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 1ao7_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 TLRW VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 G HA2 0.000 nan 3.960 nan 0.000 0.244 1 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 1 G C 0.000 174.903 174.900 0.005 0.000 0.946 1 G CA 0.000 45.111 45.100 0.019 0.000 0.502 2 S N 0.670 116.314 115.700 -0.095 0.000 2.600 2 S HA 0.661 5.131 4.470 -0.000 0.000 0.265 2 S C 0.048 174.441 174.600 -0.345 0.000 1.325 2 S CA -0.202 57.954 58.200 -0.073 0.000 1.002 2 S CB 1.044 64.211 63.200 -0.056 0.000 0.921 2 S HN 0.529 nan 8.310 nan 0.000 0.554 3 H N -0.427 118.611 119.070 -0.052 0.000 2.943 3 H HA 0.693 5.249 4.556 -0.000 0.000 0.323 3 H C -0.700 174.603 175.328 -0.041 0.000 1.296 3 H CA -0.687 55.311 56.048 -0.083 0.000 1.155 3 H CB 1.836 31.465 29.762 -0.221 0.000 1.882 3 H HN 0.730 nan 8.280 nan 0.000 0.553 4 S N 0.544 116.322 115.700 0.130 0.000 2.558 4 S HA 0.452 4.921 4.470 -0.000 0.000 0.277 4 S C -1.295 173.404 174.600 0.167 0.000 1.143 4 S CA -0.935 57.343 58.200 0.130 0.000 0.865 4 S CB 2.211 65.475 63.200 0.107 0.000 1.102 4 S HN 0.624 nan 8.310 nan 0.000 0.454 5 M N 2.722 122.443 119.600 0.202 0.000 2.393 5 M HA 0.690 5.170 4.480 -0.000 0.000 0.316 5 M C -1.343 175.085 176.300 0.214 0.000 1.087 5 M CA -0.354 55.098 55.300 0.253 0.000 0.937 5 M CB 1.558 34.357 32.600 0.332 0.000 1.668 5 M HN 0.842 nan 8.290 nan 0.000 0.438 6 R N 3.366 123.932 120.500 0.109 0.000 2.698 6 R HA 0.476 4.816 4.340 -0.000 0.000 0.275 6 R C -2.108 173.965 176.300 -0.379 0.000 1.001 6 R CA -0.717 55.314 56.100 -0.115 0.000 0.896 6 R CB 2.141 32.283 30.300 -0.264 0.000 1.218 6 R HN 0.719 nan 8.270 nan 0.000 0.462 7 Y N 0.877 120.858 120.300 -0.533 0.000 2.425 7 Y HA 0.495 5.045 4.550 -0.000 0.000 0.344 7 Y C -0.584 174.645 175.900 -1.119 0.000 0.969 7 Y CA -0.612 57.062 58.100 -0.709 0.000 1.052 7 Y CB 1.774 39.798 38.460 -0.726 0.000 1.215 7 Y HN 0.387 nan 8.280 nan 0.000 0.451 8 F N 3.486 123.075 119.950 -0.601 0.000 2.520 8 F HA 0.639 5.166 4.527 -0.000 0.000 0.322 8 F C -1.116 174.229 175.800 -0.758 0.000 1.103 8 F CA -1.113 56.608 58.000 -0.465 0.000 0.926 8 F CB 1.225 40.089 39.000 -0.227 0.000 1.154 8 F HN 0.187 nan 8.300 nan 0.000 0.453 9 F N 0.387 120.367 119.950 0.049 0.000 2.540 9 F HA 0.663 5.190 4.527 -0.000 0.000 0.317 9 F C -0.217 175.462 175.800 -0.203 0.000 1.104 9 F CA -0.900 57.032 58.000 -0.113 0.000 0.913 9 F CB 2.365 41.410 39.000 0.074 0.000 1.170 9 F HN 0.227 nan 8.300 nan 0.000 0.450 10 T N 1.058 115.491 114.554 -0.201 0.000 2.848 10 T HA 0.516 4.866 4.350 -0.000 0.000 0.285 10 T C -0.954 173.652 174.700 -0.157 0.000 0.995 10 T CA -0.837 61.166 62.100 -0.162 0.000 0.970 10 T CB 1.761 70.557 68.868 -0.121 0.000 0.976 10 T HN 0.525 nan 8.240 nan 0.000 0.441 11 S N 2.146 117.805 115.700 -0.067 0.000 2.532 11 S HA 0.755 5.225 4.470 -0.000 0.000 0.299 11 S C -1.057 173.584 174.600 0.068 0.000 1.105 11 S CA -0.526 57.720 58.200 0.076 0.000 1.018 11 S CB 0.651 63.907 63.200 0.093 0.000 1.021 11 S HN 0.519 nan 8.310 nan 0.000 0.483 12 V N 4.285 124.253 119.914 0.089 0.000 2.623 12 V HA 0.513 4.633 4.120 -0.000 0.000 0.304 12 V C 0.102 176.246 176.094 0.084 0.000 1.054 12 V CA -0.989 61.350 62.300 0.065 0.000 0.882 12 V CB 1.721 33.559 31.823 0.024 0.000 1.002 12 V HN 0.964 nan 8.190 nan 0.000 0.424 13 S N 4.892 120.650 115.700 0.096 0.000 2.565 13 S HA 0.490 4.960 4.470 -0.000 0.000 0.276 13 S C 0.014 174.651 174.600 0.062 0.000 1.326 13 S CA -0.674 57.585 58.200 0.098 0.000 1.045 13 S CB 0.719 64.004 63.200 0.142 0.000 0.918 13 S HN 0.702 nan 8.310 nan 0.000 0.505 14 R N 2.283 122.818 120.500 0.057 0.000 2.664 14 R HA 0.300 4.640 4.340 -0.000 0.000 0.281 14 R C -2.734 173.588 176.300 0.036 0.000 1.383 14 R CA -1.833 54.290 56.100 0.037 0.000 1.563 14 R CB 0.560 30.881 30.300 0.034 0.000 1.131 14 R HN 0.582 nan 8.270 nan 0.000 0.599 15 P HA -0.082 nan 4.420 nan 0.000 0.258 15 P C 0.776 178.091 177.300 0.025 0.000 1.187 15 P CA 1.078 64.200 63.100 0.037 0.000 0.767 15 P CB 0.616 32.339 31.700 0.037 0.000 0.770 16 G N 3.745 112.560 108.800 0.025 0.000 2.143 16 G HA2 -0.300 3.660 3.960 -0.000 0.000 0.248 16 G HA3 -0.300 3.660 3.960 -0.000 0.000 0.248 16 G C 0.520 175.430 174.900 0.017 0.000 0.991 16 G CA -0.106 45.005 45.100 0.019 0.000 0.689 16 G HN 0.607 nan 8.290 nan 0.000 0.522 17 R N -0.628 119.884 120.500 0.020 0.000 2.688 17 R HA 0.489 4.829 4.340 -0.000 0.000 0.396 17 R C 1.221 177.535 176.300 0.023 0.000 1.081 17 R CA 0.428 56.539 56.100 0.019 0.000 1.093 17 R CB 0.505 30.814 30.300 0.015 0.000 1.338 17 R HN 1.478 nan 8.270 nan 0.000 0.613 18 G N 0.966 109.781 108.800 0.025 0.000 2.553 18 G HA2 -0.258 3.702 3.960 -0.000 0.000 0.242 18 G HA3 -0.258 3.702 3.960 -0.000 0.000 0.242 18 G C -0.569 174.353 174.900 0.037 0.000 1.277 18 G CA -0.651 44.466 45.100 0.028 0.000 0.910 18 G HN 0.223 nan 8.290 nan 0.000 0.576 19 E N 2.264 122.489 120.200 0.042 0.000 2.404 19 E HA 0.363 4.713 4.350 -0.000 0.000 0.261 19 E C -1.604 175.038 176.600 0.070 0.000 1.074 19 E CA -0.819 55.614 56.400 0.056 0.000 0.917 19 E CB 0.384 30.120 29.700 0.059 0.000 0.965 19 E HN 0.509 nan 8.360 nan 0.000 0.433 20 P HA 0.133 nan 4.420 nan 0.000 0.274 20 P C -0.245 177.139 177.300 0.140 0.000 1.246 20 P CA -0.378 62.788 63.100 0.109 0.000 0.795 20 P CB 0.931 32.707 31.700 0.126 0.000 1.006 21 R N 1.108 121.687 120.500 0.131 0.000 2.410 21 R HA 0.418 4.758 4.340 -0.000 0.000 0.288 21 R C -1.320 175.125 176.300 0.242 0.000 1.051 21 R CA -0.429 55.757 56.100 0.143 0.000 1.021 21 R CB 0.150 30.491 30.300 0.068 0.000 1.032 21 R HN 0.445 nan 8.270 nan 0.000 0.481 22 F N 6.226 126.245 119.950 0.115 0.000 2.562 22 F HA 0.458 4.985 4.527 -0.000 0.000 0.319 22 F C -1.202 174.729 175.800 0.218 0.000 1.154 22 F CA -0.931 57.175 58.000 0.177 0.000 0.931 22 F CB 1.085 40.242 39.000 0.260 0.000 1.198 22 F HN 0.239 nan 8.300 nan 0.000 0.444 23 I N 5.073 125.331 120.570 -0.520 0.000 2.509 23 I HA 0.733 4.903 4.170 -0.000 0.000 0.293 23 I C -0.671 175.151 176.117 -0.492 0.000 1.020 23 I CA -0.923 60.179 61.300 -0.330 0.000 1.088 23 I CB 1.314 39.199 38.000 -0.191 0.000 1.267 23 I HN 0.699 nan 8.210 nan 0.000 0.430 24 A N 5.925 128.625 122.820 -0.201 0.000 2.359 24 A HA 0.798 5.118 4.320 -0.000 0.000 0.303 24 A C -1.129 176.382 177.584 -0.121 0.000 1.066 24 A CA -0.513 51.416 52.037 -0.180 0.000 0.730 24 A CB 1.721 20.799 19.000 0.129 0.000 1.211 24 A HN 0.429 nan 8.150 nan 0.000 0.439 25 V N 1.546 121.346 119.914 -0.189 0.000 2.709 25 V HA 0.792 4.912 4.120 -0.000 0.000 0.308 25 V C 0.583 176.588 176.094 -0.147 0.000 1.062 25 V CA -0.139 62.083 62.300 -0.131 0.000 0.901 25 V CB 2.218 34.015 31.823 -0.044 0.000 1.003 25 V HN 1.243 nan 8.190 nan 0.000 0.425 26 G N 2.491 111.037 108.800 -0.423 0.000 2.416 26 G HA2 0.707 4.667 3.960 -0.000 0.000 0.329 26 G HA3 0.707 4.667 3.960 -0.000 0.000 0.329 26 G C -1.885 172.664 174.900 -0.586 0.000 1.173 26 G CA -0.315 44.303 45.100 -0.803 0.000 0.929 26 G HN 0.444 nan 8.290 nan 0.000 0.475 27 Y N 0.500 120.736 120.300 -0.105 0.000 2.545 27 Y HA 0.428 4.978 4.550 -0.000 0.000 0.348 27 Y C 0.622 176.784 175.900 0.437 0.000 1.002 27 Y CA -0.735 57.532 58.100 0.278 0.000 1.039 27 Y CB 2.636 41.242 38.460 0.243 0.000 1.271 27 Y HN 0.258 nan 8.280 nan 0.000 0.467 28 V N 0.354 120.622 119.914 0.590 0.000 3.212 28 V HA 0.059 4.179 4.120 -0.000 0.000 0.244 28 V C -0.066 176.211 176.094 0.306 0.000 1.151 28 V CA 1.429 63.951 62.300 0.370 0.000 1.119 28 V CB 0.381 32.328 31.823 0.208 0.000 0.838 28 V HN 0.816 nan 8.190 nan 0.000 0.470 29 D N -1.561 119.052 120.400 0.356 0.000 2.769 29 D HA 0.129 4.769 4.640 -0.000 0.000 0.155 29 D C 0.488 176.927 176.300 0.231 0.000 1.479 29 D CA 0.381 54.526 54.000 0.242 0.000 1.511 29 D CB 0.517 41.463 40.800 0.243 0.000 1.634 29 D HN 0.180 nan 8.370 nan 0.000 0.282 30 D N -0.419 120.208 120.400 0.378 0.000 2.516 30 D HA 0.160 4.800 4.640 -0.000 0.000 0.241 30 D C -0.727 175.964 176.300 0.652 0.000 1.246 30 D CA 0.366 54.614 54.000 0.413 0.000 0.808 30 D CB 1.444 42.465 40.800 0.369 0.000 1.147 30 D HN -0.026 nan 8.370 nan 0.000 0.527 31 T N 1.103 116.028 114.554 0.619 0.000 2.743 31 T HA 0.269 4.619 4.350 -0.000 0.000 0.292 31 T C 0.023 174.938 174.700 0.359 0.000 0.972 31 T CA -0.481 61.905 62.100 0.476 0.000 0.967 31 T CB 2.218 71.350 68.868 0.441 0.000 0.926 31 T HN -0.087 nan 8.240 nan 0.000 0.459 32 Q N 2.334 122.105 119.800 -0.048 0.000 2.340 32 Q HA 0.338 4.678 4.340 -0.000 0.000 0.249 32 Q C -0.253 175.660 176.000 -0.145 0.000 0.957 32 Q CA -0.320 55.148 55.803 -0.558 0.000 0.882 32 Q CB 0.375 28.606 28.738 -0.845 0.000 1.235 32 Q HN 0.827 nan 8.270 nan 0.000 0.439 33 F N 1.530 121.270 119.950 -0.350 0.000 2.876 33 F HA 0.329 4.856 4.527 0.000 0.000 0.344 33 F C -0.667 174.983 175.800 -0.249 0.000 1.029 33 F CA -0.460 57.294 58.000 -0.410 0.000 1.154 33 F CB 0.335 38.948 39.000 -0.646 0.000 1.040 33 F HN 0.188 nan 8.300 nan 0.000 0.576 34 V N 0.468 120.014 119.914 -0.613 0.000 3.188 34 V HA 0.923 5.043 4.120 -0.000 0.000 0.305 34 V C -1.137 174.814 176.094 -0.239 0.000 1.232 34 V CA -1.194 60.934 62.300 -0.287 0.000 1.043 34 V CB 1.898 33.578 31.823 -0.238 0.000 1.068 34 V HN 0.536 nan 8.190 nan 0.000 0.439 35 R N 0.916 121.383 120.500 -0.056 0.000 2.664 35 R HA 0.829 5.169 4.340 -0.000 0.000 0.266 35 R C -1.995 174.372 176.300 0.112 0.000 1.046 35 R CA -0.553 55.530 56.100 -0.029 0.000 0.885 35 R CB 1.385 31.628 30.300 -0.095 0.000 1.254 35 