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 3h9h_1_A DATA FIRST_RESID 1 DATA SEQUENCE GSHSMRYFFT SVSRPGRGEP RFIAVGYVDD TQFVRFDSDA ASQRMEPRAP DATA SEQUENCE WIEQEGPEYW DGETRKVKAH SQTHRVDLGT LRGYYNQSEA GSHTVQRMYG DATA SEQUENCE cDVGSDWRFL RGYHQYAYDG KDYIALKEDL RSWTAADMAA QTTKHKWEAP DATA SEQUENCE HVAEQLRAYL EGTcVEWLRR YLENGKETLQ RTDAPKTHMT HHAVSDHEAT DATA SEQUENCE LRcWALSFYP AEITLTWQRD GEDQTQDTEL VETRPAGDGT FQKWAAVVVP DATA SEQUENCE SGQEQRYTcH VQHEGLPKPL TLRWE VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 G HA2 0.000 nan 3.960 nan 0.000 0.244 1 G HA3 0.000 3.965 3.960 0.008 0.000 0.244 1 G C 0.000 174.822 174.900 -0.130 0.000 0.946 1 G CA 0.000 45.077 45.100 -0.039 0.000 0.502 2 S N 0.301 115.875 115.700 -0.210 0.000 2.601 2 S HA 0.699 5.173 4.470 0.008 0.000 0.271 2 S C -0.673 173.642 174.600 -0.475 0.000 1.305 2 S CA -0.395 57.691 58.200 -0.191 0.000 1.022 2 S CB 0.560 63.703 63.200 -0.096 0.000 0.940 2 S HN 0.497 nan 8.310 nan 0.000 0.525 3 H N 0.123 119.194 119.070 0.002 0.000 2.946 3 H HA 0.632 5.193 4.556 0.008 0.000 0.365 3 H C -0.641 174.686 175.328 -0.002 0.000 1.197 3 H CA -0.672 55.360 56.048 -0.027 0.000 1.131 3 H CB 1.963 31.642 29.762 -0.137 0.000 1.849 3 H HN 0.693 nan 8.280 nan 0.000 0.555 4 S N 0.939 116.743 115.700 0.174 0.000 2.564 4 S HA 0.580 5.054 4.470 0.008 0.000 0.274 4 S C -0.731 173.992 174.600 0.204 0.000 1.124 4 S CA -0.971 57.337 58.200 0.179 0.000 0.869 4 S CB 2.697 66.028 63.200 0.219 0.000 1.105 4 S HN 0.597 nan 8.310 nan 0.000 0.472 5 M N 1.924 121.651 119.600 0.212 0.000 2.311 5 M HA 0.643 5.128 4.480 0.008 0.000 0.325 5 M C -1.261 175.187 176.300 0.246 0.000 1.061 5 M CA -0.341 55.109 55.300 0.250 0.000 0.957 5 M CB 1.515 34.277 32.600 0.270 0.000 1.646 5 M HN 0.902 nan 8.290 nan 0.000 0.434 6 R N 2.789 123.399 120.500 0.183 0.000 2.673 6 R HA 0.521 4.866 4.340 0.008 0.000 0.281 6 R C -2.087 174.052 176.300 -0.269 0.000 0.991 6 R CA -0.524 55.584 56.100 0.014 0.000 0.896 6 R CB 2.201 32.470 30.300 -0.052 0.000 1.201 6 R HN 0.610 nan 8.270 nan 0.000 0.457 7 Y N 1.811 121.895 120.300 -0.360 0.000 2.393 7 Y HA 0.493 5.047 4.550 0.007 0.000 0.341 7 Y C -0.667 174.604 175.900 -1.048 0.000 0.988 7 Y CA -0.525 57.204 58.100 -0.617 0.000 1.078 7 Y CB 1.384 39.425 38.460 -0.699 0.000 1.203 7 Y HN 0.392 nan 8.280 nan 0.000 0.453 8 F N 3.660 123.263 119.950 -0.580 0.000 2.493 8 F HA 0.585 5.116 4.527 0.007 0.000 0.329 8 F C -1.137 174.247 175.800 -0.694 0.000 1.126 8 F CA -0.994 56.746 58.000 -0.434 0.000 0.937 8 F CB 1.068 39.971 39.000 -0.162 0.000 1.146 8 F HN 0.205 nan 8.300 nan 0.000 0.442 9 F N 0.645 120.638 119.950 0.073 0.000 2.540 9 F HA 0.666 5.198 4.527 0.008 0.000 0.317 9 F C -0.126 175.566 175.800 -0.180 0.000 1.104 9 F CA -0.899 57.010 58.000 -0.152 0.000 0.913 9 F CB 2.410 41.354 39.000 -0.094 0.000 1.170 9 F HN 0.195 nan 8.300 nan 0.000 0.450 10 T N 1.228 115.694 114.554 -0.147 0.000 2.879 10 T HA 0.468 4.822 4.350 0.008 0.000 0.290 10 T C -0.974 173.696 174.700 -0.049 0.000 0.993 10 T CA -0.768 61.293 62.100 -0.066 0.000 0.975 10 T CB 1.663 70.499 68.868 -0.053 0.000 0.981 10 T HN 0.506 nan 8.240 nan 0.000 0.439 11 S N 2.303 118.052 115.700 0.082 0.000 2.519 11 S HA 0.723 5.197 4.470 0.008 0.000 0.309 11 S C -0.838 173.864 174.600 0.170 0.000 1.100 11 S CA -0.525 57.801 58.200 0.210 0.000 1.059 11 S CB 0.675 64.077 63.200 0.338 0.000 1.008 11 S HN 0.500 nan 8.310 nan 0.000 0.478 12 V N 4.657 124.660 119.914 0.149 0.000 2.483 12 V HA 0.513 4.637 4.120 0.008 0.000 0.297 12 V C 0.222 176.389 176.094 0.122 0.000 1.027 12 V CA -0.889 61.481 62.300 0.118 0.000 0.855 12 V CB 1.670 33.533 31.823 0.067 0.000 0.995 12 V HN 0.958 nan 8.190 nan 0.000 0.424 13 S N 4.979 120.762 115.700 0.138 0.000 2.592 13 S HA 0.648 5.123 4.470 0.008 0.000 0.271 13 S C -0.012 174.639 174.600 0.085 0.000 1.326 13 S CA -0.783 57.492 58.200 0.125 0.000 1.024 13 S CB 0.780 64.077 63.200 0.161 0.000 0.921 13 S HN 0.879 nan 8.310 nan 0.000 0.527 14 R N 0.069 120.611 120.500 0.071 0.000 2.734 14 R HA 0.386 4.730 4.340 0.008 0.000 0.268 14 R C -3.432 172.895 176.300 0.045 0.000 1.785 14 R CA -1.706 54.422 56.100 0.046 0.000 1.461 14 R CB 0.187 30.508 30.300 0.036 0.000 1.308 14 R HN 0.340 nan 8.270 nan 0.000 0.586 15 P HA 0.034 nan 4.420 nan 0.000 0.265 15 P C 0.950 178.270 177.300 0.033 0.000 1.193 15 P CA 1.415 64.543 63.100 0.047 0.000 0.765 15 P CB 0.964 32.697 31.700 0.054 0.000 0.823 16 G N 3.231 112.049 108.800 0.030 0.000 2.253 16 G HA2 -0.310 3.655 3.960 0.008 0.000 0.251 16 G HA3 -0.310 3.655 3.960 0.008 0.000 0.251 16 G C 0.606 175.518 174.900 0.021 0.000 0.998 16 G CA -0.143 44.971 45.100 0.023 0.000 0.621 16 G HN 0.581 nan 8.290 nan 0.000 0.524 17 R N 0.399 120.913 120.500 0.024 0.000 2.700 17 R HA 0.503 4.847 4.340 0.008 0.000 0.377 17 R C 1.431 177.747 176.300 0.027 0.000 1.130 17 R CA 0.347 56.460 56.100 0.022 0.000 1.055 17 R CB 0.491 30.803 30.300 0.020 0.000 1.387 17 R HN 1.362 nan 8.270 nan 0.000 0.580 18 G N 1.759 110.576 108.800 0.029 0.000 2.528 18 G HA2 -0.337 3.628 3.960 0.008 0.000 0.262 18 G HA3 -0.337 3.628 3.960 0.008 0.000 0.262 18 G C -0.451 174.473 174.900 0.041 0.000 1.200 18 G CA -0.377 44.742 45.100 0.031 0.000 0.951 18 G HN 0.396 nan 8.290 nan 0.000 0.566 19 E N 2.171 122.398 120.200 0.045 0.000 2.373 19 E HA 0.353 4.708 4.350 0.008 0.000 0.267 19 E C -2.140 174.505 176.600 0.075 0.000 1.032 19 E CA -1.189 55.245 56.400 0.058 0.000 0.889 19 E CB 0.562 30.297 29.700 0.058 0.000 0.984 19 E HN 0.218 nan 8.360 nan 0.000 0.425 20 P HA -0.062 nan 4.420 nan 0.000 0.266 20 P C -0.517 176.871 177.300 0.147 0.000 1.195 20 P CA 0.343 63.516 63.100 0.122 0.000 0.768 20 P CB 0.456 32.243 31.700 0.146 0.000 0.838 21 R N 2.937 123.518 120.500 0.134 0.000 2.543 21 R HA 0.342 4.687 4.340 0.008 0.000 0.277 21 R C -1.033 175.408 176.300 0.235 0.000 1.074 21 R CA -0.134 56.050 56.100 0.140 0.000 1.076 21 R CB 0.044 30.389 30.300 0.074 0.000 0.993 21 R HN 0.397 nan 8.270 nan 0.000 0.459 22 F N 5.785 125.787 119.950 0.087 0.000 2.536 22 F HA 0.483 5.014 4.527 0.008 0.000 0.322 22 F C -1.163 174.727 175.800 0.150 0.000 1.144 22 F CA -0.797 57.283 58.000 0.134 0.000 0.924 22 F CB 1.064 40.192 39.000 0.213 0.000 1.181 22 F HN 0.295 nan 8.300 nan 0.000 0.438 23 I N 5.702 125.995 120.570 -0.462 0.000 2.436 23 I HA 0.686 4.860 4.170 0.008 0.000 0.289 23 I C -0.690 175.121 176.117 -0.510 0.000 1.010 23 I CA -0.978 60.115 61.300 -0.345 0.000 1.098 23 I CB 1.805 39.700 38.000 -0.175 0.000 1.266 23 I HN 0.742 nan 8.210 nan 0.000 0.434 24 A N 6.398 129.080 122.820 -0.229 0.000 2.355 24 A HA 0.889 5.214 4.320 0.008 0.000 0.317 24 A C -0.693 176.840 177.584 -0.085 0.000 1.094 24 A CA -0.546 51.408 52.037 -0.138 0.000 0.764 24 A CB 1.737 20.849 19.000 0.186 0.000 1.230 24 A HN 0.606 nan 8.150 nan 0.000 0.448 25 V N -0.590 119.245 119.914 -0.131 0.000 2.925 25 V HA 0.988 5.113 4.120 0.008 0.000 0.311 25 V C -0.023 176.035 176.094 -0.060 0.000 1.104 25 V CA -0.126 62.125 62.300 -0.082 0.000 0.954 25 V CB 1.517 33.325 31.823 -0.025 0.000 1.022 25 V HN 1.527 nan 8.190 nan 0.000 0.427 26 G N 1.687 110.294 108.800 -0.322 0.000 2.513 26 G HA2 0.720 4.684 3.960 0.008 0.000 0.317 26 G HA3 0.720 4.684 3.960 0.008 0.000 0.317 26 G C -2.026 172.652 174.900 -0.370 0.000 1.277 26 G CA -0.660 44.084 45.100 -0.592 0.000 0.955 26 G HN 0.685 nan 8.290 nan 0.000 0.484 27 Y N 0.280 120.635 120.300 0.092 0.000 2.499 27 Y HA 0.547 5.103 4.550 0.010 0.000 0.347 27 Y C -0.058 176.124 175.900 0.470 0.000 0.987 27 Y CA -0.823 57.509 58.100 0.386 0.000 1.044 27 Y CB 2.875 41.541 38.460 0.344 0.000 1.245 27 Y HN 0.366 nan 8.280 nan 0.000 0.461 28 V N 4.125 124.392 119.914 0.588 0.000 2.384 28 V HA 0.263 4.387 4.120 0.008 0.000 0.287 28 V C -0.195 176.139 176.094 0.400 0.000 1.020 28 V CA -0.729 61.785 62.300 0.358 0.000 0.850 28 V CB 0.916 32.819 31.823 0.133 0.000 0.987 28 V HN 0.978 nan 8.190 nan 0.000 0.436 29 D N 3.431 124.031 120.400 0.333 0.000 3.899 29 D HA -0.251 4.394 4.640 0.008 0.000 0.146 29 D C 0.517 177.018 176.300 0.335 0.000 0.820 29 D CA 1.926 56.097 54.000 0.284 0.000 1.056 29 D CB -0.307 40.667 40.800 0.289 0.000 0.474 29 D HN 0.716 nan 8.370 nan 0.000 0.457 30 D N 0.812 121.440 120.400 0.380 0.000 2.427 30 D HA 0.156 4.800 4.640 0.008 0.000 0.224 30 D C -0.303 176.456 176.300 0.764 0.000 1.157 30 D CA 0.369 54.650 54.000 0.468 0.000 0.828 30 D CB 0.234 41.177 40.800 0.237 0.000 0.974 30 D HN 0.055 nan 8.370 nan 0.000 0.498 31 T N 0.907 115.885 114.554 0.708 0.000 2.791 31 T HA 0.159 4.513 4.350 0.008 0.000 0.288 31 T C 0.039 174.960 174.700 0.368 0.000 0.999 31 T CA -0.545 61.877 62.100 0.536 0.000 0.952 31 T CB 2.403 71.552 68.868 0.469 0.000 0.938 31 T HN -0.041 nan 8.240 nan 0.000 0.444 32 Q N 2.414 122.188 119.800 -0.043 0.000 2.337 32 Q HA 0.231 4.576 4.340 0.008 0.000 0.270 32 Q C -0.077 175.861 176.000 -0.104 0.000 1.002 32 Q CA 0.087 55.574 55.803 -0.525 0.000 0.888 32 Q CB 0.316 28.659 28.738 -0.658 0.000 1.222 32 Q HN 0.830 nan 8.270 nan 0.000 0.400 33 F N 2.238 122.007 119.950 -0.302 0.000 2.819 33 F HA 0.292 4.821 4.527 0.005 0.000 0.325 33 F C -0.395 175.262 175.800 -0.238 0.000 1.041 33 F CA -0.399 57.385 58.000 -0.360 0.000 1.184 33 F CB 0.237 38.903 39.000 -0.556 0.000 1.019 33 F HN 0.178 nan 8.300 nan 0.000 0.590 34 V N 0.532 120.021 119.914 -0.708 0.000 3.130 34 V HA 0.888 5.012 4.120 0.008 0.000 0.310 34 V C -0.884 175.069 176.094 -0.236 0.000 1.158 34 V CA -1.221 60.871 62.300 -0.347 0.000 1.029 34 V CB 1.921 33.580 31.823 -0.273 0.000 1.057 