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 3ft2_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 FQKWVAVVVP 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 3.895 3.960 -0.108 0.000 0.244 1 G C 0.000 174.857 174.900 -0.071 0.000 0.946 1 G CA 0.000 45.109 45.100 0.015 0.000 0.502 2 S N 0.185 115.765 115.700 -0.201 0.000 2.610 2 S HA 0.805 5.210 4.470 -0.108 0.000 0.273 2 S C -0.316 173.982 174.600 -0.504 0.000 1.274 2 S CA -0.407 57.681 58.200 -0.187 0.000 1.023 2 S CB 1.757 64.910 63.200 -0.077 0.000 0.962 2 S HN 0.284 nan 8.310 nan 0.000 0.523 3 H N -0.178 118.875 119.070 -0.028 0.000 2.977 3 H HA 0.694 5.184 4.556 -0.111 0.000 0.350 3 H C -0.771 174.540 175.328 -0.028 0.000 1.238 3 H CA -0.620 55.389 56.048 -0.063 0.000 1.124 3 H CB 1.962 31.607 29.762 -0.195 0.000 1.866 3 H HN 0.903 nan 8.280 nan 0.000 0.550 4 S N 0.674 116.458 115.700 0.140 0.000 2.564 4 S HA 0.599 5.004 4.470 -0.108 0.000 0.274 4 S C -0.755 173.939 174.600 0.157 0.000 1.124 4 S CA -0.946 57.333 58.200 0.131 0.000 0.869 4 S CB 2.701 65.963 63.200 0.103 0.000 1.105 4 S HN 0.589 nan 8.310 nan 0.000 0.472 5 M N 2.445 122.156 119.600 0.186 0.000 2.321 5 M HA 0.635 5.050 4.480 -0.108 0.000 0.315 5 M C -1.393 175.028 176.300 0.201 0.000 1.052 5 M CA -0.342 55.092 55.300 0.223 0.000 0.936 5 M CB 1.380 34.147 32.600 0.279 0.000 1.639 5 M HN 0.776 nan 8.290 nan 0.000 0.433 6 R N 3.768 124.336 120.500 0.115 0.000 2.604 6 R HA 0.421 4.696 4.340 -0.108 0.000 0.281 6 R C -2.109 174.028 176.300 -0.271 0.000 1.020 6 R CA -0.604 55.462 56.100 -0.056 0.000 0.899 6 R CB 1.977 32.186 30.300 -0.152 0.000 1.205 6 R HN 0.720 nan 8.270 nan 0.000 0.450 7 Y N 1.418 121.513 120.300 -0.341 0.000 2.409 7 Y HA 0.530 5.015 4.550 -0.108 0.000 0.339 7 Y C -0.205 175.118 175.900 -0.962 0.000 1.033 7 Y CA -0.585 57.174 58.100 -0.568 0.000 1.094 7 Y CB 1.584 39.652 38.460 -0.653 0.000 1.210 7 Y HN 0.362 nan 8.280 nan 0.000 0.456 8 F N 2.851 122.445 119.950 -0.593 0.000 2.529 8 F HA 0.617 5.086 4.527 -0.096 0.000 0.320 8 F C -1.197 174.144 175.800 -0.766 0.000 1.118 8 F CA -1.156 56.575 58.000 -0.449 0.000 0.915 8 F CB 1.270 40.149 39.000 -0.202 0.000 1.161 8 F HN 0.200 nan 8.300 nan 0.000 0.445 9 F N 0.487 120.462 119.950 0.042 0.000 2.547 9 F HA 0.641 5.113 4.527 -0.092 0.000 0.316 9 F C -0.279 175.434 175.800 -0.145 0.000 1.121 9 F CA -0.877 57.038 58.000 -0.143 0.000 0.911 9 F CB 2.447 41.389 39.000 -0.096 0.000 1.179 9 F HN 0.212 nan 8.300 nan 0.000 0.443 10 T N 1.549 116.053 114.554 -0.084 0.000 2.879 10 T HA 0.538 4.823 4.350 -0.108 0.000 0.290 10 T C -0.801 173.915 174.700 0.025 0.000 0.993 10 T CA -0.821 61.266 62.100 -0.022 0.000 0.975 10 T CB 1.551 70.396 68.868 -0.039 0.000 0.981 10 T HN 0.459 nan 8.240 nan 0.000 0.439 11 S N 2.105 117.887 115.700 0.136 0.000 2.502 11 S HA 0.679 5.084 4.470 -0.108 0.000 0.304 11 S C -0.550 174.147 174.600 0.162 0.000 1.097 11 S CA -0.700 57.644 58.200 0.240 0.000 1.045 11 S CB 1.392 64.791 63.200 0.331 0.000 1.019 11 S HN 0.520 nan 8.310 nan 0.000 0.481 12 V N 3.379 123.376 119.914 0.137 0.000 2.443 12 V HA 0.435 4.490 4.120 -0.108 0.000 0.293 12 V C 0.282 176.434 176.094 0.097 0.000 1.021 12 V CA -0.899 61.456 62.300 0.092 0.000 0.848 12 V CB 1.657 33.508 31.823 0.045 0.000 0.998 12 V HN 0.986 nan 8.190 nan 0.000 0.424 13 S N 5.148 120.912 115.700 0.107 0.000 2.579 13 S HA 0.499 4.904 4.470 -0.108 0.000 0.275 13 S C 0.017 174.655 174.600 0.063 0.000 1.345 13 S CA -0.523 57.738 58.200 0.103 0.000 1.031 13 S CB 0.718 64.002 63.200 0.142 0.000 0.892 13 S HN 0.701 nan 8.310 nan 0.000 0.529 14 R N 1.842 122.377 120.500 0.059 0.000 2.547 14 R HA 0.287 4.562 4.340 -0.108 0.000 0.280 14 R C -1.930 174.394 176.300 0.038 0.000 1.630 14 R CA -1.686 54.437 56.100 0.038 0.000 1.470 14 R CB 1.186 31.508 30.300 0.037 0.000 1.178 14 R HN 0.599 nan 8.270 nan 0.000 0.591 15 P HA -0.143 nan 4.420 nan 0.000 0.218 15 P C 1.219 178.537 177.300 0.031 0.000 1.148 15 P CA 1.228 64.354 63.100 0.043 0.000 0.822 15 P CB 0.394 32.120 31.700 0.044 0.000 0.784 16 G N -0.575 108.238 108.800 0.022 0.000 2.408 16 G HA2 -0.150 3.744 3.960 -0.108 0.000 0.217 16 G HA3 -0.150 3.744 3.960 -0.108 0.000 0.217 16 G C 0.917 175.828 174.900 0.018 0.000 1.150 16 G CA 0.099 45.209 45.100 0.017 0.000 0.776 16 G HN 0.337 nan 8.290 nan 0.000 0.542 17 R N -1.634 118.878 120.500 0.020 0.000 2.633 17 R HA 0.481 4.756 4.340 -0.108 0.000 0.256 17 R C 0.056 176.370 176.300 0.025 0.000 1.131 17 R CA 0.236 56.348 56.100 0.020 0.000 0.994 17 R CB 0.547 30.856 30.300 0.015 0.000 1.261 17 R HN 0.836 nan 8.270 nan 0.000 0.446 18 G N 2.409 111.225 108.800 0.026 0.000 2.681 18 G HA2 -0.235 3.660 3.960 -0.108 0.000 0.220 18 G HA3 -0.235 3.660 3.960 -0.108 0.000 0.220 18 G C -0.848 174.076 174.900 0.039 0.000 1.353 18 G CA -0.250 44.868 45.100 0.030 0.000 0.872 18 G HN 0.631 nan 8.290 nan 0.000 0.557 19 E N 0.986 121.213 120.200 0.046 0.000 2.314 19 E HA 0.466 4.751 4.350 -0.108 0.000 0.262 19 E C -2.079 174.566 176.600 0.075 0.000 1.093 19 E CA -1.339 55.095 56.400 0.057 0.000 0.908 19 E CB 0.593 30.327 29.700 0.057 0.000 1.091 19 E HN 0.352 nan 8.360 nan 0.000 0.425 20 P HA 0.018 nan 4.420 nan 0.000 0.270 20 P C -0.752 176.634 177.300 0.143 0.000 1.223 20 P CA -0.224 62.947 63.100 0.118 0.000 0.785 20 P CB 0.468 32.257 31.700 0.148 0.000 0.923 21 R N 2.004 122.580 120.500 0.127 0.000 2.370 21 R HA 0.318 4.593 4.340 -0.108 0.000 0.309 21 R C -1.382 175.047 176.300 0.215 0.000 1.059 21 R CA 0.192 56.369 56.100 0.129 0.000 0.981 21 R CB -0.999 29.339 30.300 0.063 0.000 0.972 21 R HN 0.352 nan 8.270 nan 0.000 0.437 22 F N 6.146 126.143 119.950 0.079 0.000 2.493 22 F HA 0.571 5.042 4.527 -0.093 0.000 0.329 22 F C -1.121 174.755 175.800 0.128 0.000 1.126 22 F CA -1.133 56.939 58.000 0.120 0.000 0.937 22 F CB 1.023 40.136 39.000 0.188 0.000 1.146 22 F HN 0.433 nan 8.300 nan 0.000 0.442 23 I N 5.778 126.043 120.570 -0.508 0.000 2.478 23 I HA 0.640 4.745 4.170 -0.108 0.000 0.287 23 I C -0.855 174.894 176.117 -0.613 0.000 1.042 23 I CA -0.849 60.198 61.300 -0.422 0.000 1.067 23 I CB 1.848 39.716 38.000 -0.220 0.000 1.233 23 I HN 0.755 nan 8.210 nan 0.000 0.431 24 A N 6.383 128.935 122.820 -0.446 0.000 2.355 24 A HA 0.900 5.155 4.320 -0.108 0.000 0.317 24 A C -0.754 176.687 177.584 -0.239 0.000 1.094 24 A CA -0.582 51.224 52.037 -0.386 0.000 0.764 24 A CB 1.666 20.577 19.000 -0.148 0.000 1.230 24 A HN 0.593 nan 8.150 nan 0.000 0.448 25 V N -0.284 119.472 119.914 -0.263 0.000 2.789 25 V HA 0.975 5.030 4.120 -0.108 0.000 0.311 25 V C 0.061 176.065 176.094 -0.150 0.000 1.073 25 V CA -0.118 62.071 62.300 -0.185 0.000 0.921 25 V CB 1.460 33.211 31.823 -0.121 0.000 1.009 25 V HN 1.440 nan 8.190 nan 0.000 0.426 26 G N 2.163 110.734 108.800 -0.381 0.000 2.452 26 G HA2 0.706 4.600 3.960 -0.108 0.000 0.324 26 G HA3 0.706 4.600 3.960 -0.108 0.000 0.324 26 G C -1.936 172.678 174.900 -0.477 0.000 1.214 26 G CA -0.667 44.056 45.100 -0.629 0.000 0.947 26 G HN 0.686 nan 8.290 nan 0.000 0.478 27 Y N 0.323 120.656 120.300 0.055 0.000 2.462 27 Y HA 0.520 5.018 4.550 -0.087 0.000 0.346 27 Y C -0.071 176.087 175.900 0.431 0.000 0.976 27 Y CA -0.752 57.553 58.100 0.342 0.000 1.044 27 Y CB 2.905 41.528 38.460 0.271 0.000 1.230 27 Y HN 0.362 nan 8.280 nan 0.000 0.455 28 V N 4.350 124.598 119.914 0.557 0.000 2.384 28 V HA 0.266 4.321 4.120 -0.108 0.000 0.287 28 V C -0.197 176.112 176.094 0.359 0.000 1.020 28 V CA -0.745 61.744 62.300 0.315 0.000 0.850 28 V CB 0.923 32.798 31.823 0.087 0.000 0.987 28 V HN 0.981 nan 8.190 nan 0.000 0.436 29 D N 3.337 123.906 120.400 0.281 0.000 3.740 29 D HA -0.250 4.325 4.640 -0.108 0.000 0.147 29 D C 0.552 177.020 176.300 0.280 0.000 0.885 29 D CA 1.825 55.966 54.000 0.235 0.000 1.051 29 D CB -0.291 40.664 40.800 0.260 0.000 0.480 29 D HN 0.701 nan 8.370 nan 0.000 0.469 30 D N 0.747 121.331 120.400 0.307 0.000 2.358 30 D HA 0.126 4.701 4.640 -0.108 0.000 0.224 30 D C -0.266 176.460 176.300 0.709 0.000 1.123 30 D CA 0.431 54.663 54.000 0.387 0.000 0.833 30 D CB 0.154 41.046 40.800 0.153 0.000 0.946 30 D HN 0.071 nan 8.370 nan 0.000 0.505 31 T N 0.983 115.954 114.554 0.694 0.000 2.788 31 T HA 0.149 4.434 4.350 -0.108 0.000 0.296 31 T C 0.085 174.978 174.700 0.322 0.000 1.009 31 T CA -0.546 61.867 62.100 0.521 0.000 0.949 31 T CB 2.310 71.473 68.868 0.491 0.000 0.946 31 T HN -0.033 nan 8.240 nan 0.000 0.453 32 Q N 2.656 122.399 119.800 -0.095 0.000 2.332 32 Q HA 0.229 4.504 4.340 -0.108 0.000 0.263 32 Q C -0.142 175.737 176.000 -0.202 0.000 0.979 32 Q CA 0.014 55.438 55.803 -0.633 0.000 0.885 32 Q CB 0.317 28.624 28.738 -0.718 0.000 1.218 32 Q HN 0.838 nan 8.270 nan 0.000 0.405 33 F N 2.560 122.286 119.950 -0.374 0.000 2.819 33 F HA 0.298 4.762 4.527 -0.105 0.000 0.325 33 F C -0.491 175.142 175.800 -0.277 0.000 1.041 33 F CA -0.359 57.389 58.000 -0.420 0.000 1.184 33 F CB 0.353 38.995 39.000 -0.596 0.000 1.019 33 F HN 0.179 nan 8.300 nan 0.000 0.590 34 V N 0.630 120.069 119.914 -0.792 0.000 3.114 34 V HA 0.916 4.971 4.120 -0.108 0.000 0.308 34 V C -1.079 174.832 176.094 -0.305 0.000 1.168 34 V CA -1.151 60.898 62.300 -0.419 0.000 1.015 34 V CB 1.958 33.572 31.823 -0.349 0.000 1.050 34 V HN 0.568 nan 8.190 nan 0.000 0.433 35 R N 1.841 122.268 120.500 -0.121 0.000 2.739 35 R HA 0.854 5.129 4.340 -0.108 0.000 0.271 35 R C -1.893 174.450 176.300 0.072 0.000 1.010 35 R CA -0.596 55.455 56.100 -0.081 0.000 0.897 35 R CB 1.712 31.931 30.300 -0.135 0.000 1.236 35 R HN 0.956 nan 8.270 nan 0.000 0.466 36 F N 1.253 121.150 119.950 -0.088 0.000 2.561 