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 2x4t_1_A DATA FIRST_RESID 1 DATA SEQUENCE GSHSMRYFFT SVSRPGRGEP RFIAVGYVDD TQFVRFDSDA ASQRMEPRAP DATA SEQUENCE WIEQEGPEYW DGETRKVKAH SQTHRVDLGT LRGYYNQSEA GSHTVQRMYG DATA SEQUENCE cDVGSDWRFL RGYHQYAYDG KDYIALKEDL RSWTAADMAA QTTKHKWEAA DATA SEQUENCE HVAEQLRAYL EGTcVEWLRR YLENGKETLQ RTDAPKTHMT HHAVSDHEAT DATA SEQUENCE LRcWALSFYP AEITLTWQRD GEDQTQDTEL VETRPAGDGT FQKWAAVVVP DATA SEQUENCE SGQEQRYTcH VQHEGLPKPL 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 4.063 3.960 0.171 0.000 0.244 1 G C 0.000 174.882 174.900 -0.030 0.000 0.946 1 G CA 0.000 45.090 45.100 -0.017 0.000 0.502 2 S N -0.623 114.994 115.700 -0.139 0.000 2.687 2 S HA 0.853 5.425 4.470 0.171 0.000 0.283 2 S C -0.293 174.099 174.600 -0.346 0.000 1.170 2 S CA -0.572 57.577 58.200 -0.086 0.000 1.008 2 S CB 1.448 64.631 63.200 -0.029 0.000 1.026 2 S HN 0.752 nan 8.310 nan 0.000 0.541 3 H N -0.164 118.878 119.070 -0.048 0.000 2.906 3 H HA 0.760 5.418 4.556 0.171 0.000 0.337 3 H C -0.666 174.632 175.328 -0.049 0.000 1.257 3 H CA -0.707 55.297 56.048 -0.074 0.000 1.192 3 H CB 1.795 31.453 29.762 -0.174 0.000 1.912 3 H HN 0.907 nan 8.280 nan 0.000 0.573 4 S N 0.431 116.208 115.700 0.128 0.000 2.565 4 S HA 0.489 5.061 4.470 0.171 0.000 0.269 4 S C -1.129 173.556 174.600 0.141 0.000 1.153 4 S CA -0.972 57.302 58.200 0.125 0.000 0.835 4 S CB 2.508 65.813 63.200 0.175 0.000 1.122 4 S HN 0.588 nan 8.310 nan 0.000 0.462 5 M N 2.031 121.718 119.600 0.146 0.000 2.253 5 M HA 0.593 5.176 4.480 0.171 0.000 0.314 5 M C -1.338 175.065 176.300 0.173 0.000 1.019 5 M CA -0.353 55.046 55.300 0.165 0.000 0.932 5 M CB 1.587 34.292 32.600 0.175 0.000 1.606 5 M HN 0.910 nan 8.290 nan 0.000 0.430 6 R N 2.929 123.527 120.500 0.163 0.000 2.725 6 R HA 0.546 4.989 4.340 0.171 0.000 0.277 6 R C -2.021 174.201 176.300 -0.130 0.000 0.987 6 R CA -0.747 55.411 56.100 0.096 0.000 0.901 6 R CB 2.294 32.706 30.300 0.188 0.000 1.207 6 R HN 0.558 nan 8.270 nan 0.000 0.463 7 Y N 1.060 121.200 120.300 -0.267 0.000 2.364 7 Y HA 0.459 5.111 4.550 0.169 0.000 0.340 7 Y C -0.676 174.704 175.900 -0.867 0.000 0.975 7 Y CA -0.653 57.128 58.100 -0.533 0.000 1.089 7 Y CB 1.475 39.446 38.460 -0.815 0.000 1.192 7 Y HN 0.397 nan 8.280 nan 0.000 0.454 8 F N 3.996 123.639 119.950 -0.511 0.000 2.477 8 F HA 0.573 5.201 4.527 0.169 0.000 0.335 8 F C -1.123 174.284 175.800 -0.655 0.000 1.130 8 F CA -0.917 56.847 58.000 -0.392 0.000 0.948 8 F CB 1.045 39.984 39.000 -0.101 0.000 1.154 8 F HN 0.213 nan 8.300 nan 0.000 0.439 9 F N 0.871 120.843 119.950 0.036 0.000 2.507 9 F HA 0.576 5.203 4.527 0.167 0.000 0.325 9 F C -0.042 175.620 175.800 -0.231 0.000 1.116 9 F CA -0.897 56.988 58.000 -0.191 0.000 0.930 9 F CB 2.226 41.189 39.000 -0.061 0.000 1.146 9 F HN 0.204 nan 8.300 nan 0.000 0.447 10 T N 1.604 116.050 114.554 -0.181 0.000 2.809 10 T HA 0.442 4.895 4.350 0.171 0.000 0.284 10 T C -0.801 173.821 174.700 -0.129 0.000 0.992 10 T CA -0.704 61.323 62.100 -0.122 0.000 0.957 10 T CB 1.499 70.322 68.868 -0.074 0.000 0.942 10 T HN 0.507 nan 8.240 nan 0.000 0.439 11 S N 2.725 118.388 115.700 -0.062 0.000 2.552 11 S HA 0.703 5.276 4.470 0.171 0.000 0.314 11 S C -0.840 173.810 174.600 0.084 0.000 