R HN 0.997 nan 8.270 nan 0.000 0.465 36 F N 1.208 121.146 119.950 -0.019 0.000 2.581 36 F HA 0.623 5.150 4.527 -0.000 0.000 0.311 36 F C -1.721 174.088 175.800 0.014 0.000 1.113 36 F CA -0.559 57.468 58.000 0.044 0.000 0.935 36 F CB 2.440 41.523 39.000 0.139 0.000 1.232 36 F HN 0.739 nan 8.300 nan 0.000 0.445 37 D N 2.399 122.370 120.400 -0.715 0.000 2.890 37 D HA 0.209 4.849 4.640 -0.000 0.000 0.233 37 D C 0.344 176.311 176.300 -0.555 0.000 1.306 37 D CA -0.012 53.739 54.000 -0.416 0.000 0.929 37 D CB 2.198 42.854 40.800 -0.239 0.000 1.512 37 D HN 0.485 nan 8.370 nan 0.000 0.568 38 S N 2.327 117.897 115.700 -0.217 0.000 2.419 38 S HA -0.159 4.311 4.470 -0.000 0.000 0.233 38 S C 1.031 175.584 174.600 -0.079 0.000 1.016 38 S CA 0.885 59.047 58.200 -0.062 0.000 0.974 38 S CB 0.063 63.377 63.200 0.190 0.000 0.786 38 S HN 0.434 nan 8.310 nan 0.000 0.492 39 D N 2.371 122.718 120.400 -0.087 0.000 2.277 39 D HA 0.336 4.976 4.640 -0.000 0.000 0.208 39 D C 1.119 177.363 176.300 -0.094 0.000 0.962 39 D CA 0.797 54.757 54.000 -0.067 0.000 0.865 39 D CB -0.529 40.239 40.800 -0.053 0.000 0.939 39 D HN 0.591 nan 8.370 nan 0.000 0.510 40 A N 0.473 123.204 122.820 -0.149 0.000 2.429 40 A HA 0.408 4.728 4.320 -0.000 0.000 0.242 40 A C 1.550 179.062 177.584 -0.119 0.000 1.088 40 A CA 0.510 52.459 52.037 -0.147 0.000 0.784 40 A CB 0.344 19.224 19.000 -0.201 0.000 1.038 40 A HN 0.154 nan 8.150 nan 0.000 0.501 41 A N 0.486 123.249 122.820 -0.094 0.000 1.855 41 A HA 0.022 4.342 4.320 -0.000 0.000 0.213 41 A C 2.485 180.034 177.584 -0.057 0.000 1.195 41 A CA 2.065 54.063 52.037 -0.066 0.000 0.610 41 A CB -1.371 17.596 19.000 -0.056 0.000 0.837 41 A HN 1.736 nan 8.150 nan 0.000 0.444 42 S N -1.631 114.029 115.700 -0.066 0.000 2.374 42 S HA -0.245 4.225 4.470 -0.000 0.000 0.227 42 S C 1.135 175.729 174.600 -0.011 0.000 1.037 42 S CA 1.805 59.979 58.200 -0.042 0.000 1.024 42 S CB -0.346 62.820 63.200 -0.056 0.000 0.861 42 S HN 0.755 nan 8.310 nan 0.000 0.456 43 Q N 0.356 120.130 119.800 -0.043 0.000 2.502 43 Q HA -0.137 4.203 4.340 -0.000 0.000 0.273 43 Q C -0.382 175.744 176.000 0.210 0.000 1.127 43 Q CA 0.894 56.713 55.803 0.027 0.000 0.952 43 Q CB -1.675 27.103 28.738 0.068 0.000 1.333 43 Q HN 0.835 nan 8.270 nan 0.000 0.494 44 R N -0.862 119.745 120.500 0.179 0.000 2.836 44 R HA 0.595 4.935 4.340 -0.000 0.000 0.269 44 R C -0.519 175.995 176.300 0.357 0.000 1.010 44 R CA -1.326 54.947 56.100 0.289 0.000 0.930 44 R CB 0.754 31.148 30.300 0.157 0.000 1.218 44 R HN 0.219 nan 8.270 nan 0.000 0.473 45 M N 1.782 121.634 119.600 0.419 0.000 2.219 45 M HA 0.105 4.585 4.480 -0.000 0.000 0.353 45 M C -0.816 175.672 176.300 0.313 0.000 1.304 45 M CA 1.036 56.595 55.300 0.432 0.000 1.115 45 M CB 0.380 33.226 32.600 0.410 0.000 1.664 45 M HN 0.413 nan 8.290 nan 0.000 0.459 46 E N 5.962 126.273 120.200 0.184 0.000 2.299 46 E HA 0.592 4.942 4.350 -0.000 0.000 0.265 46 E C -2.585 174.012 176.600 -0.005 0.000 0.911 46 E CA -2.031 54.327 56.400 -0.071 0.000 0.789 46 E CB 1.469 31.099 29.700 -0.116 0.000 1.246 46 E HN 0.468 nan 8.360 nan 0.000 0.427 47 P HA 0.250 nan 4.420 nan 0.000 0.282 47 P C -0.392 176.845 177.300 -0.104 0.000 1.249 47 P CA -0.450 62.645 63.100 -0.008 0.000 0.806 47 P CB 1.208 32.853 31.700 -0.092 0.000 0.984 48 R N 0.439 120.860 120.500 -0.131 0.000 2.541 48 R HA 0.486 4.826 4.340 -0.000 0.000 0.332 48 R C 0.043 176.222 176.300 -0.202 0.000 0.951 48 R CA -0.271 55.728 56.100 -0.167 0.000 1.136 48 R CB 0.658 30.844 30.300 -0.190 0.000 1.449 48 R HN 0.574 nan 8.270 nan 0.000 0.531 49 A N 1.299 123.939 122.820 -0.301 0.000 2.435 49 A HA 0.627 4.947 4.320 -0.000 0.000 0.304 49 A C -2.079 175.249 177.584 -0.427 0.000 1.064 49 A CA -1.251 50.513 52.037 -0.455 0.000 0.727 49 A CB 1.956 20.379 19.000 -0.960 0.000 1.284 49 A HN -0.172 nan 8.150 nan 0.000 0.415 50 P HA -0.116 nan 4.420 nan 0.000 0.217 50 P C 1.283 178.557 177.300 -0.043 0.000 1.151 50 P CA 1.372 64.412 63.100 -0.099 0.000 0.828 50 P CB -0.148 31.559 31.700 0.013 0.000 0.788 51 W N -0.219 121.105 121.300 0.041 0.000 2.525 51 W HA 0.018 4.678 4.660 -0.000 0.000 0.259 51 W C 1.384 177.934 176.519 0.052 0.000 1.253 51 W CA -0.177 57.190 57.345 0.037 0.000 1.262 51 W CB -1.456 28.011 29.460 0.013 0.000 1.122 51 W HN -0.122 nan 8.180 nan 0.000 0.607 52 I N 1.585 122.028 120.570 -0.211 0.000 3.226 52 I HA -0.062 4.108 4.170 -0.000 0.000 0.277 52 I C 2.224 178.477 176.117 0.227 0.000 1.243 52 I CA 1.023 62.300 61.300 -0.038 0.000 1.459 52 I CB -0.241 37.648 38.000 -0.186 0.000 1.093 52 I HN -0.144 nan 8.210 nan 0.000 0.453 53 E N -0.179 120.121 120.200 0.167 0.000 2.110 53 E HA -0.276 4.074 4.350 -0.000 0.000 0.193 53 E C 1.321 178.072 176.600 0.251 0.000 0.988 53 E CA 0.808 57.334 56.400 0.210 0.000 0.804 53 E CB -0.093 29.644 29.700 0.061 0.000 0.745 53 E HN 0.318 nan 8.360 nan 0.000 0.458 54 Q N 0.752 120.669 119.800 0.194 0.000 2.292 54 Q HA -0.049 4.291 4.340 -0.000 0.000 0.247 54 Q C 0.780 176.888 176.000 0.181 0.000 0.911 54 Q CA 0.278 56.185 55.803 0.174 0.000 0.948 54 Q CB 0.085 28.902 28.738 0.132 0.000 1.093 54 Q HN 0.077 nan 8.270 nan 0.000 0.428 55 E N -0.395 119.948 120.200 0.238 0.000 2.190 55 E HA 0.176 4.526 4.350 -0.000 0.000 0.191 55 E C 0.415 177.130 176.600 0.191 0.000 0.978 55 E CA 0.978 57.439 56.400 0.102 0.000 0.839 55 E CB 0.271 29.785 29.700 -0.311 0.000 0.787 55 E HN 0.463 nan 8.360 nan 0.000 0.473 56 G N 1.267 110.277 108.800 0.350 0.000 2.650 56 G HA2 -0.142 3.818 3.960 -0.000 0.000 0.686 56 G HA3 -0.142 3.818 3.960 -0.000 0.000 0.686 56 G C -2.036 173.109 174.900 0.409 0.000 1.205 56 G CA -0.314 44.981 45.100 0.324 0.000 0.781 56 G HN -0.141 nan 8.290 nan 0.000 0.648 57 P HA -0.183 nan 4.420 nan 0.000 0.216 57 P C 1.369 178.819 177.300 0.251 0.000 1.157 57 P CA 2.018 65.289 63.100 0.284 0.000 0.880 57 P CB 0.071 31.881 31.700 0.184 0.000 0.791 58 E N -1.771 118.550 120.200 0.203 0.000 2.160 58 E HA -0.213 4.137 4.350 -0.000 0.000 0.195 58 E C 2.171 178.858 176.600 0.144 0.000 0.991 58 E CA 0.838 57.333 56.400 0.158 0.000 0.810 58 E CB -0.479 29.310 29.700 0.149 0.000 0.742 58 E HN 0.308 nan 8.360 nan 0.000 0.466 59 Y N -0.423 119.889 120.300 0.019 0.000 2.153 59 Y HA -0.206 4.344 4.550 -0.000 0.000 0.289 59 Y C 1.609 177.369 175.900 -0.234 0.000 1.127 59 Y CA 1.583 59.582 58.100 -0.169 0.000 1.131 59 Y CB -0.365 37.888 38.460 -0.345 0.000 0.995 59 Y HN 0.045 nan 8.280 nan 0.000 0.505 60 W N 0.567 121.989 121.300 0.203 0.000 2.425 60 W HA -0.083 4.577 4.660 -0.000 0.000 0.277 60 W C 1.822 178.355 176.519 0.023 0.000 1.231 60 W CA 0.981 58.386 57.345 0.101 0.000 1.248 60 W CB -0.286 29.270 29.460 0.160 0.000 1.117 60 W HN 0.084 nan 8.180 nan 0.000 0.568 61 D N -0.594 119.932 120.400 0.210 0.000 2.123 61 D HA -0.091 4.549 4.640 -0.000 0.000 0.200 61 D C 2.460 178.779 176.300 0.031 0.000 0.976 61 D CA 1.786 55.859 54.000 0.122 0.000 0.831 61 D CB -0.960 39.905 40.800 0.109 0.000 0.974 61 D HN 0.144 nan 8.370 nan 0.000 0.469 62 G N 0.543 109.319 108.800 -0.040 0.000 2.394 62 G HA2 -0.200 3.760 3.960 -0.000 0.000 0.215 62 G HA3 -0.200 3.760 3.960 -0.000 0.000 0.215 62 G C 1.531 176.328 174.900 -0.171 0.000 1.165 62 G CA 0.346 45.381 45.100 -0.109 0.000 0.784 62 G HN 0.083 nan 8.290 nan 0.000 0.535 63 E N 0.561 120.597 120.200 -0.273 0.000 2.106 63 E HA -0.072 4.278 4.350 -0.000 0.000 0.192 63 E C 2.755 179.301 176.600 -0.089 0.000 0.984 63 E CA 1.135 57.372 56.400 -0.273 0.000 0.806 63 E CB -0.722 28.717 29.700 -0.435 0.000 0.750 63 E HN 0.302 nan 8.360 nan 0.000 0.458 64 T N 1.063 115.625 114.554 0.013 0.000 2.708 64 T HA -0.162 4.188 4.350 -0.000 0.000 0.266 64 T C 1.957 176.644 174.700 -0.023 0.000 1.037 64 T CA 1.528 63.665 62.100 0.061 0.000 1.146 64 T CB -0.112 68.839 68.868 0.138 0.000 0.865 64 T HN 0.169 nan 8.240 nan 0.000 0.435 65 R N 1.165 121.649 120.500 -0.026 0.000 2.083 65 R HA -0.102 4.238 4.340 -0.000 0.000 0.237 65 R C 2.255 178.512 176.300 -0.072 0.000 1.137 65 R CA 1.626 57.699 56.100 -0.045 0.000 0.951 65 R CB -0.113 30.163 30.300 -0.039 0.000 0.851 65 R HN 0.289 nan 8.270 nan 0.000 0.434 66 K N -0.226 120.128 120.400 -0.078 0.000 2.209 66 K HA -0.084 4.236 4.320 -0.000 0.000 0.204 66 K C 1.892 178.499 176.600 0.012 0.000 1.048 66 K CA 1.065 57.327 56.287 -0.042 0.000 0.940 66 K CB 0.005 32.462 32.500 -0.072 0.000 0.729 66 K HN 0.101 nan 8.250 nan 0.000 0.451 67 V N 1.271 121.113 119.914 -0.120 0.000 2.788 67 V HA -0.144 3.976 4.120 -0.000 0.000 0.251 67 V C 1.624 177.517 176.094 -0.334 0.000 1.068 67 V CA 1.497 63.666 62.300 -0.218 0.000 1.090 67 V CB -0.113 31.520 31.823 -0.316 0.000 0.710 67 V HN 0.221 nan 8.190 nan 0.000 0.467 68 K N -0.113 120.118 120.400 -0.281 0.000 2.167 68 K HA 0.058 4.378 4.320 -0.000 0.000 0.203 68 K C 2.194 178.671 176.600 -0.204 0.000 1.052 68 K CA 1.101 57.232 56.287 -0.260 0.000 0.956 68 K CB -0.215 32.201 32.500 -0.141 0.000 0.735 68 K HN 0.495 nan 8.250 nan 0.000 0.451 69 A N 1.013 123.749 122.820 -0.140 0.000 1.873 69 A HA -0.182 4.138 4.320 -0.000 0.000 0.215 69 A C 1.638 179.094 177.584 -0.215 0.000 1.186 69 A CA 1.480 53.420 52.037 -0.161 0.000 0.616 69 A CB -0.707 18.199 19.000 -0.157 0.000 0.823 69 A HN 0.263 nan 8.150 nan 0.000 0.442 70 H N 0.573 119.469 119.070 -0.289 0.000 2.387 70 H HA -0.086 4.470 4.556 -0.000 0.000 0.299 70 H C 2.668 177.718 175.328 -0.463 0.000 1.090 70 H CA 1.887 57.747 56.048 -0.312 0.000 1.332 70 H CB -0.112 29.531 29.762 -0.199 0.000 1.386 70 H HN 0.662 nan 8.280 nan 0.000 0.516 71 S N -0.011 115.306 