34 V HN 0.562 nan 8.190 nan 0.000 0.436 35 R N 1.278 121.740 120.500 -0.063 0.000 2.739 35 R HA 0.855 5.199 4.340 0.008 0.000 0.271 35 R C -1.996 174.382 176.300 0.130 0.000 1.010 35 R CA -0.645 55.444 56.100 -0.020 0.000 0.897 35 R CB 1.999 32.257 30.300 -0.071 0.000 1.236 35 R HN 0.915 nan 8.270 nan 0.000 0.466 36 F N 1.188 121.125 119.950 -0.021 0.000 2.581 36 F HA 0.506 5.037 4.527 0.006 0.000 0.311 36 F C -1.785 174.022 175.800 0.012 0.000 1.113 36 F CA -0.670 57.349 58.000 0.030 0.000 0.935 36 F CB 2.502 41.568 39.000 0.109 0.000 1.232 36 F HN 0.746 nan 8.300 nan 0.000 0.445 37 D N 2.541 122.510 120.400 -0.719 0.000 2.620 37 D HA 0.200 4.844 4.640 0.008 0.000 0.252 37 D C 0.447 176.287 176.300 -0.766 0.000 1.207 37 D CA -0.030 53.661 54.000 -0.514 0.000 0.884 37 D CB 2.051 42.684 40.800 -0.279 0.000 1.262 37 D HN 0.513 nan 8.370 nan 0.000 0.552 38 S N 2.494 117.929 115.700 -0.441 0.000 2.469 38 S HA -0.162 4.312 4.470 0.008 0.000 0.238 38 S C 0.927 175.456 174.600 -0.117 0.000 0.998 38 S CA 0.866 58.958 58.200 -0.179 0.000 0.957 38 S CB 0.030 63.356 63.200 0.209 0.000 0.764 38 S HN 0.405 nan 8.310 nan 0.000 0.514 39 D N 1.846 122.173 120.400 -0.121 0.000 2.348 39 D HA 0.427 5.071 4.640 0.008 0.000 0.211 39 D C 0.915 177.155 176.300 -0.101 0.000 0.998 39 D CA 0.609 54.563 54.000 -0.076 0.000 0.873 39 D CB 0.031 40.800 40.800 -0.052 0.000 0.925 39 D HN 0.606 nan 8.370 nan 0.000 0.524 40 A N 0.282 123.003 122.820 -0.165 0.000 2.313 40 A HA 0.562 4.886 4.320 0.008 0.000 0.261 40 A C 1.514 179.034 177.584 -0.107 0.000 1.090 40 A CA 0.295 52.248 52.037 -0.141 0.000 0.807 40 A CB 0.569 19.462 19.000 -0.178 0.000 1.055 40 A HN 0.118 nan 8.150 nan 0.000 0.492 41 A N 0.232 123.006 122.820 -0.076 0.000 1.929 41 A HA 0.005 4.330 4.320 0.008 0.000 0.216 41 A C 2.375 179.939 177.584 -0.034 0.000 1.176 41 A CA 2.079 54.088 52.037 -0.047 0.000 0.628 41 A CB -1.064 17.912 19.000 -0.040 0.000 0.816 41 A HN 1.591 nan 8.150 nan 0.000 0.444 42 S N -1.528 114.145 115.700 -0.044 0.000 2.383 42 S HA -0.168 4.307 4.470 0.008 0.000 0.227 42 S C 0.894 175.517 174.600 0.038 0.000 1.026 42 S CA 1.149 59.342 58.200 -0.013 0.000 0.981 42 S CB -0.329 62.857 63.200 -0.024 0.000 0.818 42 S HN 0.537 nan 8.310 nan 0.000 0.472 43 Q N 0.474 120.300 119.800 0.043 0.000 2.461 43 Q HA -0.139 4.205 4.340 0.008 0.000 0.273 43 Q C -0.702 175.515 176.000 0.361 0.000 1.163 43 Q CA 0.995 56.923 55.803 0.209 0.000 0.929 43 Q CB -1.408 27.432 28.738 0.171 0.000 1.334 43 Q HN 0.684 nan 8.270 nan 0.000 0.499 44 R N -0.353 120.330 120.500 0.306 0.000 2.807 44 R HA 0.548 4.892 4.340 0.008 0.000 0.276 44 R C 0.207 176.751 176.300 0.407 0.000 0.979 44 R CA -1.340 54.931 56.100 0.285 0.000 0.928 44 R CB 0.925 31.303 30.300 0.129 0.000 1.191 44 R HN 0.134 nan 8.270 nan 0.000 0.471 45 M N 1.618 121.434 119.600 0.360 0.000 2.239 45 M HA 0.077 4.561 4.480 0.008 0.000 0.348 45 M C -0.487 175.978 176.300 0.275 0.000 1.239 45 M CA 1.201 56.719 55.300 0.362 0.000 1.114 45 M CB 0.337 33.130 32.600 0.321 0.000 1.641 45 M HN 0.388 nan 8.290 nan 0.000 0.453 46 E N 5.990 126.285 120.200 0.159 0.000 2.288 46 E HA 0.509 4.864 4.350 0.008 0.000 0.268 46 E C -2.565 173.968 176.600 -0.111 0.000 0.885 46 E CA -2.122 54.200 56.400 -0.129 0.000 0.767 46 E CB 1.637 31.273 29.700 -0.106 0.000 1.220 46 E HN 0.467 nan 8.360 nan 0.000 0.427 47 P HA 0.138 nan 4.420 nan 0.000 0.275 47 P C -0.313 176.908 177.300 -0.132 0.000 1.227 47 P CA -0.289 62.747 63.100 -0.107 0.000 0.781 47 P CB 0.897 32.462 31.700 -0.226 0.000 0.906 48 R N 0.789 121.207 120.500 -0.137 0.000 2.590 48 R HA 0.543 4.887 4.340 0.008 0.000 0.410 48 R C -0.130 176.054 176.300 -0.194 0.000 1.010 48 R CA -0.322 55.680 56.100 -0.163 0.000 1.155 48 R CB 0.709 30.906 30.300 -0.172 0.000 1.455 48 R HN 0.563 nan 8.270 nan 0.000 0.567 49 A N 0.724 123.368 122.820 -0.292 0.000 2.520 49 A HA 0.610 4.935 4.320 0.008 0.000 0.298 49 A C -2.344 174.998 177.584 -0.404 0.000 1.051 49 A CA -1.160 50.637 52.037 -0.400 0.000 0.690 49 A CB 1.966 20.494 19.000 -0.787 0.000 1.281 49 A HN -0.180 nan 8.150 nan 0.000 0.402 50 P HA -0.121 nan 4.420 nan 0.000 0.218 50 P C 1.360 178.643 177.300 -0.028 0.000 1.149 50 P CA 1.454 64.505 63.100 -0.083 0.000 0.817 50 P CB -0.037 31.673 31.700 0.017 0.000 0.785 51 W N -1.193 120.126 121.300 0.031 0.000 2.595 51 W HA 0.091 4.751 4.660 -0.001 0.000 0.257 51 W C 1.150 177.695 176.519 0.042 0.000 1.267 51 W CA 0.026 57.387 57.345 0.025 0.000 1.300 51 W CB -1.199 28.259 29.460 -0.004 0.000 1.120 51 W HN -0.077 nan 8.180 nan 0.000 0.618 52 I N 1.625 122.023 120.570 -0.286 0.000 3.427 52 I HA -0.014 4.160 4.170 0.008 0.000 0.288 52 I C 2.110 178.352 176.117 0.209 0.000 1.249 52 I CA 0.856 62.082 61.300 -0.123 0.000 1.421 52 I CB -0.243 37.529 38.000 -0.381 0.000 1.086 52 I HN -0.164 nan 8.210 nan 0.000 0.448 53 E N 0.363 120.642 120.200 0.131 0.000 2.267 53 E HA -0.304 4.051 4.350 0.008 0.000 0.197 53 E C 1.886 178.624 176.600 0.229 0.000 0.998 53 E CA 1.260 57.765 56.400 0.176 0.000 0.830 53 E CB -0.183 29.535 29.700 0.030 0.000 0.751 53 E HN 0.710 nan 8.360 nan 0.000 0.491 54 Q N 1.030 120.942 119.800 0.187 0.000 2.364 54 Q HA -0.073 4.272 4.340 0.008 0.000 0.207 54 Q C 0.252 176.360 176.000 0.181 0.000 0.970 54 Q CA 0.655 56.558 55.803 0.166 0.000 0.888 54 Q CB 0.047 28.869 28.738 0.139 0.000 0.951 54 Q HN 0.055 nan 8.270 nan 0.000 0.469 55 E N 1.642 121.955 120.200 0.188 0.000 2.392 55 E HA 0.142 4.496 4.350 0.008 0.000 0.264 55 E C 0.195 176.960 176.600 0.275 0.000 1.024 55 E CA 0.596 57.034 56.400 0.063 0.000 0.903 55 E CB 0.920 30.321 29.700 -0.499 0.000 0.963 55 E HN 0.398 nan 8.360 nan 0.000 0.432 56 G N 2.806 111.736 108.800 0.217 0.000 2.535 56 G HA2 0.145 4.109 3.960 0.008 0.000 0.282 56 G HA3 0.145 4.109 3.960 0.008 0.000 0.282 56 G C -1.465 173.664 174.900 0.381 0.000 1.350 56 G CA -0.773 44.494 45.100 0.278 0.000 1.039 56 G HN 0.313 nan 8.290 nan 0.000 0.509 57 P HA -0.120 nan 4.420 nan 0.000 0.218 57 P C 1.354 178.798 177.300 0.240 0.000 1.149 57 P CA 0.978 64.261 63.100 0.305 0.000 0.817 57 P CB 0.203 32.020 31.700 0.195 0.000 0.785 58 E N -0.347 119.963 120.200 0.185 0.000 2.077 58 E HA -0.216 4.139 4.350 0.008 0.000 0.193 58 E C 2.042 178.703 176.600 0.103 0.000 0.989 58 E CA 1.141 57.620 56.400 0.131 0.000 0.800 58 E CB -0.706 29.070 29.700 0.127 0.000 0.746 58 E HN 0.225 nan 8.360 nan 0.000 0.452 59 Y N -0.524 119.761 120.300 -0.026 0.000 2.145 59 Y HA -0.226 4.330 4.550 0.010 0.000 0.286 59 Y C 2.057 177.801 175.900 -0.261 0.000 1.145 59 Y CA 2.278 60.257 58.100 -0.202 0.000 1.148 59 Y CB -0.686 37.569 38.460 -0.341 0.000 0.981 59 Y HN 0.051 nan 8.280 nan 0.000 0.507 60 W N 0.632 122.042 121.300 0.184 0.000 2.418 60 W HA -0.123 4.541 4.660 0.005 0.000 0.292 60 W C 2.109 178.618 176.519 -0.017 0.000 1.213 60 W CA 0.911 58.306 57.345 0.083 0.000 1.283 60 W CB -0.315 29.236 29.460 0.151 0.000 1.119 60 W HN 0.044 nan 8.180 nan 0.000 0.542 61 D N -0.444 120.068 120.400 0.188 0.000 2.097 61 D HA -0.132 4.512 4.640 0.008 0.000 0.195 61 D C 2.395 178.687 176.300 -0.014 0.000 0.989 61 D CA 1.858 55.910 54.000 0.087 0.000 0.827 61 D CB -1.134 39.713 40.800 0.078 0.000 0.966 61 D HN 0.198 nan 8.370 nan 0.000 0.456 62 G N 0.869 109.619 108.800 -0.083 0.000 2.402 62 G HA2 -0.219 3.745 3.960 0.008 0.000 0.216 62 G HA3 -0.219 3.745 3.960 0.008 0.000 0.216 62 G C 1.500 176.258 174.900 -0.236 0.000 1.162 62 G CA 0.429 45.436 45.100 -0.156 0.000 0.777 62 G HN 0.130 nan 8.290 nan 0.000 0.539 63 E N 0.557 120.546 120.200 -0.351 0.000 2.150 63 E HA -0.074 4.280 4.350 0.008 0.000 0.193 63 E C 2.706 179.185 176.600 -0.201 0.000 0.985 63 E CA 1.167 57.355 56.400 -0.353 0.000 0.814 63 E CB -0.709 28.695 29.700 -0.493 0.000 0.752 63 E HN 0.326 nan 8.360 nan 0.000 0.466 64 T N 1.090 115.589 114.554 -0.092 0.000 2.737 64 T HA -0.129 4.226 4.350 0.008 0.000 0.265 64 T C 1.934 176.550 174.700 -0.139 0.000 1.038 64 T CA 1.243 63.305 62.100 -0.063 0.000 1.144 64 T CB -0.054 68.846 68.868 0.054 0.000 0.866 64 T HN 0.150 nan 8.240 nan 0.000 0.434 65 R N 1.210 121.645 120.500 -0.109 0.000 2.080 65 R HA -0.125 4.219 4.340 0.008 0.000 0.236 65 R C 2.311 178.523 176.300 -0.147 0.000 1.137 65 R CA 1.653 57.688 56.100 -0.109 0.000 0.943 65 R CB -0.099 30.152 30.300 -0.082 0.000 0.846 65 R HN 0.317 nan 8.270 nan 0.000 0.431 66 K N -0.270 120.024 120.400 -0.177 0.000 2.057 66 K HA -0.106 4.219 4.320 0.008 0.000 0.207 66 K C 2.019 178.470 176.600 -0.249 0.000 1.049 66 K CA 1.360 57.538 56.287 -0.183 0.000 0.931 66 K CB -0.228 32.136 32.500 -0.226 0.000 0.714 66 K HN 0.093 nan 8.250 nan 0.000 0.440 67 V N 1.673 121.369 119.914 -0.365 0.000 2.548 67 V HA -0.208 3.916 4.120 0.008 0.000 0.249 67 V C 1.662 177.474 176.094 -0.470 0.000 1.055 67 V CA 1.692 63.734 62.300 -0.431 0.000 1.065 67 V CB -0.159 31.405 31.823 -0.431 0.000 0.681 67 V HN 0.236 nan 8.190 nan 0.000 0.462 68 K N 0.037 120.165 120.400 -0.454 0.000 2.155 68 K HA 0.021 4.345 4.320 0.008 0.000 0.203 68 K C 2.202 178.668 176.600 -0.222 0.000 1.052 68 K CA 1.268 57.347 56.287 -0.347 0.000 0.948 68 K CB -0.346 32.034 32.500 -0.199 0.000 0.728 68 K HN 0.533 nan 8.250 nan 0.000 0.448 69 A N 0.804 123.530 122.820 -0.155 0.000 1.898 69 A HA -0.174 4.150 4.320 0.008 0.000 0.216 69 A C 1.632 179.147 177.584 -0.115 0.000 1.181 69 A CA 1.443 53.415 52.037 -0.108 0.000 0.620 69 A CB -0.693 18.264 19.000 -0.071 0.000 0.819 69 A HN 0.234 nan 8.150 nan 0.000 0.442 70 H N -0.354 118.550 119.070 -0.277 0.000 2.319 70 H HA -0.124 4.437 4.556 0.009 0.000 