176.094 -0.332 0.000 1.080 67 V CA 1.667 63.817 62.300 -0.250 0.000 1.101 67 V CB -0.209 31.427 31.823 -0.312 0.000 0.698 67 V HN 0.243 nan 8.190 nan 0.000 0.477 68 K N -0.035 120.173 120.400 -0.319 0.000 2.103 68 K HA 0.015 4.335 4.320 -0.001 0.000 0.204 68 K C 2.269 178.752 176.600 -0.195 0.000 1.052 68 K CA 1.220 57.340 56.287 -0.277 0.000 0.945 68 K CB -0.351 32.059 32.500 -0.150 0.000 0.722 68 K HN 0.523 nan 8.250 nan 0.000 0.443 69 A N 1.120 123.872 122.820 -0.114 0.000 1.908 69 A HA -0.212 4.108 4.320 -0.001 0.000 0.218 69 A C 1.700 179.195 177.584 -0.149 0.000 1.181 69 A CA 1.642 53.615 52.037 -0.108 0.000 0.627 69 A CB -0.744 18.212 19.000 -0.073 0.000 0.818 69 A HN 0.270 nan 8.150 nan 0.000 0.445 70 H N -0.724 118.200 119.070 -0.244 0.000 2.321 70 H HA -0.083 4.473 4.556 -0.001 0.000 0.300 70 H C 2.644 177.736 175.328 -0.393 0.000 1.087 70 H CA 1.702 57.616 56.048 -0.224 0.000 1.319 70 H CB -0.318 29.364 29.762 -0.134 0.000 1.379 70 H HN 0.512 nan 8.280 nan 0.000 0.501 71 S N -0.391 114.883 115.700 -0.710 0.000 2.383 71 S HA -0.223 4.247 4.470 -0.001 0.000 0.229 71 S C 2.158 176.471 174.600 -0.479 0.000 1.030 71 S CA 1.437 58.893 58.200 -1.240 0.000 1.002 71 S CB -0.086 62.581 63.200 -0.889 0.000 0.829 71 S HN 0.412 nan 8.310 nan 0.000 0.467 72 Q N 0.124 119.752 119.800 -0.287 0.000 2.096 72 Q HA -0.054 4.285 4.340 -0.001 0.000 0.197 72 Q C 2.138 178.049 176.000 -0.149 0.000 0.964 72 Q CA 1.649 57.352 55.803 -0.166 0.000 0.838 72 Q CB -0.853 27.808 28.738 -0.129 0.000 0.906 72 Q HN 0.563 nan 8.270 nan 0.000 0.444 73 T N 0.804 115.239 114.554 -0.198 0.000 2.665 73 T HA -0.168 4.182 4.350 -0.001 0.000 0.268 73 T C 1.557 176.136 174.700 -0.202 0.000 1.035 73 T CA 1.424 63.387 62.100 -0.228 0.000 1.151 73 T CB -0.321 68.338 68.868 -0.348 0.000 0.862 73 T HN 0.425 nan 8.240 nan 0.000 0.438 74 H N 0.405 119.427 119.070 -0.082 0.000 2.457 74 H HA 0.047 4.602 4.556 -0.001 0.000 0.294 74 H C 2.570 177.905 175.328 0.013 0.000 1.064 74 H CA 1.036 57.099 56.048 0.024 0.000 1.330 74 H CB -0.084 29.745 29.762 0.112 0.000 1.395 74 H HN 0.286 nan 8.280 nan 0.000 0.541 75 R N 1.012 121.544 120.500 0.052 0.000 2.073 75 R HA -0.096 4.243 4.340 -0.001 0.000 0.234 75 R C 2.094 178.396 176.300 0.004 0.000 1.134 75 R CA 1.311 57.431 56.100 0.033 0.000 0.952 75 R CB -0.169 30.128 30.300 -0.004 0.000 0.850 75 R HN 0.044 nan 8.270 nan 0.000 0.433 76 V N 1.592 121.484 119.914 -0.035 0.000 2.453 76 V HA -0.183 3.936 4.120 -0.001 0.000 0.247 76 V C 1.663 177.705 176.094 -0.088 0.000 1.048 76 V CA 1.871 64.133 62.300 -0.063 0.000 1.049 76 V CB -0.461 31.315 31.823 -0.079 0.000 0.672 76 V HN 0.340 nan 8.190 nan 0.000 0.457 77 D N 0.254 120.614 120.400 -0.068 0.000 2.133 77 D HA -0.169 4.471 4.640 -0.001 0.000 0.195 77 D C 2.100 178.328 176.300 -0.120 0.000 0.997 77 D CA 1.316 55.264 54.000 -0.087 0.000 0.840 77 D CB -0.231 40.600 40.800 0.053 0.000 0.947 77 D HN 0.339 nan 8.370 nan 0.000 0.452 78 L N 0.138 121.347 121.223 -0.023 0.000 2.046 78 L HA -0.069 4.271 4.340 -0.001 0.000 0.208 78 L C 2.544 179.366 176.870 -0.080 0.000 1.077 78 L CA 1.370 56.206 54.840 -0.007 0.000 0.747 78 L CB -0.575 41.538 42.059 0.091 0.000 0.896 78 L HN 0.091 nan 8.230 nan 0.000 0.432 79 G N -0.978 107.771 108.800 -0.085 0.000 2.402 79 G HA2 -0.204 3.755 3.960 -0.001 0.000 0.216 79 G HA3 -0.204 3.755 3.960 -0.001 0.000 0.216 79 G C 1.571 176.354 174.900 -0.196 0.000 1.162 79 G CA 1.144 46.183 45.100 -0.102 0.000 0.777 79 G HN 0.274 nan 8.290 nan 0.000 0.539 80 T N 1.544 115.926 114.554 -0.287 0.000 2.708 80 T HA -0.057 4.293 4.350 -0.001 0.000 0.266 80 T C 2.424 176.677 174.700 -0.745 0.000 1.037 80 T CA 0.998 62.788 62.100 -0.517 0.000 1.146 80 T CB -0.238 68.291 68.868 -0.564 0.000 0.865 80 T HN 0.139 nan 8.240 nan 0.000 0.435 81 L N 0.363 121.221 121.223 -0.609 0.000 2.141 81 L HA 0.004 4.343 4.340 -0.001 0.000 0.209 81 L C 2.840 179.566 176.870 -0.240 0.000 1.094 81 L CA 1.080 55.575 54.840 -0.574 0.000 0.763 81 L CB -0.443 41.029 42.059 -0.978 0.000 0.908 81 L HN 0.131 nan 8.230 nan 0.000 0.437 82 R N 0.268 120.640 120.500 -0.213 0.000 2.120 82 R HA -0.122 4.218 4.340 -0.001 0.000 0.234 82 R C 2.130 178.418 176.300 -0.021 0.000 1.123 82 R CA 1.317 57.367 56.100 -0.082 0.000 0.975 82 R CB -0.300 29.950 30.300 -0.084 0.000 0.866 82 R HN 0.389 nan 8.270 nan 0.000 0.446 83 G N -1.073 107.668 108.800 -0.098 0.000 2.572 83 G HA2 -0.178 3.782 3.960 -0.001 0.000 0.216 83 G HA3 -0.178 3.782 3.960 -0.001 0.000 0.216 83 G C 0.748 175.698 174.900 0.084 0.000 1.133 83 G CA 0.094 45.171 45.100 -0.038 0.000 0.791 83 G HN 0.259 nan 8.290 nan 0.000 0.538 84 Y N -0.730 119.504 120.300 -0.110 0.000 2.365 84 Y HA 0.204 4.753 4.550 -0.001 0.000 0.293 84 Y C 1.655 177.376 175.900 -0.298 0.000 1.119 84 Y CA -0.461 57.495 58.100 -0.241 0.000 1.203 84 Y CB -0.278 37.959 38.460 -0.371 0.000 1.026 84 Y HN 0.303 nan 8.280 nan 0.000 0.549 85 Y N -0.387 119.995 120.300 0.136 0.000 2.458 85 Y HA 0.151 4.700 4.550 -0.001 0.000 0.256 85 Y C 0.662 176.605 175.900 0.072 0.000 1.159 85 Y CA -0.335 57.830 58.100 0.110 0.000 1.261 85 Y CB -0.308 38.238 38.460 0.144 0.000 1.119 85 Y HN 0.052 nan 8.280 nan 0.000 0.524 86 N N 1.925 120.720 118.700 0.158 0.000 2.667 86 N HA -0.235 4.504 4.740 -0.001 0.000 0.263 86 N C -0.803 174.774 175.510 0.112 0.000 1.038 86 N CA 0.148 53.260 53.050 0.104 0.000 0.749 86 N CB -0.375 38.160 38.487 0.080 0.000 0.892 86 N HN 0.473 nan 8.380 nan 0.000 0.546 87 Q N 0.043 119.904 119.800 0.101 0.000 2.215 87 Q HA 0.456 4.795 4.340 -0.001 0.000 0.256 87 Q C 0.132 176.186 176.000 0.090 0.000 0.972 87 Q CA -0.743 55.118 55.803 0.097 0.000 0.889 87 Q CB 1.310 30.073 28.738 0.041 0.000 1.281 87 Q HN 0.491 nan 8.270 nan 0.000 0.456 88 S N -0.234 115.537 115.700 0.118 0.000 2.579 88 S HA -0.040 4.430 4.470 -0.001 0.000 0.275 88 S C 0.798 175.466 174.600 0.115 0.000 1.345 88 S CA -0.151 58.110 58.200 0.101 0.000 1.031 88 S CB 0.650 63.905 63.200 0.092 0.000 0.892 88 S HN 0.816 nan 8.310 nan 0.000 0.529 89 E N 1.224 121.472 120.200 0.081 0.000 2.358 89 E HA 0.007 4.356 4.350 -0.001 0.000 0.195 89 E C 1.552 178.201 176.600 0.081 0.000 1.010 89 E CA 0.777 57.222 56.400 0.075 0.000 0.856 89 E CB -0.306 29.423 29.700 0.049 0.000 0.795 89 E HN 0.771 nan 8.360 nan 0.000 0.504 90 A N 1.651 124.516 122.820 0.074 0.000 2.178 90 A HA 0.250 4.569 4.320 -0.001 0.000 0.211 90 A C 1.373 178.986 177.584 0.049 0.000 1.157 90 A CA 0.443 52.512 52.037 0.053 0.000 0.780 90 A CB -0.093 18.929 19.000 0.037 0.000 0.828 90 A HN 0.266 nan 8.150 nan 0.000 0.476 91 G N -0.210 108.638 108.800 0.080 0.000 2.395 91 G HA2 0.415 4.375 3.960 -0.001 0.000 0.283 91 G HA3 0.415 4.375 3.960 -0.001 0.000 0.283 91 G C -0.056 174.826 174.900 -0.029 0.000 1.178 91 G CA 0.214 45.316 45.100 0.002 0.000 0.837 91 G HN 0.213 nan 8.290 nan 0.000 0.518 92 S N 0.970 116.577 115.700 -0.155 0.000 2.545 92 S HA 0.466 4.935 4.470 -0.001 0.000 0.275 92 S C -0.308 174.083 174.600 -0.348 0.000 1.299 92 S CA -0.463 57.664 58.200 -0.122 0.000 1.048 92 S CB 0.211 63.362 63.200 -0.082 0.000 0.938 92 S HN 0.632 nan 8.310 nan 0.000 0.496 93 H N 1.059 120.145 119.070 0.026 0.000 2.894 93 H HA 0.559 5.114 4.556 -0.001 0.000 0.368 93 H C -0.595 174.752 175.328 0.032 0.000 1.181 93 H CA -0.593 55.454 56.048 -0.002 