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 2x4r_1_D DATA FIRST_RESID 1 DATA SEQUENCE GSHSMRYFFT SVSRPGRGEP RFIAVGYVDD TQFVRFDSDA ASQRMEPRAP DATA SEQUENCE WIEQEGPEYW DGETRKVKAH SQTHRVDLGT LRGYYNQSEA GSHTVQRMYG DATA SEQUENCE cDVGSDWRFL RGYHQYAYDG KDYIALKEDL RSWTAADMAA QTTKHKWEAA DATA SEQUENCE HVAEQLRAYL EGTcVEWLRR YLENGKETLQ RTDAPKTHMT HHAVSDHEAT DATA SEQUENCE LRcWALSFYP AEITLTWQRD GEDQTQDTEL VETRPAGDGT FQKWAAVVVP DATA SEQUENCE SGQEQRYTcH VQHEGLPKPL TLRWE VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 G HA2 0.000 nan 3.960 nan 0.000 0.244 1 G HA3 0.000 3.959 3.960 -0.001 0.000 0.244 1 G C 0.000 174.906 174.900 0.010 0.000 0.946 1 G CA 0.000 45.122 45.100 0.036 0.000 0.502 2 S N -0.572 115.076 115.700 -0.087 0.000 2.584 2 S HA 0.615 5.085 4.470 -0.001 0.000 0.270 2 S C -0.220 174.183 174.600 -0.329 0.000 1.346 2 S CA -0.037 58.120 58.200 -0.071 0.000 1.018 2 S CB 0.682 63.848 63.200 -0.058 0.000 0.899 2 S HN 0.739 nan 8.310 nan 0.000 0.542 3 H N -0.411 118.629 119.070 -0.049 0.000 3.008 3 H HA 0.608 5.164 4.556 -0.001 0.000 0.354 3 H C -0.911 174.388 175.328 -0.050 0.000 1.252 3 H CA -0.676 55.334 56.048 -0.063 0.000 1.117 3 H CB 2.098 31.765 29.762 -0.158 0.000 1.857 3 H HN 0.890 nan 8.280 nan 0.000 0.547 4 S N 1.140 116.918 115.700 0.130 0.000 2.569 4 S HA 0.574 5.043 4.470 -0.001 0.000 0.280 4 S C -0.608 174.085 174.600 0.154 0.000 1.111 4 S CA -0.973 57.305 58.200 0.129 0.000 0.887 4 S CB 2.745 66.048 63.200 0.173 0.000 1.095 4 S HN 0.573 nan 8.310 nan 0.000 0.476 5 M N 2.475 122.163 119.600 0.146 0.000 2.134 5 M HA 0.505 4.985 4.480 -0.001 0.000 0.310 5 M C -1.482 174.923 176.300 0.174 0.000 0.966 5 M CA -0.337 55.073 55.300 0.183 0.000 0.922 5 M CB 1.343 34.054 32.600 0.184 0.000 1.537 5 M HN 0.852 nan 8.290 nan 0.000 0.424 6 R N 3.477 124.086 120.500 0.181 0.000 2.628 6 R HA 0.501 4.840 4.340 -0.001 0.000 0.288 6 R C -1.985 174.246 176.300 -0.115 0.000 0.980 6 R CA -0.703 55.439 56.100 0.070 0.000 0.891 6 R CB 2.251 32.614 30.300 0.105 0.000 1.188 6 R HN 0.549 nan 8.270 nan 0.000 0.450 7 Y N 1.781 121.946 120.300 -0.226 0.000 2.352 7 Y HA 0.419 4.968 4.550 -0.001 0.000 0.339 7 Y C -0.538 174.900 175.900 -0.769 0.000 0.992 7 Y CA -0.681 57.154 58.100 -0.441 0.000 1.100 7 Y CB 1.270 39.409 38.460 -0.536 0.000 1.192 7 Y HN 0.411 nan 8.280 nan 0.000 0.458 8 F N 4.145 123.837 119.950 -0.430 0.000 2.467 8 F HA 0.557 5.083 4.527 -0.001 0.000 0.336 8 F C -1.037 174.382 175.800 -0.635 0.000 1.123 8 F CA -0.912 56.889 58.000 -0.332 0.000 0.964 8 F CB 0.976 39.916 39.000 -0.101 0.000 1.136 8 F HN 0.223 nan 8.300 nan 0.000 0.447 9 F N 0.926 120.910 119.950 0.056 0.000 2.507 9 F HA 0.574 5.100 4.527 -0.001 0.000 0.325 9 F C -0.059 175.646 175.800 -0.158 0.000 1.116 9 F CA -0.852 57.067 58.000 -0.136 0.000 0.930 9 F CB 2.238 41.198 39.000 -0.068 0.000 1.146 9 F HN 0.207 nan 8.300 nan 0.000 0.447 10 T N 1.539 116.023 114.554 -0.118 0.000 2.815 10 T HA 0.370 4.720 4.350 -0.001 0.000 0.289 10 T C -0.750 173.925 174.700 -0.042 0.000 1.000 10 T CA -0.710 61.353 62.100 -0.061 0.000 0.958 10 T CB 1.459 70.296 68.868 -0.051 0.000 0.944 10 T HN 0.498 nan 8.240 nan 0.000 0.442 11 S N 2.860 118.596 115.700 0.060 0.000 2.498 11 S HA 0.659 5.128 4.470 -0.001 0.000 0.317 11 S C -0.630 174.062 174.600 0.153 0.000 1.090 11 S CA -0.546 57.767 58.200 0.188 0.000 1.089 11 S CB 0.375 63.734 63.200 0.266 0.000 0.997 11 S HN 0.493 nan 8.310 nan 0.000 0.470 12 V N 5.000 124.999 119.914 0.143 0.000 2.407 12 V HA 0.481 4.600 4.120 -0.001 0.000 0.291 12 V C 0.274 176.439 176.094 0.119 0.000 1.018 12 V CA -0.944 61.423 62.300 0.112 0.000 0.842 12 V CB 1.459 33.322 31.823 0.067 0.000 0.996 12 V HN 0.943 nan 8.190 nan 0.000 0.426 13 S N 5.449 121.227 115.700 0.130 0.000 2.548 13 S HA 0.464 4.933 4.470 -0.001 0.000 0.277 13 S C 0.032 174.686 174.600 0.089 0.000 1.315 13 S CA -0.541 57.731 58.200 0.119 0.000 1.050 13 S CB 0.517 63.804 63.200 0.146 0.000 0.918 13 S HN 0.716 nan 8.310 nan 0.000 0.497 14 R N 2.657 123.202 120.500 0.074 0.000 2.587 14 R HA 0.302 4.641 4.340 -0.001 0.000 0.283 14 R C -2.832 173.498 176.300 0.049 0.000 1.472 14 R CA -1.897 54.235 56.100 0.054 0.000 1.578 14 R CB 0.813 31.141 30.300 0.046 0.000 1.130 14 R HN 0.489 nan 8.270 nan 0.000 0.602 15 P HA -0.089 nan 4.420 nan 0.000 0.253 15 P C 0.926 178.247 177.300 0.035 0.000 1.170 15 P CA 1.447 64.575 63.100 0.048 0.000 0.806 15 P CB 0.574 32.306 31.700 0.054 0.000 0.775 16 G N 3.842 112.661 108.800 0.031 0.000 2.284 16 G HA2 -0.249 3.710 3.960 -0.001 0.000 0.230 16 G HA3 -0.249 3.710 3.960 -0.001 0.000 0.230 16 G C 0.869 175.783 174.900 0.023 0.000 1.021 16 G CA -0.396 44.719 45.100 0.024 0.000 0.619 16 G HN 0.522 nan 8.290 nan 0.000 0.510 17 R N 2.128 122.643 120.500 0.026 0.000 3.863 17 R HA 0.537 4.877 4.340 -0.001 0.000 0.304 17 R C 1.173 177.489 176.300 0.027 0.000 1.485 17 R CA 0.865 56.978 56.100 0.022 0.000 1.355 17 R CB -1.086 29.226 30.300 0.021 0.000 1.457 17 R HN 1.838 nan 8.270 nan 0.000 0.669 18 G N 0.864 109.680 108.800 0.027 0.000 2.632 18 G HA2 -0.228 3.732 3.960 -0.001 0.000 0.224 18 G HA3 -0.228 3.732 3.960 -0.001 0.000 0.224 18 G C -0.710 174.214 174.900 0.039 0.000 1.341 18 G CA -0.622 44.496 45.100 0.031 0.000 0.880 18 G HN 0.346 nan 8.290 nan 0.000 0.566 19 E N 0.889 121.116 120.200 0.045 0.000 2.409 19 E HA 0.315 4.664 4.350 -0.001 0.000 0.257 19 E C -2.100 174.544 176.600 0.073 0.000 1.150 19 E CA -0.915 55.518 56.400 0.055 0.000 0.942 19 E CB -0.073 29.661 29.700 0.057 0.000 0.979 19 E HN 0.291 nan 8.360 nan 0.000 0.447 20 P HA 0.085 nan 4.420 nan 0.000 0.271 20 P C -0.252 177.137 177.300 0.148 0.000 1.218 20 P CA -0.173 62.996 63.100 0.114 0.000 0.780 20 P CB 0.436 32.214 31.700 0.130 0.000 0.901 21 R N 2.586 123.169 120.500 0.139 0.000 2.489 21 R HA 0.330 4.670 4.340 -0.001 0.000 0.287 21 R C -1.322 175.129 176.300 0.250 0.000 1.053 21 R CA 0.296 56.488 56.100 0.152 0.000 1.036 21 R CB -0.690 29.662 30.300 0.087 0.000 0.966 21 R HN 0.375 nan 8.270 nan 0.000 0.432 22 F N 6.196 126.212 119.950 0.111 0.000 2.536 22 F HA 0.519 5.045 4.527 -0.001 0.000 0.322 22 F C -1.183 174.728 175.800 0.185 0.000 1.144 22 F CA -0.983 57.105 58.000 0.147 0.000 0.924 22 F CB 1.028 40.146 39.000 0.197 0.000 1.181 22 F HN 0.362 nan 8.300 nan 0.000 0.438 23 I N 5.289 125.582 120.570 -0.461 0.000 2.474 23 I HA 0.707 4.876 4.170 -0.001 0.000 0.294 23 I C -0.746 175.013 176.117 -0.596 0.000 1.005 23 I CA -1.009 60.070 61.300 -0.369 0.000 1.113 23 I CB 1.908 39.796 38.000 -0.186 0.000 1.289 23 I HN 0.742 nan 8.210 nan 0.000 0.436 24 A N 6.395 129.010 122.820 -0.341 0.000 2.385 24 A HA 0.712 5.031 4.320 -0.001 0.000 0.290 24 A C -0.825 176.627 177.584 -0.220 0.000 1.094 24 A CA -0.527 51.290 52.037 -0.366 0.000 0.729 24 A CB 1.498 20.404 19.000 -0.157 0.000 1.194 24 A HN 0.539 nan 8.150 nan 0.000 0.442 25 V N 0.176 119.951 119.914 -0.231 0.000 2.815 25 V HA 1.025 5.144 4.120 -0.001 0.000 0.314 25 V C 0.137 176.185 176.094 -0.077 0.000 1.064 25 V CA -0.115 62.086 62.300 -0.164 0.000 0.952 25 V CB 1.644 33.374 31.823 -0.155 0.000 1.020 25 V HN 1.437 nan 8.190 nan 0.000 0.439 26 G N 1.922 110.541 108.800 -0.303 0.000 2.566 26 G HA2 0.698 4.657 3.960 -0.001 0.000 0.311 26 G HA3 0.698 4.657 3.960 -0.001 0.000 0.311 26 G C -1.959 172.718 174.900 -0.371 0.000 1.322 26 G CA -0.646 44.182 45.100 -0.452 0.000 0.969 26 G HN 0.720 nan 8.290 nan 0.000 0.490 27 Y N 0.449 120.862 120.300 0.188 0.000 2.446 27 Y HA 0.525 5.074 4.550 -0.001 0.000 0.345 27 Y C -0.045 176.154 175.900 0.499 0.000 0.984 27 Y CA -0.868 57.488 58.100 0.427 0.000 1.058 27 Y CB 2.955 41.622 38.460 0.345 0.000 1.220 27 Y HN 0.344 nan 8.280 nan 0.000 0.455 28 V N 4.390 124.652 119.914 0.580 0.000 2.357 28 V HA 0.251 4.371 4.120 -0.001 0.000 0.284 28 V C -0.193 176.129 176.094 0.380 0.000 1.018 28 V CA -0.645 61.847 62.300 0.319 0.000 0.841 28 V CB 0.710 32.586 31.823 0.087 0.000 0.991 28 V HN 0.980 nan 8.190 nan 0.000 0.437 29 D N 3.440 124.030 120.400 0.316 0.000 3.608 29 D HA -0.230 4.410 4.640 -0.001 0.000 0.152 29 D C 0.497 176.997 176.300 0.333 0.000 0.971 29 D CA 1.651 55.818 54.000 0.279 0.000 1.072 29 D CB -0.281 40.699 40.800 0.299 0.000 0.507 29 D HN 0.681 nan 8.370 nan 0.000 0.520 30 D N 0.517 121.141 120.400 0.374 0.000 2.342 30 D HA 0.122 4.761 4.640 -0.001 0.000 0.221 30 D C -0.220 176.515 176.300 0.725 0.000 1.101 30 D CA 0.541 54.803 54.000 0.438 0.000 0.837 30 D CB 0.129 41.082 40.800 0.255 0.000 0.938 30 D HN 0.059 nan 8.370 nan 0.000 0.508 31 T N 1.028 115.996 114.554 0.691 0.000 2.788 31 T HA 0.155 4.505 4.350 -0.001 0.000 0.296 31 T C 0.078 175.046 174.700 0.447 0.000 1.009 31 T CA -0.578 61.850 62.100 0.547 0.000 0.949 31 T CB 2.210 71.365 68.868 0.478 0.000 0.946 31 T HN -0.020 nan 8.240 nan 0.000 0.453 32 Q N 2.577 122.433 119.800 0.093 0.000 2.364 32 Q HA 0.204 4.544 4.340 -0.001 0.000 0.267 32 Q C -0.153 175.803 176.000 -0.074 0.000 0.999 32 Q CA 0.077 55.637 55.803 -0.405 0.000 0.886 32 Q CB 0.319 28.635 28.738 -0.704 0.000 1.243 32 Q HN 0.813 nan 8.270 nan 0.000 0.415 33 F N 2.045 121.817 119.950 -0.297 0.000 2.834 33 F HA 0.310 4.837 4.527 -0.001 0.000 0.332 33 F C -0.474 175.165 175.800 -0.268 0.000 1.056 33 F CA -0.288 57.472 58.000 -0.400 0.000 1.178 33 F CB 0.223 38.870 39.000 -0.588 0.000 1.037 33 F HN 0.212 nan 8.300 nan 0.000 0.580 34 V N 0.066 119.553 119.914 -0.712 0.000 3.159 34 V HA 0.813 4.932 4.120 -0.001 0.000 0.308 34 V C -0.901 175.031 176.094 -0.270 0.000 1.190 34 V CA -1.177 60.905 62.300 -0.363 0.000 1.037 34 V CB 1.953 33.602 31.823 -0.290 0.000 1.060 34 V HN 0.608 