1.099 11 S CA -0.529 57.706 58.200 0.059 0.000 1.070 11 S CB 0.510 63.743 63.200 0.055 0.000 0.998 11 S HN 0.493 nan 8.310 nan 0.000 0.474 12 V N 4.514 124.485 119.914 0.095 0.000 2.531 12 V HA 0.514 4.737 4.120 0.171 0.000 0.301 12 V C 0.117 176.269 176.094 0.096 0.000 1.034 12 V CA -0.996 61.352 62.300 0.081 0.000 0.865 12 V CB 1.810 33.657 31.823 0.040 0.000 0.995 12 V HN 0.942 nan 8.190 nan 0.000 0.424 13 S N 5.217 120.985 115.700 0.113 0.000 2.528 13 S HA 0.473 5.046 4.470 0.171 0.000 0.277 13 S C -0.056 174.590 174.600 0.077 0.000 1.297 13 S CA -0.599 57.667 58.200 0.110 0.000 1.052 13 S CB 0.386 63.675 63.200 0.148 0.000 0.917 13 S HN 0.706 nan 8.310 nan 0.000 0.492 14 R N 3.067 123.606 120.500 0.065 0.000 2.335 14 R HA 0.324 4.767 4.340 0.171 0.000 0.302 14 R C -2.922 173.403 176.300 0.042 0.000 1.147 14 R CA -1.911 54.216 56.100 0.044 0.000 1.111 14 R CB 0.819 31.142 30.300 0.038 0.000 1.122 14 R HN 0.487 nan 8.270 nan 0.000 0.557 15 P HA 0.032 nan 4.420 nan 0.000 0.264 15 P C 0.803 178.121 177.300 0.031 0.000 1.229 15 P CA 0.571 63.697 63.100 0.044 0.000 0.780 15 P CB 0.868 32.597 31.700 0.048 0.000 0.808 16 G N 3.755 112.573 108.800 0.029 0.000 2.168 16 G HA2 -0.333 3.729 3.960 0.171 0.000 0.263 16 G HA3 -0.333 3.729 3.960 0.171 0.000 0.263 16 G C 0.673 175.585 174.900 0.019 0.000 0.977 16 G CA -0.163 44.950 45.100 0.022 0.000 0.659 16 G HN 0.573 nan 8.290 nan 0.000 0.533 17 R N -0.052 120.461 120.500 0.022 0.000 2.700 17 R HA 0.483 4.926 4.340 0.171 0.000 0.377 17 R C 1.359 177.673 176.300 0.022 0.000 1.130 17 R CA 0.462 56.573 56.100 0.019 0.000 1.055 17 R CB 0.328 30.638 30.300 0.016 0.000 1.387 17 R HN 1.260 nan 8.270 nan 0.000 0.580 18 G N 1.001 109.816 108.800 0.024 0.000 2.513 18 G HA2 -0.217 3.846 3.960 0.171 0.000 0.227 18 G HA3 -0.217 3.846 3.960 0.171 0.000 0.227 18 G C -0.759 174.161 174.900 0.034 0.000 1.176 18 G CA -0.702 44.413 45.100 0.026 0.000 0.967 18 G HN 0.195 nan 8.290 nan 0.000 0.587 19 E N 1.521 121.744 120.200 0.039 0.000 2.283 19 E HA 0.511 4.963 4.350 0.171 0.000 0.267 19 E C -2.350 174.289 176.600 0.066 0.000 1.045 19 E CA -1.483 54.946 56.400 0.049 0.000 0.884 19 E CB 1.063 30.793 29.700 0.050 0.000 1.106 19 E HN 0.207 nan 8.360 nan 0.000 0.408 20 P HA 0.116 nan 4.420 nan 0.000 0.271 20 P C -0.379 177.007 177.300 0.142 0.000 1.220 20 P CA 0.023 63.188 63.100 0.108 0.000 0.768 20 P CB 0.434 32.206 31.700 0.119 0.000 0.848 21 R N 3.663 124.243 120.500 0.133 0.000 2.296 21 R HA 0.286 4.729 4.340 0.171 0.000 0.323 21 R C -1.111 175.324 176.300 0.225 0.000 1.067 21 R CA -0.282 55.905 56.100 0.144 0.000 0.946 21 R CB -0.186 30.160 30.300 0.077 0.000 0.991 21 R HN 0.304 nan 8.270 nan 0.000 0.448 22 F N 6.670 126.684 119.950 0.105 0.000 2.427 22 F HA 0.472 5.100 4.527 0.168 0.000 0.346 22 F C -0.683 175.226 175.800 0.182 0.000 1.120 22 F CA -1.017 57.072 58.000 0.148 0.000 1.033 22 F CB 0.938 40.070 39.000 0.220 0.000 1.126 22 F HN 0.330 nan 8.300 nan 0.000 0.462 23 I N 5.818 126.132 120.570 -0.426 0.000 2.447 23 I HA 0.594 4.866 4.170 0.171 0.000 0.287 23 I C -0.816 175.032 176.117 -0.449 0.000 1.023 23 I CA -0.907 60.215 61.300 -0.295 0.000 1.083 23 I CB 1.607 39.506 38.000 -0.167 0.000 1.245 23 I HN 0.690 nan 