0.000 1.146 93 H CB 2.059 31.876 29.762 0.091 0.000 1.839 93 H HN 0.525 nan 8.280 nan 0.000 0.557 94 T N 1.639 116.250 114.554 0.096 0.000 2.841 94 T HA 0.454 4.803 4.350 -0.001 0.000 0.285 94 T C -0.815 173.983 174.700 0.163 0.000 0.991 94 T CA -0.661 61.490 62.100 0.084 0.000 0.966 94 T CB 1.139 70.004 68.868 -0.005 0.000 0.962 94 T HN 0.182 nan 8.240 nan 0.000 0.438 95 V N 3.616 123.641 119.914 0.185 0.000 2.581 95 V HA 0.540 4.659 4.120 -0.001 0.000 0.303 95 V C -0.375 175.713 176.094 -0.011 0.000 1.041 95 V CA -0.688 61.698 62.300 0.144 0.000 0.907 95 V CB 1.949 33.897 31.823 0.207 0.000 0.994 95 V HN 0.817 nan 8.190 nan 0.000 0.442 96 Q N 3.113 122.839 119.800 -0.123 0.000 2.372 96 Q HA 0.647 4.987 4.340 -0.001 0.000 0.273 96 Q C -0.965 174.928 176.000 -0.180 0.000 1.078 96 Q CA -0.724 55.028 55.803 -0.086 0.000 0.806 96 Q CB 3.171 31.914 28.738 0.009 0.000 1.332 96 Q HN 0.637 nan 8.270 nan 0.000 0.435 97 R N 2.605 123.103 120.500 -0.003 0.000 2.574 97 R HA 0.554 4.894 4.340 -0.001 0.000 0.288 97 R C -1.711 174.704 176.300 0.191 0.000 1.004 97 R CA -0.539 55.625 56.100 0.107 0.000 0.895 97 R CB 1.588 32.056 30.300 0.280 0.000 1.191 97 R HN 0.554 nan 8.270 nan 0.000 0.444 98 M N 5.589 125.246 119.600 0.096 0.000 2.263 98 M HA 0.337 4.816 4.480 -0.001 0.000 0.295 98 M C -2.033 174.336 176.300 0.115 0.000 1.028 98 M CA -0.663 54.603 55.300 -0.057 0.000 0.921 98 M CB 1.664 34.178 32.600 -0.143 0.000 1.601 98 M HN 0.713 nan 8.290 nan 0.000 0.440 99 Y N 1.904 122.324 120.300 0.200 0.000 2.615 99 Y HA 0.967 5.516 4.550 -0.001 0.000 0.341 99 Y C -0.483 175.581 175.900 0.273 0.000 1.089 99 Y CA -0.724 57.561 58.100 0.308 0.000 1.049 99 Y CB 1.213 39.943 38.460 0.451 0.000 1.296 99 Y HN 0.881 nan 8.280 nan 0.000 0.470 100 G N -0.716 108.275 108.800 0.318 0.000 2.321 100 G HA2 0.509 4.468 3.960 -0.001 0.000 0.296 100 G HA3 0.509 4.468 3.960 -0.001 0.000 0.296 100 G C -1.669 172.911 174.900 -0.533 0.000 1.287 100 G CA -0.400 44.747 45.100 0.078 0.000 0.846 100 G HN 1.677 nan 8.290 nan 0.000 0.508 101 c N -0.970 117.478 118.600 -0.253 0.000 3.173 101 c HA 0.902 5.471 4.570 -0.001 0.000 0.310 101 c C -1.569 172.523 174.090 0.003 0.000 1.306 101 c CA -1.189 55.032 56.329 -0.180 0.000 1.426 101 c CB 1.642 44.185 42.510 0.056 0.000 1.800 101 c HN 0.765 nan 8.230 nan 0.000 0.470 102 D N 0.967 121.355 120.400 -0.020 0.000 2.342 102 D HA 0.675 5.315 4.640 -0.001 0.000 0.243 102 D C -0.175 176.065 176.300 -0.101 0.000 1.019 102 D CA -0.158 53.841 54.000 -0.001 0.000 0.864 102 D CB 2.106 42.928 40.800 0.038 0.000 1.315 102 D HN 0.989 nan 8.370 nan 0.000 0.468 103 V N -1.682 118.208 119.914 -0.040 0.000 2.919 103 V HA 0.958 5.077 4.120 -0.001 0.000 0.316 103 V C 0.639 176.748 176.094 0.025 0.000 1.077 103 V CA -0.741 61.548 62.300 -0.019 0.000 0.977 103 V CB 1.498 33.310 31.823 -0.018 0.000 1.039 103 V HN 0.514 nan 8.190 nan 0.000 0.441 104 G N 1.039 109.880 108.800 0.067 0.000 2.535 104 G HA2 0.374 4.333 3.960 -0.001 0.000 0.282 104 G HA3 0.374 4.333 3.960 -0.001 0.000 0.282 104 G C 0.822 175.843 174.900 0.202 0.000 1.350 104 G CA 0.185 45.336 45.100 0.086 0.000 1.039 104 G HN 0.932 nan 8.290 nan 0.000 0.509 105 S N 0.316 116.108 115.700 0.153 0.000 2.382 105 S HA -0.147 4.323 4.470 -0.001 0.000 0.228 105 S C 2.031 176.768 174.600 0.228 0.000 1.027 105 S CA 1.820 60.136 58.200 0.194 0.000 0.991 105 S CB -0.273 62.977 63.200 0.083 0.000 0.823 105 S HN 0.773 nan 8.310 nan 0.000 0.469 106 D N -1.220 119.277 120.400 0.162 0.000 2.348 106 D HA -0.142 4.498 4.640 -0.001 0.000 0.216 106 D C -0.021 176.428 176.300 0.248 0.000 0.970 106 D CA 0.261 54.321 54.000 0.101 0.000 0.889 106 D CB -0.412 40.429 40.800 0.069 0.000 0.912 106 D HN 0.459 nan 8.370 nan 0.000 0.524 107 W N 0.322 121.645 121.300 0.039 0.000 2.525 107 W HA -0.203 4.456 4.660 -0.001 0.000 0.288 107 W C -0.108 176.436 176.519 0.041 0.000 1.125 107 W CA -0.759 56.612 57.345 0.043 0.000 0.538 107 W CB -2.485 26.986 29.460 0.018 0.000 2.165 107 W HN 0.026 nan 8.180 nan 0.000 1.258 108 R N 0.383 121.022 120.500 0.232 0.000 2.539 108 R HA 0.312 4.652 4.340 -0.001 0.000 0.275 108 R C 0.542 176.939 176.300 0.161 0.000 1.077 108 R CA -0.842 55.362 56.100 0.173 0.000 1.097 108 R CB 0.181 30.560 30.300 0.132 0.000 1.018 108 R HN -0.125 nan 8.270 nan 0.000 0.483 109 F N 2.762 122.738 119.950 0.043 0.000 2.623 109 F HA -0.139 4.388 4.527 -0.001 0.000 0.383 109 F C 0.625 176.448 175.800 0.038 0.000 1.077 109 F CA 0.385 58.400 58.000 0.025 0.000 1.268 109 F CB 0.462 39.466 39.000 0.006 0.000 1.053 109 F HN 0.398 nan 8.300 nan 0.000 0.571 110 L N 5.713 126.465 121.223 -0.785 0.000 2.515 110 L HA 0.397 4.737 4.340 -0.001 0.000 0.202 110 L C -0.013 176.385 176.870 -0.787 0.000 1.056 110 L CA 0.879 55.392 54.840 -0.544 0.000 0.847 110 L CB -0.197 41.709 42.059 -0.255 0.000 1.131 110 L HN 0.788 nan 8.230 nan 0.000 0.484 111 R N -1.662 118.213 120.500 -1.042 0.000 2.690 111 R HA 0.637 4.977 4.340 -0.001 0.000 0.269 111 R C -1.008 175.133 176.300 -0.266 0.000 1.037 111 R CA -0.482 55.290 56.100 -0.548 0.000 0.877 111 R CB 0.545 30.800 30.300 -0.074 0.000 1.255 111 R HN 0.029 nan 8.270 nan 0.000 0.467 112 G N 0.796 109.711 108.800 0.192 0.000 2.533 112 G HA2 0.746 4.705 3.960 -0.001 0.000 0.304 112 G HA3 0.746 4.705 3.960 -0.001 0.000 0.304 112 G C -1.735 173.279 174.900 0.190 0.000 1.263 112 G CA -0.955 44.230 45.100 0.142 0.000 0.964 112 G HN 0.616 nan 8.290 nan 0.000 0.479 113 Y N -1.171 119.289 120.300 0.267 0.000 2.552 113 Y HA 0.734 5.283 4.550 -0.001 0.000 0.337 113 Y C -1.050 175.083 175.900 0.390 0.000 1.094 113 Y CA -1.457 56.798 58.100 0.259 0.000 1.028 113 Y CB 1.865 40.438 38.460 0.188 0.000 1.321 113 Y HN 0.690 nan 8.280 nan 0.000 0.456 114 H N 2.834 122.166 119.070 0.437 0.000 3.224 114 H HA 0.358 4.914 4.556 -0.001 0.000 0.331 114 H C -1.845 173.790 175.328 0.511 0.000 1.002 114 H CA -0.497 55.840 56.048 0.482 0.000 1.473 114 H CB 1.612 31.617 29.762 0.405 0.000 1.830 114 H HN 0.974 nan 8.280 nan 0.000 0.485 115 Q N 4.412 124.362 119.800 0.250 0.000 2.375 115 Q HA 0.278 4.617 4.340 -0.001 0.000 0.271 115 Q C -1.484 174.705 176.000 0.316 0.000 1.074 115 Q CA -1.046 54.952 55.803 0.325 0.000 0.808 115 Q CB 3.452 32.346 28.738 0.260 0.000 1.327 115 Q HN 0.566 nan 8.270 nan 0.000 0.441 116 Y N 0.106 120.591 120.300 0.310 0.000 2.457 116 Y HA 0.647 5.197 4.550 -0.001 0.000 0.343 116 Y C -1.577 174.530 175.900 0.345 0.000 0.994 116 Y CA -0.621 57.682 58.100 0.339 0.000 1.031 116 Y CB 1.985 40.717 38.460 0.452 0.000 1.246 116 Y HN 0.806 nan 8.280 nan 0.000 0.449 117 A N 4.359 127.347 122.820 0.279 0.000 2.475 117 A HA 0.633 4.952 4.320 -0.001 0.000 0.301 117 A C -2.625 175.143 177.584 0.306 0.000 1.059 117 A CA -0.567 51.673 52.037 0.339 0.000 0.710 117 A CB 1.220 20.341 19.000 0.201 0.000 1.288 117 A HN 0.666 nan 8.150 nan 0.000 0.408 118 Y N 1.327 121.740 120.300 0.189 0.000 2.350 118 Y HA 0.441 4.991 4.550 -0.001 0.000 0.338 118 Y C -0.247 175.681 175.900 0.048 0.000 0.961 118 Y CA -1.008 57.136 58.100 0.073 0.000 1.100 118 Y CB 1.138 39.593 38.460 -0.008 0.000 1.179 118 Y HN 0.878 nan 8.280 nan 0.000 0.454 119 D N 4.616 124.757 120.400 -0.431 0.000 2.697 119 D HA -0.179 4.461 4.640 -0.001 0.000 0.235 119 D C 1.123 177.334 176.300 -0.149 0.000 1.167 119 D CA 1.919 