nan 8.190 nan 0.000 0.437 35 R N 1.277 121.719 120.500 -0.097 0.000 2.680 35 R HA 0.800 5.139 4.340 -0.001 0.000 0.269 35 R C -2.545 173.798 176.300 0.072 0.000 1.026 35 R CA -0.620 55.438 56.100 -0.070 0.000 0.889 35 R CB 2.318 32.547 30.300 -0.119 0.000 1.241 35 R HN 0.920 nan 8.270 nan 0.000 0.463 36 F N 1.856 121.757 119.950 -0.081 0.000 2.574 36 F HA 0.422 4.949 4.527 -0.001 0.000 0.313 36 F C -1.703 174.070 175.800 -0.045 0.000 1.130 36 F CA -0.560 57.426 58.000 -0.023 0.000 0.936 36 F CB 2.304 41.337 39.000 0.054 0.000 1.219 36 F HN 0.693 nan 8.300 nan 0.000 0.445 37 D N 2.807 122.854 120.400 -0.589 0.000 2.620 37 D HA 0.167 4.807 4.640 -0.001 0.000 0.252 37 D C 0.675 176.694 176.300 -0.467 0.000 1.207 37 D CA 0.040 53.838 54.000 -0.338 0.000 0.884 37 D CB 2.085 42.742 40.800 -0.239 0.000 1.262 37 D HN 0.547 nan 8.370 nan 0.000 0.552 38 S N 2.673 118.323 115.700 -0.084 0.000 2.462 38 S HA -0.202 4.268 4.470 -0.001 0.000 0.243 38 S C 0.867 175.444 174.600 -0.037 0.000 1.003 38 S CA 1.140 59.386 58.200 0.075 0.000 0.970 38 S CB 0.074 63.441 63.200 0.279 0.000 0.762 38 S HN 0.425 nan 8.310 nan 0.000 0.510 39 D N 1.842 122.191 120.400 -0.085 0.000 2.324 39 D HA 0.394 5.033 4.640 -0.001 0.000 0.212 39 D C 1.152 177.386 176.300 -0.110 0.000 0.984 39 D CA 0.781 54.740 54.000 -0.069 0.000 0.885 39 D CB -0.608 40.164 40.800 -0.047 0.000 0.996 39 D HN 0.589 nan 8.370 nan 0.000 0.505 40 A N 0.843 123.557 122.820 -0.177 0.000 2.577 40 A HA 0.299 4.619 4.320 -0.001 0.000 0.233 40 A C 1.660 179.153 177.584 -0.151 0.000 1.076 40 A CA 0.643 52.573 52.037 -0.178 0.000 0.767 40 A CB 0.231 19.087 19.000 -0.240 0.000 1.017 40 A HN 0.173 nan 8.150 nan 0.000 0.511 41 A N 1.207 123.958 122.820 -0.116 0.000 1.858 41 A HA -0.086 4.233 4.320 -0.001 0.000 0.216 41 A C 2.545 180.081 177.584 -0.080 0.000 1.190 41 A CA 2.611 54.598 52.037 -0.083 0.000 0.617 41 A CB -1.418 17.540 19.000 -0.070 0.000 0.827 41 A HN 1.845 nan 8.150 nan 0.000 0.443 42 S N -1.513 114.128 115.700 -0.098 0.000 2.359 42 S HA -0.290 4.179 4.470 -0.001 0.000 0.224 42 S C 1.240 175.823 174.600 -0.029 0.000 1.035 42 S CA 1.681 59.839 58.200 -0.070 0.000 1.018 42 S CB -0.506 62.641 63.200 -0.088 0.000 0.876 42 S HN 0.752 nan 8.310 nan 0.000 0.448 43 Q N -0.511 119.245 119.800 -0.073 0.000 2.489 43 Q HA -0.170 4.170 4.340 -0.001 0.000 0.259 43 Q C -0.956 175.234 176.000 0.317 0.000 0.934 43 Q CA 0.465 56.310 55.803 0.071 0.000 1.131 43 Q CB -0.517 28.293 28.738 0.121 0.000 1.472 43 Q HN 0.546 nan 8.270 nan 0.000 0.560 44 R N 0.136 120.754 120.500 0.197 0.000 2.832 44 R HA 0.464 4.803 4.340 -0.001 0.000 0.271 44 R C 0.017 176.552 176.300 0.393 0.000 0.996 44 R CA -1.043 55.219 56.100 0.271 0.000 0.977 44 R CB 0.663 31.022 30.300 0.099 0.000 1.168 44 R HN 0.225 nan 8.270 nan 0.000 0.482 45 M N 1.627 121.484 119.600 0.429 0.000 2.238 45 M HA 0.058 4.537 4.480 -0.001 0.000 0.350 45 M C -0.495 175.973 176.300 0.280 0.000 1.321 45 M CA 1.158 56.714 55.300 0.426 0.000 1.097 45 M CB 0.319 33.162 32.600 0.405 0.000 1.713 45 M HN 0.390 nan 8.290 nan 0.000 0.455 46 E N 5.341 125.628 120.200 0.145 0.000 2.299 46 E HA 0.572 4.922 4.350 -0.001 0.000 0.265 46 E C -2.613 173.958 176.600 -0.049 0.000 0.911 46 E CA -2.215 54.089 56.400 -0.161 0.000 0.789 46 E CB 1.122 30.726 29.700 -0.160 0.000 1.246 46 E HN 0.421 nan 8.360 nan 0.000 0.427 47 P HA 0.202 nan 4.420 nan 0.000 0.274 47 P C -0.121 177.116 177.300 -0.104 0.000 1.231 47 P CA -0.383 62.716 63.100 -0.002 0.000 0.790 47 P CB 0.742 32.391 31.700 -0.087 0.000 0.951 48 R N 0.103 120.518 120.500 -0.143 0.000 2.526 48 R HA 0.432 4.771 4.340 -0.001 0.000 0.346 48 R C -0.245 175.930 176.300 -0.208 0.000 0.926 48 R CA -0.099 55.896 56.100 -0.174 0.000 1.147 48 R CB 0.558 30.742 30.300 -0.193 0.000 1.629 48 R HN 0.493 nan 8.270 nan 0.000 0.516 49 A N 1.353 123.981 122.820 -0.320 0.000 2.365 49 A HA 0.640 4.959 4.320 -0.001 0.000 0.318 49 A C -2.125 175.181 177.584 -0.463 0.000 1.091 49 A CA -1.391 50.358 52.037 -0.482 0.000 0.763 49 A CB 1.748 20.170 19.000 -0.963 0.000 1.248 49 A HN -0.205 nan 8.150 nan 0.000 0.442 50 P HA -0.138 nan 4.420 nan 0.000 0.219 50 P C 1.282 178.570 177.300 -0.020 0.000 1.146 50 P CA 1.455 64.501 63.100 -0.090 0.000 0.808 50 P CB 0.019 31.729 31.700 0.017 0.000 0.779 51 W N -1.204 120.127 121.300 0.052 0.000 2.453 51 W HA 0.112 4.771 4.660 -0.001 0.000 0.289 51 W C 1.451 178.011 176.519 0.068 0.000 1.215 51 W CA 0.066 57.440 57.345 0.049 0.000 1.297 51 W CB -1.570 27.907 29.460 0.029 0.000 1.113 51 W HN -0.155 nan 8.180 nan 0.000 0.551 52 I N 1.950 122.426 120.570 -0.157 0.000 3.176 52 I HA -0.147 4.023 4.170 -0.001 0.000 0.275 52 I C 2.401 178.616 176.117 0.164 0.000 1.298 52 I CA 1.267 62.545 61.300 -0.035 0.000 1.445 52 I CB -0.523 37.303 38.000 -0.290 0.000 1.075 52 I HN -0.003 nan 8.210 nan 0.000 0.482 53 E N -0.097 120.179 120.200 0.127 0.000 2.106 53 E HA -0.174 4.176 4.350 -0.001 0.000 0.192 53 E C 0.830 177.575 176.600 0.242 0.000 0.984 53 E CA 0.721 57.228 56.400 0.179 0.000 0.806 53 E CB 0.165 29.896 29.700 0.051 0.000 0.750 53 E HN 0.363 nan 8.360 nan 0.000 0.458 54 Q N 0.491 120.407 119.800 0.194 0.000 2.579 54 Q HA 0.037 4.377 4.340 -0.001 0.000 0.344 54 Q C 0.251 176.364 176.000 0.188 0.000 0.997 54 Q CA 0.145 56.059 55.803 0.185 0.000 0.991 54 Q CB 1.085 29.901 28.738 0.130 0.000 1.279 54 Q HN 0.196 nan 8.270 nan 0.000 0.420 55 E N 0.683 121.020 120.200 0.229 0.000 2.033 55 E HA 0.122 4.471 4.350 -0.001 0.000 0.189 55 E C 0.456 177.142 176.600 0.143 0.000 0.979 55 E CA 1.148 57.580 56.400 0.054 0.000 0.802 55 E CB 0.251 29.709 29.700 -0.403 0.000 0.763 55 E HN 0.484 nan 8.360 nan 0.000 0.449 56 G N -1.856 107.125 108.800 0.301 0.000 2.326 56 G HA2 -0.042 3.917 3.960 -0.001 0.000 0.413 56 G HA3 -0.042 3.917 3.960 -0.001 0.000 0.413 56 G C -2.364 172.799 174.900 0.439 0.000 1.444 56 G CA -0.398 44.888 45.100 0.309 0.000 1.002 56 G HN -0.107 nan 8.290 nan 0.000 0.649 57 P HA -0.004 nan 4.420 nan 0.000 0.216 57 P C 1.611 179.077 177.300 0.277 0.000 1.153 57 P CA 1.268 64.557 63.100 0.316 0.000 0.844 57 P CB 0.212 32.032 31.700 0.201 0.000 0.787 58 E N -0.628 119.703 120.200 0.218 0.000 2.118 58 E HA -0.228 4.121 4.350 -0.001 0.000 0.195 58 E C 1.984 178.680 176.600 0.160 0.000 0.992 58 E CA 1.360 57.863 56.400 0.171 0.000 0.804 58 E CB -0.635 29.161 29.700 0.160 0.000 0.741 58 E HN 0.251 nan 8.360 nan 0.000 0.458 59 Y N -0.855 119.473 120.300 0.045 0.000 2.184 59 Y HA -0.175 4.375 4.550 -0.001 0.000 0.290 59 Y C 2.036 177.821 175.900 -0.192 0.000 1.129 59 Y CA 1.976 60.011 58.100 -0.109 0.000 1.144 59 Y CB -0.675 37.671 38.460 -0.189 0.000 0.995 59 Y HN 0.013 nan 8.280 nan 0.000 0.513 60 W N 0.819 122.265 121.300 0.243 0.000 2.402 60 W HA -0.123 4.536 4.660 -0.001 0.000 0.286 60 W C 1.884 178.410 176.519 0.012 0.000 1.221 60 W CA 0.907 58.325 57.345 0.122 0.000 1.257 60 W CB -0.111 29.457 29.460 0.181 0.000 1.120 60 W HN 0.091 nan 8.180 nan 0.000 0.551 61 D N -0.743 119.790 120.400 0.223 0.000 2.123 61 D HA -0.083 4.556 4.640 -0.001 0.000 0.200 61 D C 2.408 178.723 176.300 0.025 0.000 0.976 61 D CA 1.690 55.763 54.000 0.123 0.000 0.831 61 D CB -1.040 39.825 40.800 0.109 0.000 0.974 61 D HN 0.155 nan 8.370 nan 0.000 0.469 62 G N 1.008 109.780 108.800 -0.045 0.000 2.421 62 G HA2 -0.232 3.727 3.960 -0.001 0.000 0.216 62 G HA3 -0.232 3.727 3.960 -0.001 0.000 0.216 62 G C 1.528 176.313 174.900 -0.191 0.000 1.171 62 G CA 0.538 45.566 45.100 -0.121 0.000 0.775 62 G HN 0.140 nan 8.290 nan 0.000 0.543 63 E N 0.472 120.487 120.200 -0.308 0.000 2.047 63 E HA -0.085 4.264 4.350 -0.001 0.000 0.191 63 E C 2.809 179.323 176.600 -0.145 0.000 0.987 63 E CA 1.311 57.521 56.400 -0.316 0.000 0.799 63 E CB -0.970 28.426 29.700 -0.507 0.000 0.752 63 E HN 0.303 nan 8.360 nan 0.000 0.449 64 T N 1.581 116.132 114.554 -0.006 0.000 2.653 64 T HA -0.232 4.117 4.350 -0.001 0.000 0.268 64 T C 1.926 176.591 174.700 -0.059 0.000 1.035 64 T CA 1.787 63.910 62.100 0.039 0.000 1.154 64 T CB -0.162 68.785 68.868 0.131 0.000 0.862 64 T HN 0.167 nan 8.240 nan 0.000 0.441 65 R N 0.920 121.386 120.500 -0.057 0.000 2.070 65 R HA -0.094 4.245 4.340 -0.001 0.000 0.232 65 R C 2.445 178.684 176.300 -0.102 0.000 1.138 65 R CA 1.638 57.699 56.100 -0.065 0.000 0.936 65 R CB -0.128 30.143 30.300 -0.048 0.000 0.839 65 R HN 0.327 nan 8.270 nan 0.000 0.429 66 K N -0.157 120.167 120.400 -0.127 0.000 2.057 66 K HA -0.116 4.204 4.320 -0.001 0.000 0.207 66 K C 1.975 178.466 176.600 -0.182 0.000 1.049 66 K CA 1.386 57.602 56.287 -0.117 0.000 0.931 66 K CB -0.289 32.115 32.500 -0.161 0.000 0.714 66 K HN 0.084 nan 8.250 nan 0.000 0.440 67 V N 1.688 121.408 119.914 -0.324 0.000 2.720 67 V HA -0.229 3.891 4.120 -0.001 0.000 0.256 67 V C 1.685 177.539 176.094 -0.401 0.000 1.082 67 V CA 1.720 63.797 62.300 -0.372 0.000 1.101 67 V CB -0.225 31.346 31.823 -0.420 0.000 0.693 67 V HN 0.255 nan 8.190 nan 0.000 0.479 68 K N -0.433 119.753 120.400 -0.356 0.000 2.228 68 K HA 0.071 4.390 4.320 -0.001 0.000 0.202 68 K C 2.182 178.668 176.600 -0.191 0.000 1.051 68 K CA 1.082 57.198 56.287 -0.285 0.000 0.960 68 K CB -0.203 32.204 32.500 -0.155 0.000 0.743 68 K HN 0.550 nan 8.250 nan 0.000 0.458 69 A N 0.941 123.693 122.820 -0.114 0.000 1.854 69 A HA -0.157 4.163 4.320 -0.001 0.000 0.214 69 A C 1.642 179.171 177.584 -0.090 0.000 1.192 69 A CA 1.350 53.341 52.037 -0.077 0.000 0.611 69 A CB -0.754 18.228 19.000 -0.029 0.000 0.832 69 A HN 0.217 nan 8.150 nan 0.000 0.442 70 H N -0.064 118.869 119.070 -0.228 0.000 2.357 70 H HA -0.137 4.418 4.556 -0.001 0.000 0.296 70 H C 2.598 177.685 