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 3hg1_1_A DATA FIRST_RESID 1 DATA SEQUENCE GSHSMRYFFT SVSRPGRGEP RFIAVGYVDD TQFVRFDSDA ASQRMEPRAP DATA SEQUENCE WIEQEGPEYW DGETRKVKAH SQTHRVDLGT LRGYYNQSEA GSHTVQRMYG DATA SEQUENCE cDVGSDWRFL RGYHQYAYDG KDYIALKEDL RSWTAADMAA QTTKHKWEAA DATA SEQUENCE HVAEQLRAYL EGTcVEWLRR YLENGKETLQ RTDAPKTHMT HHAVSDHEAT DATA SEQUENCE LRcWALSFYP AEITLTWQRD GEDQTQDTEL VETRPAGDGT FQKWAAVVVP DATA SEQUENCE SGQEQRYTcH VQHEGLPKPL TLRWEP 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 3.961 3.960 0.001 0.000 0.244 1 G C 0.000 174.746 174.900 -0.257 0.000 0.946 1 G CA 0.000 45.039 45.100 -0.102 0.000 0.502 2 S N 0.361 115.930 115.700 -0.219 0.000 2.560 2 S HA 0.389 4.860 4.470 0.001 0.000 0.276 2 S C -0.022 174.299 174.600 -0.464 0.000 1.350 2 S CA 0.084 58.162 58.200 -0.203 0.000 1.024 2 S CB 0.177 63.304 63.200 -0.121 0.000 0.864 2 S HN 0.550 nan 8.310 nan 0.000 0.536 3 H N -0.476 118.546 119.070 -0.081 0.000 2.943 3 H HA 0.731 5.288 4.556 0.001 0.000 0.323 3 H C -0.528 174.765 175.328 -0.059 0.000 1.296 3 H CA -0.588 55.397 56.048 -0.104 0.000 1.155 3 H CB 1.813 31.429 29.762 -0.244 0.000 1.882 3 H HN 0.769 nan 8.280 nan 0.000 0.553 4 S N 0.264 116.038 115.700 0.124 0.000 2.686 4 S HA 0.423 4.893 4.470 0.001 0.000 0.273 4 S C -1.222 173.478 174.600 0.167 0.000 1.060 4 S CA -1.045 57.229 58.200 0.124 0.000 0.845 4 S CB 1.434 64.725 63.200 0.153 0.000 1.086 4 S HN 0.685 nan 8.310 nan 0.000 0.461 5 M N 0.780 120.502 119.600 0.203 0.000 2.224 5 M HA 0.771 5.252 4.480 0.001 0.000 0.281 5 M C -1.427 175.041 176.300 0.279 0.000 1.025 5 M CA -0.597 54.862 55.300 0.266 0.000 0.954 5 M CB 2.018 34.794 32.600 0.294 0.000 1.639 5 M HN 0.645 nan 8.290 nan 0.000 0.461 6 R N 2.531 123.177 120.500 0.243 0.000 2.873 6 R HA 0.633 4.973 4.340 0.001 0.000 0.264 6 R C -1.777 174.442 176.300 -0.135 0.000 1.026 6 R CA -0.733 55.434 56.100 0.112 0.000 1.002 6 R CB 1.505 31.822 30.300 0.027 0.000 1.174 6 R HN 0.848 nan 8.270 nan 0.000 0.488 7 Y N 0.330 120.451 120.300 -0.299 0.000 2.346 7 Y HA 0.414 4.965 4.550 0.001 0.000 0.332 7 Y C -0.721 174.790 175.900 -0.649 0.000 0.985 7 Y CA -0.609 57.232 58.100 -0.432 0.000 1.112 7 Y CB 1.573 39.753 38.460 -0.467 0.000 1.170 7 Y HN 0.355 nan 8.280 nan 0.000 0.447 8 F N 4.029 123.787 119.950 -0.320 0.000 2.458 8 F HA 0.605 5.132 4.527 0.001 0.000 0.336 8 F C -0.979 174.516 175.800 -0.508 0.000 1.114 8 F CA -1.078 56.811 58.000 -0.186 0.000 0.987 8 F CB 0.909 39.883 39.000 -0.044 0.000 1.130 8 F HN 0.193 nan 8.300 nan 0.000 0.458 9 F N 0.760 120.764 119.950 0.089 0.000 2.518 9 F HA 0.611 5.138 4.527 0.001 0.000 0.323 9 F C -0.137 175.652 175.800 -0.018 0.000 1.129 9 F CA -0.909 57.042 58.000 -0.081 0.000 0.920 9 F CB 2.231 41.214 39.000 -0.029 0.000 1.160 9 F HN 0.230 nan 8.300 nan 0.000 0.440 10 T N 1.684 116.228 114.554 -0.017 0.000 2.881 10 T HA 0.604 4.955 4.350 0.001 0.000 0.290 10 T C -0.872 173.853 174.700 0.041 0.000 1.000 10 T CA -0.879 61.253 62.100 0.053 0.000 0.978 10 T CB 1.603 70.480 68.868 0.015 0.000 0.997 10 T HN 0.449 nan 8.240 nan 0.000 0.443 11 S N 2.038 117.859 115.700 0.203 0.000 2.647 11 S HA 0.601 5.072 4.470 0.001 0.000 0.300 11 S C -0.604 174.119 174.600 0.205 0.000 1.129 11 S CA -0.706 57.651 58.200 0.262 0.000 1.029 11 S CB 1.415 64.896 63.200 0.468 0.000 1.007 11 S HN 0.516 nan 8.310 nan 0.000 0.484 12 V N 3.340 123.351 119.914 0.161 0.000 2.409 12 V HA 0.480 4.600 4.120 0.001 0.000 0.291 12 V C 0.366 176.539 176.094 0.133 0.000 1.020 12 V CA -0.894 61.483 62.300 0.128 0.000 0.848 12 V CB 1.690 33.559 31.823 0.077 0.000 0.990 12 V HN 0.979 nan 8.190 nan 0.000 0.430 13 S N 5.062 120.850 115.700 0.147 0.000 2.564 13 S HA 0.435 4.905 4.470 0.001 0.000 0.278 13 S C 0.124 174.786 174.600 0.102 0.000 1.333 13 S CA -0.530 57.752 58.200 0.136 0.000 1.048 13 S CB 0.525 63.825 63.200 0.167 0.000 0.900 13 S HN 0.723 nan 8.310 nan 0.000 0.505 14 R N 1.495 122.046 120.500 0.086 0.000 2.835 14 R HA 0.293 4.634 4.340 0.001 0.000 0.290 14 R C -2.908 173.427 176.300 0.057 0.000 1.410 14 R CA -1.713 54.425 56.100 0.063 0.000 1.590 14 R CB 0.427 30.759 30.300 0.054 0.000 1.288 14 R HN 0.467 nan 8.270 nan 0.000 0.637 15 P HA -0.103 nan 4.420 nan 0.000 0.259 15 P C 0.906 178.231 177.300 0.042 0.000 1.163 15 P CA 1.483 64.618 63.100 0.057 0.000 0.760 15 P CB 0.641 32.381 31.700 0.067 0.000 0.762 16 G N 2.924 111.745 108.800 0.036 0.000 2.213 16 G HA2 -0.220 3.740 3.960 0.001 0.000 0.226 16 G HA3 -0.220 3.740 3.960 0.001 0.000 0.226 16 G C -0.006 174.909 174.900 0.026 0.000 0.992 16 G CA 0.030 45.147 45.100 0.028 0.000 0.632 16 G HN 0.771 nan 8.290 nan 0.000 0.511 17 R N -0.912 119.606 120.500 0.030 0.000 3.107 17 R HA 0.559 4.899 4.340 0.001 0.000 0.251 17 R C 0.503 176.823 176.300 0.034 0.000 1.818 17 R CA 0.031 56.148 56.100 0.028 0.000 1.228 17 R CB 0.663 30.977 30.300 0.023 0.000 1.459 17 R HN 1.906 nan 8.270 nan 0.000 0.520 18 G N 1.717 110.537 108.800 0.034 0.000 2.860 18 G HA2 -0.216 3.744 3.960 0.001 0.000 0.553 18 G HA3 -0.216 3.744 3.960 0.001 0.000 0.553 18 G C -0.566 174.365 174.900 0.052 0.000 1.439 18 G CA -0.661 44.462 45.100 0.040 0.000 0.879 18 G HN 0.580 nan 8.290 nan 0.000 0.545 19 E N 0.873 121.108 120.200 0.058 0.000 2.422 19 E HA 0.270 4.621 4.350 0.001 0.000 0.260 19 E C -1.645 175.012 176.600 0.095 0.000 1.108 19 E CA -0.876 55.569 56.400 0.074 0.000 0.943 19 E CB -0.172 29.572 29.700 0.073 0.000 0.961 19 E HN 0.349 nan 8.360 nan 0.000 0.443 20 P HA -0.004 nan 4.420 nan 0.000 0.270 20 P C -0.170 177.231 177.300 0.168 0.000 1.221 20 P CA 0.194 63.381 63.100 0.145 0.000 0.788 20 P CB 0.446 32.254 31.700 0.181 0.000 0.904 21 R N 1.413 122.011 120.500 0.163 0.000 2.349 21 R HA 0.452 4.792 4.340 0.001 0.000 0.299 21 R C -1.319 175.132 176.300 0.252 0.000 1.027 21 R CA -0.467 55.736 56.100 0.172 0.000 0.958 21 R CB 0.053 30.416 30.300 0.104 0.000 1.047 21 R HN 0.392 nan 8.270 nan 0.000 0.468 22 F N 6.471 126.498 119.950 0.128 0.000 2.460 22 F HA 0.500 5.027 4.527 0.001 0.000 0.341 22 F C -1.174 174.731 175.800 0.175 0.000 1.130 22 F CA -0.715 57.382 58.000 0.162 0.000 0.962 22 F CB 0.940 40.060 39.000 0.200 0.000 1.171 22 F HN 0.355 nan 8.300 nan 0.000 0.436 23 I N 6.290 126.646 120.570 -0.356 0.000 2.439 23 I HA 0.579 4.749 4.170 0.001 0.000 0.283 23 I C -0.719 175.109 176.117 -0.480 0.000 1.023 23 I CA -0.729 60.415 61.300 -0.261 0.000 1.100 23 I CB 1.613 39.536 38.000 -0.129 0.000 1.238 23 I HN 0.714 nan 8.210 nan 0.000 0.445 24 A N 5.893 128.475 122.820 -0.397 0.000 2.350 24 A HA 0.878 5.199 4.320 0.001 0.000 0.324 24 A C -1.237 176.167 177.584 -0.301 0.000 1.118 24 A CA -0.644 51.104 52.037 -0.481 0.000 0.783 24 A CB 2.167 20.907 19.000 -0.433 0.000 1.236 24 A HN 0.484 nan 8.150 nan 0.000 0.457 25 V N 1.156 120.853 119.914 -0.362 0.000 2.888 25 V HA 0.840 4.961 4.120 0.001 0.000 0.309 25 V C 0.043 175.887 176.094 -0.416 0.000 1.114 25 V CA 0.321 62.416 62.300 -0.342 0.000 0.940 25 V CB 2.173 33.813 31.823 -0.305 0.000 1.021 25 V HN 1.498 nan 8.190 nan 0.000 0.426 26 G N 4.336 112.720 108.800 -0.694 0.000 2.461 26 G HA2 0.696 4.656 3.960 0.001 0.000 0.323 26 G HA3 0.696 4.656 3.960 0.001 0.000 0.323 26 G C -1.892 172.538 174.900 -0.783 0.000 1.229 26 G CA -0.397 44.094 45.100 -1.015 0.000 0.941 26 G HN 0.647 nan 8.290 nan 0.000 0.477 27 Y N 0.215 120.498 120.300 -0.029 0.000 2.570 27 Y HA 0.599 5.149 4.550 0.001 0.000 0.345 27 Y C -0.166 176.023 175.900 0.482 0.000 1.014 27 Y CA -0.917 57.388 58.100 0.342 0.000 1.063 27 Y CB 3.026 41.649 38.460 0.272 0.000 1.272 27 Y HN 0.355 nan 8.280 nan 0.000 0.477 28 V N 3.033 123.295 119.914 0.581 0.000 2.419 28 V HA 0.314 4.435 4.120 0.001 0.000 0.287 28 V C -0.601 175.687 176.094 0.323 0.000 1.017 28 V CA -0.796 61.685 62.300 0.301 0.000 0.844 28 V CB 0.705 32.568 31.823 0.066 0.000 1.011 28 V HN 0.982 nan 8.190 nan 0.000 0.429 29 D N 3.356 123.911 120.400 0.259 0.000 3.798 29 D HA -0.202 4.438 4.640 0.001 0.000 0.150 29 D C 0.351 176.783 176.300 0.219 0.000 0.953 29 D CA 1.625 55.746 54.000 0.202 0.000 1.089 29 D CB -0.379 40.563 40.800 0.235 0.000 0.535 29 D HN 0.673 nan 8.370 nan 0.000 0.563 30 D N 0.707 121.264 120.400 0.260 0.000 2.722 30 D HA 0.296 4.937 4.640 0.001 0.000 0.239 30 D C -0.526 176.140 176.300 0.610 0.000 1.249 30 D CA 0.357 54.545 54.000 0.313 0.000 0.830 30 D CB 0.176 41.068 40.800 0.152 0.000 1.025 30 D HN 0.056 nan 8.370 nan 0.000 0.486 31 T N 0.344 115.272 114.554 0.623 0.000 2.937 31 T HA 0.206 4.556 4.350 0.001 0.000 0.297 31 T C -0.293 174.725 174.700 0.529 0.000 0.991 31 T CA -0.670 61.766 62.100 0.561 0.000 0.990 31 T CB 2.626 71.784 68.868 0.483 0.000 0.991 31 T HN -0.038 nan 8.240 nan 0.000 0.440 32 Q N 2.332 122.284 119.800 0.253 0.000 2.314 32 Q HA 0.387 4.727 4.340 0.001 0.000 0.258 32 Q C -0.305 175.700 176.000 0.009 0.000 0.954 32 Q CA -0.261 55.435 55.803 -0.178 0.000 0.890 32 Q CB 0.346 28.841 28.738 -0.404 0.000 1.210 32 Q HN 0.816 nan 8.270 nan 0.000 0.410 33 F N 2.286 122.088 119.950 -0.246 0.000 2.871 33 F HA 0.363 4.891 4.527 0.001 0.000 0.344 33 F C -0.770 174.876 175.800 -0.256 0.000 1.078 33 F CA -0.419 57.373 58.000 -0.347 0.000 1.149 33 F CB 0.345 39.028 39.000 -0.529 0.000 1.087 33 F HN 0.208 nan 8.300 nan 0.000 0.557 34 V N -0.063 119.419 119.914 -0.720 0.000 3.225 34 V HA 0.834 4.954 4.120 0.001 0.000 0.293 34 V C -1.029 174.861 176.094 -0.340 0.000 1.405 34 V CA -1.092 60.962 62.300 -0.410 0.000 1.038 34 V CB 1.952 33.527 31.823 -0.413 0.000 1.123 34 V HN 0.670 nan 8.190 nan 0.000 0.447 35 R N 1.685 122.114 120.500 -0.118 0.000 