115.700 -0.638 0.000 2.383 71 S HA -0.214 4.256 4.470 -0.000 0.000 0.227 71 S C 2.148 176.501 174.600 -0.411 0.000 1.026 71 S CA 1.198 58.774 58.200 -1.041 0.000 0.981 71 S CB -0.124 62.505 63.200 -0.952 0.000 0.818 71 S HN 0.324 nan 8.310 nan 0.000 0.472 72 Q N 1.935 121.569 119.800 -0.276 0.000 2.046 72 Q HA -0.083 4.257 4.340 -0.000 0.000 0.200 72 Q C 2.313 178.229 176.000 -0.141 0.000 0.975 72 Q CA 2.493 58.197 55.803 -0.164 0.000 0.836 72 Q CB -1.347 27.306 28.738 -0.142 0.000 0.896 72 Q HN 0.647 nan 8.270 nan 0.000 0.428 73 T N -1.529 112.909 114.554 -0.192 0.000 2.746 73 T HA -0.199 4.151 4.350 -0.000 0.000 0.267 73 T C 1.467 176.094 174.700 -0.122 0.000 1.039 73 T CA 1.829 63.817 62.100 -0.187 0.000 1.142 73 T CB -0.397 68.303 68.868 -0.280 0.000 0.866 73 T HN 0.599 nan 8.240 nan 0.000 0.444 74 H N -0.076 118.968 119.070 -0.043 0.000 2.357 74 H HA 0.163 4.719 4.556 -0.000 0.000 0.301 74 H C 2.667 178.020 175.328 0.041 0.000 1.082 74 H CA 1.384 57.468 56.048 0.060 0.000 1.342 74 H CB -0.019 29.826 29.762 0.138 0.000 1.389 74 H HN 0.172 nan 8.280 nan 0.000 0.511 75 R N 0.900 121.462 120.500 0.103 0.000 2.105 75 R HA -0.125 4.215 4.340 -0.000 0.000 0.239 75 R C 1.808 178.130 176.300 0.038 0.000 1.135 75 R CA 1.547 57.686 56.100 0.066 0.000 0.967 75 R CB -0.310 29.998 30.300 0.013 0.000 0.861 75 R HN 0.220 nan 8.270 nan 0.000 0.442 76 V N 1.428 121.344 119.914 0.003 0.000 2.548 76 V HA -0.159 3.961 4.120 -0.000 0.000 0.249 76 V C 1.624 177.695 176.094 -0.038 0.000 1.055 76 V CA 1.798 64.082 62.300 -0.026 0.000 1.065 76 V CB -0.409 31.384 31.823 -0.049 0.000 0.681 76 V HN 0.285 nan 8.190 nan 0.000 0.462 77 D N 0.360 120.758 120.400 -0.003 0.000 2.144 77 D HA -0.113 4.527 4.640 -0.000 0.000 0.199 77 D C 2.138 178.407 176.300 -0.050 0.000 0.984 77 D CA 1.048 55.035 54.000 -0.023 0.000 0.834 77 D CB -0.237 40.631 40.800 0.114 0.000 0.955 77 D HN 0.322 nan 8.370 nan 0.000 0.465 78 L N 0.512 121.759 121.223 0.040 0.000 2.079 78 L HA -0.118 4.222 4.340 -0.000 0.000 0.210 78 L C 2.485 179.342 176.870 -0.021 0.000 1.081 78 L CA 1.521 56.395 54.840 0.056 0.000 0.752 78 L CB -0.520 41.609 42.059 0.117 0.000 0.896 78 L HN 0.110 nan 8.230 nan 0.000 0.433 79 G N -1.506 107.267 108.800 -0.045 0.000 2.403 79 G HA2 -0.175 3.785 3.960 -0.000 0.000 0.216 79 G HA3 -0.175 3.785 3.960 -0.000 0.000 0.216 79 G C 1.558 176.358 174.900 -0.166 0.000 1.154 79 G CA 0.984 46.040 45.100 -0.074 0.000 0.784 79 G HN 0.261 nan 8.290 nan 0.000 0.538 80 T N 1.610 116.017 114.554 -0.245 0.000 2.674 80 T HA -0.072 4.278 4.350 -0.000 0.000 0.265 80 T C 2.427 176.702 174.700 -0.709 0.000 1.039 80 T CA 1.005 62.827 62.100 -0.464 0.000 1.150 80 T CB -0.276 68.295 68.868 -0.495 0.000 0.864 80 T HN 0.124 nan 8.240 nan 0.000 0.427 81 L N 0.554 121.431 121.223 -0.578 0.000 2.046 81 L HA -0.078 4.262 4.340 -0.000 0.000 0.208 81 L C 2.815 179.572 176.870 -0.187 0.000 1.077 81 L CA 1.331 55.857 54.840 -0.523 0.000 0.747 81 L CB -0.456 41.141 42.059 -0.770 0.000 0.896 81 L HN 0.172 nan 8.230 nan 0.000 0.432 82 R N 0.156 120.566 120.500 -0.149 0.000 2.189 82 R HA -0.117 4.223 4.340 -0.000 0.000 0.223 82 R C 2.116 178.407 176.300 -0.015 0.000 1.092 82 R CA 1.208 57.282 56.100 -0.043 0.000 0.989 82 R CB -0.282 29.983 30.300 -0.059 0.000 0.876 82 R HN 0.372 nan 8.270 nan 0.000 0.457 83 G N -0.094 108.639 108.800 -0.111 0.000 2.404 83 G HA2 -0.237 3.723 3.960 -0.000 0.000 0.214 83 G HA3 -0.237 3.723 3.960 -0.000 0.000 0.214 83 G C 0.817 175.726 174.900 0.015 0.000 1.189 83 G CA 0.346 45.402 45.100 -0.074 0.000 0.789 83 G HN 0.250 nan 8.290 nan 0.000 0.533 84 Y N 0.327 120.544 120.300 -0.139 0.000 2.151 84 Y HA -0.127 4.423 4.550 -0.000 0.000 0.284 84 Y C 2.358 178.060 175.900 -0.330 0.000 1.166 84 Y CA 0.500 58.426 58.100 -0.289 0.000 1.163 84 Y CB -0.988 37.182 38.460 -0.484 0.000 0.974 84 Y HN 0.340 nan 8.280 nan 0.000 0.511 85 Y N -0.573 119.812 120.300 0.142 0.000 2.466 85 Y HA 0.119 4.669 4.550 -0.000 0.000 0.272 85 Y C 1.038 176.979 175.900 0.067 0.000 1.169 85 Y CA -0.007 58.156 58.100 0.105 0.000 1.285 85 Y CB -0.510 38.029 38.460 0.133 0.000 1.078 85 Y HN 0.173 nan 8.280 nan 0.000 0.523 86 N N 1.853 120.644 118.700 0.151 0.000 2.705 86 N HA -0.244 4.496 4.740 -0.000 0.000 0.255 86 N C -0.649 174.926 175.510 0.107 0.000 1.008 86 N CA -0.002 53.107 53.050 0.098 0.000 0.742 86 N CB -0.504 38.029 38.487 0.076 0.000 0.906 86 N HN 0.544 nan 8.380 nan 0.000 0.541 87 Q N 0.143 120.006 119.800 0.105 0.000 2.249 87 Q HA 0.378 4.718 4.340 -0.000 0.000 0.226 87 Q C 0.509 176.559 176.000 0.084 0.000 0.983 87 Q CA -0.429 55.432 55.803 0.098 0.000 0.930 87 Q CB 1.002 29.772 28.738 0.054 0.000 1.193 87 Q HN 0.485 nan 8.270 nan 0.000 0.508 88 S N -0.464 115.298 115.700 0.103 0.000 2.632 88 S HA 0.107 4.577 4.470 -0.000 0.000 0.267 88 S C 0.320 174.978 174.600 0.097 0.000 1.276 88 S CA -0.654 57.597 58.200 0.085 0.000 0.998 88 S CB 0.766 64.011 63.200 0.074 0.000 0.953 88 S HN 0.633 nan 8.310 nan 0.000 0.547 89 E N 0.421 120.664 120.200 0.071 0.000 2.502 89 E HA 0.096 4.446 4.350 -0.000 0.000 0.194 89 E C 1.671 178.314 176.600 0.072 0.000 1.062 89 E CA 0.475 56.917 56.400 0.070 0.000 0.867 89 E CB -0.232 29.496 29.700 0.047 0.000 0.888 89 E HN 0.761 nan 8.360 nan 0.000 0.510 90 A N 1.713 124.574 122.820 0.068 0.000 2.016 90 A HA 0.119 4.439 4.320 -0.000 0.000 0.217 90 A C 1.414 179.023 177.584 0.042 0.000 1.162 90 A CA 0.846 52.912 52.037 0.049 0.000 0.662 90 A CB -0.067 18.955 19.000 0.038 0.000 0.812 90 A HN 0.227 nan 8.150 nan 0.000 0.450 91 G N -0.791 108.052 108.800 0.071 0.000 2.410 91 G HA2 0.440 4.400 3.960 -0.000 0.000 0.330 91 G HA3 0.440 4.400 3.960 -0.000 0.000 0.330 91 G C -0.255 174.619 174.900 -0.044 0.000 1.142 91 G CA 0.237 45.332 45.100 -0.008 0.000 0.902 91 G HN 0.239 nan 8.290 nan 0.000 0.491 92 S N -0.001 115.591 115.700 -0.180 0.000 2.537 92 S HA 0.521 4.991 4.470 -0.000 0.000 0.275 92 S C -0.483 173.863 174.600 -0.424 0.000 1.272 92 S CA -0.480 57.624 58.200 -0.159 0.000 1.050 92 S CB 0.312 63.447 63.200 -0.108 0.000 0.961 92 S HN 0.598 nan 8.310 nan 0.000 0.496 93 H N 0.946 120.005 119.070 -0.019 0.000 2.821 93 H HA 0.544 5.100 4.556 -0.000 0.000 0.373 93 H C -0.528 174.774 175.328 -0.045 0.000 1.165 93 H CA -0.558 55.448 56.048 -0.069 0.000 1.154 93 H CB 2.102 31.858 29.762 -0.009 0.000 1.765 93 H HN 0.563 nan 8.280 nan 0.000 0.549 94 T N 1.746 116.296 114.554 -0.007 0.000 2.863 94 T HA 0.572 4.922 4.350 -0.000 0.000 0.285 94 T C -0.829 173.896 174.700 0.043 0.000 1.009 94 T CA -0.725 61.373 62.100 -0.002 0.000 0.989 94 T CB 1.415 70.247 68.868 -0.060 0.000 1.004 94 T HN 0.217 nan 8.240 nan 0.000 0.455 95 V N 2.797 122.744 119.914 0.056 0.000 2.709 95 V HA 0.562 4.682 4.120 -0.000 0.000 0.308 95 V C -0.867 175.156 176.094 -0.120 0.000 1.062 95 V CA -0.834 61.477 62.300 0.019 0.000 0.901 95 V CB 2.083 33.955 31.823 0.082 0.000 1.003 95 V HN 0.878 nan 8.190 nan 0.000 0.425 96 Q N 3.226 122.920 119.800 -0.178 0.000 2.389 96 Q HA 0.706 5.045 4.340 -0.000 0.000 0.277 96 Q C -1.007 174.923 176.000 -0.117 0.000 1.082 96 Q CA -0.816 54.924 55.803 -0.104 0.000 0.810 96 Q CB 3.463 32.191 28.738 -0.017 0.000 1.374 96 Q HN 0.671 nan 8.270 nan 0.000 0.422 97 R N 2.325 122.886 120.500 0.101 0.000 2.698 97 R HA 0.686 5.025 4.340 -0.000 0.000 0.275 97 R C -1.820 174.672 176.300 0.320 0.000 1.001 97 R CA -0.565 55.673 56.100 0.230 0.000 0.896 97 R CB 2.001 32.557 30.300 0.426 0.000 1.218 97 R HN 0.747 nan 8.270 nan 0.000 0.462 98 M N 4.403 124.108 119.600 0.176 0.000 2.421 98 M HA 0.387 4.867 4.480 -0.000 0.000 0.287 98 M C -2.175 174.190 176.300 0.107 0.000 1.183 98 M CA -0.615 54.686 55.300 0.001 0.000 0.916 98 M CB 2.264 34.774 32.600 -0.150 0.000 1.701 98 M HN 0.748 nan 8.290 nan 0.000 0.470 99 Y N 1.101 121.493 120.300 0.155 0.000 2.609 99 Y HA 0.926 5.476 4.550 -0.000 0.000 0.336 99 Y C -0.663 175.438 175.900 0.335 0.000 1.129 99 Y CA -0.337 57.951 58.100 0.313 0.000 1.040 99 Y CB 1.097 39.851 38.460 0.491 0.000 1.310 99 Y HN 0.937 nan 8.280 nan 0.000 0.460 100 G N -0.535 108.654 108.800 0.648 0.000 2.325 100 G HA2 0.528 4.488 3.960 -0.000 0.000 0.295 100 G HA3 0.528 4.488 3.960 -0.000 0.000 0.295 100 G C -1.676 173.524 174.900 0.499 0.000 1.274 100 G CA -0.388 45.022 45.100 0.517 0.000 0.857 100 G HN 1.719 nan 8.290 nan 0.000 0.499 101 c N -0.943 117.893 118.600 0.394 0.000 3.082 101 c HA 0.854 5.424 4.570 -0.000 0.000 0.324 101 c C -1.651 172.593 174.090 0.256 0.000 1.210 101 c CA -1.225 55.310 56.329 0.344 0.000 1.366 101 c CB 1.632 44.328 42.510 0.309 0.000 1.756 101 c HN 0.709 nan 8.230 nan 0.000 0.485 102 D N 1.473 121.971 120.400 0.163 0.000 2.256 102 D HA 0.637 5.277 4.640 -0.000 0.000 0.246 102 D C -0.180 176.106 176.300 -0.024 0.000 1.042 102 D CA -0.060 53.989 54.000 0.082 0.000 0.841 102 D CB 2.165 43.016 40.800 0.084 0.000 1.223 102 D HN 0.979 nan 8.370 nan 0.000 0.470 103 V N -0.938 118.987 119.914 0.018 0.000 2.769 103 V HA 0.931 5.050 4.120 -0.000 0.000 0.312 103 V C 0.701 176.835 176.094 0.067 0.000 1.061 103 V CA -0.709 61.609 62.300 0.030 0.000 0.931 103 V CB 1.496 33.349 31.823 0.049 0.000 1.010 103 V HN 0.495 nan 8.190 nan 0.000 0.433 104 G N 2.188 111.036 108.800 0.080 0.000 2.486 104 G HA2 0.321 4.281 3.960 -0.000 0.000 0.272 104 G HA3 0.321 4.281 3.960 -0.000 0.000 0.272 104 G C 1.065 176.094 174.900 0.215 0.000 1.426 104 G CA 0.167 45.326 45.100 0.098 0.000 1.058 104 G HN 1.408 nan 8.290 nan 0.000 0.531 105 S N -0.261 115.538 115.700 0.165 0.000 2.423 105 S HA -0.136 