175.328 -0.401 0.000 1.108 70 H CA 1.683 57.607 56.048 -0.207 0.000 1.273 70 H CB -0.472 29.234 29.762 -0.094 0.000 1.367 70 H HN 0.516 nan 8.280 nan 0.000 0.498 71 S N -0.451 114.857 115.700 -0.653 0.000 2.353 71 S HA -0.236 4.233 4.470 -0.001 0.000 0.222 71 S C 2.179 176.506 174.600 -0.454 0.000 1.035 71 S CA 1.366 58.899 58.200 -1.111 0.000 1.025 71 S CB -0.071 62.689 63.200 -0.734 0.000 0.902 71 S HN 0.360 nan 8.310 nan 0.000 0.440 72 Q N 0.444 120.085 119.800 -0.265 0.000 2.002 72 Q HA -0.104 4.235 4.340 -0.001 0.000 0.204 72 Q C 2.424 178.342 176.000 -0.137 0.000 0.988 72 Q CA 2.207 57.918 55.803 -0.155 0.000 0.843 72 Q CB -1.412 27.253 28.738 -0.121 0.000 0.908 72 Q HN 0.623 nan 8.270 nan 0.000 0.420 73 T N 0.812 115.264 114.554 -0.170 0.000 2.680 73 T HA -0.200 4.149 4.350 -0.001 0.000 0.268 73 T C 1.603 176.194 174.700 -0.182 0.000 1.033 73 T CA 1.583 63.565 62.100 -0.196 0.000 1.152 73 T CB -0.316 68.381 68.868 -0.285 0.000 0.859 73 T HN 0.377 nan 8.240 nan 0.000 0.452 74 H N 0.091 119.100 119.070 -0.103 0.000 2.428 74 H HA 0.107 4.662 4.556 -0.001 0.000 0.296 74 H C 2.615 177.942 175.328 -0.002 0.000 1.062 74 H CA 1.033 57.081 56.048 0.001 0.000 1.350 74 H CB -0.041 29.758 29.762 0.061 0.000 1.403 74 H HN 0.272 nan 8.280 nan 0.000 0.533 75 R N 0.841 121.371 120.500 0.050 0.000 2.075 75 R HA -0.084 4.255 4.340 -0.001 0.000 0.232 75 R C 2.189 178.487 176.300 -0.002 0.000 1.126 75 R CA 1.010 57.130 56.100 0.032 0.000 0.963 75 R CB -0.060 30.240 30.300 0.001 0.000 0.858 75 R HN 0.020 nan 8.270 nan 0.000 0.435 76 V N 1.596 121.486 119.914 -0.040 0.000 2.295 76 V HA -0.238 3.882 4.120 -0.001 0.000 0.246 76 V C 1.713 177.752 176.094 -0.093 0.000 1.049 76 V CA 2.061 64.320 62.300 -0.068 0.000 1.024 76 V CB -0.497 31.276 31.823 -0.084 0.000 0.648 76 V HN 0.345 nan 8.190 nan 0.000 0.447 77 D N 0.025 120.372 120.400 -0.088 0.000 2.149 77 D HA -0.138 4.501 4.640 -0.001 0.000 0.198 77 D C 2.134 178.349 176.300 -0.141 0.000 0.990 77 D CA 1.110 55.037 54.000 -0.122 0.000 0.839 77 D CB -0.248 40.526 40.800 -0.043 0.000 0.948 77 D HN 0.336 nan 8.370 nan 0.000 0.460 78 L N 0.209 121.405 121.223 -0.044 0.000 2.079 78 L HA -0.114 4.226 4.340 -0.001 0.000 0.210 78 L C 2.487 179.303 176.870 -0.089 0.000 1.081 78 L CA 1.430 56.255 54.840 -0.027 0.000 0.752 78 L CB -0.594 41.504 42.059 0.064 0.000 0.896 78 L HN 0.108 nan 8.230 nan 0.000 0.433 79 G N -0.990 107.752 108.800 -0.095 0.000 2.394 79 G HA2 -0.183 3.777 3.960 -0.001 0.000 0.215 79 G HA3 -0.183 3.777 3.960 -0.001 0.000 0.215 79 G C 1.548 176.333 174.900 -0.192 0.000 1.165 79 G CA 1.032 46.068 45.100 -0.107 0.000 0.784 79 G HN 0.305 nan 8.290 nan 0.000 0.535 80 T N 1.387 115.773 114.554 -0.280 0.000 2.867 80 T HA 0.023 4.373 4.350 -0.001 0.000 0.268 80 T C 2.329 176.592 174.700 -0.727 0.000 1.057 80 T CA 0.592 62.398 62.100 -0.491 0.000 1.136 80 T CB -0.084 68.472 68.868 -0.521 0.000 0.874 80 T HN 0.133 nan 8.240 nan 0.000 0.466 81 L N 0.091 120.982 121.223 -0.555 0.000 2.240 81 L HA 0.149 4.488 4.340 -0.001 0.000 0.211 81 L C 2.839 179.605 176.870 -0.174 0.000 1.106 81 L CA 0.674 55.193 54.840 -0.536 0.000 0.793 81 L CB -0.320 41.139 42.059 -1.001 0.000 0.927 81 L HN 0.100 nan 8.230 nan 0.000 0.446 82 R N 0.094 120.502 120.500 -0.154 0.000 2.115 82 R HA -0.104 4.235 4.340 -0.001 0.000 0.230 82 R C 2.188 178.500 176.300 0.019 0.000 1.111 82 R CA 1.243 57.315 56.100 -0.047 0.000 0.976 82 R CB -0.227 30.031 30.300 -0.070 0.000 0.870 82 R HN 0.375 nan 8.270 nan 0.000 0.445 83 G N -0.534 108.237 108.800 -0.049 0.000 2.394 83 G HA2 -0.230 3.730 3.960 -0.001 0.000 0.214 83 G HA3 -0.230 3.730 3.960 -0.001 0.000 0.214 83 G C 0.879 175.850 174.900 0.118 0.000 1.176 83 G CA 0.220 45.323 45.100 0.005 0.000 0.786 83 G HN 0.245 nan 8.290 nan 0.000 0.533 84 Y N -0.049 120.230 120.300 -0.035 0.000 2.241 84 Y HA -0.082 4.467 4.550 -0.001 0.000 0.286 84 Y C 1.862 177.621 175.900 -0.235 0.000 1.166 84 Y CA 0.197 58.204 58.100 -0.154 0.000 1.203 84 Y CB -0.652 37.678 38.460 -0.217 0.000 0.977 84 Y HN 0.351 nan 8.280 nan 0.000 0.529 85 Y N -0.768 119.643 120.300 0.184 0.000 2.507 85 Y HA 0.166 4.716 4.550 -0.001 0.000 0.254 85 Y C 0.467 176.424 175.900 0.095 0.000 1.171 85 Y CA -0.536 57.655 58.100 0.151 0.000 1.238 85 Y CB -0.549 38.032 38.460 0.202 0.000 1.148 85 Y HN 0.079 nan 8.280 nan 0.000 0.525 86 N N 0.812 119.616 118.700 0.174 0.000 2.721 86 N HA -0.248 4.491 4.740 -0.001 0.000 0.249 86 N C -0.569 175.010 175.510 0.115 0.000 1.072 86 N CA 0.496 53.614 53.050 0.114 0.000 0.710 86 N CB -0.850 37.691 38.487 0.089 0.000 0.993 86 N HN 0.500 nan 8.380 nan 0.000 0.547 87 Q N 0.180 120.051 119.800 0.119 0.000 2.260 87 Q HA 0.428 4.767 4.340 -0.001 0.000 0.242 87 Q C 0.417 176.456 176.000 0.065 0.000 0.932 87 Q CA -0.539 55.317 55.803 0.088 0.000 0.891 87 Q CB 1.081 29.826 28.738 0.010 0.000 1.222 87 Q HN 0.396 nan 8.270 nan 0.000 0.453 88 S N 0.174 115.927 115.700 0.087 0.000 2.603 88 S HA 0.038 4.508 4.470 -0.001 0.000 0.268 88 S C 0.864 175.510 174.600 0.077 0.000 1.317 88 S CA -0.545 57.699 58.200 0.074 0.000 1.012 88 S CB 1.324 64.567 63.200 0.072 0.000 0.926 88 S HN 0.766 nan 8.310 nan 0.000 0.539 89 E N 1.868 122.102 120.200 0.057 0.000 2.160 89 E HA -0.087 4.263 4.350 -0.001 0.000 0.195 89 E C 1.832 178.473 176.600 0.068 0.000 0.991 89 E CA 1.731 58.162 56.400 0.052 0.000 0.810 89 E CB -0.722 29.000 29.700 0.036 0.000 0.742 89 E HN 0.832 nan 8.360 nan 0.000 0.466 90 A N 0.083 122.944 122.820 0.069 0.000 2.169 90 A HA 0.276 4.596 4.320 -0.001 0.000 0.212 90 A C 1.400 179.033 177.584 0.082 0.000 1.153 90 A CA 0.525 52.600 52.037 0.063 0.000 0.756 90 A CB -0.551 18.477 19.000 0.045 0.000 0.813 90 A HN 0.262 nan 8.150 nan 0.000 0.471 91 G N -0.096 108.786 108.800 0.138 0.000 2.406 91 G HA2 0.376 4.335 3.960 -0.001 0.000 0.251 91 G HA3 0.376 4.335 3.960 -0.001 0.000 0.251 91 G C -0.015 175.004 174.900 0.198 0.000 1.271 91 G CA 0.337 45.544 45.100 0.179 0.000 0.859 91 G HN 0.235 nan 8.290 nan 0.000 0.540 92 S N 1.621 117.321 115.700 0.000 0.000 2.410 92 S HA 0.487 4.957 4.470 -0.001 0.000 0.304 92 S C -0.458 174.044 174.600 -0.164 0.000 1.095 92 S CA -0.717 57.484 58.200 0.001 0.000 1.089 92 S CB 0.006 63.188 63.200 -0.030 0.000 0.968 92 S HN 0.642 nan 8.310 nan 0.000 0.480 93 H N 1.554 120.640 119.070 0.027 0.000 2.731 93 H HA 0.571 5.127 4.556 -0.001 0.000 0.368 93 H C -0.125 175.231 175.328 0.047 0.000 1.168 93 H CA -0.470 55.578 56.048 -0.000 0.000 1.181 93 H CB 1.805 31.593 29.762 0.043 0.000 1.743 93 H HN 0.453 nan 8.280 nan 0.000 0.547 94 T N 1.377 115.998 114.554 0.112 0.000 2.855 94 T HA 0.554 4.903 4.350 -0.001 0.000 0.281 94 T C -0.694 174.120 174.700 0.190 0.000 1.007 94 T CA -0.724 61.439 62.100 0.105 0.000 1.009 94 T CB 1.285 70.163 68.868 0.017 0.000 0.983 94 T HN 0.196 nan 8.240 nan 0.000 0.455 95 V N 2.964 122.977 119.914 0.165 0.000 2.638 95 V HA 0.464 4.584 4.120 -0.001 0.000 0.306 95 V C -0.739 175.353 176.094 -0.003 0.000 1.052 95 V CA -0.791 61.569 62.300 0.100 0.000 0.885 95 V CB 1.962 33.882 31.823 0.162 0.000 0.999 95 V HN 0.857 nan 8.190 nan 0.000 0.424 96 Q N 3.730 123.470 119.800 -0.100 0.000 2.394 96 Q HA 0.714 5.053 4.340 -0.001 0.000 0.273 96 Q C -0.861 175.102 176.000 -0.063 0.000 1.089 96 Q CA -0.811 54.976 55.803 -0.026 0.000 0.812 96 Q CB 3.330 32.089 28.738 0.036 0.000 1.353 96 Q HN 0.602 nan 8.270 nan 0.000 0.438 97 R N 2.185 122.764 120.500 0.132 0.000 2.621 97 R HA 0.558 4.897 4.340 -0.001 0.000 0.284 97 R C -1.719 174.734 176.300 0.256 0.000 0.998 97 R CA -0.565 55.681 56.100 0.242 0.000 0.895 97 R CB 1.760 32.331 30.300 0.450 0.000 1.195 97 R HN 0.618 nan 8.270 nan 0.000 0.450 98 M N 5.232 124.914 119.600 0.136 0.000 2.327 98 M HA 0.359 4.838 4.480 -0.001 0.000 0.298 98 M C -2.046 174.329 176.300 0.125 0.000 1.065 98 M CA -0.670 54.605 55.300 -0.041 0.000 0.916 98 M CB 1.805 34.311 32.600 -0.157 0.000 1.630 98 M HN 0.704 nan 8.290 nan 0.000 0.442 99 Y N 1.736 122.148 120.300 0.187 0.000 2.571 99 Y HA 0.932 5.482 4.550 -0.001 0.000 0.341 99 Y C -0.610 175.443 175.900 0.255 0.000 1.076 99 Y CA -0.673 57.600 58.100 0.288 0.000 1.029 99 Y CB 1.221 39.894 38.460 0.354 0.000 1.308 99 Y HN 0.853 nan 8.280 nan 0.000 0.461 100 G N -0.421 108.531 108.800 0.253 0.000 2.427 100 G HA2 0.537 4.497 3.960 -0.001 0.000 0.306 100 G HA3 0.537 4.497 3.960 -0.001 0.000 0.306 100 G C -1.746 172.847 174.900 -0.512 0.000 1.280 100 G CA -0.427 44.676 45.100 0.005 0.000 0.837 100 G HN 1.626 nan 8.290 nan 0.000 0.482 101 c N -0.681 117.733 118.600 -0.309 0.000 2.985 101 c HA 0.852 5.421 4.570 -0.001 0.000 0.314 101 c C -1.450 172.564 174.090 -0.125 0.000 1.215 101 c CA -1.237 54.931 56.329 -0.268 0.000 1.414 101 c CB 1.505 43.971 42.510 -0.073 0.000 1.842 101 c HN 0.699 nan 8.230 nan 0.000 0.477 102 D N 1.069 121.374 120.400 -0.160 0.000 2.269 102 D HA 0.715 5.355 4.640 -0.001 0.000 0.244 102 D C -0.147 176.043 176.300 -0.184 0.000 0.992 102 D CA -0.122 53.822 54.000 -0.092 0.000 0.894 102 D CB 2.151 42.934 40.800 -0.029 0.000 1.248 102 D HN 0.992 nan 8.370 nan 0.000 0.468 103 V N -2.011 117.842 119.914 -0.102 0.000 2.914 103 V HA 0.937 5.057 4.120 -0.001 0.000 0.314 103 V C 0.533 176.627 176.094 0.000 0.000 1.084 103 V CA -0.814 61.439 62.300 -0.077 0.000 0.963 103 V CB 1.484 33.259 31.823 -0.080 0.000 1.025 103 V HN 0.522 nan 8.190 nan 0.000 0.432 104 G N 0.951 109.778 108.800 0.044 0.000 2.508 104 G HA2 0.376 4.335 3.960 -0.001 0.000 0.278 104 G HA3 0.376 4.335 3.960 -0.001 0.000 0.278 104 G C 0.794 175.812 174.900 0.197 0.000 1.389 104 G CA 0.164 45.312 45.100 0.080 0.000 1.050 