36 F HA 0.530 4.991 4.527 -0.109 0.000 0.313 36 F C -1.575 174.188 175.800 -0.063 0.000 1.126 36 F CA -0.685 57.300 58.000 -0.026 0.000 0.918 36 F CB 2.357 41.397 39.000 0.067 0.000 1.199 36 F HN 0.716 nan 8.300 nan 0.000 0.444 37 D N 2.797 122.770 120.400 -0.711 0.000 2.620 37 D HA 0.180 4.755 4.640 -0.108 0.000 0.252 37 D C 0.582 176.486 176.300 -0.660 0.000 1.207 37 D CA -0.032 53.682 54.000 -0.477 0.000 0.884 37 D CB 2.143 42.773 40.800 -0.284 0.000 1.262 37 D HN 0.557 nan 8.370 nan 0.000 0.552 38 S N 2.578 118.096 115.700 -0.304 0.000 2.440 38 S HA -0.182 4.223 4.470 -0.108 0.000 0.238 38 S C 1.107 175.645 174.600 -0.103 0.000 1.010 38 S CA 0.909 59.051 58.200 -0.096 0.000 0.972 38 S CB 0.073 63.415 63.200 0.236 0.000 0.774 38 S HN 0.389 nan 8.310 nan 0.000 0.501 39 D N 2.011 122.342 120.400 -0.115 0.000 2.317 39 D HA 0.380 4.955 4.640 -0.108 0.000 0.211 39 D C 0.876 177.111 176.300 -0.109 0.000 0.966 39 D CA 0.716 54.667 54.000 -0.082 0.000 0.876 39 D CB -0.089 40.672 40.800 -0.064 0.000 0.927 39 D HN 0.626 nan 8.370 nan 0.000 0.519 40 A N -0.050 122.664 122.820 -0.176 0.000 2.304 40 A HA 0.577 4.832 4.320 -0.108 0.000 0.271 40 A C 1.374 178.882 177.584 -0.128 0.000 1.091 40 A CA 0.274 52.215 52.037 -0.160 0.000 0.812 40 A CB 0.800 19.677 19.000 -0.205 0.000 1.056 40 A HN 0.114 nan 8.150 nan 0.000 0.489 41 A N 0.545 123.311 122.820 -0.090 0.000 1.970 41 A HA 0.031 4.286 4.320 -0.108 0.000 0.216 41 A C 2.376 179.935 177.584 -0.042 0.000 1.170 41 A CA 1.902 53.905 52.037 -0.056 0.000 0.645 41 A CB -1.036 17.938 19.000 -0.044 0.000 0.816 41 A HN 1.642 nan 8.150 nan 0.000 0.447 42 S N -1.267 114.399 115.700 -0.056 0.000 2.383 42 S HA -0.233 4.172 4.470 -0.108 0.000 0.229 42 S C 0.961 175.579 174.600 0.030 0.000 1.030 42 S CA 1.398 59.583 58.200 -0.025 0.000 1.002 42 S CB -0.397 62.776 63.200 -0.044 0.000 0.829 42 S HN 0.544 nan 8.310 nan 0.000 0.467 43 Q N 0.347 120.164 119.800 0.028 0.000 2.481 43 Q HA -0.127 4.148 4.340 -0.108 0.000 0.272 43 Q C -0.785 175.430 176.000 0.358 0.000 1.157 43 Q CA 0.979 56.907 55.803 0.207 0.000 0.935 43 Q CB -1.337 27.508 28.738 0.178 0.000 1.338 43 Q HN 0.670 nan 8.270 nan 0.000 0.494 44 R N -0.250 120.421 120.500 0.284 0.000 2.740 44 R HA 0.516 4.790 4.340 -0.108 0.000 0.282 44 R C 0.333 176.884 176.300 0.417 0.000 0.969 44 R CA -1.375 54.902 56.100 0.295 0.000 0.918 44 R CB 0.776 31.153 30.300 0.128 0.000 1.175 44 R HN 0.156 nan 8.270 nan 0.000 0.464 45 M N 1.944 121.794 119.600 0.417 0.000 2.260 45 M HA 0.017 4.432 4.480 -0.108 0.000 0.348 45 M C -0.435 176.031 176.300 0.277 0.000 1.342 45 M CA 1.194 56.733 55.300 0.398 0.000 1.040 45 M CB 0.190 33.013 32.600 0.371 0.000 1.810 45 M HN 0.371 nan 8.290 nan 0.000 0.453 46 E N 6.895 127.173 120.200 0.131 0.000 2.212 46 E HA 0.502 4.787 4.350 -0.108 0.000 0.268 46 E C -2.478 174.056 176.600 -0.110 0.000 0.902 46 E CA -2.120 54.202 56.400 -0.129 0.000 0.779 46 E CB 1.073 30.693 29.700 -0.133 0.000 1.172 46 E HN 0.481 nan 8.360 nan 0.000 0.409 47 P HA 0.120 nan 4.420 nan 0.000 0.275 47 P C -0.161 177.046 177.300 -0.154 0.000 1.228 47 P CA -0.273 62.761 63.100 -0.109 0.000 0.786 47 P CB 1.050 32.628 31.700 -0.204 0.000 0.927 48 R N 0.498 120.897 120.500 -0.169 0.000 2.541 48 R HA 0.443 4.717 4.340 -0.108 0.000 0.332 48 R C -0.012 176.143 176.300 -0.242 0.000 0.951 48 R CA -0.204 55.776 56.100 -0.200 0.000 1.136 48 R CB 0.720 30.892 30.300 -0.214 0.000 1.449 48 R HN 0.569 nan 8.270 nan 0.000 0.531 49 A N 1.358 123.963 122.820 -0.359 0.000 2.393 49 A HA 0.588 4.843 4.320 -0.108 0.000 0.306 49 A C -2.054 175.217 177.584 -0.522 0.000 1.050 49 A CA -1.314 50.397 52.037 -0.544 0.000 0.724 49 A CB 1.820 20.178 19.000 -1.070 0.000 1.248 49 A HN -0.193 nan 8.150 nan 0.000 0.424 50 P HA -0.181 nan 4.420 nan 0.000 0.216 50 P C 1.376 178.634 177.300 -0.070 0.000 1.150 50 P CA 1.700 64.722 63.100 -0.130 0.000 0.843 50 P CB -0.202 31.488 31.700 -0.016 0.000 0.787 51 W N -0.663 120.650 121.300 0.021 0.000 2.525 51 W HA 0.037 4.644 4.660 -0.089 0.000 0.259 51 W C 1.385 177.915 176.519 0.018 0.000 1.253 51 W CA -0.167 57.186 57.345 0.013 0.000 1.262 51 W CB -1.400 28.052 29.460 -0.013 0.000 1.122 51 W HN -0.126 nan 8.180 nan 0.000 0.607 52 I N 1.681 122.128 120.570 -0.205 0.000 3.226 52 I HA -0.055 4.049 4.170 -0.108 0.000 0.277 52 I C 2.095 178.314 176.117 0.170 0.000 1.243 52 I CA 1.021 62.286 61.300 -0.059 0.000 1.459 52 I CB -0.296 37.601 38.000 -0.172 0.000 1.093 52 I HN -0.128 nan 8.210 nan 0.000 0.453 53 E N -0.139 120.141 120.200 0.133 0.000 2.409 53 E HA -0.207 4.078 4.350 -0.108 0.000 0.198 53 E C 1.804 178.521 176.600 0.194 0.000 1.024 53 E CA 0.474 56.985 56.400 0.186 0.000 0.861 53 E CB -0.035 29.692 29.700 0.043 0.000 0.788 53 E HN 0.622 nan 8.360 nan 0.000 0.521 54 Q N 0.713 120.609 119.800 0.159 0.000 2.226 54 Q HA -0.093 4.181 4.340 -0.108 0.000 0.204 54 Q C 0.277 176.361 176.000 0.139 0.000 0.975 54 Q CA 0.639 56.527 55.803 0.141 0.000 0.866 54 Q CB 0.074 28.897 28.738 0.142 0.000 0.915 54 Q HN 0.227 nan 8.270 nan 0.000 0.440 55 E N 0.790 121.056 120.200 0.111 0.000 2.373 55 E HA 0.182 4.467 4.350 -0.108 0.000 0.267 55 E C 0.178 176.922 176.600 0.240 0.000 1.032 55 E CA 0.111 56.512 56.400 0.003 0.000 0.889 55 E CB 0.826 30.134 29.700 -0.653 0.000 0.984 55 E HN 0.192 nan 8.360 nan 0.000 0.425 56 G N 2.089 111.020 108.800 0.218 0.000 2.543 56 G HA2 0.226 4.121 3.960 -0.108 0.000 0.290 56 G HA3 0.226 4.121 3.960 -0.108 0.000 0.290 56 G C -1.714 173.421 174.900 0.392 0.000 1.310 56 G CA -1.044 44.228 45.100 0.287 0.000 1.025 56 G HN 0.257 nan 8.290 nan 0.000 0.502 57 P HA -0.066 nan 4.420 nan 0.000 0.218 57 P C 1.295 178.762 177.300 0.278 0.000 1.148 57 P CA 1.137 64.437 63.100 0.333 0.000 0.822 57 P CB 0.248 32.071 31.700 0.206 0.000 0.784 58 E N -1.577 118.750 120.200 0.212 0.000 2.110 58 E HA -0.205 4.080 4.350 -0.108 0.000 0.193 58 E C 1.950 178.626 176.600 0.127 0.000 0.988 58 E CA 1.015 57.508 56.400 0.155 0.000 0.804 58 E CB -1.375 28.411 29.700 0.144 0.000 0.745 58 E HN 0.372 nan 8.360 nan 0.000 0.458 59 Y N -0.430 119.867 120.300 -0.005 0.000 2.114 59 Y HA -0.251 4.230 4.550 -0.114 0.000 0.284 59 Y C 1.693 177.430 175.900 -0.271 0.000 1.143 59 Y CA 1.744 59.726 58.100 -0.197 0.000 1.135 59 Y CB -0.383 37.859 38.460 -0.363 0.000 0.980 59 Y HN 0.055 nan 8.280 nan 0.000 0.499 60 W N 0.817 122.264 121.300 0.244 0.000 2.363 60 W HA -0.167 4.422 4.660 -0.118 0.000 0.296 60 W C 2.173 178.702 176.519 0.018 0.000 1.212 60 W CA 1.022 58.444 57.345 0.129 0.000 1.260 60 W CB -0.425 29.138 29.460 0.173 0.000 1.131 60 W HN 0.072 nan 8.180 nan 0.000 0.530 61 D N -0.384 120.140 120.400 0.207 0.000 2.097 61 D HA -0.137 4.438 4.640 -0.108 0.000 0.195 61 D C 2.395 178.700 176.300 0.007 0.000 0.989 61 D CA 1.887 55.950 54.000 0.105 0.000 0.827 61 D CB -1.081 39.776 40.800 0.096 0.000 0.966 61 D HN 0.227 nan 8.370 nan 0.000 0.456 62 G N 0.843 109.601 108.800 -0.070 0.000 2.402 62 G HA2 -0.216 3.679 3.960 -0.108 0.000 0.216 62 G HA3 -0.216 3.679 3.960 -0.108 0.000 0.216 62 G C 1.537 176.314 174.900 -0.205 0.000 1.162 62 G CA 0.434 45.450 45.100 -0.140 0.000 0.777 62 G HN 0.138 nan 8.290 nan 0.000 0.539 63 E N 0.499 120.515 120.200 -0.306 0.000 2.152 63 E HA -0.055 4.230 4.350 -0.108 0.000 0.192 63 E C 2.743 179.254 176.600 -0.149 0.000 0.983 63 E CA 1.062 57.280 56.400 -0.303 0.000 0.818 63 E CB -0.688 28.757 29.700 -0.424 0.000 0.758 63 E HN 0.316 nan 8.360 nan 0.000 0.467 64 T N 1.158 115.684 114.554 -0.047 0.000 2.737 64 T HA -0.143 4.142 4.350 -0.108 0.000 0.265 64 T C 1.955 176.595 174.700 -0.101 0.000 1.038 64 T CA 1.375 63.459 62.100 -0.028 0.000 1.144 64 T CB -0.089 68.828 68.868 0.081 0.000 0.866 64 T HN 0.148 nan 8.240 nan 0.000 0.434 65 R N 1.180 121.638 120.500 -0.071 0.000 2.094 65 R HA -0.134 4.141 4.340 -0.108 0.000 0.239 65 R C 2.334 178.577 176.300 -0.096 0.000 1.137 65 R CA 1.643 57.701 56.100 -0.070 0.000 0.943 65 R CB -0.091 30.180 30.300 -0.049 0.000 0.850 65 R HN 0.322 nan 8.270 nan 0.000 0.433 66 K N -0.268 120.063 120.400 -0.115 0.000 2.026 66 K HA -0.119 4.136 4.320 -0.108 0.000 0.208 66 K C 2.055 178.580 176.600 -0.126 0.000 1.048 66 K CA 1.504 57.733 56.287 -0.096 0.000 0.929 66 K CB -0.358 32.052 32.500 -0.150 0.000 0.713 66 K HN 0.091 nan 8.250 nan 0.000 0.439 67 V N 1.945 121.705 119.914 -0.257 0.000 2.427 67 V HA -0.245 3.810 4.120 -0.108 0.000 0.248 67 V C 1.884 177.784 176.094 -0.322 0.000 1.051 67 V CA 1.734 63.862 62.300 -0.286 0.000 1.048 67 V CB -0.209 31.432 31.823 -0.304 0.000 0.666 67 V HN 0.276 nan 8.190 nan 0.000 0.456 68 K N -0.077 120.101 120.400 -0.371 0.000 2.057 68 K HA -0.099 4.156 4.320 -0.108 0.000 0.207 68 K C 2.240 178.724 176.600 -0.194 0.000 1.049 68 K CA 1.444 57.548 56.287 -0.304 0.000 0.931 68 K CB -0.410 31.977 32.500 -0.189 0.000 0.714 68 K HN 0.544 nan 8.250 nan 0.000 0.440 69 A N 0.921 123.675 122.820 -0.109 0.000 1.933 69 A HA -0.188 4.067 4.320 -0.108 0.000 0.218 69 A C 1.683 179.226 177.584 -0.068 0.000 1.175 69 A CA 1.528 53.523 52.037 -0.069 0.000 0.628 69 A CB -0.691 18.289 19.000 -0.033 0.000 0.814 69 A HN 0.265 nan 8.150 nan 0.000 0.444 70 H N 0.472 119.421 119.070 -0.201 0.000 2.353 70 H HA -0.110 4.383 4.556 -0.105 0.000 0.300 70 H C 2.731 177.889 175.328 -0.283 0.000 1.090 70 H CA 1.934 57.883 56.048 -0.166 0.000 1.327 70 H CB -0.234 29.459 29.762 -0.114 0.000 1.383 70 H HN 0.661 nan 8.280 nan 0.000 0.508 71 S N 0.053 115.383 115.700 -0.617 0.000 2.383 71 S HA -0.180 4.225 4.470 -0.108 0.000 0.227 71 S C 1.945 176.311 174.600 -0.390 0.000 