2.712 35 R HA 0.861 5.201 4.340 0.001 0.000 0.272 35 R C -2.416 173.951 176.300 0.111 0.000 1.032 35 R CA -0.732 55.320 56.100 -0.079 0.000 0.874 35 R CB 1.997 32.220 30.300 -0.128 0.000 1.256 35 R HN 1.188 nan 8.270 nan 0.000 0.468 36 F N 1.037 120.955 119.950 -0.053 0.000 2.635 36 F HA 0.410 4.937 4.527 0.001 0.000 0.314 36 F C -1.918 173.909 175.800 0.044 0.000 1.119 36 F CA -0.497 57.529 58.000 0.042 0.000 1.000 36 F CB 2.496 41.586 39.000 0.149 0.000 1.278 36 F HN 0.718 nan 8.300 nan 0.000 0.446 37 D N 2.720 122.867 120.400 -0.422 0.000 2.386 37 D HA 0.157 4.797 4.640 0.001 0.000 0.247 37 D C 0.580 176.700 176.300 -0.299 0.000 1.336 37 D CA 0.238 54.127 54.000 -0.185 0.000 0.976 37 D CB 1.737 42.447 40.800 -0.151 0.000 1.257 37 D HN 0.536 nan 8.370 nan 0.000 0.570 38 S N 2.301 118.018 115.700 0.028 0.000 2.461 38 S HA -0.218 4.253 4.470 0.001 0.000 0.246 38 S C 0.932 175.522 174.600 -0.017 0.000 1.007 38 S CA 1.003 59.253 58.200 0.083 0.000 0.976 38 S CB 0.025 63.409 63.200 0.306 0.000 0.763 38 S HN 0.353 nan 8.310 nan 0.000 0.508 39 D N 1.670 122.047 120.400 -0.039 0.000 2.340 39 D HA 0.475 5.116 4.640 0.001 0.000 0.220 39 D C 0.622 176.872 176.300 -0.082 0.000 1.039 39 D CA 0.501 54.477 54.000 -0.039 0.000 0.866 39 D CB 0.323 41.112 40.800 -0.018 0.000 0.913 39 D HN 0.628 nan 8.370 nan 0.000 0.523 40 A N -0.016 122.714 122.820 -0.150 0.000 2.279 40 A HA 0.672 4.993 4.320 0.001 0.000 0.303 40 A C 1.332 178.833 177.584 -0.137 0.000 1.108 40 A CA 0.039 51.983 52.037 -0.156 0.000 0.830 40 A CB 1.117 19.984 19.000 -0.221 0.000 1.106 40 A HN 0.088 nan 8.150 nan 0.000 0.493 41 A N 0.507 123.265 122.820 -0.103 0.000 1.898 41 A HA 0.044 4.364 4.320 0.001 0.000 0.214 41 A C 2.408 179.944 177.584 -0.079 0.000 1.183 41 A CA 1.963 53.956 52.037 -0.073 0.000 0.622 41 A CB -1.160 17.807 19.000 -0.055 0.000 0.824 41 A HN 1.346 nan 8.150 nan 0.000 0.444 42 S N -1.179 114.461 115.700 -0.101 0.000 2.407 42 S HA -0.342 4.128 4.470 0.001 0.000 0.244 42 S C 0.981 175.545 174.600 -0.059 0.000 1.077 42 S CA 2.171 60.318 58.200 -0.089 0.000 1.159 42 S CB -0.407 62.720 63.200 -0.122 0.000 1.045 42 S HN 0.596 nan 8.310 nan 0.000 0.438 43 Q N 0.147 119.866 119.800 -0.135 0.000 2.468 43 Q HA -0.130 4.211 4.340 0.001 0.000 0.289 43 Q C -0.701 175.453 176.000 0.257 0.000 1.299 43 Q CA 0.956 56.756 55.803 -0.005 0.000 0.838 43 Q CB -1.277 27.503 28.738 0.070 0.000 1.195 43 Q HN 0.611 nan 8.270 nan 0.000 0.456 44 R N -0.351 120.285 120.500 0.228 0.000 2.707 44 R HA 0.468 4.809 4.340 0.001 0.000 0.272 44 R C -0.087 176.504 176.300 0.485 0.000 1.011 44 R CA -1.222 55.090 56.100 0.354 0.000 0.893 44 R CB 0.804 31.189 30.300 0.141 0.000 1.233 44 R HN 0.187 nan 8.270 nan 0.000 0.464 45 M N 2.197 122.111 119.600 0.522 0.000 2.227 45 M HA 0.135 4.616 4.480 0.001 0.000 0.349 45 M C -0.501 176.054 176.300 0.426 0.000 1.443 45 M CA 0.894 56.501 55.300 0.511 0.000 1.110 45 M CB 0.200 33.041 32.600 0.402 0.000 1.773 45 M HN 0.370 nan 8.290 nan 0.000 0.463 46 E N 6.865 127.212 120.200 0.244 0.000 2.222 46 E HA 0.576 4.926 4.350 0.001 0.000 0.267 46 E C -2.518 174.151 176.600 0.114 0.000 0.963 46 E CA -2.114 54.305 56.400 0.032 0.000 0.837 46 E CB 0.856 30.515 29.700 -0.067 0.000 1.183 46 E HN 0.489 nan 8.360 nan 0.000 0.403 47 P HA 0.230 nan 4.420 nan 0.000 0.278 47 P C -0.368 176.890 177.300 -0.069 0.000 1.258 47 P CA -0.480 62.664 63.100 0.072 0.000 0.811 47 P CB 0.925 32.617 31.700 -0.014 0.000 1.063 48 R N -0.352 120.081 120.500 -0.112 0.000 2.534 48 R HA 0.611 4.952 4.340 0.001 0.000 0.438 48 R C -0.366 175.845 176.300 -0.148 0.000 0.913 48 R CA -0.316 55.703 56.100 -0.136 0.000 1.130 48 R CB 0.304 30.505 30.300 -0.165 0.000 1.611 48 R HN 0.619 nan 8.270 nan 0.000 0.571 49 A N 0.970 123.657 122.820 -0.223 0.000 2.594 49 A HA 0.622 4.942 4.320 0.001 0.000 0.296 49 A C -2.347 175.022 177.584 -0.358 0.000 1.061 49 A CA -1.003 50.851 52.037 -0.306 0.000 0.689 49 A CB 1.848 20.541 19.000 -0.513 0.000 1.280 49 A HN -0.166 nan 8.150 nan 0.000 0.406 50 P HA -0.176 nan 4.420 nan 0.000 0.208 50 P C 1.760 179.028 177.300 -0.054 0.000 1.189 50 P CA 2.304 65.371 63.100 -0.055 0.000 0.931 50 P CB -0.454 31.298 31.700 0.087 0.000 0.783 51 W N 0.801 122.139 121.300 0.064 0.000 2.290 51 W HA -0.229 4.432 4.660 0.001 0.000 0.318 51 W C 1.884 178.464 176.519 0.101 0.000 1.248 51 W CA 0.631 58.019 57.345 0.072 0.000 1.263 51 W CB -2.223 27.272 29.460 0.058 0.000 1.147 51 W HN -0.097 nan 8.180 nan 0.000 0.494 52 I N 2.378 122.652 120.570 -0.493 0.000 2.423 52 I HA -0.264 3.906 4.170 0.001 0.000 0.254 52 I C 2.377 178.526 176.117 0.053 0.000 1.151 52 I CA 1.674 62.788 61.300 -0.310 0.000 1.421 52 I CB -0.576 37.077 38.000 -0.578 0.000 1.079 52 I HN 0.064 nan 8.210 nan 0.000 0.431 53 E N -0.344 119.900 120.200 0.072 0.000 2.153 53 E HA -0.303 4.048 4.350 0.001 0.000 0.194 53 E C 2.039 178.770 176.600 0.218 0.000 0.988 53 E CA 1.081 57.598 56.400 0.196 0.000 0.811 53 E CB -0.298 29.433 29.700 0.051 0.000 0.746 53 E HN 0.647 nan 8.360 nan 0.000 0.466 54 Q N 1.165 121.057 119.800 0.154 0.000 2.248 54 Q HA -0.162 4.179 4.340 0.001 0.000 0.208 54 Q C 0.144 176.231 176.000 0.146 0.000 0.984 54 Q CA 0.769 56.658 55.803 0.143 0.000 0.875 54 Q CB 0.157 28.980 28.738 0.143 0.000 0.910 54 Q HN 0.110 nan 8.270 nan 0.000 0.433 55 E N 0.600 120.859 120.200 0.098 0.000 2.467 55 E HA -0.000 4.350 4.350 0.001 0.000 0.264 55 E C 0.011 176.727 176.600 0.193 0.000 1.020 55 E CA 0.728 57.094 56.400 -0.057 0.000 0.945 55 E CB 0.274 29.486 29.700 -0.814 0.000 0.942 55 E HN 0.376 nan 8.360 nan 0.000 0.449 56 G N 2.435 111.343 108.800 0.180 0.000 2.599 56 G HA2 0.180 4.141 3.960 0.001 0.000 0.264 56 G HA3 0.180 4.141 3.960 0.001 0.000 0.264 56 G C -1.452 173.696 174.900 0.413 0.000 1.200 56 G CA -0.969 44.293 45.100 0.271 0.000 0.896 56 G HN 0.294 nan 8.290 nan 0.000 0.536 57 P HA -0.121 nan 4.420 nan 0.000 0.216 57 P C 1.081 178.584 177.300 0.339 0.000 1.150 57 P CA 1.196 64.540 63.100 0.407 0.000 0.837 57 P CB 0.328 32.169 31.700 0.235 0.000 0.786 58 E N -0.965 119.383 120.200 0.247 0.000 2.110 58 E HA -0.197 4.153 4.350 0.001 0.000 0.193 58 E C 2.068 178.766 176.600 0.164 0.000 0.988 58 E CA 0.908 57.415 56.400 0.179 0.000 0.804 58 E CB -1.403 28.388 29.700 0.152 0.000 0.745 58 E HN 0.354 nan 8.360 nan 0.000 0.458 59 Y N -0.063 120.258 120.300 0.033 0.000 2.014 59 Y HA -0.315 4.236 4.550 0.001 0.000 0.270 59 Y C 1.795 177.584 175.900 -0.186 0.000 1.145 59 Y CA 2.044 60.053 58.100 -0.151 0.000 1.106 59 Y CB -0.620 37.627 38.460 -0.354 0.000 0.968 59 Y HN 0.062 nan 8.280 nan 0.000 0.484 60 W N 1.011 122.476 121.300 0.275 0.000 2.317 60 W HA -0.242 4.419 4.660 0.001 0.000 0.318 60 W C 2.285 178.822 176.519 0.029 0.000 1.227 60 W CA 1.340 58.769 57.345 0.140 0.000 1.269 60 W CB -0.858 28.721 29.460 0.198 0.000 1.155 60 W HN 0.124 nan 8.180 nan 0.000 0.484 61 D N -0.376 120.178 120.400 0.258 0.000 2.158 61 D HA -0.161 4.479 4.640 0.001 0.000 0.197 61 D C 2.320 178.644 176.300 0.040 0.000 0.995 61 D CA 1.947 56.029 54.000 0.137 0.000 0.846 61 D CB -1.133 39.739 40.800 0.121 0.000 0.941 61 D HN 0.292 nan 8.370 nan 0.000 0.456 62 G N 0.792 109.577 108.800 -0.026 0.000 2.404 62 G HA2 -0.203 3.757 3.960 0.001 0.000 0.214 62 G HA3 -0.203 3.757 3.960 0.001 0.000 0.214 62 G C 1.544 176.336 174.900 -0.180 0.000 1.189 62 G CA 0.279 45.313 45.100 -0.109 0.000 0.789 62 G HN 0.121 nan 8.290 nan 0.000 0.533 63 E N 0.524 120.543 120.200 -0.301 0.000 2.110 63 E HA -0.086 4.265 4.350 0.001 0.000 0.193 63 E C 2.755 179.275 176.600 -0.132 0.000 0.988 63 E CA 1.269 57.486 56.400 -0.306 0.000 0.804 63 E CB -0.596 28.802 29.700 -0.504 0.000 0.745 63 E HN 0.326 nan 8.360 nan 0.000 0.458 64 T N 1.053 115.590 114.554 -0.029 0.000 2.737 64 T HA -0.106 4.244 4.350 0.001 0.000 0.265 64 T C 1.971 176.613 174.700 -0.095 0.000 1.038 64 T CA 1.029 63.125 62.100 -0.007 0.000 1.144 64 T CB -0.104 68.834 68.868 0.116 0.000 0.866 64 T HN 0.135 nan 8.240 nan 0.000 0.434 65 R N 1.007 121.470 120.500 -0.061 0.000 2.096 65 R HA -0.107 4.234 4.340 0.001 0.000 0.240 65 R C 2.577 178.820 176.300 -0.095 0.000 1.139 65 R CA 1.526 57.583 56.100 -0.073 0.000 0.952 65 R CB -0.189 30.080 30.300 -0.051 0.000 0.854 65 R HN 0.407 nan 8.270 nan 0.000 0.436 66 K N 0.080 120.431 120.400 -0.083 0.000 1.987 66 K HA -0.168 4.152 4.320 0.001 0.000 0.216 66 K C 2.105 178.764 176.600 0.098 0.000 1.051 66 K CA 1.717 57.998 56.287 -0.010 0.000 0.942 66 K CB -0.719 31.769 32.500 -0.020 0.000 0.722 66 K HN 0.028 nan 8.250 nan 0.000 0.444 67 V N 2.246 122.127 119.914 -0.055 0.000 2.324 67 V HA -0.324 3.796 4.120 0.001 0.000 0.250 67 V C 1.972 177.847 176.094 -0.365 0.000 1.060 67 V CA 1.894 64.107 62.300 -0.145 0.000 1.042 67 V CB -0.282 31.355 31.823 -0.310 0.000 0.650 67 V HN 0.326 nan 8.190 nan 0.000 0.450 68 K N -0.295 119.833 120.400 -0.454 0.000 2.152 68 K HA -0.132 4.188 4.320 0.001 0.000 0.206 68 K C 2.214 178.628 176.600 -0.311 0.000 1.048 68 K CA 1.394 57.405 56.287 -0.459 0.000 0.933 68 K CB -0.401 31.933 32.500 -0.276 0.000 0.721 68 K HN 0.608 nan 8.250 nan 0.000 0.447 69 A N 1.302 124.014 122.820 -0.180 0.000 1.873 69 A HA -0.171 4.149 4.320 0.001 0.000 0.215 69 A C 1.833 179.331 177.584 -0.143 0.000 1.186 69 A CA 1.169 53.119 52.037 -0.146 0.000 0.616 69 A CB -0.726 18.190 19.000 -0.140 0.000 0.823 69 A HN 0.299 nan 8.150 nan 0.000 0.442 70 H N -0.673 118.285 119.070 -0.186 0.000 2.319 70 H HA -0.140 4.416 4.556 0.001 0.000 0.297 70 H C 2.659 177.892 175.328 -0.158 0.000 1.097 70 H CA 1.782 57.764 56.048 -0.110 0.000 1.285 70 H CB -0.224 29.520 29.762 -0.030 0.000 1.368 70 H HN 0.577 nan 8.280 nan 0.000 0.495 71 S N 0.302 115.711 115.700 -0.485 0.000 2.370 71 S HA -0.210 4.261 4.470 0.001 0.000 0.226 71 S C 2.190 176.684 174.600 -0.178 0.000 1.033 71 S CA 1.652 59.378 58.200 -0.790 0.000 1.011 71 S CB -0.030 62.281 63.200 -1.481 0.000 0.852 71 S HN 0.286 nan 8.310 nan 0.000 0.457 72 Q N 0.689 120.400 119.800 -0.148 0.000 2.119 72 Q HA -0.060 4.280 4.340 0.001 0.000 0.201 72 Q C 2.210 178.235 176.000 0.041 0.000 0.972 72 Q CA 2.279 58.056 55.803 -0.044 0.000 0.847 72 Q CB -0.809 27.889 28.738 -0.067 0.000 0.903 72 Q HN 0.823 nan 8.270 nan 0.000 0.433 73 T N -2.465 112.134 114.554 0.075 0.000 2.708 73 T HA -0.179 4.171 4.350 0.001 0.000 0.266 73 T C 1.404 176.240 174.700 0.227 0.000 1.037 73 T CA 1.547 63.724 62.100 0.128 0.000 1.146 73 T CB -0.641 68.302 68.868 0.125 0.000 0.865 73 T HN 0.321 nan 8.240 nan 0.000 0.435 74 H N 1.517 120.677 119.070 0.150 0.000 2.319 74 H HA 0.114 4.670 4.556 0.001 0.000 0.299 74 H C 2.672 178.088 175.328 0.148 0.000 1.092 74 H CA 1.658 57.835 56.048 0.215 0.000 1.302 74 H CB -0.273 29.684 29.762 0.326 0.000 1.373 74 H HN 0.357 nan 8.280 nan 0.000 0.497 75 R N -0.229 120.417 120.500 0.245 0.000 2.097 75 R HA -0.143 4.197 4.340 0.001 0.000 0.236 75 R C 2.375 178.725 176.300 0.083 0.000 1.135 75 R CA 1.730 57.916 56.100 0.145 0.000 0.934 75 R CB -0.829 29.529 30.300 0.096 0.000 0.846 75 R HN 0.137 nan 8.270 nan 0.000 0.431 76 V N 1.932 121.882 119.914 0.060 0.000 2.278 76 V HA -0.317 3.803 4.120 0.001 0.000 0.251 76 V C 1.765 177.850 176.094 -0.014 0.000 1.062 76 V CA 2.112 64.421 62.300 0.015 0.000 1.038 76 V CB -0.568 31.262 31.823 0.010 0.000 0.646 76 V HN 0.339 nan 8.190 nan 0.000 0.447 77 D N 0.100 120.502 120.400 0.003 0.000 2.120 77 D HA -0.196 4.444 4.640 0.001 0.000 0.191 77 D C 2.165 178.406 176.300 -0.098 0.000 0.994 77 D CA 1.552 55.519 54.000 -0.056 0.000 0.838 77 D CB -0.651 40.140 40.800 -0.016 0.000 0.976 77 D HN 0.332 nan 8.370 nan 0.000 0.447 78 L N 0.596 121.803 121.223 -0.027 0.000 2.186 78 L HA -0.281 4.059 4.340 0.001 0.000 0.221 78 L C 2.470 179.296 176.870 -0.073 0.000 1.087 78 L CA 1.706 56.539 54.840 -0.012 0.000 0.794 78 L CB -0.839 41.274 42.059 0.091 0.000 0.893 78 L HN 0.150 nan 8.230 nan 0.000 0.442 79 G N -1.500 107.257 108.800 -0.073 0.000 2.424 79 G HA2 -0.196 3.764 3.960 0.001 0.000 0.214 79 G HA3 -0.196 3.764 3.960 0.001 0.000 0.214 79 G C 1.475 176.267 174.900 -0.179 0.000 1.202 79 G CA 1.012 46.053 45.100 -0.098 0.000 0.793 79 G HN 0.284 nan 8.290 nan 0.000 0.534 80 T N 1.817 116.234 114.554 -0.228 0.000 2.624 80 T HA -0.175 4.175 4.350 0.001 0.000 0.268 80 T C 2.406 176.810 174.700 -0.494 0.000 1.041 80 T CA 1.528 63.383 62.100 -0.407 0.000 1.159 80 T CB -0.331 68.319 68.868 -0.363 0.000 0.863 80 T HN 0.067 nan 8.240 nan 0.000 0.434 81 L N 0.859 121.878 121.223 -0.340 0.000 2.012 81 L HA -0.087 4.254 4.340 0.001 0.000 0.210 81 L C 2.610 179.483 176.870 0.005 0.000 1.073 81 L CA 1.685 56.383 54.840 -0.237 0.000 0.748 81 L CB -0.802 40.682 42.059 -0.958 0.000 0.891 81 L HN 0.164 nan 8.230 nan 0.000 0.431 82 R N -0.375 120.059 120.500 -0.110 0.000 2.113 82 R HA -0.195 4.145 4.340 0.001 0.000 0.244 82 R C 2.315 178.614 176.300 -0.001 0.000 1.142 82 R CA 1.459 57.527 56.100 -0.053 0.000 0.953 82 R CB -1.230 29.000 30.300 -0.116 0.000 0.860 82 R HN 0.546 nan 8.270 nan 0.000 0.438 83 G N 0.587 109.313 108.800 -0.123 0.000 2.514 83 G HA2 -0.291 3.669 3.960 0.001 0.000 0.217 83 G HA3 -0.291 3.669 3.960 0.001 0.000 0.217 83 G C 0.976 175.824 174.900 -0.086 0.000 1.198 83 G CA 0.990 45.992 45.100 -0.162 0.000 0.780 83 G HN 0.263 nan 8.290 nan 0.000 0.565 84 Y N -0.120 120.141 120.300 -0.064 0.000 2.256 84 Y HA -0.058 4.492 4.550 0.001 0.000 0.288 84 Y C 1.720 177.449 175.900 -0.286 0.000 1.155 84 Y CA 0.468 58.444 58.100 -0.208 0.000 1.203 84 Y CB -0.633 37.632 38.460 -0.325 0.000 0.980 84 Y HN 0.340 nan 8.280 nan 0.000 0.530 85 Y N -0.053 120.345 120.300 0.164 0.000 2.746 85 Y HA 0.215 4.765 4.550 0.001 0.000 0.312 85 Y C 0.162 176.117 175.900 0.093 0.000 1.117 85 Y CA -1.028 57.160 58.100 0.146 0.000 1.324 85 Y CB -1.201 37.384 38.460 0.209 0.000 1.173 85 Y HN 0.062 nan 8.280 nan 0.000 0.529 86 N N 3.206 121.994 118.700 0.147 0.000 2.777 86 N HA -0.249 4.492 4.740 0.001 0.000 0.290 86 N C -0.696 174.885 175.510 0.118 0.000 1.040 86 N CA 0.454 53.563 53.050 0.099 0.000 0.819 86 N CB -0.406 38.126 38.487 0.076 0.000 0.952 86 N HN 0.596 nan 8.380 nan 0.000 0.584 87 Q N -0.966 118.897 119.800 0.104 0.000 2.372 87 Q HA 0.504 4.845 4.340 0.001 0.000 0.273 87 Q C -0.359 175.681 176.000 0.067 0.000 1.078 87 Q CA -1.115 54.751 55.803 0.105 0.000 0.806 87 Q CB 1.662 30.482 28.738 0.136 0.000 1.332 87 Q HN 0.246 nan 8.270 nan 0.000 0.435 88 S N 1.257 117.008 115.700 0.085 0.000 2.576 88 S HA -0.013 4.458 4.470 0.001 0.000 0.272 88 S C 0.339 174.983 174.600 0.073 0.000 1.352 88 S CA 0.029 58.270 58.200 0.068 0.000 1.021 88 S CB 0.542 63.782 63.200 0.067 0.000 0.887 88 S HN 0.719 nan 8.310 nan 0.000 0.542 89 E N 1.147 121.378 120.200 0.052 0.000 2.418 89 E HA 0.124 4.474 4.350 0.001 0.000 0.197 89 E C 1.878 178.523 176.600 0.075 0.000 1.026 89 E CA 0.924 57.354 56.400 0.051 0.000 0.862 89 E CB -0.649 29.070 29.700 0.032 0.000 0.799 89 E HN 0.704 nan 8.360 nan 0.000 0.518 90 A N 1.525 124.392 122.820 0.078 0.000 1.840 90 A HA 0.129 4.450 4.320 0.001 0.000 0.214 90 A C 1.777 179.415 177.584 0.091 0.000 1.198 90 A CA 1.020 53.099 52.037 0.071 0.000 0.608 90 A CB -1.211 17.821 19.000 0.054 0.000 0.839 90 A HN 0.317 nan 8.150 nan 0.000 0.443 91 G N -0.676 108.200 108.800 0.126 0.000 2.760 91 G HA2 0.329 4.289 3.960 0.001 0.000 0.236 91 G HA3 0.329 4.289 3.960 0.001 0.000 0.236 91 G C 0.147 175.116 174.900 0.115 0.000 1.243 91 G CA 0.634 45.788 45.100 0.091 0.000 0.850 91 G HN 0.624 nan 8.290 nan 0.000 0.595 92 S N -0.374 115.275 115.700 -0.085 0.000 2.475 92 S HA 0.646 5.117 4.470 0.001 0.000 0.298 92 S C -0.632 173.801 174.600 -0.279 0.000 1.119 92 S CA -0.754 57.430 58.200 -0.026 0.000 1.085 92 S CB 0.778 63.954 63.200 -0.039 0.000 1.028 92 S HN 0.664 nan 8.310 nan 0.000 0.489 93 H N 0.681 119.763 119.070 0.021 0.000 2.907 93 H HA 0.659 5.215 4.556 0.001 0.000 0.361 93 H C -0.621 174.720 175.328 0.021 0.000 1.194 93 H CA -0.509 55.527 56.048 -0.019 0.000 1.152 93 H CB 1.938 31.743 29.762 0.072 0.000 1.867 93 H HN 0.533 nan 8.280 nan 0.000 0.561 94 T N 1.108 115.712 114.554 0.082 0.000 2.886 94 T HA 0.506 4.857 4.350 0.001 0.000 0.292 94 T C -1.001 173.791 174.700 0.154 0.000 1.012 94 T CA -0.692 61.460 62.100 0.087 0.000 0.982 94 T CB 1.419 70.283 68.868 -0.008 0.000 1.018 94 T HN 0.233 nan 8.240 nan 0.000 0.451 95 V N 3.307 123.315 119.914 0.156 0.000 2.540 95 V HA 0.520 4.640 4.120 0.001 0.000 0.302 95 V C -0.523 175.571 176.094 -0.000 0.000 1.035 95 V CA -0.708 61.610 62.300 0.031 0.000 0.873 95 V CB 1.854 33.674 31.823 -0.004 0.000 0.992 95 V HN 0.829 nan 8.190 nan 0.000 0.428 96 Q N 3.455 123.146 119.800 -0.181 0.000 2.394 96 Q HA 0.714 5.054 4.340 0.001 0.000 0.273 96 Q C -0.853 175.100 176.000 -0.078 0.000 1.089 96 Q CA -0.801 54.993 55.803 -0.015 0.000 0.812 96 Q CB 3.346 32.105 28.738 0.035 0.000 1.353 96 Q HN 0.657 nan 8.270 nan 0.000 0.438 97 R N 2.334 122.976 120.500 0.236 0.000 2.604 97 R HA 0.597 4.938 4.340 0.001 0.000 0.281 97 R C -1.829 174.692 176.300 0.367 0.000 1.020 97 R CA -0.560 55.718 56.100 0.296 0.000 0.899 97 R CB 1.660 32.215 30.300 0.425 0.000 1.205 97 R HN 0.587 nan 8.270 nan 0.000 0.450 98 M N 5.350 125.079 119.600 0.215 0.000 2.277 98 M HA 0.326 4.806 4.480 0.001 0.000 0.282 98 M C -2.204 174.215 176.300 0.198 0.000 1.074 98 M CA -0.613 54.723 55.300 0.060 0.000 0.954 98 M CB 1.745 34.307 32.600 -0.065 0.000 1.672 98 M HN 0.697 nan 8.290 nan 0.000 0.471 99 Y N 1.791 122.239 120.300 0.246 0.000 2.562 99 Y HA 0.958 5.508 4.550 0.001 0.000 0.345 99 Y C -0.469 175.600 175.900 0.280 0.000 1.045 99 Y CA -0.665 57.635 58.100 0.333 0.000 1.028 99 Y CB 1.367 40.099 38.460 0.454 0.000 1.297 99 Y HN 0.875 nan 8.280 nan 0.000 0.463 100 G N -0.363 108.549 108.800 0.186 0.000 2.488 100 G HA2 0.481 4.442 3.960 0.001 0.000 0.301 100 G HA3 0.481 4.442 3.960 0.001 0.000 0.301 100 G C -2.107 172.499 174.900 -0.490 0.000 1.339 100 G CA -0.855 44.260 45.100 0.025 0.000 0.803 100 G HN 0.884 nan 8.290 nan 0.000 0.482 101 c N 0.096 118.616 118.600 -0.134 0.000 2.493 101 c HA 0.822 5.393 4.570 0.001 0.000 0.326 101 c C -1.148 172.935 174.090 -0.012 0.000 1.200 101 c CA -0.613 55.636 56.329 -0.133 0.000 1.739 101 c CB 1.466 43.976 42.510 0.000 0.000 2.300 101 c HN 0.651 nan 8.230 nan 0.000 0.500 102 D N 1.400 121.747 120.400 -0.089 0.000 2.505 102 D HA 0.612 5.253 4.640 0.001 0.000 0.249 102 D C -0.593 175.615 176.300 -0.153 0.000 1.082 102 D CA 0.001 53.980 54.000 -0.035 0.000 0.839 102 D CB 1.964 42.784 40.800 0.032 0.000 1.317 102 D HN 0.471 nan 8.370 nan 0.000 0.497 103 V N -0.852 119.025 119.914 -0.062 0.000 3.040 103 V HA 0.997 5.117 4.120 0.001 0.000 0.312 103 V C 0.462 176.569 176.094 0.021 0.000 1.115 103 V CA -0.801 61.483 62.300 -0.028 0.000 0.998 103 V CB 1.677 33.507 31.823 0.012 0.000 1.042 103 V HN 0.461 nan 8.190 nan 0.000 0.433 104 G N 0.909 109.751 108.800 0.069 0.000 2.543 104 G HA2 0.430 4.391 3.960 0.001 0.000 0.290 104 G HA3 0.430 4.391 3.960 0.001 0.000 0.290 104 G C 0.752 175.765 174.900 0.188 0.000 1.310 104 G CA 0.081 45.234 45.100 0.088 0.000 1.025 104 G HN 1.063 nan 8.290 nan 0.000 0.502 105 S N 0.217 116.010 115.700 0.156 0.000 2.440 105 S HA -0.142 4.329 