104 G HN 0.961 nan 8.290 nan 0.000 0.522 105 S N 0.224 116.024 115.700 0.167 0.000 2.442 105 S HA -0.110 4.360 4.470 -0.001 0.000 0.236 105 S C 1.793 176.540 174.600 0.244 0.000 1.007 105 S CA 1.493 59.825 58.200 0.221 0.000 0.965 105 S CB -0.163 63.105 63.200 0.113 0.000 0.773 105 S HN 0.756 nan 8.310 nan 0.000 0.504 106 D N -1.410 119.109 120.400 0.197 0.000 2.340 106 D HA -0.082 4.557 4.640 -0.001 0.000 0.220 106 D C -0.045 176.429 176.300 0.290 0.000 1.039 106 D CA -0.051 54.038 54.000 0.149 0.000 0.866 106 D CB -0.392 40.459 40.800 0.087 0.000 0.913 106 D HN 0.358 nan 8.370 nan 0.000 0.523 107 W N 0.647 121.958 121.300 0.019 0.000 2.869 107 W HA -0.234 4.425 4.660 -0.001 0.000 0.285 107 W C -0.085 176.443 176.519 0.015 0.000 1.098 107 W CA -0.321 57.028 57.345 0.007 0.000 0.571 107 W CB -2.382 27.063 29.460 -0.025 0.000 2.131 107 W HN 0.056 nan 8.180 nan 0.000 1.367 108 R N 0.221 120.848 120.500 0.211 0.000 2.457 108 R HA 0.421 4.760 4.340 -0.001 0.000 0.284 108 R C 0.456 176.841 176.300 0.143 0.000 1.024 108 R CA -1.035 55.162 56.100 0.161 0.000 1.025 108 R CB 0.364 30.746 30.300 0.136 0.000 1.063 108 R HN -0.121 nan 8.270 nan 0.000 0.493 109 F N 2.656 122.618 119.950 0.019 0.000 2.623 109 F HA -0.168 4.359 4.527 -0.001 0.000 0.381 109 F C 0.548 176.357 175.800 0.016 0.000 1.081 109 F CA 0.525 58.525 58.000 -0.000 0.000 1.293 109 F CB 0.457 39.448 39.000 -0.016 0.000 1.006 109 F HN 0.454 nan 8.300 nan 0.000 0.578 110 L N 5.648 126.344 121.223 -0.878 0.000 2.588 110 L HA 0.401 4.741 4.340 -0.001 0.000 0.194 110 L C -0.043 176.341 176.870 -0.810 0.000 1.070 110 L CA 0.682 55.180 54.840 -0.570 0.000 0.852 110 L CB -0.117 41.775 42.059 -0.279 0.000 1.199 110 L HN 0.776 nan 8.230 nan 0.000 0.486 111 R N -1.277 118.583 120.500 -1.068 0.000 2.687 111 R HA 0.605 4.944 4.340 -0.001 0.000 0.265 111 R C -1.183 174.907 176.300 -0.349 0.000 1.048 111 R CA -0.417 55.356 56.100 -0.544 0.000 0.884 111 R CB 0.491 30.733 30.300 -0.096 0.000 1.258 111 R HN 0.079 nan 8.270 nan 0.000 0.469 112 G N 0.838 109.669 108.800 0.053 0.000 2.630 112 G HA2 0.780 4.739 3.960 -0.001 0.000 0.296 112 G HA3 0.780 4.739 3.960 -0.001 0.000 0.296 112 G C -1.717 173.218 174.900 0.059 0.000 1.285 112 G CA -0.919 44.152 45.100 -0.049 0.000 0.958 112 G HN 0.621 nan 8.290 nan 0.000 0.479 113 Y N -1.723 118.704 120.300 0.210 0.000 2.624 113 Y HA 0.733 5.283 4.550 -0.001 0.000 0.334 113 Y C -1.061 175.044 175.900 0.342 0.000 1.155 113 Y CA -1.475 56.755 58.100 0.216 0.000 1.046 113 Y CB 1.884 40.438 38.460 0.158 0.000 1.316 113 Y HN 0.709 nan 8.280 nan 0.000 0.457 114 H N 2.270 121.592 119.070 0.420 0.000 3.277 114 H HA 0.350 4.905 4.556 -0.001 0.000 0.329 114 H C -1.849 173.764 175.328 0.476 0.000 1.034 114 H CA -0.454 55.868 56.048 0.457 0.000 1.530 114 H CB 1.507 31.488 29.762 0.364 0.000 1.837 114 H HN 0.835 nan 8.280 nan 0.000 0.493 115 Q N 4.198 124.169 119.800 0.284 0.000 2.337 115 Q HA 0.248 4.587 4.340 -0.001 0.000 0.266 115 Q C -1.401 174.818 176.000 0.366 0.000 1.023 115 Q CA -0.760 55.254 55.803 0.351 0.000 0.829 115 Q CB 2.985 31.870 28.738 0.245 0.000 1.306 115 Q HN 0.663 nan 8.270 nan 0.000 0.449 116 Y N 0.418 120.939 120.300 0.368 0.000 2.386 116 Y HA 0.635 5.184 4.550 -0.001 0.000 0.334 116 Y C -1.433 174.709 175.900 0.403 0.000 1.002 116 Y CA -0.585 57.758 58.100 0.405 0.000 1.068 116 Y CB 1.595 40.400 38.460 0.575 0.000 1.203 116 Y HN 0.690 nan 8.280 nan 0.000 0.443 117 A N 4.689 127.563 122.820 0.089 0.000 2.380 117 A HA 0.677 4.997 4.320 -0.001 0.000 0.315 117 A C -2.521 175.157 177.584 0.156 0.000 1.101 117 A CA -0.588 51.577 52.037 0.214 0.000 0.771 117 A CB 1.171 20.259 19.000 0.148 0.000 1.287 117 A HN 0.671 nan 8.150 nan 0.000 0.436 118 Y N 0.991 121.363 120.300 0.120 0.000 2.350 118 Y HA 0.455 5.004 4.550 -0.001 0.000 0.338 118 Y C -0.388 175.523 175.900 0.018 0.000 0.961 118 Y CA -1.028 57.084 58.100 0.020 0.000 1.100 118 Y CB 1.169 39.618 38.460 -0.019 0.000 1.179 118 Y HN 0.893 nan 8.280 nan 0.000 0.454 119 D N 4.272 124.485 120.400 -0.312 0.000 2.705 119 D HA -0.151 4.488 4.640 -0.001 0.000 0.240 119 D C 1.003 177.231 176.300 -0.120 0.000 1.137 119 D CA 1.755 55.568 54.000 -0.311 0.000 0.677 119 D CB -1.156 39.355 40.800 -0.482 0.000 1.049 119 D HN 1.211 nan 8.370 nan 0.000 0.427 120 G N 0.499 109.273 108.800 -0.043 0.000 2.321 120 G HA2 -0.347 3.613 3.960 -0.001 0.000 0.287 120 G HA3 -0.347 3.613 3.960 -0.001 0.000 0.287 120 G C 0.245 175.160 174.900 0.024 0.000 1.018 120 G CA 1.310 46.408 45.100 -0.004 0.000 0.855 120 G HN 0.773 nan 8.290 nan 0.000 0.507 121 K N -0.338 120.098 120.400 0.061 0.000 2.527 121 K HA 0.406 4.725 4.320 -0.001 0.000 0.260 121 K C -1.149 175.562 176.600 0.185 0.000 0.937 121 K CA -0.986 55.361 56.287 0.099 0.000 0.826 121 K CB 1.335 33.878 32.500 0.072 0.000 1.359 121 K HN -0.115 nan 8.250 nan 0.000 0.434 122 D N 2.862 123.372 120.400 0.185 0.000 2.586 122 D HA -0.065 4.574 4.640 -0.001 0.000 0.234 122 D C 0.001 176.504 176.300 0.339 0.000 1.132 122 D CA 0.670 54.815 54.000 0.241 0.000 0.860 122 D CB 0.278 41.185 40.800 0.179 0.000 1.159 122 D HN 0.525 nan 8.370 nan 0.000 0.490 123 Y N 3.268 123.751 120.300 0.305 0.000 2.569 123 Y HA 0.376 4.925 4.550 -0.001 0.000 0.278 123 Y C 0.171 176.231 175.900 0.268 0.000 1.130 123 Y CA 0.039 58.344 58.100 0.342 0.000 1.280 123 Y CB 0.709 39.478 38.460 0.515 0.000 1.379 123 Y HN 0.429 nan 8.280 nan 0.000 0.508 124 I N 0.630 121.399 120.570 0.331 0.000 2.842 124 I HA 0.645 4.815 4.170 -0.001 0.000 0.297 124 I C -1.983 174.438 176.117 0.506 0.000 1.380 124 I CA -0.907 60.518 61.300 0.209 0.000 1.018 124 I CB 2.022 39.983 38.000 -0.065 0.000 1.311 124 I HN 0.171 nan 8.210 nan 0.000 0.439 125 A N 5.896 129.024 122.820 0.514 0.000 2.549 125 A HA 0.668 4.987 4.320 -0.001 0.000 0.297 125 A C -1.864 176.057 177.584 0.562 0.000 1.061 125 A CA -0.541 51.844 52.037 0.579 0.000 0.690 125 A CB 1.669 20.898 19.000 0.382 0.000 1.287 125 A HN 0.663 nan 8.150 nan 0.000 0.402 126 L N 1.644 123.121 121.223 0.424 0.000 2.410 126 L HA 0.332 4.671 4.340 -0.001 0.000 0.273 126 L C 0.516 177.390 176.870 0.008 0.000 1.152 126 L CA 0.476 55.264 54.840 -0.086 0.000 0.855 126 L CB 0.037 41.947 42.059 -0.248 0.000 1.129 126 L HN 0.713 nan 8.230 nan 0.000 0.463 127 K N 3.114 123.470 120.400 -0.074 0.000 2.149 127 K HA 0.020 4.339 4.320 -0.001 0.000 0.245 127 K C 0.831 177.432 176.600 0.001 0.000 1.024 127 K CA -0.027 56.258 56.287 -0.004 0.000 0.899 127 K CB 0.496 32.989 32.500 -0.011 0.000 1.038 127 K HN 0.713 nan 8.250 nan 0.000 0.496 128 E N 1.037 121.260 120.200 0.038 0.000 2.338 128 E HA -0.191 4.158 4.350 -0.001 0.000 0.197 128 E C 0.675 177.307 176.600 0.055 0.000 1.007 128 E CA 1.367 57.806 56.400 0.065 0.000 0.849 128 E CB 0.165 29.905 29.700 0.066 0.000 0.774 128 E HN 0.542 nan 8.360 nan 0.000 0.506 129 D N -0.053 120.356 120.400 0.015 0.000 2.349 129 D HA -0.120 4.519 4.640 -0.001 0.000 0.215 129 D C 1.106 177.388 176.300 -0.030 0.000 1.016 129 D CA 0.194 54.198 54.000 0.007 0.000 0.870 129 D CB -0.257 40.541 40.800 -0.004 0.000 0.917 129 D HN 0.352 nan 8.370 nan 0.000 0.524 130 L N -1.408 119.770 121.223 -0.076 0.000 4.291 130 L HA -0.286 4.053 4.340 -0.001 0.000 0.413 130 L C 1.277 178.032 176.870 -0.191 0.000 1.162 130 L CA 0.602 55.359 54.840 -0.138 0.000 0.961 130 L CB -1.609 40.414 42.059 -0.060 0.000 2.095 130 L HN 0.152 nan 8.230 nan 0.000 0.838 131 R N -0.845 119.543 120.500 -0.187 0.000 2.383 131 R HA 0.227 4.567 4.340 -0.001 0.000 0.205 131 R C 0.927 177.110 176.300 -0.195 0.000 0.875 131 R CA 0.852 56.865 56.100 -0.145 0.000 1.039 131 R CB 0.855 31.121 30.300 -0.056 0.000 1.267 131 R HN 0.477 nan 8.270 nan 0.000 0.635 132 S N -0.745 114.805 115.700 -0.250 0.000 2.715 132 S HA 0.594 5.063 4.470 -0.001 0.000 0.307 132 S C -1.103 173.276 174.600 -0.367 0.000 1.119 132 S CA -0.924 57.164 58.200 -0.186 0.000 0.937 132 S CB 1.363 64.557 63.200 -0.011 0.000 1.150 132 S HN 0.165 nan 8.310 nan 0.000 0.521 133 W N -0.393 120.944 121.300 0.062 0.000 2.850 133 W HA 0.643 5.302 4.660 -0.001 0.000 0.349 133 W C -0.664 175.877 176.519 0.037 0.000 1.133 133 W CA -0.713 56.678 57.345 0.076 0.000 1.117 133 W CB 1.549 31.064 29.460 0.092 0.000 1.442 133 W HN 0.557 nan 8.180 nan 0.000 0.575 134 T N 1.992 116.731 114.554 0.308 0.000 3.068 134 T HA 0.530 4.880 4.350 -0.001 0.000 0.364 134 T C -0.470 174.291 174.700 0.101 0.000 1.161 134 T CA -0.509 61.686 62.100 0.158 0.000 1.155 134 T CB 0.308 69.255 68.868 0.133 0.000 1.060 134 T HN 0.524 nan 8.240 nan 0.000 0.513 135 A N 2.203 125.019 122.820 -0.007 0.000 2.350 135 A HA 0.690 5.010 4.320 -0.001 0.000 0.293 135 A C 1.646 179.161 177.584 -0.114 0.000 1.231 135 A CA -0.185 51.763 52.037 -0.148 0.000 0.883 135 A CB -0.076 18.752 19.000 -0.286 0.000 1.133 135 A HN 0.951 nan 8.150 nan 0.000 0.533 136 A N 2.957 125.725 122.820 -0.086 0.000 1.903 136 A HA -0.070 4.250 4.320 -0.001 0.000 0.219 136 A C 0.973 178.547 177.584 -0.015 0.000 1.191 136 A CA 2.333 54.365 52.037 -0.008 0.000 0.638 136 A CB -0.542 18.494 19.000 0.059 0.000 0.823 136 A HN 0.927 nan 8.150 nan 0.000 0.451 137 D N -5.095 115.271 120.400 -0.057 0.000 2.837 137 D HA 0.426 5.065 4.640 -0.001 0.000 0.294 137 D C 0.481 176.714 176.300 -0.111 0.000 1.158 137 D CA -0.419 53.561 54.000 -0.034 0.000 1.073 137 D CB -0.072 40.765 40.800 0.062 0.000 1.419 137 D HN -0.097 nan 8.370 nan 0.000 0.584 138 M N 0.102 119.644 119.600 -0.096 0.000 2.175 138 M HA 0.172 4.651 4.480 -0.001 0.000 0.264 138 M C 1.804 177.960 176.300 -0.241 0.000 1.063 138 M CA 2.034 57.247 55.300 -0.145 0.000 1.119 138 