1.026 71 S CA 0.895 58.428 58.200 -1.112 0.000 0.981 71 S CB -0.007 62.502 63.200 -1.151 0.000 0.818 71 S HN 0.315 nan 8.310 nan 0.000 0.472 72 Q N 1.238 120.901 119.800 -0.229 0.000 2.050 72 Q HA -0.051 4.224 4.340 -0.108 0.000 0.202 72 Q C 2.495 178.442 176.000 -0.088 0.000 0.980 72 Q CA 2.030 57.761 55.803 -0.120 0.000 0.840 72 Q CB -1.529 27.152 28.738 -0.095 0.000 0.898 72 Q HN 0.679 nan 8.270 nan 0.000 0.424 73 T N 1.130 115.618 114.554 -0.111 0.000 2.665 73 T HA -0.174 4.111 4.350 -0.108 0.000 0.268 73 T C 1.646 176.284 174.700 -0.102 0.000 1.035 73 T CA 1.523 63.543 62.100 -0.132 0.000 1.151 73 T CB -0.342 68.388 68.868 -0.231 0.000 0.862 73 T HN 0.415 nan 8.240 nan 0.000 0.438 74 H N 0.355 119.398 119.070 -0.045 0.000 2.423 74 H HA 0.070 4.563 4.556 -0.104 0.000 0.297 74 H C 2.651 178.006 175.328 0.045 0.000 1.075 74 H CA 1.075 57.155 56.048 0.054 0.000 1.342 74 H CB -0.043 29.779 29.762 0.099 0.000 1.395 74 H HN 0.274 nan 8.280 nan 0.000 0.530 75 R N 1.213 121.774 120.500 0.101 0.000 2.073 75 R HA -0.113 4.162 4.340 -0.108 0.000 0.234 75 R C 2.210 178.530 176.300 0.033 0.000 1.134 75 R CA 1.492 57.630 56.100 0.064 0.000 0.952 75 R CB -0.261 30.051 30.300 0.020 0.000 0.850 75 R HN 0.031 nan 8.270 nan 0.000 0.433 76 V N 1.873 121.785 119.914 -0.003 0.000 2.287 76 V HA -0.254 3.801 4.120 -0.108 0.000 0.248 76 V C 1.816 177.877 176.094 -0.055 0.000 1.053 76 V CA 2.202 64.481 62.300 -0.035 0.000 1.027 76 V CB -0.611 31.183 31.823 -0.049 0.000 0.646 76 V HN 0.384 nan 8.190 nan 0.000 0.447 77 D N 0.155 120.535 120.400 -0.033 0.000 2.133 77 D HA -0.177 4.398 4.640 -0.108 0.000 0.195 77 D C 2.112 178.374 176.300 -0.063 0.000 0.997 77 D CA 1.262 55.229 54.000 -0.055 0.000 0.840 77 D CB -0.422 40.417 40.800 0.064 0.000 0.947 77 D HN 0.339 nan 8.370 nan 0.000 0.452 78 L N 0.339 121.592 121.223 0.050 0.000 2.081 78 L HA -0.148 4.127 4.340 -0.108 0.000 0.212 78 L C 2.480 179.347 176.870 -0.005 0.000 1.080 78 L CA 1.583 56.480 54.840 0.095 0.000 0.754 78 L CB -0.534 41.624 42.059 0.165 0.000 0.893 78 L HN 0.125 nan 8.230 nan 0.000 0.433 79 G N -1.596 107.176 108.800 -0.047 0.000 2.396 79 G HA2 -0.172 3.723 3.960 -0.108 0.000 0.214 79 G HA3 -0.172 3.723 3.960 -0.108 0.000 0.214 79 G C 1.550 176.336 174.900 -0.190 0.000 1.166 79 G CA 0.954 46.006 45.100 -0.081 0.000 0.793 79 G HN 0.264 nan 8.290 nan 0.000 0.533 80 T N 1.607 115.993 114.554 -0.281 0.000 2.684 80 T HA -0.110 4.175 4.350 -0.108 0.000 0.267 80 T C 2.319 176.542 174.700 -0.794 0.000 1.036 80 T CA 1.068 62.848 62.100 -0.534 0.000 1.148 80 T CB -0.221 68.311 68.868 -0.560 0.000 0.863 80 T HN 0.042 nan 8.240 nan 0.000 0.436 81 L N 0.786 121.626 121.223 -0.639 0.000 2.141 81 L HA 0.094 4.369 4.340 -0.108 0.000 0.209 81 L C 2.542 179.209 176.870 -0.338 0.000 1.094 81 L CA 1.357 55.823 54.840 -0.623 0.000 0.763 81 L CB -0.733 40.804 42.059 -0.870 0.000 0.908 81 L HN 0.150 nan 8.230 nan 0.000 0.437 82 R N -0.384 119.975 120.500 -0.236 0.000 2.091 82 R HA -0.176 4.098 4.340 -0.108 0.000 0.238 82 R C 2.177 178.447 176.300 -0.051 0.000 1.136 82 R CA 1.592 57.637 56.100 -0.092 0.000 0.959 82 R CB -0.593 29.670 30.300 -0.061 0.000 0.856 82 R HN 0.442 nan 8.270 nan 0.000 0.437 83 G N -0.226 108.494 108.800 -0.134 0.000 2.414 83 G HA2 -0.261 3.634 3.960 -0.108 0.000 0.215 83 G HA3 -0.261 3.634 3.960 -0.108 0.000 0.215 83 G C 0.990 175.885 174.900 -0.009 0.000 1.188 83 G CA 0.609 45.656 45.100 -0.089 0.000 0.783 83 G HN 0.292 nan 8.290 nan 0.000 0.537 84 Y N 0.006 120.198 120.300 -0.180 0.000 2.151 84 Y HA -0.107 4.378 4.550 -0.109 0.000 0.284 84 Y C 2.258 177.973 175.900 -0.307 0.000 1.166 84 Y CA 0.341 58.263 58.100 -0.297 0.000 1.163 84 Y CB -0.895 37.283 38.460 -0.470 0.000 0.974 84 Y HN 0.306 nan 8.280 nan 0.000 0.511 85 Y N -0.062 120.289 120.300 0.085 0.000 2.466 85 Y HA 0.115 4.600 4.550 -0.109 0.000 0.272 85 Y C 0.503 176.434 175.900 0.051 0.000 1.169 85 Y CA -0.499 57.642 58.100 0.068 0.000 1.285 85 Y CB -0.555 37.953 38.460 0.081 0.000 1.078 85 Y HN 0.082 nan 8.280 nan 0.000 0.523 86 N N 1.451 120.236 118.700 0.141 0.000 2.725 86 N HA -0.236 4.439 4.740 -0.108 0.000 0.251 86 N C -0.652 174.921 175.510 0.105 0.000 1.031 86 N CA 0.809 53.918 53.050 0.097 0.000 0.720 86 N CB -1.270 37.266 38.487 0.082 0.000 0.930 86 N HN 0.537 nan 8.380 nan 0.000 0.543 87 Q N -0.270 119.593 119.800 0.106 0.000 2.214 87 Q HA 0.492 4.767 4.340 -0.108 0.000 0.251 87 Q C 0.534 176.591 176.000 0.094 0.000 0.936 87 Q CA -0.685 55.183 55.803 0.108 0.000 0.894 87 Q CB 1.130 29.921 28.738 0.088 0.000 1.252 87 Q HN 0.398 nan 8.270 nan 0.000 0.448 88 S N 0.145 115.914 115.700 0.114 0.000 2.600 88 S HA 0.067 4.471 4.470 -0.108 0.000 0.265 88 S C 0.456 175.123 174.600 0.112 0.000 1.325 88 S CA -0.549 57.707 58.200 0.094 0.000 1.002 88 S CB 0.739 63.988 63.200 0.082 0.000 0.921 88 S HN 0.660 nan 8.310 nan 0.000 0.554 89 E N 0.475 120.724 120.200 0.081 0.000 2.516 89 E HA 0.018 4.303 4.350 -0.108 0.000 0.199 89 E C 1.756 178.408 176.600 0.086 0.000 1.069 89 E CA 0.513 56.962 56.400 0.082 0.000 0.876 89 E CB -0.259 29.473 29.700 0.053 0.000 0.843 89 E HN 0.760 nan 8.360 nan 0.000 0.530 90 A N 1.102 123.972 122.820 0.084 0.000 1.935 90 A HA 0.143 4.398 4.320 -0.108 0.000 0.214 90 A C 1.456 179.063 177.584 0.039 0.000 1.178 90 A CA 0.751 52.821 52.037 0.055 0.000 0.640 90 A CB -0.064 18.962 19.000 0.042 0.000 0.825 90 A HN 0.238 nan 8.150 nan 0.000 0.447 91 G N -0.607 108.223 108.800 0.051 0.000 2.476 91 G HA2 0.422 4.316 3.960 -0.108 0.000 0.286 91 G HA3 0.422 4.316 3.960 -0.108 0.000 0.286 91 G C -0.120 174.686 174.900 -0.157 0.000 1.177 91 G CA 0.258 45.307 45.100 -0.085 0.000 0.870 91 G HN 0.232 nan 8.290 nan 0.000 0.528 92 S N 0.077 115.632 115.700 -0.242 0.000 2.545 92 S HA 0.423 4.828 4.470 -0.108 0.000 0.275 92 S C -0.310 174.018 174.600 -0.453 0.000 1.299 92 S CA -0.626 57.455 58.200 -0.198 0.000 1.048 92 S CB 0.056 63.186 63.200 -0.117 0.000 0.938 92 S HN 0.561 nan 8.310 nan 0.000 0.496 93 H N 1.801 120.864 119.070 -0.012 0.000 2.834 93 H HA 0.485 4.976 4.556 -0.109 0.000 0.369 93 H C -0.682 174.613 175.328 -0.055 0.000 1.174 93 H CA -0.625 55.373 56.048 -0.084 0.000 1.165 93 H CB 1.920 31.658 29.762 -0.040 0.000 1.820 93 H HN 0.511 nan 8.280 nan 0.000 0.558 94 T N 1.904 116.446 114.554 -0.020 0.000 2.848 94 T HA 0.373 4.658 4.350 -0.108 0.000 0.285 94 T C -0.115 174.621 174.700 0.061 0.000 0.995 94 T CA -0.803 61.306 62.100 0.015 0.000 0.970 94 T CB 1.457 70.305 68.868 -0.032 0.000 0.976 94 T HN 0.458 nan 8.240 nan 0.000 0.441 95 V N 1.590 121.593 119.914 0.148 0.000 2.581 95 V HA 0.780 4.835 4.120 -0.108 0.000 0.303 95 V C -0.905 175.211 176.094 0.037 0.000 1.041 95 V CA -0.875 61.500 62.300 0.126 0.000 0.907 95 V CB 1.655 33.596 31.823 0.196 0.000 0.994 95 V HN 0.874 nan 8.190 nan 0.000 0.442 96 Q N 2.908 122.673 119.800 -0.058 0.000 2.347 96 Q HA 0.669 4.944 4.340 -0.108 0.000 0.271 96 Q C -0.992 174.991 176.000 -0.029 0.000 1.064 96 Q CA -0.653 55.157 55.803 0.013 0.000 0.800 96 Q CB 3.334 32.112 28.738 0.067 0.000 1.304 96 Q HN 0.851 nan 8.270 nan 0.000 0.438 97 R N 2.376 122.966 120.500 0.151 0.000 2.673 97 R HA 0.610 4.885 4.340 -0.108 0.000 0.281 97 R C -1.687 174.785 176.300 0.287 0.000 0.991 97 R CA -0.603 55.647 56.100 0.249 0.000 0.896 97 R CB 1.745 32.285 30.300 0.400 0.000 1.201 97 R HN 0.598 nan 8.270 nan 0.000 0.457 98 M N 4.962 124.660 119.600 0.164 0.000 2.393 98 M HA 0.362 4.777 4.480 -0.108 0.000 0.299 98 M C -2.053 174.277 176.300 0.049 0.000 1.103 98 M CA -0.641 54.613 55.300 -0.077 0.000 0.910 98 M CB 1.857 34.318 32.600 -0.232 0.000 1.659 98 M HN 0.716 nan 8.290 nan 0.000 0.445 99 Y N 1.557 121.880 120.300 0.039 0.000 2.625 99 Y HA 0.938 5.428 4.550 -0.100 0.000 0.338 99 Y C -0.536 175.535 175.900 0.286 0.000 1.123 99 Y CA -0.516 57.682 58.100 0.164 0.000 1.046 99 Y CB 1.123 39.647 38.460 0.107 0.000 1.299 99 Y HN 0.969 nan 8.280 nan 0.000 0.464 100 G N -0.593 108.628 108.800 0.701 0.000 2.343 100 G HA2 0.459 4.354 3.960 -0.108 0.000 0.289 100 G HA3 0.459 4.354 3.960 -0.108 0.000 0.289 100 G C -1.622 173.617 174.900 0.566 0.000 1.295 100 G CA -0.450 45.023 45.100 0.621 0.000 0.869 100 G HN 1.676 nan 8.290 nan 0.000 0.522 101 c N -0.883 117.981 118.600 0.441 0.000 2.802 101 c HA 0.902 5.407 4.570 -0.108 0.000 0.307 101 c C -1.207 173.040 174.090 0.263 0.000 1.222 101 c CA -1.201 55.344 56.329 0.361 0.000 1.580 101 c CB 1.664 44.375 42.510 0.334 0.000 2.119 101 c HN 0.725 nan 8.230 nan 0.000 0.479 102 D N 1.131 121.624 120.400 0.155 0.000 2.248 102 D HA 0.662 5.237 4.640 -0.108 0.000 0.246 102 D C -0.114 176.165 176.300 -0.034 0.000 1.027 102 D CA -0.083 53.964 54.000 0.078 0.000 0.853 102 D CB 2.120 42.970 40.800 0.083 0.000 1.243 102 D HN 0.884 nan 8.370 nan 0.000 0.462 103 V N -1.192 118.731 119.914 0.015 0.000 2.864 103 V HA 0.965 5.020 4.120 -0.108 0.000 0.314 103 V C 0.638 176.762 176.094 0.051 0.000 1.073 103 V CA -0.795 61.522 62.300 0.030 0.000 0.956 103 V CB 1.523 33.397 31.823 0.084 0.000 1.023 103 V HN 0.483 nan 8.190 nan 0.000 0.435 104 G N 0.995 109.837 108.800 0.071 0.000 2.535 104 G HA2 0.383 4.278 3.960 -0.108 0.000 0.282 104 G HA3 0.383 4.278 3.960 -0.108 0.000 0.282 104 G C 0.811 175.826 174.900 0.190 0.000 1.350 104 G CA 0.125 45.274 45.100 0.080 0.000 1.039 104 G HN 0.940 nan 8.290 nan 0.000 0.509 105 S N 0.290 116.078 115.700 0.147 0.000 2.440 105 S HA -0.148 4.257 4.470 -0.108 0.000 0.238 105 S C 1.856 176.571 174.600 0.191 0.000 1.010 105 S CA 1.742 60.055 58.200 0.188 0.000 0.972 105 S CB -0.235 63.013 