4.334 4.470 -0.000 0.000 0.231 105 S C 1.421 176.146 174.600 0.208 0.000 1.014 105 S CA 1.693 60.010 58.200 0.196 0.000 0.965 105 S CB -0.261 62.993 63.200 0.090 0.000 0.785 105 S HN 0.668 nan 8.310 nan 0.000 0.495 106 D N -1.567 118.928 120.400 0.158 0.000 2.339 106 D HA 0.026 4.666 4.640 -0.000 0.000 0.217 106 D C -0.196 176.226 176.300 0.204 0.000 1.050 106 D CA -0.330 53.714 54.000 0.074 0.000 0.856 106 D CB -0.635 40.190 40.800 0.043 0.000 0.922 106 D HN 0.397 nan 8.370 nan 0.000 0.518 107 W N 0.559 121.877 121.300 0.029 0.000 3.160 107 W HA -0.232 4.428 4.660 0.000 0.000 0.299 107 W C -0.201 176.337 176.519 0.031 0.000 1.141 107 W CA -0.633 56.725 57.345 0.023 0.000 0.612 107 W CB -2.395 27.052 29.460 -0.022 0.000 2.186 107 W HN 0.083 nan 8.180 nan 0.000 1.364 108 R N 0.287 120.926 120.500 0.231 0.000 2.457 108 R HA 0.394 4.734 4.340 -0.000 0.000 0.284 108 R C 0.431 176.828 176.300 0.161 0.000 1.024 108 R CA -1.132 55.072 56.100 0.174 0.000 1.025 108 R CB 0.503 30.879 30.300 0.127 0.000 1.063 108 R HN -0.156 nan 8.270 nan 0.000 0.493 109 F N 2.466 122.444 119.950 0.047 0.000 2.635 109 F HA -0.169 4.358 4.527 -0.000 0.000 0.379 109 F C 0.328 176.142 175.800 0.023 0.000 1.094 109 F CA 0.639 58.655 58.000 0.026 0.000 1.300 109 F CB 0.423 39.426 39.000 0.005 0.000 1.035 109 F HN 0.414 nan 8.300 nan 0.000 0.581 110 L N 4.388 125.016 121.223 -0.990 0.000 2.666 110 L HA 0.428 4.768 4.340 -0.000 0.000 0.184 110 L C 0.038 176.296 176.870 -1.021 0.000 1.092 110 L CA 0.403 54.795 54.840 -0.746 0.000 0.857 110 L CB -0.038 41.822 42.059 -0.331 0.000 1.281 110 L HN 0.669 nan 8.230 nan 0.000 0.489 111 R N -1.367 118.549 120.500 -0.973 0.000 2.698 111 R HA 0.622 4.962 4.340 -0.000 0.000 0.275 111 R C -1.169 174.883 176.300 -0.413 0.000 1.001 111 R CA -0.368 55.346 56.100 -0.643 0.000 0.896 111 R CB 1.839 31.906 30.300 -0.389 0.000 1.218 111 R HN 0.187 nan 8.270 nan 0.000 0.462 112 G N 1.967 110.621 108.800 -0.245 0.000 2.542 112 G HA2 0.598 4.558 3.960 -0.000 0.000 0.311 112 G HA3 0.598 4.558 3.960 -0.000 0.000 0.311 112 G C -1.815 172.905 174.900 -0.299 0.000 1.298 112 G CA -0.275 44.825 45.100 -0.001 0.000 0.973 112 G HN 0.389 nan 8.290 nan 0.000 0.487 113 Y N 0.363 120.826 120.300 0.272 0.000 2.545 113 Y HA 0.643 5.193 4.550 -0.000 0.000 0.348 113 Y C -0.124 176.023 175.900 0.411 0.000 1.002 113 Y CA -1.010 57.258 58.100 0.279 0.000 1.039 113 Y CB 2.824 41.413 38.460 0.216 0.000 1.271 113 Y HN 0.597 nan 8.280 nan 0.000 0.467 114 H N 2.152 121.515 119.070 0.489 0.000 3.243 114 H HA 0.292 4.848 4.556 -0.000 0.000 0.330 114 H C -1.843 173.806 175.328 0.536 0.000 1.269 114 H CA -0.438 55.925 56.048 0.526 0.000 1.632 114 H CB 0.909 30.952 29.762 0.468 0.000 1.982 114 H HN 0.869 nan 8.280 nan 0.000 0.536 115 Q N 2.437 122.401 119.800 0.273 0.000 2.301 115 Q HA 0.448 4.788 4.340 -0.000 0.000 0.267 115 Q C -1.533 174.684 176.000 0.362 0.000 1.035 115 Q CA -0.786 55.234 55.803 0.362 0.000 0.856 115 Q CB 2.833 31.742 28.738 0.286 0.000 1.337 115 Q HN 0.511 nan 8.270 nan 0.000 0.450 116 Y N 0.082 120.581 120.300 0.333 0.000 2.457 116 Y HA 0.746 5.296 4.550 -0.000 0.000 0.343 116 Y C -1.537 174.563 175.900 0.334 0.000 0.994 116 Y CA -0.674 57.639 58.100 0.355 0.000 1.031 116 Y CB 1.534 40.271 38.460 0.462 0.000 1.246 116 Y HN 0.701 nan 8.280 nan 0.000 0.449 117 A N 4.328 127.234 122.820 0.144 0.000 2.469 117 A HA 0.742 5.062 4.320 -0.000 0.000 0.299 117 A C -2.576 175.124 177.584 0.194 0.000 1.098 117 A CA -0.643 51.535 52.037 0.235 0.000 0.737 117 A CB 1.414 20.502 19.000 0.147 0.000 1.312 117 A HN 0.723 nan 8.150 nan 0.000 0.414 118 Y N 0.735 121.106 120.300 0.118 0.000 2.386 118 Y HA 0.459 5.009 4.550 0.000 0.000 0.334 118 Y C -0.404 175.522 175.900 0.043 0.000 1.002 118 Y CA -0.729 57.400 58.100 0.048 0.000 1.068 118 Y CB 1.459 39.934 38.460 0.025 0.000 1.203 118 Y HN 0.876 nan 8.280 nan 0.000 0.443 119 D N 4.465 124.621 120.400 -0.406 0.000 2.772 119 D HA -0.171 4.469 4.640 -0.000 0.000 0.233 119 D C 1.095 177.309 176.300 -0.143 0.000 1.143 119 D CA 2.193 55.983 54.000 -0.350 0.000 0.700 119 D CB -1.184 39.321 40.800 -0.492 0.000 1.076 119 D HN 1.415 nan 8.370 nan 0.000 0.430 120 G N -0.543 108.216 108.800 -0.068 0.000 2.176 120 G HA2 -0.322 3.638 3.960 -0.000 0.000 0.253 120 G HA3 -0.322 3.638 3.960 -0.000 0.000 0.253 120 G C 0.192 175.106 174.900 0.024 0.000 0.979 120 G CA 0.827 45.913 45.100 -0.023 0.000 0.641 120 G HN 0.757 nan 8.290 nan 0.000 0.530 121 K N -0.043 120.396 120.400 0.064 0.000 2.482 121 K HA 0.600 4.920 4.320 -0.000 0.000 0.257 121 K C -1.323 175.391 176.600 0.189 0.000 0.969 121 K CA -1.133 55.218 56.287 0.107 0.000 0.842 121 K CB 1.693 34.246 32.500 0.090 0.000 1.359 121 K HN -0.088 nan 8.250 nan 0.000 0.441 122 D N 1.287 121.802 120.400 0.191 0.000 2.525 122 D HA -0.065 4.575 4.640 -0.000 0.000 0.235 122 D C -0.114 176.382 176.300 0.327 0.000 1.137 122 D CA 0.525 54.676 54.000 0.253 0.000 0.868 122 D CB 0.426 41.346 40.800 0.200 0.000 1.180 122 D HN 0.601 nan 8.370 nan 0.000 0.465 123 Y N 2.432 122.891 120.300 0.266 0.000 2.576 123 Y HA 0.346 4.896 4.550 -0.000 0.000 0.282 123 Y C 0.148 176.138 175.900 0.151 0.000 1.139 123 Y CA 0.009 58.258 58.100 0.249 0.000 1.265 123 Y CB 0.857 39.544 38.460 0.378 0.000 1.376 123 Y HN 0.419 nan 8.280 nan 0.000 0.511 124 I N 0.901 121.645 120.570 0.290 0.000 2.743 124 I HA 0.634 4.804 4.170 -0.000 0.000 0.292 124 I C -1.974 174.393 176.117 0.416 0.000 1.343 124 I CA -0.832 60.560 61.300 0.153 0.000 1.038 124 I CB 1.813 39.714 38.000 -0.165 0.000 1.311 124 I HN 0.112 nan 8.210 nan 0.000 0.426 125 A N 6.523 129.616 122.820 0.456 0.000 2.449 125 A HA 0.712 5.032 4.320 -0.000 0.000 0.302 125 A C -1.593 176.353 177.584 0.602 0.000 1.048 125 A CA -0.555 51.816 52.037 0.556 0.000 0.708 125 A CB 1.721 20.950 19.000 0.382 0.000 1.274 125 A HN 0.698 nan 8.150 nan 0.000 0.410 126 L N 1.542 123.098 121.223 0.555 0.000 2.439 126 L HA 0.331 4.671 4.340 -0.000 0.000 0.269 126 L C 0.393 177.296 176.870 0.056 0.000 1.179 126 L CA 0.420 55.277 54.840 0.028 0.000 0.828 126 L CB 0.369 42.341 42.059 -0.145 0.000 1.106 126 L HN 0.675 nan 8.230 nan 0.000 0.467 127 K N 3.021 123.381 120.400 -0.067 0.000 2.090 127 K HA 0.101 4.421 4.320 -0.000 0.000 0.250 127 K C 0.739 177.322 176.600 -0.029 0.000 1.004 127 K CA -0.641 55.642 56.287 -0.007 0.000 0.919 127 K CB 0.827 33.317 32.500 -0.016 0.000 1.045 127 K HN 0.604 nan 8.250 nan 0.000 0.471 128 E N 1.717 121.914 120.200 -0.005 0.000 2.273 128 E HA -0.210 4.140 4.350 -0.000 0.000 0.198 128 E C 0.919 177.505 176.600 -0.023 0.000 1.002 128 E CA 1.435 57.820 56.400 -0.025 0.000 0.828 128 E CB 0.120 29.810 29.700 -0.016 0.000 0.747 128 E HN 0.567 nan 8.360 nan 0.000 0.491 129 D N -0.217 120.164 120.400 -0.031 0.000 2.363 129 D HA -0.155 4.485 4.640 -0.000 0.000 0.220 129 D C 1.204 177.468 176.300 -0.059 0.000 0.994 129 D CA 0.116 54.097 54.000 -0.032 0.000 0.890 129 D CB -0.421 40.360 40.800 -0.032 0.000 0.906 129 D HN 0.220 nan 8.370 nan 0.000 0.530 130 L N -1.090 120.075 121.223 -0.097 0.000 4.001 130 L HA -0.284 4.056 4.340 -0.000 0.000 0.413 130 L C 0.872 177.623 176.870 -0.198 0.000 1.185 130 L CA 0.511 55.261 54.840 -0.149 0.000 0.963 130 L CB -1.568 40.437 42.059 -0.091 0.000 1.976 130 L HN 0.225 nan 8.230 nan 0.000 0.939 131 R N -1.747 118.630 120.500 -0.205 0.000 2.556 131 R HA 0.273 4.613 4.340 -0.000 0.000 0.276 131 R C 0.538 176.702 176.300 -0.227 0.000 0.931 131 R CA 0.361 56.352 56.100 -0.181 0.000 1.061 131 R CB 1.337 31.582 30.300 -0.091 0.000 1.432 131 R HN 0.183 nan 8.270 nan 0.000 0.547 132 S N -0.354 115.177 115.700 -0.282 0.000 2.599 132 S HA 0.576 5.046 4.470 -0.000 0.000 0.294 132 S C -1.794 172.603 174.600 -0.337 0.000 1.094 132 S CA -0.657 57.414 58.200 -0.216 0.000 0.931 132 S CB 0.965 64.132 63.200 -0.056 0.000 1.093 132 S HN 0.199 nan 8.310 nan 0.000 0.488 133 W N 0.888 122.244 121.300 0.094 0.000 2.689 133 W HA 0.498 5.158 4.660 -0.000 0.000 0.340 133 W C -0.503 176.052 176.519 0.060 0.000 1.060 133 W CA -0.653 56.753 57.345 0.102 0.000 1.218 133 W CB 1.989 31.512 29.460 0.104 0.000 1.410 133 W HN 0.405 nan 8.180 nan 0.000 0.528 134 T N 2.464 117.220 114.554 0.336 0.000 2.791 134 T HA 0.621 4.971 4.350 -0.000 0.000 0.288 134 T C -0.267 174.503 174.700 0.117 0.000 0.999 134 T CA -0.506 61.703 62.100 0.182 0.000 0.952 134 T CB 0.906 69.871 68.868 0.163 0.000 0.938 134 T HN 0.481 nan 8.240 nan 0.000 0.444 135 A N 2.098 124.926 122.820 0.015 0.000 2.290 135 A HA 0.756 5.076 4.320 -0.000 0.000 0.310 135 A C 1.284 178.812 177.584 -0.094 0.000 1.202 135 A CA -0.646 51.320 52.037 -0.119 0.000 0.837 135 A CB 0.540 19.407 19.000 -0.221 0.000 1.139 135 A HN 0.961 nan 8.150 nan 0.000 0.509 136 A N 1.895 124.641 122.820 -0.124 0.000 2.123 136 A HA 0.338 4.658 4.320 -0.000 0.000 0.214 136 A C 0.626 178.188 177.584 -0.037 0.000 1.152 136 A CA 1.401 53.416 52.037 -0.038 0.000 0.728 136 A CB -0.283 18.738 19.000 0.034 0.000 0.814 136 A HN 0.961 nan 8.150 nan 0.000 0.464 137 D N -3.894 116.441 120.400 -0.110 0.000 2.779 137 D HA 0.163 4.803 4.640 -0.000 0.000 0.331 137 D C 0.471 176.678 176.300 -0.155 0.000 1.331 137 D CA -0.555 53.404 54.000 -0.068 0.000 0.866 137 D CB -0.170 40.655 40.800 0.041 0.000 1.409 137 D HN -0.059 nan 8.370 nan 0.000 0.486 138 M N 0.317 119.840 119.600 -0.129 0.000 2.159 138 M HA -0.040 4.440 4.480 -0.000 0.000 0.263 138 M C 2.094 178.210 176.300 -0.307 0.000 1.063 138 M CA 2.382 57.569 55.300 -0.187 0.000 1.110 138 M CB -0.345 32.175 32.600 -0.134 