M CB -0.688 31.848 32.600 -0.106 0.000 1.377 138 M HN 0.588 nan 8.290 nan 0.000 0.415 139 A N -0.440 122.213 122.820 -0.278 0.000 1.902 139 A HA 0.022 4.341 4.320 -0.001 0.000 0.217 139 A C 2.252 179.603 177.584 -0.387 0.000 1.181 139 A CA 1.794 53.579 52.037 -0.421 0.000 0.623 139 A CB -1.329 17.279 19.000 -0.654 0.000 0.818 139 A HN 0.563 nan 8.150 nan 0.000 0.443 140 A N -1.260 121.356 122.820 -0.340 0.000 2.172 140 A HA -0.084 4.235 4.320 -0.001 0.000 0.216 140 A C 1.971 179.220 177.584 -0.559 0.000 1.154 140 A CA 1.330 52.974 52.037 -0.654 0.000 0.701 140 A CB -0.339 18.096 19.000 -0.941 0.000 0.789 140 A HN 0.497 nan 8.150 nan 0.000 0.465 141 Q N -0.441 119.083 119.800 -0.460 0.000 2.079 141 Q HA -0.109 4.230 4.340 -0.001 0.000 0.200 141 Q C 2.079 177.721 176.000 -0.596 0.000 0.974 141 Q CA 2.044 57.534 55.803 -0.522 0.000 0.840 141 Q CB -1.116 27.402 28.738 -0.367 0.000 0.898 141 Q HN 0.642 nan 8.270 nan 0.000 0.430 142 T N 0.849 115.125 114.554 -0.463 0.000 2.788 142 T HA -0.104 4.246 4.350 -0.001 0.000 0.268 142 T C 1.835 176.296 174.700 -0.397 0.000 1.044 142 T CA 1.769 63.645 62.100 -0.373 0.000 1.139 142 T CB -0.236 68.273 68.868 -0.598 0.000 0.867 142 T HN 0.338 nan 8.240 nan 0.000 0.454 143 T N 1.556 115.802 114.554 -0.513 0.000 2.812 143 T HA -0.026 4.323 4.350 -0.001 0.000 0.264 143 T C 1.937 176.065 174.700 -0.953 0.000 1.042 143 T CA 1.006 62.652 62.100 -0.756 0.000 1.140 143 T CB -0.128 68.245 68.868 -0.825 0.000 0.870 143 T HN 0.383 nan 8.240 nan 0.000 0.445 144 K N 0.478 120.415 120.400 -0.771 0.000 2.020 144 K HA -0.229 4.091 4.320 -0.001 0.000 0.212 144 K C 2.124 178.478 176.600 -0.410 0.000 1.050 144 K CA 1.890 57.805 56.287 -0.619 0.000 0.929 144 K CB -0.259 31.934 32.500 -0.511 0.000 0.714 144 K HN 0.557 nan 8.250 nan 0.000 0.443 145 H N -0.298 118.610 119.070 -0.271 0.000 2.352 145 H HA -0.101 4.455 4.556 -0.001 0.000 0.299 145 H C 2.241 177.465 175.328 -0.173 0.000 1.097 145 H CA 1.655 57.595 56.048 -0.181 0.000 1.311 145 H CB 0.112 29.773 29.762 -0.169 0.000 1.377 145 H HN 0.192 nan 8.280 nan 0.000 0.504 146 K N 0.143 120.466 120.400 -0.128 0.000 2.002 146 K HA -0.182 4.138 4.320 -0.001 0.000 0.209 146 K C 1.662 178.266 176.600 0.005 0.000 1.048 146 K CA 1.525 57.751 56.287 -0.103 0.000 0.930 146 K CB -0.024 32.361 32.500 -0.193 0.000 0.714 146 K HN 0.309 nan 8.250 nan 0.000 0.438 147 W N 1.558 122.695 121.300 -0.271 0.000 2.402 147 W HA -0.051 4.608 4.660 -0.001 0.000 0.286 147 W C 1.781 178.211 176.519 -0.148 0.000 1.221 147 W CA 0.538 57.701 57.345 -0.303 0.000 1.257 147 W CB -0.708 28.343 29.460 -0.682 0.000 1.120 147 W HN 0.286 nan 8.180 nan 0.000 0.551 148 E N 0.128 120.381 120.200 0.088 0.000 2.051 148 E HA -0.146 4.204 4.350 -0.001 0.000 0.192 148 E C 2.327 178.881 176.600 -0.076 0.000 0.991 148 E CA 1.554 58.010 56.400 0.093 0.000 0.799 148 E CB -0.410 29.349 29.700 0.098 0.000 0.748 148 E HN 0.101 nan 8.360 nan 0.000 0.449 149 A N 0.872 123.651 122.820 -0.069 0.000 2.067 149 A HA 0.013 4.333 4.320 -0.001 0.000 0.219 149 A C 2.058 179.534 177.584 -0.180 0.000 1.158 149 A CA 1.407 53.366 52.037 -0.130 0.000 0.661 149 A CB -0.124 18.843 19.000 -0.053 0.000 0.801 149 A HN 0.242 nan 8.150 nan 0.000 0.452 150 A N -1.691 121.077 122.820 -0.087 0.000 2.465 150 A HA 0.341 4.660 4.320 -0.001 0.000 0.255 150 A C 0.445 178.077 177.584 0.081 0.000 1.274 150 A CA 0.014 52.058 52.037 0.011 0.000 0.920 150 A CB -0.536 18.493 19.000 0.049 0.000 1.033 150 A HN 0.556 nan 8.150 nan 0.000 0.516 151 H N -1.185 117.934 119.070 0.082 0.000 2.655 151 H HA -0.148 4.407 4.556 -0.001 0.000 0.313 151 H C 1.196 176.562 175.328 0.064 0.000 1.141 151 H CA 0.654 56.749 56.048 0.079 0.000 1.138 151 H CB -1.945 27.839 29.762 0.038 0.000 1.446 151 H HN 0.310 nan 8.280 nan 0.000 0.415 152 V N -0.138 119.866 119.914 0.150 0.000 2.490 152 V HA -0.246 3.873 4.120 -0.001 0.000 0.250 152 V C 2.580 178.748 176.094 0.124 0.000 1.061 152 V CA 1.986 64.310 62.300 0.040 0.000 1.064 152 V CB -0.470 31.253 31.823 -0.167 0.000 0.670 152 V HN 0.718 nan 8.190 nan 0.000 0.461 153 A N -0.473 122.503 122.820 0.261 0.000 1.968 153 A HA -0.163 4.156 4.320 -0.001 0.000 0.217 153 A C 2.126 179.701 177.584 -0.014 0.000 1.169 153 A CA 1.554 53.628 52.037 0.061 0.000 0.638 153 A CB -0.323 18.637 19.000 -0.067 0.000 0.812 153 A HN 0.520 nan 8.150 nan 0.000 0.446 154 E N 0.363 120.589 120.200 0.043 0.000 2.028 154 E HA -0.194 4.155 4.350 -0.001 0.000 0.191 154 E C 2.348 178.940 176.600 -0.013 0.000 0.988 154 E CA 1.697 58.104 56.400 0.012 0.000 0.799 154 E CB -0.265 29.457 29.700 0.037 0.000 0.755 154 E HN 0.850 nan 8.360 nan 0.000 0.447 155 Q N 0.008 119.802 119.800 -0.010 0.000 2.297 155 Q HA -0.062 4.278 4.340 -0.001 0.000 0.204 155 Q C 2.149 178.131 176.000 -0.030 0.000 0.962 155 Q CA 0.732 56.518 55.803 -0.027 0.000 0.879 155 Q CB -0.117 28.594 28.738 -0.046 0.000 0.947 155 Q HN 0.280 nan 8.270 nan 0.000 0.462 156 L N 0.745 121.937 121.223 -0.051 0.000 2.095 156 L HA -0.077 4.262 4.340 -0.001 0.000 0.204 156 L C 2.824 179.698 176.870 0.007 0.000 1.080 156 L CA 1.034 55.844 54.840 -0.050 0.000 0.759 156 L CB -0.158 41.833 42.059 -0.114 0.000 0.914 156 L HN 0.220 nan 8.230 nan 0.000 0.439 157 R N -0.035 120.440 120.500 -0.042 0.000 2.120 157 R HA -0.178 4.162 4.340 -0.001 0.000 0.234 157 R C 2.172 178.428 176.300 -0.074 0.000 1.123 157 R CA 1.393 57.453 56.100 -0.067 0.000 0.975 157 R CB -0.185 30.060 30.300 -0.091 0.000 0.866 157 R HN 0.393 nan 8.270 nan 0.000 0.446 158 A N 0.090 122.890 122.820 -0.033 0.000 1.902 158 A HA -0.222 4.098 4.320 -0.001 0.000 0.217 158 A C 2.011 179.608 177.584 0.021 0.000 1.181 158 A CA 1.401 53.425 52.037 -0.023 0.000 0.623 158 A CB -0.871 18.128 19.000 -0.002 0.000 0.818 158 A HN 0.646 nan 8.150 nan 0.000 0.443 159 Y N 0.549 120.815 120.300 -0.056 0.000 2.163 159 Y HA -0.079 4.470 4.550 -0.001 0.000 0.288 159 Y C 1.815 177.724 175.900 0.015 0.000 1.136 159 Y CA 1.833 59.923 58.100 -0.018 0.000 1.147 159 Y CB -0.349 38.086 38.460 -0.042 0.000 0.987 159 Y HN 0.175 nan 8.280 nan 0.000 0.509 160 L N 0.069 121.210 121.223 -0.136 0.000 2.201 160 L HA -0.106 4.233 4.340 -0.001 0.000 0.212 160 L C 1.960 178.773 176.870 -0.095 0.000 1.105 160 L CA 1.463 56.200 54.840 -0.171 0.000 0.775 160 L CB -0.364 41.722 42.059 0.045 0.000 0.913 160 L HN 0.254 nan 8.230 nan 0.000 0.440 161 E N -0.680 119.369 120.200 -0.252 0.000 2.452 161 E HA 0.052 4.401 4.350 -0.001 0.000 0.197 161 E C 1.638 178.103 176.600 -0.225 0.000 1.022 161 E CA 0.401 56.506 56.400 -0.491 0.000 0.890 161 E CB 0.431 29.699 29.700 -0.720 0.000 0.918 161 E HN 0.487 nan 8.360 nan 0.000 0.496 162 G N 0.058 108.774 108.800 -0.140 0.000 2.487 162 G HA2 -0.071 3.888 3.960 -0.001 0.000 0.212 162 G HA3 -0.071 3.888 3.960 -0.001 0.000 0.212 162 G C 1.312 176.199 174.900 -0.023 0.000 1.988 162 G CA 0.283 45.347 45.100 -0.061 0.000 0.724 162 G HN 0.013 nan 8.290 nan 0.000 0.755 163 T N 0.563 115.129 114.554 0.019 0.000 2.699 163 T HA -0.238 4.112 4.350 -0.001 0.000 0.268 163 T C 2.273 177.031 174.700 0.097 0.000 1.036 163 T CA 1.610 63.808 62.100 0.163 0.000 1.147 163 T CB -0.579 68.453 68.868 0.274 0.000 0.862 163 T HN 0.353 nan 8.240 nan 0.000 0.446 164 c N 1.643 120.061 118.600 -0.304 0.000 2.455 164 c HA -0.084 4.486 4.570 -0.001 0.000 0.281 164 c C 2.917 176.991 174.090 -0.027 0.000 1.237 164 c CA 1.239 57.398 56.329 -0.284 0.000 1.726 164 c CB -1.240 40.937 42.510 -0.556 0.000 2.068 164 c HN 0.542 nan 8.230 nan 0.000 0.466 165 V N -0.279 119.622 119.914 -0.022 0.000 2.515 165 V HA -0.139 3.980 4.120 -0.001 0.000 0.250 165 V C 2.086 178.152 176.094 -0.046 0.000 1.058 165 V CA 2.373 64.674 62.300 0.001 0.000 1.064 165 V CB -1.248 30.634 31.823 0.098 0.000 0.675 165 V HN 0.633 nan 8.190 nan 0.000 0.461 166 E N -0.626 119.558 120.200 -0.026 0.000 2.204 166 E HA -0.141 4.208 4.350 -0.001 0.000 0.194 166 E C 1.809 178.259 176.600 -0.250 0.000 0.989 166 E CA 1.619 57.957 56.400 -0.105 0.000 0.824 166 E CB -0.195 29.459 29.700 -0.077 0.000 0.756 166 E HN 0.789 nan 8.360 nan 0.000 0.477 167 W N 0.201 121.366 121.300 -0.226 0.000 2.539 167 W HA 0.052 4.712 4.660 -0.001 0.000 0.281 167 W C 1.977 178.093 176.519 -0.672 0.000 1.220 167 W CA -0.177 56.906 57.345 -0.436 0.000 1.332 167 W CB -0.292 28.983 29.460 -0.309 0.000 1.095 167 W HN 0.064 nan 8.180 nan 0.000 0.571 168 L N 1.403 122.535 121.223 -0.150 0.000 1.997 168 L HA -0.247 4.093 4.340 -0.001 0.000 0.216 168 L C 2.298 178.940 176.870 -0.381 0.000 1.074 168 L CA 2.034 56.770 54.840 -0.173 0.000 0.763 168 L CB -0.924 41.057 42.059 -0.129 0.000 0.890 168 L HN -0.044 nan 8.230 nan 0.000 0.434 169 R N -0.902 119.341 120.500 -0.428 0.000 2.091 169 R HA -0.219 4.120 4.340 -0.001 0.000 0.238 169 R C 2.455 178.537 176.300 -0.364 0.000 1.136 169 R CA 1.829 57.616 56.100 -0.522 0.000 0.959 169 R CB -0.476 29.679 30.300 -0.242 0.000 0.856 169 R HN 0.430 nan 8.270 nan 0.000 0.437 170 R N 0.099 120.356 120.500 -0.404 0.000 2.083 170 R HA -0.200 4.140 4.340 -0.001 0.000 0.237 170 R C 1.958 178.121 176.300 -0.229 0.000 1.137 170 R CA 1.789 57.655 56.100 -0.389 0.000 0.951 170 R CB -0.309 29.567 30.300 -0.706 0.000 0.851 170 R HN 0.194 nan 8.270 nan 0.000 0.434 171 Y N 0.802 120.994 120.300 -0.179 0.000 2.224 171 Y HA -0.138 4.411 4.550 -0.001 0.000 0.289 171 Y C 2.123 177.682 175.900 -0.569 0.000 1.146 171 Y CA 0.813 58.725 58.100 -0.312 0.000 1.182 171 Y CB -0.642 37.622 38.460 -0.325 0.000 0.983 171 Y HN 0.068 nan 8.280 nan 0.000 0.524 172 L N -0.288 120.724 121.223 -0.353 0.000 2.265 172 L HA -0.208 4.132 4.340 -0.001 0.000 0.215 