0.297 70 H C 2.633 177.676 175.328 -0.475 0.000 1.097 70 H CA 1.715 57.590 56.048 -0.288 0.000 1.285 70 H CB -0.395 29.229 29.762 -0.230 0.000 1.368 70 H HN 0.495 nan 8.280 nan 0.000 0.495 71 S N -0.431 114.830 115.700 -0.731 0.000 2.359 71 S HA -0.211 4.263 4.470 0.008 0.000 0.224 71 S C 2.054 176.391 174.600 -0.438 0.000 1.035 71 S CA 1.360 58.884 58.200 -1.126 0.000 1.018 71 S CB -0.018 62.816 63.200 -0.609 0.000 0.876 71 S HN 0.370 nan 8.310 nan 0.000 0.448 72 Q N 0.405 120.051 119.800 -0.257 0.000 2.079 72 Q HA -0.066 4.279 4.340 0.008 0.000 0.200 72 Q C 2.597 178.518 176.000 -0.132 0.000 0.974 72 Q CA 1.914 57.631 55.803 -0.144 0.000 0.840 72 Q CB -1.563 27.108 28.738 -0.111 0.000 0.898 72 Q HN 0.784 nan 8.270 nan 0.000 0.430 73 T N -1.236 113.213 114.554 -0.175 0.000 2.867 73 T HA -0.171 4.184 4.350 0.008 0.000 0.268 73 T C 1.425 176.006 174.700 -0.198 0.000 1.057 73 T CA 1.460 63.443 62.100 -0.196 0.000 1.136 73 T CB -0.118 68.600 68.868 -0.251 0.000 0.874 73 T HN 0.354 nan 8.240 nan 0.000 0.466 74 H N 0.068 119.071 119.070 -0.111 0.000 2.428 74 H HA 0.233 4.793 4.556 0.008 0.000 0.296 74 H C 2.533 177.872 175.328 0.017 0.000 1.062 74 H CA 1.543 57.596 56.048 0.008 0.000 1.350 74 H CB -0.092 29.715 29.762 0.074 0.000 1.403 74 H HN 0.308 nan 8.280 nan 0.000 0.533 75 R N 0.430 120.975 120.500 0.074 0.000 2.081 75 R HA -0.120 4.225 4.340 0.008 0.000 0.235 75 R C 1.831 178.137 176.300 0.010 0.000 1.131 75 R CA 1.314 57.444 56.100 0.049 0.000 0.960 75 R CB -0.314 29.995 30.300 0.015 0.000 0.856 75 R HN 0.146 nan 8.270 nan 0.000 0.436 76 V N 1.402 121.298 119.914 -0.030 0.000 2.343 76 V HA -0.230 3.895 4.120 0.008 0.000 0.247 76 V C 1.638 177.682 176.094 -0.083 0.000 1.051 76 V CA 2.089 64.353 62.300 -0.060 0.000 1.036 76 V CB -0.491 31.286 31.823 -0.077 0.000 0.654 76 V HN 0.381 nan 8.190 nan 0.000 0.451 77 D N 0.103 120.462 120.400 -0.069 0.000 2.123 77 D HA -0.152 4.493 4.640 0.008 0.000 0.196 77 D C 2.112 178.345 176.300 -0.111 0.000 0.992 77 D CA 1.210 55.155 54.000 -0.092 0.000 0.833 77 D CB -0.317 40.488 40.800 0.009 0.000 0.954 77 D HN 0.330 nan 8.370 nan 0.000 0.455 78 L N 0.372 121.589 121.223 -0.010 0.000 2.079 78 L HA -0.116 4.228 4.340 0.008 0.000 0.210 78 L C 2.503 179.335 176.870 -0.065 0.000 1.081 78 L CA 1.486 56.332 54.840 0.010 0.000 0.752 78 L CB -0.536 41.591 42.059 0.112 0.000 0.896 78 L HN 0.103 nan 8.230 nan 0.000 0.433 79 G N -1.305 107.448 108.800 -0.079 0.000 2.402 79 G HA2 -0.203 3.762 3.960 0.008 0.000 0.216 79 G HA3 -0.203 3.762 3.960 0.008 0.000 0.216 79 G C 1.570 176.349 174.900 -0.203 0.000 1.162 79 G CA 1.131 46.169 45.100 -0.102 0.000 0.777 79 G HN 0.292 nan 8.290 nan 0.000 0.539 80 T N 1.398 115.772 114.554 -0.300 0.000 2.777 80 T HA -0.012 4.343 4.350 0.008 0.000 0.266 80 T C 2.421 176.665 174.700 -0.761 0.000 1.040 80 T CA 0.810 62.584 62.100 -0.543 0.000 1.141 80 T CB -0.170 68.341 68.868 -0.595 0.000 0.868 80 T HN 0.128 nan 8.240 nan 0.000 0.444 81 L N 0.561 121.435 121.223 -0.582 0.000 2.093 81 L HA 0.014 4.359 4.340 0.008 0.000 0.208 81 L C 2.841 179.588 176.870 -0.205 0.000 1.085 81 L CA 1.053 55.585 54.840 -0.515 0.000 0.755 81 L CB -0.461 41.069 42.059 -0.883 0.000 0.904 81 L HN 0.155 nan 8.230 nan 0.000 0.435 82 R N 0.439 120.835 120.500 -0.173 0.000 2.091 82 R HA -0.159 4.185 4.340 0.008 0.000 0.238 82 R C 2.195 178.478 176.300 -0.028 0.000 1.136 82 R CA 1.650 57.712 56.100 -0.062 0.000 0.959 82 R CB -0.538 29.724 30.300 -0.064 0.000 0.856 82 R HN 0.365 nan 8.270 nan 0.000 0.437 83 G N -0.091 108.642 108.800 -0.111 0.000 2.421 83 G HA2 -0.266 3.698 3.960 0.008 0.000 0.216 83 G HA3 -0.266 3.698 3.960 0.008 0.000 0.216 83 G C 0.979 175.878 174.900 -0.002 0.000 1.171 83 G CA 0.643 45.695 45.100 -0.080 0.000 0.775 83 G HN 0.300 nan 8.290 nan 0.000 0.543 84 Y N -0.151 120.053 120.300 -0.159 0.000 2.165 84 Y HA -0.062 4.493 4.550 0.007 0.000 0.286 84 Y C 2.082 177.784 175.900 -0.330 0.000 1.155 84 Y CA 0.297 58.217 58.100 -0.302 0.000 1.164 84 Y CB -0.731 37.432 38.460 -0.495 0.000 0.978 84 Y HN 0.316 nan 8.280 nan 0.000 0.513 85 Y N -0.563 119.826 120.300 0.149 0.000 2.485 85 Y HA 0.156 4.711 4.550 0.007 0.000 0.260 85 Y C 0.550 176.501 175.900 0.084 0.000 1.173 85 Y CA -0.629 57.547 58.100 0.126 0.000 1.252 85 Y CB -0.671 37.897 38.460 0.180 0.000 1.123 85 Y HN 0.043 nan 8.280 nan 0.000 0.524 86 N N 1.187 119.983 118.700 0.160 0.000 2.716 86 N HA -0.240 4.505 4.740 0.008 0.000 0.250 86 N C -0.646 174.930 175.510 0.111 0.000 1.033 86 N CA 0.731 53.845 53.050 0.107 0.000 0.727 86 N CB -0.769 37.770 38.487 0.086 0.000 0.950 86 N HN 0.497 nan 8.380 nan 0.000 0.541 87 Q N -0.377 119.493 119.800 0.116 0.000 2.260 87 Q HA 0.424 4.769 4.340 0.008 0.000 0.238 87 Q C 0.521 176.575 176.000 0.089 0.000 0.948 87 Q CA -0.525 55.342 55.803 0.107 0.000 0.895 87 Q CB 1.112 29.892 28.738 0.070 0.000 1.218 87 Q HN 0.372 nan 8.270 nan 0.000 0.470 88 S N 0.616 116.383 115.700 0.111 0.000 2.593 88 S HA -0.001 4.473 4.470 0.008 0.000 0.269 88 S C 0.470 175.131 174.600 0.102 0.000 1.334 88 S CA -0.242 58.013 58.200 0.092 0.000 1.015 88 S CB 0.681 63.932 63.200 0.085 0.000 0.912 88 S HN 0.652 nan 8.310 nan 0.000 0.541 89 E N 1.614 121.858 120.200 0.074 0.000 2.511 89 E HA 0.060 4.415 4.350 0.008 0.000 0.196 89 E C 1.619 178.269 176.600 0.083 0.000 1.066 89 E CA 0.651 57.094 56.400 0.073 0.000 0.871 89 E CB -0.133 29.595 29.700 0.047 0.000 0.863 89 E HN 0.740 nan 8.360 nan 0.000 0.520 90 A N 1.076 123.945 122.820 0.082 0.000 2.169 90 A HA 0.230 4.555 4.320 0.008 0.000 0.210 90 A C 1.286 178.906 177.584 0.060 0.000 1.168 90 A CA 0.355 52.429 52.037 0.061 0.000 0.813 90 A CB 0.284 19.309 19.000 0.043 0.000 0.861 90 A HN 0.197 nan 8.150 nan 0.000 0.481 91 G N -0.289 108.567 108.800 0.092 0.000 2.425 91 G HA2 0.425 4.390 3.960 0.008 0.000 0.302 91 G HA3 0.425 4.390 3.960 0.008 0.000 0.302 91 G C -0.099 174.798 174.900 -0.004 0.000 1.159 91 G CA 0.246 45.356 45.100 0.016 0.000 0.865 91 G HN 0.235 nan 8.290 nan 0.000 0.515 92 S N 0.441 116.055 115.700 -0.143 0.000 2.537 92 S HA 0.480 4.955 4.470 0.008 0.000 0.275 92 S C -0.355 174.035 174.600 -0.350 0.000 1.272 92 S CA -0.657 57.476 58.200 -0.111 0.000 1.050 92 S CB 0.250 63.406 63.200 -0.073 0.000 0.961 92 S HN 0.588 nan 8.310 nan 0.000 0.496 93 H N 1.654 120.743 119.070 0.032 0.000 2.928 93 H HA 0.447 5.007 4.556 0.007 0.000 0.371 93 H C -0.789 174.568 175.328 0.049 0.000 1.186 93 H CA -0.624 55.425 56.048 0.002 0.000 1.134 93 H CB 2.047 31.865 29.762 0.093 0.000 1.824 93 H HN 0.553 nan 8.280 nan 0.000 0.554 94 T N 1.850 116.476 114.554 0.120 0.000 2.824 94 T HA 0.335 4.689 4.350 0.008 0.000 0.282 94 T C -0.182 174.648 174.700 0.218 0.000 0.993 94 T CA -0.611 61.564 62.100 0.125 0.000 0.967 94 T CB 1.672 70.562 68.868 0.036 0.000 0.960 94 T HN 0.148 nan 8.240 nan 0.000 0.441 95 V N 3.803 123.855 119.914 0.230 0.000 2.435 95 V HA 0.484 4.608 4.120 0.008 0.000 0.290 95 V C -0.316 175.806 176.094 0.047 0.000 1.030 95 V CA -0.657 61.746 62.300 0.173 0.000 0.881 95 V CB 1.742 33.706 31.823 0.234 0.000 0.983 95 V HN 0.831 nan 8.190 nan 0.000 0.445 96 Q N 3.528 123.303 119.800 -0.042 0.000 2.394 96 Q HA 0.699 5.044 4.340 0.008 0.000 0.273 96 Q C -0.785 175.200 176.000 -0.026 0.000 1.089 96 Q CA -0.752 55.060 55.803 0.015 0.000 0.812 96 Q CB 3.156 31.944 28.738 0.084 0.000 1.353 96 Q HN 0.641 nan 8.270 nan 0.000 0.438 97 R N 2.251 122.870 120.500 0.199 0.000 2.604 97 R HA 0.575 4.919 4.340 0.008 0.000 0.281 97 R C -1.760 174.818 176.300 0.465 0.000 1.020 97 R CA -0.546 55.795 56.100 0.402 0.000 0.899 97 R CB 1.686 32.365 30.300 0.632 0.000 1.205 97 R HN 0.622 nan 8.270 nan 0.000 0.450 98 M N 4.915 124.783 119.600 0.446 0.000 2.457 98 M HA 0.397 4.881 4.480 0.008 0.000 0.300 98 M C -2.020 174.545 176.300 0.442 0.000 1.141 98 M CA -0.643 54.781 55.300 0.207 0.000 0.901 98 M CB 1.949 34.591 32.600 0.071 0.000 1.687 98 M HN 0.723 nan 8.290 nan 0.000 0.449 99 Y N 1.172 121.671 120.300 0.333 0.000 2.625 99 Y HA 0.933 5.488 4.550 0.007 0.000 0.338 99 Y C -0.504 175.584 175.900 0.313 0.000 1.123 99 Y CA -0.511 57.804 58.100 0.359 0.000 1.046 99 Y CB 0.985 39.546 38.460 0.168 0.000 1.299 99 Y HN 0.963 nan 8.280 nan 0.000 0.464 100 G N -0.659 108.385 108.800 0.406 0.000 2.351 100 G HA2 0.477 4.441 3.960 0.008 0.000 0.279 100 G HA3 0.477 4.441 3.960 0.008 0.000 0.279 100 G C -1.595 172.982 174.900 -0.538 0.000 1.297 100 G CA -0.381 44.807 45.100 0.148 0.000 0.886 100 G HN 1.746 nan 8.290 nan 0.000 0.493 101 c N -1.042 117.370 118.600 -0.312 0.000 3.086 101 c HA 0.868 5.443 4.570 0.008 0.000 0.311 101 c C -1.506 172.561 174.090 -0.039 0.000 1.260 101 c CA -1.230 54.931 56.329 -0.280 0.000 1.426 101 c CB 1.641 44.150 42.510 -0.001 0.000 1.826 101 c HN 0.749 nan 8.230 nan 0.000 0.474 102 D N 1.351 121.730 120.400 -0.036 0.000 2.256 102 D HA 0.629 5.273 4.640 0.008 0.000 0.246 102 D C 0.011 176.268 176.300 -0.073 0.000 1.042 102 D CA -0.077 53.932 54.000 0.016 0.000 0.841 102 D CB 2.096 42.926 40.800 0.049 0.000 1.223 102 D HN 0.918 nan 8.370 nan 0.000 0.470 103 V N -1.104 118.811 119.914 0.001 0.000 2.919 103 V HA 0.963 5.087 4.120 0.008 0.000 0.316 103 V C 0.611 176.741 176.094 0.059 0.000 1.077 103 V CA -0.712 61.605 62.300 0.028 0.000 0.977 103 V CB 1.551 33.413 31.823 0.066 0.000 1.039 103 V HN 0.486 nan 8.190 nan 0.000 0.441 104 G N 1.077 109.928 108.800 0.085 0.000 2.510 104 G HA2 0.396 4.360 3.960 0.008 0.000 0.280 104 G HA3 0.396 4.360 3.960 0.008 0.000 0.280 104 G C 0.803 175.820 174.900 0.195 0.000 1.386 104 G CA 0.107 