63.200 0.080 0.000 0.774 105 S HN 0.768 nan 8.310 nan 0.000 0.501 106 D N -1.210 119.279 120.400 0.148 0.000 2.349 106 D HA -0.101 4.474 4.640 -0.108 0.000 0.224 106 D C -0.122 176.309 176.300 0.219 0.000 1.029 106 D CA -0.025 54.024 54.000 0.083 0.000 0.879 106 D CB -0.507 40.326 40.800 0.054 0.000 0.906 106 D HN 0.385 nan 8.370 nan 0.000 0.528 107 W N 0.686 122.014 121.300 0.047 0.000 4.141 107 W HA -0.238 4.361 4.660 -0.102 0.000 0.336 107 W C -0.311 176.234 176.519 0.044 0.000 1.258 107 W CA -0.434 56.942 57.345 0.051 0.000 0.747 107 W CB -2.630 26.843 29.460 0.023 0.000 2.338 107 W HN 0.105 nan 8.180 nan 0.000 1.410 108 R N -0.232 120.412 120.500 0.240 0.000 2.720 108 R HA 0.546 4.821 4.340 -0.108 0.000 0.272 108 R C 0.194 176.598 176.300 0.174 0.000 0.991 108 R CA -1.382 54.828 56.100 0.185 0.000 1.010 108 R CB 0.797 31.183 30.300 0.144 0.000 1.141 108 R HN -0.175 nan 8.270 nan 0.000 0.494 109 F N 2.028 122.011 119.950 0.055 0.000 2.579 109 F HA -0.153 4.308 4.527 -0.109 0.000 0.397 109 F C 0.501 176.323 175.800 0.036 0.000 1.027 109 F CA 0.492 58.516 58.000 0.039 0.000 1.217 109 F CB 0.436 39.447 39.000 0.019 0.000 0.986 109 F HN 0.417 nan 8.300 nan 0.000 0.551 110 L N 5.395 126.098 121.223 -0.867 0.000 2.638 110 L HA 0.456 4.731 4.340 -0.108 0.000 0.195 110 L C -0.070 176.177 176.870 -1.038 0.000 1.065 110 L CA 0.734 55.171 54.840 -0.673 0.000 0.859 110 L CB -0.016 41.867 42.059 -0.294 0.000 1.269 110 L HN 0.645 nan 8.230 nan 0.000 0.484 111 R N -1.373 118.427 120.500 -1.167 0.000 2.643 111 R HA 0.618 4.893 4.340 -0.108 0.000 0.269 111 R C -1.065 174.947 176.300 -0.481 0.000 1.037 111 R CA -0.241 55.414 56.100 -0.742 0.000 0.894 111 R CB 1.758 31.791 30.300 -0.446 0.000 1.238 111 R HN 0.217 nan 8.270 nan 0.000 0.459 112 G N 1.007 109.685 108.800 -0.202 0.000 2.498 112 G HA2 0.689 4.584 3.960 -0.108 0.000 0.312 112 G HA3 0.689 4.584 3.960 -0.108 0.000 0.312 112 G C -1.703 172.981 174.900 -0.361 0.000 1.230 112 G CA -0.323 44.787 45.100 0.017 0.000 0.968 112 G HN 0.372 nan 8.290 nan 0.000 0.481 113 Y N -1.078 119.382 120.300 0.266 0.000 2.504 113 Y HA 0.577 5.064 4.550 -0.105 0.000 0.344 113 Y C -0.490 175.625 175.900 0.358 0.000 1.023 113 Y CA -0.868 57.384 58.100 0.253 0.000 1.020 113 Y CB 2.837 41.413 38.460 0.193 0.000 1.282 113 Y HN 0.768 nan 8.280 nan 0.000 0.454 114 H N 2.304 121.619 119.070 0.409 0.000 3.277 114 H HA 0.399 4.891 4.556 -0.105 0.000 0.329 114 H C -1.543 174.069 175.328 0.474 0.000 1.034 114 H CA -0.527 55.785 56.048 0.441 0.000 1.530 114 H CB 0.995 30.959 29.762 0.337 0.000 1.837 114 H HN 0.715 nan 8.280 nan 0.000 0.493 115 Q N 3.596 123.673 119.800 0.462 0.000 2.423 115 Q HA 0.414 4.689 4.340 -0.108 0.000 0.278 115 Q C -1.815 174.501 176.000 0.528 0.000 1.097 115 Q CA -1.276 54.829 55.803 0.503 0.000 0.809 115 Q CB 2.967 31.928 28.738 0.373 0.000 1.391 115 Q HN 0.491 nan 8.270 nan 0.000 0.428 116 Y N 0.198 120.754 120.300 0.427 0.000 2.470 116 Y HA 0.716 5.204 4.550 -0.104 0.000 0.341 116 Y C -1.814 174.325 175.900 0.398 0.000 1.021 116 Y CA -0.466 57.889 58.100 0.426 0.000 1.025 116 Y CB 2.388 41.156 38.460 0.513 0.000 1.266 116 Y HN 0.990 nan 8.280 nan 0.000 0.448 117 A N 4.474 127.518 122.820 0.374 0.000 2.435 117 A HA 0.681 4.936 4.320 -0.108 0.000 0.304 117 A C -2.562 175.237 177.584 0.359 0.000 1.064 117 A CA -0.619 51.652 52.037 0.389 0.000 0.727 117 A CB 1.167 20.305 19.000 0.231 0.000 1.284 117 A HN 0.692 nan 8.150 nan 0.000 0.415 118 Y N 1.234 121.681 120.300 0.244 0.000 2.350 118 Y HA 0.424 4.909 4.550 -0.109 0.000 0.338 118 Y C -0.173 175.781 175.900 0.090 0.000 0.961 118 Y CA -0.783 57.398 58.100 0.135 0.000 1.100 118 Y CB 1.194 39.717 38.460 0.104 0.000 1.179 118 Y HN 0.884 nan 8.280 nan 0.000 0.454 119 D N 4.555 124.714 120.400 -0.403 0.000 2.701 119 D HA -0.201 4.374 4.640 -0.108 0.000 0.235 119 D C 1.182 177.423 176.300 -0.098 0.000 1.155 119 D CA 1.974 55.793 54.000 -0.302 0.000 0.649 119 D CB -1.118 39.432 40.800 -0.416 0.000 1.050 119 D HN 1.249 nan 8.370 nan 0.000 0.425 120 G N -0.829 107.962 108.800 -0.016 0.000 2.179 120 G HA2 -0.353 3.542 3.960 -0.108 0.000 0.260 120 G HA3 -0.353 3.542 3.960 -0.108 0.000 0.260 120 G C 0.209 175.150 174.900 0.069 0.000 0.977 120 G CA 0.762 45.877 45.100 0.026 0.000 0.641 120 G HN 0.525 nan 8.290 nan 0.000 0.533 121 K N 0.624 121.088 120.400 0.107 0.000 2.259 121 K HA 0.485 4.740 4.320 -0.108 0.000 0.249 121 K C -0.883 175.859 176.600 0.236 0.000 0.942 121 K CA -1.187 55.188 56.287 0.147 0.000 0.816 121 K CB 1.412 33.990 32.500 0.131 0.000 1.155 121 K HN -0.006 nan 8.250 nan 0.000 0.428 122 D N 1.455 121.987 120.400 0.220 0.000 2.583 122 D HA -0.111 4.464 4.640 -0.108 0.000 0.232 122 D C -0.068 176.443 176.300 0.351 0.000 1.128 122 D CA 0.751 54.912 54.000 0.268 0.000 0.859 122 D CB 0.301 41.220 40.800 0.198 0.000 1.169 122 D HN 0.504 nan 8.370 nan 0.000 0.481 123 Y N 2.829 123.300 120.300 0.286 0.000 2.687 123 Y HA 0.396 4.882 4.550 -0.108 0.000 0.246 123 Y C 0.200 176.195 175.900 0.158 0.000 1.061 123 Y CA 0.031 58.288 58.100 0.262 0.000 1.400 123 Y CB 0.544 39.239 38.460 0.392 0.000 1.325 123 Y HN 0.414 nan 8.280 nan 0.000 0.498 124 I N 0.772 121.510 120.570 0.281 0.000 2.802 124 I HA 0.678 4.783 4.170 -0.108 0.000 0.298 124 I C -1.718 174.678 176.117 0.465 0.000 1.176 124 I CA -1.023 60.377 61.300 0.168 0.000 1.025 124 I CB 2.087 39.993 38.000 -0.157 0.000 1.243 124 I HN 0.257 nan 8.210 nan 0.000 0.424 125 A N 5.929 129.056 122.820 0.512 0.000 2.549 125 A HA 0.648 4.903 4.320 -0.108 0.000 0.297 125 A C -1.763 176.146 177.584 0.541 0.000 1.061 125 A CA -0.531 51.849 52.037 0.571 0.000 0.690 125 A CB 1.566 20.800 19.000 0.391 0.000 1.287 125 A HN 0.557 nan 8.150 nan 0.000 0.402 126 L N 1.635 123.064 121.223 0.344 0.000 2.453 126 L HA 0.262 4.537 4.340 -0.108 0.000 0.272 126 L C 0.679 177.538 176.870 -0.018 0.000 1.182 126 L CA 0.642 55.385 54.840 -0.162 0.000 0.858 126 L CB 0.142 42.044 42.059 -0.263 0.000 1.120 126 L HN 0.734 nan 8.230 nan 0.000 0.474 127 K N 2.810 123.149 120.400 -0.101 0.000 2.149 127 K HA 0.029 4.284 4.320 -0.108 0.000 0.245 127 K C 0.928 177.499 176.600 -0.050 0.000 1.024 127 K CA -0.273 55.994 56.287 -0.033 0.000 0.899 127 K CB 0.504 32.981 32.500 -0.038 0.000 1.038 127 K HN 0.645 nan 8.250 nan 0.000 0.496 128 E N 1.251 121.435 120.200 -0.026 0.000 2.118 128 E HA -0.246 4.039 4.350 -0.108 0.000 0.195 128 E C 1.058 177.636 176.600 -0.036 0.000 0.992 128 E CA 1.885 58.258 56.400 -0.045 0.000 0.804 128 E CB 0.076 29.759 29.700 -0.028 0.000 0.741 128 E HN 0.598 nan 8.360 nan 0.000 0.458 129 D N 0.105 120.483 120.400 -0.036 0.000 2.371 129 D HA -0.165 4.410 4.640 -0.108 0.000 0.221 129 D C 1.108 177.373 176.300 -0.057 0.000 0.986 129 D CA 0.437 54.420 54.000 -0.029 0.000 0.899 129 D CB -0.323 40.460 40.800 -0.030 0.000 0.902 129 D HN 0.416 nan 8.370 nan 0.000 0.530 130 L N -1.755 119.406 121.223 -0.103 0.000 4.291 130 L HA -0.284 3.991 4.340 -0.108 0.000 0.413 130 L C 1.105 177.846 176.870 -0.216 0.000 1.162 130 L CA 0.555 55.299 54.840 -0.159 0.000 0.961 130 L CB -1.675 40.333 42.059 -0.086 0.000 2.095 130 L HN 0.150 nan 8.230 nan 0.000 0.838 131 R N -0.847 119.528 120.500 -0.208 0.000 2.469 131 R HA 0.223 4.498 4.340 -0.108 0.000 0.250 131 R C 0.627 176.799 176.300 -0.214 0.000 0.909 131 R CA 0.788 56.784 56.100 -0.174 0.000 1.050 131 R CB 1.032 31.280 30.300 -0.087 0.000 1.256 131 R HN 0.498 nan 8.270 nan 0.000 0.550 132 S N -1.385 114.139 115.700 -0.293 0.000 2.651 132 S HA 0.538 4.943 4.470 -0.108 0.000 0.279 132 S C -1.504 172.882 174.600 -0.355 0.000 1.148 132 S CA -0.999 57.057 58.200 -0.241 0.000 0.837 132 S CB 1.326 64.492 63.200 -0.058 0.000 1.138 132 S HN 0.179 nan 8.310 nan 0.000 0.478 133 W N 0.375 121.693 121.300 0.029 0.000 2.666 133 W HA 0.587 5.181 4.660 -0.111 0.000 0.334 133 W C -0.495 176.026 176.519 0.004 0.000 1.051 133 W CA -0.518 56.849 57.345 0.036 0.000 1.224 133 W CB 2.243 31.716 29.460 0.022 0.000 1.405 133 W HN 0.571 nan 8.180 nan 0.000 0.513 134 T N 2.907 117.633 114.554 0.287 0.000 2.770 134 T HA 0.606 4.890 4.350 -0.108 0.000 0.297 134 T C -0.265 174.500 174.700 0.109 0.000 0.997 134 T CA -0.379 61.815 62.100 0.156 0.000 0.949 134 T CB 0.512 69.463 68.868 0.138 0.000 0.941 134 T HN 0.458 nan 8.240 nan 0.000 0.457 135 A N 2.201 125.016 122.820 -0.008 0.000 2.318 135 A HA 0.777 5.032 4.320 -0.108 0.000 0.324 135 A C 1.170 178.680 177.584 -0.123 0.000 1.170 135 A CA -0.680 51.265 52.037 -0.154 0.000 0.810 135 A CB 0.805 19.632 19.000 -0.289 0.000 1.198 135 A HN 0.891 nan 8.150 nan 0.000 0.484 136 A N 2.050 124.795 122.820 -0.125 0.000 2.021 136 A HA 0.347 4.602 4.320 -0.108 0.000 0.216 136 A C 0.697 178.260 177.584 -0.035 0.000 1.163 136 A CA 1.709 53.728 52.037 -0.031 0.000 0.676 136 A CB -0.260 18.768 19.000 0.047 0.000 0.818 136 A HN 0.927 nan 8.150 nan 0.000 0.453 137 D N -4.155 116.188 120.400 -0.096 0.000 2.812 137 D HA 0.337 4.912 4.640 -0.108 0.000 0.318 137 D C 0.454 176.655 176.300 -0.165 0.000 1.234 137 D CA -0.644 53.318 54.000 -0.062 0.000 0.989 137 D CB -0.121 40.717 40.800 0.062 0.000 1.442 137 D HN -0.177 nan 8.370 nan 0.000 0.537 138 M N -0.056 119.459 119.600 -0.143 0.000 2.319 138 M HA 0.166 4.581 4.480 -0.108 0.000 0.265 138 M C 1.897 177.987 176.300 -0.351 0.000 1.068 138 M CA 1.296 56.470 55.300 -0.210 0.000 1.118 138 M CB -1.477 31.036 32.600 -0.145 0.000 1.395 138 M HN 0.657 nan 8.290 nan 0.000 0.435 139 A N 0.552 123.132 122.820 -0.400 0.000 1.855 139 A HA 0.038 4.293 4.320 -0.108 0.000 0.215 139 A C 2.455 179.665 