4.470 0.001 0.000 0.240 105 S C 1.551 176.330 174.600 0.299 0.000 1.014 105 S CA 1.625 59.956 58.200 0.218 0.000 0.980 105 S CB -0.164 63.104 63.200 0.113 0.000 0.775 105 S HN 0.778 nan 8.310 nan 0.000 0.499 106 D N -1.353 119.186 120.400 0.233 0.000 2.358 106 D HA -0.018 4.622 4.640 0.001 0.000 0.224 106 D C -0.268 176.221 176.300 0.315 0.000 1.123 106 D CA -0.389 53.714 54.000 0.172 0.000 0.833 106 D CB -0.646 40.212 40.800 0.095 0.000 0.946 106 D HN 0.342 nan 8.370 nan 0.000 0.505 107 W N 0.852 122.186 121.300 0.057 0.000 3.904 107 W HA -0.265 4.396 4.660 0.001 0.000 0.312 107 W C 0.221 176.771 176.519 0.051 0.000 1.159 107 W CA -0.341 57.035 57.345 0.052 0.000 0.704 107 W CB -2.443 27.024 29.460 0.013 0.000 2.209 107 W HN 0.100 nan 8.180 nan 0.000 1.468 108 R N -0.266 120.384 120.500 0.251 0.000 2.549 108 R HA 0.488 4.828 4.340 0.001 0.000 0.267 108 R C 0.325 176.735 176.300 0.183 0.000 1.045 108 R CA -1.106 55.111 56.100 0.196 0.000 1.115 108 R CB 0.417 30.811 30.300 0.156 0.000 1.121 108 R HN -0.118 nan 8.270 nan 0.000 0.543 109 F N 1.458 121.444 119.950 0.059 0.000 2.529 109 F HA 0.025 4.552 4.527 0.001 0.000 0.365 109 F C 0.443 176.272 175.800 0.048 0.000 1.102 109 F CA 0.399 58.425 58.000 0.042 0.000 1.271 109 F CB 0.458 39.471 39.000 0.021 0.000 1.120 109 F HN 0.341 nan 8.300 nan 0.000 0.579 110 L N 4.326 125.149 121.223 -0.666 0.000 2.614 110 L HA 0.337 4.677 4.340 0.001 0.000 0.185 110 L C -0.079 176.468 176.870 -0.538 0.000 1.098 110 L CA -0.215 54.401 54.840 -0.372 0.000 0.852 110 L CB 0.136 42.072 42.059 -0.206 0.000 1.213 110 L HN 0.647 nan 8.230 nan 0.000 0.491 111 R N -0.615 119.374 120.500 -0.851 0.000 2.716 111 R HA 0.658 4.999 4.340 0.001 0.000 0.271 111 R C -1.138 174.963 176.300 -0.331 0.000 1.028 111 R CA -0.681 55.183 56.100 -0.392 0.000 0.883 111 R CB 1.322 31.620 30.300 -0.003 0.000 1.250 111 R HN -0.057 nan 8.270 nan 0.000 0.465 112 G N 0.535 109.396 108.800 0.103 0.000 2.533 112 G HA2 0.744 4.705 3.960 0.001 0.000 0.304 112 G HA3 0.744 4.705 3.960 0.001 0.000 0.304 112 G C -1.757 173.228 174.900 0.143 0.000 1.263 112 G CA -0.955 44.155 45.100 0.016 0.000 0.964 112 G HN 0.629 nan 8.290 nan 0.000 0.479 113 Y N -1.187 119.242 120.300 0.215 0.000 2.558 113 Y HA 0.719 5.270 4.550 0.001 0.000 0.333 113 Y C -1.094 175.023 175.900 0.362 0.000 1.125 113 Y CA -1.450 56.786 58.100 0.225 0.000 1.039 113 Y CB 1.809 40.367 38.460 0.163 0.000 1.331 113 Y HN 0.724 nan 8.280 nan 0.000 0.456 114 H N 2.446 121.759 119.070 0.404 0.000 3.275 114 H HA 0.387 4.943 4.556 0.001 0.000 0.326 114 H C -1.919 173.690 175.328 0.468 0.000 1.096 114 H CA -0.373 55.941 56.048 0.442 0.000 1.579 114 H CB 1.421 31.375 29.762 0.321 0.000 1.834 114 H HN 1.027 nan 8.280 nan 0.000 0.510 115 Q N 3.604 123.504 119.800 0.167 0.000 2.345 115 Q HA 0.332 4.672 4.340 0.001 0.000 0.268 115 Q C -1.534 174.604 176.000 0.230 0.000 1.054 115 Q CA -1.079 54.869 55.803 0.241 0.000 0.835 115 Q CB 3.284 32.158 28.738 0.227 0.000 1.339 115 Q HN 0.519 nan 8.270 nan 0.000 0.447 116 Y N 0.190 120.614 120.300 0.206 0.000 2.442 116 Y HA 0.701 5.251 4.550 0.001 0.000 0.344 116 Y C -1.605 174.441 175.900 0.244 0.000 0.976 116 Y CA -0.621 57.609 58.100 0.216 0.000 1.040 116 Y CB 1.757 40.387 38.460 0.283 0.000 1.228 116 Y HN 0.735 nan 8.280 nan 0.000 0.451 117 A N 4.347 127.118 122.820 -0.081 0.000 2.498 117 A HA 0.690 5.010 4.320 0.001 0.000 0.298 117 A C -2.628 174.957 177.584 0.002 0.000 1.075 117 A CA -0.601 51.487 52.037 0.085 0.000 0.714 117 A CB 1.345 20.393 19.000 0.080 0.000 1.299 117 A HN 0.702 nan 8.150 nan 0.000 0.407 118 Y N 0.924 121.225 120.300 0.000 0.000 2.406 118 Y HA 0.466 5.017 4.550 0.001 0.000 0.340 118 Y C -0.364 175.517 175.900 -0.032 0.000 0.975 118 Y CA -0.935 57.131 58.100 -0.056 0.000 1.056 118 Y CB 1.422 39.841 38.460 -0.068 0.000 1.210 118 Y HN 0.879 nan 8.280 nan 0.000 0.448 119 D N 4.415 124.515 120.400 -0.499 0.000 2.708 119 D HA -0.176 4.464 4.640 0.001 0.000 0.236 119 D C 1.160 177.344 176.300 -0.194 0.000 1.146 119 D CA 2.056 55.795 54.000 -0.436 0.000 0.662 119 D CB -1.150 39.273 40.800 -0.629 0.000 1.059 119 D HN 1.316 nan 8.370 nan 0.000 0.428 120 G N -0.846 107.894 108.800 -0.101 0.000 2.162 120 G HA2 -0.364 3.596 3.960 0.001 0.000 0.260 120 G HA3 -0.364 3.596 3.960 0.001 0.000 0.260 120 G C 0.301 175.199 174.900 -0.004 0.000 0.976 120 G CA 0.884 45.958 45.100 -0.042 0.000 0.655 120 G HN 0.516 nan 8.290 nan 0.000 0.533 121 K N 0.257 120.668 120.400 0.019 0.000 2.385 121 K HA 0.406 4.726 4.320 0.001 0.000 0.248 121 K C -1.003 175.684 176.600 0.145 0.000 0.955 121 K CA -1.141 55.187 56.287 0.069 0.000 0.816 121 K CB 1.325 33.861 32.500 0.061 0.000 1.250 121 K HN 0.011 nan 8.250 nan 0.000 0.434 122 D N 1.658 122.146 120.400 0.146 0.000 2.487 122 D HA -0.085 4.556 4.640 0.001 0.000 0.243 122 D C 0.120 176.579 176.300 0.265 0.000 1.154 122 D CA 0.710 54.826 54.000 0.193 0.000 0.876 122 D CB 0.406 41.291 40.800 0.142 0.000 1.161 122 D HN 0.496 nan 8.370 nan 0.000 0.478 123 Y N 3.011 123.441 120.300 0.218 0.000 2.472 123 Y HA 0.360 4.910 4.550 0.001 0.000 0.288 123 Y C 0.308 176.296 175.900 0.146 0.000 1.154 123 Y CA 0.146 58.384 58.100 0.230 0.000 1.238 123 Y CB 0.792 39.479 38.460 0.379 0.000 1.287 123 Y HN 0.424 nan 8.280 nan 0.000 0.524 124 I N 0.576 121.315 120.570 0.281 0.000 2.753 124 I HA 0.579 4.749 4.170 0.001 0.000 0.291 124 I C -1.942 174.442 176.117 0.446 0.000 1.425 124 I CA -0.752 60.656 61.300 0.180 0.000 1.039 124 I CB 1.672 39.617 38.000 -0.090 0.000 1.349 124 I HN 0.097 nan 8.210 nan 0.000 0.430 125 A N 6.152 129.270 122.820 0.498 0.000 2.498 125 A HA 0.777 5.098 4.320 0.001 0.000 0.298 125 A C -1.962 175.936 177.584 0.523 0.000 1.075 125 A CA -0.560 51.801 52.037 0.540 0.000 0.714 125 A CB 1.880 21.076 19.000 0.328 0.000 1.299 125 A HN 0.639 nan 8.150 nan 0.000 0.407 126 L N 1.326 122.721 121.223 0.286 0.000 2.292 126 L HA 0.420 4.760 4.340 0.001 0.000 0.284 126 L C 0.401 177.230 176.870 -0.068 0.000 1.065 126 L CA 0.047 54.723 54.840 -0.273 0.000 0.806 126 L CB 0.557 42.382 42.059 -0.390 0.000 1.175 126 L HN 0.731 nan 8.230 nan 0.000 0.431 127 K N 2.631 122.954 120.400 -0.127 0.000 2.187 127 K HA -0.003 4.318 4.320 0.001 0.000 0.247 127 K C 0.789 177.392 176.600 0.005 0.000 1.019 127 K CA -0.071 56.202 56.287 -0.024 0.000 0.893 127 K CB 0.562 33.044 32.500 -0.029 0.000 1.025 127 K HN 0.647 nan 8.250 nan 0.000 0.500 128 E N 1.659 121.887 120.200 0.046 0.000 2.097 128 E HA -0.236 4.114 4.350 0.001 0.000 0.196 128 E C 0.988 177.632 176.600 0.073 0.000 1.000 128 E CA 2.126 58.575 56.400 0.081 0.000 0.804 128 E CB -0.161 29.582 29.700 0.071 0.000 0.740 128 E HN 0.628 nan 8.360 nan 0.000 0.454 129 D N 0.716 121.133 120.400 0.028 0.000 2.390 129 D HA -0.174 4.467 4.640 0.001 0.000 0.235 129 D C 0.509 176.796 176.300 -0.021 0.000 1.040 129 D CA 0.293 54.301 54.000 0.012 0.000 0.923 129 D CB -0.699 40.096 40.800 -0.008 0.000 0.886 129 D HN 0.443 nan 8.370 nan 0.000 0.532 130 L N -1.540 119.665 121.223 -0.030 0.000 3.829 130 L HA -0.314 4.027 4.340 0.001 0.000 0.440 130 L C 1.337 178.117 176.870 -0.150 0.000 1.192 130 L CA 0.547 55.337 54.840 -0.083 0.000 0.848 130 L CB -1.395 40.651 42.059 -0.022 0.000 1.744 130 L HN 0.253 nan 8.230 nan 0.000 0.920 131 R N -1.332 119.051 120.500 -0.193 0.000 2.871 131 R HA 0.232 4.572 4.340 0.001 0.000 0.176 131 R C 0.464 176.612 176.300 -0.253 0.000 0.830 131 R CA 0.925 56.922 56.100 -0.172 0.000 1.160 131 R CB 0.476 30.729 30.300 -0.080 0.000 1.614 131 R HN 0.180 nan 8.270 nan 0.000 0.596 132 S N -0.418 115.131 115.700 -0.251 0.000 2.654 132 S HA 0.511 4.982 4.470 0.001 0.000 0.283 132 S C -1.350 173.049 174.600 -0.335 0.000 1.180 132 S CA -0.462 57.622 58.200 -0.193 0.000 1.021 132 S CB 0.823 63.989 63.200 -0.056 0.000 1.018 132 S HN 0.259 nan 8.310 nan 0.000 0.532 133 W N 0.481 121.809 121.300 0.047 0.000 2.632 133 W HA 0.419 5.079 4.660 0.001 0.000 0.328 133 W C -0.348 176.181 176.519 0.017 0.000 1.044 133 W CA -0.614 56.765 57.345 0.058 0.000 1.225 133 W CB 1.480 30.969 29.460 0.048 0.000 1.396 133 W HN 0.351 nan 8.180 nan 0.000 0.499 134 T N 3.050 117.790 114.554 0.309 0.000 2.853 134 T HA 0.507 4.858 4.350 0.001 0.000 0.317 134 T C -0.023 174.742 174.700 0.107 0.000 1.059 134 T CA -0.441 61.756 62.100 0.162 0.000 0.954 134 T CB 0.405 69.353 68.868 0.132 0.000 0.994 134 T HN 0.469 nan 8.240 nan 0.000 0.479 135 A N 2.581 125.409 122.820 0.014 0.000 2.302 135 A HA 0.694 5.014 4.320 0.001 0.000 0.295 135 A C 1.479 179.006 177.584 -0.096 0.000 1.235 135 A CA -0.419 51.551 52.037 -0.112 0.000 0.876 135 A CB 0.144 19.041 19.000 -0.171 0.000 1.133 135 A HN 0.938 nan 8.150 nan 0.000 0.533 136 A N 2.782 125.527 122.820 -0.125 0.000 1.858 136 A HA 0.119 4.440 4.320 0.001 0.000 0.216 136 A C 0.985 178.542 177.584 -0.044 0.000 1.190 136 A CA 2.049 54.057 52.037 -0.048 0.000 0.617 136 A CB -0.401 18.598 19.000 -0.001 0.000 0.827 136 A HN 0.917 nan 8.150 nan 0.000 0.443 137 D N -4.475 115.868 120.400 -0.095 0.000 2.904 137 D HA 0.376 5.017 4.640 0.001 0.000 0.290 137 D C 0.559 176.786 176.300 -0.122 0.000 1.180 137 D CA -0.430 53.538 54.000 -0.054 0.000 1.065 137 D CB -0.051 40.775 40.800 0.043 0.000 1.386 137 D HN -0.084 nan 8.370 nan 0.000 0.599 138 M N 0.215 119.752 119.600 -0.104 0.000 2.213 138 M HA 0.150 4.631 4.480 0.001 0.000 0.263 138 M C 1.733 177.885 176.300 -0.247 0.000 1.062 138 M CA 2.040 57.254 55.300 -0.143 0.000 1.105 138 M CB -0.813 31.717 32.600 -0.116 0.000 1.385 138 M HN 0.565 nan 8.290 nan 0.000 0.417 139 A N -0.303 122.334 122.820 -0.305 