0.000 1.374 138 M HN 0.595 nan 8.290 nan 0.000 0.411 139 A N 0.270 122.891 122.820 -0.333 0.000 1.898 139 A HA 0.026 4.346 4.320 -0.000 0.000 0.216 139 A C 2.329 179.575 177.584 -0.563 0.000 1.181 139 A CA 1.680 53.404 52.037 -0.522 0.000 0.620 139 A CB -0.865 17.769 19.000 -0.609 0.000 0.819 139 A HN 0.485 nan 8.150 nan 0.000 0.442 140 A N -1.274 121.200 122.820 -0.576 0.000 2.121 140 A HA -0.103 4.217 4.320 -0.000 0.000 0.218 140 A C 2.020 179.198 177.584 -0.677 0.000 1.154 140 A CA 1.285 52.760 52.037 -0.936 0.000 0.679 140 A CB -0.333 18.027 19.000 -1.067 0.000 0.795 140 A HN 0.508 nan 8.150 nan 0.000 0.458 141 Q N -0.596 118.875 119.800 -0.548 0.000 2.123 141 Q HA -0.099 4.241 4.340 -0.000 0.000 0.199 141 Q C 2.090 177.648 176.000 -0.737 0.000 0.966 141 Q CA 1.823 57.274 55.803 -0.587 0.000 0.845 141 Q CB -0.703 27.751 28.738 -0.473 0.000 0.907 141 Q HN 0.661 nan 8.270 nan 0.000 0.439 142 T N 0.888 115.069 114.554 -0.621 0.000 2.652 142 T HA -0.143 4.207 4.350 -0.000 0.000 0.267 142 T C 1.896 176.314 174.700 -0.471 0.000 1.039 142 T CA 2.025 63.806 62.100 -0.532 0.000 1.153 142 T CB -0.397 68.064 68.868 -0.677 0.000 0.863 142 T HN 0.336 nan 8.240 nan 0.000 0.428 143 T N 1.619 115.852 114.554 -0.535 0.000 2.720 143 T HA -0.109 4.241 4.350 -0.000 0.000 0.268 143 T C 1.953 176.161 174.700 -0.821 0.000 1.037 143 T CA 1.273 62.967 62.100 -0.677 0.000 1.144 143 T CB -0.188 68.226 68.868 -0.756 0.000 0.864 143 T HN 0.385 nan 8.240 nan 0.000 0.444 144 K N -0.072 119.916 120.400 -0.687 0.000 2.026 144 K HA -0.195 4.125 4.320 -0.000 0.000 0.208 144 K C 2.235 178.727 176.600 -0.181 0.000 1.048 144 K CA 1.444 57.433 56.287 -0.498 0.000 0.929 144 K CB -0.127 32.156 32.500 -0.361 0.000 0.713 144 K HN 0.388 nan 8.250 nan 0.000 0.439 145 H N 0.684 119.644 119.070 -0.185 0.000 2.326 145 H HA -0.088 4.468 4.556 -0.000 0.000 0.301 145 H C 2.006 177.289 175.328 -0.074 0.000 1.081 145 H CA 1.422 57.413 56.048 -0.095 0.000 1.334 145 H CB -0.279 29.423 29.762 -0.101 0.000 1.385 145 H HN 0.233 nan 8.280 nan 0.000 0.504 146 K N 0.008 120.412 120.400 0.007 0.000 2.074 146 K HA -0.188 4.132 4.320 -0.000 0.000 0.209 146 K C 1.736 178.419 176.600 0.138 0.000 1.048 146 K CA 1.554 57.855 56.287 0.024 0.000 0.926 146 K CB -0.104 32.379 32.500 -0.028 0.000 0.713 146 K HN 0.197 nan 8.250 nan 0.000 0.444 147 W N 1.520 122.690 121.300 -0.217 0.000 2.518 147 W HA 0.041 4.701 4.660 -0.000 0.000 0.273 147 W C 1.788 178.264 176.519 -0.072 0.000 1.247 147 W CA 0.382 57.577 57.345 -0.250 0.000 1.288 147 W CB -0.348 28.757 29.460 -0.591 0.000 1.107 147 W HN 0.241 nan 8.180 nan 0.000 0.586 148 E N -0.088 120.239 120.200 0.212 0.000 2.072 148 E HA -0.107 4.243 4.350 -0.000 0.000 0.190 148 E C 2.305 178.946 176.600 0.069 0.000 0.982 148 E CA 1.321 57.863 56.400 0.237 0.000 0.803 148 E CB -0.304 29.539 29.700 0.239 0.000 0.755 148 E HN 0.100 nan 8.360 nan 0.000 0.453 149 A N 1.235 124.041 122.820 -0.023 0.000 1.969 149 A HA 0.002 4.322 4.320 -0.000 0.000 0.218 149 A C 2.241 179.531 177.584 -0.489 0.000 1.169 149 A CA 1.378 53.307 52.037 -0.179 0.000 0.635 149 A CB -0.275 18.673 19.000 -0.088 0.000 0.810 149 A HN 0.253 nan 8.150 nan 0.000 0.445 150 A N -1.709 120.930 122.820 -0.302 0.000 2.238 150 A HA 0.205 4.525 4.320 -0.000 0.000 0.208 150 A C 0.630 178.045 177.584 -0.282 0.000 1.177 150 A CA 0.529 52.383 52.037 -0.305 0.000 0.804 150 A CB -0.558 18.354 19.000 -0.146 0.000 0.823 150 A HN 0.635 nan 8.150 nan 0.000 0.482 151 H N -1.965 117.126 119.070 0.035 0.000 2.770 151 H HA -0.135 4.421 4.556 -0.000 0.000 0.309 151 H C 1.111 176.438 175.328 -0.001 0.000 1.206 151 H CA 0.677 56.742 56.048 0.029 0.000 1.147 151 H CB -2.286 27.475 29.762 -0.002 0.000 1.422 151 H HN 0.298 nan 8.280 nan 0.000 0.420 152 V N -0.302 119.659 119.914 0.078 0.000 2.379 152 V HA -0.158 3.961 4.120 -0.000 0.000 0.245 152 V C 2.623 178.768 176.094 0.086 0.000 1.044 152 V CA 1.916 64.198 62.300 -0.029 0.000 1.036 152 V CB -0.563 31.083 31.823 -0.296 0.000 0.664 152 V HN 0.674 nan 8.190 nan 0.000 0.453 153 A N -0.174 122.796 122.820 0.249 0.000 1.972 153 A HA -0.265 4.055 4.320 -0.000 0.000 0.219 153 A C 2.265 179.819 177.584 -0.051 0.000 1.169 153 A CA 1.918 53.944 52.037 -0.018 0.000 0.635 153 A CB -0.484 18.370 19.000 -0.243 0.000 0.810 153 A HN 0.638 nan 8.150 nan 0.000 0.446 154 E N -0.951 119.255 120.200 0.009 0.000 2.077 154 E HA -0.285 4.065 4.350 -0.000 0.000 0.193 154 E C 2.129 178.709 176.600 -0.033 0.000 0.989 154 E CA 1.479 57.870 56.400 -0.016 0.000 0.800 154 E CB -0.092 29.612 29.700 0.007 0.000 0.746 154 E HN 0.543 nan 8.360 nan 0.000 0.452 155 Q N 0.443 120.221 119.800 -0.036 0.000 2.083 155 Q HA -0.030 4.310 4.340 -0.000 0.000 0.198 155 Q C 2.194 178.165 176.000 -0.048 0.000 0.969 155 Q CA 1.079 56.847 55.803 -0.058 0.000 0.838 155 Q CB -0.183 28.493 28.738 -0.103 0.000 0.900 155 Q HN 0.341 nan 8.270 nan 0.000 0.436 156 L N -0.240 120.943 121.223 -0.066 0.000 1.994 156 L HA -0.194 4.146 4.340 -0.000 0.000 0.208 156 L C 2.551 179.435 176.870 0.024 0.000 1.071 156 L CA 1.630 56.459 54.840 -0.019 0.000 0.745 156 L CB -0.408 41.607 42.059 -0.075 0.000 0.892 156 L HN 0.200 nan 8.230 nan 0.000 0.431 157 R N 0.207 120.678 120.500 -0.048 0.000 2.096 157 R HA -0.251 4.089 4.340 -0.000 0.000 0.240 157 R C 2.249 178.490 176.300 -0.099 0.000 1.139 157 R CA 1.769 57.817 56.100 -0.087 0.000 0.952 157 R CB -0.352 29.887 30.300 -0.101 0.000 0.854 157 R HN 0.373 nan 8.270 nan 0.000 0.436 158 A N -0.037 122.752 122.820 -0.051 0.000 1.883 158 A HA -0.233 4.087 4.320 -0.000 0.000 0.217 158 A C 2.070 179.651 177.584 -0.006 0.000 1.186 158 A CA 1.535 53.548 52.037 -0.039 0.000 0.624 158 A CB -0.986 18.008 19.000 -0.010 0.000 0.822 158 A HN 0.663 nan 8.150 nan 0.000 0.444 159 Y N 0.568 120.825 120.300 -0.073 0.000 2.109 159 Y HA -0.119 4.431 4.550 -0.000 0.000 0.285 159 Y C 1.951 177.850 175.900 -0.001 0.000 1.131 159 Y CA 1.886 59.967 58.100 -0.032 0.000 1.121 159 Y CB -0.504 37.924 38.460 -0.053 0.000 0.987 159 Y HN 0.182 nan 8.280 nan 0.000 0.495 160 L N 0.158 121.261 121.223 -0.200 0.000 2.127 160 L HA -0.195 4.145 4.340 -0.000 0.000 0.211 160 L C 2.093 178.793 176.870 -0.283 0.000 1.089 160 L CA 1.789 56.511 54.840 -0.196 0.000 0.757 160 L CB -0.490 41.602 42.059 0.054 0.000 0.899 160 L HN 0.339 nan 8.230 nan 0.000 0.434 161 E N -0.716 119.192 120.200 -0.486 0.000 2.340 161 E HA 0.021 4.371 4.350 -0.000 0.000 0.194 161 E C 1.724 178.080 176.600 -0.407 0.000 0.996 161 E CA 0.522 56.397 56.400 -0.875 0.000 0.869 161 E CB 0.267 29.461 29.700 -0.843 0.000 0.835 161 E HN 0.523 nan 8.360 nan 0.000 0.493 162 G N 0.114 108.776 108.800 -0.230 0.000 2.487 162 G HA2 -0.074 3.886 3.960 -0.000 0.000 0.212 162 G HA3 -0.074 3.886 3.960 -0.000 0.000 0.212 162 G C 1.280 176.158 174.900 -0.036 0.000 1.988 162 G CA 0.359 45.399 45.100 -0.101 0.000 0.724 162 G HN 0.003 nan 8.290 nan 0.000 0.755 163 T N 0.504 115.072 114.554 0.023 0.000 2.624 163 T HA -0.317 4.033 4.350 -0.000 0.000 0.266 163 T C 2.314 177.102 174.700 0.146 0.000 1.050 163 T CA 2.107 64.312 62.100 0.174 0.000 1.163 163 T CB -0.694 68.334 68.868 0.266 0.000 0.861 163 T HN 0.395 nan 8.240 nan 0.000 0.443 164 c N 1.443 119.927 118.600 -0.194 0.000 2.413 164 c HA -0.082 4.488 4.570 -0.000 0.000 0.276 164 c C 2.884 177.010 174.090 0.059 0.000 1.236 164 c CA 1.426 57.668 56.329 -0.145 0.000 1.735 164 c CB -1.338 40.941 42.510 -0.384 0.000 2.031 164 c HN 0.593 nan 8.230 nan 0.000 0.474 165 V N -0.810 119.129 119.914 0.042 0.000 2.548 165 V HA -0.071 4.049 4.120 -0.000 0.000 0.249 165 V C 2.142 178.245 176.094 0.015 0.000 1.055 165 V CA 2.254 64.593 62.300 0.065 0.000 1.065 165 V CB -1.053 30.846 31.823 0.126 0.000 0.681 165 V HN 0.609 nan 8.190 nan 0.000 0.462 166 E N -0.180 120.030 120.200 0.018 0.000 2.051 166 E HA -0.170 4.179 4.350 -0.000 0.000 0.192 166 E C 1.836 178.311 176.600 -0.208 0.000 0.991 166 E CA 2.007 58.365 56.400 -0.070 0.000 0.799 166 E CB -0.279 29.391 29.700 -0.051 0.000 0.748 166 E HN 0.771 nan 8.360 nan 0.000 0.449 167 W N 0.577 121.771 121.300 -0.177 0.000 2.436 167 W HA -0.056 4.604 4.660 -0.000 0.000 0.284 167 W C 2.098 178.202 176.519 -0.692 0.000 1.225 167 W CA 0.209 57.314 57.345 -0.399 0.000 1.271 167 W CB -0.369 28.939 29.460 -0.254 0.000 1.114 167 W HN 0.126 nan 8.180 nan 0.000 0.559 168 L N 1.252 122.379 121.223 -0.160 0.000 1.989 168 L HA -0.168 4.172 4.340 -0.000 0.000 0.211 168 L C 2.288 178.954 176.870 -0.342 0.000 1.071 168 L CA 1.982 56.723 54.840 -0.164 0.000 0.749 168 L CB -0.986 41.036 42.059 -0.062 0.000 0.890 168 L HN -0.071 nan 8.230 nan 0.000 0.431 169 R N -0.752 119.556 120.500 -0.320 0.000 2.105 169 R HA -0.204 4.136 4.340 -0.000 0.000 0.239 169 R C 2.465 178.623 176.300 -0.237 0.000 1.135 169 R CA 1.670 57.583 56.100 -0.312 0.000 0.967 169 R CB -0.516 29.777 30.300 -0.011 0.000 0.861 169 R HN 0.449 nan 8.270 nan 0.000 0.442 170 R N 0.136 120.442 120.500 -0.325 0.000 2.081 170 R HA -0.171 4.169 4.340 -0.000 0.000 0.235 170 R C 1.676 177.864 176.300 -0.186 0.000 1.131 170 R CA 1.532 57.443 56.100 -0.314 0.000 0.960 170 R CB -0.167 29.801 30.300 -0.554 0.000 0.856 170 R HN 0.190 nan 8.270 nan 0.000 0.436 171 Y N 1.019 121.198 120.300 -0.203 0.000 2.200 171 Y HA -0.126 4.424 4.550 -0.000 0.000 0.290 171 Y C 2.238 177.765 175.900 -0.622 0.000 1.137 171 Y CA 0.666 58.533 58.100 -0.388 0.000 1.163 171 Y CB -0.780 37.441 38.460 -0.398 0.000 0.988 171 Y HN 0.031 nan 8.280 nan 0.000 0.518 172 L N -0.310 120.674 121.223 -0.397 0.000 2.013 