172 L C 1.934 178.689 176.870 -0.191 0.000 1.117 172 L CA 1.426 56.028 54.840 -0.398 0.000 0.782 172 L CB -0.344 41.320 42.059 -0.658 0.000 0.914 172 L HN 0.285 nan 8.230 nan 0.000 0.441 173 E N -0.755 119.380 120.200 -0.109 0.000 2.127 173 E HA -0.069 4.280 4.350 -0.001 0.000 0.191 173 E C 1.800 178.359 176.600 -0.068 0.000 0.964 173 E CA 0.299 56.686 56.400 -0.023 0.000 0.832 173 E CB 0.039 29.753 29.700 0.024 0.000 0.790 173 E HN 0.361 nan 8.360 nan 0.000 0.465 174 N N 0.531 119.189 118.700 -0.070 0.000 2.272 174 N HA -0.083 4.656 4.740 -0.001 0.000 0.185 174 N C 1.030 176.536 175.510 -0.007 0.000 1.014 174 N CA 1.335 54.401 53.050 0.027 0.000 0.870 174 N CB 0.010 38.611 38.487 0.190 0.000 0.975 174 N HN 0.167 nan 8.380 nan 0.000 0.433 175 G N 0.463 109.050 108.800 -0.355 0.000 4.716 175 G HA2 0.085 4.045 3.960 -0.001 0.000 0.282 175 G HA3 0.085 4.045 3.960 -0.001 0.000 0.282 175 G C 0.883 175.535 174.900 -0.412 0.000 1.173 175 G CA -0.407 44.379 45.100 -0.523 0.000 0.913 175 G HN 0.259 nan 8.290 nan 0.000 0.566 176 K N -0.219 120.061 120.400 -0.201 0.000 2.360 176 K HA -0.047 4.272 4.320 -0.001 0.000 0.201 176 K C 1.445 178.011 176.600 -0.057 0.000 1.046 176 K CA 1.176 57.399 56.287 -0.107 0.000 0.945 176 K CB 0.303 32.783 32.500 -0.033 0.000 0.750 176 K HN 0.401 nan 8.250 nan 0.000 0.464 177 E N 0.855 121.025 120.200 -0.049 0.000 2.170 177 E HA -0.066 4.283 4.350 -0.001 0.000 0.191 177 E C 0.988 177.582 176.600 -0.011 0.000 0.981 177 E CA 1.136 57.533 56.400 -0.006 0.000 0.830 177 E CB 0.282 29.993 29.700 0.019 0.000 0.775 177 E HN 0.432 nan 8.360 nan 0.000 0.470 178 T N 0.453 114.979 114.554 -0.047 0.000 2.939 178 T HA 0.081 4.430 4.350 -0.001 0.000 0.254 178 T C 1.763 176.413 174.700 -0.084 0.000 1.041 178 T CA 0.380 62.454 62.100 -0.043 0.000 1.142 178 T CB 0.130 69.046 68.868 0.079 0.000 0.874 178 T HN 0.096 nan 8.240 nan 0.000 0.452 179 L N 0.469 121.622 121.223 -0.117 0.000 2.513 179 L HA 0.228 4.567 4.340 -0.001 0.000 0.222 179 L C 1.597 178.537 176.870 0.116 0.000 1.096 179 L CA 0.549 55.374 54.840 -0.025 0.000 0.857 179 L CB -0.048 41.871 42.059 -0.233 0.000 1.026 179 L HN 0.170 nan 8.230 nan 0.000 0.469 180 Q N 1.017 120.863 119.800 0.075 0.000 2.268 180 Q HA 0.182 4.522 4.340 -0.001 0.000 0.289 180 Q C -0.035 176.057 176.000 0.153 0.000 0.893 180 Q CA -0.102 55.791 55.803 0.149 0.000 1.057 180 Q CB 0.751 29.551 28.738 0.103 0.000 1.173 180 Q HN 0.278 nan 8.270 nan 0.000 0.449 181 R N 0.999 121.606 120.500 0.179 0.000 2.711 181 R HA 0.487 4.826 4.340 -0.001 0.000 0.284 181 R C -1.037 175.448 176.300 0.308 0.000 0.968 181 R CA -0.161 56.047 56.100 0.179 0.000 0.924 181 R CB 1.650 32.010 30.300 0.100 0.000 1.162 181 R HN 0.040 nan 8.270 nan 0.000 0.465 182 T N 0.021 114.741 114.554 0.277 0.000 2.890 182 T HA 0.293 4.642 4.350 -0.001 0.000 0.295 182 T C -1.112 173.781 174.700 0.322 0.000 0.993 182 T CA -1.037 61.280 62.100 0.361 0.000 0.979 182 T CB 1.404 70.437 68.868 0.276 0.000 0.967 182 T HN 0.450 nan 8.240 nan 0.000 0.441 183 D N 3.138 123.768 120.400 0.383 0.000 2.339 183 D HA 0.495 5.134 4.640 -0.001 0.000 0.241 183 D C 0.569 177.030 176.300 0.268 0.000 1.183 183 D CA -0.135 54.034 54.000 0.281 0.000 0.859 183 D CB 1.177 42.127 40.800 0.251 0.000 1.067 183 D HN 0.907 nan 8.370 nan 0.000 0.484 184 A N 4.195 127.136 122.820 0.202 0.000 2.462 184 A HA 0.377 4.696 4.320 -0.001 0.000 0.243 184 A C -2.157 175.464 177.584 0.061 0.000 1.076 184 A CA -0.966 51.146 52.037 0.126 0.000 0.773 184 A CB -0.113 18.969 19.000 0.137 0.000 1.010 184 A HN 0.290 nan 8.150 nan 0.000 0.493 185 P HA 0.171 nan 4.420 nan 0.000 0.266 185 P C -0.876 176.501 177.300 0.128 0.000 1.195 185 P CA 0.104 63.251 63.100 0.078 0.000 0.768 185 P CB 0.310 31.924 31.700 -0.142 0.000 0.838 186 K N 1.696 122.214 120.400 0.197 0.000 2.263 186 K HA 0.365 4.684 4.320 -0.001 0.000 0.282 186 K C 0.330 177.074 176.600 0.240 0.000 1.089 186 K CA -0.197 56.196 56.287 0.177 0.000 0.907 186 K CB -0.228 32.363 32.500 0.151 0.000 1.148 186 K HN 0.438 nan 8.250 nan 0.000 0.470 187 T N 0.586 115.263 114.554 0.204 0.000 2.925 187 T HA 0.630 4.980 4.350 -0.001 0.000 0.285 187 T C -0.252 174.637 174.700 0.315 0.000 1.021 187 T CA -0.759 61.480 62.100 0.231 0.000 1.042 187 T CB 1.179 70.118 68.868 0.119 0.000 1.037 187 T HN 0.746 nan 8.240 nan 0.000 0.481 188 H N 0.200 119.400 119.070 0.218 0.000 2.902 188 H HA 0.478 5.034 4.556 -0.001 0.000 0.297 188 H C -1.914 173.615 175.328 0.334 0.000 1.406 188 H CA -1.340 54.834 56.048 0.210 0.000 1.134 188 H CB 1.131 30.977 29.762 0.140 0.000 1.833 188 H HN 0.632 nan 8.280 nan 0.000 0.527 189 M N 1.866 121.703 119.600 0.395 0.000 2.465 189 M HA 0.349 4.828 4.480 -0.001 0.000 0.316 189 M C -0.325 176.334 176.300 0.599 0.000 1.121 189 M CA -0.666 54.916 55.300 0.470 0.000 0.934 189 M CB 2.483 35.436 32.600 0.588 0.000 1.692 189 M HN 0.873 nan 8.290 nan 0.000 0.444 190 T N -2.046 112.807 114.554 0.499 0.000 2.940 190 T HA 0.547 4.896 4.350 -0.001 0.000 0.288 190 T C -0.880 173.936 174.700 0.193 0.000 1.045 190 T CA -0.573 61.790 62.100 0.439 0.000 1.018 190 T CB 2.052 71.197 68.868 0.461 0.000 1.151 190 T HN 0.789 nan 8.240 nan 0.000 0.529 191 H N 1.265 120.313 119.070 -0.037 0.000 3.221 191 H HA 0.285 4.840 4.556 -0.001 0.000 0.324 191 H C -1.361 173.882 175.328 -0.142 0.000 1.212 191 H CA -0.342 55.489 56.048 -0.362 0.000 1.624 191 H CB 0.443 29.462 29.762 -1.238 0.000 1.899 191 H HN 0.777 nan 8.280 nan 0.000 0.538 192 H N 2.317 121.120 119.070 -0.444 0.000 2.523 192 H HA 0.623 5.178 4.556 -0.001 0.000 0.345 192 H C -0.129 174.953 175.328 -0.409 0.000 1.261 192 H CA 0.066 55.935 56.048 -0.297 0.000 1.343 192 H CB 1.404 31.045 29.762 -0.201 0.000 1.650 192 H HN 0.640 nan 8.280 nan 0.000 0.591 193 A N 1.106 123.868 122.820 -0.097 0.000 2.508 193 A HA 0.407 4.726 4.320 -0.001 0.000 0.336 193 A C 0.798 178.340 177.584 -0.069 0.000 1.360 193 A CA -0.575 51.395 52.037 -0.112 0.000 0.841 193 A CB -0.295 18.676 19.000 -0.047 0.000 1.136 193 A HN 0.524 nan 8.150 nan 0.000 0.489 194 V N 1.775 121.625 119.914 -0.105 0.000 2.255 194 V HA -0.179 3.940 4.120 -0.001 0.000 0.247 194 V C 1.797 177.874 176.094 -0.029 0.000 1.051 194 V CA 2.629 64.884 62.300 -0.075 0.000 1.018 194 V CB -0.926 30.831 31.823 -0.110 0.000 0.641 194 V HN 0.955 nan 8.190 nan 0.000 0.445 195 S N 0.522 116.216 115.700 -0.010 0.000 4.344 195 S HA 0.268 4.737 4.470 -0.001 0.000 0.236 195 S C 0.555 175.189 174.600 0.057 0.000 1.105 195 S CA 0.224 58.453 58.200 0.049 0.000 1.634 195 S CB 0.820 64.106 63.200 0.142 0.000 1.220 195 S HN 0.502 nan 8.310 nan 0.000 0.740 196 D N -0.857 119.613 120.400 0.115 0.000 2.474 196 D HA 0.171 4.811 4.640 -0.001 0.000 0.213 196 D C 0.783 177.171 176.300 0.147 0.000 1.120 196 D CA 0.096 54.148 54.000 0.087 0.000 0.836 196 D CB -0.309 40.516 40.800 0.042 0.000 1.019 196 D HN 0.854 nan 8.370 nan 0.000 0.507 197 H N -2.355 116.698 119.070 -0.028 0.000 3.398 197 H HA 0.445 5.000 4.556 -0.001 0.000 0.260 197 H C -0.276 175.025 175.328 -0.044 0.000 1.189 197 H CA -0.631 55.401 56.048 -0.026 0.000 1.145 197 H CB 0.580 30.330 29.762 -0.020 0.000 1.599 197 H HN -0.085 nan 8.280 nan 0.000 0.615 198 E N 0.884 120.940 120.200 -0.239 0.000 2.416 198 E HA 0.728 5.077 4.350 -0.001 0.000 0.273 198 E C -1.321 175.140 176.600 -0.232 0.000 0.935 198 E CA -1.153 55.047 56.400 -0.332 0.000 0.784 198 E CB 2.715 32.148 29.700 -0.445 0.000 1.301 198 E HN 0.319 nan 8.360 nan 0.000 0.454 199 A N 0.688 123.328 122.820 -0.300 0.000 2.589 199 A HA 0.536 4.855 4.320 -0.001 0.000 0.296 199 A C -0.964 176.346 177.584 -0.457 0.000 1.062 199 A CA -0.675 51.128 52.037 -0.390 0.000 0.686 199 A CB 1.672 20.372 19.000 -0.500 0.000 1.282 199 A HN 0.365 nan 8.150 nan 0.000 0.404 200 T N 1.911 116.192 114.554 -0.454 0.000 2.771 200 T HA 0.495 4.845 4.350 -0.001 0.000 0.291 200 T C -0.659 173.756 174.700 -0.474 0.000 0.954 200 T CA 0.086 61.932 62.100 -0.423 0.000 1.045 200 T CB 0.523 69.181 68.868 -0.349 0.000 0.917 200 T HN 0.463 nan 8.240 nan 0.000 0.484 201 L N 4.197 125.127 121.223 -0.489 0.000 2.295 201 L HA 0.482 4.822 4.340 -0.001 0.000 0.281 201 L C 0.025 176.763 176.870 -0.219 0.000 1.018 201 L CA -0.352 54.243 54.840 -0.409 0.000 0.841 201 L CB 0.846 42.546 42.059 -0.598 0.000 1.218 201 L HN 0.502 nan 8.230 nan 0.000 0.424 202 R N 3.939 124.442 120.500 0.005 0.000 2.343 202 R HA 0.471 4.810 4.340 -0.001 0.000 0.320 202 R C -1.219 175.240 176.300 0.264 0.000 0.956 202 R CA -0.447 55.697 56.100 0.073 0.000 0.836 202 R CB 1.182 31.332 30.300 -0.250 0.000 1.151 202 R HN 0.692 nan 8.270 nan 0.000 0.450 203 c N 6.139 124.956 118.600 0.361 0.000 2.369 203 c HA 0.515 5.084 4.570 -0.001 0.000 0.358 203 c C -0.984 173.114 174.090 0.012 0.000 1.274 203 c CA -0.523 55.913 56.329 0.177 0.000 1.935 203 c CB -0.372 42.106 42.510 -0.054 0.000 2.431 203 c HN 0.890 nan 8.230 nan 0.000 0.545 204 W N 3.950 125.231 121.300 -0.031 0.000 2.632 204 W HA 0.616 5.275 4.660 -0.001 0.000 0.328 204 W C -0.191 176.366 176.519 0.063 0.000 1.044 204 W CA -0.388 56.953 57.345 -0.007 0.000 1.225 204 W CB 1.574 30.837 29.460 -0.328 0.000 1.396 204 W HN 0.896 nan 8.180 nan 0.000 0.499 205 A N 4.830 127.911 122.820 0.435 0.000 2.311 205 A HA 0.864 5.183 4.320 -0.001 0.000 0.306 205 A C -1.367 176.595 177.584 0.629 0.000 1.189 205 A CA -0.531 51.746 52.037 0.401 0.000 0.791 205 A CB 0.521 19.623 19.000 0.170 0.000 1.172 205 A HN 0.685 nan 8.150 nan 0.000 0.481 206 L N 1.302 122.840 121.223 0.524 0.000 2.354 206 L HA 0.612 4.952 4.340 -0.001 0.000 0.264 206 L C 0.970 178.007 176.870 0.279 0.000 1.008 206 