0.000 1.845 139 A HA 0.014 4.335 4.320 0.001 0.000 0.215 139 A C 2.370 179.650 177.584 -0.507 0.000 1.195 139 A CA 2.074 53.831 52.037 -0.468 0.000 0.616 139 A CB -1.554 17.186 19.000 -0.432 0.000 0.832 139 A HN 0.584 nan 8.150 nan 0.000 0.443 140 A N -1.184 121.260 122.820 -0.626 0.000 1.986 140 A HA -0.259 4.061 4.320 0.001 0.000 0.220 140 A C 2.094 179.364 177.584 -0.525 0.000 1.171 140 A CA 1.886 53.369 52.037 -0.923 0.000 0.640 140 A CB -0.573 17.823 19.000 -1.006 0.000 0.811 140 A HN 0.556 nan 8.150 nan 0.000 0.451 141 Q N -0.683 118.913 119.800 -0.340 0.000 2.077 141 Q HA -0.178 4.162 4.340 0.001 0.000 0.206 141 Q C 2.266 178.234 176.000 -0.053 0.000 0.989 141 Q CA 2.203 57.907 55.803 -0.165 0.000 0.853 141 Q CB -1.134 27.576 28.738 -0.047 0.000 0.907 141 Q HN 0.687 nan 8.270 nan 0.000 0.418 142 T N 0.848 115.282 114.554 -0.200 0.000 2.665 142 T HA -0.155 4.196 4.350 0.001 0.000 0.268 142 T C 1.905 176.461 174.700 -0.241 0.000 1.035 142 T CA 2.025 63.994 62.100 -0.218 0.000 1.151 142 T CB -0.360 68.240 68.868 -0.447 0.000 0.862 142 T HN 0.379 nan 8.240 nan 0.000 0.438 143 T N 1.996 116.303 114.554 -0.412 0.000 2.746 143 T HA -0.097 4.254 4.350 0.001 0.000 0.267 143 T C 1.912 176.204 174.700 -0.680 0.000 1.039 143 T CA 1.490 63.234 62.100 -0.594 0.000 1.142 143 T CB -0.222 68.199 68.868 -0.744 0.000 0.866 143 T HN 0.643 nan 8.240 nan 0.000 0.444 144 K N 0.386 120.433 120.400 -0.588 0.000 2.504 144 K HA -0.037 4.283 4.320 0.001 0.000 0.195 144 K C 1.751 178.117 176.600 -0.389 0.000 1.036 144 K CA 1.030 56.972 56.287 -0.575 0.000 0.984 144 K CB -0.165 32.060 32.500 -0.458 0.000 0.788 144 K HN 0.410 nan 8.250 nan 0.000 0.488 145 H N 1.849 120.792 119.070 -0.213 0.000 2.415 145 H HA 0.010 4.566 4.556 0.001 0.000 0.297 145 H C 1.658 176.932 175.328 -0.091 0.000 1.048 145 H CA 1.599 57.574 56.048 -0.120 0.000 1.365 145 H CB 0.370 30.062 29.762 -0.116 0.000 1.421 145 H HN 0.447 nan 8.280 nan 0.000 0.533 146 K N -0.232 120.176 120.400 0.013 0.000 2.186 146 K HA -0.081 4.239 4.320 0.001 0.000 0.202 146 K C 1.682 178.346 176.600 0.106 0.000 1.052 146 K CA 0.620 56.931 56.287 0.040 0.000 0.965 146 K CB -0.237 32.288 32.500 0.042 0.000 0.746 146 K HN 0.046 nan 8.250 nan 0.000 0.457 147 W N 2.721 123.864 121.300 -0.261 0.000 2.465 147 W HA 0.044 4.704 4.660 0.001 0.000 0.268 147 W C 1.426 177.827 176.519 -0.197 0.000 1.242 147 W CA 0.557 57.706 57.345 -0.326 0.000 1.248 147 W CB -0.008 29.041 29.460 -0.685 0.000 1.118 147 W HN 0.260 nan 8.180 nan 0.000 0.587 148 E N -0.945 119.274 120.200 0.031 0.000 2.190 148 E HA 0.018 4.369 4.350 0.001 0.000 0.191 148 E C 2.278 178.790 176.600 -0.146 0.000 0.978 148 E CA 0.756 57.179 56.400 0.040 0.000 0.839 148 E CB -0.172 29.559 29.700 0.052 0.000 0.787 148 E HN 0.088 nan 8.360 nan 0.000 0.473 149 A N 1.474 124.211 122.820 -0.138 0.000 1.930 149 A HA -0.008 4.313 4.320 0.001 0.000 0.217 149 A C 2.227 179.557 177.584 -0.423 0.000 1.175 149 A CA 1.503 53.402 52.037 -0.230 0.000 0.627 149 A CB -0.277 18.672 19.000 -0.086 0.000 0.815 149 A HN 0.229 nan 8.150 nan 0.000 0.443 150 A N -1.547 121.125 122.820 -0.246 0.000 2.278 150 A HA 0.263 4.583 4.320 0.001 0.000 0.212 150 A C 0.451 177.984 177.584 -0.084 0.000 1.213 150 A CA 0.231 52.174 52.037 -0.157 0.000 0.840 150 A CB -0.646 18.306 19.000 -0.080 0.000 0.866 150 A HN 0.602 nan 8.150 nan 0.000 0.489 151 H N -1.484 117.606 119.070 0.032 0.000 2.626 151 H HA -0.139 4.418 4.556 0.001 0.000 0.317 151 H C 1.195 176.527 175.328 0.006 0.000 1.140 151 H CA 0.605 56.677 56.048 0.040 0.000 1.134 151 H CB -2.095 27.674 29.762 0.012 0.000 1.486 151 H HN 0.291 nan 8.280 nan 0.000 0.417 152 V N 0.049 119.995 119.914 0.055 0.000 2.343 152 V HA -0.282 3.838 4.120 0.001 0.000 0.247 152 V C 2.679 178.797 176.094 0.039 0.000 1.051 152 V CA 2.103 64.358 62.300 -0.076 0.000 1.036 152 V CB -0.643 30.968 31.823 -0.353 0.000 0.654 152 V HN 0.734 nan 8.190 nan 0.000 0.451 153 A N -0.002 122.961 122.820 0.238 0.000 1.892 153 A HA -0.276 4.045 4.320 0.001 0.000 0.218 153 A C 2.106 179.677 177.584 -0.021 0.000 1.188 153 A CA 2.157 54.229 52.037 0.058 0.000 0.631 153 A CB -0.557 18.424 19.000 -0.032 0.000 0.822 153 A HN 0.541 nan 8.150 nan 0.000 0.447 154 E N 0.109 120.325 120.200 0.027 0.000 2.085 154 E HA -0.212 4.138 4.350 0.001 0.000 0.194 154 E C 2.237 178.817 176.600 -0.033 0.000 0.994 154 E CA 1.750 58.146 56.400 -0.006 0.000 0.801 154 E CB -0.367 29.340 29.700 0.013 0.000 0.743 154 E HN 0.787 nan 8.360 nan 0.000 0.453 155 Q N -0.141 119.634 119.800 -0.042 0.000 2.084 155 Q HA -0.083 4.257 4.340 0.001 0.000 0.202 155 Q C 2.327 178.277 176.000 -0.085 0.000 0.978 155 Q CA 1.003 56.761 55.803 -0.075 0.000 0.844 155 Q CB -0.184 28.483 28.738 -0.118 0.000 0.898 155 Q HN 0.293 nan 8.270 nan 0.000 0.426 156 L N 0.338 121.486 121.223 -0.124 0.000 2.046 156 L HA -0.193 4.148 4.340 0.001 0.000 0.208 156 L C 2.718 179.576 176.870 -0.020 0.000 1.077 156 L CA 1.154 55.917 54.840 -0.128 0.000 0.747 156 L CB -0.446 41.475 42.059 -0.229 0.000 0.896 156 L HN 0.238 nan 8.230 nan 0.000 0.432 157 R N 0.449 120.921 120.500 -0.046 0.000 2.080 157 R HA -0.209 4.131 4.340 0.001 0.000 0.236 157 R C 2.380 178.658 176.300 -0.038 0.000 1.137 157 R CA 1.610 57.683 56.100 -0.045 0.000 0.943 157 R CB -0.327 29.931 30.300 -0.071 0.000 0.846 157 R HN 0.315 nan 8.270 nan 0.000 0.431 158 A N 0.446 123.250 122.820 -0.027 0.000 1.915 158 A HA -0.291 4.030 4.320 0.001 0.000 0.220 158 A C 2.065 179.664 177.584 0.025 0.000 1.198 158 A CA 1.894 53.922 52.037 -0.015 0.000 0.647 158 A CB -1.133 17.864 19.000 -0.004 0.000 0.825 158 A HN 0.693 nan 8.150 nan 0.000 0.456 159 Y N 0.206 120.470 120.300 -0.061 0.000 2.092 159 Y HA -0.128 4.423 4.550 0.001 0.000 0.282 159 Y C 2.085 177.999 175.900 0.022 0.000 1.126 159 Y CA 1.838 59.921 58.100 -0.029 0.000 1.111 159 Y CB -0.615 37.792 38.460 -0.088 0.000 0.987 159 Y HN 0.210 nan 8.280 nan 0.000 0.489 160 L N 0.406 121.588 121.223 -0.068 0.000 1.978 160 L HA -0.313 4.028 4.340 0.001 0.000 0.218 160 L C 2.633 179.497 176.870 -0.009 0.000 1.075 160 L CA 2.336 57.124 54.840 -0.087 0.000 0.767 160 L CB -0.727 41.393 42.059 0.101 0.000 0.890 160 L HN 0.387 nan 8.230 nan 0.000 0.434 161 E N -0.656 119.510 120.200 -0.057 0.000 2.208 161 E HA -0.110 4.241 4.350 0.001 0.000 0.193 161 E C 1.848 178.352 176.600 -0.159 0.000 0.988 161 E CA 0.894 57.124 56.400 -0.282 0.000 0.828 161 E CB 0.086 29.418 29.700 -0.612 0.000 0.763 161 E HN 0.480 nan 8.360 nan 0.000 0.478 162 G N -0.330 108.400 108.800 -0.117 0.000 2.682 162 G HA2 -0.103 3.858 3.960 0.001 0.000 0.221 162 G HA3 -0.103 3.858 3.960 0.001 0.000 0.221 162 G C 1.448 176.334 174.900 -0.024 0.000 1.386 162 G CA 0.758 45.821 45.100 -0.061 0.000 0.909 162 G HN 0.214 nan 8.290 nan 0.000 0.558 163 T N 0.614 115.155 114.554 -0.021 0.000 2.622 163 T HA -0.261 4.089 4.350 0.001 0.000 0.266 163 T C 2.357 177.113 174.700 0.092 0.000 1.047 163 T CA 1.608 63.778 62.100 0.115 0.000 1.159 163 T CB -0.916 68.060 68.868 0.180 0.000 0.863 163 T HN 0.408 nan 8.240 nan 0.000 0.422 164 c N 2.439 120.822 118.600 -0.362 0.000 2.396 164 c HA -0.122 4.449 4.570 0.001 0.000 0.277 164 c C 2.884 177.012 174.090 0.063 0.000 1.231 164 c CA 1.337 57.533 56.329 -0.221 0.000 1.775 164 c CB -1.517 40.673 42.510 -0.532 0.000 2.036 164 c HN 0.535 nan 8.230 nan 0.000 0.484 165 V N -0.215 119.726 119.914 0.045 0.000 2.379 165 V HA -0.117 4.004 4.120 0.001 0.000 0.245 165 V C 2.289 178.419 176.094 0.060 0.000 1.044 165 V CA 2.240 64.591 62.300 0.086 0.000 1.036 165 V CB -1.188 30.718 31.823 0.138 0.000 0.664 165 V HN 0.628 nan 8.190 nan 0.000 0.453 166 E N 0.002 120.233 120.200 0.051 0.000 2.012 166 E HA -0.228 4.122 4.350 0.001 0.000 0.197 166 E C 1.911 178.424 176.600 -0.145 0.000 1.007 166 E CA 2.039 58.403 56.400 -0.060 0.000 0.816 166 E CB -0.412 29.216 29.700 -0.119 0.000 0.762 166 E HN 0.752 nan 8.360 nan 0.000 0.451 167 W N 1.109 122.333 121.300 -0.127 0.000 2.364 167 W HA -0.148 4.513 4.660 0.001 0.000 0.281 167 W C 2.228 178.522 176.519 -0.376 0.000 1.219 167 W CA 0.364 57.520 57.345 -0.316 0.000 1.220 167 W CB -0.514 28.860 29.460 -0.143 0.000 1.127 167 W HN 0.151 nan 8.180 nan 0.000 0.556 168 L N 2.015 123.304 121.223 0.110 0.000 1.976 168 L HA -0.184 4.156 4.340 0.001 0.000 0.209 168 L C 2.611 179.386 176.870 -0.159 0.000 1.071 168 L CA 2.385 57.270 54.840 0.076 0.000 0.746 168 L CB -1.163 40.918 42.059 0.038 0.000 0.890 168 L HN 0.139 nan 8.230 nan 0.000 0.432 169 R N -0.605 119.771 120.500 -0.206 0.000 2.193 169 R HA -0.170 4.171 4.340 0.001 0.000 0.229 169 R C 2.320 178.523 176.300 -0.162 0.000 1.110 169 R CA 1.395 57.324 56.100 -0.284 0.000 0.988 169 R CB -0.806 29.524 30.300 0.050 0.000 0.871 169 R HN 0.433 nan 8.270 nan 0.000 0.458 170 R N 0.383 120.743 120.500 -0.235 0.000 2.066 170 R HA -0.144 4.197 4.340 0.001 0.000 0.232 170 R C 1.339 177.512 176.300 -0.211 0.000 1.131 170 R CA 1.477 57.407 56.100 -0.282 0.000 0.955 170 R CB -0.290 29.692 30.300 -0.530 0.000 0.851 170 R HN 0.257 nan 8.270 nan 0.000 0.432 171 Y N 0.982 121.208 120.300 -0.124 0.000 2.200 171 Y HA -0.107 4.444 4.550 0.001 0.000 0.290 171 Y C 2.147 177.710 175.900 -0.563 0.000 1.137 171 Y CA 0.926 58.861 58.100 -0.275 0.000 1.163 171 Y CB -0.481 37.803 38.460 -0.294 0.000 0.988 171 Y HN 0.028 nan 8.280 nan 0.000 0.518 172 L N -0.247 120.745 121.223 -0.384 0.000 2.191 172 L HA -0.211 4.130 4.340 0.001 0.000 0.212 172 L C 2.367 179.101 176.870 -0.227 0.000 1.103 172 L CA 1.622 56.154 54.840 -0.513 0.000 0.769 172 L CB -0.342 41.132 42.059 -0.975 0.000 0.908 172 