45.260 45.100 0.088 0.000 1.047 104 G HN 0.949 nan 8.290 nan 0.000 0.527 105 S N 0.439 116.226 115.700 0.146 0.000 2.420 105 S HA -0.152 4.322 4.470 0.008 0.000 0.237 105 S C 1.788 176.499 174.600 0.186 0.000 1.023 105 S CA 1.787 60.093 58.200 0.178 0.000 0.991 105 S CB -0.226 63.019 63.200 0.074 0.000 0.792 105 S HN 0.771 nan 8.310 nan 0.000 0.488 106 D N -1.312 119.177 120.400 0.148 0.000 2.340 106 D HA -0.076 4.569 4.640 0.008 0.000 0.220 106 D C -0.179 176.248 176.300 0.211 0.000 1.039 106 D CA -0.099 53.950 54.000 0.081 0.000 0.866 106 D CB -0.510 40.323 40.800 0.054 0.000 0.913 106 D HN 0.390 nan 8.370 nan 0.000 0.523 107 W N 0.703 122.033 121.300 0.050 0.000 3.834 107 W HA -0.237 4.426 4.660 0.005 0.000 0.320 107 W C -0.228 176.319 176.519 0.047 0.000 1.201 107 W CA -0.531 56.844 57.345 0.050 0.000 0.701 107 W CB -2.641 26.828 29.460 0.016 0.000 2.264 107 W HN 0.093 nan 8.180 nan 0.000 1.413 108 R N 0.015 120.657 120.500 0.236 0.000 2.536 108 R HA 0.482 4.827 4.340 0.008 0.000 0.279 108 R C 0.264 176.669 176.300 0.175 0.000 1.001 108 R CA -1.217 54.992 56.100 0.183 0.000 1.027 108 R CB 0.638 31.022 30.300 0.140 0.000 1.096 108 R HN -0.152 nan 8.270 nan 0.000 0.502 109 F N 2.476 122.451 119.950 0.041 0.000 2.612 109 F HA -0.106 4.425 4.527 0.007 0.000 0.389 109 F C 0.390 176.208 175.800 0.030 0.000 1.055 109 F CA 0.324 58.337 58.000 0.021 0.000 1.232 109 F CB 0.441 39.440 39.000 -0.001 0.000 1.044 109 F HN 0.378 nan 8.300 nan 0.000 0.560 110 L N 5.435 126.222 121.223 -0.727 0.000 2.515 110 L HA 0.423 4.767 4.340 0.008 0.000 0.202 110 L C 0.166 176.506 176.870 -0.884 0.000 1.056 110 L CA 0.779 55.280 54.840 -0.565 0.000 0.847 110 L CB -0.162 41.743 42.059 -0.257 0.000 1.131 110 L HN 0.662 nan 8.230 nan 0.000 0.484 111 R N -2.000 117.822 120.500 -1.130 0.000 2.629 111 R HA 0.584 4.928 4.340 0.008 0.000 0.266 111 R C -1.071 175.014 176.300 -0.359 0.000 1.051 111 R CA -0.241 55.536 56.100 -0.538 0.000 0.895 111 R CB 1.682 31.935 30.300 -0.078 0.000 1.246 111 R HN 0.124 nan 8.270 nan 0.000 0.459 112 G N 1.397 110.224 108.800 0.045 0.000 2.524 112 G HA2 0.684 4.649 3.960 0.008 0.000 0.310 112 G HA3 0.684 4.649 3.960 0.008 0.000 0.310 112 G C -1.694 173.233 174.900 0.045 0.000 1.279 112 G CA -0.501 44.607 45.100 0.013 0.000 0.974 112 G HN 0.456 nan 8.290 nan 0.000 0.484 113 Y N -1.155 119.282 120.300 0.229 0.000 2.562 113 Y HA 0.778 5.332 4.550 0.007 0.000 0.345 113 Y C -0.667 175.461 175.900 0.380 0.000 1.045 113 Y CA -1.512 56.731 58.100 0.238 0.000 1.028 113 Y CB 1.859 40.433 38.460 0.191 0.000 1.297 113 Y HN 0.735 nan 8.280 nan 0.000 0.463 114 H N 1.428 120.754 119.070 0.426 0.000 3.240 114 H HA 0.439 5.000 4.556 0.008 0.000 0.329 114 H C -1.841 173.825 175.328 0.563 0.000 1.024 114 H CA -0.490 55.860 56.048 0.503 0.000 1.487 114 H CB 1.262 31.279 29.762 0.424 0.000 1.909 114 H HN 0.938 nan 8.280 nan 0.000 0.465 115 Q N 3.328 123.564 119.800 0.726 0.000 2.421 115 Q HA 0.340 4.684 4.340 0.008 0.000 0.280 115 Q C -1.924 174.453 176.000 0.628 0.000 1.085 115 Q CA -0.963 55.177 55.803 0.561 0.000 0.807 115 Q CB 3.407 32.394 28.738 0.415 0.000 1.405 115 Q HN 0.517 nan 8.270 nan 0.000 0.419 116 Y N 0.026 120.580 120.300 0.423 0.000 2.470 116 Y HA 0.726 5.281 4.550 0.008 0.000 0.341 116 Y C -1.694 174.440 175.900 0.389 0.000 1.021 116 Y CA -0.586 57.772 58.100 0.430 0.000 1.025 116 Y CB 1.852 40.587 38.460 0.458 0.000 1.266 116 Y HN 0.711 nan 8.280 nan 0.000 0.448 117 A N 4.239 127.248 122.820 0.316 0.000 2.401 117 A HA 0.671 4.995 4.320 0.008 0.000 0.310 117 A C -2.543 175.236 177.584 0.325 0.000 1.075 117 A CA -0.575 51.666 52.037 0.340 0.000 0.746 117 A CB 1.109 20.238 19.000 0.216 0.000 1.277 117 A HN 0.643 nan 8.150 nan 0.000 0.425 118 Y N 1.311 121.732 120.300 0.201 0.000 2.341 118 Y HA 0.427 4.981 4.550 0.007 0.000 0.338 118 Y C -0.148 175.799 175.900 0.077 0.000 0.965 118 Y CA -1.058 57.104 58.100 0.103 0.000 1.108 118 Y CB 1.113 39.607 38.460 0.057 0.000 1.180 118 Y HN 0.897 nan 8.280 nan 0.000 0.458 119 D N 4.377 124.633 120.400 -0.240 0.000 2.751 119 D HA -0.187 4.457 4.640 0.008 0.000 0.233 119 D C 1.159 177.400 176.300 -0.099 0.000 1.149 119 D CA 1.918 55.760 54.000 -0.264 0.000 0.682 119 D CB -1.160 39.361 40.800 -0.465 0.000 1.068 119 D HN 1.241 nan 8.370 nan 0.000 0.429 120 G N -0.883 107.911 108.800 -0.011 0.000 2.179 120 G HA2 -0.351 3.614 3.960 0.008 0.000 0.260 120 G HA3 -0.351 3.614 3.960 0.008 0.000 0.260 120 G C 0.293 175.226 174.900 0.054 0.000 0.977 120 G CA 0.713 45.826 45.100 0.022 0.000 0.641 120 G HN 0.469 nan 8.290 nan 0.000 0.533 121 K N 0.587 121.038 120.400 0.084 0.000 2.207 121 K HA 0.384 4.708 4.320 0.008 0.000 0.255 121 K C -0.748 175.971 176.600 0.198 0.000 0.941 121 K CA -1.049 55.307 56.287 0.115 0.000 0.825 121 K CB 1.112 33.672 32.500 0.101 0.000 1.119 121 K HN 0.041 nan 8.250 nan 0.000 0.430 122 D N 1.698 122.209 120.400 0.186 0.000 2.583 122 D HA -0.118 4.527 4.640 0.008 0.000 0.232 122 D C 0.173 176.657 176.300 0.308 0.000 1.128 122 D CA 0.805 54.944 54.000 0.233 0.000 0.859 122 D CB 0.344 41.243 40.800 0.166 0.000 1.169 122 D HN 0.482 nan 8.370 nan 0.000 0.481 123 Y N 3.055 123.503 120.300 0.247 0.000 2.583 123 Y HA 0.376 4.930 4.550 0.007 0.000 0.270 123 Y C 0.209 176.191 175.900 0.136 0.000 1.113 123 Y CA 0.081 58.320 58.100 0.231 0.000 1.307 123 Y CB 0.612 39.285 38.460 0.356 0.000 1.369 123 Y HN 0.414 nan 8.280 nan 0.000 0.506 124 I N 0.969 121.680 120.570 0.234 0.000 2.722 124 I HA 0.671 4.845 4.170 0.008 0.000 0.295 124 I C -1.761 174.580 176.117 0.372 0.000 1.161 124 I CA -1.042 60.327 61.300 0.114 0.000 1.032 124 I CB 2.024 39.904 38.000 -0.199 0.000 1.244 124 I HN 0.189 nan 8.210 nan 0.000 0.421 125 A N 6.520 129.584 122.820 0.406 0.000 2.455 125 A HA 0.619 4.943 4.320 0.008 0.000 0.300 125 A C -1.608 176.190 177.584 0.357 0.000 1.040 125 A CA -0.528 51.760 52.037 0.419 0.000 0.697 125 A CB 1.613 20.778 19.000 0.275 0.000 1.265 125 A HN 0.632 nan 8.150 nan 0.000 0.407 126 L N 2.055 123.373 121.223 0.159 0.000 2.410 126 L HA 0.295 4.640 4.340 0.008 0.000 0.273 126 L C 0.501 177.302 176.870 -0.115 0.000 1.152 126 L CA 0.583 55.206 54.840 -0.362 0.000 0.855 126 L CB 0.091 41.878 42.059 -0.453 0.000 1.129 126 L HN 0.718 nan 8.230 nan 0.000 0.463 127 K N 3.394 123.698 120.400 -0.160 0.000 2.120 127 K HA 0.071 4.395 4.320 0.008 0.000 0.245 127 K C 0.810 177.398 176.600 -0.020 0.000 1.024 127 K CA -0.316 55.945 56.287 -0.043 0.000 0.906 127 K CB 0.520 33.001 32.500 -0.032 0.000 1.051 127 K HN 0.653 nan 8.250 nan 0.000 0.491 128 E N 1.096 121.310 120.200 0.024 0.000 2.204 128 E HA -0.212 4.143 4.350 0.008 0.000 0.195 128 E C 1.133 177.763 176.600 0.049 0.000 0.990 128 E CA 1.458 57.889 56.400 0.051 0.000 0.821 128 E CB 0.090 29.819 29.700 0.048 0.000 0.750 128 E HN 0.569 nan 8.360 nan 0.000 0.477 129 D N 0.111 120.522 120.400 0.018 0.000 2.350 129 D HA -0.194 4.450 4.640 0.008 0.000 0.216 129 D C 1.157 177.456 176.300 -0.002 0.000 0.968 129 D CA 0.552 54.562 54.000 0.016 0.000 0.894 129 D CB -0.248 40.554 40.800 0.004 0.000 0.909 129 D HN 0.345 nan 8.370 nan 0.000 0.520 130 L N -2.057 119.142 121.223 -0.040 0.000 4.759 130 L HA -0.310 4.035 4.340 0.008 0.000 0.419 130 L C 1.266 178.049 176.870 -0.144 0.000 1.093 130 L CA 0.905 55.692 54.840 -0.088 0.000 1.037 130 L CB -1.552 40.495 42.059 -0.018 0.000 2.095 130 L HN 0.183 nan 8.230 nan 0.000 0.739 131 R N -0.527 119.889 120.500 -0.140 0.000 2.276 131 R HA 0.185 4.529 4.340 0.008 0.000 0.195 131 R C 0.886 177.096 176.300 -0.148 0.000 0.908 131 R CA 0.803 56.843 56.100 -0.102 0.000 1.083 131 R CB 0.480 30.766 30.300 -0.024 0.000 1.182 131 R HN 0.404 nan 8.270 nan 0.000 0.608 132 S N -0.234 115.363 115.700 -0.173 0.000 2.608 132 S HA 0.470 4.945 4.470 0.008 0.000 0.291 132 S C -1.017 173.441 174.600 -0.238 0.000 1.146 132 S CA -0.857 57.289 58.200 -0.089 0.000 1.043 132 S CB 1.061 64.268 63.200 0.011 0.000 1.037 132 S HN 0.155 nan 8.310 nan 0.000 0.520 133 W N 0.527 121.865 121.300 0.063 0.000 2.573 133 W HA 0.455 5.119 4.660 0.007 0.000 0.326 133 W C -0.247 176.281 176.519 0.015 0.000 1.049 133 W CA -0.651 56.728 57.345 0.056 0.000 1.220 133 W CB 1.626 31.113 29.460 0.046 0.000 1.373 133 W HN 0.501 nan 8.180 nan 0.000 0.507 134 T N 3.175 117.875 114.554 0.243 0.000 2.723 134 T HA 0.506 4.861 4.350 0.008 0.000 0.297 134 T C 0.081 174.834 174.700 0.089 0.000 0.925 134 T CA -0.274 61.906 62.100 0.134 0.000 1.030 134 T CB 0.235 69.167 68.868 0.108 0.000 0.905 134 T HN 0.469 nan 8.240 nan 0.000 0.502 135 A N 2.565 125.381 122.820 -0.007 0.000 2.274 135 A HA 0.708 5.033 4.320 0.008 0.000 0.309 135 A C 1.271 178.780 177.584 -0.126 0.000 1.226 135 A CA -0.678 51.268 52.037 -0.152 0.000 0.853 135 A CB 0.521 19.377 19.000 -0.241 0.000 1.146 135 A HN 0.918 nan 8.150 nan 0.000 0.518 136 A N 2.169 124.900 122.820 -0.150 0.000 2.123 136 A HA 0.370 4.695 4.320 0.008 0.000 0.214 136 A C 0.614 178.168 177.584 -0.051 0.000 1.152 136 A CA 1.469 53.472 52.037 -0.056 0.000 0.728 136 A CB -0.289 18.719 19.000 0.013 0.000 0.814 136 A HN 0.933 nan 8.150 nan 0.000 0.464 137 D N -4.340 115.989 120.400 -0.119 0.000 2.946 137 D HA 0.212 4.856 4.640 0.008 0.000 0.337 137 D C 0.530 176.725 176.300 -0.176 0.000 1.332 137 D CA -0.647 53.305 54.000 -0.080 0.000 0.935 137 D CB -0.312 40.513 40.800 0.042 0.000 1.440 137 D HN -0.201 nan 8.370 nan 0.000 0.540 138 M N 0.009 119.518 119.600 -0.152 0.000 2.159 138 M HA 0.050 4.535 4.480 0.008 0.000 0.263 138 M C 1.996 178.074 176.300 -0.371 0.000 1.063 138 M CA 1.972 