172 L HA -0.233 4.107 4.340 -0.000 0.000 0.212 172 L C 2.528 179.260 176.870 -0.231 0.000 1.073 172 L CA 1.570 56.120 54.840 -0.483 0.000 0.753 172 L CB -0.459 41.018 42.059 -0.970 0.000 0.890 172 L HN 0.192 nan 8.230 nan 0.000 0.432 173 E N 0.138 120.289 120.200 -0.083 0.000 2.047 173 E HA -0.180 4.170 4.350 -0.000 0.000 0.191 173 E C 1.946 178.506 176.600 -0.066 0.000 0.987 173 E CA 1.198 57.604 56.400 0.010 0.000 0.799 173 E CB -0.292 29.434 29.700 0.044 0.000 0.752 173 E HN 0.473 nan 8.360 nan 0.000 0.449 174 N N -0.132 118.509 118.700 -0.099 0.000 2.309 174 N HA -0.085 4.655 4.740 -0.000 0.000 0.182 174 N C 1.366 176.786 175.510 -0.149 0.000 1.018 174 N CA 1.263 54.285 53.050 -0.047 0.000 0.876 174 N CB -0.172 38.367 38.487 0.088 0.000 0.972 174 N HN 0.136 nan 8.380 nan 0.000 0.434 175 G N -0.394 108.101 108.800 -0.508 0.000 3.707 175 G HA2 0.034 3.994 3.960 -0.000 0.000 0.286 175 G HA3 0.034 3.994 3.960 -0.000 0.000 0.286 175 G C 1.075 175.767 174.900 -0.347 0.000 1.112 175 G CA -0.365 44.279 45.100 -0.760 0.000 0.861 175 G HN 0.125 nan 8.290 nan 0.000 0.534 176 K N 0.683 120.981 120.400 -0.170 0.000 2.030 176 K HA -0.278 4.042 4.320 -0.000 0.000 0.222 176 K C 2.207 178.796 176.600 -0.019 0.000 1.056 176 K CA 2.344 58.600 56.287 -0.051 0.000 0.957 176 K CB -0.010 32.486 32.500 -0.007 0.000 0.727 176 K HN 0.381 nan 8.250 nan 0.000 0.452 177 E N -0.936 119.259 120.200 -0.009 0.000 2.085 177 E HA -0.160 4.190 4.350 -0.000 0.000 0.194 177 E C 1.993 178.602 176.600 0.016 0.000 0.994 177 E CA 2.035 58.446 56.400 0.019 0.000 0.801 177 E CB -0.067 29.652 29.700 0.032 0.000 0.743 177 E HN 0.403 nan 8.360 nan 0.000 0.453 178 T N 0.675 115.227 114.554 -0.003 0.000 2.814 178 T HA 0.030 4.380 4.350 -0.000 0.000 0.254 178 T C 1.920 176.606 174.700 -0.024 0.000 1.037 178 T CA 0.724 62.823 62.100 -0.002 0.000 1.143 178 T CB -0.085 68.848 68.868 0.109 0.000 0.866 178 T HN 0.042 nan 8.240 nan 0.000 0.431 179 L N 0.500 121.703 121.223 -0.032 0.000 2.127 179 L HA 0.118 4.458 4.340 -0.000 0.000 0.203 179 L C 2.417 179.421 176.870 0.223 0.000 1.080 179 L CA 1.015 55.903 54.840 0.080 0.000 0.768 179 L CB -0.652 41.345 42.059 -0.103 0.000 0.924 179 L HN 0.190 nan 8.230 nan 0.000 0.444 180 Q N 0.374 120.268 119.800 0.156 0.000 2.444 180 Q HA 0.006 4.346 4.340 -0.000 0.000 0.206 180 Q C 0.787 176.925 176.000 0.229 0.000 0.948 180 Q CA -0.038 55.914 55.803 0.248 0.000 0.946 180 Q CB 0.147 29.012 28.738 0.211 0.000 1.027 180 Q HN 0.304 nan 8.270 nan 0.000 0.513 181 R N 0.785 121.415 120.500 0.216 0.000 2.679 181 R HA 0.179 4.519 4.340 -0.000 0.000 0.269 181 R C -0.657 175.837 176.300 0.323 0.000 1.076 181 R CA 0.612 56.838 56.100 0.209 0.000 1.160 181 R CB 0.917 31.297 30.300 0.134 0.000 1.054 181 R HN -0.128 nan 8.270 nan 0.000 0.507 182 T N 2.113 116.833 114.554 0.278 0.000 3.143 182 T HA 0.234 4.584 4.350 -0.000 0.000 0.312 182 T C -1.795 173.085 174.700 0.299 0.000 0.986 182 T CA -0.895 61.389 62.100 0.307 0.000 1.024 182 T CB 0.951 69.931 68.868 0.187 0.000 1.030 182 T HN 0.619 nan 8.240 nan 0.000 0.448 183 D N 3.501 124.138 120.400 0.395 0.000 2.256 183 D HA 0.571 5.211 4.640 -0.000 0.000 0.240 183 D C 0.066 176.547 176.300 0.302 0.000 1.062 183 D CA -0.270 53.917 54.000 0.312 0.000 0.832 183 D CB 1.906 42.880 40.800 0.290 0.000 1.135 183 D HN 0.774 nan 8.370 nan 0.000 0.484 184 A N 3.632 126.576 122.820 0.207 0.000 2.354 184 A HA 0.473 4.793 4.320 -0.000 0.000 0.269 184 A C -2.162 175.470 177.584 0.081 0.000 1.109 184 A CA -1.101 51.025 52.037 0.148 0.000 0.800 184 A CB 0.131 19.211 19.000 0.135 0.000 1.045 184 A HN 0.331 nan 8.150 nan 0.000 0.489 185 P HA 0.143 nan 4.420 nan 0.000 0.276 185 P C -0.919 176.459 177.300 0.129 0.000 1.235 185 P CA -0.062 63.098 63.100 0.100 0.000 0.772 185 P CB 0.573 32.239 31.700 -0.057 0.000 0.871 186 K N 2.425 122.932 120.400 0.178 0.000 2.127 186 K HA 0.175 4.495 4.320 -0.000 0.000 0.261 186 K C 0.572 177.317 176.600 0.241 0.000 1.129 186 K CA -0.137 56.250 56.287 0.167 0.000 0.993 186 K CB -0.266 32.316 32.500 0.137 0.000 1.410 186 K HN 0.491 nan 8.250 nan 0.000 0.380 187 T N 0.828 115.501 114.554 0.199 0.000 2.904 187 T HA 0.351 4.701 4.350 -0.000 0.000 0.290 187 T C -0.076 174.796 174.700 0.286 0.000 1.018 187 T CA -0.718 61.507 62.100 0.209 0.000 1.075 187 T CB 0.687 69.614 68.868 0.097 0.000 0.986 187 T HN 0.785 nan 8.240 nan 0.000 0.523 188 H N -0.888 118.265 119.070 0.138 0.000 2.935 188 H HA 0.600 5.156 4.556 -0.000 0.000 0.297 188 H C -1.553 173.870 175.328 0.160 0.000 1.423 188 H CA -1.233 54.888 56.048 0.121 0.000 1.161 188 H CB 0.804 30.612 29.762 0.075 0.000 1.841 188 H HN 0.601 nan 8.280 nan 0.000 0.506 189 M N 0.716 120.360 119.600 0.072 0.000 2.852 189 M HA 0.665 5.145 4.480 -0.000 0.000 0.301 189 M C -0.992 175.317 176.300 0.015 0.000 1.229 189 M CA -0.679 54.613 55.300 -0.013 0.000 0.832 189 M CB 2.682 35.251 32.600 -0.052 0.000 1.726 189 M HN 0.940 nan 8.290 nan 0.000 0.497 190 T N -1.804 112.702 114.554 -0.081 0.000 2.942 190 T HA 0.347 4.697 4.350 -0.000 0.000 0.327 190 T C -1.401 173.207 174.700 -0.153 0.000 1.360 190 T CA -0.811 61.253 62.100 -0.059 0.000 1.055 190 T CB 1.585 70.473 68.868 0.033 0.000 1.261 190 T HN 0.749 nan 8.240 nan 0.000 0.485 191 H N 1.709 120.663 119.070 -0.193 0.000 2.646 191 H HA 0.320 4.876 4.556 0.000 0.000 0.328 191 H C -1.410 173.924 175.328 0.011 0.000 0.998 191 H CA -0.339 55.609 56.048 -0.166 0.000 1.225 191 H CB 0.976 30.689 29.762 -0.082 0.000 1.457 191 H HN 0.776 nan 8.280 nan 0.000 0.505 192 H N 4.102 122.879 119.070 -0.488 0.000 2.638 192 H HA 0.358 4.914 4.556 -0.000 0.000 0.303 192 H C -0.784 174.246 175.328 -0.496 0.000 1.034 192 H CA -0.492 55.318 56.048 -0.398 0.000 1.225 192 H CB 0.906 30.548 29.762 -0.201 0.000 1.394 192 H HN 0.768 nan 8.280 nan 0.000 0.477 193 A N 4.753 126.973 122.820 -0.999 0.000 2.491 193 A HA 0.164 4.484 4.320 -0.000 0.000 0.261 193 A C 0.869 178.124 177.584 -0.548 0.000 1.101 193 A CA -0.275 51.401 52.037 -0.603 0.000 0.772 193 A CB 0.337 19.171 19.000 -0.276 0.000 1.043 193 A HN 0.614 nan 8.150 nan 0.000 0.501 194 V N 2.495 122.229 119.914 -0.301 0.000 2.492 194 V HA 0.069 4.189 4.120 -0.000 0.000 0.241 194 V C 1.316 177.340 176.094 -0.116 0.000 1.041 194 V CA 1.940 64.140 62.300 -0.167 0.000 1.057 194 V CB -0.511 31.226 31.823 -0.143 0.000 0.711 194 V HN 1.137 nan 8.190 nan 0.000 0.468 195 S N -0.450 115.181 115.700 -0.116 0.000 2.757 195 S HA 0.206 4.676 4.470 -0.000 0.000 0.285 195 S C 0.134 174.742 174.600 0.013 0.000 1.196 195 S CA 0.104 58.290 58.200 -0.024 0.000 0.856 195 S CB 1.059 64.283 63.200 0.040 0.000 1.212 195 S HN 0.268 nan 8.310 nan 0.000 0.516 196 D N 0.503 120.966 120.400 0.105 0.000 2.310 196 D HA -0.087 4.553 4.640 -0.000 0.000 0.212 196 D C 1.147 177.540 176.300 0.155 0.000 0.965 196 D CA 1.703 55.767 54.000 0.107 0.000 0.879 196 D CB -0.603 40.250 40.800 0.088 0.000 0.921 196 D HN 0.814 nan 8.370 nan 0.000 0.510 197 H N -1.497 117.562 119.070 -0.019 0.000 2.916 197 H HA 0.484 5.040 4.556 -0.000 0.000 0.262 197 H C -0.756 174.553 175.328 -0.032 0.000 1.178 197 H CA -0.534 55.501 56.048 -0.021 0.000 1.090 197 H CB -0.222 29.529 29.762 -0.018 0.000 1.657 197 H HN 0.053 nan 8.280 nan 0.000 0.601 198 E N 1.041 121.055 120.200 -0.309 0.000 2.302 198 E HA 0.656 5.006 4.350 -0.000 0.000 0.263 198 E C -1.308 175.165 176.600 -0.213 0.000 0.897 198 E CA -0.599 55.617 56.400 -0.308 0.000 0.809 198 E CB 2.232 31.675 29.700 -0.428 0.000 1.270 198 E HN 0.470 nan 8.360 nan 0.000 0.410 199 A N 2.342 125.054 122.820 -0.180 0.000 2.356 199 A HA 0.829 5.149 4.320 -0.000 0.000 0.323 199 A C -0.555 176.878 177.584 -0.251 0.000 1.119 199 A CA -0.583 51.329 52.037 -0.209 0.000 0.790 199 A CB 1.773 20.774 19.000 0.001 0.000 1.273 199 A HN 0.403 nan 8.150 nan 0.000 0.452 200 T N 2.282 116.640 114.554 -0.327 0.000 2.847 200 T HA 0.517 4.867 4.350 -0.000 0.000 0.291 200 T C -0.689 173.851 174.700 -0.266 0.000 0.998 200 T CA -0.117 61.825 62.100 -0.263 0.000 0.967 200 T CB 0.442 69.195 68.868 -0.192 0.000 0.954 200 T HN 0.458 nan 8.240 nan 0.000 0.441 201 L N 3.263 124.329 121.223 -0.262 0.000 2.295 201 L HA 0.656 4.995 4.340 -0.000 0.000 0.285 201 L C 0.324 177.200 176.870 0.009 0.000 1.035 201 L CA -0.845 53.864 54.840 -0.219 0.000 0.806 201 L CB 1.463 43.303 42.059 -0.365 0.000 1.214 201 L HN 0.373 nan 8.230 nan 0.000 0.426 202 R N 2.275 122.784 120.500 0.015 0.000 2.409 202 R HA 0.378 4.718 4.340 -0.000 0.000 0.313 202 R C -1.044 175.258 176.300 0.004 0.000 0.953 202 R CA -0.393 55.697 56.100 -0.017 0.000 0.849 202 R CB 1.390 31.520 30.300 -0.284 0.000 1.171 202 R HN 0.712 nan 8.270 nan 0.000 0.458 203 c N 5.428 123.990 118.600 -0.064 0.000 2.593 203 c HA 0.407 4.977 4.570 -0.000 0.000 0.409 203 c C -0.896 173.024 174.090 -0.282 0.000 1.304 203 c CA -0.270 55.914 56.329 -0.242 0.000 2.007 203 c CB -0.379 41.785 42.510 -0.578 0.000 2.614 203 c HN 0.883 nan 8.230 nan 0.000 0.585 204 W N 4.240 125.388 121.300 -0.254 0.000 2.647 204 W HA 0.570 5.230 4.660 -0.000 0.000 0.328 204 W C -0.274 176.226 176.519 -0.033 0.000 1.018 204 W CA -0.284 56.957 57.345 -0.174 0.000 1.245 204 W CB 1.270 30.401 29.460 -0.548 0.000 1.356 204 W HN 0.929 nan 8.180 nan 0.000 0.443 205 A N 5.118 128.126 122.820 0.314 0.000 2.288 205 A HA 0.942 5.262 4.320 -0.000 0.000 0.320 205 A C -1.176 176.758 177.584 0.583 0.000 1.217 205 A CA -0.424 51.816 52.037 0.339 0.000 0.840 205 A CB 0.591 19.660 19.000 0.116 0.000 1.179 205 A HN 0.685 nan 8.150 nan 0.000 0.504 206 L N 