8.210 nan 0.000 0.434 24 A N 6.730 129.413 122.820 -0.229 0.000 2.335 24 A HA 0.776 5.199 4.320 0.171 0.000 0.304 24 A C -0.678 176.809 177.584 -0.162 0.000 1.118 24 A CA -0.567 51.343 52.037 -0.212 0.000 0.757 24 A CB 1.613 20.659 19.000 0.075 0.000 1.188 24 A HN 0.599 nan 8.150 nan 0.000 0.460 25 V N 0.239 120.019 119.914 -0.224 0.000 2.769 25 V HA 1.003 5.225 4.120 0.171 0.000 0.312 25 V C 0.076 176.024 176.094 -0.244 0.000 1.061 25 V CA -0.115 62.029 62.300 -0.261 0.000 0.931 25 V CB 1.620 33.251 31.823 -0.320 0.000 1.010 25 V HN 1.382 nan 8.190 nan 0.000 0.433 26 G N 2.625 111.140 108.800 -0.475 0.000 2.530 26 G HA2 0.677 4.739 3.960 0.171 0.000 0.316 26 G HA3 0.677 4.739 3.960 0.171 0.000 0.316 26 G C -1.859 172.818 174.900 -0.372 0.000 1.298 26 G CA -0.580 44.186 45.100 -0.557 0.000 0.948 26 G HN 0.701 nan 8.290 nan 0.000 0.486 27 Y N 0.983 121.399 120.300 0.193 0.000 2.409 27 Y HA 0.485 5.138 4.550 0.171 0.000 0.343 27 Y C 0.074 176.196 175.900 0.369 0.000 0.973 27 Y CA -0.772 57.543 58.100 0.358 0.000 1.064 27 Y CB 2.751 41.370 38.460 0.264 0.000 1.207 27 Y HN 0.350 nan 8.280 nan 0.000 0.452 28 V N 4.434 124.646 119.914 0.497 0.000 2.394 28 V HA 0.255 4.478 4.120 0.171 0.000 0.282 28 V C -0.094 176.179 176.094 0.299 0.000 1.031 28 V CA -0.674 61.773 62.300 0.245 0.000 0.881 28 V CB 0.917 32.748 31.823 0.013 0.000 0.982 28 V HN 0.955 nan 8.190 nan 0.000 0.451 29 D N 3.302 123.843 120.400 0.234 0.000 3.740 29 D HA -0.248 4.495 4.640 0.171 0.000 0.147 29 D C 0.687 177.116 176.300 0.214 0.000 0.885 29 D CA 1.893 56.010 54.000 0.196 0.000 1.051 29 D CB -0.363 40.569 40.800 0.220 0.000 0.480 29 D HN 0.726 nan 8.370 nan 0.000 0.469 30 D N 0.145 120.707 120.400 0.269 0.000 2.363 30 D HA 0.120 4.863 4.640 0.171 0.000 0.214 30 D C -0.190 176.472 176.300 0.604 0.000 1.093 30 D CA 0.428 54.615 54.000 0.311 0.000 0.837 30 D CB 0.298 41.197 40.800 0.164 0.000 0.948 30 D HN 0.052 nan 8.370 nan 0.000 0.507 31 T N 1.142 116.064 114.554 0.613 0.000 2.749 31 T HA 0.163 4.615 4.350 0.171 0.000 0.287 31 T C 0.026 175.056 174.700 0.550 0.000 0.970 31 T CA -0.451 61.971 62.100 0.536 0.000 0.980 31 T CB 2.274 71.394 68.868 0.420 0.000 0.924 31 T HN -0.046 nan 8.240 nan 0.000 0.456 32 Q N 2.587 122.592 119.800 0.342 0.000 2.327 32 Q HA 0.302 4.745 4.340 0.171 0.000 0.254 32 Q C -0.119 175.961 176.000 0.133 0.000 0.952 32 Q CA -0.260 55.527 55.803 -0.026 0.000 0.884 32 Q CB 0.399 28.932 28.738 -0.341 0.000 1.224 32 Q HN 0.807 nan 8.270 nan 0.000 0.422 33 F N 2.149 122.004 119.950 -0.159 0.000 2.747 33 F HA 0.310 4.939 4.527 0.170 0.000 0.305 33 F C -0.492 175.183 175.800 -0.208 0.000 1.065 33 F CA -0.343 57.481 58.000 -0.293 0.000 1.230 33 F CB 0.337 38.993 39.000 -0.574 0.000 1.027 33 F HN 0.175 nan 8.300 nan 0.000 0.607 34 V N 0.505 119.928 119.914 -0.818 0.000 2.971 34 V HA 0.767 4.989 4.120 0.171 0.000 0.309 34 V C -0.794 175.095 176.094 -0.341 0.000 1.130 34 V CA -1.181 60.838 62.300 -0.468 0.000 0.964 34 V CB 1.745 33.290 31.823 -0.463 0.000 1.029 34 V HN 0.600 nan 8.190 nan 0.000 0.427 35 R N 2.753 123.157 120.500 -0.159 0.000 2.807 35 R HA 0.860 5.302 4.340 0.171 0.000 0.276 35 R C -2.145 174.179 176.300 0.040 0.000 0.979 35 R CA -0.649 55.387 56.100 -0.106 0.000 0.928 35 R CB 2.413 32.631 30.300 -0.137 0.000 1.191 35 R HN 0.843 nan 8.270 nan 0.000 0.471 36 F N 1.960 121.867 119.950 -0.072 0.000 2.561 36 F HA 0.418 5.047 4.527 0.170 0.000 0.313 36 F C -1.584 174.211 175.800 -0.008 0.000 1.126 36 F CA -0.675 57.324 58.000 -0.002 0.000 0.918 36 F CB 2.196 41.249 39.000 0.088 0.000 1.199 36 F HN 0.687 nan 8.300 nan 0.000 0.444 37 D N 2.684 122.702 120.400 -0.637 0.000 2.502 37 D HA 0.194 4.937 4.640 0.171 0.000 0.249 37 D C 0.686 176.683 176.300 -0.505 0.000 1.092 37 D CA -0.051 53.731 54.000 -0.362 0.000 0.839 37 D CB 2.293 42.949 40.800 -0.240 0.000 1.264 37 D HN 0.556 nan 8.370 nan 0.000 0.511 38 S N 2.504 118.177 115.700 -0.044 0.000 2.419 38 S HA -0.176 4.397 4.470 0.171 0.000 0.233 38 S C 0.869 175.448 174.600 -0.035 0.000 1.016 38 S CA 0.999 59.253 58.200 0.090 0.000 0.974 38 S CB 0.053 63.417 63.200 0.274 0.000 0.786 38 S HN 0.407 nan 8.310 nan 0.000 0.492 39 D N 1.755 122.113 120.400 -0.070 0.000 2.350 39 D HA 0.462 5.205 4.640 0.171 0.000 0.213 39 D C 0.750 176.987 176.300 -0.105 0.000 1.031 39 D CA 0.522 54.484 54.000 -0.064 0.000 0.861 39 D CB 0.198 40.974 40.800 -0.040 0.000 0.926 39 D HN 0.603 nan 8.370 nan 0.000 0.520 40 A N 0.408 123.121 122.820 -0.178 0.000 2.386 40 A HA 0.530 4.953 4.320 0.171 0.000 0.248 40 A C 1.592 179.085 177.584 -0.152 0.000 1.082 40 A CA 0.290 52.220 52.037 -0.178 0.000 0.789 40 A CB 0.606 19.461 19.000 -0.243 0.000 1.025 40 A HN 0.138 nan 8.150 nan 0.000 0.490 41 A N 0.981 123.733 122.820 -0.115 0.000 1.930 41 A HA -0.055 4.367 4.320 0.171 0.000 0.217 41 A C 2.379 179.915 177.584 -0.080 0.000 1.175 41 A CA 2.279 54.267 52.037 -0.082 0.000 0.627 41 A CB -1.052 17.908 19.000 -0.067 0.000 0.815 41 A HN 1.683 nan 8.150 nan 0.000 0.443 42 S N -1.939 113.700 115.700 -0.102 0.000 2.447 42 S HA -0.112 4.461 4.470 0.171 0.000 0.233 42 S C 0.743 175.320 174.600 -0.039 0.000 1.006 42 S CA 1.037 59.191 58.200 -0.076 0.000 0.957 42 S CB -0.253 62.890 63.200 -0.095 0.000 0.773 42 S HN 0.502 nan 8.310 nan 0.000 0.507 43 Q N 0.587 120.342 119.800 -0.074 0.000 2.451 43 Q HA -0.132 4.311 4.340 0.171 0.000 0.305 43 Q C -0.511 175.634 176.000 0.241 0.000 1.345 43 Q CA 1.020 56.851 55.803 0.046 0.000 0.854 43 Q CB -1.529 27.264 28.738 0.091 0.000 1.162 43 Q HN 0.786 nan 8.270 nan 0.000 0.440 44 R N -0.798 119.829 120.500 0.212 0.000 2.710 44 R HA 0.499 4.941 4.340 0.171 0.000 0.270 44 R C -0.324 176.240 176.300 0.440 0.000 1.021 44 R CA -1.255 55.041 56.100 0.325 0.000 0.889 44 R CB 0.699 31.068 30.300 0.115 0.000 1.243 44 R HN 0.098 nan 8.270 nan 0.000 0.464 45 M N 2.197 122.054 119.600 0.429 0.000 2.364 45 M HA 0.096 4.679 4.480 0.171 0.000 0.342 45 M C -0.510 175.906 176.300 0.193 0.000 1.601 45 M CA 0.886 56.402 55.300 0.361 0.000 1.156 45 M CB 0.077 32.852 32.600 0.292 0.000 1.912 45 M HN 0.370 nan 8.290 nan 0.000 0.460 46 E N 5.889 126.117 120.200 0.047 0.000 2.280 46 E HA 0.497 4.950 4.350 0.171 0.000 0.264 46 E C -2.388 174.141 176.600 -0.120 0.000 1.064 46 E CA -1.810 54.489 56.400 -0.169 0.000 0.900 46 E CB 0.803 30.403 29.700 -0.167 0.000 1.123 46 E HN 0.423 nan 8.360 nan 0.000 0.418 47 P HA 0.301 nan 4.420 nan 0.000 0.282 47 P C -0.401 176.839 177.300 -0.099 