177.584 -0.623 0.000 1.191 139 A CA 2.038 53.718 52.037 -0.596 0.000 0.613 139 A CB -0.975 17.541 19.000 -0.808 0.000 0.829 139 A HN 0.441 nan 8.150 nan 0.000 0.442 140 A N -0.945 121.443 122.820 -0.720 0.000 1.978 140 A HA -0.227 4.028 4.320 -0.108 0.000 0.220 140 A C 2.128 179.249 177.584 -0.771 0.000 1.170 140 A CA 2.073 53.413 52.037 -1.163 0.000 0.636 140 A CB -0.529 17.780 19.000 -1.152 0.000 0.810 140 A HN 0.613 nan 8.150 nan 0.000 0.448 141 Q N -0.612 118.840 119.800 -0.579 0.000 2.170 141 Q HA -0.115 4.160 4.340 -0.108 0.000 0.203 141 Q C 1.945 177.578 176.000 -0.612 0.000 0.976 141 Q CA 2.111 57.578 55.803 -0.560 0.000 0.858 141 Q CB -0.445 28.053 28.738 -0.400 0.000 0.907 141 Q HN 0.616 nan 8.270 nan 0.000 0.433 142 T N -0.583 113.628 114.554 -0.571 0.000 2.746 142 T HA -0.130 4.155 4.350 -0.108 0.000 0.267 142 T C 1.702 176.086 174.700 -0.525 0.000 1.039 142 T CA 1.678 63.458 62.100 -0.533 0.000 1.142 142 T CB -0.493 67.832 68.868 -0.905 0.000 0.866 142 T HN 0.366 nan 8.240 nan 0.000 0.444 143 T N 1.553 115.717 114.554 -0.651 0.000 2.777 143 T HA -0.058 4.227 4.350 -0.108 0.000 0.266 143 T C 1.958 176.064 174.700 -0.990 0.000 1.040 143 T CA 1.166 62.768 62.100 -0.830 0.000 1.141 143 T CB -0.149 68.162 68.868 -0.929 0.000 0.868 143 T HN 0.410 nan 8.240 nan 0.000 0.444 144 K N 0.142 120.041 120.400 -0.835 0.000 2.026 144 K HA -0.197 4.058 4.320 -0.108 0.000 0.208 144 K C 2.234 178.576 176.600 -0.431 0.000 1.048 144 K CA 1.403 57.266 56.287 -0.706 0.000 0.929 144 K CB -0.140 32.017 32.500 -0.571 0.000 0.713 144 K HN 0.377 nan 8.250 nan 0.000 0.439 145 H N 0.667 119.561 119.070 -0.292 0.000 2.352 145 H HA -0.123 4.368 4.556 -0.108 0.000 0.299 145 H C 2.065 177.301 175.328 -0.154 0.000 1.097 145 H CA 1.571 57.507 56.048 -0.187 0.000 1.311 145 H CB -0.111 29.541 29.762 -0.182 0.000 1.377 145 H HN 0.275 nan 8.280 nan 0.000 0.504 146 K N 0.043 120.392 120.400 -0.084 0.000 2.026 146 K HA -0.167 4.088 4.320 -0.108 0.000 0.208 146 K C 1.956 178.621 176.600 0.107 0.000 1.048 146 K CA 1.367 57.637 56.287 -0.027 0.000 0.929 146 K CB -0.062 32.389 32.500 -0.082 0.000 0.713 146 K HN 0.164 nan 8.250 nan 0.000 0.439 147 W N 1.745 122.898 121.300 -0.245 0.000 2.436 147 W HA 0.004 4.598 4.660 -0.110 0.000 0.284 147 W C 1.816 178.267 176.519 -0.113 0.000 1.225 147 W CA 0.454 57.648 57.345 -0.252 0.000 1.271 147 W CB -0.507 28.606 29.460 -0.579 0.000 1.114 147 W HN 0.265 nan 8.180 nan 0.000 0.559 148 E N 0.018 120.281 120.200 0.105 0.000 2.047 148 E HA -0.140 4.145 4.350 -0.108 0.000 0.191 148 E C 2.337 178.838 176.600 -0.165 0.000 0.987 148 E CA 1.438 57.862 56.400 0.040 0.000 0.799 148 E CB -0.399 29.345 29.700 0.073 0.000 0.752 148 E HN 0.101 nan 8.360 nan 0.000 0.449 149 A N 1.250 124.019 122.820 -0.085 0.000 1.933 149 A HA -0.084 4.171 4.320 -0.108 0.000 0.218 149 A C 2.217 179.746 177.584 -0.093 0.000 1.175 149 A CA 1.678 53.653 52.037 -0.102 0.000 0.628 149 A CB -0.334 18.652 19.000 -0.023 0.000 0.814 149 A HN 0.267 nan 8.150 nan 0.000 0.444 150 A N -2.193 120.614 122.820 -0.022 0.000 2.275 150 A HA 0.368 4.623 4.320 -0.108 0.000 0.212 150 A C 0.596 178.248 177.584 0.115 0.000 1.201 150 A CA 0.508 52.580 52.037 0.059 0.000 0.843 150 A CB -0.614 18.415 19.000 0.048 0.000 0.873 150 A HN 0.693 nan 8.150 nan 0.000 0.492 151 H N -2.279 116.831 119.070 0.065 0.000 2.713 151 H HA -0.149 4.342 4.556 -0.109 0.000 0.311 151 H C 1.057 176.407 175.328 0.037 0.000 1.175 151 H CA 0.388 56.473 56.048 0.062 0.000 1.143 151 H CB -2.240 27.538 29.762 0.027 0.000 1.434 151 H HN 0.196 nan 8.280 nan 0.000 0.418 152 V N -0.611 119.365 119.914 0.104 0.000 2.343 152 V HA -0.323 3.732 4.120 -0.108 0.000 0.247 152 V C 2.541 178.670 176.094 0.057 0.000 1.051 152 V CA 2.149 64.440 62.300 -0.014 0.000 1.036 152 V CB -0.785 30.882 31.823 -0.259 0.000 0.654 152 V HN 0.809 nan 8.190 nan 0.000 0.451 153 A N -0.102 122.836 122.820 0.197 0.000 1.940 153 A HA -0.270 3.985 4.320 -0.108 0.000 0.219 153 A C 2.105 179.651 177.584 -0.064 0.000 1.176 153 A CA 2.097 54.121 52.037 -0.023 0.000 0.631 153 A CB -0.480 18.410 19.000 -0.183 0.000 0.814 153 A HN 0.594 nan 8.150 nan 0.000 0.446 154 E N -0.119 120.082 120.200 0.003 0.000 2.110 154 E HA -0.195 4.090 4.350 -0.108 0.000 0.193 154 E C 2.236 178.817 176.600 -0.031 0.000 0.988 154 E CA 1.570 57.963 56.400 -0.012 0.000 0.804 154 E CB -0.238 29.477 29.700 0.024 0.000 0.745 154 E HN 0.772 nan 8.360 nan 0.000 0.458 155 Q N 0.013 119.792 119.800 -0.035 0.000 2.079 155 Q HA -0.083 4.191 4.340 -0.108 0.000 0.200 155 Q C 2.231 178.193 176.000 -0.062 0.000 0.974 155 Q CA 0.976 56.746 55.803 -0.054 0.000 0.840 155 Q CB -0.083 28.604 28.738 -0.085 0.000 0.898 155 Q HN 0.299 nan 8.270 nan 0.000 0.430 156 L N 0.126 121.288 121.223 -0.102 0.000 2.056 156 L HA -0.151 4.124 4.340 -0.108 0.000 0.207 156 L C 2.660 179.529 176.870 -0.002 0.000 1.078 156 L CA 1.082 55.862 54.840 -0.100 0.000 0.749 156 L CB -0.461 41.472 42.059 -0.211 0.000 0.901 156 L HN 0.191 nan 8.230 nan 0.000 0.433 157 R N 0.587 121.056 120.500 -0.051 0.000 2.083 157 R HA -0.204 4.071 4.340 -0.108 0.000 0.237 157 R C 2.367 178.632 176.300 -0.059 0.000 1.137 157 R CA 1.587 57.649 56.100 -0.065 0.000 0.951 157 R CB -0.278 29.961 30.300 -0.103 0.000 0.851 157 R HN 0.340 nan 8.270 nan 0.000 0.434 158 A N 0.149 122.950 122.820 -0.033 0.000 1.917 158 A HA -0.256 3.999 4.320 -0.108 0.000 0.219 158 A C 2.042 179.642 177.584 0.026 0.000 1.182 158 A CA 1.618 53.641 52.037 -0.023 0.000 0.633 158 A CB -0.951 18.045 19.000 -0.006 0.000 0.819 158 A HN 0.678 nan 8.150 nan 0.000 0.448 159 Y N 0.287 120.565 120.300 -0.038 0.000 2.163 159 Y HA -0.118 4.365 4.550 -0.111 0.000 0.288 159 Y C 1.926 177.857 175.900 0.053 0.000 1.136 159 Y CA 1.896 60.004 58.100 0.014 0.000 1.147 159 Y CB -0.269 38.187 38.460 -0.007 0.000 0.987 159 Y HN 0.201 nan 8.280 nan 0.000 0.509 160 L N 0.038 121.333 121.223 0.121 0.000 2.141 160 L HA -0.167 4.108 4.340 -0.108 0.000 0.209 160 L C 2.100 178.944 176.870 -0.044 0.000 1.094 160 L CA 1.683 56.587 54.840 0.107 0.000 0.763 160 L CB -0.367 41.832 42.059 0.235 0.000 0.908 160 L HN 0.280 nan 8.230 nan 0.000 0.437 161 E N -0.962 119.071 120.200 -0.278 0.000 2.400 161 E HA 0.019 4.304 4.350 -0.108 0.000 0.195 161 E C 1.657 178.114 176.600 -0.239 0.000 1.012 161 E CA 0.463 56.521 56.400 -0.570 0.000 0.875 161 E CB 0.357 29.616 29.700 -0.736 0.000 0.859 161 E HN 0.505 nan 8.360 nan 0.000 0.498 162 G N 0.179 108.889 108.800 -0.149 0.000 2.463 162 G HA2 -0.074 3.821 3.960 -0.108 0.000 0.211 162 G HA3 -0.074 3.821 3.960 -0.108 0.000 0.211 162 G C 1.372 176.236 174.900 -0.061 0.000 1.881 162 G CA 0.335 45.387 45.100 -0.080 0.000 0.722 162 G HN 0.028 nan 8.290 nan 0.000 0.709 163 T N 0.665 115.178 114.554 -0.070 0.000 2.665 163 T HA -0.245 4.040 4.350 -0.108 0.000 0.268 163 T C 2.296 176.972 174.700 -0.040 0.000 1.035 163 T CA 1.614 63.726 62.100 0.019 0.000 1.151 163 T CB -0.694 68.212 68.868 0.064 0.000 0.862 163 T HN 0.358 nan 8.240 nan 0.000 0.438 164 c N 1.156 119.494 118.600 -0.436 0.000 2.413 164 c HA -0.086 4.419 4.570 -0.108 0.000 0.276 164 c C 2.794 176.896 174.090 0.020 0.000 1.236 164 c CA 0.830 57.002 56.329 -0.263 0.000 1.735 164 c CB -1.254 41.063 42.510 -0.321 0.000 2.031 164 c HN 0.410 nan 8.230 nan 0.000 0.474 165 V N 0.654 120.583 119.914 0.026 0.000 2.358 165 V HA -0.186 3.869 4.120 -0.108 0.000 0.246 165 V C 2.355 178.449 176.094 0.001 0.000 1.047 165 V CA 2.401 64.737 62.300 0.061 0.000 1.035 165 V CB -0.870 31.024 31.823 0.117 0.000 0.658 165 V HN 0.594 nan 8.190 nan 0.000 0.452 166 E N -0.892 119.297 120.200 -0.019 0.000 2.058 166 E HA -0.269 4.016 4.350 -0.108 0.000 0.194 166 E C 2.012 178.461 176.600 -0.252 0.000 0.997 166 E CA 2.090 58.417 56.400 -0.121 0.000 0.801 166 E CB -0.245 29.374 29.700 -0.136 0.000 0.746 166 E HN 0.718 nan 8.360 nan 0.000 0.450 167 W N 0.373 121.540 121.300 -0.221 0.000 2.453 167 W HA -0.020 4.575 4.660 -0.108 0.000 0.289 167 W C 2.094 178.183 176.519 -0.717 0.000 1.215 167 W CA 0.006 57.069 57.345 -0.471 0.000 1.297 167 W CB -0.441 28.808 29.460 -0.352 0.000 1.113 167 W HN 0.103 nan 8.180 nan 0.000 0.551 168 L N 1.295 122.423 121.223 -0.157 0.000 2.013 168 L HA -0.206 4.069 4.340 -0.108 0.000 0.212 168 L C 2.267 178.940 176.870 -0.329 0.000 1.073 168 L CA 1.962 56.702 54.840 -0.167 0.000 0.753 168 L CB -0.846 41.176 42.059 -0.060 0.000 0.890 168 L HN -0.045 nan 8.230 nan 0.000 0.432 169 R N -0.999 119.328 120.500 -0.287 0.000 2.096 169 R HA -0.174 4.101 4.340 -0.108 0.000 0.235 169 R C 2.454 178.602 176.300 -0.254 0.000 1.127 169 R CA 1.572 57.504 56.100 -0.280 0.000 0.968 169 R CB -0.413 29.862 30.300 -0.041 0.000 0.861 169 R HN 0.416 nan 8.270 nan 0.000 0.440 170 R N 0.072 120.388 120.500 -0.307 0.000 2.073 170 R HA -0.174 4.101 4.340 -0.108 0.000 0.234 170 R C 1.778 177.990 176.300 -0.147 0.000 1.134 170 R CA 1.588 57.530 56.100 -0.264 0.000 0.952 170 R CB -0.238 29.810 30.300 -0.420 0.000 0.850 170 R HN 0.172 nan 8.270 nan 0.000 0.433 171 Y N 1.052 121.242 120.300 -0.184 0.000 2.165 171 Y HA -0.180 4.313 4.550 -0.096 0.000 0.286 171 Y C 2.218 177.728 175.900 -0.649 0.000 1.155 171 Y CA 0.867 58.745 58.100 -0.369 0.000 1.164 171 Y CB -0.817 37.398 38.460 -0.408 0.000 0.978 171 Y HN 0.065 nan 8.280 nan 0.000 0.513 172 L N -0.261 120.677 121.223 -0.475 0.000 2.042 172 L HA -0.230 4.045 4.340 -0.108 0.000 0.210 172 L C 2.522 179.187 176.870 -0.341 0.000 1.076 172 L CA 1.730 56.195 54.840 -0.625 0.000 0.749 172 L CB -0.451 40.938 42.059 -1.117 0.000 0.893 172 L HN 