55.696 54.000 -0.371 0.000 0.656 119 D CB -1.099 39.362 40.800 -0.565 0.000 1.025 119 D HN 1.239 nan 8.370 nan 0.000 0.419 120 G N -0.510 108.259 108.800 -0.053 0.000 2.148 120 G HA2 -0.362 3.598 3.960 -0.001 0.000 0.254 120 G HA3 -0.362 3.598 3.960 -0.001 0.000 0.254 120 G C 0.294 175.213 174.900 0.031 0.000 0.981 120 G CA 0.747 45.842 45.100 -0.008 0.000 0.670 120 G HN 0.571 nan 8.290 nan 0.000 0.528 121 K N 0.386 120.828 120.400 0.069 0.000 2.427 121 K HA 0.354 4.673 4.320 -0.001 0.000 0.252 121 K C -0.640 176.081 176.600 0.201 0.000 0.931 121 K CA -0.994 55.360 56.287 0.112 0.000 0.793 121 K CB 1.112 33.669 32.500 0.096 0.000 1.211 121 K HN 0.051 nan 8.250 nan 0.000 0.426 122 D N 2.436 122.950 120.400 0.190 0.000 2.583 122 D HA -0.138 4.502 4.640 -0.001 0.000 0.232 122 D C -0.039 176.457 176.300 0.325 0.000 1.128 122 D CA 1.033 55.178 54.000 0.241 0.000 0.859 122 D CB 0.545 41.451 40.800 0.177 0.000 1.169 122 D HN 0.518 nan 8.370 nan 0.000 0.481 123 Y N 3.012 123.471 120.300 0.264 0.000 2.697 123 Y HA 0.360 4.910 4.550 -0.001 0.000 0.268 123 Y C 0.140 176.148 175.900 0.180 0.000 1.092 123 Y CA 0.000 58.256 58.100 0.260 0.000 1.304 123 Y CB 0.775 39.463 38.460 0.381 0.000 1.446 123 Y HN 0.416 nan 8.280 nan 0.000 0.491 124 I N 0.893 121.657 120.570 0.323 0.000 2.775 124 I HA 0.659 4.829 4.170 -0.001 0.000 0.295 124 I C -1.881 174.527 176.117 0.485 0.000 1.287 124 I CA -0.967 60.464 61.300 0.218 0.000 1.029 124 I CB 2.000 39.980 38.000 -0.033 0.000 1.282 124 I HN 0.153 nan 8.210 nan 0.000 0.426 125 A N 6.402 129.534 122.820 0.521 0.000 2.449 125 A HA 0.671 4.991 4.320 -0.001 0.000 0.302 125 A C -1.642 176.300 177.584 0.597 0.000 1.048 125 A CA -0.544 51.833 52.037 0.568 0.000 0.708 125 A CB 1.678 20.890 19.000 0.355 0.000 1.274 125 A HN 0.636 nan 8.150 nan 0.000 0.410 126 L N 1.892 123.388 121.223 0.456 0.000 2.410 126 L HA 0.289 4.628 4.340 -0.001 0.000 0.273 126 L C 0.490 177.362 176.870 0.003 0.000 1.144 126 L CA 0.540 55.311 54.840 -0.114 0.000 0.863 126 L CB 0.097 42.050 42.059 -0.177 0.000 1.140 126 L HN 0.711 nan 8.230 nan 0.000 0.463 127 K N 3.589 123.935 120.400 -0.090 0.000 2.180 127 K HA 0.082 4.402 4.320 -0.001 0.000 0.251 127 K C 1.004 177.610 176.600 0.011 0.000 1.014 127 K CA -0.231 56.054 56.287 -0.002 0.000 0.913 127 K CB 0.525 33.019 32.500 -0.010 0.000 1.008 127 K HN 0.630 nan 8.250 nan 0.000 0.490 128 E N 1.191 121.420 120.200 0.049 0.000 2.171 128 E HA -0.251 4.098 4.350 -0.001 0.000 0.197 128 E C 1.216 177.853 176.600 0.063 0.000 0.997 128 E CA 1.683 58.127 56.400 0.073 0.000 0.810 128 E CB -0.066 29.674 29.700 0.066 0.000 0.738 128 E HN 0.595 nan 8.360 nan 0.000 0.467 129 D N 0.866 121.281 120.400 0.025 0.000 2.310 129 D HA -0.168 4.471 4.640 -0.001 0.000 0.212 129 D C 1.000 177.294 176.300 -0.010 0.000 0.965 129 D CA 0.442 54.451 54.000 0.016 0.000 0.879 129 D CB -0.264 40.536 40.800 0.000 0.000 0.921 129 D HN 0.256 nan 8.370 nan 0.000 0.510 130 L N -1.190 120.002 121.223 -0.052 0.000 4.040 130 L HA -0.255 4.084 4.340 -0.001 0.000 0.410 130 L C 0.900 177.669 176.870 -0.168 0.000 1.187 130 L CA 0.459 55.231 54.840 -0.113 0.000 0.956 130 L CB -1.252 40.784 42.059 -0.039 0.000 2.022 130 L HN 0.229 nan 8.230 nan 0.000 0.897 131 R N -1.067 119.330 120.500 -0.171 0.000 2.435 131 R HA 0.299 4.638 4.340 -0.001 0.000 0.221 131 R C 0.901 177.097 176.300 -0.173 0.000 0.885 131 R CA 0.981 57.003 56.100 -0.130 0.000 1.018 131 R CB 0.985 31.254 30.300 -0.053 0.000 1.259 131 R HN 0.493 nan 8.270 nan 0.000 0.597 132 S N -0.811 114.726 115.700 -0.273 0.000 2.732 132 S HA 0.678 5.147 4.470 -0.001 0.000 0.293 132 S C -1.351 172.994 174.600 -0.424 0.000 1.159 132 S CA -0.902 57.164 58.200 -0.222 0.000 0.847 132 S CB 1.576 64.761 63.200 -0.025 0.000 1.169 132 S HN 0.200 nan 8.310 nan 0.000 0.501 133 W N -0.251 121.101 121.300 0.086 0.000 2.882 133 W HA 0.637 5.296 4.660 -0.001 0.000 0.345 133 W C -0.774 175.777 176.519 0.054 0.000 1.125 133 W CA -0.569 56.833 57.345 0.096 0.000 1.167 133 W CB 2.259 31.780 29.460 0.101 0.000 1.431 133 W HN 0.575 nan 8.180 nan 0.000 0.543 134 T N 2.361 117.121 114.554 0.343 0.000 2.864 134 T HA 0.584 4.933 4.350 -0.001 0.000 0.310 134 T C -0.322 174.454 174.700 0.127 0.000 1.040 134 T CA -0.442 61.769 62.100 0.185 0.000 0.977 134 T CB 0.501 69.461 68.868 0.154 0.000 0.976 134 T HN 0.484 nan 8.240 nan 0.000 0.459 135 A N 2.245 125.074 122.820 0.016 0.000 2.328 135 A HA 0.732 5.052 4.320 -0.001 0.000 0.284 135 A C 1.403 178.933 177.584 -0.089 0.000 1.160 135 A CA -0.421 51.545 52.037 -0.120 0.000 0.818 135 A CB 0.375 19.237 19.000 -0.230 0.000 1.087 135 A HN 0.942 nan 8.150 nan 0.000 0.504 136 A N 2.180 124.934 122.820 -0.110 0.000 1.970 136 A HA 0.298 4.618 4.320 -0.001 0.000 0.216 136 A C 0.729 178.298 177.584 -0.024 0.000 1.170 136 A CA 1.768 53.792 52.037 -0.022 0.000 0.645 136 A CB -0.341 18.686 19.000 0.045 0.000 0.816 136 A HN 0.949 nan 8.150 nan 0.000 0.447 137 D N -4.783 115.566 120.400 -0.086 0.000 3.057 137 D HA 0.318 4.957 4.640 -0.001 0.000 0.328 137 D C 0.424 176.653 176.300 -0.119 0.000 1.317 137 D CA -0.486 53.487 54.000 -0.044 0.000 0.973 137 D CB -0.153 40.684 40.800 0.063 0.000 1.424 137 D HN -0.160 nan 8.370 nan 0.000 0.569 138 M N 0.200 119.747 119.600 -0.090 0.000 2.132 138 M HA 0.205 4.685 4.480 -0.001 0.000 0.263 138 M C 1.876 178.032 176.300 -0.241 0.000 1.065 138 M CA 2.307 57.522 55.300 -0.140 0.000 1.122 138 M CB -0.695 31.845 32.600 -0.100 0.000 1.365 138 M HN 0.594 nan 8.290 nan 0.000 0.411 139 A N -0.396 122.262 122.820 -0.269 0.000 1.933 139 A HA -0.011 4.308 4.320 -0.001 0.000 0.218 139 A C 2.284 179.644 177.584 -0.373 0.000 1.175 139 A CA 1.878 53.675 52.037 -0.400 0.000 0.628 139 A CB -1.349 17.297 19.000 -0.589 0.000 0.814 139 A HN 0.581 nan 8.150 nan 0.000 0.444 140 A N -1.307 121.235 122.820 -0.463 0.000 2.070 140 A HA -0.140 4.179 4.320 -0.001 0.000 0.220 140 A C 2.055 179.283 177.584 -0.593 0.000 1.159 140 A CA 1.443 52.965 52.037 -0.857 0.000 0.656 140 A CB -0.369 18.043 19.000 -0.981 0.000 0.800 140 A HN 0.521 nan 8.150 nan 0.000 0.453 141 Q N -0.448 119.073 119.800 -0.466 0.000 2.079 141 Q HA -0.120 4.219 4.340 -0.001 0.000 0.200 141 Q C 2.177 177.824 176.000 -0.588 0.000 0.974 141 Q CA 2.006 57.497 55.803 -0.521 0.000 0.840 141 Q CB -0.873 27.648 28.738 -0.360 0.000 0.898 141 Q HN 0.688 nan 8.270 nan 0.000 0.430 142 T N 0.875 115.163 114.554 -0.443 0.000 2.684 142 T HA -0.139 4.210 4.350 -0.001 0.000 0.267 142 T C 1.931 176.399 174.700 -0.386 0.000 1.036 142 T CA 1.988 63.862 62.100 -0.377 0.000 1.148 142 T CB -0.454 68.035 68.868 -0.632 0.000 0.863 142 T HN 0.341 nan 8.240 nan 0.000 0.436 143 T N 1.701 115.973 114.554 -0.470 0.000 2.708 143 T HA -0.110 4.240 4.350 -0.001 0.000 0.266 143 T C 1.955 176.187 174.700 -0.780 0.000 1.037 143 T CA 1.486 63.182 62.100 -0.673 0.000 1.146 143 T CB -0.240 68.176 68.868 -0.753 0.000 0.865 143 T HN 0.443 nan 8.240 nan 0.000 0.435 144 K N 0.407 120.409 120.400 -0.664 0.000 2.020 144 K HA -0.225 4.095 4.320 -0.001 0.000 0.212 144 K C 2.116 178.520 176.600 -0.326 0.000 1.050 144 K CA 1.871 57.839 56.287 -0.533 0.000 0.929 144 K CB -0.270 31.966 32.500 -0.441 0.000 0.714 144 K HN 0.574 nan 8.250 nan 0.000 0.443 145 H N -0.352 118.597 119.070 -0.202 0.000 2.387 145 H HA -0.104 4.452 4.556 -0.001 0.000 0.299 145 H C 2.159 177.416 175.328 -0.119 0.000 1.090 145 H CA 1.701 57.673 56.048 -0.127 0.000 1.332 145 H CB 0.082 29.766 29.762 -0.130 0.000 1.386 145 H HN 0.236 nan 8.280 nan 0.000 0.516 146 K N 0.191 120.550 120.400 -0.069 0.000 2.057 146 K HA -0.162 4.157 4.320 -0.001 0.000 0.206 146 K C 1.398 178.040 176.600 0.071 0.000 1.050 146 K CA 1.297 57.555 56.287 -0.049 0.000 0.935 146 K CB 0.040 32.465 32.500 -0.124 0.000 0.715 146 K HN 0.279 nan 8.250 nan 0.000 0.439 147 W N 1.802 122.961 121.300 -0.235 0.000 2.476 147 W HA 0.042 4.701 4.660 -0.001 0.000 0.281 147 W C 1.715 178.179 176.519 -0.092 0.000 1.230 147 W CA 0.388 57.581 57.345 -0.254 0.000 1.287 147 W CB -0.495 28.616 29.460 -0.581 0.000 1.108 147 W HN 0.232 nan 8.180 nan 0.000 0.567 148 E N 0.001 120.301 120.200 0.166 0.000 2.110 148 E HA -0.150 4.199 4.350 -0.001 0.000 0.193 148 E C 2.243 178.830 176.600 -0.023 0.000 0.988 148 E CA 1.508 58.017 56.400 0.182 0.000 0.804 148 E CB -0.260 29.553 29.700 0.188 0.000 0.745 148 E HN 0.117 nan 8.360 nan 0.000 0.458 149 A N 0.899 123.676 122.820 -0.072 0.000 2.016 149 A HA 0.137 4.456 4.320 -0.001 0.000 0.217 149 A C 2.155 179.510 177.584 -0.382 0.000 1.162 149 A CA 1.051 52.960 52.037 -0.213 0.000 0.662 149 A CB -0.026 18.919 19.000 -0.091 0.000 0.812 149 A HN 0.233 nan 8.150 nan 0.000 0.450 150 A N -1.453 121.254 122.820 -0.189 0.000 2.251 150 A HA 0.230 4.550 4.320 -0.001 0.000 0.209 150 A C 0.584 178.129 177.584 -0.066 0.000 1.187 150 A CA 0.292 52.260 52.037 -0.115 0.000 0.823 150 A CB -0.623 18.374 19.000 -0.006 0.000 0.846 150 A HN 0.583 nan 8.150 nan 0.000 0.486 151 H N -1.625 117.490 119.070 0.074 0.000 2.713 151 H HA -0.141 4.414 4.556 -0.001 0.000 0.311 151 H C 1.182 176.529 175.328 0.031 0.000 1.175 151 H CA 0.691 56.777 56.048 0.064 0.000 1.143 151 H CB -2.140 27.638 29.762 0.027 0.000 1.434 151 H HN 0.310 nan 8.280 nan 0.000 0.418 152 V N -0.202 119.768 119.914 0.093 0.000 2.515 152 V HA -0.233 3.886 4.120 -0.001 0.000 0.250 152 V C 2.655 178.784 176.094 0.059 0.000 1.058 152 V CA 1.888 64.158 62.300 -0.051 0.000 1.064 152 V CB -0.570 31.028 31.823 -0.374 0.000 0.675 152 V HN 0.702 nan 8.190 nan 0.000 0.461 153 A N 0.183 123.150 122.820 0.245 0.000 1.908 153 A HA -0.267 4.053 4.320 -0.001 0.000 0.218 153 A C 2.129 179.700 177.584 -0.022 0.000 1.181 153 A CA 2.093 54.165 52.037 0.059 0.000 0.627 153 A CB -0.489 18.488 19.000 -0.038 0.000 0.818 153 A HN 0.562 nan 8.150 nan 0.000 0.445 154 E N -0.531 119.686 120.200 0.029 0.000 2.085 154 E HA -0.230 4.120 4.350 -0.001 0.000 0.194 154 E C 2.204 178.784 176.600 -0.033 0.000 0.994 154 E CA 1.444 57.840 56.400 -0.006 0.000 0.801 154 E CB -0.242 29.464 29.700 0.010 0.000 0.743 154 E HN 0.777 nan 8.360 nan 0.000 0.453 155 Q N 0.326 120.104 119.800 -0.036 0.000 2.050 155 Q HA -0.185 4.154 4.340 -0.001 0.000 0.202 155 Q C 2.169 178.126 176.000 -0.072 0.000 0.980 155 Q CA 1.198 56.962 55.803 -0.065 0.000 0.840 155 Q CB -0.096 28.577 28.738 -0.107 0.000 0.898 155 Q HN 0.331 nan 8.270 nan 0.000 0.424 156 L N 0.096 121.256 121.223 -0.105 0.000 2.056 156 L HA -0.173 4.167 4.340 -0.001 0.000 0.207 156 L C 2.849 179.708 176.870 -0.019 0.000 1.078 156 L CA 1.329 56.110 54.840 -0.098 0.000 0.749 156 L CB -0.386 41.563 42.059 -0.182 0.000 0.901 156 L HN 0.229 nan 8.230 nan 0.000 0.433 157 R N 0.068 120.531 120.500 -0.062 0.000 2.105 157 R HA -0.206 4.133 4.340 -0.001 0.000 0.239 157 R C 2.277 178.513 176.300 -0.107 0.000 1.135 157 R CA 1.495 57.543 56.100 -0.087 0.000 0.967 157 R CB -0.232 30.010 30.300 -0.097 0.000 0.861 157 R HN 0.368 nan 8.270 nan 0.000 0.442 158 A N -0.038 122.743 122.820 -0.064 0.000 1.877 158 A HA -0.223 4.097 4.320 -0.001 0.000 0.216 158 A C 2.011 179.578 177.584 -0.028 0.000 1.186 158 A CA 1.412 53.415 52.037 -0.058 0.000 0.620 158 A CB -0.911 18.070 19.000 -0.031 0.000 0.822 158 A HN 0.630 nan 8.150 nan 0.000 0.443 159 Y N 0.631 120.873 120.300 -0.097 0.000 2.114 159 Y HA -0.171 4.378 4.550 -0.001 0.000 0.284 159 Y C 1.940 177.817 175.900 -0.038 0.000 1.143 159 Y CA 1.991 60.051 58.100 -0.066 0.000 1.135 159 Y CB -0.407 37.990 38.460 -0.106 0.000 0.980 159 Y HN 0.197 nan 8.280 nan 0.000 0.499 160 L N 0.083 121.233 121.223 -0.122 0.000 2.046 160 L HA -0.192 4.147 4.340 -0.001 0.000 0.208 160 L C 2.195 178.927 176.870 -0.230 0.000 1.077 160 L CA 1.865 56.611 54.840 -0.157 0.000 0.747 160 L CB -0.514 41.579 42.059 0.056 0.000 0.896 160 L HN 0.285 nan 8.230 nan 0.000 0.432 161 E N -0.607 119.354 120.200 -0.400 0.000 2.435 161 E HA -0.006 4.344 4.350 -0.001 0.000 0.195 161 E C 1.657 178.083 176.600 -0.289 0.000 1.029 161 E CA 0.474 56.505 56.400 -0.616 0.000 0.865 161 E CB 0.236 29.505 29.700 -0.718 0.000 0.833 161 E HN 0.538 nan 8.360 nan 0.000 0.510 162 G N 0.262 108.937 108.800 -0.208 0.000 2.508 162 G HA2 -0.077 3.882 3.960 -0.001 0.000 0.217 162 G HA3 -0.077 3.882 3.960 -0.001 0.000 0.217 162 G C 1.347 176.194 174.900 -0.088 0.000 2.004 162 G CA 0.260 45.290 45.100 -0.117 0.000 0.750 162 G HN 0.019 nan 8.290 nan 0.000 0.730 163 T N 0.527 115.036 114.554 -0.074 0.000 2.699 163 T HA -0.238 4.112 4.350 -0.001 0.000 0.268 163 T C 2.285 176.969 174.700 -0.027 0.000 1.036 163 T CA 1.609 63.736 62.100 0.045 0.000 1.147 163 T CB -0.601 68.337 68.868 0.116 0.000 0.862 163 T HN 0.359 nan 8.240 nan 0.000 0.446 164 c N 1.663 120.010 118.600 -0.423 0.000 2.413 164 c HA -0.069 4.501 4.570 -0.001 0.000 0.278 164 c C 2.943 177.025 174.090 -0.014 0.000 1.224 164 c CA 1.250 57.399 56.329 -0.299 0.000 1.732 164 c CB -1.254 40.960 42.510 -0.493 0.000 2.050 164 c HN 0.544 nan 8.230 nan 0.000 0.463 165 V N -0.136 119.767 119.914 -0.019 0.000 2.719 165 V HA -0.089 4.031 4.120 -0.001 0.000 0.252 165 V C 2.281 178.350 176.094 -0.042 0.000 1.065 165 V CA 2.438 64.748 62.300 0.016 0.000 1.086 165 V CB -1.081 30.805 31.823 0.106 0.000 0.700 165 V HN 0.758 nan 8.190 nan 0.000 0.467 166 E N -0.237 119.937 120.200 -0.043 0.000 2.051 166 E HA -0.254 4.095 4.350 -0.001 0.000 0.192 166 E C 1.861 178.287 176.600 -0.290 0.000 0.991 166 E CA 2.140 58.458 56.400 -0.137 0.000 0.799 166 E CB -0.343 29.289 29.700 -0.113 0.000 0.748 166 E HN 0.764 nan 8.360 nan 0.000 0.449 167 W N 0.407 121.583 121.300 -0.206 0.000 2.476 167 W HA -0.002 4.657 4.660 -0.001 0.000 0.281 167 W C 2.139 178.261 176.519 -0.663 0.000 1.230 167 W CA 0.212 57.299 57.345 -0.429 0.000 1.287 167 W CB -0.291 28.989 29.460 -0.300 0.000 1.108 167 W HN 0.220 nan 8.180 nan 0.000 0.567 168 L N 1.352 122.502 121.223 -0.122 0.000 2.013 168 L HA -0.195 4.145 4.340 -0.001 0.000 0.212 168 L C 2.242 178.899 176.870 -0.355 0.000 1.073 168 L CA 1.984 56.750 54.840 -0.123 0.000 0.753 168 L CB -0.888 41.128 42.059 -0.072 0.000 0.890 168 L HN -0.050 nan 8.230 nan 0.000 0.432 169 R N -0.853 119.407 120.500 -0.401 0.000 2.096 169 R HA -0.169 4.170 4.340 -0.001 0.000 0.235 169 R C 2.467 178.562 176.300 -0.342 0.000 1.127 169 R CA 1.551 57.347 56.100 -0.506 0.000 0.968 169 R CB -0.406 29.781 30.300 -0.189 0.000 0.861 169 R HN 0.389 nan 8.270 nan 0.000 0.440 170 R N -0.005 120.266 120.500 -0.382 0.000 2.081 170 R HA -0.170 4.169 4.340 -0.001 0.000 0.235 170 R C 1.821 178.001 176.300 -0.201 0.000 1.131 170 R CA 1.561 57.444 56.100 -0.362 0.000 0.960 170 R CB -0.176 29.722 30.300 -0.669 0.000 0.856 170 R