0.000 1.259 47 P CA -0.456 62.616 63.100 -0.047 0.000 0.826 47 P CB 0.977 32.602 31.700 -0.125 0.000 1.064 48 R N -0.124 120.317 120.500 -0.098 0.000 2.539 48 R HA 0.518 4.961 4.340 0.171 0.000 0.342 48 R C 0.067 176.299 176.300 -0.112 0.000 0.941 48 R CA -0.064 55.967 56.100 -0.115 0.000 1.146 48 R CB 0.724 30.942 30.300 -0.136 0.000 1.541 48 R HN 0.535 nan 8.270 nan 0.000 0.525 49 A N 0.982 123.684 122.820 -0.196 0.000 2.486 49 A HA 0.734 5.157 4.320 0.171 0.000 0.289 49 A C -2.298 175.152 177.584 -0.223 0.000 1.176 49 A CA -1.122 50.756 52.037 -0.265 0.000 0.757 49 A CB 1.715 20.281 19.000 -0.724 0.000 1.337 49 A HN -0.191 nan 8.150 nan 0.000 0.423 50 P HA 0.113 nan 4.420 nan 0.000 0.267 50 P C 0.408 177.779 177.300 0.118 0.000 1.289 50 P CA 0.268 63.391 63.100 0.038 0.000 0.866 50 P CB 0.168 31.936 31.700 0.113 0.000 1.309 51 W N -2.007 119.341 121.300 0.081 0.000 3.132 51 W HA 0.502 5.264 4.660 0.170 0.000 0.364 51 W C 0.096 176.671 176.519 0.093 0.000 1.129 51 W CA -0.222 57.167 57.345 0.074 0.000 1.815 51 W CB -0.374 29.116 29.460 0.049 0.000 1.099 51 W HN -0.148 nan 8.180 nan 0.000 0.605 52 I N 0.588 121.043 120.570 -0.193 0.000 4.557 52 I HA 0.130 4.403 4.170 0.171 0.000 0.333 52 I C 1.940 178.177 176.117 0.199 0.000 1.332 52 I CA 0.331 61.561 61.300 -0.117 0.000 1.240 52 I CB 0.184 37.985 38.000 -0.332 0.000 1.312 52 I HN -0.226 nan 8.210 nan 0.000 0.457 53 E N 0.303 120.611 120.200 0.179 0.000 2.051 53 E HA -0.154 4.299 4.350 0.171 0.000 0.192 53 E C 0.556 177.347 176.600 0.319 0.000 0.991 53 E CA 0.858 57.416 56.400 0.264 0.000 0.799 53 E CB 0.068 29.833 29.700 0.109 0.000 0.748 53 E HN 0.323 nan 8.360 nan 0.000 0.449 54 Q N 0.557 120.483 119.800 0.210 0.000 2.399 54 Q HA 0.046 4.488 4.340 0.171 0.000 0.307 54 Q C 0.403 176.498 176.000 0.158 0.000 0.933 54 Q CA 0.218 56.133 55.803 0.187 0.000 0.995 54 Q CB 1.004 29.818 28.738 0.128 0.000 1.191 54 Q HN 0.150 nan 8.270 nan 0.000 0.426 55 E N 0.636 120.935 120.200 0.164 0.000 2.216 55 E HA 0.112 4.564 4.350 0.171 0.000 0.192 55 E C 0.433 177.087 176.600 0.089 0.000 0.988 55 E CA 0.887 57.264 56.400 -0.037 0.000 0.834 55 E CB 0.238 29.605 29.700 -0.555 0.000 0.772 55 E HN 0.536 nan 8.360 nan 0.000 0.479 56 G N -0.425 108.536 108.800 0.269 0.000 2.662 56 G HA2 -0.153 3.910 3.960 0.171 0.000 0.686 56 G HA3 -0.153 3.910 3.960 0.171 0.000 0.686 56 G C -2.053 173.095 174.900 0.413 0.000 1.271 56 G CA -0.355 44.921 45.100 0.293 0.000 0.816 56 G HN 0.013 nan 8.290 nan 0.000 0.608 57 P HA -0.007 nan 4.420 nan 0.000 0.220 57 P C 1.285 178.751 177.300 0.277 0.000 1.152 57 P CA 1.549 64.869 63.100 0.367 0.000 0.812 57 P CB 0.275 32.109 31.700 0.223 0.000 0.792 58 E N -0.199 120.125 120.200 0.206 0.000 2.077 58 E HA -0.217 4.235 4.350 0.171 0.000 0.193 58 E C 2.107 178.786 176.600 0.131 0.000 0.989 58 E CA 1.126 57.617 56.400 0.152 0.000 0.800 58 E CB -1.304 28.479 29.700 0.138 0.000 0.746 58 E HN 0.188 nan 8.360 nan 0.000 0.452 59 Y N -0.572 119.724 120.300 -0.007 0.000 2.070 59 Y HA -0.236 4.417 4.550 0.171 0.000 0.280 59 Y C 1.893 177.684 175.900 -0.181 0.000 1.148 59 Y CA 2.404 60.406 58.100 -0.164 0.000 1.125 59 Y CB -0.859 37.402 38.460 -0.332 0.000 0.975 59 Y HN 0.123 nan 8.280 nan 0.000 