0.244 nan 8.230 nan 0.000 0.432 173 E N -0.021 120.079 120.200 -0.165 0.000 2.046 173 E HA -0.184 4.101 4.350 -0.108 0.000 0.190 173 E C 1.925 178.488 176.600 -0.061 0.000 0.982 173 E CA 0.925 57.319 56.400 -0.009 0.000 0.800 173 E CB 0.162 29.896 29.700 0.057 0.000 0.756 173 E HN 0.424 nan 8.360 nan 0.000 0.449 174 N N -0.097 118.558 118.700 -0.074 0.000 2.166 174 N HA -0.096 4.579 4.740 -0.108 0.000 0.186 174 N C 1.348 176.820 175.510 -0.064 0.000 1.019 174 N CA 1.307 54.353 53.050 -0.007 0.000 0.856 174 N CB -0.293 38.261 38.487 0.112 0.000 0.993 174 N HN 0.170 nan 8.380 nan 0.000 0.426 175 G N 0.105 108.674 108.800 -0.385 0.000 3.523 175 G HA2 -0.001 3.894 3.960 -0.108 0.000 0.270 175 G HA3 -0.001 3.894 3.960 -0.108 0.000 0.270 175 G C 1.212 175.885 174.900 -0.377 0.000 1.134 175 G CA -0.321 44.398 45.100 -0.634 0.000 0.825 175 G HN 0.214 nan 8.290 nan 0.000 0.534 176 K N 0.807 121.092 120.400 -0.191 0.000 2.089 176 K HA -0.236 4.019 4.320 -0.108 0.000 0.210 176 K C 2.024 178.595 176.600 -0.048 0.000 1.048 176 K CA 1.916 58.150 56.287 -0.088 0.000 0.926 176 K CB -0.092 32.402 32.500 -0.010 0.000 0.714 176 K HN 0.421 nan 8.250 nan 0.000 0.448 177 E N -0.676 119.507 120.200 -0.028 0.000 2.130 177 E HA -0.205 4.080 4.350 -0.108 0.000 0.196 177 E C 1.477 178.077 176.600 -0.000 0.000 0.998 177 E CA 2.055 58.459 56.400 0.006 0.000 0.806 177 E CB 0.071 29.788 29.700 0.029 0.000 0.738 177 E HN 0.650 nan 8.360 nan 0.000 0.459 178 T N -2.132 112.405 114.554 -0.027 0.000 3.071 178 T HA 0.117 4.402 4.350 -0.108 0.000 0.239 178 T C 2.012 176.663 174.700 -0.083 0.000 0.997 178 T CA 0.014 62.085 62.100 -0.048 0.000 1.134 178 T CB -0.467 68.396 68.868 -0.008 0.000 0.928 178 T HN 0.077 nan 8.240 nan 0.000 0.453 179 L N 0.906 122.046 121.223 -0.137 0.000 2.131 179 L HA -0.018 4.257 4.340 -0.108 0.000 0.210 179 L C 2.565 179.470 176.870 0.057 0.000 1.092 179 L CA 1.418 56.199 54.840 -0.097 0.000 0.759 179 L CB -0.588 41.255 42.059 -0.359 0.000 0.903 179 L HN 0.367 nan 8.230 nan 0.000 0.435 180 Q N -0.692 119.130 119.800 0.037 0.000 2.247 180 Q HA 0.103 4.378 4.340 -0.108 0.000 0.204 180 Q C 0.457 176.553 176.000 0.161 0.000 0.872 180 Q CA -0.146 55.747 55.803 0.150 0.000 0.951 180 Q CB 0.580 29.401 28.738 0.138 0.000 1.099 180 Q HN 0.276 nan 8.270 nan 0.000 0.501 181 R N 1.743 122.321 120.500 0.131 0.000 2.312 181 R HA 0.205 4.480 4.340 -0.108 0.000 0.311 181 R C -0.612 175.821 176.300 0.222 0.000 1.004 181 R CA -0.016 56.164 56.100 0.134 0.000 0.902 181 R CB 0.903 31.248 30.300 0.075 0.000 1.073 181 R HN -0.034 nan 8.270 nan 0.000 0.457 182 T N 0.444 115.137 114.554 0.232 0.000 2.795 182 T HA 0.304 4.589 4.350 -0.108 0.000 0.282 182 T C -0.638 174.236 174.700 0.291 0.000 0.980 182 T CA -1.020 61.270 62.100 0.317 0.000 1.012 182 T CB 1.492 70.519 68.868 0.265 0.000 0.936 182 T HN 0.395 nan 8.240 nan 0.000 0.457 183 D N 2.506 123.131 120.400 0.375 0.000 2.427 183 D HA 0.506 5.081 4.640 -0.108 0.000 0.226 183 D C 0.244 176.685 176.300 0.234 0.000 1.076 183 D CA -0.242 53.923 54.000 0.275 0.000 0.849 183 D CB 1.121 42.084 40.800 0.271 0.000 1.052 183 D HN 0.896 nan 8.370 nan 0.000 0.515 184 A N 4.114 127.026 122.820 0.154 0.000 2.498 184 A HA 0.372 4.627 4.320 -0.108 0.000 0.239 184 A C -2.032 175.557 177.584 0.007 0.000 1.068 184 A CA -0.888 51.178 52.037 0.048 0.000 0.766 184 A CB -0.136 18.913 19.000 0.082 0.000 1.003 184 A HN 0.310 nan 8.150 nan 0.000 0.497 185 P HA 0.132 nan 4.420 nan 0.000 0.268 185 P C -0.886 176.465 177.300 0.085 0.000 1.204 185 P CA 0.093 63.215 63.100 0.036 0.000 0.768 185 P CB 0.436 32.029 31.700 -0.178 0.000 0.842 186 K N 1.863 122.357 120.400 0.157 0.000 2.285 186 K HA 0.320 4.575 4.320 -0.108 0.000 0.286 186 K C 0.643 177.362 176.600 0.199 0.000 1.072 186 K CA -0.258 56.117 56.287 0.146 0.000 0.913 186 K CB 0.331 32.911 32.500 0.134 0.000 1.067 186 K HN 0.484 nan 8.250 nan 0.000 0.479 187 T N 0.587 115.241 114.554 0.167 0.000 2.888 187 T HA 0.472 4.757 4.350 -0.108 0.000 0.284 187 T C -0.483 174.374 174.700 0.261 0.000 1.017 187 T CA -0.862 61.350 62.100 0.187 0.000 1.022 187 T CB 1.274 70.193 68.868 0.086 0.000 1.013 187 T HN 0.777 nan 8.240 nan 0.000 0.465 188 H N 1.272 120.452 119.070 0.184 0.000 3.014 188 H HA 0.554 5.045 4.556 -0.110 0.000 0.337 188 H C -2.013 173.499 175.328 0.306 0.000 1.320 188 H CA -1.234 54.923 56.048 0.182 0.000 1.128 188 H CB 1.702 31.525 29.762 0.103 0.000 1.862 188 H HN 0.775 nan 8.280 nan 0.000 0.536 189 M N 2.255 122.060 119.600 0.341 0.000 2.465 189 M HA 0.390 4.805 4.480 -0.108 0.000 0.316 189 M C -0.881 175.736 176.300 0.530 0.000 1.121 189 M CA -0.474 55.063 55.300 0.395 0.000 0.934 189 M CB 2.177 35.060 32.600 0.472 0.000 1.692 189 M HN 0.924 nan 8.290 nan 0.000 0.444 190 T N -0.496 114.308 114.554 0.416 0.000 2.942 190 T HA 0.549 4.834 4.350 -0.108 0.000 0.289 190 T C -1.079 173.627 174.700 0.010 0.000 1.044 190 T CA -0.666 61.627 62.100 0.321 0.000 1.023 190 T CB 1.689 70.740 68.868 0.305 0.000 1.123 190 T HN 0.785 nan 8.240 nan 0.000 0.512 191 H N 0.413 119.314 119.070 -0.282 0.000 2.771 191 H HA 0.459 4.949 4.556 -0.109 0.000 0.361 191 H C -1.908 173.311 175.328 -0.182 0.000 1.108 191 H CA -0.384 55.337 56.048 -0.545 0.000 1.201 191 H CB 1.965 30.909 29.762 -1.364 0.000 1.681 191 H HN 0.938 nan 8.280 nan 0.000 0.534 192 H N 2.787 121.449 119.070 -0.679 0.000 2.759 192 H HA 0.548 5.040 4.556 -0.108 0.000 0.354 192 H C -1.429 173.603 175.328 -0.494 0.000 1.074 192 H CA -0.116 55.692 56.048 -0.400 0.000 1.226 192 H CB 1.507 31.124 29.762 -0.241 0.000 1.648 192 H HN 0.750 nan 8.280 nan 0.000 0.529 193 A N 4.524 126.894 122.820 -0.750 0.000 2.302 193 A HA 0.378 4.633 4.320 -0.108 0.000 0.295 193 A C 1.225 178.389 177.584 -0.699 0.000 1.235 193 A CA 0.112 51.818 52.037 -0.552 0.000 0.876 193 A CB -0.123 18.727 19.000 -0.250 0.000 1.133 193 A HN 0.868 nan 8.150 nan 0.000 0.533 194 V N 2.072 121.729 119.914 -0.429 0.000 2.599 194 V HA 0.186 4.241 4.120 -0.108 0.000 0.245 194 V C 0.809 176.818 176.094 -0.142 0.000 1.046 194 V CA 2.142 64.290 62.300 -0.253 0.000 1.065 194 V CB -0.471 31.278 31.823 -0.123 0.000 0.703 194 V HN 1.308 nan 8.190 nan 0.000 0.464 195 S N -1.604 114.028 115.700 -0.113 0.000 2.819 195 S HA 0.411 4.816 4.470 -0.108 0.000 0.299 195 S C 0.177 174.751 174.600 -0.043 0.000 1.192 195 S CA 0.097 58.273 58.200 -0.041 0.000 0.847 195 S CB 1.043 64.257 63.200 0.024 0.000 1.224 195 S HN 0.146 nan 8.310 nan 0.000 0.537 196 D N 0.033 120.425 120.400 -0.013 0.000 2.264 196 D HA 0.034 4.609 4.640 -0.108 0.000 0.208 196 D C 1.180 177.345 176.300 -0.224 0.000 0.966 196 D CA 1.266 55.190 54.000 -0.126 0.000 0.864 196 D CB -0.163 40.528 40.800 -0.182 0.000 0.933 196 D HN 0.604 nan 8.370 nan 0.000 0.499 197 H N -0.972 118.069 119.070 -0.049 0.000 2.750 197 H HA 0.241 4.731 4.556 -0.109 0.000 0.263 197 H C 0.314 175.603 175.328 -0.065 0.000 0.964 197 H CA 0.080 56.102 56.048 -0.045 0.000 1.205 197 H CB 1.670 31.410 29.762 -0.038 0.000 1.454 197 H HN 0.154 nan 8.280 nan 0.000 0.503 198 E N 0.870 121.080 120.200 0.015 0.000 2.272 198 E HA 0.612 4.896 4.350 -0.108 0.000 0.269 198 E C -1.514 174.993 176.600 -0.155 0.000 0.877 198 E CA -0.833 55.527 56.400 -0.066 0.000 0.755 198 E CB 2.278 31.941 29.700 -0.062 0.000 1.192 198 E HN 0.195 nan 8.360 nan 0.000 0.422 199 A N 2.579 125.266 122.820 -0.222 0.000 2.454 199 A HA 0.694 4.949 4.320 -0.108 0.000 0.302 199 A C -0.923 176.413 177.584 -0.414 0.000 1.079 199 A CA -0.660 51.153 52.037 -0.374 0.000 0.731 199 A CB 2.120 20.882 19.000 -0.397 0.000 1.299 199 A HN 0.518 nan 8.150 nan 0.000 0.413 200 T N 1.778 116.047 114.554 -0.474 0.000 2.797 200 T HA 0.582 4.867 4.350 -0.108 0.000 0.279 200 T C -0.554 173.871 174.700 -0.459 0.000 0.991 200 T CA -0.132 61.730 62.100 -0.396 0.000 0.979 200 T CB 0.608 69.327 68.868 -0.249 0.000 0.943 200 T HN 0.433 nan 8.240 nan 0.000 0.444 201 L N 3.226 124.200 121.223 -0.415 0.000 2.296 201 L HA 0.618 4.893 4.340 -0.108 0.000 0.286 201 L C 0.257 177.109 176.870 -0.030 0.000 1.023 201 L CA -0.792 53.894 54.840 -0.257 0.000 0.812 201 L CB 1.569 43.447 42.059 -0.302 0.000 1.223 201 L HN 0.411 nan 8.230 nan 0.000 0.421 202 R N 2.752 123.290 120.500 0.064 0.000 2.439 202 R HA 0.444 4.719 4.340 -0.108 0.000 0.310 202 R C -1.295 175.083 176.300 0.129 0.000 0.955 202 R CA -0.441 55.669 56.100 0.017 0.000 0.853 202 R CB 1.611 31.707 30.300 -0.339 0.000 1.171 202 R HN 0.711 nan 8.270 nan 0.000 0.449 203 c N 6.823 125.501 118.600 0.130 0.000 2.255 203 c HA 0.557 5.062 4.570 -0.108 0.000 0.326 203 c C -0.953 173.094 174.090 -0.072 0.000 1.258 203 c CA -0.691 55.642 56.329 0.007 0.000 1.676 203 c CB -0.720 41.620 42.510 -0.284 0.000 2.314 203 c HN 0.883 nan 8.230 nan 0.000 0.509 204 W N 4.416 125.645 121.300 -0.119 0.000 2.496 204 W HA 0.610 5.203 4.660 -0.113 0.000 0.327 204 W C 0.070 176.600 176.519 0.018 0.000 1.086 204 W CA -0.389 56.925 57.345 -0.052 0.000 1.222 204 W CB 1.370 30.634 29.460 -0.327 0.000 1.304 204 W HN 0.916 nan 8.180 nan 0.000 0.547 205 A N 4.455 127.495 122.820 0.366 0.000 2.335 205 A HA 0.857 5.112 4.320 -0.108 0.000 0.304 205 A C -1.336 176.588 177.584 0.566 0.000 1.118 205 A CA -0.581 51.649 52.037 0.322 0.000 0.757 205 A CB 0.517 19.546 19.000 0.047 0.000 1.188 205 A HN 0.690 nan 8.150 nan 0.000 0.460 206 L N 1.119 122.633 121.223 0.486 0.000 2.323 206 L HA 0.637 4.912 4.340 -0.108 0.000 0.265 206 L C 1.059 178.116 176.870 0.312 0.000 1.012 206 L CA -0.810 54.268 54.840 0.397 0.000 0.820 206 L CB 1.946 44.185 42.059 0.299 0.000 1.334 206 