L HN 0.173 nan 8.230 nan 0.000 0.438 173 E N 0.591 120.747 120.200 -0.073 0.000 2.112 173 E HA -0.137 4.214 4.350 0.001 0.000 0.190 173 E C 1.740 178.331 176.600 -0.016 0.000 0.979 173 E CA 1.329 57.763 56.400 0.057 0.000 0.814 173 E CB 0.013 29.762 29.700 0.082 0.000 0.762 173 E HN 0.477 nan 8.360 nan 0.000 0.460 174 N N -0.879 117.791 118.700 -0.050 0.000 2.333 174 N HA -0.007 4.733 4.740 0.001 0.000 0.178 174 N C 1.197 176.678 175.510 -0.048 0.000 1.018 174 N CA 0.716 53.779 53.050 0.021 0.000 0.882 174 N CB 0.093 38.675 38.487 0.160 0.000 0.984 174 N HN 0.149 nan 8.380 nan 0.000 0.434 175 G N 1.900 110.470 108.800 -0.384 0.000 3.440 175 G HA2 -0.044 3.917 3.960 0.001 0.000 0.263 175 G HA3 -0.044 3.917 3.960 0.001 0.000 0.263 175 G C 1.069 175.775 174.900 -0.323 0.000 1.236 175 G CA -0.345 44.371 45.100 -0.640 0.000 0.927 175 G HN 0.313 nan 8.290 nan 0.000 0.530 176 K N 0.063 120.372 120.400 -0.152 0.000 2.366 176 K HA -0.161 4.160 4.320 0.001 0.000 0.202 176 K C 1.355 177.941 176.600 -0.022 0.000 1.045 176 K CA 1.513 57.768 56.287 -0.054 0.000 0.934 176 K CB 0.059 32.560 32.500 0.003 0.000 0.746 176 K HN 0.245 nan 8.250 nan 0.000 0.470 177 E N 0.516 120.702 120.200 -0.024 0.000 2.127 177 E HA 0.011 4.361 4.350 0.001 0.000 0.191 177 E C 1.731 178.329 176.600 -0.003 0.000 0.964 177 E CA 1.265 57.671 56.400 0.010 0.000 0.832 177 E CB 0.018 29.738 29.700 0.033 0.000 0.790 177 E HN 0.287 nan 8.360 nan 0.000 0.465 178 T N 1.068 115.604 114.554 -0.029 0.000 2.739 178 T HA 0.043 4.394 4.350 0.001 0.000 0.246 178 T C 1.903 176.553 174.700 -0.083 0.000 1.058 178 T CA 0.673 62.747 62.100 -0.044 0.000 1.184 178 T CB -0.440 68.467 68.868 0.066 0.000 0.887 178 T HN -0.008 nan 8.240 nan 0.000 0.408 179 L N 0.857 122.004 121.223 -0.127 0.000 2.187 179 L HA -0.067 4.274 4.340 0.001 0.000 0.213 179 L C 2.492 179.417 176.870 0.092 0.000 1.100 179 L CA 1.336 56.149 54.840 -0.044 0.000 0.765 179 L CB -0.455 41.425 42.059 -0.299 0.000 0.904 179 L HN 0.304 nan 8.230 nan 0.000 0.437 180 Q N 0.116 119.940 119.800 0.040 0.000 2.219 180 Q HA 0.064 4.405 4.340 0.001 0.000 0.209 180 Q C 1.104 177.197 176.000 0.154 0.000 0.854 180 Q CA -0.320 55.560 55.803 0.128 0.000 0.960 180 Q CB 0.511 29.297 28.738 0.080 0.000 1.116 180 Q HN 0.482 nan 8.270 nan 0.000 0.500 181 R N -0.769 119.813 120.500 0.137 0.000 2.900 181 R HA 0.340 4.681 4.340 0.001 0.000 0.198 181 R C -0.307 176.133 176.300 0.234 0.000 1.053 181 R CA 0.266 56.450 56.100 0.140 0.000 1.132 181 R CB -0.017 30.329 30.300 0.078 0.000 1.041 181 R HN -0.089 nan 8.270 nan 0.000 0.499 182 T N 0.474 115.181 114.554 0.254 0.000 3.952 182 T HA 0.100 4.450 4.350 0.001 0.000 0.221 182 T C -1.881 173.005 174.700 0.310 0.000 0.568 182 T CA -0.647 61.654 62.100 0.335 0.000 0.883 182 T CB -0.192 68.821 68.868 0.243 0.000 1.313 182 T HN 0.664 nan 8.240 nan 0.000 0.492 183 D N 2.326 122.941 120.400 0.359 0.000 2.361 183 D HA 0.640 5.280 4.640 0.001 0.000 0.239 183 D C 0.518 176.986 176.300 0.281 0.000 1.200 183 D CA 0.006 54.171 54.000 0.275 0.000 0.915 183 D CB 0.897 41.852 40.800 0.258 0.000 1.170 183 D HN 0.762 nan 8.370 nan 0.000 0.444 184 A N 0.840 123.773 122.820 0.188 0.000 2.355 184 A HA 0.617 4.937 4.320 0.001 0.000 0.324 184 A C -2.572 175.068 177.584 0.094 0.000 1.117 184 A CA -1.556 50.553 52.037 0.120 0.000 0.785 184 A CB 1.263 20.334 19.000 0.119 0.000 1.254 184 A HN 0.381 nan 8.150 nan 0.000 0.453 185 P HA 0.103 nan 4.420 nan 0.000 0.265 185 P C -0.805 176.559 177.300 0.107 0.000 1.222 185 P CA 0.022 63.157 63.100 0.058 0.000 0.767 185 P CB 0.447 32.045 31.700 -0.171 0.000 0.801 186 K N 2.794 123.297 120.400 0.172 0.000 2.480 186 K HA 0.120 4.440 4.320 0.001 0.000 0.241 186 K C 0.828 177.559 176.600 0.219 0.000 1.261 186 K CA 0.063 56.447 56.287 0.161 0.000 1.193 186 K CB -0.985 31.604 32.500 0.149 0.000 1.598 186 K HN 0.479 nan 8.250 nan 0.000 0.278 187 T N 0.019 114.674 114.554 0.170 0.000 2.903 187 T HA 0.154 4.505 4.350 0.001 0.000 0.314 187 T C 0.187 175.047 174.700 0.266 0.000 1.078 187 T CA -0.130 62.076 62.100 0.177 0.000 1.114 187 T CB 0.260 69.172 68.868 0.074 0.000 0.987 187 T HN 0.730 nan 8.240 nan 0.000 0.548 188 H N 0.094 119.296 119.070 0.219 0.000 3.037 188 H HA 0.610 5.167 4.556 0.001 0.000 0.336 188 H C -1.134 174.404 175.328 0.350 0.000 1.323 188 H CA -1.223 54.959 56.048 0.223 0.000 1.159 188 H CB 1.138 30.996 29.762 0.160 0.000 1.882 188 H HN 0.846 nan 8.280 nan 0.000 0.535 189 M N 1.673 121.510 119.600 0.395 0.000 2.777 189 M HA 0.677 5.158 4.480 0.001 0.000 0.307 189 M C -1.213 175.439 176.300 0.587 0.000 1.228 189 M CA -0.446 55.116 55.300 0.438 0.000 0.871 189 M CB 2.511 35.392 32.600 0.468 0.000 1.721 189 M HN 1.038 nan 8.290 nan 0.000 0.487 190 T N -1.425 113.422 114.554 0.489 0.000 2.923 190 T HA 0.438 4.789 4.350 0.001 0.000 0.311 190 T C -0.174 174.621 174.700 0.157 0.000 1.183 190 T CA -0.948 61.423 62.100 0.451 0.000 1.020 190 T CB 1.060 70.203 68.868 0.459 0.000 1.165 190 T HN 0.857 nan 8.240 nan 0.000 0.482 191 H N 1.339 120.356 119.070 -0.088 0.000 2.681 191 H HA 0.430 4.986 4.556 0.001 0.000 0.206 191 H C -0.588 174.770 175.328 0.049 0.000 1.531 191 H CA 0.381 56.174 56.048 -0.425 0.000 1.575 191 H CB -0.296 29.128 29.762 -0.562 0.000 1.559 191 H HN 0.950 nan 8.280 nan 0.000 0.804 192 H N -1.894 116.786 119.070 -0.650 0.000 6.220 192 H HA 0.247 4.804 4.556 0.001 0.000 0.872 192 H C -0.962 174.245 175.328 -0.202 0.000 1.965 192 H CA 0.395 56.145 56.048 -0.496 0.000 1.420 192 H CB -1.332 28.168 29.762 -0.436 0.000 4.585 192 H HN 0.948 nan 8.280 nan 0.000 0.694 193 A N 1.170 123.989 122.820 -0.002 0.000 2.450 193 A HA 0.465 4.786 4.320 0.001 0.000 0.255 193 A C 1.412 178.989 177.584 -0.012 0.000 1.096 193 A CA 0.073 52.105 52.037 -0.008 0.000 0.778 193 A CB 0.166 19.178 19.000 0.021 0.000 1.031 193 A HN 0.972 nan 8.150 nan 0.000 0.494 194 V N 0.856 120.756 119.914 -0.023 0.000 3.413 194 V HA 0.334 4.455 4.120 0.001 0.000 0.344 194 V C 0.268 176.364 176.094 0.003 0.000 1.225 194 V CA 0.230 62.519 62.300 -0.018 0.000 1.324 194 V CB -2.246 29.556 31.823 -0.035 0.000 1.161 194 V HN 1.101 nan 8.190 nan 0.000 0.432 195 S N 1.883 117.590 115.700 0.012 0.000 2.969 195 S HA -0.039 4.431 4.470 0.001 0.000 0.856 195 S C 0.018 174.652 174.600 0.056 0.000 0.942 195 S CA 0.378 58.594 58.200 0.026 0.000 1.387 195 S CB -0.978 62.236 63.200 0.023 0.000 0.992 195 S HN 2.049 nan 8.310 nan 0.000 0.268 196 D N 2.528 122.958 120.400 0.049 0.000 8.786 196 D HA -0.293 4.348 4.640 0.001 0.000 0.277 196 D C 0.530 176.910 176.300 0.134 0.000 2.353 196 D CA 1.534 55.570 54.000 0.059 0.000 1.985 196 D CB -0.796 40.081 40.800 0.129 0.000 0.940 196 D HN 1.028 nan 8.370 nan 0.000 0.770 197 H N -0.460 118.602 119.070 -0.013 0.000 1.470 197 H HA -0.267 4.289 4.556 0.001 0.000 0.090 197 H C 0.465 175.775 175.328 -0.029 0.000 0.594 197 H CA 2.157 58.194 56.048 -0.017 0.000 1.899 197 H CB -1.358 28.392 29.762 -0.019 0.000 2.254 197 H HN 0.782 nan 8.280 nan 0.000 0.961 198 E N 1.857 122.129 120.200 0.120 0.000 2.312 198 E HA 0.695 5.046 4.350 0.001 0.000 0.259 198 E C -0.207 176.373 176.600 -0.033 0.000 1.122 198 E CA 0.169 56.575 56.400 0.009 0.000 0.922 198 E CB 1.582 31.268 29.700 -0.024 0.000 1.109 198 E HN 0.546 nan 8.360 nan 0.000 0.442 199 A N 0.534 123.298 122.820 -0.093 0.000 2.609 199 A HA 0.590 4.911 4.320 0.001 0.000 0.291 199 A C -1.175 176.289 177.584 -0.199 0.000 1.096 199 A CA -0.669 51.293 52.037 -0.125 0.000 0.684 199 A CB 2.136 21.056 19.000 -0.133 0.000 1.282 199 A HN 0.417 nan 8.150 nan 0.000 0.412 200 T N 1.967 116.397 114.554 -0.207 0.000 2.930 200 T HA 0.498 4.849 4.350 0.001 0.000 0.313 200 T C -0.524 173.992 174.700 -0.307 0.000 1.019 200 T CA -0.153 61.781 62.100 -0.277 0.000 1.004 200 T CB 0.213 68.939 68.868 -0.238 0.000 0.987 200 T HN 0.480 nan 8.240 nan 0.000 0.456 201 L N 2.840 123.826 121.223 -0.394 0.000 2.375 201 L HA 0.598 4.939 4.340 0.001 0.000 0.271 201 L C 0.679 177.440 176.870 -0.181 0.000 1.107 201 L CA -0.769 53.898 54.840 -0.287 0.000 0.806 201 L CB 0.925 42.812 42.059 -0.286 0.000 1.146 201 L HN 0.383 nan 8.230 nan 0.000 0.447 202 R N 1.866 122.328 120.500 -0.063 0.000 2.371 202 R HA 0.315 4.656 4.340 0.001 0.000 0.312 202 R C -1.350 174.907 176.300 -0.073 0.000 0.980 202 R CA -0.473 55.497 56.100 -0.217 0.000 0.867 202 R CB 1.213 31.176 30.300 -0.562 0.000 1.163 202 R HN 0.662 nan 8.270 nan 0.000 0.492 203 c N 6.650 125.308 118.600 0.097 0.000 2.289 203 c HA 0.356 4.927 4.570 0.001 0.000 0.340 203 c C -0.196 173.798 174.090 -0.160 0.000 1.152 203 c CA -0.691 55.618 56.329 -0.033 0.000 1.650 203 c CB -1.150 41.167 42.510 -0.321 0.000 2.203 203 c HN 0.825 nan 8.230 nan 0.000 0.511 204 W N 3.200 124.417 121.300 -0.137 0.000 2.089 204 W HA 0.565 5.226 4.660 0.001 0.000 0.362 204 W C 0.257 176.736 176.519 -0.067 0.000 1.362 204 W CA -0.185 57.060 57.345 -0.165 0.000 1.460 204 W CB 0.617 29.620 29.460 -0.762 0.000 1.204 204 W HN 0.684 nan 8.180 nan 0.000 0.657 205 A N 1.757 124.835 122.820 0.430 0.000 2.411 205 A HA 0.501 4.822 4.320 0.001 0.000 0.303 205 A C -1.595 176.299 177.584 0.516 0.000 1.038 205 A CA -0.686 51.549 52.037 0.331 0.000 1.011 205 A CB -0.388 18.681 19.000 0.116 0.000 1.505 205 A HN 0.530 nan 8.150 nan 0.000 0.380 206 L N 0.813 122.302 121.223 0.444 0.000 2.323 206 L HA 0.768 5.109 4.340 0.001 0.000 0.265 206 L C 0.547 177.587 176.870 0.284 0.000 1.012 206 L CA -1.008 54.050 54.840 0.364 0.000 0.820 206 L CB 2.007 44.220 42.059 0.258 0.000 1.334 206 L HN 0.921 nan 8.230 nan 0.000 0.427 207 S N 1.425 117.206 115.700 