L CA -0.814 54.256 54.840 0.383 0.000 0.819 206 L CB 1.999 44.232 42.059 0.290 0.000 1.339 206 L HN 0.900 nan 8.230 nan 0.000 0.420 207 S N 1.468 117.221 115.700 0.087 0.000 3.614 207 S HA -0.214 4.255 4.470 -0.001 0.000 0.360 207 S C -0.369 174.298 174.600 0.111 0.000 1.023 207 S CA 0.731 58.959 58.200 0.045 0.000 1.114 207 S CB -1.234 62.011 63.200 0.076 0.000 0.907 207 S HN 0.492 nan 8.310 nan 0.000 0.470 208 F N -0.370 119.653 119.950 0.122 0.000 2.523 208 F HA 0.850 5.377 4.527 -0.000 0.000 0.329 208 F C -0.651 175.342 175.800 0.322 0.000 1.061 208 F CA -1.553 56.485 58.000 0.063 0.000 0.967 208 F CB 0.705 39.533 39.000 -0.285 0.000 1.218 208 F HN 0.128 nan 8.300 nan 0.000 0.480 209 Y N 2.479 123.043 120.300 0.440 0.000 2.442 209 Y HA 0.560 5.109 4.550 -0.001 0.000 0.330 209 Y C -2.968 173.252 175.900 0.533 0.000 1.100 209 Y CA -2.304 56.089 58.100 0.489 0.000 1.034 209 Y CB 2.501 41.159 38.460 0.329 0.000 1.285 209 Y HN 0.454 nan 8.280 nan 0.000 0.440 210 P HA 0.361 nan 4.420 nan 0.000 0.323 210 P C -0.172 177.083 177.300 -0.075 0.000 1.309 210 P CA 0.387 63.042 63.100 -0.741 0.000 0.739 210 P CB 0.755 32.009 31.700 -0.743 0.000 1.454 211 A N -1.300 121.253 122.820 -0.445 0.000 1.929 211 A HA -0.074 4.246 4.320 -0.001 0.000 0.216 211 A C 1.045 178.585 177.584 -0.073 0.000 1.176 211 A CA 1.057 52.775 52.037 -0.532 0.000 0.628 211 A CB -1.363 16.992 19.000 -1.073 0.000 0.816 211 A HN 0.533 nan 8.150 nan 0.000 0.444 212 E N 0.071 120.191 120.200 -0.134 0.000 2.585 212 E HA 0.282 4.631 4.350 -0.001 0.000 0.252 212 E C -0.557 176.023 176.600 -0.034 0.000 0.981 212 E CA 0.609 56.947 56.400 -0.103 0.000 0.943 212 E CB -0.169 29.439 29.700 -0.153 0.000 0.923 212 E HN 0.409 nan 8.360 nan 0.000 0.486 213 I N 3.022 123.560 120.570 -0.053 0.000 2.984 213 I HA 0.330 4.499 4.170 -0.001 0.000 0.303 213 I C -1.303 174.755 176.117 -0.100 0.000 1.381 213 I CA -0.478 60.763 61.300 -0.099 0.000 0.988 213 I CB 2.342 40.162 38.000 -0.300 0.000 1.307 213 I HN 0.430 nan 8.210 nan 0.000 0.460 214 T N 6.385 120.877 114.554 -0.104 0.000 2.881 214 T HA 0.549 4.898 4.350 -0.001 0.000 0.291 214 T C -0.846 173.804 174.700 -0.084 0.000 0.990 214 T CA -0.404 61.647 62.100 -0.081 0.000 0.976 214 T CB 1.071 69.899 68.868 -0.065 0.000 0.970 214 T HN 0.243 nan 8.240 nan 0.000 0.438 215 L N 3.892 125.070 121.223 -0.075 0.000 2.333 215 L HA 0.732 5.072 4.340 -0.001 0.000 0.280 215 L C 0.319 177.158 176.870 -0.051 0.000 1.004 215 L CA -0.855 53.936 54.840 -0.081 0.000 0.820 215 L CB 1.769 43.780 42.059 -0.079 0.000 1.247 215 L HN 0.732 nan 8.230 nan 0.000 0.416 216 T N -1.664 112.854 114.554 -0.061 0.000 2.881 216 T HA 0.475 4.824 4.350 -0.001 0.000 0.290 216 T C -1.177 173.521 174.700 -0.004 0.000 1.000 216 T CA -0.582 61.522 62.100 0.006 0.000 0.978 216 T CB 1.122 69.993 68.868 0.006 0.000 0.997 216 T HN 0.394 nan 8.240 nan 0.000 0.443 217 W N 1.785 123.148 121.300 0.105 0.000 2.376 217 W HA 0.595 5.254 4.660 -0.002 0.000 0.322 217 W C 0.364 176.959 176.519 0.127 0.000 1.160 217 W CA -0.417 57.020 57.345 0.153 0.000 1.218 217 W CB 1.564 31.122 29.460 0.163 0.000 1.205 217 W HN 0.662 nan 8.180 nan 0.000 0.559 218 Q N 2.383 122.473 119.800 0.483 0.000 2.347 218 Q HA 0.406 4.745 4.340 -0.001 0.000 0.271 218 Q C -0.853 175.191 176.000 0.072 0.000 1.064 218 Q CA -1.196 54.740 55.803 0.221 0.000 0.800 218 Q CB 2.802 31.622 28.738 0.137 0.000 1.304 218 Q HN 0.351 nan 8.270 nan 0.000 0.438 219 R N 1.926 122.332 120.500 -0.158 0.000 2.295 219 R HA 0.172 4.512 4.340 -0.001 0.000 0.324 219 R C -0.913 175.269 176.300 -0.196 0.000 0.968 219 R CA -0.114 55.716 56.100 -0.449 0.000 0.837 219 R CB 0.580 30.475 30.300 -0.676 0.000 1.133 219 R HN 0.645 nan 8.270 nan 0.000 0.450 220 D N 3.481 123.799 120.400 -0.137 0.000 2.837 220 D HA -0.188 4.451 4.640 -0.001 0.000 0.230 220 D C 0.707 176.991 176.300 -0.026 0.000 1.152 220 D CA 1.902 55.869 54.000 -0.055 0.000 0.736 220 D CB -1.046 39.720 40.800 -0.057 0.000 1.084 220 D HN 1.058 nan 8.370 nan 0.000 0.429 221 G N -0.556 108.239 108.800 -0.008 0.000 2.179 221 G HA2 -0.329 3.631 3.960 -0.001 0.000 0.260 221 G HA3 -0.329 3.631 3.960 -0.001 0.000 0.260 221 G C -0.076 174.805 174.900 -0.032 0.000 0.977 221 G CA 0.436 45.532 45.100 -0.006 0.000 0.641 221 G HN 0.494 nan 8.290 nan 0.000 0.533 222 E N 1.548 121.728 120.200 -0.034 0.000 2.109 222 E HA 0.312 4.662 4.350 -0.001 0.000 0.278 222 E C -0.746 175.844 176.600 -0.016 0.000 0.954 222 E CA -0.839 55.542 56.400 -0.032 0.000 0.779 222 E CB 1.238 30.917 29.700 -0.035 0.000 1.093 222 E HN 0.305 nan 8.360 nan 0.000 0.401 223 D N 2.787 123.180 120.400 -0.011 0.000 2.488 223 D HA -0.060 4.580 4.640 -0.001 0.000 0.238 223 D C 0.338 176.664 176.300 0.044 0.000 1.138 223 D CA 0.718 54.730 54.000 0.019 0.000 0.873 223 D CB 0.909 41.708 40.800 -0.003 0.000 1.183 223 D HN 0.361 nan 8.370 nan 0.000 0.458 224 Q N 1.444 121.304 119.800 0.099 0.000 2.268 224 Q HA 0.043 4.382 4.340 -0.001 0.000 0.289 224 Q C 1.385 177.445 176.000 0.101 0.000 0.893 224 Q CA -0.055 55.813 55.803 0.108 0.000 1.057 224 Q CB 0.429 29.275 28.738 0.180 0.000 1.173 224 Q HN 0.559 nan 8.270 nan 0.000 0.449 225 T N -1.730 112.865 114.554 0.068 0.000 2.759 225 T HA -0.186 4.163 4.350 -0.001 0.000 0.269 225 T C 1.572 176.294 174.700 0.037 0.000 1.042 225 T CA 1.021 63.152 62.100 0.051 0.000 1.140 225 T CB 0.107 68.990 68.868 0.025 0.000 0.864 225 T HN 0.154 nan 8.240 nan 0.000 0.455 226 Q N 1.189 121.006 119.800 0.029 0.000 2.435 226 Q HA 0.020 4.360 4.340 -0.001 0.000 0.207 226 Q C 0.447 176.458 176.000 0.018 0.000 0.956 226 Q CA 1.073 56.887 55.803 0.018 0.000 0.917 226 Q CB -0.073 28.672 28.738 0.012 0.000 0.997 226 Q HN 0.767 nan 8.270 nan 0.000 0.497 227 D N -0.774 119.645 120.400 0.032 0.000 2.535 227 D HA 0.080 4.720 4.640 -0.001 0.000 0.229 227 D C -0.577 175.733 176.300 0.017 0.000 1.238 227 D CA 0.038 54.051 54.000 0.021 0.000 0.824 227 D CB 0.873 41.691 40.800 0.031 0.000 1.045 227 D HN -0.149 nan 8.370 nan 0.000 0.500 228 T N 0.549 115.129 114.554 0.043 0.000 2.824 228 T HA 0.221 4.570 4.350 -0.001 0.000 0.280 228 T C -0.349 174.376 174.700 0.041 0.000 0.995 228 T CA -0.604 61.536 62.100 0.066 0.000 1.009 228 T CB 2.148 71.111 68.868 0.159 0.000 0.955 228 T HN -0.045 nan 8.240 nan 0.000 0.452 229 E N 2.718 122.949 120.200 0.052 0.000 2.044 229 E HA 0.274 4.623 4.350 -0.001 0.000 0.282 229 E C -1.292 175.298 176.600 -0.018 0.000 1.031 229 E CA -0.608 55.815 56.400 0.038 0.000 0.824 229 E CB 0.482 30.247 29.700 0.108 0.000 1.076 229 E HN 0.242 nan 8.360 nan 0.000 0.395 230 L N 6.526 127.679 121.223 -0.118 0.000 2.298 230 L HA 0.252 4.591 4.340 -0.001 0.000 0.284 230 L C -0.531 176.117 176.870 -0.369 0.000 1.013 230 L CA -0.806 53.909 54.840 -0.209 0.000 0.824 230 L CB 1.331 43.329 42.059 -0.102 0.000 1.221 230 L HN 0.280 nan 8.230 nan 0.000 0.418 231 V N 1.727 121.235 119.914 -0.677 0.000 2.785 231 V HA 0.546 4.666 4.120 -0.001 0.000 0.300 231 V C 0.369 176.233 176.094 -0.384 0.000 1.062 231 V CA -0.833 61.081 62.300 -0.642 0.000 1.029 231 V CB 0.945 32.118 31.823 -1.083 0.000 1.024 231 V HN 0.789 nan 8.190 nan 0.000 0.477 232 E N 1.244 121.294 120.200 -0.250 0.000 2.408 232 E HA 0.197 4.546 4.350 -0.001 0.000 0.259 232 E C -0.095 176.444 176.600 -0.101 0.000 1.110 232 E CA -0.150 56.163 56.400 -0.145 0.000 0.929 232 E CB 0.466 30.106 29.700 -0.100 0.000 0.971 232 E HN 0.823 nan 8.360 nan 0.000 0.438 233 T N 3.657 118.189 114.554 -0.037 0.000 2.751 233 T HA 0.060 4.409 4.350 -0.001 0.000 0.290 233 T C 0.313 175.073 174.700 0.099 0.000 0.919 233 T CA -0.092 62.039 62.100 0.052 0.000 1.136 233 T CB -0.156 68.740 68.868 0.045 0.000 0.875 233 T HN 0.344 nan 8.240 nan 0.000 0.532 234 R N 4.012 124.591 120.500 0.131 0.000 2.607 234 R HA 0.621 4.960 4.340 -0.001 0.000 0.261 234 R C -3.030 173.399 176.300 0.215 0.000 1.051 234 R CA -2.290 53.896 56.100 0.144 0.000 1.110 234 R CB 0.444 30.797 30.300 0.088 0.000 1.158 234 R HN 0.232 nan 8.270 nan 0.000 0.543 235 P HA 0.201 nan 4.420 nan 0.000 0.300 235 P C -0.368 176.852 177.300 -0.134 0.000 1.326 235 P CA -0.479 62.547 63.100 -0.123 0.000 0.844 235 P CB 1.909 33.554 31.700 -0.092 0.000 0.992 236 A N 3.164 125.850 122.820 -0.223 0.000 2.121 236 A HA 0.238 4.557 4.320 -0.001 0.000 0.218 236 A C 1.662 179.180 177.584 -0.109 0.000 1.154 236 A CA 1.489 53.452 52.037 -0.124 0.000 0.679 236 A CB -1.424 17.496 19.000 -0.134 0.000 0.795 236 A HN 0.721 nan 8.150 nan 0.000 0.458 237 G N -0.258 108.452 108.800 -0.151 0.000 2.175 237 G HA2 -0.272 3.687 3.960 -0.001 0.000 0.244 237 G HA3 -0.272 3.687 3.960 -0.001 0.000 0.244 237 G C 0.276 175.113 174.900 -0.106 0.000 0.982 237 G CA 0.857 45.893 45.100 -0.107 0.000 0.641 237 G HN 0.896 nan 8.290 nan 0.000 0.527 238 D N -0.697 119.625 120.400 -0.130 0.000 2.513 238 D HA 0.431 5.070 4.640 -0.001 0.000 0.222 238 D C 1.570 177.797 176.300 -0.122 0.000 1.210 238 D CA 0.474 54.412 54.000 -0.102 0.000 0.825 238 D CB -0.287 40.467 40.800 -0.076 0.000 1.037 238 D HN 1.538 nan 8.370 nan 0.000 0.506 239 G N 0.300 108.988 108.800 -0.186 0.000 2.175 239 G HA2 -0.235 3.724 3.960 -0.001 0.000 0.244 239 G HA3 -0.235 3.724 3.960 -0.001 0.000 0.244 239 G C 0.415 175.178 174.900 -0.229 0.000 0.982 239 G CA 0.457 45.445 45.100 -0.186 0.000 0.641 239 G HN 0.844 nan 8.290 nan 0.000 0.527 240 T N -1.813 112.557 114.554 -0.307 0.000 2.938 240 T HA 0.837 5.186 4.350 -0.001 0.000 0.285 240 T C -0.209 174.096 174.700 -0.658 0.000 1.028 240 T CA -0.897 61.044 62.100 -0.266 0.000 1.005 240 T CB 2.309 71.114 68.868 -0.104 0.000 1.157 240 T HN 0.418 nan 8.240 nan 