57.138 55.300 -0.224 0.000 1.110 138 M CB -1.476 31.024 32.600 -0.167 0.000 1.374 138 M HN 0.684 nan 8.290 nan 0.000 0.411 139 A N -0.007 122.568 122.820 -0.409 0.000 1.873 139 A HA 0.032 4.356 4.320 0.008 0.000 0.215 139 A C 2.391 179.581 177.584 -0.657 0.000 1.186 139 A CA 1.971 53.621 52.037 -0.645 0.000 0.616 139 A CB -0.914 17.667 19.000 -0.698 0.000 0.823 139 A HN 0.465 nan 8.150 nan 0.000 0.442 140 A N -0.814 121.605 122.820 -0.668 0.000 1.972 140 A HA -0.201 4.124 4.320 0.008 0.000 0.219 140 A C 2.069 179.217 177.584 -0.726 0.000 1.169 140 A CA 1.682 53.116 52.037 -1.004 0.000 0.635 140 A CB -0.519 17.779 19.000 -1.170 0.000 0.810 140 A HN 0.652 nan 8.150 nan 0.000 0.446 141 Q N -0.990 118.457 119.800 -0.588 0.000 2.170 141 Q HA -0.112 4.233 4.340 0.008 0.000 0.203 141 Q C 2.086 177.542 176.000 -0.906 0.000 0.976 141 Q CA 1.812 57.235 55.803 -0.632 0.000 0.858 141 Q CB -0.293 28.172 28.738 -0.454 0.000 0.907 141 Q HN 0.678 nan 8.270 nan 0.000 0.433 142 T N 0.021 114.139 114.554 -0.727 0.000 2.746 142 T HA -0.144 4.211 4.350 0.008 0.000 0.267 142 T C 1.859 176.229 174.700 -0.550 0.000 1.039 142 T CA 1.722 63.453 62.100 -0.615 0.000 1.142 142 T CB -0.363 68.103 68.868 -0.670 0.000 0.866 142 T HN 0.340 nan 8.240 nan 0.000 0.444 143 T N 1.680 115.850 114.554 -0.640 0.000 2.746 143 T HA -0.075 4.279 4.350 0.008 0.000 0.267 143 T C 1.948 176.103 174.700 -0.909 0.000 1.039 143 T CA 1.227 62.852 62.100 -0.792 0.000 1.142 143 T CB -0.192 68.128 68.868 -0.913 0.000 0.866 143 T HN 0.419 nan 8.240 nan 0.000 0.444 144 K N 0.555 120.490 120.400 -0.775 0.000 2.074 144 K HA -0.219 4.105 4.320 0.008 0.000 0.209 144 K C 2.015 178.466 176.600 -0.249 0.000 1.048 144 K CA 1.728 57.679 56.287 -0.561 0.000 0.926 144 K CB -0.270 32.002 32.500 -0.381 0.000 0.713 144 K HN 0.608 nan 8.250 nan 0.000 0.444 145 H N -0.478 118.448 119.070 -0.240 0.000 2.421 145 H HA -0.061 4.499 4.556 0.008 0.000 0.298 145 H C 1.907 177.177 175.328 -0.097 0.000 1.087 145 H CA 1.174 57.141 56.048 -0.135 0.000 1.330 145 H CB 0.216 29.901 29.762 -0.128 0.000 1.388 145 H HN 0.206 nan 8.280 nan 0.000 0.526 146 K N -0.048 120.335 120.400 -0.028 0.000 2.062 146 K HA -0.117 4.208 4.320 0.008 0.000 0.205 146 K C 1.153 177.866 176.600 0.188 0.000 1.051 146 K CA 0.914 57.233 56.287 0.053 0.000 0.941 146 K CB 0.145 32.662 32.500 0.029 0.000 0.719 146 K HN 0.301 nan 8.250 nan 0.000 0.440 147 W N 1.408 122.548 121.300 -0.266 0.000 3.139 147 W HA 0.119 4.784 4.660 0.008 0.000 0.260 147 W C 1.124 177.627 176.519 -0.027 0.000 1.312 147 W CA -0.056 57.105 57.345 -0.307 0.000 1.606 147 W CB -0.068 28.882 29.460 -0.849 0.000 1.118 147 W HN 0.167 nan 8.180 nan 0.000 0.675 148 E N -0.009 120.314 120.200 0.205 0.000 2.340 148 E HA 0.160 4.515 4.350 0.008 0.000 0.194 148 E C 1.078 177.743 176.600 0.109 0.000 0.996 148 E CA -0.041 56.507 56.400 0.246 0.000 0.869 148 E CB 0.104 29.920 29.700 0.192 0.000 0.835 148 E HN -0.055 nan 8.360 nan 0.000 0.493 149 A N 2.444 125.272 122.820 0.013 0.000 2.531 149 A HA 0.031 4.356 4.320 0.008 0.000 0.236 149 A C -1.470 175.998 177.584 -0.193 0.000 1.062 149 A CA -1.031 50.943 52.037 -0.105 0.000 0.760 149 A CB -0.057 18.834 19.000 -0.182 0.000 0.995 149 A HN -0.030 nan 8.150 nan 0.000 0.501 150 P HA -0.337 nan 4.420 nan 0.000 0.216 150 P C 1.262 178.523 177.300 -0.065 0.000 1.151 150 P CA 2.563 65.632 63.100 -0.051 0.000 0.953 150 P CB -0.551 31.164 31.700 0.026 0.000 0.789 151 H N -0.955 118.133 119.070 0.030 0.000 2.387 151 H HA -0.051 4.509 4.556 0.007 0.000 0.299 151 H C 2.051 177.389 175.328 0.017 0.000 1.090 151 H CA 1.656 57.714 56.048 0.017 0.000 1.332 151 H CB -1.291 28.474 29.762 0.005 0.000 1.386 151 H HN 0.106 nan 8.280 nan 0.000 0.516 152 V N 1.611 121.368 119.914 -0.261 0.000 2.453 152 V HA -0.028 4.096 4.120 0.008 0.000 0.247 152 V C 2.786 178.880 176.094 0.001 0.000 1.048 152 V CA 1.684 63.938 62.300 -0.078 0.000 1.049 152 V CB -0.993 30.756 31.823 -0.123 0.000 0.672 152 V HN 0.559 nan 8.190 nan 0.000 0.457 153 A N -0.151 122.681 122.820 0.021 0.000 1.883 153 A HA -0.254 4.071 4.320 0.008 0.000 0.217 153 A C 2.320 179.929 177.584 0.043 0.000 1.186 153 A CA 2.050 54.136 52.037 0.081 0.000 0.624 153 A CB -0.813 18.235 19.000 0.081 0.000 0.822 153 A HN 0.642 nan 8.150 nan 0.000 0.444 154 E N -0.077 120.140 120.200 0.027 0.000 2.077 154 E HA -0.219 4.136 4.350 0.008 0.000 0.193 154 E C 2.170 178.781 176.600 0.017 0.000 0.989 154 E CA 1.548 57.959 56.400 0.019 0.000 0.800 154 E CB -0.280 29.436 29.700 0.026 0.000 0.746 154 E HN 0.770 nan 8.360 nan 0.000 0.452 155 Q N -0.114 119.702 119.800 0.025 0.000 2.084 155 Q HA -0.165 4.179 4.340 0.008 0.000 0.202 155 Q C 2.274 178.284 176.000 0.017 0.000 0.978 155 Q CA 1.166 56.980 55.803 0.017 0.000 0.844 155 Q CB -0.109 28.634 28.738 0.008 0.000 0.898 155 Q HN 0.170 nan 8.270 nan 0.000 0.426 156 L N 0.637 121.872 121.223 0.019 0.000 2.109 156 L HA -0.110 4.234 4.340 0.008 0.000 0.207 156 L C 2.264 179.162 176.870 0.047 0.000 1.086 156 L CA 1.649 56.510 54.840 0.034 0.000 0.760 156 L CB -0.390 41.719 42.059 0.082 0.000 0.910 156 L HN -0.004 nan 8.230 nan 0.000 0.437 157 R N -0.359 120.148 120.500 0.012 0.000 2.081 157 R HA -0.100 4.244 4.340 0.008 0.000 0.235 157 R C 2.200 178.460 176.300 -0.066 0.000 1.131 157 R CA 1.504 57.582 56.100 -0.036 0.000 0.960 157 R CB -0.459 29.815 30.300 -0.043 0.000 0.856 157 R HN 0.454 nan 8.270 nan 0.000 0.436 158 A N -0.447 122.357 122.820 -0.027 0.000 1.933 158 A HA -0.201 4.124 4.320 0.008 0.000 0.218 158 A C 2.021 179.600 177.584 -0.009 0.000 1.175 158 A CA 1.369 53.388 52.037 -0.029 0.000 0.628 158 A CB -0.838 18.164 19.000 0.002 0.000 0.814 158 A HN 0.612 nan 8.150 nan 0.000 0.444 159 Y N 0.321 120.573 120.300 -0.079 0.000 2.133 159 Y HA -0.112 4.442 4.550 0.007 0.000 0.287 159 Y C 1.939 177.804 175.900 -0.059 0.000 1.134 159 Y CA 1.949 60.004 58.100 -0.075 0.000 1.133 159 Y CB -0.277 38.103 38.460 -0.134 0.000 0.987 159 Y HN 0.195 nan 8.280 nan 0.000 0.502 160 L N -0.330 120.816 121.223 -0.128 0.000 2.179 160 L HA -0.111 4.233 4.340 0.008 0.000 0.208 160 L C 2.223 178.964 176.870 -0.216 0.000 1.096 160 L CA 1.392 56.136 54.840 -0.159 0.000 0.779 160 L CB -0.340 41.735 42.059 0.027 0.000 0.922 160 L HN 0.256 nan 8.230 nan 0.000 0.443 161 E N -0.657 119.307 120.200 -0.393 0.000 2.250 161 E HA -0.027 4.327 4.350 0.008 0.000 0.192 161 E C 1.845 178.228 176.600 -0.362 0.000 0.986 161 E CA 0.645 56.621 56.400 -0.706 0.000 0.849 161 E CB 0.221 29.460 29.700 -0.768 0.000 0.797 161 E HN 0.487 nan 8.360 nan 0.000 0.482 162 G N 0.057 108.712 108.800 -0.242 0.000 2.728 162 G HA2 -0.093 3.872 3.960 0.008 0.000 0.223 162 G HA3 -0.093 3.872 3.960 0.008 0.000 0.223 162 G C 1.473 176.313 174.900 -0.101 0.000 1.379 162 G CA 0.476 45.493 45.100 -0.139 0.000 0.870 162 G HN 0.070 nan 8.290 nan 0.000 0.591 163 T N 0.508 115.002 114.554 -0.100 0.000 2.720 163 T HA -0.229 4.126 4.350 0.008 0.000 0.268 163 T C 2.310 176.982 174.700 -0.047 0.000 1.037 163 T CA 1.545 63.654 62.100 0.015 0.000 1.144 163 T CB -0.631 68.281 68.868 0.073 0.000 0.864 163 T HN 0.353 nan 8.240 nan 0.000 0.444 164 c N 1.119 119.452 118.600 -0.446 0.000 2.446 164 c HA -0.017 4.557 4.570 0.008 0.000 0.277 164 c C 2.772 176.835 174.090 -0.045 0.000 1.275 164 c CA 0.452 56.598 56.329 -0.305 0.000 1.727 164 c CB -1.254 40.969 42.510 -0.478 0.000 2.010 164 c HN 0.379 nan 8.230 nan 0.000 0.486 165 V N 0.899 120.782 119.914 -0.052 0.000 2.295 165 V HA -0.198 3.927 4.120 0.008 0.000 0.246 165 V C 2.463 178.526 176.094 -0.052 0.000 1.049 165 V CA 2.400 64.699 62.300 -0.001 0.000 1.024 165 V CB -0.845 31.014 31.823 0.060 0.000 0.648 165 V HN 0.589 nan 8.190 nan 0.000 0.447 166 E N -1.053 119.110 120.200 -0.062 0.000 2.070 166 E HA -0.285 4.070 4.350 0.008 0.000 0.197 166 E C 2.046 178.444 176.600 -0.337 0.000 1.004 166 E CA 2.098 58.398 56.400 -0.168 0.000 0.805 166 E CB -0.246 29.361 29.700 -0.155 0.000 0.744 166 E HN 0.720 nan 8.360 nan 0.000 0.451 167 W N 0.561 121.715 121.300 -0.243 0.000 2.418 167 W HA -0.079 4.584 4.660 0.005 0.000 0.292 167 W C 2.169 178.301 176.519 -0.646 0.000 1.213 167 W CA 0.141 57.206 57.345 -0.467 0.000 1.283 167 W CB -0.527 28.735 29.460 -0.330 0.000 1.119 167 W HN 0.123 nan 8.180 nan 0.000 0.542 168 L N 1.316 122.453 121.223 -0.142 0.000 2.013 168 L HA -0.208 4.137 4.340 0.008 0.000 0.212 168 L C 2.227 178.877 176.870 -0.367 0.000 1.073 168 L CA 1.983 56.733 54.840 -0.150 0.000 0.753 168 L CB -0.912 41.093 42.059 -0.090 0.000 0.890 168 L HN -0.041 nan 8.230 nan 0.000 0.432 169 R N -0.963 119.303 120.500 -0.390 0.000 2.092 169 R HA -0.146 4.198 4.340 0.008 0.000 0.231 169 R C 2.429 178.504 176.300 -0.376 0.000 1.119 169 R CA 1.447 57.258 56.100 -0.482 0.000 0.970 169 R CB -0.493 29.702 30.300 -0.176 0.000 0.864 169 R HN 0.402 nan 8.270 nan 0.000 0.440 170 R N 0.232 120.490 120.500 -0.403 0.000 2.083 170 R HA -0.192 4.152 4.340 0.008 0.000 0.237 170 R C 1.649 177.808 176.300 -0.237 0.000 1.137 170 R CA 1.638 57.511 56.100 -0.380 0.000 0.951 170 R CB -0.242 29.669 30.300 -0.649 0.000 0.851 170 R HN 0.190 nan 8.270 nan 0.000 0.434 171 Y N 1.020 121.178 120.300 -0.238 0.000 2.145 171 Y HA -0.166 4.389 4.550 0.008 0.000 0.286 171 Y C 2.246 177.786 175.900 -0.600 0.000 1.145 171 Y CA 0.917 58.806 58.100 -0.351 0.000 1.148 171 Y CB -0.775 37.476 38.460 -0.347 0.000 0.981 171 Y HN 0.045 nan 8.280 nan 0.000 0.507 172 L N -0.206 120.759 121.223 -0.430 0.000 2.043 172 L HA -0.264 4.080 4.340 0.008 0.000 0.212 172 L C 2.283 178.990 176.870 -0.271 0.000 1.075 