0.134 0.000 3.886 207 S HA -0.166 4.304 4.470 0.001 0.000 0.398 207 S C -0.598 174.105 174.600 0.171 0.000 0.931 207 S CA 0.577 58.826 58.200 0.082 0.000 1.217 207 S CB -1.574 61.682 63.200 0.094 0.000 0.874 207 S HN 0.588 nan 8.310 nan 0.000 0.521 208 F N -0.982 119.043 119.950 0.126 0.000 2.588 208 F HA 0.891 5.419 4.527 0.001 0.000 0.314 208 F C -0.804 175.187 175.800 0.319 0.000 1.069 208 F CA -1.519 56.533 58.000 0.086 0.000 0.931 208 F CB 1.119 39.996 39.000 -0.204 0.000 1.260 208 F HN 0.113 nan 8.300 nan 0.000 0.465 209 Y N 3.295 123.847 120.300 0.420 0.000 2.482 209 Y HA 0.569 5.120 4.550 0.001 0.000 0.334 209 Y C -2.934 173.268 175.900 0.503 0.000 1.091 209 Y CA -2.212 56.159 58.100 0.452 0.000 1.027 209 Y CB 2.645 41.286 38.460 0.303 0.000 1.306 209 Y HN 0.547 nan 8.280 nan 0.000 0.446 210 P HA 0.170 nan 4.420 nan 0.000 0.286 210 P C -0.118 177.192 177.300 0.016 0.000 1.293 210 P CA 0.442 63.100 63.100 -0.737 0.000 0.770 210 P CB 0.883 32.183 31.700 -0.667 0.000 1.206 211 A N -1.024 121.574 122.820 -0.370 0.000 2.015 211 A HA -0.117 4.203 4.320 0.001 0.000 0.219 211 A C 1.177 178.795 177.584 0.056 0.000 1.163 211 A CA 0.710 52.511 52.037 -0.394 0.000 0.646 211 A CB -1.133 17.012 19.000 -1.426 0.000 0.806 211 A HN 0.666 nan 8.150 nan 0.000 0.448 212 E N -0.079 120.080 120.200 -0.069 0.000 2.558 212 E HA 0.297 4.648 4.350 0.001 0.000 0.255 212 E C -0.742 175.887 176.600 0.049 0.000 0.968 212 E CA 0.279 56.643 56.400 -0.060 0.000 0.939 212 E CB 0.087 29.703 29.700 -0.140 0.000 0.921 212 E HN 0.462 nan 8.360 nan 0.000 0.477 213 I N 3.021 123.580 120.570 -0.018 0.000 2.746 213 I HA 0.150 4.320 4.170 0.001 0.000 0.290 213 I C -1.564 174.483 176.117 -0.116 0.000 1.600 213 I CA -0.289 60.967 61.300 -0.074 0.000 1.019 213 I CB 2.182 39.956 38.000 -0.376 0.000 1.426 213 I HN 0.448 nan 8.210 nan 0.000 0.460 214 T N 7.407 121.894 114.554 -0.111 0.000 2.863 214 T HA 0.740 5.090 4.350 0.001 0.000 0.285 214 T C -1.213 173.419 174.700 -0.113 0.000 1.009 214 T CA -0.463 61.578 62.100 -0.098 0.000 0.989 214 T CB 1.581 70.407 68.868 -0.070 0.000 1.004 214 T HN 0.474 nan 8.240 nan 0.000 0.455 215 L N 0.360 121.514 121.223 -0.114 0.000 2.573 215 L HA 0.715 5.055 4.340 0.001 0.000 0.260 215 L C -0.352 176.430 176.870 -0.147 0.000 0.997 215 L CA -0.677 54.072 54.840 -0.152 0.000 0.890 215 L CB 0.800 42.742 42.059 -0.195 0.000 1.179 215 L HN 0.570 nan 8.230 nan 0.000 0.439 216 T N 1.601 116.097 114.554 -0.097 0.000 2.823 216 T HA 0.672 5.022 4.350 0.001 0.000 0.279 216 T C -0.796 173.905 174.700 0.002 0.000 0.998 216 T CA -0.051 62.043 62.100 -0.010 0.000 0.994 216 T CB 0.549 69.449 68.868 0.054 0.000 0.960 216 T HN 0.523 nan 8.240 nan 0.000 0.448 217 W N 3.015 124.367 121.300 0.087 0.000 2.183 217 W HA 0.537 5.197 4.660 0.001 0.000 0.348 217 W C 0.685 177.312 176.519 0.181 0.000 1.257 217 W CA -0.135 57.278 57.345 0.113 0.000 1.324 217 W CB 0.661 30.156 29.460 0.058 0.000 1.144 217 W HN 0.768 nan 8.180 nan 0.000 0.622 218 Q N 0.696 120.814 119.800 0.530 0.000 2.737 218 Q HA 0.815 5.156 4.340 0.001 0.000 0.307 218 Q C -1.602 174.636 176.000 0.396 0.000 0.905 218 Q CA -1.560 54.482 55.803 0.400 0.000 0.753 218 Q CB 2.253 31.193 28.738 0.337 0.000 1.463 218 Q HN 0.474 nan 8.270 nan 0.000 0.455 219 R N -0.337 120.294 120.500 0.219 0.000 3.170 219 R HA 0.355 4.695 4.340 0.001 0.000 0.257 219 R C -1.346 174.942 176.300 -0.021 0.000 1.139 219 R CA -0.197 55.911 56.100 0.014 0.000 1.158 219 R CB -0.245 29.946 30.300 -0.183 0.000 1.269 219 R HN 0.726 nan 8.270 nan 0.000 0.459 220 D N 1.172 121.543 120.400 -0.048 0.000 3.292 220 D HA -0.310 4.331 4.640 0.001 0.000 0.175 220 D C 1.506 177.808 176.300 0.003 0.000 1.192 220 D CA 2.338 56.320 54.000 -0.029 0.000 1.026 220 D CB -1.090 39.676 40.800 -0.055 0.000 0.538 220 D HN 0.849 nan 8.370 nan 0.000 0.566 221 G N 0.861 109.662 108.800 0.002 0.000 4.033 221 G HA2 -0.299 3.661 3.960 0.001 0.000 0.243 221 G HA3 -0.299 3.661 3.960 0.001 0.000 0.243 221 G C 0.278 175.189 174.900 0.017 0.000 0.867 221 G CA 2.376 47.482 45.100 0.010 0.000 0.718 221 G HN 0.945 nan 8.290 nan 0.000 1.461 222 E N 1.516 121.732 120.200 0.027 0.000 2.242 222 E HA 0.471 4.821 4.350 0.001 0.000 0.275 222 E C -0.647 175.986 176.600 0.054 0.000 1.002 222 E CA -0.584 55.834 56.400 0.030 0.000 0.841 222 E CB 1.355 31.071 29.700 0.027 0.000 1.109 222 E HN 0.533 nan 8.360 nan 0.000 0.394 223 D N 1.766 122.196 120.400 0.051 0.000 2.398 223 D HA 0.216 4.856 4.640 0.001 0.000 0.247 223 D C 0.390 176.749 176.300 0.097 0.000 1.227 223 D CA -0.088 53.965 54.000 0.089 0.000 0.980 223 D CB 0.909 41.739 40.800 0.049 0.000 1.106 223 D HN 0.781 nan 8.370 nan 0.000 0.493 224 Q N -2.014 117.870 119.800 0.141 0.000 1.317 224 Q HA 0.047 4.387 4.340 0.001 0.000 0.247 224 Q C -1.654 174.439 176.000 0.156 0.000 1.056 224 Q CA -0.127 55.751 55.803 0.124 0.000 0.747 224 Q CB -1.223 27.561 28.738 0.078 0.000 4.036 224 Q HN 0.892 nan 8.270 nan 0.000 0.349 225 T N -0.162 114.455 114.554 0.106 0.000 3.136 225 T HA 0.037 4.387 4.350 0.001 0.000 0.373 225 T C -0.391 174.334 174.700 0.041 0.000 1.730 225 T CA 0.131 62.277 62.100 0.076 0.000 1.004 225 T CB 0.079 69.000 68.868 0.088 0.000 1.864 225 T HN 0.729 nan 8.240 nan 0.000 0.509 226 Q N 1.212 121.014 119.800 0.004 0.000 2.093 226 Q HA 0.279 4.620 4.340 0.001 0.000 0.234 226 Q C -0.149 175.832 176.000 -0.032 0.000 0.988 226 Q CA 0.081 55.879 55.803 -0.008 0.000 0.855 226 Q CB -0.349 28.381 28.738 -0.013 0.000 1.026 226 Q HN 0.512 nan 8.270 nan 0.000 0.506 227 D N 3.068 123.434 120.400 -0.057 0.000 3.403 227 D HA -0.076 4.565 4.640 0.001 0.000 0.215 227 D C -0.542 175.695 176.300 -0.106 0.000 1.010 227 D CA 1.234 55.184 54.000 -0.083 0.000 1.681 227 D CB -0.966 39.768 40.800 -0.110 0.000 1.212 227 D HN 0.428 nan 8.370 nan 0.000 0.496 228 T N -2.585 111.937 114.554 -0.054 0.000 2.893 228 T HA 0.262 4.613 4.350 0.001 0.000 0.324 228 T C -0.011 174.705 174.700 0.026 0.000 1.082 228 T CA -1.057 61.031 62.100 -0.020 0.000 0.983 228 T CB 1.407 70.317 68.868 0.069 0.000 1.005 228 T HN 0.102 nan 8.240 nan 0.000 0.475 229 E N 4.093 124.327 120.200 0.057 0.000 1.858 229 E HA 0.207 4.557 4.350 0.001 0.000 0.267 229 E C -0.628 175.997 176.600 0.043 0.000 1.215 229 E CA -0.433 56.019 56.400 0.085 0.000 0.952 229 E CB 0.164 29.966 29.700 0.170 0.000 1.058 229 E HN 0.696 nan 8.360 nan 0.000 0.407 230 L N 6.209 127.371 121.223 -0.102 0.000 2.257 230 L HA 0.305 4.645 4.340 0.001 0.000 0.290 230 L C -0.407 176.210 176.870 -0.421 0.000 1.044 230 L CA -0.856 53.826 54.840 -0.263 0.000 0.810 230 L CB 1.040 43.019 42.059 -0.133 0.000 1.193 230 L HN 0.349 nan 8.230 nan 0.000 0.425 231 V N 2.235 121.671 119.914 -0.797 0.000 2.567 231 V HA 0.397 4.517 4.120 0.001 0.000 0.289 231 V C 0.049 175.899 176.094 -0.407 0.000 1.049 231 V CA -0.814 61.097 62.300 -0.648 0.000 0.969 231 V CB 1.338 32.589 31.823 -0.954 0.000 0.995 231 V HN 0.919 nan 8.190 nan 0.000 0.471 232 E N 2.510 122.565 120.200 -0.241 0.000 2.452 232 E HA 0.113 4.464 4.350 0.001 0.000 0.261 232 E C -0.074 176.457 176.600 -0.115 0.000 0.987 232 E CA -0.264 56.046 56.400 -0.150 0.000 0.926 232 E CB 0.157 29.796 29.700 -0.101 0.000 0.934 232 E HN 0.733 nan 8.360 nan 0.000 0.452 233 T N 3.887 118.402 114.554 -0.064 0.000 2.908 233 T HA 0.038 4.389 4.350 0.001 0.000 0.301 233 T C 0.192 174.928 174.700 0.060 0.000 1.019 233 T CA 0.060 62.176 62.100 0.028 0.000 1.152 233 T CB 0.024 68.919 68.868 0.046 0.000 0.966 233 T HN 0.544 nan 8.240 nan 0.000 0.540 234 R N 3.190 123.768 120.500 0.130 0.000 2.854 234 R HA 0.630 4.971 4.340 0.001 0.000 0.271 234 R C -3.164 173.271 176.300 0.224 0.000 0.996 234 R CA -2.568 53.619 56.100 0.145 0.000 0.961 234 R CB 1.140 31.496 30.300 0.094 0.000 1.182 234 R HN 0.257 nan 8.270 nan 0.000 0.479 235 P HA 0.102 nan 4.420 nan 0.000 0.282 235 P C 0.006 177.230 177.300 -0.127 0.000 1.262 235 P CA -0.197 62.868 63.100 -0.058 0.000 0.773 235 P CB 1.649 33.323 31.700 -0.043 0.000 0.879 236 A N 3.725 126.402 122.820 -0.238 0.000 2.067 236 A HA 0.164 4.485 4.320 0.001 0.000 0.219 236 A C 1.783 179.286 177.584 -0.135 0.000 1.158 236 A CA 1.754 53.704 52.037 -0.144 0.000 0.661 236 A CB -1.336 17.568 19.000 -0.159 0.000 0.801 236 A HN 0.688 nan 8.150 nan 0.000 0.452 237 G N -0.118 108.568 108.800 -0.190 0.000 2.279 237 G HA2 -0.324 3.637 3.960 0.001 0.000 0.223 237 G HA3 -0.324 3.637 3.960 0.001 0.000 0.223 237 G C 0.615 175.437 174.900 -0.130 0.000 1.015 237 G CA 0.928 45.948 45.100 -0.134 0.000 0.621 237 G HN 0.824 nan 8.290 nan 0.000 0.506 238 D N 0.572 120.888 120.400 -0.140 0.000 2.339 238 D HA 0.427 5.068 4.640 0.001 0.000 0.217 238 D C 1.786 178.009 176.300 -0.130 0.000 1.050 238 D CA 1.116 55.050 54.000 -0.110 0.000 0.856 238 D CB -0.221 40.529 40.800 -0.084 0.000 0.922 238 D HN 1.711 nan 8.370 nan 0.000 0.518 239 G N -0.428 108.250 108.800 -0.204 0.000 2.336 239 G HA2 -0.199 3.762 3.960 0.001 0.000 0.194 239 G HA3 -0.199 3.762 3.960 0.001 0.000 0.194 239 G C 0.542 175.263 174.900 -0.298 0.000 0.999 239 G CA 0.168 45.145 45.100 -0.205 0.000 0.669 239 G HN 0.706 nan 8.290 nan 0.000 0.482 240 T N -1.026 113.325 114.554 -0.339 0.000 2.893 240 T HA 0.809 5.160 4.350 0.001 0.000 0.279 240 T C -0.308 173.924 174.700 -0.779 0.000 0.991 240 T CA -0.688 61.214 62.100 -0.330 0.000 0.950 240 T CB 1.923 70.710 68.868 -0.135 0.000 1.223 240 T HN 0.418 nan 8.240 nan 0.000 0.585 241 F N -0.254 119.398 119.950 -0.495 0.000 2.576 241 F HA 0.543 5.070 4.527 0.001 0.000 0.313 241 F C 0.332 175.690 175.800 -0.737 0.000 1.078 241 F CA -1.020 56.613 58.000 -0.611 0.000 0.921 241 F CB 2.411 41.008 39.000 -0.671 0.000 1.232 241 F HN 0.549 nan 8.300 nan 0.000 0.459 242 Q N 1.306 121.091 119.800 -0.025 0.000 2.306 242 Q HA 0.788 5.128 4.340 0.001 0.000 0.269 242 Q C -1.111 175.117 176.000 0.381 0.000 1.053 242 Q CA -1.309 54.638 55.803 0.241 0.000 0.879 242 Q CB 3.156 32.052 28.738 0.263 0.000 1.344 242 Q HN 0.596 nan 8.270 nan 0.000 0.464 243 K N 0.392 121.076 120.400 0.473 0.000 2.991 243 K HA 0.241 4.562 4.320 0.001 0.000 0.309 243 K C -2.219 174.501 176.600 0.200 0.000 1.122 243 K CA -0.555 55.865 56.287 0.222 0.000 0.879 243 K CB 1.005 33.635 32.500 0.215 0.000 1.418 243 K HN 0.818 nan 8.250 nan 0.000 0.369 244 W N 0.466 121.691 121.300 -0.125 0.000 2.989 244 W HA 0.785 5.445 4.660 0.001 0.000 0.344 244 W C -2.179 174.174 176.519 -0.276 0.000 1.233 244 W CA -0.723 56.399 57.345 -0.372 0.000 1.187 244 W CB 1.273 30.065 29.460 -1.113 0.000 1.443 244 W HN 0.803 nan 8.180 nan 0.000 0.573 245 A N 1.478 124.500 122.820 0.336 0.000 2.446 245 A HA 0.732 5.052 4.320 0.001 0.000 0.282 245 A C -1.009 176.959 177.584 0.639 0.000 1.102 245 A CA -0.239 52.032 52.037 0.391 0.000 0.737 245 A CB 0.731 19.840 19.000 0.182 0.000 1.212 245 A HN 1.282 nan 8.150 nan 0.000 0.434 246 A N 1.522 124.667 122.820 0.542 0.000 2.306 246 A HA 0.877 5.198 4.320 0.001 0.000 0.330 246 A C -0.214 177.308 177.584 -0.103 0.000 1.146 246 A CA -0.471 51.645 52.037 0.131 0.000 0.827 246 A CB 1.298 20.202 19.000 -0.158 0.000 1.178 246 A HN 2.016 nan 8.150 nan 0.000 0.490 247 V N 1.338 120.940 119.914 -0.520 0.000 3.167 247 V HA 0.767 4.887 4.120 0.001 0.000 0.310 247 V C -1.134 174.627 176.094 -0.556 0.000 1.207 247 V CA -0.516 61.412 62.300 -0.621 0.000 1.059 247 V CB 2.215 33.398 31.823 -1.066 0.000 1.079 247 V HN 1.282 nan 8.190 nan 0.000 0.446 248 V N 4.650 124.291 119.914 -0.456 0.000 2.448 248 V HA 0.865 4.986 4.120 0.001 0.000 0.295 248 V C -0.713 175.138 176.094 -0.406 0.000 1.025 248 V CA 0.374 62.455 62.300 -0.366 0.000 0.859 248 V CB 1.560 33.244 31.823 -0.232 0.000 0.988 248 V HN 1.332 nan 8.190 nan 0.000 0.431 249 V N 4.073 123.765 119.914 -0.370 0.000 3.160 249 V HA 0.840 4.960 4.120 0.001 0.000 0.310 249 V C -2.952 173.060 176.094 -0.136 0.000 1.181 249 V CA -2.476 59.636 62.300 -0.313 0.000 1.047 249 V CB 2.281 33.833 31.823 -0.452 0.000 1.068 249 V HN 0.716 nan 8.190 nan 0.000 0.441 250 P HA 0.275 nan 4.420 nan 0.000 0.297 250 P C 0.066 177.373 177.300 0.012 0.000 1.342 250 P CA 0.103 63.208 63.100 0.009 0.000 0.801 250 P CB 1.168 32.895 31.700 0.045 0.000 0.920 251 S N 3.540 119.236 115.700 -0.006 0.000 3.255 251 S HA -0.060 4.411 4.470 0.001 0.000 0.393 251 S C 1.639 176.252 174.600 0.021 0.000 1.170 251 S CA 1.630 59.826 58.200 -0.006 0.000 0.926 251 S CB -0.964 62.226 63.200 -0.017 0.000 0.627 251 S HN 0.964 nan 8.310 nan 0.000 0.465 252 G N 4.032 112.858 108.800 0.044 0.000 5.359 252 G HA2 -0.480 3.481 3.960 0.001 0.000 0.333 252 G HA3 -0.480 3.481 3.960 0.001 0.000 0.333 252 G C 0.789 175.746 174.900 0.096 0.000 1.365 252 G CA 1.170 46.315 45.100 0.074 0.000 1.008 252 G HN 1.228 nan 8.290 nan 0.000 0.816 253 Q N 2.721 122.570 119.800 0.082 0.000 2.644 253 Q HA -0.087 4.254 4.340 0.001 0.000 0.220 253 Q C 2.194 178.312 176.000 0.196 0.000 0.972 253 Q CA 2.462 58.329 55.803 0.106 0.000 0.928 253 Q CB -0.517 28.280 28.738 0.099 0.000 0.969 253 Q HN 0.895 nan 8.270 nan 0.000 0.569 254 E N -1.177 119.133 120.200 0.183 0.000 2.060 254 E HA -0.220 4.131 4.350 0.001 0.000 0.189 254 E C 1.340 178.135 176.600 0.324 0.000 0.974 254 E CA 0.626 57.171 56.400 0.242 0.000 0.808 254 E CB -0.543 29.191 29.700 0.057 0.000 0.768 254 E HN 0.484 nan 8.360 nan 0.000 0.453 255 Q N 1.053 121.014 119.800 0.268 0.000 2.486 255 Q HA -0.055 4.285 4.340 0.001 0.000 0.211 255 Q C 0.612 176.719 176.000 0.179 0.000 0.949 255 Q CA 0.209 56.187 55.803 0.291 0.000 0.998 255 Q CB -0.068 28.834 28.738 0.274 0.000 1.004 255 Q HN 0.189 nan 8.270 nan 0.000 0.531 256 R N -0.610 119.963 120.500 0.122 0.000 2.577 256 R HA 0.189 4.529 4.340 0.001 0.000 0.344 256 R C -0.961 175.167 176.300 -0.286 0.000 1.037 256 R CA -0.094 55.946 56.100 -0.100 0.000 1.102 256 R CB 0.776 30.944 30.300 -0.221 0.000 1.313 256 R HN 0.166 nan 8.270 nan 0.000 0.561 257 Y N -1.193 119.205 120.300 0.164 0.000 2.662 257 Y HA 0.553 5.104 4.550 0.001 0.000 0.335 257 Y C 0.313 176.406 175.900 0.321 0.000 1.066 257 Y CA -0.874 57.366 58.100 0.233 0.000 1.116 257 Y CB 2.434 41.007 38.460 0.188 0.000 1.308 257 Y HN -0.254 nan 8.280 nan 0.000 0.502 258 T N 0.292 115.207 114.554 0.601 0.000 3.401 258 T HA 0.286 4.637 4.350 0.001 0.000 0.405 258 T C -1.675 172.898 174.700 -0.211 0.000 1.688 258 T CA -0.897 61.321 62.100 0.198 0.000 1.143 258 T CB -0.364 68.481 68.868 -0.037 0.000 1.526 258 T HN 1.045 nan 8.240 nan 0.000 0.472 259 c N 4.517 122.581 118.600 -0.894 0.000 2.401 259 c HA 0.883 5.453 4.570 0.001 0.000 0.365 259 c C -0.114 173.560 174.090 -0.693 0.000 1.250 259 c CA -0.326 55.398 56.329 -1.008 0.000 2.131 259 c CB -0.782 40.671 42.510 -1.761 0.000 2.445 259 c HN 0.983 nan 8.230 nan 0.000 0.550 260 H N 1.823 120.737 119.070 -0.261 0.000 2.541 260 H HA 0.542 5.098 4.556 0.001 0.000 0.316 260 H C -0.104 175.130 175.328 -0.156 0.000 1.043 260 H CA -0.339 55.616 56.048 -0.155 0.000 1.232 260 H CB 1.252 30.963 29.762 -0.084 0.000 1.406 260 H HN 0.668 nan 8.280 nan 0.000 0.469 261 V N 4.452 124.331 119.914 -0.059 0.000 2.498 261 V HA 0.176 4.296 4.120 0.001 0.000 0.279 261 V C 0.001 176.077 176.094 -0.030 0.000 1.048 261 V CA -0.370 61.882 62.300 -0.081 0.000 0.967 261 V CB 1.075 32.833 31.823 -0.108 0.000 0.988 261 V HN 0.798 nan 8.190 nan 0.000 0.473 262 Q N 4.117 123.894 119.800 -0.039 0.000 2.321 262 Q HA 0.578 4.918 4.340 0.001 0.000 0.270 262 Q C -1.020 174.995 176.000 0.025 0.000 1.032 262 Q CA -0.578 55.218 55.803 -0.011 0.000 0.784 262 Q CB 2.581 31.302 28.738 -0.029 0.000 1.264 262 Q HN 0.826 nan 8.270 nan 0.000 0.448 263 H N 1.637 120.654 119.070 -0.088 0.000 3.151 263 H HA -0.010 4.547 4.556 0.001 0.000 0.333 263 H C 0.172 175.477 175.328 -0.037 0.000 1.093 263 H CA -0.015 55.980 56.048 -0.090 0.000 1.342 263 H CB 1.478 31.159 29.762 -0.135 0.000 1.983 263 H HN 0.940 nan 8.280 nan 0.000 0.503 264 E N 2.600 122.569 120.200 -0.385 0.000 2.147 264 E HA -0.171 4.179 4.350 0.001 0.000 0.199 264 E C 1.544 178.133 176.600 -0.018 0.000 1.005 264 E CA 1.584 57.870 56.400 -0.191 0.000 0.810 264 E CB -0.312 29.247 29.700 -0.234 0.000 0.736 264 E HN 0.686 nan 8.360 nan 0.000 0.460 265 G N 1.381 110.263 108.800 0.137 0.000 2.501 265 G HA2 -0.117 3.844 3.960 0.001 0.000 0.220 265 G HA3 -0.117 3.844 3.960 0.001 0.000 0.220 265 G C 0.764 175.783 174.900 0.198 0.000 1.114 265 G CA 0.274 45.550 45.100 0.293 0.000 0.757 265 G HN 0.141 nan 8.290 nan 0.000 0.559 266 L N 1.038 122.363 121.223 0.170 0.000 2.260 266 L HA 0.230 4.571 4.340 0.001 0.000 0.289 266 L C -1.222 175.686 176.870 0.063 0.000 1.057 266 L CA -1.753 53.147 54.840 0.101 0.000 0.811 266 L CB 1.892 44.001 42.059 0.084 0.000 1.184 266 L HN -0.038 nan 8.230 nan 0.000 0.429 267 P HA -0.100 nan 4.420 nan 0.000 0.214 267 P C -0.206 177.112 177.300 0.030 0.000 1.163 267 P CA 1.295 64.418 63.100 0.039 0.000 0.883 267 P CB 0.248 31.971 31.700 0.038 0.000 0.788 268 K N -0.187 120.232 120.400 0.032 0.000 2.307 268 K HA 0.379 4.700 4.320 0.001 0.000 0.263 268 K C -2.623 173.995 176.600 0.031 0.000 0.973 268 K CA -2.392 53.911 56.287 0.027 0.000 0.846 268 K CB 0.914 33.430 32.500 0.026 0.000 1.100 268 K HN -0.076 nan 8.250 nan 0.000 0.438 269 P HA 0.050 nan 4.420 nan 0.000 0.264 269 P C -0.152 177.173 177.300 0.041 0.000 1.193 269 P CA 0.126 63.244 63.100 0.030 0.000 0.763 269 P CB 0.436 32.150 31.700 0.024 0.000 0.810 270 L N 2.894 124.134 121.223 0.028 0.000 2.418 270 L HA 0.388 4.729 4.340 0.001 0.000 0.265 270 L C 0.944 177.820 176.870 0.009 0.000 1.143 270 L CA 0.034 54.884 54.840 0.016 0.000 0.809 270 L CB 0.809 42.865 42.059 -0.006 0.000 1.124 270 L HN 0.431 nan 8.230 nan 0.000 0.456 271 T N 0.269 114.811 114.554 -0.021 0.000 3.658 271 T HA 0.279 4.630 4.350 0.001 0.000 0.245 271 T C -0.378 174.224 174.700 -0.163 0.000 1.292 271 T CA -0.533 61.480 62.100 -0.145 0.000 1.598 271 T CB -0.018 68.866 68.868 0.026 0.000 0.861 271 T HN 0.396 nan 8.240 nan 0.000 0.663 272 L N 2.732 123.865 121.223 -0.149 0.000 2.499 272 L HA 0.471 4.811 4.340 0.001 0.000 0.281 272 L C 0.421 177.255 176.870 -0.059 0.000 1.234 272 L CA -0.243 54.552 54.840 -0.074 0.000 0.839 272 L CB 0.459 42.490 42.059 -0.047 0.000 1.104 272 L HN 0.744 nan 8.230 nan 0.000 0.500 273 R N 3.839 124.371 120.500 0.053 0.000 2.846 273 R HA 0.359 4.700 4.340 0.001 0.000 0.263 273 R C -1.376 175.089 176.300 0.275 0.000 1.080 273 R CA -0.984 55.216 56.100 0.167 0.000 0.961 273 R CB 0.744 31.122 30.300 0.130 0.000 1.231 273 R HN 0.729 nan 8.270 nan 0.000 0.465 274 W N 1.319 122.708 121.300 0.150 0.000 2.381 274 W HA 0.370 5.030 4.660 0.001 0.000 0.329 274 W C -1.137 175.440 176.519 0.098 0.000 1.157 274 W CA -0.233 57.197 57.345 0.141 0.000 1.240 274 W CB 1.846 31.406 29.460 0.167 0.000 1.199 274 W HN 0.771 nan 8.180 nan 0.000 0.579 275 E N 6.101 125.718 120.200 -0.972 0.000 2.646 275 E HA 0.307 4.657 4.350 0.001 0.000 0.336 275 E C -2.632 173.387 176.600 -0.968 0.000 1.027 275 E CA -1.319 54.648 56.400 -0.721 0.000 0.765 275 E CB 0.891 30.390 29.700 -0.335 0.000 1.545 275 E HN 0.176 nan 8.360 nan 0.000 0.382 276 P HA 0.000 nan 4.420 nan 0.000 0.216 276 P CA 0.000 62.861 63.100 -0.399 0.000 0.800 276 P CB 0.000 31.758 31.700 0.097 0.000 0.726