L HN 0.864 nan 8.230 nan 0.000 0.427 207 S N 1.017 116.792 115.700 0.126 0.000 3.641 207 S HA -0.210 4.195 4.470 -0.108 0.000 0.346 207 S C -0.283 174.395 174.600 0.131 0.000 1.074 207 S CA 0.722 58.960 58.200 0.064 0.000 1.026 207 S CB -1.207 62.041 63.200 0.079 0.000 0.908 207 S HN 0.485 nan 8.310 nan 0.000 0.479 208 F N -0.353 119.678 119.950 0.135 0.000 2.440 208 F HA 0.828 5.296 4.527 -0.097 0.000 0.328 208 F C -0.532 175.493 175.800 0.375 0.000 1.070 208 F CA -1.372 56.691 58.000 0.105 0.000 1.011 208 F CB 0.677 39.563 39.000 -0.190 0.000 1.226 208 F HN 0.141 nan 8.300 nan 0.000 0.491 209 Y N 2.145 122.730 120.300 0.476 0.000 2.436 209 Y HA 0.470 4.950 4.550 -0.118 0.000 0.327 209 Y C -2.985 173.227 175.900 0.519 0.000 1.138 209 Y CA -2.314 56.084 58.100 0.495 0.000 1.042 209 Y CB 2.197 40.853 38.460 0.327 0.000 1.302 209 Y HN 0.467 nan 8.280 nan 0.000 0.439 210 P HA 0.240 nan 4.420 nan 0.000 0.275 210 P C -0.121 177.139 177.300 -0.066 0.000 1.270 210 P CA 0.515 63.243 63.100 -0.620 0.000 0.791 210 P CB 0.773 32.164 31.700 -0.515 0.000 1.089 211 A N -0.932 121.624 122.820 -0.440 0.000 2.014 211 A HA -0.085 4.170 4.320 -0.108 0.000 0.218 211 A C 1.044 178.599 177.584 -0.048 0.000 1.163 211 A CA 0.967 52.671 52.037 -0.555 0.000 0.652 211 A CB -1.114 17.084 19.000 -1.337 0.000 0.808 211 A HN 0.575 nan 8.150 nan 0.000 0.449 212 E N 0.030 120.148 120.200 -0.136 0.000 2.417 212 E HA 0.388 4.673 4.350 -0.108 0.000 0.261 212 E C -0.559 176.003 176.600 -0.064 0.000 1.000 212 E CA 0.436 56.767 56.400 -0.116 0.000 0.919 212 E CB -0.006 29.591 29.700 -0.172 0.000 0.955 212 E HN 0.413 nan 8.360 nan 0.000 0.455 213 I N 2.961 123.489 120.570 -0.070 0.000 2.908 213 I HA 0.354 4.459 4.170 -0.108 0.000 0.300 213 I C -1.361 174.689 176.117 -0.112 0.000 1.385 213 I CA -0.408 60.825 61.300 -0.113 0.000 1.004 213 I CB 2.324 40.116 38.000 -0.347 0.000 1.309 213 I HN 0.469 nan 8.210 nan 0.000 0.449 214 T N 6.635 121.124 114.554 -0.108 0.000 2.841 214 T HA 0.595 4.880 4.350 -0.108 0.000 0.285 214 T C -0.882 173.760 174.700 -0.096 0.000 0.991 214 T CA -0.423 61.625 62.100 -0.087 0.000 0.966 214 T CB 1.204 70.034 68.868 -0.063 0.000 0.962 214 T HN 0.276 nan 8.240 nan 0.000 0.438 215 L N 3.923 125.088 121.223 -0.097 0.000 2.349 215 L HA 0.722 4.997 4.340 -0.108 0.000 0.278 215 L C 0.281 177.091 176.870 -0.100 0.000 0.996 215 L CA -0.840 53.927 54.840 -0.122 0.000 0.825 215 L CB 1.883 43.858 42.059 -0.140 0.000 1.243 215 L HN 0.761 nan 8.230 nan 0.000 0.412 216 T N -2.370 112.118 114.554 -0.110 0.000 2.896 216 T HA 0.601 4.886 4.350 -0.108 0.000 0.297 216 T C -1.229 173.426 174.700 -0.076 0.000 1.108 216 T CA -0.761 61.318 62.100 -0.035 0.000 1.004 216 T CB 1.637 70.511 68.868 0.010 0.000 1.159 216 T HN 0.379 nan 8.240 nan 0.000 0.499 217 W N 0.609 121.994 121.300 0.143 0.000 2.627 217 W HA 0.635 5.230 4.660 -0.108 0.000 0.339 217 W C 0.109 176.731 176.519 0.172 0.000 1.058 217 W CA -0.626 56.839 57.345 0.200 0.000 1.223 217 W CB 1.908 31.479 29.460 0.184 0.000 1.389 217 W HN 0.655 nan 8.180 nan 0.000 0.541 218 Q N 2.314 122.429 119.800 0.526 0.000 2.394 218 Q HA 0.489 4.764 4.340 -0.108 0.000 0.273 218 Q C -0.637 175.484 176.000 0.202 0.000 1.089 218 Q CA -1.284 54.685 55.803 0.277 0.000 0.812 218 Q CB 2.774 31.612 28.738 0.166 0.000 1.353 218 Q HN 0.171 nan 8.270 nan 0.000 0.438 219 R N 2.002 122.499 120.500 -0.006 0.000 2.393 219 R HA 0.144 4.419 4.340 -0.108 0.000 0.315 219 R C -1.080 175.117 176.300 -0.172 0.000 0.952 219 R CA -0.081 55.832 56.100 -0.312 0.000 0.842 219 R CB 0.645 30.679 30.300 -0.444 0.000 1.163 219 R HN 0.750 nan 8.270 nan 0.000 0.450 220 D N 3.356 123.660 120.400 -0.160 0.000 2.751 220 D HA -0.199 4.376 4.640 -0.108 0.000 0.233 220 D C 0.721 177.008 176.300 -0.021 0.000 1.149 220 D CA 1.855 55.813 54.000 -0.070 0.000 0.682 220 D CB -0.942 39.812 40.800 -0.077 0.000 1.068 220 D HN 1.047 nan 8.370 nan 0.000 0.429 221 G N -0.172 108.635 108.800 0.012 0.000 2.159 221 G HA2 -0.346 3.549 3.960 -0.108 0.000 0.256 221 G HA3 -0.346 3.549 3.960 -0.108 0.000 0.256 221 G C 0.066 174.961 174.900 -0.007 0.000 0.977 221 G CA 0.610 45.723 45.100 0.023 0.000 0.652 221 G HN 0.621 nan 8.290 nan 0.000 0.531 222 E N 0.636 120.830 120.200 -0.009 0.000 2.212 222 E HA 0.402 4.687 4.350 -0.108 0.000 0.268 222 E C -0.784 175.819 176.600 0.006 0.000 0.902 222 E CA -0.948 55.445 56.400 -0.012 0.000 0.779 222 E CB 0.853 30.547 29.700 -0.011 0.000 1.172 222 E HN 0.108 nan 8.360 nan 0.000 0.409 223 D N 2.942 123.341 120.400 -0.000 0.000 2.533 223 D HA -0.062 4.512 4.640 -0.108 0.000 0.236 223 D C -0.306 176.035 176.300 0.068 0.000 1.137 223 D CA 0.847 54.865 54.000 0.030 0.000 0.867 223 D CB 0.835 41.641 40.800 0.010 0.000 1.170 223 D HN 0.342 nan 8.370 nan 0.000 0.474 224 Q N 0.684 120.564 119.800 0.133 0.000 2.309 224 Q HA 0.351 4.626 4.340 -0.108 0.000 0.270 224 Q C 0.105 176.204 176.000 0.165 0.000 1.023 224 Q CA -0.529 55.362 55.803 0.148 0.000 0.758 224 Q CB 1.233 30.090 28.738 0.198 0.000 1.247 224 Q HN 0.442 nan 8.270 nan 0.000 0.455 225 T N -0.279 114.340 114.554 0.108 0.000 2.964 225 T HA 0.144 4.429 4.350 -0.108 0.000 0.249 225 T C 0.577 175.317 174.700 0.066 0.000 1.000 225 T CA -0.100 62.058 62.100 0.097 0.000 0.992 225 T CB 0.035 68.943 68.868 0.067 0.000 1.087 225 T HN 0.585 nan 8.240 nan 0.000 0.489 226 Q N 1.585 121.416 119.800 0.051 0.000 2.349 226 Q HA 0.044 4.319 4.340 -0.108 0.000 0.287 226 Q C -0.355 175.653 176.000 0.014 0.000 1.044 226 Q CA 0.698 56.519 55.803 0.030 0.000 0.918 226 Q CB -0.002 28.753 28.738 0.027 0.000 1.242 226 Q HN 0.336 nan 8.270 nan 0.000 0.405 227 D N 1.491 121.887 120.400 -0.006 0.000 2.945 227 D HA -0.160 4.415 4.640 -0.108 0.000 0.225 227 D C -0.556 175.707 176.300 -0.062 0.000 1.158 227 D CA 1.476 55.452 54.000 -0.041 0.000 0.805 227 D CB -1.370 39.390 40.800 -0.067 0.000 1.098 227 D HN 0.709 nan 8.370 nan 0.000 0.426 228 T N -2.309 112.241 114.554 -0.005 0.000 2.932 228 T HA 0.637 4.922 4.350 -0.108 0.000 0.289 228 T C -0.401 174.344 174.700 0.074 0.000 1.039 228 T CA -0.766 61.356 62.100 0.037 0.000 1.024 228 T CB 3.402 72.353 68.868 0.139 0.000 1.090 228 T HN 0.138 nan 8.240 nan 0.000 0.496 229 E N 1.211 121.491 120.200 0.134 0.000 2.263 229 E HA 0.536 4.821 4.350 -0.108 0.000 0.268 229 E C -1.995 174.675 176.600 0.117 0.000 0.884 229 E CA -0.938 55.535 56.400 0.122 0.000 0.766 229 E CB 1.728 31.532 29.700 0.174 0.000 1.196 229 E HN 0.632 nan 8.360 nan 0.000 0.416 230 L N 6.257 127.462 121.223 -0.030 0.000 2.319 230 L HA 0.449 4.724 4.340 -0.108 0.000 0.281 230 L C -0.936 175.735 176.870 -0.331 0.000 1.005 230 L CA -0.743 54.012 54.840 -0.142 0.000 0.828 230 L CB 1.511 43.533 42.059 -0.060 0.000 1.227 230 L HN 0.442 nan 8.230 nan 0.000 0.415 231 V N 1.435 120.950 119.914 -0.665 0.000 2.953 231 V HA 0.530 4.585 4.120 -0.108 0.000 0.304 231 V C 0.273 176.140 176.094 -0.378 0.000 1.073 231 V CA -0.775 61.132 62.300 -0.656 0.000 1.064 231 V CB 0.849 32.019 31.823 -1.088 0.000 1.047 231 V HN 0.712 nan 8.190 nan 0.000 0.478 232 E N 1.597 121.643 120.200 -0.257 0.000 2.392 232 E HA 0.193 4.478 4.350 -0.108 0.000 0.264 232 E C 0.341 176.872 176.600 -0.116 0.000 1.024 232 E CA 0.069 56.378 56.400 -0.151 0.000 0.903 232 E CB 0.643 30.279 29.700 -0.107 0.000 0.963 232 E HN 0.858 nan 8.360 nan 0.000 0.432 233 T N 4.201 118.726 114.554 -0.049 0.000 2.908 233 T HA 0.101 4.386 4.350 -0.108 0.000 0.301 233 T C 0.654 175.397 174.700 0.071 0.000 1.019 233 T CA 0.274 62.404 62.100 0.049 0.000 1.152 233 T CB 0.108 69.019 68.868 0.071 0.000 0.966 233 T HN 0.346 nan 8.240 nan 0.000 0.540 234 R N 3.003 123.581 120.500 0.130 0.000 2.795 234 R HA 0.588 4.863 4.340 -0.108 0.000 0.275 234 R C -3.280 173.120 176.300 0.166 0.000 0.981 234 R CA -2.536 53.639 56.100 0.124 0.000 0.917 234 R CB 1.351 31.685 30.300 0.056 0.000 1.202 234 R HN 0.267 nan 8.270 nan 0.000 0.469 235 P HA 0.089 nan 4.420 nan 0.000 0.276 235 P C 0.025 177.228 177.300 -0.161 0.000 1.230 235 P CA -0.144 62.853 63.100 -0.172 0.000 0.776 235 P CB 1.595 33.210 31.700 -0.142 0.000 0.888 236 A N 3.233 125.900 122.820 -0.255 0.000 2.014 236 A HA 0.238 4.493 4.320 -0.108 0.000 0.218 236 A C 1.692 179.202 177.584 -0.124 0.000 1.163 236 A CA 1.581 53.532 52.037 -0.143 0.000 0.652 236 A CB -1.298 17.614 19.000 -0.147 0.000 0.808 236 A HN 0.703 nan 8.150 nan 0.000 0.449 237 G N -0.328 108.369 108.800 -0.171 0.000 2.195 237 G HA2 -0.236 3.659 3.960 -0.108 0.000 0.224 237 G HA3 -0.236 3.659 3.960 -0.108 0.000 0.224 237 G C 0.276 175.105 174.900 -0.119 0.000 0.990 237 G CA 0.815 45.841 45.100 -0.123 0.000 0.639 237 G HN 0.845 nan 8.290 nan 0.000 0.514 238 D N -0.393 119.924 120.400 -0.139 0.000 2.440 238 D HA 0.454 5.028 4.640 -0.108 0.000 0.216 238 D C 1.658 177.882 176.300 -0.126 0.000 1.150 238 D CA 0.578 54.512 54.000 -0.110 0.000 0.832 238 D CB -0.204 40.546 40.800 -0.083 0.000 0.992 238 D HN 1.535 nan 8.370 nan 0.000 0.502 239 G N 0.105 108.793 108.800 -0.186 0.000 2.232 239 G HA2 -0.258 3.637 3.960 -0.108 0.000 0.226 239 G HA3 -0.258 3.637 3.960 -0.108 0.000 0.226 239 G C 0.565 175.318 174.900 -0.245 0.000 0.996 239 G CA 0.346 45.346 45.100 -0.167 0.000 0.626 239 G HN 0.802 nan 8.290 nan 0.000 0.509 240 T N -1.255 113.115 114.554 -0.307 0.000 2.884 240 T HA 0.794 5.079 4.350 -0.108 0.000 0.277 240 T C -0.078 174.159 174.700 -0.772 0.000 0.976 240 T CA -0.617 61.304 62.100 -0.298 0.000 0.956 240 T CB 1.963 70.765 68.868 -0.110 0.000 1.113 240 T HN 0.421 nan 8.240 nan 0.000 0.554 241 F N -0.398 119.282 119.950 -0.449 