HN 0.182 nan 8.270 nan 0.000 0.436 171 Y N 0.640 120.856 120.300 -0.140 0.000 2.181 171 Y HA -0.156 4.393 4.550 -0.001 0.000 0.288 171 Y C 2.098 177.683 175.900 -0.525 0.000 1.146 171 Y CA 0.886 58.836 58.100 -0.251 0.000 1.164 171 Y CB -0.719 37.580 38.460 -0.268 0.000 0.982 171 Y HN 0.037 nan 8.280 nan 0.000 0.515 172 L N -0.155 120.847 121.223 -0.369 0.000 2.079 172 L HA -0.248 4.091 4.340 -0.001 0.000 0.210 172 L C 2.244 178.990 176.870 -0.205 0.000 1.081 172 L CA 1.639 56.209 54.840 -0.450 0.000 0.752 172 L CB -0.508 41.085 42.059 -0.776 0.000 0.896 172 L HN 0.255 nan 8.230 nan 0.000 0.433 173 E N -0.300 119.856 120.200 -0.074 0.000 2.047 173 E HA -0.171 4.178 4.350 -0.001 0.000 0.191 173 E C 1.991 178.565 176.600 -0.043 0.000 0.987 173 E CA 1.068 57.479 56.400 0.018 0.000 0.799 173 E CB -0.080 29.649 29.700 0.049 0.000 0.752 173 E HN 0.428 nan 8.360 nan 0.000 0.449 174 N N 0.327 118.999 118.700 -0.046 0.000 2.069 174 N HA -0.105 4.635 4.740 -0.001 0.000 0.191 174 N C 1.394 176.886 175.510 -0.029 0.000 1.031 174 N CA 1.493 54.565 53.050 0.035 0.000 0.852 174 N CB -0.386 38.224 38.487 0.204 0.000 1.018 174 N HN 0.180 nan 8.380 nan 0.000 0.423 175 G N 0.681 109.259 108.800 -0.370 0.000 3.959 175 G HA2 0.075 4.034 3.960 -0.001 0.000 0.298 175 G HA3 0.075 4.034 3.960 -0.001 0.000 0.298 175 G C 0.981 175.617 174.900 -0.440 0.000 1.211 175 G CA -0.336 44.386 45.100 -0.628 0.000 1.001 175 G HN 0.372 nan 8.290 nan 0.000 0.561 176 K N -0.159 120.113 120.400 -0.213 0.000 2.281 176 K HA -0.056 4.263 4.320 -0.001 0.000 0.203 176 K C 1.421 177.976 176.600 -0.075 0.000 1.046 176 K CA 1.192 57.410 56.287 -0.114 0.000 0.938 176 K CB 0.102 32.583 32.500 -0.032 0.000 0.737 176 K HN 0.349 nan 8.250 nan 0.000 0.458 177 E N 0.528 120.686 120.200 -0.070 0.000 2.112 177 E HA -0.059 4.290 4.350 -0.001 0.000 0.190 177 E C 1.639 178.213 176.600 -0.043 0.000 0.979 177 E CA 1.365 57.749 56.400 -0.028 0.000 0.814 177 E CB 0.133 29.835 29.700 0.005 0.000 0.762 177 E HN 0.377 nan 8.360 nan 0.000 0.460 178 T N 1.290 115.791 114.554 -0.089 0.000 2.852 178 T HA 0.038 4.387 4.350 -0.001 0.000 0.256 178 T C 2.007 176.607 174.700 -0.166 0.000 1.038 178 T CA 0.525 62.565 62.100 -0.100 0.000 1.141 178 T CB 0.011 68.887 68.868 0.013 0.000 0.869 178 T HN 0.018 nan 8.240 nan 0.000 0.439 179 L N 0.649 121.742 121.223 -0.216 0.000 2.179 179 L HA 0.104 4.443 4.340 -0.001 0.000 0.208 179 L C 2.159 179.058 176.870 0.048 0.000 1.096 179 L CA 1.004 55.771 54.840 -0.122 0.000 0.779 179 L CB -0.380 41.481 42.059 -0.330 0.000 0.922 179 L HN 0.205 nan 8.230 nan 0.000 0.443 180 Q N 0.881 120.690 119.800 0.015 0.000 2.247 180 Q HA 0.077 4.416 4.340 -0.001 0.000 0.205 180 Q C 0.138 176.223 176.000 0.143 0.000 0.896 180 Q CA -0.182 55.694 55.803 0.123 0.000 0.950 180 Q CB 0.251 29.045 28.738 0.095 0.000 1.054 180 Q HN 0.452 nan 8.270 nan 0.000 0.482 181 R N 0.318 120.898 120.500 0.134 0.000 2.536 181 R HA 0.440 4.779 4.340 -0.001 0.000 0.279 181 R C -0.468 175.995 176.300 0.272 0.000 1.001 181 R CA -0.342 55.846 56.100 0.147 0.000 1.027 181 R CB 0.943 31.287 30.300 0.073 0.000 1.096 181 R HN -0.154 nan 8.270 nan 0.000 0.502 182 T N -0.602 114.103 114.554 0.251 0.000 2.812 182 T HA 0.293 4.643 4.350 -0.001 0.000 0.282 182 T C -1.005 173.871 174.700 0.295 0.000 0.990 182 T CA -1.037 61.264 62.100 0.336 0.000 0.960 182 T CB 1.488 70.515 68.868 0.266 0.000 0.948 182 T HN 0.534 nan 8.240 nan 0.000 0.438 183 D N 2.817 123.436 120.400 0.364 0.000 2.373 183 D HA 0.543 5.183 4.640 -0.001 0.000 0.227 183 D C 0.309 176.727 176.300 0.197 0.000 1.091 183 D CA -0.154 53.997 54.000 0.252 0.000 0.840 183 D CB 1.276 42.223 40.800 0.245 0.000 1.060 183 D HN 0.919 nan 8.370 nan 0.000 0.502 184 A N 4.183 127.079 122.820 0.128 0.000 2.462 184 A HA 0.388 4.708 4.320 -0.001 0.000 0.243 184 A C -2.026 175.551 177.584 -0.012 0.000 1.076 184 A CA -0.943 51.110 52.037 0.026 0.000 0.773 184 A CB -0.123 18.917 19.000 0.067 0.000 1.010 184 A HN 0.343 nan 8.150 nan 0.000 0.493 185 P HA 0.128 nan 4.420 nan 0.000 0.268 185 P C -0.897 176.448 177.300 0.076 0.000 1.204 185 P CA 0.135 63.251 63.100 0.025 0.000 0.768 185 P CB 0.459 32.052 31.700 -0.178 0.000 0.842 186 K N 1.905 122.394 120.400 0.148 0.000 2.276 186 K HA 0.357 4.676 4.320 -0.001 0.000 0.285 186 K C 0.696 177.417 176.600 0.201 0.000 1.062 186 K CA -0.340 56.029 56.287 0.137 0.000 0.918 186 K CB 0.564 33.137 32.500 0.122 0.000 1.055 186 K HN 0.490 nan 8.250 nan 0.000 0.477 187 T N 0.125 114.785 114.554 0.176 0.000 2.918 187 T HA 0.498 4.848 4.350 -0.001 0.000 0.286 187 T C -0.475 174.409 174.700 0.308 0.000 1.026 187 T CA -0.872 61.359 62.100 0.217 0.000 1.031 187 T CB 1.429 70.357 68.868 0.100 0.000 1.046 187 T HN 0.807 nan 8.240 nan 0.000 0.479 188 H N 0.316 119.507 119.070 0.202 0.000 3.003 188 H HA 0.491 5.046 4.556 -0.001 0.000 0.327 188 H C -1.977 173.545 175.328 0.324 0.000 1.353 188 H CA -1.294 54.872 56.048 0.198 0.000 1.142 188 H CB 1.173 31.009 29.762 0.125 0.000 1.864 188 H HN 0.668 nan 8.280 nan 0.000 0.529 189 M N 1.854 121.651 119.600 0.328 0.000 2.456 189 M HA 0.388 4.868 4.480 -0.001 0.000 0.324 189 M C -0.322 176.284 176.300 0.509 0.000 1.124 189 M CA -0.673 54.870 55.300 0.406 0.000 0.959 189 M CB 2.354 35.297 32.600 0.571 0.000 1.692 189 M HN 0.849 nan 8.290 nan 0.000 0.444 190 T N -1.979 112.794 114.554 0.365 0.000 2.924 190 T HA 0.527 4.876 4.350 -0.001 0.000 0.291 190 T C -1.072 173.540 174.700 -0.147 0.000 1.045 190 T CA -0.716 61.510 62.100 0.211 0.000 1.015 190 T CB 1.938 70.951 68.868 0.242 0.000 1.103 190 T HN 0.728 nan 8.240 nan 0.000 0.496 191 H N 0.890 119.617 119.070 -0.571 0.000 2.840 191 H HA 0.421 4.977 4.556 -0.001 0.000 0.340 191 H C -1.613 173.273 175.328 -0.737 0.000 1.004 191 H CA -0.401 55.190 56.048 -0.761 0.000 1.288 191 H CB 1.220 30.260 29.762 -1.204 0.000 1.607 191 H HN 0.914 nan 8.280 nan 0.000 0.522 192 H N 2.102 120.946 119.070 -0.376 0.000 2.782 192 H HA 0.486 5.041 4.556 -0.001 0.000 0.347 192 H C -0.402 174.765 175.328 -0.269 0.000 1.038 192 H CA -0.467 55.467 56.048 -0.191 0.000 1.255 192 H CB 1.802 31.474 29.762 -0.151 0.000 1.623 192 H HN 0.768 nan 8.280 nan 0.000 0.525 193 A N 2.432 125.244 122.820 -0.014 0.000 2.477 193 A HA 0.218 4.537 4.320 -0.001 0.000 0.246 193 A C 0.735 178.266 177.584 -0.087 0.000 1.078 193 A CA -0.189 51.810 52.037 -0.064 0.000 0.770 193 A CB 0.238 19.238 19.000 0.001 0.000 1.011 193 A HN 0.639 nan 8.150 nan 0.000 0.494 194 V N 2.049 121.876 119.914 -0.145 0.000 3.085 194 V HA 0.058 4.177 4.120 -0.001 0.000 0.245 194 V C 1.335 177.353 176.094 -0.128 0.000 1.114 194 V CA 1.850 64.063 62.300 -0.145 0.000 1.108 194 V CB -0.325 31.382 31.823 -0.193 0.000 0.798 194 V HN 1.121 nan 8.190 nan 0.000 0.471 195 S N -0.334 115.276 115.700 -0.149 0.000 4.185 195 S HA 0.187 4.657 4.470 -0.001 0.000 0.278 195 S C 0.592 175.169 174.600 -0.039 0.000 1.080 195 S CA 0.270 58.413 58.200 -0.096 0.000 1.356 195 S CB 0.662 63.761 63.200 -0.169 0.000 1.483 195 S HN 0.292 nan 8.310 nan 0.000 0.715 196 D N 0.508 120.937 120.400 0.048 0.000 2.392 196 D HA 0.022 4.662 4.640 -0.001 0.000 0.206 196 D C 0.963 177.325 176.300 0.104 0.000 1.046 196 D CA 1.074 55.122 54.000 0.079 0.000 0.865 196 D CB -0.532 40.330 40.800 0.104 0.000 0.969 196 D HN 0.879 nan 8.370 nan 0.000 