0.000 0.550 241 F N -0.192 119.520 119.950 -0.396 0.000 2.618 241 F HA 0.659 5.186 4.527 -0.001 0.000 0.332 241 F C 0.469 175.801 175.800 -0.780 0.000 1.061 241 F CA -0.976 56.693 58.000 -0.551 0.000 0.974 241 F CB 2.266 40.939 39.000 -0.545 0.000 1.310 241 F HN 0.595 nan 8.300 nan 0.000 0.491 242 Q N 0.688 120.407 119.800 -0.134 0.000 2.484 242 Q HA 0.680 5.020 4.340 -0.001 0.000 0.285 242 Q C -1.450 174.752 176.000 0.337 0.000 1.097 242 Q CA -1.352 54.542 55.803 0.153 0.000 0.802 242 Q CB 3.748 32.648 28.738 0.269 0.000 1.444 242 Q HN 0.520 nan 8.270 nan 0.000 0.429 243 K N 0.882 121.540 120.400 0.431 0.000 2.625 243 K HA 0.451 4.770 4.320 -0.001 0.000 0.284 243 K C -2.105 174.563 176.600 0.113 0.000 0.984 243 K CA -0.593 55.801 56.287 0.178 0.000 0.865 243 K CB 1.868 34.488 32.500 0.200 0.000 1.468 243 K HN 0.787 nan 8.250 nan 0.000 0.407 244 W N 0.588 121.770 121.300 -0.197 0.000 3.137 244 W HA 0.789 5.448 4.660 -0.001 0.000 0.324 244 W C -2.115 174.266 176.519 -0.229 0.000 1.253 244 W CA -0.980 56.127 57.345 -0.397 0.000 1.183 244 W CB 1.246 30.058 29.460 -1.080 0.000 1.424 244 W HN 0.702 nan 8.180 nan 0.000 0.566 245 A N 1.498 124.521 122.820 0.338 0.000 2.398 245 A HA 0.870 5.190 4.320 -0.001 0.000 0.301 245 A C -1.365 176.581 177.584 0.604 0.000 1.041 245 A CA -0.443 51.832 52.037 0.396 0.000 0.711 245 A CB 1.318 20.495 19.000 0.294 0.000 1.240 245 A HN 1.356 nan 8.150 nan 0.000 0.420 246 A N 1.390 124.455 122.820 0.409 0.000 2.365 246 A HA 0.842 5.161 4.320 -0.001 0.000 0.318 246 A C -0.270 177.177 177.584 -0.229 0.000 1.091 246 A CA -0.241 51.832 52.037 0.060 0.000 0.763 246 A CB 1.302 20.302 19.000 0.000 0.000 1.248 246 A HN 2.141 nan 8.150 nan 0.000 0.442 247 V N -0.371 119.163 119.914 -0.634 0.000 2.864 247 V HA 0.832 4.951 4.120 -0.001 0.000 0.314 247 V C -0.405 175.365 176.094 -0.540 0.000 1.073 247 V CA -0.875 61.074 62.300 -0.584 0.000 0.956 247 V CB 1.449 32.806 31.823 -0.777 0.000 1.023 247 V HN 0.631 nan 8.190 nan 0.000 0.435 248 V N 3.220 122.897 119.914 -0.395 0.000 2.383 248 V HA 0.493 4.612 4.120 -0.001 0.000 0.275 248 V C -0.009 175.824 176.094 -0.434 0.000 1.036 248 V CA -0.322 61.752 62.300 -0.376 0.000 0.889 248 V CB 1.395 33.067 31.823 -0.252 0.000 0.985 248 V HN 0.758 nan 8.190 nan 0.000 0.459 249 V N 7.199 126.810 119.914 -0.506 0.000 2.459 249 V HA 0.391 4.510 4.120 -0.001 0.000 0.295 249 V C -2.443 173.474 176.094 -0.295 0.000 1.029 249 V CA -2.300 59.684 62.300 -0.526 0.000 0.874 249 V CB 1.867 33.281 31.823 -0.682 0.000 0.985 249 V HN 0.724 nan 8.190 nan 0.000 0.438 250 P HA 0.184 nan 4.420 nan 0.000 0.275 250 P C 0.100 177.356 177.300 -0.074 0.000 1.276 250 P CA 0.042 63.065 63.100 -0.128 0.000 0.782 250 P CB 0.359 32.031 31.700 -0.046 0.000 0.851 251 S N 2.993 118.643 115.700 -0.083 0.000 2.711 251 S HA 0.134 4.604 4.470 -0.001 0.000 0.320 251 S C 1.737 176.352 174.600 0.025 0.000 1.240 251 S CA 1.555 59.742 58.200 -0.020 0.000 1.034 251 S CB -0.536 62.667 63.200 0.004 0.000 0.741 251 S HN 0.900 nan 8.310 nan 0.000 0.496 252 G N 2.645 111.474 108.800 0.049 0.000 2.317 252 G HA2 -0.281 3.679 3.960 -0.001 0.000 0.227 252 G HA3 -0.281 3.679 3.960 -0.001 0.000 0.227 252 G C 0.560 175.515 174.900 0.092 0.000 1.042 252 G CA 0.380 45.522 45.100 0.069 0.000 0.623 252 G HN 0.665 nan 8.290 nan 0.000 0.509 253 Q N 0.494 120.349 119.800 0.092 0.000 2.415 253 Q HA 0.246 4.586 4.340 -0.001 0.000 0.206 253 Q C 1.868 178.012 176.000 0.241 0.000 0.946 253 Q CA 0.669 56.570 55.803 0.163 0.000 0.951 253 Q CB 0.071 28.928 28.738 0.198 0.000 1.026 253 Q HN 0.675 nan 8.270 nan 0.000 0.510 254 E N 1.298 121.592 120.200 0.157 0.000 2.130 254 E HA -0.255 4.094 4.350 -0.001 0.000 0.196 254 E C 1.897 178.692 176.600 0.324 0.000 0.998 254 E CA 1.079 57.593 56.400 0.189 0.000 0.806 254 E CB -0.040 29.761 29.700 0.168 0.000 0.738 254 E HN 0.269 nan 8.360 nan 0.000 0.459 255 Q N 0.899 120.855 119.800 0.261 0.000 2.197 255 Q HA -0.237 4.102 4.340 -0.001 0.000 0.207 255 Q C 1.545 177.680 176.000 0.225 0.000 0.984 255 Q CA 1.571 57.508 55.803 0.223 0.000 0.869 255 Q CB -0.028 28.801 28.738 0.151 0.000 0.906 255 Q HN 0.304 nan 8.270 nan 0.000 0.426 256 R N -1.274 119.371 120.500 0.242 0.000 2.307 256 R HA 0.028 4.368 4.340 -0.001 0.000 0.199 256 R C 0.066 176.401 176.300 0.059 0.000 1.000 256 R CA 0.171 56.340 56.100 0.115 0.000 1.023 256 R CB 0.101 30.413 30.300 0.021 0.000 0.908 256 R HN 0.173 nan 8.270 nan 0.000 0.473 257 Y N 0.514 120.937 120.300 0.205 0.000 2.360 257 Y HA 0.269 4.820 4.550 0.000 0.000 0.337 257 Y C 0.462 176.647 175.900 0.476 0.000 1.039 257 Y CA -0.699 57.605 58.100 0.339 0.000 1.109 257 Y CB 2.076 40.681 38.460 0.243 0.000 1.201 257 Y HN -0.114 nan 8.280 nan 0.000 0.458 258 T N -0.563 114.352 114.554 0.601 0.000 2.916 258 T HA 0.415 4.764 4.350 -0.001 0.000 0.298 258 T C -1.124 173.484 174.700 -0.153 0.000 1.031 258 T CA -0.836 61.404 62.100 0.234 0.000 0.993 258 T CB 0.920 69.853 68.868 0.107 0.000 1.045 258 T HN 0.777 nan 8.240 nan 0.000 0.454 259 c N 3.390 121.551 118.600 -0.732 0.000 2.350 259 c HA 0.727 5.296 4.570 -0.001 0.000 0.348 259 c C -0.614 173.127 174.090 -0.582 0.000 1.260 259 c CA -0.173 55.542 56.329 -1.024 0.000 1.966 259 c CB -0.968 40.767 42.510 -1.291 0.000 2.380 259 c HN 1.046 nan 8.230 nan 0.000 0.535 260 H N 2.784 121.652 119.070 -0.336 0.000 2.539 260 H HA 0.558 5.114 4.556 -0.000 0.000 0.332 260 H C -0.482 174.746 175.328 -0.167 0.000 1.031 260 H CA -0.250 55.686 56.048 -0.185 0.000 1.206 260 H CB 1.592 31.283 29.762 -0.119 0.000 1.446 260 H HN 0.516 nan 8.280 nan 0.000 0.496 261 V N 4.239 124.118 119.914 -0.058 0.000 2.417 261 V HA 0.288 4.407 4.120 -0.001 0.000 0.291 261 V C -0.241 175.835 176.094 -0.031 0.000 1.024 261 V CA -0.728 61.531 62.300 -0.067 0.000 0.861 261 V CB 1.495 33.266 31.823 -0.087 0.000 0.985 261 V HN 0.745 nan 8.190 nan 0.000 0.436 262 Q N 4.111 123.887 119.800 -0.040 0.000 2.333 262 Q HA 0.513 4.852 4.340 -0.001 0.000 0.268 262 Q C -1.178 174.815 176.000 -0.012 0.000 1.007 262 Q CA -0.457 55.332 55.803 -0.025 0.000 0.810 262 Q CB 2.339 31.056 28.738 -0.035 0.000 1.264 262 Q HN 0.827 nan 8.270 nan 0.000 0.452 263 H N 1.415 120.419 119.070 -0.110 0.000 3.046 263 H HA 0.048 4.603 4.556 -0.001 0.000 0.363 263 H C 0.085 175.378 175.328 -0.058 0.000 1.203 263 H CA -0.155 55.820 56.048 -0.122 0.000 1.169 263 H CB 1.813 31.469 29.762 -0.176 0.000 1.851 263 H HN 0.880 nan 8.280 nan 0.000 0.546 264 E N 1.903 121.770 120.200 -0.554 0.000 2.338 264 E HA -0.034 4.315 4.350 -0.001 0.000 0.197 264 E C 1.095 177.646 176.600 -0.083 0.000 1.007 264 E CA 0.966 57.200 56.400 -0.275 0.000 0.849 264 E CB -0.038 29.487 29.700 -0.292 0.000 0.774 264 E HN 0.644 nan 8.360 nan 0.000 0.506 265 G N 1.208 110.067 108.800 0.097 0.000 2.920 265 G HA2 0.134 4.093 3.960 -0.001 0.000 0.208 265 G HA3 0.134 4.093 3.960 -0.001 0.000 0.208 265 G C 0.396 175.413 174.900 0.194 0.000 1.159 265 G CA -0.250 45.011 45.100 0.268 0.000 0.784 265 G HN 0.075 nan 8.290 nan 0.000 0.535 266 L N 0.206 121.515 121.223 0.143 0.000 2.317 266 L HA 0.337 4.677 4.340 -0.001 0.000 0.281 266 L C -1.317 175.583 176.870 0.049 0.000 1.024 266 L CA -1.920 52.972 54.840 0.086 0.000 0.810 266 L CB 2.184 44.287 42.059 0.073 0.000 1.240 266 L HN -0.107 nan 8.230 nan 0.000 0.427 267 P HA -0.011 nan 4.420 nan 0.000 0.215 267 P C -0.406 176.906 177.300 0.019 0.000 1.157 267 P CA 1.141 64.257 63.100 0.027 0.000 0.859 267 P CB 0.306 32.022 31.700 0.026 0.000 0.786 268 K N -0.611 119.801 120.400 0.020 0.000 2.318 268 K HA 0.445 4.764 4.320 -0.001 0.000 0.249 268 K C -2.722 173.888 176.600 0.018 0.000 0.942 268 K CA -2.418 53.879 56.287 0.016 0.000 0.808 268 K CB 0.939 33.448 32.500 0.015 0.000 1.189 268 K HN -0.179 nan 8.250 nan 0.000 0.428 269 P HA 0.056 nan 4.420 nan 0.000 0.265 269 P C -0.506 176.804 177.300 0.016 0.000 1.187 269 P CA 0.112 63.226 63.100 0.024 0.000 0.766 269 P CB 0.400 32.126 31.700 0.043 0.000 0.820 270 L N 2.634 123.852 121.223 -0.009 0.000 2.312 270 L HA 0.323 4.662 4.340 -0.001 0.000 0.281 270 L C 0.495 177.279 176.870 -0.142 0.000 1.070 270 L CA 0.023 54.833 54.840 -0.051 0.000 0.805 270 L CB 0.840 42.871 42.059 -0.047 0.000 1.174 270 L HN 0.284 nan 8.230 nan 0.000 0.434 271 T N 4.509 118.945 114.554 -0.197 0.000 2.842 271 T HA 0.504 4.854 4.350 -0.001 0.000 0.308 271 T C -0.275 174.252 174.700 -0.288 0.000 1.041 271 T CA -0.423 61.411 62.100 -0.443 0.000 0.964 271 T CB 0.573 69.238 68.868 -0.338 0.000 0.972 271 T HN 0.154 nan 8.240 nan 0.000 0.460 272 L N 4.116 125.153 121.223 -0.310 0.000 2.307 272 L HA 0.635 4.974 4.340 -0.001 0.000 0.282 272 L C 0.445 177.280 176.870 -0.058 0.000 1.051 272 L CA -0.339 54.415 54.840 -0.142 0.000 0.804 272 L CB 0.984 42.977 42.059 -0.112 0.000 1.197 272 L HN 0.475 nan 8.230 nan 0.000 0.431 273 R N 1.801 122.336 120.500 0.059 0.000 2.744 273 R HA 0.278 4.617 4.340 -0.001 0.000 0.279 273 R C -1.268 175.183 176.300 0.251 0.000 0.977 273 R CA -0.677 55.526 56.100 0.172 0.000 0.906 273 R CB 1.737 32.102 30.300 0.109 0.000 1.197 273 R HN 0.628 nan 8.270 nan 0.000 0.463 274 W N 3.882 125.279 121.300 0.162 0.000 2.072 274 W HA 0.238 4.897 4.660 -0.002 0.000 0.413 274 W C -0.994 175.564 176.519 0.066 0.000 0.865 274 W CA 0.405 57.824 57.345 0.122 0.000 1.579 274 W CB 0.452 29.998 29.460 0.143 0.000 1.720 274 W HN 0.675 nan 8.180 nan 0.000 0.301 275 E N 0.000 120.067 120.200 -0.222 0.000 2.725 275 E HA 0.000 4.349 4.350 -0.001 0.000 0.291 275 E CA 0.000 56.291 56.400 -0.182 0.000 0.976 275 E CB 0.000 29.679 29.700 -0.034 0.000 0.812 275 E HN 0.000 nan 8.360 nan 0.000 0.440