0.000 2.611 241 F HA 0.611 5.076 4.527 -0.103 0.000 0.324 241 F C 0.363 175.610 175.800 -0.922 0.000 1.061 241 F CA -1.010 56.583 58.000 -0.679 0.000 0.954 241 F CB 2.355 40.896 39.000 -0.765 0.000 1.301 241 F HN 0.565 nan 8.300 nan 0.000 0.482 242 Q N 1.004 120.682 119.800 -0.203 0.000 2.421 242 Q HA 0.662 4.937 4.340 -0.108 0.000 0.280 242 Q C -1.449 174.764 176.000 0.354 0.000 1.085 242 Q CA -1.309 54.593 55.803 0.165 0.000 0.807 242 Q CB 3.824 32.696 28.738 0.224 0.000 1.405 242 Q HN 0.540 nan 8.270 nan 0.000 0.419 243 K N 1.246 121.916 120.400 0.450 0.000 2.587 243 K HA 0.500 4.755 4.320 -0.108 0.000 0.276 243 K C -2.022 174.646 176.600 0.113 0.000 0.956 243 K CA -0.624 55.769 56.287 0.176 0.000 0.857 243 K CB 1.942 34.556 32.500 0.190 0.000 1.431 243 K HN 0.754 nan 8.250 nan 0.000 0.420 244 W N 1.387 122.586 121.300 -0.168 0.000 3.083 244 W HA 0.692 5.287 4.660 -0.108 0.000 0.333 244 W C -1.951 174.433 176.519 -0.224 0.000 1.217 244 W CA -0.970 56.160 57.345 -0.359 0.000 1.170 244 W CB 0.828 29.730 29.460 -0.931 0.000 1.437 244 W HN 0.310 nan 8.180 nan 0.000 0.557 245 V N 1.989 122.064 119.914 0.269 0.000 2.656 245 V HA 0.852 4.907 4.120 -0.108 0.000 0.307 245 V C -0.718 175.746 176.094 0.616 0.000 1.051 245 V CA -0.434 62.081 62.300 0.359 0.000 0.893 245 V CB 1.323 33.231 31.823 0.142 0.000 0.999 245 V HN 0.947 nan 8.190 nan 0.000 0.426 246 A N 4.879 128.068 122.820 0.615 0.000 2.384 246 A HA 0.952 5.207 4.320 -0.108 0.000 0.312 246 A C -1.202 176.414 177.584 0.054 0.000 1.113 246 A CA -0.569 51.679 52.037 0.351 0.000 0.779 246 A CB 2.151 21.198 19.000 0.079 0.000 1.307 246 A HN 1.525 nan 8.150 nan 0.000 0.436 247 V N 1.381 121.051 119.914 -0.407 0.000 2.841 247 V HA 0.582 4.637 4.120 -0.108 0.000 0.310 247 V C -1.105 174.662 176.094 -0.545 0.000 1.090 247 V CA -0.477 61.429 62.300 -0.657 0.000 0.930 247 V CB 2.104 33.111 31.823 -1.360 0.000 1.014 247 V HN 0.818 nan 8.190 nan 0.000 0.425 248 V N 6.864 126.540 119.914 -0.397 0.000 2.465 248 V HA 0.654 4.709 4.120 -0.108 0.000 0.279 248 V C -0.019 175.831 176.094 -0.407 0.000 1.045 248 V CA 0.100 62.197 62.300 -0.339 0.000 0.938 248 V CB 1.473 33.176 31.823 -0.200 0.000 0.986 248 V HN 0.959 nan 8.190 nan 0.000 0.467 249 V N 3.460 123.123 119.914 -0.418 0.000 3.007 249 V HA 0.739 4.794 4.120 -0.108 0.000 0.311 249 V C -2.966 173.010 176.094 -0.196 0.000 1.120 249 V CA -2.965 59.080 62.300 -0.425 0.000 0.980 249 V CB 2.203 33.567 31.823 -0.765 0.000 1.033 249 V HN 0.640 nan 8.190 nan 0.000 0.429 250 P HA 0.247 nan 4.420 nan 0.000 0.267 250 P C -0.098 177.194 177.300 -0.013 0.000 1.205 250 P CA 0.377 63.469 63.100 -0.012 0.000 0.765 250 P CB 0.468 32.194 31.700 0.043 0.000 0.828 251 S N 2.708 118.397 115.700 -0.019 0.000 2.563 251 S HA 0.277 4.682 4.470 -0.108 0.000 0.294 251 S C 1.643 176.256 174.600 0.021 0.000 1.279 251 S CA 1.035 59.232 58.200 -0.005 0.000 1.069 251 S CB -0.505 62.676 63.200 -0.031 0.000 0.828 251 S HN 0.919 nan 8.310 nan 0.000 0.497 252 G N 2.420 111.251 108.800 0.052 0.000 2.213 252 G HA2 -0.206 3.688 3.960 -0.108 0.000 0.236 252 G HA3 -0.206 3.688 3.960 -0.108 0.000 0.236 252 G C 0.430 175.386 174.900 0.093 0.000 0.991 252 G CA -0.122 45.016 45.100 0.063 0.000 0.629 252 G HN 0.595 nan 8.290 nan 0.000 0.517 253 Q N 0.058 119.926 119.800 0.112 0.000 2.188 253 Q HA 0.314 4.589 4.340 -0.108 0.000 0.212 253 Q C 1.630 177.791 176.000 0.269 0.000 0.846 253 Q CA 0.397 56.303 55.803 0.170 0.000 0.989 253 Q CB 0.587 29.437 28.738 0.186 0.000 1.114 253 Q HN 0.641 nan 8.270 nan 0.000 0.488 254 E N 0.961 121.295 120.200 0.223 0.000 2.130 254 E HA -0.243 4.042 4.350 -0.108 0.000 0.196 254 E C 1.525 178.356 176.600 0.384 0.000 0.998 254 E CA 1.464 58.028 56.400 0.273 0.000 0.806 254 E CB 0.077 29.931 29.700 0.257 0.000 0.738 254 E HN 0.348 nan 8.360 nan 0.000 0.459 255 Q N 0.121 120.098 119.800 0.296 0.000 2.291 255 Q HA -0.048 4.227 4.340 -0.108 0.000 0.206 255 Q C 1.572 177.686 176.000 0.190 0.000 0.976 255 Q CA 0.977 56.919 55.803 0.232 0.000 0.875 255 Q CB -0.204 28.623 28.738 0.149 0.000 0.927 255 Q HN 0.212 nan 8.270 nan 0.000 0.450 256 R N -0.580 120.021 120.500 0.167 0.000 2.235 256 R HA 0.009 4.283 4.340 -0.108 0.000 0.213 256 R C -0.162 176.059 176.300 -0.131 0.000 1.059 256 R CA 0.506 56.578 56.100 -0.045 0.000 0.997 256 R CB 0.056 30.214 30.300 -0.238 0.000 0.884 256 R HN 0.287 nan 8.270 nan 0.000 0.462 257 Y N 0.464 120.866 120.300 0.171 0.000 2.341 257 Y HA 0.209 4.694 4.550 -0.109 0.000 0.337 257 Y C 0.413 176.563 175.900 0.416 0.000 1.014 257 Y CA -0.742 57.514 58.100 0.259 0.000 1.111 257 Y CB 1.860 40.371 38.460 0.085 0.000 1.194 257 Y HN -0.120 nan 8.280 nan 0.000 0.462 258 T N -0.474 114.427 114.554 0.578 0.000 2.876 258 T HA 0.464 4.749 4.350 -0.108 0.000 0.289 258 T C -0.860 173.955 174.700 0.192 0.000 1.014 258 T CA -0.857 61.445 62.100 0.337 0.000 0.986 258 T CB 1.164 70.122 68.868 0.150 0.000 1.021 258 T HN 0.761 nan 8.240 nan 0.000 0.458 259 c N 4.060 122.487 118.600 -0.288 0.000 2.341 259 c HA 0.611 5.116 4.570 -0.108 0.000 0.338 259 c C -0.424 173.333 174.090 -0.555 0.000 1.257 259 c CA -0.331 55.591 56.329 -0.678 0.000 1.883 259 c CB -0.623 41.325 42.510 -0.938 0.000 2.334 259 c HN 1.002 nan 8.230 nan 0.000 0.524 260 H N 4.121 123.033 119.070 -0.263 0.000 2.547 260 H HA 0.503 4.994 4.556 -0.109 0.000 0.342 260 H C -0.967 174.273 175.328 -0.146 0.000 1.048 260 H CA -0.332 55.632 56.048 -0.141 0.000 1.204 260 H CB 1.852 31.566 29.762 -0.080 0.000 1.493 260 H HN 0.511 nan 8.280 nan 0.000 0.511 261 V N 4.233 124.126 119.914 -0.035 0.000 2.409 261 V HA 0.217 4.272 4.120 -0.108 0.000 0.291 261 V C -0.289 175.789 176.094 -0.026 0.000 1.020 261 V CA -0.760 61.501 62.300 -0.065 0.000 0.848 261 V CB 1.800 33.566 31.823 -0.094 0.000 0.990 261 V HN 0.718 nan 8.190 nan 0.000 0.430 262 Q N 4.134 123.914 119.800 -0.033 0.000 2.331 262 Q HA 0.634 4.909 4.340 -0.108 0.000 0.267 262 Q C -0.926 175.081 176.000 0.012 0.000 1.006 262 Q CA -0.521 55.275 55.803 -0.011 0.000 0.818 262 Q CB 2.428 31.152 28.738 -0.024 0.000 1.276 262 Q HN 0.817 nan 8.270 nan 0.000 0.450 263 H N 1.086 120.103 119.070 -0.088 0.000 3.079 263 H HA 0.048 4.537 4.556 -0.111 0.000 0.356 263 H C -0.146 175.160 175.328 -0.036 0.000 1.221 263 H CA -0.253 55.740 56.048 -0.091 0.000 1.185 263 H CB 2.044 31.728 29.762 -0.129 0.000 1.882 263 H HN 0.887 nan 8.280 nan 0.000 0.543 264 E N 2.234 122.176 120.200 -0.430 0.000 2.171 264 E HA -0.118 4.167 4.350 -0.108 0.000 0.197 264 E C 1.429 178.045 176.600 0.027 0.000 0.997 264 E CA 1.525 57.807 56.400 -0.197 0.000 0.810 264 E CB -0.247 29.291 29.700 -0.270 0.000 0.738 264 E HN 0.740 nan 8.360 nan 0.000 0.467 265 G N 0.174 109.135 108.800 0.268 0.000 2.920 265 G HA2 0.068 3.963 3.960 -0.108 0.000 0.208 265 G HA3 0.068 3.963 3.960 -0.108 0.000 0.208 265 G C 0.371 175.385 174.900 0.191 0.000 1.159 265 G CA -0.166 45.111 45.100 0.295 0.000 0.784 265 G HN 0.057 nan 8.290 nan 0.000 0.535 266 L N 0.500 121.818 121.223 0.159 0.000 2.305 266 L HA 0.323 4.598 4.340 -0.108 0.000 0.284 266 L C -1.408 175.498 176.870 0.060 0.000 1.013 266 L CA -1.948 52.948 54.840 0.092 0.000 0.819 266 L CB 2.240 44.345 42.059 0.077 0.000 1.227 266 L HN -0.118 nan 8.230 nan 0.000 0.417 267 P HA -0.128 nan 4.420 nan 0.000 0.213 267 P C -0.062 177.254 177.300 0.027 0.000 1.170 267 P CA 1.243 64.364 63.100 0.035 0.000 0.902 267 P CB 0.252 31.971 31.700 0.032 0.000 0.789 268 K N -1.045 119.371 120.400 0.028 0.000 2.259 268 K HA 0.414 4.669 4.320 -0.108 0.000 0.249 268 K C -2.595 174.022 176.600 0.028 0.000 0.942 268 K CA -2.661 53.641 56.287 0.025 0.000 0.816 268 K CB 1.021 33.535 32.500 0.023 0.000 1.155 268 K HN -0.230 nan 8.250 nan 0.000 0.428 269 P HA -0.057 nan 4.420 nan 0.000 0.266 269 P C -1.047 176.269 177.300 0.028 0.000 1.193 269 P CA -0.265 62.854 63.100 0.032 0.000 0.770 269 P CB 0.384 32.111 31.700 0.046 0.000 0.836 270 L N 2.327 123.554 121.223 0.007 0.000 2.357 270 L HA 0.401 4.676 4.340 -0.108 0.000 0.273 270 L C 0.439 177.263 176.870 -0.077 0.000 1.080 270 L CA 0.690 55.517 54.840 -0.022 0.000 0.803 270 L CB 0.953 42.995 42.059 -0.028 0.000 1.174 270 L HN 0.305 nan 8.230 nan 0.000 0.443 271 T N 4.084 118.571 114.554 -0.112 0.000 2.809 271 T HA 0.659 4.944 4.350 -0.108 0.000 0.284 271 T C -0.651 173.946 174.700 -0.173 0.000 0.992 271 T CA -0.385 61.557 62.100 -0.264 0.000 0.957 271 T CB 0.980 69.726 68.868 -0.203 0.000 0.942 271 T HN 0.136 nan 8.240 nan 0.000 0.439 272 L N 3.420 124.522 121.223 -0.202 0.000 2.334 272 L HA 0.721 4.996 4.340 -0.108 0.000 0.273 272 L C 0.150 177.027 176.870 0.012 0.000 1.013 272 L CA -0.593 54.208 54.840 -0.065 0.000 0.816 272 L CB 1.625 43.661 42.059 -0.039 0.000 1.278 272 L HN 0.510 nan 8.230 nan 0.000 0.431 273 R N 0.866 121.426 120.500 0.100 0.000 2.725 273 R HA 0.295 4.570 4.340 -0.108 0.000 0.277 273 R C -1.492 174.967 176.300 0.264 0.000 0.987 273 R CA -0.696 55.521 56.100 0.196 0.000 0.901 273 R CB 1.876 32.253 30.300 0.129 0.000 1.207 273 R HN 0.629 nan 8.270 nan 0.000 0.463 274 W N 3.950 125.349 121.300 0.166 0.000 2.303 274 W HA 0.116 4.711 4.660 -0.109 0.000 0.318 274 W C -0.796 175.771 176.519 0.079 0.000 1.362 274 W CA 0.377 57.804 57.345 0.136 0.000 1.234 274 W CB 0.773 30.327 29.460 0.157 0.000 1.248 274 W HN 0.658 nan 8.180 nan 0.000 0.546 275 E N 0.000 119.762 120.200 -0.730 0.000 2.725 275 E HA 0.000 4.285 4.350 -0.108 0.000 0.291 275 E CA 0.000 56.060 56.400 -0.567 0.000 0.976 275 E CB 0.000 29.471 29.700 -0.383 0.000 0.812 275 E HN 0.000 nan 8.360 nan 0.000 0.440