0.509 197 H N -1.958 117.101 119.070 -0.018 0.000 2.674 197 H HA 0.562 5.117 4.556 -0.001 0.000 0.274 197 H C -0.183 175.122 175.328 -0.039 0.000 1.121 197 H CA -0.643 55.394 56.048 -0.020 0.000 1.132 197 H CB 0.494 30.247 29.762 -0.016 0.000 1.606 197 H HN -0.067 nan 8.280 nan 0.000 0.558 198 E N 0.389 120.374 120.200 -0.358 0.000 2.413 198 E HA 0.729 5.079 4.350 -0.001 0.000 0.277 198 E C -1.521 174.911 176.600 -0.279 0.000 0.958 198 E CA -1.250 54.949 56.400 -0.336 0.000 0.779 198 E CB 2.645 32.075 29.700 -0.450 0.000 1.278 198 E HN 0.346 nan 8.360 nan 0.000 0.456 199 A N 0.926 123.549 122.820 -0.329 0.000 2.549 199 A HA 0.612 4.932 4.320 -0.001 0.000 0.297 199 A C -0.997 176.288 177.584 -0.499 0.000 1.061 199 A CA -0.648 51.125 52.037 -0.440 0.000 0.690 199 A CB 1.911 20.525 19.000 -0.644 0.000 1.287 199 A HN 0.380 nan 8.150 nan 0.000 0.402 200 T N 2.203 116.479 114.554 -0.464 0.000 2.743 200 T HA 0.484 4.833 4.350 -0.001 0.000 0.293 200 T C -0.528 173.866 174.700 -0.510 0.000 0.945 200 T CA 0.133 61.986 62.100 -0.412 0.000 1.030 200 T CB -0.043 68.674 68.868 -0.252 0.000 0.912 200 T HN 0.343 nan 8.240 nan 0.000 0.483 201 L N 4.076 124.962 121.223 -0.562 0.000 2.272 201 L HA 0.517 4.856 4.340 -0.001 0.000 0.289 201 L C 0.401 177.146 176.870 -0.207 0.000 1.032 201 L CA -0.091 54.462 54.840 -0.477 0.000 0.810 201 L CB 1.034 42.670 42.059 -0.706 0.000 1.205 201 L HN 0.463 nan 8.230 nan 0.000 0.422 202 R N 2.789 123.305 120.500 0.027 0.000 2.480 202 R HA 0.528 4.868 4.340 -0.001 0.000 0.306 202 R C -1.378 175.074 176.300 0.253 0.000 0.958 202 R CA -0.448 55.705 56.100 0.088 0.000 0.861 202 R CB 1.365 31.544 30.300 -0.203 0.000 1.171 202 R HN 0.698 nan 8.270 nan 0.000 0.445 203 c N 6.432 125.208 118.600 0.293 0.000 2.273 203 c HA 0.551 5.121 4.570 -0.001 0.000 0.328 203 c C -1.045 173.044 174.090 -0.001 0.000 1.275 203 c CA -0.610 55.786 56.329 0.110 0.000 1.704 203 c CB -0.493 41.900 42.510 -0.195 0.000 2.326 203 c HN 0.888 nan 8.230 nan 0.000 0.517 204 W N 4.345 125.613 121.300 -0.054 0.000 2.520 204 W HA 0.617 5.277 4.660 -0.001 0.000 0.323 204 W C -0.028 176.534 176.519 0.071 0.000 1.062 204 W CA -0.357 56.994 57.345 0.010 0.000 1.215 204 W CB 1.494 30.804 29.460 -0.250 0.000 1.340 204 W HN 0.902 nan 8.180 nan 0.000 0.516 205 A N 4.799 127.862 122.820 0.405 0.000 2.319 205 A HA 0.864 5.183 4.320 -0.001 0.000 0.310 205 A C -1.371 176.583 177.584 0.617 0.000 1.152 205 A CA -0.583 51.665 52.037 0.352 0.000 0.783 205 A CB 0.574 19.612 19.000 0.063 0.000 1.184 205 A HN 0.691 nan 8.150 nan 0.000 0.474 206 L N 1.322 122.860 121.223 0.525 0.000 2.370 206 L HA 0.588 4.927 4.340 -0.001 0.000 0.266 206 L C 0.888 177.947 176.870 0.314 0.000 1.002 206 L CA -0.805 54.288 54.840 0.421 0.000 0.818 206 L CB 2.027 44.277 42.059 0.318 0.000 1.325 206 L HN 0.899 nan 8.230 nan 0.000 0.418 207 S N 1.639 117.411 115.700 0.121 0.000 3.706 207 S HA -0.205 4.264 4.470 -0.001 0.000 0.363 207 S C -0.320 174.355 174.600 0.125 0.000 0.999 207 S CA 0.679 58.912 58.200 0.054 0.000 1.143 207 S CB -1.200 62.045 63.200 0.075 0.000 0.902 207 S HN 0.489 nan 8.310 nan 0.000 0.476 208 F N -0.486 119.543 119.950 0.132 0.000 2.497 208 F HA 0.863 5.390 4.527 -0.000 0.000 0.331 208 F C -0.518 175.492 175.800 0.349 0.000 1.060 208 F CA -1.444 56.603 58.000 0.077 0.000 0.989 208 F CB 0.683 39.542 39.000 -0.236 0.000 1.245 208 F HN 0.138 nan 8.300 nan 0.000 0.486 209 Y N 1.965 122.543 120.300 0.464 0.000 2.480 209 Y HA 0.458 5.008 4.550 -0.001 0.000 0.329 209 Y C -2.915 173.301 175.900 0.526 0.000 1.127 209 Y CA -2.199 56.199 58.100 0.498 0.000 1.037 209 Y CB 2.285 40.946 38.460 0.334 0.000 1.320 209 Y HN 0.496 nan 8.280 nan 0.000 0.446 210 P HA 0.217 nan 4.420 nan 0.000 0.293 210 P C -0.054 177.192 177.300 -0.089 0.000 1.298 210 P CA 0.496 63.169 63.100 -0.711 0.000 0.757 210 P CB 0.784 32.100 31.700 -0.639 0.000 1.262 211 A N -1.035 121.496 122.820 -0.481 0.000 1.969 211 A HA -0.117 4.202 4.320 -0.001 0.000 0.218 211 A C 1.133 178.686 177.584 -0.050 0.000 1.169 211 A CA 1.114 52.809 52.037 -0.570 0.000 0.635 211 A CB -1.233 17.014 19.000 -1.255 0.000 0.810 211 A HN 0.603 nan 8.150 nan 0.000 0.445 212 E N -0.069 120.046 120.200 -0.141 0.000 2.480 212 E HA 0.346 4.695 4.350 -0.001 0.000 0.258 212 E C -0.485 176.067 176.600 -0.080 0.000 0.984 212 E CA 0.502 56.829 56.400 -0.122 0.000 0.930 212 E CB -0.029 29.565 29.700 -0.177 0.000 0.936 212 E HN 0.421 nan 8.360 nan 0.000 0.466 213 I N 2.878 123.398 120.570 -0.083 0.000 2.947 213 I HA 0.318 4.488 4.170 -0.001 0.000 0.301 213 I C -1.405 174.644 176.117 -0.113 0.000 1.453 213 I CA -0.429 60.795 61.300 -0.126 0.000 0.984 213 I CB 2.299 40.102 38.000 -0.328 0.000 1.333 213 I HN 0.472 nan 8.210 nan 0.000 0.475 214 T N 6.481 120.971 114.554 -0.108 0.000 2.847 214 T HA 0.546 4.896 4.350 -0.001 0.000 0.291 214 T C -0.824 173.829 174.700 -0.078 0.000 0.998 214 T CA -0.367 61.691 62.100 -0.071 0.000 0.967 214 T CB 1.024 69.874 68.868 -0.031 0.000 0.954 214 T HN 0.260 nan 8.240 nan 0.000 0.441 215 L N 4.270 125.447 121.223 -0.078 0.000 2.325 215 L HA 0.691 5.031 4.340 -0.001 0.000 0.281 215 L C 0.165 176.995 176.870 -0.067 0.000 1.004 215 L CA -0.699 54.082 54.840 -0.099 0.000 0.823 215 L CB 1.730 43.725 42.059 -0.106 0.000 1.236 215 L HN 0.759 nan 8.230 nan 0.000 0.415 216 T N -1.834 112.671 114.554 -0.082 0.000 2.912 216 T HA 0.494 4.843 4.350 -0.001 0.000 0.299 216 T C -1.199 173.461 174.700 -0.067 0.000 1.052 216 T CA -0.719 61.372 62.100 -0.016 0.000 0.996 216 T CB 1.320 70.204 68.868 0.027 0.000 1.070 216 T HN 0.361 nan 8.240 nan 0.000 0.465 217 W N 1.244 122.596 121.300 0.086 0.000 2.496 217 W HA 0.641 5.300 4.660 -0.002 0.000 0.327 217 W C -0.100 176.478 176.519 0.097 0.000 1.086 217 W CA -0.378 57.040 57.345 0.122 0.000 1.222 217 W CB 1.907 31.455 29.460 0.147 0.000 1.304 217 W HN 0.644 nan 8.180 nan 0.000 0.547 218 Q N 1.996 122.049 119.800 0.421 0.000 2.394 218 Q HA 0.481 4.820 4.340 -0.001 0.000 0.273 218 Q C -0.907 175.145 176.000 0.086 0.000 1.089 218 Q CA -1.060 54.860 55.803 0.195 0.000 0.812 218 Q CB 2.536 31.331 28.738 0.095 0.000 1.353 218 Q HN 0.359 nan 8.270 nan 0.000 0.438 219 R N 1.593 122.022 120.500 -0.119 0.000 2.388 219 R HA 0.274 4.613 4.340 -0.001 0.000 0.314 219 R C -1.039 175.138 176.300 -0.205 0.000 0.959 219 R CA -0.249 55.601 56.100 -0.417 0.000 0.851 219 R CB 0.581 30.491 30.300 -0.650 0.000 1.168 219 R HN 0.642 nan 8.270 nan 0.000 0.472 220 D N 3.695 124.003 120.400 -0.152 0.000 2.708 220 D HA -0.192 4.448 4.640 -0.001 0.000 0.236 220 D C 0.850 177.123 176.300 -0.044 0.000 1.146 220 D CA 1.993 55.950 54.000 -0.072 0.000 0.662 220 D CB -1.040 39.718 40.800 -0.070 0.000 1.059 220 D HN 1.065 nan 8.370 nan 0.000 0.428 221 G N -1.051 107.732 108.800 -0.028 0.000 2.205 221 G HA2 -0.341 3.618 3.960 -0.001 0.000 0.261 221 G HA3 -0.341 3.618 3.960 -0.001 0.000 0.261 221 G C -0.039 174.847 174.900 -0.023 0.000 0.980 221 G CA 0.419 45.508 45.100 -0.018 0.000 0.632 221 G HN 0.443 nan 8.290 nan 0.000 0.533 222 E N 1.882 122.065 120.200 -0.028 0.000 2.194 222 E HA 0.286 4.636 4.350 -0.001 0.000 0.284 222 E C -0.412 176.190 176.600 0.004 0.000 1.035 222 E CA -0.622 55.767 56.400 -0.019 0.000 0.836 222 E CB 0.978 30.662 29.700 -0.027 0.000 1.070 222 E HN 0.327 nan 8.360 nan 0.000 