1.121 122.645 121.223 0.502 0.000 2.424 206 L HA 0.548 4.888 4.340 -0.000 0.000 0.258 206 L C 0.714 177.719 176.870 0.225 0.000 0.995 206 L CA -0.828 54.220 54.840 0.345 0.000 0.821 206 L CB 2.100 44.343 42.059 0.306 0.000 1.383 206 L HN 0.779 nan 8.230 nan 0.000 0.410 207 S N 0.907 116.625 115.700 0.031 0.000 3.635 207 S HA -0.194 4.275 4.470 -0.000 0.000 0.328 207 S C -0.336 174.312 174.600 0.079 0.000 1.135 207 S CA 0.920 59.128 58.200 0.013 0.000 0.942 207 S CB -1.332 61.904 63.200 0.059 0.000 0.930 207 S HN 0.531 nan 8.310 nan 0.000 0.512 208 F N -0.420 119.584 119.950 0.089 0.000 2.432 208 F HA 0.846 5.372 4.527 -0.000 0.000 0.329 208 F C -0.508 175.473 175.800 0.301 0.000 1.076 208 F CA -1.461 56.548 58.000 0.015 0.000 1.018 208 F CB 0.707 39.461 39.000 -0.410 0.000 1.201 208 F HN 0.093 nan 8.300 nan 0.000 0.489 209 Y N 3.398 123.975 120.300 0.462 0.000 2.442 209 Y HA 0.496 5.045 4.550 -0.000 0.000 0.330 209 Y C -2.910 173.280 175.900 0.484 0.000 1.100 209 Y CA -2.444 55.942 58.100 0.477 0.000 1.034 209 Y CB 2.336 40.987 38.460 0.319 0.000 1.285 209 Y HN 0.537 nan 8.280 nan 0.000 0.440 210 P HA 0.163 nan 4.420 nan 0.000 0.293 210 P C -0.142 177.138 177.300 -0.034 0.000 1.298 210 P CA 0.429 63.072 63.100 -0.761 0.000 0.757 210 P CB 0.881 32.154 31.700 -0.712 0.000 1.262 211 A N -1.211 121.383 122.820 -0.378 0.000 2.119 211 A HA -0.067 4.253 4.320 -0.000 0.000 0.216 211 A C 1.107 178.660 177.584 -0.051 0.000 1.152 211 A CA 0.651 52.473 52.037 -0.358 0.000 0.708 211 A CB -1.112 17.161 19.000 -1.212 0.000 0.805 211 A HN 0.601 nan 8.150 nan 0.000 0.460 212 E N 0.227 120.344 120.200 -0.137 0.000 2.493 212 E HA 0.330 4.680 4.350 -0.000 0.000 0.255 212 E C -0.491 176.053 176.600 -0.092 0.000 0.999 212 E CA 0.559 56.872 56.400 -0.144 0.000 0.934 212 E CB -0.154 29.423 29.700 -0.206 0.000 0.940 212 E HN 0.427 nan 8.360 nan 0.000 0.473 213 I N 3.149 123.650 120.570 -0.115 0.000 2.842 213 I HA 0.315 4.485 4.170 -0.000 0.000 0.296 213 I C -1.503 174.524 176.117 -0.149 0.000 1.538 213 I CA -0.350 60.853 61.300 -0.162 0.000 0.994 213 I CB 2.255 40.010 38.000 -0.409 0.000 1.372 213 I HN 0.495 nan 8.210 nan 0.000 0.478 214 T N 6.417 120.885 114.554 -0.144 0.000 2.949 214 T HA 0.505 4.855 4.350 -0.000 0.000 0.300 214 T C -0.895 173.733 174.700 -0.120 0.000 0.988 214 T CA -0.414 61.618 62.100 -0.114 0.000 0.993 214 T CB 1.197 70.013 68.868 -0.086 0.000 0.984 214 T HN 0.257 nan 8.240 nan 0.000 0.442 215 L N 3.253 124.399 121.223 -0.129 0.000 2.307 215 L HA 0.650 4.990 4.340 -0.000 0.000 0.284 215 L C -0.062 176.731 176.870 -0.127 0.000 1.023 215 L CA -0.631 54.114 54.840 -0.160 0.000 0.810 215 L CB 1.703 43.638 42.059 -0.207 0.000 1.231 215 L HN 0.627 nan 8.230 nan 0.000 0.423 216 T N 0.928 115.409 114.554 -0.121 0.000 2.881 216 T HA 0.316 4.666 4.350 -0.000 0.000 0.290 216 T C -1.079 173.578 174.700 -0.073 0.000 1.000 216 T CA -0.454 61.631 62.100 -0.025 0.000 0.978 216 T CB 1.165 70.088 68.868 0.092 0.000 0.997 216 T HN 0.379 nan 8.240 nan 0.000 0.443 217 W N 2.398 123.696 121.300 -0.002 0.000 2.361 217 W HA 0.561 5.221 4.660 -0.000 0.000 0.309 217 W C 0.338 176.821 176.519 -0.061 0.000 1.122 217 W CA -0.439 56.884 57.345 -0.036 0.000 1.208 217 W CB 1.079 30.555 29.460 0.027 0.000 1.246 217 W HN 0.445 nan 8.180 nan 0.000 0.490 218 Q N 2.750 122.682 119.800 0.220 0.000 2.309 218 Q HA 0.275 4.615 4.340 -0.000 0.000 0.273 218 Q C -0.698 175.255 176.000 -0.078 0.000 1.040 218 Q CA -0.956 54.883 55.803 0.060 0.000 0.834 218 Q CB 2.101 30.959 28.738 0.199 0.000 1.345 218 Q HN 0.402 nan 8.270 nan 0.000 0.414 219 R N 3.293 123.645 120.500 -0.246 0.000 2.666 219 R HA 0.117 4.457 4.340 -0.000 0.000 0.275 219 R C -0.916 175.324 176.300 -0.100 0.000 1.266 219 R CA 0.139 56.050 56.100 -0.314 0.000 1.401 219 R CB 0.070 29.966 30.300 -0.674 0.000 1.145 219 R HN 0.784 nan 8.270 nan 0.000 0.581 220 D N 2.337 122.739 120.400 0.003 0.000 2.882 220 D HA -0.218 4.422 4.640 -0.000 0.000 0.229 220 D C 0.675 176.996 176.300 0.034 0.000 1.167 220 D CA 1.732 55.758 54.000 0.043 0.000 0.759 220 D CB -0.765 40.054 40.800 0.032 0.000 1.088 220 D HN 0.938 nan 8.370 nan 0.000 0.425 221 G N -0.962 107.860 108.800 0.036 0.000 2.551 221 G HA2 -0.201 3.759 3.960 -0.000 0.000 0.186 221 G HA3 -0.201 3.759 3.960 -0.000 0.000 0.186 221 G C -0.093 174.809 174.900 0.003 0.000 1.002 221 G CA -0.321 44.794 45.100 0.026 0.000 0.723 221 G HN 0.222 nan 8.290 nan 0.000 0.481 222 E N 1.706 121.884 120.200 -0.036 0.000 2.366 222 E HA 0.263 4.613 4.350 -0.000 0.000 0.266 222 E C -0.704 175.873 176.600 -0.039 0.000 1.015 222 E CA 0.039 56.402 56.400 -0.063 0.000 0.906 222 E CB 0.695 30.306 29.700 -0.148 0.000 0.979 222 E HN 0.352 nan 8.360 nan 0.000 0.443 223 D N 3.397 123.791 120.400 -0.011 0.000 2.600 223 D HA -0.010 4.630 4.640 -0.000 0.000 0.226 223 D C 0.938 177.250 176.300 0.020 0.000 1.119 223 D CA 0.059 54.069 54.000 0.017 0.000 1.051 223 D CB 0.330 41.141 40.800 0.018 0.000 1.106 223 D HN 0.145 nan 8.370 nan 0.000 0.491 224 Q N -0.059 119.753 119.800 0.020 0.000 2.311 224 Q HA -0.056 4.284 4.340 -0.000 0.000 0.203 224 Q C 1.570 177.639 176.000 0.115 0.000 0.954 224 Q CA 0.776 56.605 55.803 0.045 0.000 0.885 224 Q CB 0.030 28.764 28.738 -0.007 0.000 0.963 224 Q HN 0.380 nan 8.270 nan 0.000 0.471 225 T N 1.377 116.020 114.554 0.148 0.000 2.946 225 T HA -0.152 4.198 4.350 -0.000 0.000 0.271 225 T C 1.631 176.388 174.700 0.095 0.000 1.104 225 T CA 0.792 62.985 62.100 0.154 0.000 1.114 225 T CB 0.008 68.949 68.868 0.121 0.000 0.867 225 T HN 0.224 nan 8.240 nan 0.000 0.513 226 Q N 0.791 120.632 119.800 0.068 0.000 2.224 226 Q HA -0.092 4.248 4.340 -0.000 0.000 0.203 226 Q C 0.468 176.495 176.000 0.046 0.000 0.970 226 Q CA 1.004 56.835 55.803 0.045 0.000 0.865 226 Q CB 0.126 28.884 28.738 0.033 0.000 0.922 226 Q HN 0.531 nan 8.270 nan 0.000 0.445 227 D N 0.262 120.697 120.400 0.059 0.000 2.804 227 D HA 0.144 4.784 4.640 -0.000 0.000 0.308 227 D C -0.712 175.630 176.300 0.070 0.000 1.371 227 D CA 0.057 54.088 54.000 0.052 0.000 0.823 227 D CB 0.942 41.766 40.800 0.039 0.000 1.126 227 D HN -0.063 nan 8.370 nan 0.000 0.467 228 T N 0.654 115.272 114.554 0.106 0.000 2.855 228 T HA 0.281 4.631 4.350 -0.000 0.000 0.281 228 T C -0.062 174.720 174.700 0.137 0.000 1.007 228 T CA -0.528 61.673 62.100 0.168 0.000 1.009 228 T CB 2.685 71.737 68.868 0.307 0.000 0.983 228 T HN -0.111 nan 8.240 nan 0.000 0.455 229 E N 2.396 122.698 120.200 0.170 0.000 2.167 229 E HA 0.490 4.840 4.350 -0.000 0.000 0.284 229 E C -1.551 175.110 176.600 0.103 0.000 1.016 229 E CA -0.398 56.081 56.400 0.131 0.000 0.817 229 E CB 0.269 30.081 29.700 0.186 0.000 1.080 229 E HN 0.341 nan 8.360 nan 0.000 0.397 230 L N 4.945 126.132 121.223 -0.060 0.000 2.362 230 L HA 0.452 4.792 4.340 -0.000 0.000 0.275 230 L C -0.736 175.913 176.870 -0.367 0.000 0.998 230 L CA -1.098 53.621 54.840 -0.201 0.000 0.820 230 L CB 1.948 43.935 42.059 -0.119 0.000 1.270 230 L HN 0.505 nan 8.230 nan 0.000 0.415 231 V N -0.726 118.795 119.914 -0.656 0.000 2.644 231 V HA 0.482 4.602 4.120 -0.000 0.000 0.295 231 V C 0.235 176.108 176.094 -0.369 0.000 1.053 231 V CA -0.889 61.046 62.300 -0.608 0.000 0.987 231 V CB 1.212 32.447 31.823 -0.981 0.000 1.006 231 V HN 0.740 nan 8.190 nan 0.000 0.472 232 E N 1.785 121.837 120.200 -0.247 0.000 2.465 232 E HA 0.076 4.426 4.350 -0.000 0.000 0.260 232 E C 0.075 176.603 176.600 -0.119 0.000 0.980 232 E CA 0.160 56.469 56.400 -0.152 0.000 0.927 232 E CB 0.429 30.062 29.700 -0.112 0.000 0.934 232 E HN 0.838 nan 8.360 nan 0.000 0.459 233 T N 4.782 119.301 114.554 -0.058 0.000 2.822 233 T HA -0.021 4.329 4.350 -0.000 0.000 0.288 233 T C 0.363 175.115 174.700 0.086 0.000 0.991 233 T CA 0.363 62.490 62.100 0.045 0.000 1.176 233 T CB -0.039 68.884 68.868 0.092 0.000 0.951 233 T HN 0.380 nan 8.240 nan 0.000 0.526 234 R N 4.234 124.798 120.500 0.107 0.000 2.720 234 R HA 0.620 4.960 4.340 -0.000 0.000 0.272 234 R C -3.035 173.347 176.300 0.136 0.000 0.991 234 R CA -2.451 53.712 56.100 0.105 0.000 1.010 234 R CB 0.941 31.260 30.300 0.032 0.000 1.141 234 R HN 0.263 nan 8.270 nan 0.000 0.494 235 P HA 0.135 nan 4.420 nan 0.000 0.284 235 P C -0.377 176.808 177.300 -0.192 0.000 1.253 235 P CA -0.308 62.657 63.100 -0.226 0.000 0.800 235 P CB 1.856 33.453 31.700 -0.172 0.000 0.961 236 A N 2.814 125.468 122.820 -0.277 0.000 1.984 236 A HA 0.365 4.685 4.320 -0.000 0.000 0.214 236 A C 1.588 179.087 177.584 -0.142 0.000 1.173 236 A CA 1.422 53.362 52.037 -0.161 0.000 0.673 236 A CB -1.094 17.810 19.000 -0.160 0.000 0.830 236 A HN 0.674 nan 8.150 nan 0.000 0.453 237 G N -0.219 108.466 108.800 -0.191 0.000 2.229 237 G HA2 -0.183 3.777 3.960 -0.000 0.000 0.189 237 G HA3 -0.183 3.777 3.960 -0.000 0.000 0.189 237 G C 0.076 174.898 174.900 -0.130 0.000 1.000 237 G CA 0.652 45.668 45.100 -0.139 0.000 0.663 237 G HN 0.784 nan 8.290 nan 0.000 0.493 238 D N -0.584 119.726 120.400 -0.150 0.000 2.571 238 D HA 0.470 5.110 4.640 -0.000 0.000 0.239 238 D C 1.549 177.766 176.300 -0.137 0.000 1.267 238 D CA 0.251 54.180 54.000 -0.118 0.000 0.823 238 D CB -0.146 40.600 40.800 -0.089 0.000 1.056 238 D HN 1.484 nan 8.370 nan 0.000 0.494 239 G N 0.024 108.709 108.800 -0.192 0.000 2.175 239 G HA2 -0.246 3.714 3.960 -0.000 0.000 0.244 239 G HA3 -0.246 3.714 3.960 -0.000 0.000 0.244 239 G C 0.456 175.233 174.900 -0.205 0.000 0.982 239 G CA 0.408 45.398 45.100 -0.184 0.000 0.641 239 G HN 0.823 nan 8.290 nan 0.000 0.527 240 T N -1.530 112.847 114.554 -0.295 0.000 2.949 240 T HA 0.828 