172 L CA 1.728 56.249 54.840 -0.532 0.000 0.752 172 L CB -0.518 40.954 42.059 -0.977 0.000 0.891 172 L HN 0.265 nan 8.230 nan 0.000 0.432 173 E N -0.275 119.842 120.200 -0.137 0.000 2.028 173 E HA -0.167 4.188 4.350 0.008 0.000 0.190 173 E C 1.959 178.523 176.600 -0.060 0.000 0.984 173 E CA 1.107 57.508 56.400 0.001 0.000 0.800 173 E CB -0.051 29.671 29.700 0.036 0.000 0.758 173 E HN 0.413 nan 8.360 nan 0.000 0.448 174 N N 0.054 118.708 118.700 -0.077 0.000 2.244 174 N HA -0.072 4.673 4.740 0.008 0.000 0.183 174 N C 1.251 176.734 175.510 -0.044 0.000 1.016 174 N CA 1.227 54.273 53.050 -0.007 0.000 0.866 174 N CB -0.118 38.429 38.487 0.101 0.000 0.980 174 N HN 0.150 nan 8.380 nan 0.000 0.430 175 G N 0.093 108.698 108.800 -0.324 0.000 3.820 175 G HA2 0.042 4.006 3.960 0.008 0.000 0.293 175 G HA3 0.042 4.006 3.960 0.008 0.000 0.293 175 G C 1.119 175.765 174.900 -0.424 0.000 1.152 175 G CA -0.387 44.367 45.100 -0.577 0.000 0.921 175 G HN 0.162 nan 8.290 nan 0.000 0.544 176 K N 0.727 121.007 120.400 -0.200 0.000 2.034 176 K HA -0.214 4.111 4.320 0.008 0.000 0.214 176 K C 2.013 178.575 176.600 -0.065 0.000 1.051 176 K CA 1.955 58.182 56.287 -0.101 0.000 0.931 176 K CB -0.025 32.459 32.500 -0.026 0.000 0.715 176 K HN 0.373 nan 8.250 nan 0.000 0.446 177 E N -0.719 119.456 120.200 -0.041 0.000 2.160 177 E HA -0.146 4.208 4.350 0.008 0.000 0.195 177 E C 1.763 178.348 176.600 -0.025 0.000 0.991 177 E CA 1.788 58.182 56.400 -0.010 0.000 0.810 177 E CB 0.072 29.780 29.700 0.013 0.000 0.742 177 E HN 0.375 nan 8.360 nan 0.000 0.466 178 T N -0.023 114.488 114.554 -0.071 0.000 3.004 178 T HA 0.120 4.474 4.350 0.008 0.000 0.243 178 T C 1.754 176.366 174.700 -0.147 0.000 1.020 178 T CA 0.360 62.402 62.100 -0.097 0.000 1.145 178 T CB 0.117 68.986 68.868 0.002 0.000 0.876 178 T HN 0.026 nan 8.240 nan 0.000 0.449 179 L N 0.617 121.722 121.223 -0.196 0.000 2.249 179 L HA 0.183 4.528 4.340 0.008 0.000 0.207 179 L C 2.241 179.154 176.870 0.072 0.000 1.090 179 L CA 0.845 55.620 54.840 -0.107 0.000 0.802 179 L CB -0.283 41.561 42.059 -0.359 0.000 0.947 179 L HN 0.187 nan 8.230 nan 0.000 0.453 180 Q N 0.677 120.503 119.800 0.044 0.000 2.320 180 Q HA 0.050 4.394 4.340 0.008 0.000 0.201 180 Q C 0.392 176.511 176.000 0.198 0.000 0.910 180 Q CA -0.189 55.710 55.803 0.159 0.000 0.946 180 Q CB 0.314 29.132 28.738 0.132 0.000 1.062 180 Q HN 0.457 nan 8.270 nan 0.000 0.503 181 R N -0.030 120.581 120.500 0.186 0.000 2.560 181 R HA 0.349 4.694 4.340 0.008 0.000 0.270 181 R C -0.746 175.750 176.300 0.327 0.000 1.074 181 R CA 0.027 56.248 56.100 0.202 0.000 1.140 181 R CB 0.767 31.145 30.300 0.129 0.000 1.073 181 R HN -0.312 nan 8.270 nan 0.000 0.527 182 T N 1.681 116.403 114.554 0.280 0.000 2.890 182 T HA 0.198 4.552 4.350 0.008 0.000 0.295 182 T C -1.556 173.327 174.700 0.305 0.000 0.993 182 T CA -0.759 61.538 62.100 0.328 0.000 0.979 182 T CB 1.298 70.309 68.868 0.238 0.000 0.967 182 T HN 0.508 nan 8.240 nan 0.000 0.441 183 D N 2.798 123.425 120.400 0.379 0.000 2.373 183 D HA 0.512 5.157 4.640 0.008 0.000 0.227 183 D C 0.167 176.592 176.300 0.208 0.000 1.091 183 D CA -0.291 53.871 54.000 0.270 0.000 0.840 183 D CB 1.403 42.368 40.800 0.274 0.000 1.060 183 D HN 0.685 nan 8.370 nan 0.000 0.502 184 A N 4.304 127.206 122.820 0.137 0.000 2.462 184 A HA 0.375 4.699 4.320 0.008 0.000 0.243 184 A C -2.045 175.540 177.584 0.001 0.000 1.076 184 A CA -0.863 51.196 52.037 0.036 0.000 0.773 184 A CB -0.139 18.906 19.000 0.074 0.000 1.010 184 A HN 0.325 nan 8.150 nan 0.000 0.493 185 P HA 0.136 nan 4.420 nan 0.000 0.271 185 P C -0.858 176.498 177.300 0.093 0.000 1.216 185 P CA 0.055 63.184 63.100 0.050 0.000 0.776 185 P CB 0.504 32.129 31.700 -0.126 0.000 0.881 186 K N 1.726 122.223 120.400 0.161 0.000 2.258 186 K HA 0.384 4.709 4.320 0.008 0.000 0.284 186 K C 0.474 177.194 176.600 0.200 0.000 1.051 186 K CA -0.290 56.084 56.287 0.146 0.000 0.923 186 K CB 0.654 33.233 32.500 0.132 0.000 1.046 186 K HN 0.504 nan 8.250 nan 0.000 0.474 187 T N 0.084 114.744 114.554 0.176 0.000 2.887 187 T HA 0.510 4.865 4.350 0.008 0.000 0.288 187 T C -0.402 174.466 174.700 0.280 0.000 1.021 187 T CA -0.907 61.314 62.100 0.202 0.000 1.000 187 T CB 1.620 70.547 68.868 0.099 0.000 1.034 187 T HN 0.816 nan 8.240 nan 0.000 0.467 188 H N 0.754 119.946 119.070 0.202 0.000 2.918 188 H HA 0.645 5.205 4.556 0.007 0.000 0.303 188 H C -1.932 173.592 175.328 0.326 0.000 1.380 188 H CA -1.302 54.862 56.048 0.193 0.000 1.134 188 H CB 1.642 31.475 29.762 0.119 0.000 1.842 188 H HN 0.756 nan 8.280 nan 0.000 0.533 189 M N 1.809 121.629 119.600 0.367 0.000 2.457 189 M HA 0.391 4.875 4.480 0.008 0.000 0.300 189 M C -1.116 175.527 176.300 0.571 0.000 1.141 189 M CA -0.470 55.090 55.300 0.433 0.000 0.901 189 M CB 2.409 35.337 32.600 0.546 0.000 1.687 189 M HN 0.928 nan 8.290 nan 0.000 0.449 190 T N -0.788 114.022 114.554 0.427 0.000 2.924 190 T HA 0.532 4.887 4.350 0.008 0.000 0.291 190 T C -1.123 173.503 174.700 -0.124 0.000 1.045 190 T CA -0.662 61.594 62.100 0.261 0.000 1.015 190 T CB 1.657 70.704 68.868 0.297 0.000 1.103 190 T HN 0.756 nan 8.240 nan 0.000 0.496 191 H N 0.945 119.656 119.070 -0.598 0.000 2.744 191 H HA 0.401 4.961 4.556 0.007 0.000 0.339 191 H C -1.585 173.312 175.328 -0.719 0.000 1.004 191 H CA -0.400 55.144 56.048 -0.840 0.000 1.257 191 H CB 1.198 30.034 29.762 -1.544 0.000 1.552 191 H HN 0.880 nan 8.280 nan 0.000 0.522 192 H N 2.210 120.987 119.070 -0.488 0.000 2.667 192 H HA 0.462 5.022 4.556 0.007 0.000 0.353 192 H C -0.459 174.640 175.328 -0.383 0.000 1.072 192 H CA -0.424 55.448 56.048 -0.294 0.000 1.214 192 H CB 1.823 31.471 29.762 -0.190 0.000 1.600 192 H HN 0.763 nan 8.280 nan 0.000 0.527 193 A N 2.399 125.147 122.820 -0.120 0.000 2.454 193 A HA 0.235 4.559 4.320 0.008 0.000 0.260 193 A C 1.337 178.840 177.584 -0.135 0.000 1.106 193 A CA -0.012 51.937 52.037 -0.147 0.000 0.780 193 A CB -0.141 18.822 19.000 -0.061 0.000 1.044 193 A HN 0.745 nan 8.150 nan 0.000 0.498 194 V N 0.928 120.730 119.914 -0.186 0.000 3.354 194 V HA 0.257 4.382 4.120 0.008 0.000 0.258 194 V C 0.702 176.684 176.094 -0.187 0.000 1.159 194 V CA 1.323 63.525 62.300 -0.164 0.000 1.125 194 V CB -1.433 30.294 31.823 -0.159 0.000 0.774 194 V HN 1.206 nan 8.190 nan 0.000 0.464 195 S N 0.613 116.154 115.700 -0.264 0.000 2.800 195 S HA 0.331 4.806 4.470 0.008 0.000 0.293 195 S C 0.016 174.437 174.600 -0.298 0.000 1.209 195 S CA 0.094 58.098 58.200 -0.326 0.000 0.884 195 S CB 0.979 63.806 63.200 -0.621 0.000 1.244 195 S HN 0.378 nan 8.310 nan 0.000 0.540 196 D N -0.368 119.874 120.400 -0.263 0.000 2.355 196 D HA 0.034 4.678 4.640 0.008 0.000 0.218 196 D C 1.199 177.453 176.300 -0.077 0.000 1.004 196 D CA 0.683 54.616 54.000 -0.113 0.000 0.880 196 D CB -0.389 40.406 40.800 -0.010 0.000 0.911 196 D HN 0.738 nan 8.370 nan 0.000 0.528 197 H N -1.333 117.726 119.070 -0.019 0.000 2.986 197 H HA 0.400 4.960 4.556 0.008 0.000 0.267 197 H C -0.236 175.071 175.328 -0.034 0.000 1.072 197 H CA -0.313 55.725 56.048 -0.018 0.000 1.202 197 H CB 0.532 30.285 29.762 -0.014 0.000 1.535 197 H HN 0.079 nan 8.280 nan 0.000 0.522 198 E N 0.763 120.821 120.200 -0.238 0.000 2.340 198 E HA 0.722 5.077 4.350 0.008 0.000 0.273 198 E C -1.351 175.110 176.600 -0.232 0.000 0.891 198 E CA -1.028 55.276 56.400 -0.161 0.000 0.757 198 E CB 2.997 32.626 29.700 -0.117 0.000 1.231 198 E HN 0.364 nan 8.360 nan 0.000 0.439 199 A N 1.167 123.816 122.820 -0.284 0.000 2.454 199 A HA 0.686 5.010 4.320 0.008 0.000 0.302 199 A C -0.793 176.497 177.584 -0.490 0.000 1.079 199 A CA -0.657 51.110 52.037 -0.451 0.000 0.731 199 A CB 1.840 20.412 19.000 -0.712 0.000 1.299 199 A HN 0.434 nan 8.150 nan 0.000 0.413 200 T N 2.112 116.370 114.554 -0.492 0.000 2.767 200 T HA 0.497 4.852 4.350 0.008 0.000 0.288 200 T C -0.298 174.085 174.700 -0.529 0.000 0.963 200 T CA 0.044 61.883 62.100 -0.436 0.000 1.019 200 T CB 0.166 68.860 68.868 -0.290 0.000 0.923 200 T HN 0.410 nan 8.240 nan 0.000 0.468 201 L N 3.909 124.802 121.223 -0.549 0.000 2.282 201 L HA 0.559 4.903 4.340 0.008 0.000 0.288 201 L C 0.435 177.186 176.870 -0.199 0.000 1.033 201 L CA -0.650 53.936 54.840 -0.424 0.000 0.807 201 L CB 1.188 42.907 42.059 -0.568 0.000 1.209 201 L HN 0.433 nan 8.230 nan 0.000 0.423 202 R N 3.184 123.692 120.500 0.013 0.000 2.439 202 R HA 0.399 4.743 4.340 0.008 0.000 0.310 202 R C -1.344 175.083 176.300 0.212 0.000 0.955 202 R CA -0.476 55.656 56.100 0.052 0.000 0.853 202 R CB 1.666 31.794 30.300 -0.288 0.000 1.171 202 R HN 0.670 nan 8.270 nan 0.000 0.449 203 c N 6.255 125.034 118.600 0.298 0.000 2.307 203 c HA 0.544 5.119 4.570 0.008 0.000 0.340 203 c C -0.971 173.117 174.090 -0.004 0.000 1.275 203 c CA -0.552 55.855 56.329 0.130 0.000 1.811 203 c CB -0.462 41.967 42.510 -0.134 0.000 2.372 203 c HN 0.894 nan 8.230 nan 0.000 0.531 204 W N 4.206 125.461 121.300 -0.074 0.000 2.520 204 W HA 0.619 5.284 4.660 0.008 0.000 0.323 204 W C -0.087 176.460 176.519 0.047 0.000 1.062 204 W CA -0.369 56.962 57.345 -0.023 0.000 1.215 204 W CB 1.571 30.822 29.460 -0.349 0.000 1.340 204 W HN 0.905 nan 8.180 nan 0.000 0.516 205 A N 4.782 127.859 122.820 0.429 0.000 2.319 205 A HA 0.869 5.194 4.320 0.008 0.000 0.310 205 A C -1.380 176.583 177.584 0.632 0.000 1.152 205 A CA -0.554 51.708 52.037 0.374 0.000 0.783 205 A CB 0.611 19.673 19.000 0.105 0.000 1.184 205 A HN 0.689 nan 8.150 nan 0.000 0.474 206 L N 1.189 122.729 121.223 0.528 0.000 2.354 206 L HA 0.604 4.949 4.340 0.008 0.000 0.264 206 L C 0.961 178.022 176.870 0.318 0.000 1.008 206 L CA -0.782 54.306 