0.401 223 D N 2.692 123.098 120.400 0.011 0.000 2.531 223 D HA -0.063 4.577 4.640 -0.001 0.000 0.239 223 D C 0.430 176.767 176.300 0.060 0.000 1.144 223 D CA 0.557 54.580 54.000 0.039 0.000 0.869 223 D CB 0.766 41.577 40.800 0.019 0.000 1.160 223 D HN 0.236 nan 8.370 nan 0.000 0.484 224 Q N 1.556 121.425 119.800 0.115 0.000 2.211 224 Q HA 0.028 4.367 4.340 -0.001 0.000 0.231 224 Q C 1.530 177.599 176.000 0.114 0.000 0.865 224 Q CA -0.026 55.851 55.803 0.124 0.000 0.997 224 Q CB 0.205 29.060 28.738 0.196 0.000 1.101 224 Q HN 0.559 nan 8.270 nan 0.000 0.468 225 T N -1.649 112.957 114.554 0.087 0.000 2.685 225 T HA -0.238 4.112 4.350 -0.001 0.000 0.268 225 T C 1.642 176.373 174.700 0.051 0.000 1.034 225 T CA 1.203 63.344 62.100 0.069 0.000 1.149 225 T CB 0.024 68.916 68.868 0.041 0.000 0.860 225 T HN 0.265 nan 8.240 nan 0.000 0.449 226 Q N 0.667 120.491 119.800 0.039 0.000 2.369 226 Q HA -0.041 4.298 4.340 -0.001 0.000 0.206 226 Q C 1.011 177.026 176.000 0.026 0.000 0.963 226 Q CA 0.958 56.776 55.803 0.026 0.000 0.894 226 Q CB 0.051 28.800 28.738 0.018 0.000 0.965 226 Q HN 0.683 nan 8.270 nan 0.000 0.475 227 D N 0.139 120.561 120.400 0.037 0.000 2.440 227 D HA 0.079 4.718 4.640 -0.001 0.000 0.216 227 D C -0.334 175.978 176.300 0.019 0.000 1.150 227 D CA 0.193 54.206 54.000 0.022 0.000 0.832 227 D CB 0.872 41.687 40.800 0.025 0.000 0.992 227 D HN -0.030 nan 8.370 nan 0.000 0.502 228 T N 1.023 115.609 114.554 0.055 0.000 2.767 228 T HA 0.167 4.516 4.350 -0.001 0.000 0.284 228 T C -0.003 174.739 174.700 0.070 0.000 0.973 228 T CA -0.471 61.683 62.100 0.091 0.000 0.996 228 T CB 2.446 71.425 68.868 0.185 0.000 0.927 228 T HN -0.026 nan 8.240 nan 0.000 0.456 229 E N 3.015 123.267 120.200 0.086 0.000 2.167 229 E HA 0.408 4.758 4.350 -0.001 0.000 0.284 229 E C -1.291 175.326 176.600 0.029 0.000 1.016 229 E CA -0.699 55.742 56.400 0.069 0.000 0.817 229 E CB 0.552 30.331 29.700 0.131 0.000 1.080 229 E HN 0.313 nan 8.360 nan 0.000 0.397 230 L N 6.725 127.882 121.223 -0.110 0.000 2.372 230 L HA 0.287 4.626 4.340 -0.001 0.000 0.273 230 L C -0.855 175.791 176.870 -0.375 0.000 0.989 230 L CA -0.843 53.864 54.840 -0.221 0.000 0.841 230 L CB 1.508 43.508 42.059 -0.099 0.000 1.225 230 L HN 0.417 nan 8.230 nan 0.000 0.414 231 V N 1.446 120.937 119.914 -0.705 0.000 3.003 231 V HA 0.463 4.583 4.120 -0.001 0.000 0.305 231 V C 0.436 176.315 176.094 -0.359 0.000 1.078 231 V CA -0.730 61.203 62.300 -0.612 0.000 1.083 231 V CB 0.691 31.950 31.823 -0.939 0.000 1.039 231 V HN 0.805 nan 8.190 nan 0.000 0.481 232 E N 1.502 121.564 120.200 -0.230 0.000 2.413 232 E HA 0.120 4.469 4.350 -0.001 0.000 0.263 232 E C 0.136 176.678 176.600 -0.097 0.000 1.015 232 E CA 0.037 56.356 56.400 -0.134 0.000 0.916 232 E CB 0.462 30.107 29.700 -0.091 0.000 0.947 232 E HN 0.853 nan 8.360 nan 0.000 0.440 233 T N 4.184 118.718 114.554 -0.033 0.000 2.905 233 T HA 0.022 4.371 4.350 -0.001 0.000 0.299 233 T C 0.342 175.099 174.700 0.095 0.000 1.024 233 T CA 0.408 62.548 62.100 0.066 0.000 1.151 233 T CB 0.029 68.944 68.868 0.079 0.000 0.987 233 T HN 0.421 nan 8.240 nan 0.000 0.535 234 R N 3.120 123.714 120.500 0.156 0.000 2.795 234 R HA 0.598 4.937 4.340 -0.001 0.000 0.275 234 R C -3.278 173.133 176.300 0.184 0.000 0.981 234 R CA -2.515 53.673 56.100 0.147 0.000 0.917 234 R CB 1.448 31.794 30.300 0.078 0.000 1.202 234 R HN 0.266 nan 8.270 nan 0.000 0.469 235 P HA 0.102 nan 4.420 nan 0.000 0.280 235 P C -0.078 177.137 177.300 -0.142 0.000 1.244 235 P CA -0.211 62.787 63.100 -0.169 0.000 0.784 235 P CB 1.708 33.332 31.700 -0.126 0.000 0.913 236 A N 3.050 125.737 122.820 -0.222 0.000 2.119 236 A HA 0.287 4.606 4.320 -0.001 0.000 0.216 236 A C 1.656 179.179 177.584 -0.103 0.000 1.152 236 A CA 1.347 53.315 52.037 -0.115 0.000 0.708 236 A CB -1.184 17.748 19.000 -0.114 0.000 0.805 236 A HN 0.697 nan 8.150 nan 0.000 0.460 237 G N -0.113 108.598 108.800 -0.149 0.000 2.195 237 G HA2 -0.244 3.716 3.960 -0.001 0.000 0.224 237 G HA3 -0.244 3.716 3.960 -0.001 0.000 0.224 237 G C 0.293 175.128 174.900 -0.109 0.000 0.990 237 G CA 0.746 45.781 45.100 -0.109 0.000 0.639 237 G HN 0.824 nan 8.290 nan 0.000 0.514 238 D N -0.342 119.981 120.400 -0.128 0.000 2.479 238 D HA 0.446 5.085 4.640 -0.001 0.000 0.218 238 D C 1.631 177.862 176.300 -0.116 0.000 1.177 238 D CA 0.510 54.450 54.000 -0.100 0.000 0.830 238 D CB -0.232 40.523 40.800 -0.075 0.000 1.014 238 D HN 1.554 nan 8.370 nan 0.000 0.503 239 G N 0.192 108.887 108.800 -0.176 0.000 2.194 239 G HA2 -0.254 3.705 3.960 -0.001 0.000 0.236 239 G HA3 -0.254 3.705 3.960 -0.001 0.000 0.236 239 G C 0.509 175.277 174.900 -0.221 0.000 0.987 239 G CA 0.419 45.420 45.100 -0.165 0.000 0.635 239 G HN 0.810 nan 8.290 nan 0.000 0.520 240 T N -1.538 112.845 114.554 -0.286 0.000 2.923 240 T HA 0.818 5.167 4.350 -0.001 0.000 0.281 240 T C -0.167 174.152 174.700 -0.634 0.000 0.995 240 T CA -0.752 61.201 62.100 -0.245 0.000 0.985 240 T CB 2.167 70.976 68.868 -0.097 0.000 1.114 240 T HN 0.422 nan 8.240 nan 0.000 0.548 241 F N -0.435 119.262 119.950 -0.421 0.000 2.611 241 F HA 0.627 5.154 4.527 -0.001 0.000 0.324 241 F C 0.291 175.526 175.800 -0.941 0.000 1.061 241 F CA -1.003 56.611 58.000 -0.643 0.000 0.954 241 F CB 2.446 41.039 39.000 -0.678 0.000 1.301 241 F HN 0.566 nan 8.300 nan 0.000 0.482 242 Q N 1.042 120.711 119.800 -0.219 0.000 2.421 242 Q HA 0.615 4.955 4.340 -0.001 0.000 0.280 242 Q C -1.488 174.728 176.000 0.359 0.000 1.085 242 Q CA -1.295 54.602 55.803 0.156 0.000 0.807 242 Q CB 3.801 32.691 28.738 0.254 0.000 1.405 242 Q HN 0.522 nan 8.270 nan 0.000 0.419 243 K N 1.589 122.277 120.400 0.480 0.000 2.562 243 K HA 0.479 4.799 4.320 -0.001 0.000 0.267 243 K C -1.993 174.677 176.600 0.118 0.000 0.938 243 K CA -0.593 55.815 56.287 0.201 0.000 0.840 243 K CB 1.875 34.507 32.500 0.220 0.000 1.390 243 K HN 0.746 nan 8.250 nan 0.000 0.428 244 W N 1.272 122.462 121.300 -0.184 0.000 3.031 244 W HA 0.824 5.483 4.660 -0.001 0.000 0.337 244 W C -1.860 174.527 176.519 -0.221 0.000 1.187 244 W CA -1.086 56.028 57.345 -0.385 0.000 1.166 244 W CB 1.341 30.165 29.460 -1.061 0.000 1.437 244 W HN 0.669 nan 8.180 nan 0.000 0.551 245 A N 1.419 124.438 122.820 0.332 0.000 2.414 245 A HA 0.914 5.233 4.320 -0.001 0.000 0.306 245 A C -1.369 176.633 177.584 0.697 0.000 1.054 245 A CA -0.578 51.710 52.037 0.419 0.000 0.724 245 A CB 1.433 20.583 19.000 0.250 0.000 1.267 245 A HN 1.319 nan 8.150 nan 0.000 0.418 246 A N 0.927 124.077 122.820 0.550 0.000 2.435 246 A HA 0.832 5.152 4.320 -0.001 0.000 0.304 246 A C -0.541 176.963 177.584 -0.133 0.000 1.064 246 A CA -0.169 51.985 52.037 0.196 0.000 0.727 246 A CB 1.464 20.506 19.000 0.072 0.000 1.284 246 A HN 2.208 nan 8.150 nan 0.000 0.415 247 V N -0.588 118.993 119.914 -0.554 0.000 2.876 247 V HA 0.812 4.931 4.120 -0.001 0.000 0.312 247 V C -0.522 175.247 176.094 -0.541 0.000 1.085 247 V CA -0.872 61.088 62.300 -0.567 0.000 0.945 247 V CB 1.418 32.738 31.823 -0.839 0.000 1.017 247 V HN 0.683 nan 8.190 nan 0.000 0.428 248 V N 3.974 123.658 119.914 -0.384 0.000 2.385 248 V HA 0.437 4.556 4.120 -0.001 0.000 0.269 248 V C 0.097 175.950 176.094 -0.402 0.000 1.043 248 V CA -0.204 61.878 62.300 -0.362 0.000 0.906 248 V CB 1.242 32.923 31.823 -0.236 0.000 0.995 248 V HN 0.748 nan 8.190 nan 0.000 0.467 249 V N 7.995 