0.492 60 W N 0.927 122.268 121.300 0.068 0.000 2.325 60 W HA -0.220 4.542 4.660 0.170 0.000 0.299 60 W C 2.108 178.580 176.519 -0.079 0.000 1.215 60 W CA 1.079 58.400 57.345 -0.041 0.000 1.244 60 W CB -0.331 29.187 29.460 0.097 0.000 1.140 60 W HN 0.140 nan 8.180 nan 0.000 0.523 61 D N -0.777 119.727 120.400 0.174 0.000 2.123 61 D HA -0.087 4.656 4.640 0.171 0.000 0.200 61 D C 2.435 178.737 176.300 0.003 0.000 0.976 61 D CA 1.719 55.776 54.000 0.094 0.000 0.831 61 D CB -1.135 39.721 40.800 0.093 0.000 0.974 61 D HN 0.187 nan 8.370 nan 0.000 0.469 62 G N 0.756 109.522 108.800 -0.057 0.000 2.432 62 G HA2 -0.223 3.839 3.960 0.171 0.000 0.219 62 G HA3 -0.223 3.839 3.960 0.171 0.000 0.219 62 G C 1.480 176.275 174.900 -0.175 0.000 1.135 62 G CA 0.555 45.590 45.100 -0.109 0.000 0.767 62 G HN 0.196 nan 8.290 nan 0.000 0.550 63 E N 0.137 120.180 120.200 -0.260 0.000 2.140 63 E HA -0.025 4.428 4.350 0.171 0.000 0.191 63 E C 2.726 179.258 176.600 -0.114 0.000 0.973 63 E CA 0.896 57.140 56.400 -0.260 0.000 0.829 63 E CB -0.434 28.993 29.700 -0.456 0.000 0.781 63 E HN 0.302 nan 8.360 nan 0.000 0.466 64 T N 1.635 116.175 114.554 -0.024 0.000 2.788 64 T HA -0.131 4.322 4.350 0.171 0.000 0.268 64 T C 1.936 176.601 174.700 -0.058 0.000 1.044 64 T CA 1.155 63.263 62.100 0.014 0.000 1.139 64 T CB -0.027 68.903 68.868 0.104 0.000 0.867 64 T HN 0.096 nan 8.240 nan 0.000 0.454 65 R N 1.151 121.621 120.500 -0.049 0.000 2.088 65 R HA -0.093 4.350 4.340 0.171 0.000 0.232 65 R C 2.453 178.702 176.300 -0.086 0.000 1.136 65 R CA 1.650 57.714 56.100 -0.060 0.000 0.926 65 R CB -0.095 30.176 30.300 -0.049 0.000 0.837 65 R HN 0.277 nan 8.270 nan 0.000 0.429 66 K N -0.391 119.959 120.400 -0.083 0.000 2.057 66 K HA -0.119 4.304 4.320 0.171 0.000 0.207 66 K C 1.927 178.541 176.600 0.025 0.000 1.049 66 K CA 1.369 57.630 56.287 -0.044 0.000 0.931 66 K CB -0.233 32.239 32.500 -0.046 0.000 0.714 66 K HN 0.100 nan 8.250 nan 0.000 0.440 67 V N 1.553 121.409 119.914 -0.098 0.000 2.970 67 V HA -0.173 4.050 4.120 0.171 0.000 0.260 67 V C 1.697 177.602 176.094 -0.315 0.000 1.100 67 V CA 1.562 63.758 62.300 -0.173 0.000 1.122 67 V CB -0.243 31.412 31.823 -0.280 0.000 0.721 67 V HN 0.246 nan 8.190 nan 0.000 0.483 68 K N -0.212 120.007 120.400 -0.302 0.000 2.167 68 K HA 0.066 4.489 4.320 0.171 0.000 0.203 68 K C 2.224 178.693 176.600 -0.220 0.000 1.052 68 K CA 1.104 57.219 56.287 -0.287 0.000 0.956 68 K CB -0.219 32.175 32.500 -0.176 0.000 0.735 68 K HN 0.529 nan 8.250 nan 0.000 0.451 69 A N 1.255 123.976 122.820 -0.165 0.000 1.858 69 A HA -0.215 4.207 4.320 0.171 0.000 0.216 69 A C 1.757 179.195 177.584 -0.243 0.000 1.190 69 A CA 1.638 53.565 52.037 -0.185 0.000 0.617 69 A CB -0.935 17.956 19.000 -0.181 0.000 0.827 69 A HN 0.285 nan 8.150 nan 0.000 0.443 70 H N -0.439 118.454 119.070 -0.296 0.000 2.267 70 H HA -0.172 4.485 4.556 0.169 0.000 0.291 70 H C 2.709 177.719 175.328 -0.530 0.000 1.094 70 H CA 2.463 58.306 56.048 -0.341 0.000 1.227 70 H CB -0.262 29.335 29.762 -0.276 0.000 1.351 70 H HN 0.542 nan 8.280 nan 0.000 0.483 71 S N -0.330 114.916 115.700 -0.757 0.000 2.365 71 S HA -0.306 4.267 4.470 0.171 0.000 0.225 71 S C 2.222 176.511 174.600 -0.518 0.000 1.039 71 S CA 1.920 59.369 58.200 -1.251 0.000 1.033 71 S CB -0.228 62.426 63.200 -0.910 0.000 0.887 71 S HN 0.434 nan 8.310 nan 0.000 0.447 72 Q N 0.462 120.071 119.800 -0.318 0.000 2.124 72 Q HA -0.031 4.411 4.340 0.171 0.000 0.202 72 Q C 2.102 178.010 176.000 -0.153 0.000 0.977 72 Q CA 2.285 57.979 55.803 -0.183 0.000 0.850 72 Q CB -1.063 27.588 28.738 -0.144 0.000 0.901 72 Q HN 0.576 nan 8.270 nan 0.000 0.429 73 T N 0.036 114.472 114.554 -0.197 0.000 2.788 73 T HA -0.133 4.320 4.350 0.171 0.000 0.268 73 T C 1.305 175.927 174.700 -0.129 0.000 1.044 73 T CA 1.316 63.308 62.100 -0.179 0.000 1.139 73 T CB -0.280 68.435 68.868 -0.255 0.000 0.867 73 T HN 0.419 nan 8.240 nan 0.000 0.454 74 H N 0.614 119.626 119.070 -0.096 0.000 2.395 74 H HA 0.134 4.790 4.556 0.167 0.000 0.299 74 H C 2.603 177.941 175.328 0.016 0.000 1.070 74 H CA 1.024 57.087 56.048 0.025 0.000 1.356 74 H CB -0.053 29.759 29.762 0.084 0.000 1.401 74 H HN 0.236 nan 8.280 nan 0.000 0.524 75 R N 0.497 121.040 120.500 0.072 0.000 2.094 75 R HA -0.139 4.304 4.340 0.171 0.000 0.239 75 R C 2.300 178.613 176.300 0.021 0.000 1.137 75 R CA 1.814 57.939 56.100 0.041 0.000 0.943 75 R CB -0.164 30.128 30.300 -0.013 0.000 0.850 75 R HN 0.074 nan 8.270 nan 0.000 0.433 76 V N 1.192 121.097 119.914 -0.016 0.000 2.295 76 V HA -0.247 3.976 4.120 0.171 0.000 0.246 76 V C 1.781 177.844 176.094 -0.053 0.000 1.049 76 V CA 2.033 64.308 62.300 -0.042 0.000 1.024 76 V CB -0.625 31.160 31.823 -0.063 0.000 0.648 76 V HN 0.330 nan 8.190 nan 0.000 0.447 77 D N 0.486 120.869 120.400 -0.027 0.000 2.126 77 D HA -0.214 4.528 4.640 0.171 0.000 0.190 77 D C 2.143 178.407 176.300 -0.060 0.000 1.001 77 D CA 1.551 55.528 54.000 -0.039 0.000 0.841 77 D CB -0.536 40.332 40.800 0.113 0.000 0.949 77 D HN 0.336 nan 8.370 nan 0.000 0.446 78 L N 0.294 121.544 121.223 0.046 0.000 2.064 78 L HA -0.211 4.231 4.340 0.171 0.000 0.216 78 L C 2.503 179.358 176.870 -0.026 0.000 1.077 78 L CA 1.699 56.575 54.840 0.060 0.000 0.766 78 L CB -0.641 41.487 42.059 0.115 0.000 0.890 78 L HN 0.144 nan 8.230 nan 0.000 0.435 79 G N -1.883 106.885 108.800 -0.054 0.000 2.408 79 G HA2 -0.161 3.902 3.960 0.171 0.000 0.215 79 G HA3 -0.161 3.902 3.960 0.171 0.000 0.215 79 G C 1.559 176.354 174.900 -0.175 0.000 1.156 79 G CA 0.943 45.993 45.100 -0.084 0.000 0.793 79 G HN 0.257 nan 8.290 nan 0.000 0.535 80 T N 1.439 115.843 114.554 -0.250 0.000 2.701 80 T HA -0.016 4.436 4.350 0.171 0.000 0.263 80 T C 2.439 176.701 174.700 -0.729 0.000 1.040 80 T CA 0.773 62.603 62.100 -0.449 0.000 1.147 80 T CB -0.247 68.360 68.868 -0.434 0.000 0.865 80 T HN 0.106 nan 8.240 nan 0.000 0.426 81 L N 0.668 121.525 121.223 -0.610 0.000 2.079 81 L HA -0.118 4.325 4.340 0.171 0.000 0.210 81 L C 2.802 179.491 176.870 -0.301 0.000 1.081 81 L CA 1.318 55.776 54.840 -0.637 0.000 0.752 81 L CB -0.442 41.084 42.059 -0.888 0.000 0.896 81 L HN 0.182 nan 8.230 nan 0.000 0.433 82 R N 0.217 120.598 120.500 -0.198 0.000 2.091 82 R HA -0.154 4.289 4.340 0.171 0.000 0.238 82 R C 2.186 178.478 176.300 -0.013 0.000 1.136 82 R CA 1.552 57.625 56.100 -0.046 0.000 0.959 82 R CB -0.516 29.750 30.300 -0.056 0.000 0.856 82 R HN 0.376 nan 8.270 nan 0.000 0.437 83 G N -0.808 107.923 108.800 -0.115 0.000 2.509 83 G HA2 -0.217 