54.840 0.412 0.000 0.819 206 L CB 2.037 44.272 42.059 0.293 0.000 1.339 206 L HN 0.901 nan 8.230 nan 0.000 0.420 207 S N 1.229 117.011 115.700 0.135 0.000 3.698 207 S HA -0.207 4.267 4.470 0.008 0.000 0.338 207 S C -0.304 174.385 174.600 0.148 0.000 1.089 207 S CA 0.774 59.023 58.200 0.080 0.000 0.991 207 S CB -1.199 62.054 63.200 0.087 0.000 0.909 207 S HN 0.497 nan 8.310 nan 0.000 0.485 208 F N -0.354 119.678 119.950 0.136 0.000 2.440 208 F HA 0.835 5.368 4.527 0.009 0.000 0.328 208 F C -0.580 175.436 175.800 0.360 0.000 1.070 208 F CA -1.375 56.680 58.000 0.093 0.000 1.011 208 F CB 0.691 39.562 39.000 -0.216 0.000 1.226 208 F HN 0.125 nan 8.300 nan 0.000 0.491 209 Y N 2.845 123.427 120.300 0.470 0.000 2.436 209 Y HA 0.448 5.007 4.550 0.014 0.000 0.327 209 Y C -2.938 173.277 175.900 0.524 0.000 1.138 209 Y CA -2.296 56.096 58.100 0.488 0.000 1.042 209 Y CB 2.223 40.875 38.460 0.319 0.000 1.302 209 Y HN 0.531 nan 8.280 nan 0.000 0.439 210 P HA 0.222 nan 4.420 nan 0.000 0.277 210 P C -0.125 177.128 177.300 -0.078 0.000 1.276 210 P CA 0.402 63.079 63.100 -0.705 0.000 0.788 210 P CB 1.048 32.399 31.700 -0.581 0.000 1.114 211 A N -0.789 121.782 122.820 -0.415 0.000 1.968 211 A HA -0.098 4.227 4.320 0.008 0.000 0.217 211 A C 1.129 178.719 177.584 0.011 0.000 1.169 211 A CA 0.965 52.724 52.037 -0.464 0.000 0.638 211 A CB -1.168 17.100 19.000 -1.219 0.000 0.812 211 A HN 0.588 nan 8.150 nan 0.000 0.446 212 E N -0.033 120.096 120.200 -0.118 0.000 2.585 212 E HA 0.289 4.643 4.350 0.008 0.000 0.252 212 E C -0.541 176.021 176.600 -0.063 0.000 0.981 212 E CA 0.586 56.923 56.400 -0.106 0.000 0.943 212 E CB -0.120 29.477 29.700 -0.172 0.000 0.923 212 E HN 0.423 nan 8.360 nan 0.000 0.486 213 I N 2.983 123.516 120.570 -0.062 0.000 2.908 213 I HA 0.340 4.514 4.170 0.008 0.000 0.300 213 I C -1.328 174.729 176.117 -0.101 0.000 1.385 213 I CA -0.391 60.842 61.300 -0.111 0.000 1.004 213 I CB 2.273 40.073 38.000 -0.334 0.000 1.309 213 I HN 0.437 nan 8.210 nan 0.000 0.449 214 T N 6.605 121.100 114.554 -0.099 0.000 2.812 214 T HA 0.635 4.989 4.350 0.008 0.000 0.282 214 T C -1.053 173.598 174.700 -0.081 0.000 0.990 214 T CA -0.372 61.683 62.100 -0.076 0.000 0.960 214 T CB 1.384 70.217 68.868 -0.059 0.000 0.948 214 T HN 0.216 nan 8.240 nan 0.000 0.438 215 L N 3.939 125.119 121.223 -0.072 0.000 2.356 215 L HA 0.716 5.061 4.340 0.008 0.000 0.277 215 L C 0.218 177.055 176.870 -0.054 0.000 0.996 215 L CA -0.173 54.616 54.840 -0.084 0.000 0.822 215 L CB 1.866 43.877 42.059 -0.080 0.000 1.256 215 L HN 0.910 nan 8.230 nan 0.000 0.413 216 T N -1.356 113.158 114.554 -0.066 0.000 2.916 216 T HA 0.582 4.936 4.350 0.008 0.000 0.305 216 T C -1.137 173.565 174.700 0.003 0.000 1.119 216 T CA -0.752 61.358 62.100 0.016 0.000 1.008 216 T CB 0.950 69.833 68.868 0.024 0.000 1.129 216 T HN 0.301 nan 8.240 nan 0.000 0.480 217 W N 1.184 122.570 121.300 0.142 0.000 2.496 217 W HA 0.590 5.255 4.660 0.008 0.000 0.327 217 W C 0.286 176.916 176.519 0.185 0.000 1.086 217 W CA -0.510 56.958 57.345 0.204 0.000 1.222 217 W CB 1.630 31.209 29.460 0.198 0.000 1.304 217 W HN 0.646 nan 8.180 nan 0.000 0.547 218 Q N 2.408 122.519 119.800 0.518 0.000 2.345 218 Q HA 0.517 4.861 4.340 0.008 0.000 0.268 218 Q C -0.723 175.400 176.000 0.206 0.000 1.054 218 Q CA -1.307 54.671 55.803 0.292 0.000 0.835 218 Q CB 2.902 31.758 28.738 0.197 0.000 1.339 218 Q HN 0.371 nan 8.270 nan 0.000 0.447 219 R N 1.798 122.280 120.500 -0.030 0.000 2.409 219 R HA 0.150 4.495 4.340 0.008 0.000 0.313 219 R C -1.060 175.144 176.300 -0.161 0.000 0.953 219 R CA -0.206 55.688 56.100 -0.342 0.000 0.849 219 R CB 0.638 30.582 30.300 -0.593 0.000 1.171 219 R HN 0.640 nan 8.270 nan 0.000 0.458 220 D N 3.722 124.054 120.400 -0.113 0.000 2.701 220 D HA -0.196 4.449 4.640 0.008 0.000 0.235 220 D C 0.773 177.069 176.300 -0.008 0.000 1.155 220 D CA 1.958 55.934 54.000 -0.040 0.000 0.649 220 D CB -1.057 39.713 40.800 -0.050 0.000 1.050 220 D HN 1.077 nan 8.370 nan 0.000 0.425 221 G N -0.120 108.695 108.800 0.024 0.000 2.179 221 G HA2 -0.359 3.606 3.960 0.008 0.000 0.260 221 G HA3 -0.359 3.606 3.960 0.008 0.000 0.260 221 G C 0.067 174.963 174.900 -0.007 0.000 0.977 221 G CA 0.515 45.628 45.100 0.022 0.000 0.641 221 G HN 0.675 nan 8.290 nan 0.000 0.533 222 E N 1.199 121.395 120.200 -0.006 0.000 2.134 222 E HA 0.421 4.776 4.350 0.008 0.000 0.278 222 E C -0.838 175.772 176.600 0.016 0.000 0.959 222 E CA -0.828 55.567 56.400 -0.008 0.000 0.783 222 E CB 0.472 30.163 29.700 -0.015 0.000 1.095 222 E HN 0.121 nan 8.360 nan 0.000 0.399 223 D N 3.910 124.316 120.400 0.010 0.000 2.531 223 D HA -0.060 4.585 4.640 0.008 0.000 0.239 223 D C -0.030 176.311 176.300 0.068 0.000 1.144 223 D CA 0.629 54.651 54.000 0.038 0.000 0.869 223 D CB 0.711 41.516 40.800 0.009 0.000 1.160 223 D HN 0.387 nan 8.370 nan 0.000 0.484 224 Q N 1.758 121.633 119.800 0.126 0.000 2.268 224 Q HA 0.065 4.409 4.340 0.008 0.000 0.289 224 Q C 1.124 177.193 176.000 0.116 0.000 0.893 224 Q CA -0.061 55.822 55.803 0.132 0.000 1.057 224 Q CB 0.019 28.883 28.738 0.211 0.000 1.173 224 Q HN 0.531 nan 8.270 nan 0.000 0.449 225 T N -1.375 113.228 114.554 0.083 0.000 2.665 225 T HA -0.250 4.105 4.350 0.008 0.000 0.268 225 T C 1.570 176.300 174.700 0.051 0.000 1.035 225 T CA 1.344 63.483 62.100 0.065 0.000 1.151 225 T CB -0.017 68.874 68.868 0.037 0.000 0.862 225 T HN 0.379 nan 8.240 nan 0.000 0.438 226 Q N 0.777 120.601 119.800 0.040 0.000 2.436 226 Q HA 0.009 4.353 4.340 0.008 0.000 0.209 226 Q C 1.089 177.106 176.000 0.029 0.000 0.965 226 Q CA 0.807 56.626 55.803 0.028 0.000 0.910 226 Q CB 0.105 28.855 28.738 0.021 0.000 0.980 226 Q HN 0.613 nan 8.270 nan 0.000 0.491 227 D N 0.098 120.523 120.400 0.042 0.000 2.469 227 D HA 0.074 4.719 4.640 0.008 0.000 0.215 227 D C -0.335 175.981 176.300 0.026 0.000 1.154 227 D CA 0.210 54.228 54.000 0.030 0.000 0.832 227 D CB 0.940 41.760 40.800 0.035 0.000 1.008 227 D HN 0.003 nan 8.370 nan 0.000 0.506 228 T N 1.115 115.704 114.554 0.059 0.000 2.767 228 T HA 0.161 4.516 4.350 0.008 0.000 0.288 228 T C 0.063 174.806 174.700 0.072 0.000 0.963 228 T CA -0.383 61.770 62.100 0.088 0.000 1.019 228 T CB 2.326 71.308 68.868 0.191 0.000 0.923 228 T HN -0.027 nan 8.240 nan 0.000 0.468 229 E N 2.997 123.248 120.200 0.086 0.000 2.152 229 E HA 0.377 4.732 4.350 0.008 0.000 0.285 229 E C -1.186 175.437 176.600 0.038 0.000 1.043 229 E CA -0.680 55.764 56.400 0.074 0.000 0.839 229 E CB 0.418 30.203 29.700 0.143 0.000 1.069 229 E HN 0.301 nan 8.360 nan 0.000 0.399 230 L N 6.780 127.947 121.223 -0.093 0.000 2.343 230 L HA 0.322 4.667 4.340 0.008 0.000 0.278 230 L C -0.913 175.747 176.870 -0.350 0.000 0.996 230 L CA -0.887 53.849 54.840 -0.175 0.000 0.831 230 L CB 1.519 43.537 42.059 -0.068 0.000 1.232 230 L HN 0.430 nan 8.230 nan 0.000 0.413 231 V N 1.727 121.255 119.914 -0.643 0.000 2.785 231 V HA 0.496 4.620 4.120 0.008 0.000 0.300 231 V C 0.347 176.241 176.094 -0.333 0.000 1.062 231 V CA -0.790 61.148 62.300 -0.603 0.000 1.029 231 V CB 1.253 32.489 31.823 -0.978 0.000 1.024 231 V HN 0.930 nan 8.190 nan 0.000 0.477 232 E N 2.041 122.109 120.200 -0.219 0.000 2.452 232 E HA 0.061 4.416 4.350 0.008 0.000 0.261 232 E C -0.037 176.516 176.600 -0.078 0.000 0.987 232 E CA -0.238 56.090 56.400 -0.121 0.000 0.926 232 E CB 0.480 30.128 29.700 -0.086 0.000 0.934 232 E HN 0.887 nan 8.360 nan 0.000 0.452 233 T N 5.342 119.890 114.554 -0.011 0.000 2.934 233 T HA 0.074 4.428 4.350 0.008 0.000 0.306 233 T C 0.057 174.827 174.700 0.116 0.000 1.042 233 T CA 0.207 62.363 62.100 0.092 0.000 1.145 233 T CB 0.124 69.062 68.868 0.115 0.000 0.982 233 T HN 0.503 nan 8.240 nan 0.000 0.544 234 R N 2.951 123.564 120.500 0.188 0.000 2.725 234 R HA 0.539 4.884 4.340 0.008 0.000 0.277 234 R C -3.351 173.075 176.300 0.209 0.000 0.987 234 R CA -2.422 53.784 56.100 0.176 0.000 0.901 234 R CB 1.577 31.934 30.300 0.095 0.000 1.207 234 R HN 0.271 nan 8.270 nan 0.000 0.463 235 P HA 0.096 nan 4.420 nan 0.000 0.276 235 P C 0.031 177.251 177.300 -0.133 0.000 1.235 235 P CA -0.140 62.868 63.100 -0.153 0.000 0.772 235 P CB 1.668 33.312 31.700 -0.094 0.000 0.871 236 A N 3.266 125.950 122.820 -0.226 0.000 2.067 236 A HA 0.263 4.588 4.320 0.008 0.000 0.217 236 A C 1.704 179.222 177.584 -0.110 0.000 1.156 236 A CA 1.432 53.397 52.037 -0.120 0.000 0.683 236 A CB -1.231 17.695 19.000 -0.123 0.000 0.808 236 A HN 0.694 nan 8.150 nan 0.000 0.455 237 G N -0.046 108.658 108.800 -0.160 0.000 2.195 237 G HA2 -0.266 3.699 3.960 0.008 0.000 0.224 237 G HA3 -0.266 3.699 3.960 0.008 0.000 0.224 237 G C 0.360 175.196 174.900 -0.107 0.000 0.990 237 G CA 0.795 45.828 45.100 -0.111 0.000 0.639 237 G HN 0.839 nan 8.290 nan 0.000 0.514 238 D N -0.034 120.291 120.400 -0.125 0.000 2.424 238 D HA 0.442 5.087 4.640 0.008 0.000 0.220 238 D C 1.648 177.874 176.300 -0.123 0.000 1.150 238 D CA 0.435 54.374 54.000 -0.100 0.000 0.831 238 D CB -0.306 40.449 40.800 -0.075 0.000 0.981 238 D HN 1.579 nan 8.370 nan 0.000 0.500 239 G N -0.056 108.634 108.800 -0.182 0.000 2.175 239 G HA2 -0.245 3.720 3.960 0.008 0.000 0.244 239 G HA3 -0.245 3.720 3.960 0.008 0.000 0.244 239 G C 0.460 175.225 174.900 -0.225 0.000 0.982 239 G CA 0.463 45.455 45.100 -0.180 0.000 0.641 239 G HN 0.833 nan 8.290 nan 0.000 0.527 240 T N -1.853 112.513 114.554 -0.313 0.000 2.919 240 T HA 0.846 5.201 4.350 0.008 0.000 0.282 240 T C -0.263 174.013 174.700 -0.706 0.000 1.020 240 T CA -0.876 61.064 62.100 -0.267 0.000 0.994 240 T CB 2.333 71.136 68.868 -0.108 0.000 1.180 240 T HN 0.458 nan 8.240 nan 0.000 0.566 241 F