5.178 4.350 -0.000 0.000 0.287 240 T C -0.330 173.983 174.700 -0.644 0.000 1.034 240 T CA -0.902 61.056 62.100 -0.237 0.000 1.018 240 T CB 2.364 71.166 68.868 -0.109 0.000 1.135 240 T HN 0.400 nan 8.240 nan 0.000 0.532 241 F N -0.278 119.422 119.950 -0.418 0.000 2.598 241 F HA 0.677 5.204 4.527 -0.000 0.000 0.327 241 F C 0.276 175.501 175.800 -0.958 0.000 1.057 241 F CA -0.990 56.643 58.000 -0.611 0.000 0.957 241 F CB 2.334 40.998 39.000 -0.559 0.000 1.278 241 F HN 0.557 nan 8.300 nan 0.000 0.484 242 Q N 1.033 120.683 119.800 -0.249 0.000 2.389 242 Q HA 0.625 4.965 4.340 -0.000 0.000 0.277 242 Q C -1.396 174.745 176.000 0.235 0.000 1.082 242 Q CA -1.234 54.600 55.803 0.052 0.000 0.810 242 Q CB 3.743 32.582 28.738 0.169 0.000 1.374 242 Q HN 0.545 nan 8.270 nan 0.000 0.422 243 K N 1.671 122.271 120.400 0.333 0.000 2.587 243 K HA 0.515 4.835 4.320 -0.000 0.000 0.276 243 K C -2.042 174.542 176.600 -0.025 0.000 0.956 243 K CA -0.596 55.741 56.287 0.083 0.000 0.857 243 K CB 1.908 34.500 32.500 0.154 0.000 1.431 243 K HN 0.786 nan 8.250 nan 0.000 0.420 244 W N 0.879 121.962 121.300 -0.362 0.000 3.137 244 W HA 0.796 5.456 4.660 -0.000 0.000 0.324 244 W C -2.097 174.179 176.519 -0.406 0.000 1.253 244 W CA -1.029 55.946 57.345 -0.617 0.000 1.183 244 W CB 1.269 29.855 29.460 -1.457 0.000 1.424 244 W HN 0.706 nan 8.180 nan 0.000 0.566 245 A N 1.387 124.358 122.820 0.251 0.000 2.449 245 A HA 0.944 5.264 4.320 -0.000 0.000 0.302 245 A C -1.481 176.394 177.584 0.485 0.000 1.048 245 A CA -0.408 51.819 52.037 0.318 0.000 0.708 245 A CB 1.493 20.503 19.000 0.017 0.000 1.274 245 A HN 1.548 nan 8.150 nan 0.000 0.410 246 A N 0.795 123.948 122.820 0.555 0.000 2.515 246 A HA 0.814 5.134 4.320 -0.000 0.000 0.298 246 A C -0.747 176.951 177.584 0.190 0.000 1.059 246 A CA -0.201 52.070 52.037 0.390 0.000 0.698 246 A CB 1.405 20.442 19.000 0.060 0.000 1.289 246 A HN 2.137 nan 8.150 nan 0.000 0.404 247 V N -0.269 119.582 119.914 -0.105 0.000 2.876 247 V HA 0.800 4.920 4.120 -0.000 0.000 0.312 247 V C 0.084 176.029 176.094 -0.248 0.000 1.085 247 V CA -0.808 61.367 62.300 -0.208 0.000 0.945 247 V CB 1.371 32.970 31.823 -0.373 0.000 1.017 247 V HN 1.384 nan 8.190 nan 0.000 0.428 248 V N 0.990 120.800 119.914 -0.173 0.000 2.338 248 V HA 0.563 4.683 4.120 -0.000 0.000 0.255 248 V C 0.015 175.973 176.094 -0.227 0.000 1.082 248 V CA -0.338 61.854 62.300 -0.180 0.000 0.951 248 V CB 0.262 32.016 31.823 -0.116 0.000 1.102 248 V HN 0.648 nan 8.190 nan 0.000 0.489 249 V N 6.745 126.462 119.914 -0.328 0.000 2.370 249 V HA 0.381 4.501 4.120 -0.000 0.000 0.279 249 V C -2.102 173.842 176.094 -0.249 0.000 1.029 249 V CA -1.892 60.161 62.300 -0.412 0.000 0.870 249 V CB 1.294 32.663 31.823 -0.757 0.000 0.984 249 V HN 0.682 nan 8.190 nan 0.000 0.451 250 P HA 0.114 nan 4.420 nan 0.000 0.267 250 P C 0.095 177.353 177.300 -0.070 0.000 1.205 250 P CA 0.163 63.208 63.100 -0.093 0.000 0.765 250 P CB 0.379 32.054 31.700 -0.042 0.000 0.828 251 S N 2.550 118.233 115.700 -0.028 0.000 2.702 251 S HA 0.198 4.668 4.470 -0.000 0.000 0.314 251 S C 1.520 176.122 174.600 0.003 0.000 1.244 251 S CA 1.336 59.540 58.200 0.008 0.000 1.058 251 S CB -0.637 62.585 63.200 0.037 0.000 0.783 251 S HN 0.906 nan 8.310 nan 0.000 0.503 252 G N 3.257 112.058 108.800 0.001 0.000 2.792 252 G HA2 -0.219 3.741 3.960 -0.000 0.000 0.201 252 G HA3 -0.219 3.741 3.960 -0.000 0.000 0.201 252 G C 0.643 175.549 174.900 0.009 0.000 1.322 252 G CA 0.098 45.200 45.100 0.002 0.000 0.910 252 G HN 0.562 nan 8.290 nan 0.000 0.535 253 Q N 1.719 121.518 119.800 -0.001 0.000 2.436 253 Q HA 0.194 4.534 4.340 -0.000 0.000 0.209 253 Q C 2.241 178.248 176.000 0.012 0.000 0.965 253 Q CA 1.570 57.398 55.803 0.042 0.000 0.910 253 Q CB -0.201 28.586 28.738 0.082 0.000 0.980 253 Q HN 0.896 nan 8.270 nan 0.000 0.491 254 E N 0.747 120.898 120.200 -0.083 0.000 2.130 254 E HA -0.352 3.998 4.350 -0.000 0.000 0.196 254 E C 1.543 178.264 176.600 0.201 0.000 0.998 254 E CA 1.533 57.900 56.400 -0.054 0.000 0.806 254 E CB -0.335 29.425 29.700 0.101 0.000 0.738 254 E HN 0.626 nan 8.360 nan 0.000 0.459 255 Q N 0.630 120.525 119.800 0.159 0.000 2.436 255 Q HA 0.014 4.354 4.340 -0.000 0.000 0.209 255 Q C 1.983 178.093 176.000 0.183 0.000 0.965 255 Q CA 0.758 56.648 55.803 0.145 0.000 0.910 255 Q CB 0.009 28.751 28.738 0.007 0.000 0.980 255 Q HN 0.157 nan 8.270 nan 0.000 0.491 256 R N -0.812 119.822 120.500 0.223 0.000 2.246 256 R HA 0.105 4.445 4.340 -0.000 0.000 0.199 256 R C -0.311 176.144 176.300 0.257 0.000 0.984 256 R CA -0.022 56.205 56.100 0.210 0.000 1.015 256 R CB 0.361 30.769 30.300 0.180 0.000 0.930 256 R HN 0.208 nan 8.270 nan 0.000 0.475 257 Y N 0.939 121.282 120.300 0.071 0.000 2.359 257 Y HA 0.075 4.625 4.550 -0.000 0.000 0.330 257 Y C 0.684 176.714 175.900 0.216 0.000 1.143 257 Y CA -0.272 57.868 58.100 0.068 0.000 1.318 257 Y CB 1.160 39.535 38.460 -0.140 0.000 1.234 257 Y HN -0.059 nan 8.280 nan 0.000 0.522 258 T N -0.219 114.551 114.554 0.360 0.000 2.909 258 T HA 0.487 4.837 4.350 -0.000 0.000 0.299 258 T C -0.863 173.906 174.700 0.115 0.000 1.073 258 T CA -0.932 61.331 62.100 0.272 0.000 0.999 258 T CB 1.185 70.101 68.868 0.080 0.000 1.098 258 T HN 0.735 nan 8.240 nan 0.000 0.477 259 c N 2.875 121.373 118.600 -0.170 0.000 2.364 259 c HA 0.691 5.261 4.570 -0.000 0.000 0.356 259 c C -0.694 173.085 174.090 -0.518 0.000 1.201 259 c CA -0.306 55.617 56.329 -0.676 0.000 2.227 259 c CB -0.294 41.573 42.510 -1.071 0.000 2.387 259 c HN 0.993 nan 8.230 nan 0.000 0.546 260 H N 3.451 122.391 119.070 -0.216 0.000 2.589 260 H HA 0.471 5.027 4.556 -0.000 0.000 0.335 260 H C -0.653 174.581 175.328 -0.158 0.000 1.019 260 H CA -0.236 55.735 56.048 -0.128 0.000 1.213 260 H CB 1.521 31.238 29.762 -0.075 0.000 1.472 260 H HN 0.476 nan 8.280 nan 0.000 0.508 261 V N 4.041 123.954 119.914 -0.001 0.000 2.398 261 V HA 0.202 4.321 4.120 -0.000 0.000 0.286 261 V C 0.235 176.305 176.094 -0.039 0.000 1.026 261 V CA -0.642 61.620 62.300 -0.062 0.000 0.868 261 V CB 1.912 33.694 31.823 -0.068 0.000 0.982 261 V HN 0.632 nan 8.190 nan 0.000 0.443 262 Q N 5.129 124.888 119.800 -0.067 0.000 2.327 262 Q HA 0.417 4.757 4.340 -0.000 0.000 0.270 262 Q C -1.669 174.310 176.000 -0.035 0.000 1.022 262 Q CA -0.387 55.385 55.803 -0.053 0.000 0.773 262 Q CB 1.385 30.081 28.738 -0.069 0.000 1.251 262 Q HN 0.969 nan 8.270 nan 0.000 0.457 263 H N 2.585 121.577 119.070 -0.130 0.000 3.079 263 H HA 0.074 4.630 4.556 -0.000 0.000 0.356 263 H C -0.031 175.253 175.328 -0.073 0.000 1.221 263 H CA -0.008 55.957 56.048 -0.138 0.000 1.185 263 H CB 1.638 31.293 29.762 -0.178 0.000 1.882 263 H HN 0.831 nan 8.280 nan 0.000 0.543 264 E N 1.686 121.562 120.200 -0.540 0.000 2.515 264 E HA -0.001 4.349 4.350 -0.000 0.000 0.201 264 E C 0.844 177.400 176.600 -0.075 0.000 1.071 264 E CA 0.788 57.024 56.400 -0.274 0.000 0.880 264 E CB 0.091 29.610 29.700 -0.303 0.000 0.828 264 E HN 0.581 nan 8.360 nan 0.000 0.540 265 G N 1.182 110.056 108.800 0.123 0.000 3.434 265 G HA2 0.293 4.253 3.960 -0.000 0.000 0.258 265 G HA3 0.293 4.253 3.960 -0.000 0.000 0.258 265 G C -0.021 174.976 174.900 0.161 0.000 1.128 265 G CA -0.405 44.824 45.100 0.215 0.000 0.792 265 G HN 0.067 nan 8.290 nan 0.000 0.539 266 L N 0.299 121.589 121.223 0.112 0.000 2.372 266 L HA 0.340 4.680 4.340 -0.000 0.000 0.274 266 L C -1.691 175.203 176.870 0.039 0.000 0.988 266 L CA -1.808 53.076 54.840 0.075 0.000 0.833 266 L CB 2.549 44.651 42.059 0.072 0.000 1.236 266 L HN -0.112 nan 8.230 nan 0.000 0.410 267 P HA -0.084 nan 4.420 nan 0.000 0.213 267 P C -0.482 176.824 177.300 0.010 0.000 1.170 267 P CA 1.308 64.420 63.100 0.020 0.000 0.898 267 P CB 0.259 31.973 31.700 0.023 0.000 0.787 268 K N -0.586 119.823 120.400 0.015 0.000 2.221 268 K HA 0.407 4.727 4.320 -0.000 0.000 0.258 268 K C -2.617 173.989 176.600 0.009 0.000 0.944 268 K CA -2.249 54.042 56.287 0.007 0.000 0.823 268 K CB 0.833 33.340 32.500 0.011 0.000 1.113 268 K HN -0.162 nan 8.250 nan 0.000 0.431 269 P HA -0.045 nan 4.420 nan 0.000 0.258 269 P C -0.615 176.701 177.300 0.027 0.000 1.187 269 P CA 0.197 63.294 63.100 -0.005 0.000 0.767 269 P CB 0.299 31.972 31.700 -0.046 0.000 0.770 270 L N 3.200 124.447 121.223 0.040 0.000 2.485 270 L HA 0.128 4.468 4.340 -0.000 0.000 0.275 270 L C 0.737 177.673 176.870 0.110 0.000 1.207 270 L CA 0.817 55.694 54.840 0.061 0.000 0.855 270 L CB 0.234 42.319 42.059 0.043 0.000 1.114 270 L HN 0.322 nan 8.230 nan 0.000 0.485 271 T N 4.628 119.256 114.554 0.122 0.000 2.906 271 T HA 0.456 4.806 4.350 -0.000 0.000 0.302 271 T C -0.294 174.460 174.700 0.090 0.000 1.002 271 T CA -0.453 61.740 62.100 0.154 0.000 0.988 271 T CB 0.661 69.672 68.868 0.239 0.000 0.972 271 T HN 0.270 nan 8.240 nan 0.000 0.447 272 L N 4.437 125.688 121.223 0.047 0.000 2.275 272 L HA 0.586 4.926 4.340 -0.000 0.000 0.288 272 L C 0.253 177.216 176.870 0.155 0.000 1.046 272 L CA -0.963 53.932 54.840 0.092 0.000 0.805 272 L CB 1.000 43.099 42.059 0.067 0.000 1.193 272 L HN 0.448 nan 8.230 nan 0.000 0.426 273 R N 2.308 122.922 120.500 0.191 0.000 2.536 273 R HA 0.428 4.767 4.340 -0.000 0.000 0.279 273 R C -0.644 175.871 176.300 0.359 0.000 1.001 273 R CA -0.428 55.816 56.100 0.241 0.000 1.027 273 R CB 1.547 31.946 30.300 0.165 0.000 1.096 273 R HN 0.614 nan 8.270 nan 0.000 0.502 274 W N 0.000 121.372 121.300 0.120 0.000 2.388 274 W HA 0.000 4.660 4.660 -0.000 0.000 0.303 274 W CA 0.000 57.399 57.345 0.090 0.000 1.226 274 W CB 0.000 29.523 29.460 0.104 0.000 1.126 274 W HN 0.000 nan 8.180 nan 0.000 0.535