127.613 119.914 -0.493 0.000 2.459 249 V HA 0.390 4.509 4.120 -0.001 0.000 0.295 249 V C -2.322 173.621 176.094 -0.252 0.000 1.029 249 V CA -2.290 59.722 62.300 -0.479 0.000 0.874 249 V CB 2.076 33.459 31.823 -0.734 0.000 0.985 249 V HN 0.702 nan 8.190 nan 0.000 0.438 250 P HA 0.093 nan 4.420 nan 0.000 0.263 250 P C -0.129 177.152 177.300 -0.032 0.000 1.195 250 P CA 0.161 63.236 63.100 -0.041 0.000 0.762 250 P CB 0.271 31.994 31.700 0.037 0.000 0.799 251 S N 3.000 118.677 115.700 -0.038 0.000 2.626 251 S HA 0.245 4.715 4.470 -0.001 0.000 0.303 251 S C 1.619 176.244 174.600 0.043 0.000 1.256 251 S CA 1.256 59.457 58.200 0.002 0.000 1.069 251 S CB -0.699 62.511 63.200 0.017 0.000 0.807 251 S HN 0.898 nan 8.310 nan 0.000 0.500 252 G N 3.072 111.909 108.800 0.060 0.000 2.218 252 G HA2 -0.205 3.755 3.960 -0.001 0.000 0.216 252 G HA3 -0.205 3.755 3.960 -0.001 0.000 0.216 252 G C 0.369 175.326 174.900 0.096 0.000 0.994 252 G CA 0.010 45.155 45.100 0.076 0.000 0.637 252 G HN 0.629 nan 8.290 nan 0.000 0.505 253 Q N -0.157 119.707 119.800 0.106 0.000 2.198 253 Q HA 0.298 4.637 4.340 -0.001 0.000 0.209 253 Q C 1.675 177.826 176.000 0.252 0.000 0.848 253 Q CA 0.140 56.043 55.803 0.167 0.000 0.974 253 Q CB 0.336 29.195 28.738 0.201 0.000 1.115 253 Q HN 0.560 nan 8.270 nan 0.000 0.494 254 E N 1.376 121.687 120.200 0.186 0.000 2.130 254 E HA -0.259 4.090 4.350 -0.001 0.000 0.196 254 E C 1.679 178.486 176.600 0.344 0.000 0.998 254 E CA 1.195 57.727 56.400 0.219 0.000 0.806 254 E CB 0.021 29.838 29.700 0.196 0.000 0.738 254 E HN 0.293 nan 8.360 nan 0.000 0.459 255 Q N 0.313 120.279 119.800 0.278 0.000 2.364 255 Q HA -0.110 4.229 4.340 -0.001 0.000 0.207 255 Q C 1.534 177.654 176.000 0.200 0.000 0.970 255 Q CA 0.728 56.672 55.803 0.236 0.000 0.888 255 Q CB 0.128 28.965 28.738 0.164 0.000 0.951 255 Q HN 0.210 nan 8.270 nan 0.000 0.469 256 R N -1.100 119.517 120.500 0.194 0.000 2.236 256 R HA -0.003 4.336 4.340 -0.001 0.000 0.208 256 R C -0.109 176.180 176.300 -0.018 0.000 1.036 256 R CA 0.332 56.456 56.100 0.039 0.000 1.001 256 R CB 0.268 30.518 30.300 -0.083 0.000 0.896 256 R HN 0.160 nan 8.270 nan 0.000 0.464 257 Y N 0.522 120.924 120.300 0.170 0.000 2.342 257 Y HA 0.194 4.745 4.550 0.001 0.000 0.334 257 Y C 0.485 176.636 175.900 0.419 0.000 1.067 257 Y CA -0.539 57.725 58.100 0.274 0.000 1.128 257 Y CB 1.834 40.393 38.460 0.165 0.000 1.200 257 Y HN -0.114 nan 8.280 nan 0.000 0.464 258 T N -0.442 114.448 114.554 0.561 0.000 2.886 258 T HA 0.419 4.769 4.350 -0.001 0.000 0.292 258 T C -1.036 173.734 174.700 0.118 0.000 1.012 258 T CA -0.870 61.436 62.100 0.344 0.000 0.982 258 T CB 0.997 69.977 68.868 0.186 0.000 1.018 258 T HN 0.769 nan 8.240 nan 0.000 0.451 259 c N 3.720 122.118 118.600 -0.337 0.000 2.307 259 c HA 0.679 5.249 4.570 -0.001 0.000 0.340 259 c C -0.158 173.764 174.090 -0.280 0.000 1.275 259 c CA -0.311 55.558 56.329 -0.767 0.000 1.811 259 c CB -1.096 40.677 42.510 -1.228 0.000 2.372 259 c HN 1.119 nan 8.230 nan 0.000 0.531 260 H N 3.495 122.391 119.070 -0.289 0.000 2.476 260 H HA 0.671 5.227 4.556 0.000 0.000 0.328 260 H C -0.906 174.329 175.328 -0.156 0.000 1.073 260 H CA -0.225 55.728 56.048 -0.158 0.000 1.229 260 H CB 1.270 30.974 29.762 -0.096 0.000 1.432 260 H HN 0.565 nan 8.280 nan 0.000 0.477 261 V N 6.035 125.680 119.914 -0.448 0.000 2.448 261 V HA 0.305 4.424 4.120 -0.001 0.000 0.295 261 V C -0.610 175.306 176.094 -0.297 0.000 1.025 261 V CA -0.752 61.374 62.300 -0.291 0.000 0.859 261 V CB 1.510 33.202 31.823 -0.218 0.000 0.988 261 V HN 0.808 nan 8.190 nan 0.000 0.431 262 Q N 4.092 123.800 119.800 -0.153 0.000 2.330 262 Q HA 0.605 4.944 4.340 -0.001 0.000 0.269 262 Q C -1.036 174.938 176.000 -0.044 0.000 1.022 262 Q CA -0.543 55.208 55.803 -0.086 0.000 0.796 262 Q CB 2.577 31.304 28.738 -0.018 0.000 1.271 262 Q HN 0.816 nan 8.270 nan 0.000 0.450 263 H N 1.240 120.229 119.070 -0.135 0.000 3.046 263 H HA 0.090 4.645 4.556 -0.001 0.000 0.361 263 H C -0.126 175.164 175.328 -0.065 0.000 1.235 263 H CA -0.302 55.669 56.048 -0.129 0.000 1.146 263 H CB 2.200 31.857 29.762 -0.175 0.000 1.859 263 H HN 0.881 nan 8.280 nan 0.000 0.548 264 E N 2.176 122.067 120.200 -0.515 0.000 2.160 264 E HA -0.110 4.240 4.350 -0.001 0.000 0.195 264 E C 1.485 178.102 176.600 0.027 0.000 0.991 264 E CA 1.366 57.628 56.400 -0.229 0.000 0.810 264 E CB -0.227 29.298 29.700 -0.293 0.000 0.742 264 E HN 0.787 nan 8.360 nan 0.000 0.466 265 G N 0.392 109.393 108.800 0.335 0.000 2.598 265 G HA2 -0.001 3.959 3.960 -0.001 0.000 0.215 265 G HA3 -0.001 3.959 3.960 -0.001 0.000 0.215 265 G C 0.567 175.575 174.900 0.180 0.000 1.131 265 G CA -0.072 45.220 45.100 0.320 0.000 0.785 265 G HN 0.059 nan 8.290 nan 0.000 0.539 266 L N 0.324 121.634 121.223 0.146 0.000 2.307 266 L HA 0.305 4.644 4.340 -0.001 0.000 0.282 266 L C -1.208 175.684 176.870 0.037 0.000 1.051 266 L CA -1.859 53.021 54.840 0.066 0.000 0.804 266 L CB 1.994 44.073 42.059 0.033 0.000 1.197 266 L HN -0.102 nan 8.230 nan 0.000 0.431 267 P HA -0.014 nan 4.420 nan 0.000 0.216 267 P C -0.371 176.934 177.300 0.008 0.000 1.153 267 P CA 1.194 64.305 63.100 0.018 0.000 0.844 267 P CB 0.324 32.033 31.700 0.016 0.000 0.787 268 K N -1.394 119.005 120.400 -0.000 0.000 2.508 268 K HA 0.350 4.670 4.320 -0.001 0.000 0.260 268 K C -2.775 173.803 176.600 -0.037 0.000 0.949 268 K CA -2.357 53.926 56.287 -0.008 0.000 0.834 268 K CB 1.955 34.455 32.500 -0.001 0.000 1.365 268 K HN -0.195 nan 8.250 nan 0.000 0.437 269 P HA -0.029 nan 4.420 nan 0.000 0.265 269 P C -0.711 176.458 177.300 -0.218 0.000 1.187 269 P CA 0.302 63.293 63.100 -0.182 0.000 0.766 269 P CB 0.464 32.064 31.700 -0.166 0.000 0.820 270 L N 2.434 123.488 121.223 -0.283 0.000 2.334 270 L HA 0.361 4.700 4.340 -0.001 0.000 0.277 270 L C 0.833 177.553 176.870 -0.250 0.000 1.075 270 L CA -0.114 54.608 54.840 -0.198 0.000 0.804 270 L CB 0.954 42.933 42.059 -0.134 0.000 1.174 270 L HN 0.306 nan 8.230 nan 0.000 0.438 271 T N 3.863 118.355 114.554 -0.102 0.000 2.833 271 T HA 0.487 4.837 4.350 -0.001 0.000 0.297 271 T C -0.557 174.139 174.700 -0.006 0.000 1.015 271 T CA -0.452 61.630 62.100 -0.029 0.000 0.963 271 T CB 0.877 69.782 68.868 0.063 0.000 0.955 271 T HN 0.064 nan 8.240 nan 0.000 0.449 272 L N 4.814 126.024 121.223 -0.021 0.000 2.295 272 L HA 0.600 4.939 4.340 -0.001 0.000 0.285 272 L C 0.457 177.388 176.870 0.102 0.000 1.035 272 L CA -0.448 54.407 54.840 0.025 0.000 0.806 272 L CB 0.951 43.012 42.059 0.003 0.000 1.214 272 L HN 0.588 nan 8.230 nan 0.000 0.426 273 R N 2.366 122.953 120.500 0.145 0.000 2.621 273 R HA 0.332 4.672 4.340 -0.001 0.000 0.292 273 R C -0.985 175.473 176.300 0.262 0.000 0.969 273 R CA -0.723 55.516 56.100 0.231 0.000 0.887 273 R CB 1.485 31.887 30.300 0.171 0.000 1.180 273 R HN 0.643 nan 8.270 nan 0.000 0.450 274 W N 4.761 126.178 121.300 0.195 0.000 2.659 274 W HA 0.170 4.829 4.660 -0.002 0.000 0.342 274 W C -0.907 175.677 176.519 0.107 0.000 1.287 274 W CA 1.001 58.441 57.345 0.160 0.000 1.460 274 W CB 0.435 30.012 29.460 0.195 0.000 1.503 274 W HN 0.872 nan 8.180 nan 0.000 0.483 275 E N 0.000 120.010 120.200 -0.316 0.000 2.725 275 E HA 0.000 4.349 4.350 -0.001 0.000 0.291 275 E CA 0.000 56.254 56.400 -0.244 0.000 0.976 275 E CB 0.000 29.683 29.700 -0.028 0.000 0.812 275 E HN 0.000 nan 8.360 nan 0.000 0.440