N -0.404 119.290 119.950 -0.427 0.000 2.631 241 F HA 0.648 5.181 4.527 0.010 0.000 0.328 241 F C 0.193 175.456 175.800 -0.895 0.000 1.067 241 F CA -0.991 56.622 58.000 -0.644 0.000 0.969 241 F CB 2.380 40.977 39.000 -0.670 0.000 1.332 241 F HN 0.570 nan 8.300 nan 0.000 0.490 242 Q N 1.009 120.708 119.800 -0.169 0.000 2.389 242 Q HA 0.620 4.965 4.340 0.008 0.000 0.277 242 Q C -1.468 174.784 176.000 0.420 0.000 1.082 242 Q CA -1.265 54.676 55.803 0.230 0.000 0.810 242 Q CB 3.815 32.728 28.738 0.292 0.000 1.374 242 Q HN 0.526 nan 8.270 nan 0.000 0.422 243 K N 1.589 122.306 120.400 0.528 0.000 2.568 243 K HA 0.511 4.836 4.320 0.008 0.000 0.273 243 K C -1.897 174.799 176.600 0.160 0.000 0.951 243 K CA -0.618 55.812 56.287 0.238 0.000 0.854 243 K CB 1.958 34.597 32.500 0.232 0.000 1.424 243 K HN 0.728 nan 8.250 nan 0.000 0.427 244 W N 0.841 122.039 121.300 -0.171 0.000 3.029 244 W HA 0.831 5.494 4.660 0.006 0.000 0.339 244 W C -1.815 174.588 176.519 -0.193 0.000 1.198 244 W CA -1.148 55.976 57.345 -0.367 0.000 1.148 244 W CB 1.316 30.173 29.460 -1.005 0.000 1.451 244 W HN 0.663 nan 8.180 nan 0.000 0.564 245 A N 1.267 124.284 122.820 0.329 0.000 2.374 245 A HA 0.841 5.166 4.320 0.008 0.000 0.305 245 A C -1.335 176.644 177.584 0.658 0.000 1.053 245 A CA -0.566 51.722 52.037 0.418 0.000 0.726 245 A CB 1.253 20.433 19.000 0.299 0.000 1.229 245 A HN 1.208 nan 8.150 nan 0.000 0.431 246 A N 1.336 124.460 122.820 0.507 0.000 2.374 246 A HA 0.853 5.177 4.320 0.008 0.000 0.317 246 A C -0.329 177.152 177.584 -0.172 0.000 1.094 246 A CA -0.232 51.898 52.037 0.154 0.000 0.765 246 A CB 1.378 20.406 19.000 0.047 0.000 1.268 246 A HN 2.164 nan 8.150 nan 0.000 0.438 247 V N -0.484 119.078 119.914 -0.587 0.000 2.823 247 V HA 0.820 4.945 4.120 0.008 0.000 0.312 247 V C -0.526 175.245 176.094 -0.538 0.000 1.072 247 V CA -0.851 61.085 62.300 -0.606 0.000 0.937 247 V CB 1.406 32.685 31.823 -0.907 0.000 1.013 247 V HN 0.643 nan 8.190 nan 0.000 0.430 248 V N 3.682 123.371 119.914 -0.374 0.000 2.383 248 V HA 0.507 4.631 4.120 0.008 0.000 0.275 248 V C -0.032 175.853 176.094 -0.349 0.000 1.036 248 V CA -0.300 61.804 62.300 -0.328 0.000 0.889 248 V CB 1.413 33.122 31.823 -0.190 0.000 0.985 248 V HN 0.758 nan 8.190 nan 0.000 0.459 249 V N 7.984 127.651 119.914 -0.412 0.000 2.495 249 V HA 0.419 4.543 4.120 0.008 0.000 0.298 249 V C -2.350 173.645 176.094 -0.165 0.000 1.031 249 V CA -2.119 59.940 62.300 -0.402 0.000 0.871 249 V CB 2.204 33.647 31.823 -0.634 0.000 0.988 249 V HN 0.723 nan 8.190 nan 0.000 0.432 250 P HA 0.168 nan 4.420 nan 0.000 0.271 250 P C -0.186 177.133 177.300 0.032 0.000 1.216 250 P CA -0.005 63.111 63.100 0.026 0.000 0.776 250 P CB 0.479 32.219 31.700 0.066 0.000 0.881 251 S N 1.885 117.608 115.700 0.038 0.000 2.546 251 S HA 0.310 4.784 4.470 0.008 0.000 0.290 251 S C 1.570 176.211 174.600 0.068 0.000 1.290 251 S CA 1.350 59.578 58.200 0.047 0.000 1.069 251 S CB -0.720 62.508 63.200 0.046 0.000 0.846 251 S HN 0.892 nan 8.310 nan 0.000 0.495 252 G N 3.067 111.916 108.800 0.081 0.000 2.217 252 G HA2 -0.241 3.724 3.960 0.008 0.000 0.246 252 G HA3 -0.241 3.724 3.960 0.008 0.000 0.246 252 G C 0.469 175.436 174.900 0.111 0.000 0.990 252 G CA 0.287 45.440 45.100 0.087 0.000 0.627 252 G HN 0.654 nan 8.290 nan 0.000 0.522 253 Q N -0.210 119.670 119.800 0.133 0.000 2.247 253 Q HA 0.283 4.628 4.340 0.008 0.000 0.204 253 Q C 1.809 177.984 176.000 0.292 0.000 0.872 253 Q CA 0.273 56.193 55.803 0.195 0.000 0.951 253 Q CB 0.249 29.130 28.738 0.237 0.000 1.099 253 Q HN 0.569 nan 8.270 nan 0.000 0.501 254 E N 1.552 121.891 120.200 0.232 0.000 2.147 254 E HA -0.261 4.094 4.350 0.008 0.000 0.199 254 E C 1.964 178.791 176.600 0.378 0.000 1.005 254 E CA 1.564 58.130 56.400 0.277 0.000 0.810 254 E CB 0.025 29.894 29.700 0.280 0.000 0.736 254 E HN 0.359 nan 8.360 nan 0.000 0.460 255 Q N 0.586 120.558 119.800 0.288 0.000 2.436 255 Q HA -0.097 4.247 4.340 0.008 0.000 0.209 255 Q C 1.441 177.562 176.000 0.202 0.000 0.965 255 Q CA 1.037 56.979 55.803 0.233 0.000 0.910 255 Q CB -0.111 28.720 28.738 0.155 0.000 0.980 255 Q HN 0.293 nan 8.270 nan 0.000 0.491 256 R N -0.512 120.104 120.500 0.194 0.000 2.235 256 R HA 0.053 4.397 4.340 0.008 0.000 0.213 256 R C 0.012 176.314 176.300 0.003 0.000 1.059 256 R CA 0.404 56.526 56.100 0.036 0.000 0.997 256 R CB 0.016 30.252 30.300 -0.108 0.000 0.884 256 R HN 0.207 nan 8.270 nan 0.000 0.462 257 Y N 0.661 121.080 120.300 0.199 0.000 2.323 257 Y HA 0.183 4.738 4.550 0.007 0.000 0.331 257 Y C 0.548 176.701 175.900 0.421 0.000 1.092 257 Y CA -0.478 57.812 58.100 0.318 0.000 1.150 257 Y CB 1.691 40.300 38.460 0.248 0.000 1.200 257 Y HN -0.108 nan 8.280 nan 0.000 0.472 258 T N -0.482 114.413 114.554 0.568 0.000 2.886 258 T HA 0.451 4.805 4.350 0.008 0.000 0.292 258 T C -0.974 173.710 174.700 -0.026 0.000 1.012 258 T CA -0.875 61.359 62.100 0.223 0.000 0.982 258 T CB 0.977 69.882 68.868 0.062 0.000 1.018 258 T HN 0.773 nan 8.240 nan 0.000 0.451 259 c N 4.272 122.539 118.600 -0.555 0.000 2.341 259 c HA 0.627 5.202 4.570 0.008 0.000 0.338 259 c C -0.423 173.297 174.090 -0.616 0.000 1.257 259 c CA -0.314 55.469 56.329 -0.909 0.000 1.883 259 c CB -0.594 41.158 42.510 -1.263 0.000 2.334 259 c HN 1.007 nan 8.230 nan 0.000 0.524 260 H N 4.000 122.886 119.070 -0.307 0.000 2.547 260 H HA 0.539 5.100 4.556 0.007 0.000 0.342 260 H C -0.967 174.268 175.328 -0.156 0.000 1.048 260 H CA -0.328 55.622 56.048 -0.163 0.000 1.204 260 H CB 1.950 31.652 29.762 -0.101 0.000 1.493 260 H HN 0.520 nan 8.280 nan 0.000 0.511 261 V N 4.187 124.078 119.914 -0.039 0.000 2.444 261 V HA 0.223 4.347 4.120 0.008 0.000 0.294 261 V C -0.409 175.667 176.094 -0.030 0.000 1.022 261 V CA -0.787 61.474 62.300 -0.064 0.000 0.850 261 V CB 1.856 33.624 31.823 -0.091 0.000 0.992 261 V HN 0.721 nan 8.190 nan 0.000 0.426 262 Q N 4.039 123.818 119.800 -0.035 0.000 2.333 262 Q HA 0.678 5.022 4.340 0.008 0.000 0.267 262 Q C -0.937 175.063 176.000 -0.000 0.000 1.012 262 Q CA -0.613 55.180 55.803 -0.017 0.000 0.824 262 Q CB 2.668 31.389 28.738 -0.029 0.000 1.290 262 Q HN 0.817 nan 8.270 nan 0.000 0.449 263 H N 0.915 119.929 119.070 -0.093 0.000 3.068 263 H HA 0.025 4.586 4.556 0.007 0.000 0.342 263 H C -0.195 175.106 175.328 -0.045 0.000 1.284 263 H CA -0.220 55.767 56.048 -0.101 0.000 1.181 263 H CB 1.795 31.471 29.762 -0.144 0.000 1.898 263 H HN 0.911 nan 8.280 nan 0.000 0.540 264 E N 1.518 121.471 120.200 -0.412 0.000 2.265 264 E HA -0.044 4.311 4.350 0.008 0.000 0.196 264 E C 1.381 178.017 176.600 0.060 0.000 0.996 264 E CA 1.158 57.464 56.400 -0.156 0.000 0.832 264 E CB -0.106 29.472 29.700 -0.203 0.000 0.756 264 E HN 0.630 nan 8.360 nan 0.000 0.491 265 G N 1.116 110.104 108.800 0.314 0.000 2.598 265 G HA2 0.007 3.972 3.960 0.008 0.000 0.215 265 G HA3 0.007 3.972 3.960 0.008 0.000 0.215 265 G C 0.575 175.575 174.900 0.167 0.000 1.131 265 G CA -0.054 45.212 45.100 0.277 0.000 0.785 265 G HN 0.118 nan 8.290 nan 0.000 0.539 266 L N 1.623 122.934 121.223 0.148 0.000 2.257 266 L HA 0.265 4.610 4.340 0.008 0.000 0.290 266 L C -0.938 175.965 176.870 0.055 0.000 1.044 266 L CA -1.840 53.050 54.840 0.083 0.000 0.810 266 L CB 1.960 44.059 42.059 0.067 0.000 1.193 266 L HN -0.050 nan 8.230 nan 0.000 0.425 267 P HA -0.117 nan 4.420 nan 0.000 0.216 267 P C -0.099 177.214 177.300 0.021 0.000 1.150 267 P CA 1.326 64.444 63.100 0.030 0.000 0.837 267 P CB 0.355 32.072 31.700 0.028 0.000 0.786 268 K N 0.053 120.466 120.400 0.022 0.000 2.316 268 K HA 0.432 4.756 4.320 0.008 0.000 0.251 268 K C -2.599 174.012 176.600 0.018 0.000 0.934 268 K CA -2.532 53.765 56.287 0.017 0.000 0.802 268 K CB 1.645 34.154 32.500 0.015 0.000 1.171 268 K HN -0.080 nan 8.250 nan 0.000 0.426 269 P HA 0.041 nan 4.420 nan 0.000 0.268 269 P C -0.637 176.670 177.300 0.013 0.000 1.205 269 P CA -0.024 63.087 63.100 0.019 0.000 0.771 269 P CB 0.569 32.286 31.700 0.029 0.000 0.858 270 L N 2.281 123.500 121.223 -0.007 0.000 2.326 270 L HA 0.302 4.646 4.340 0.008 0.000 0.278 270 L C 0.729 177.545 176.870 -0.090 0.000 1.092 270 L CA -0.050 54.767 54.840 -0.037 0.000 0.810 270 L CB 0.753 42.786 42.059 -0.044 0.000 1.153 270 L HN 0.317 nan 8.230 nan 0.000 0.439 271 T N 4.676 119.155 114.554 -0.124 0.000 2.770 271 T HA 0.598 4.953 4.350 0.008 0.000 0.283 271 T C -0.230 174.347 174.700 -0.205 0.000 0.988 271 T CA -0.458 61.473 62.100 -0.282 0.000 0.957 271 T CB 0.900 69.636 68.868 -0.219 0.000 0.930 271 T HN 0.269 nan 8.240 nan 0.000 0.443 272 L N 2.904 123.976 121.223 -0.251 0.000 2.342 272 L HA 0.738 5.082 4.340 0.008 0.000 0.271 272 L C 0.107 176.945 176.870 -0.054 0.000 1.008 272 L CA -1.122 53.646 54.840 -0.121 0.000 0.818 272 L CB 2.191 44.189 42.059 -0.103 0.000 1.296 272 L HN 0.399 nan 8.230 nan 0.000 0.427 273 R N 0.996 121.530 120.500 0.057 0.000 2.725 273 R HA 0.301 4.646 4.340 0.008 0.000 0.277 273 R C -1.605 174.839 176.300 0.240 0.000 0.987 273 R CA -0.663 55.542 56.100 0.176 0.000 0.901 273 R CB 2.515 32.885 30.300 0.117 0.000 1.207 273 R HN 0.686 nan 8.270 nan 0.000 0.463 274 W N 5.923 127.331 121.300 0.181 0.000 2.388 274 W HA 0.181 4.845 4.660 0.007 0.000 0.308 274 W C -0.843 175.726 176.519 0.084 0.000 1.263 274 W CA 0.300 57.727 57.345 0.136 0.000 1.286 274 W CB 0.583 30.140 29.460 0.161 0.000 1.294 274 W HN 0.749 nan 8.180 nan 0.000 0.493 275 E N 0.000 119.977 120.200 -0.372 0.000 2.725 275 E HA 0.000 4.354 4.350 0.008 0.000 0.291 275 E CA 0.000 56.265 56.400 -0.225 0.000 0.976 275 E CB 0.000 29.662 29.700 -0.064 0.000 0.812 275 E HN 0.000 nan 8.360 nan 0.000 0.440