3.845 3.960 0.171 0.000 0.218 83 G HA3 -0.217 3.845 3.960 0.171 0.000 0.218 83 G C 0.775 175.718 174.900 0.073 0.000 1.124 83 G CA 0.328 45.398 45.100 -0.051 0.000 0.776 83 G HN 0.283 nan 8.290 nan 0.000 0.547 84 Y N -0.366 119.883 120.300 -0.085 0.000 2.206 84 Y HA 0.102 4.750 4.550 0.163 0.000 0.292 84 Y C 1.991 177.738 175.900 -0.255 0.000 1.123 84 Y CA -0.151 57.821 58.100 -0.213 0.000 1.142 84 Y CB -0.658 37.606 38.460 -0.327 0.000 1.006 84 Y HN 0.307 nan 8.280 nan 0.000 0.518 85 Y N -0.364 120.046 120.300 0.183 0.000 2.466 85 Y HA 0.132 4.750 4.550 0.113 0.000 0.272 85 Y C 0.622 176.578 175.900 0.092 0.000 1.169 85 Y CA -0.307 57.881 58.100 0.147 0.000 1.285 85 Y CB -0.541 38.041 38.460 0.202 0.000 1.078 85 Y HN 0.045 nan 8.280 nan 0.000 0.523 86 N N 1.985 120.791 118.700 0.176 0.000 2.650 86 N HA -0.235 4.608 4.740 0.171 0.000 0.272 86 N C -0.856 174.722 175.510 0.113 0.000 1.058 86 N CA 0.436 53.552 53.050 0.110 0.000 0.765 86 N CB -0.494 38.042 38.487 0.082 0.000 0.902 86 N HN 0.475 nan 8.380 nan 0.000 0.551 87 Q N -0.217 119.641 119.800 0.097 0.000 2.241 87 Q HA 0.573 5.016 4.340 0.171 0.000 0.262 87 Q C 0.125 176.166 176.000 0.069 0.000 1.014 87 Q CA -0.751 55.103 55.803 0.086 0.000 0.885 87 Q CB 1.192 29.953 28.738 0.038 0.000 1.311 87 Q HN 0.520 nan 8.270 nan 0.000 0.461 88 S N 0.342 116.095 115.700 0.088 0.000 2.584 88 S HA -0.003 4.570 4.470 0.171 0.000 0.270 88 S C 0.448 175.095 174.600 0.079 0.000 1.346 88 S CA -0.511 57.733 58.200 0.074 0.000 1.018 88 S CB 0.453 63.696 63.200 0.072 0.000 0.899 88 S HN 0.721 nan 8.310 nan 0.000 0.542 89 E N -0.105 120.131 120.200 0.060 0.000 2.335 89 E HA 0.262 4.715 4.350 0.171 0.000 0.191 89 E C 0.796 177.437 176.600 0.069 0.000 1.077 89 E CA 0.194 56.631 56.400 0.062 0.000 1.010 89 E CB -0.182 29.542 29.700 0.040 0.000 1.141 89 E HN 0.711 nan 8.360 nan 0.000 0.452 90 A N 0.769 123.634 122.820 0.076 0.000 2.167 90 A HA 0.362 4.785 4.320 0.171 0.000 0.208 90 A C 1.280 178.903 177.584 0.065 0.000 1.198 90 A CA 0.436 52.509 52.037 0.060 0.000 0.863 90 A CB 0.265 19.292 19.000 0.045 0.000 0.904 90 A HN 0.283 nan 8.150 nan 0.000 0.484 91 G N -0.440 108.423 108.800 0.105 0.000 2.451 91 G HA2 0.438 4.501 3.960 0.171 0.000 0.303 91 G HA3 0.438 4.501 3.960 0.171 0.000 0.303 91 G C -0.255 174.685 174.900 0.066 0.000 1.166 91 G CA 0.029 45.166 45.100 0.063 0.000 0.884 91 G HN 0.145 nan 8.290 nan 0.000 0.514 92 S N -0.277 115.361 115.700 -0.103 0.000 2.525 92 S HA 0.571 5.144 4.470 0.171 0.000 0.278 92 S C -0.731 173.669 174.600 -0.334 0.000 1.234 92 S CA -0.486 57.657 58.200 -0.096 0.000 1.058 92 S CB 0.342 63.495 63.200 -0.078 0.000 0.983 92 S HN 0.606 nan 8.310 nan 0.000 0.495 93 H N 0.539 119.596 119.070 -0.020 0.000 2.930 93 H HA 0.446 5.100 4.556 0.164 0.000 0.371 93 H C -0.743 174.567 175.328 -0.030 0.000 1.169 93 H CA -0.549 55.457 56.048 -0.070 0.000 1.157 93 H CB 1.978 31.716 29.762 -0.039 0.000 1.789 93 H HN 0.484 nan 8.280 nan 0.000 0.547 94 T N 2.103 116.670 114.554 0.022 0.000 2.856 94 T HA 0.563 5.015 4.350 0.171 0.000 0.283 94 T C -0.631 174.137 174.700 0.113 0.000 1.008 94 T CA -0.713 61.411 62.100 0.040 0.000 0.997 94 T CB 1.411 70.268 68.868 -0.019 0.000 0.992 94 T HN 0.188 nan 8.240 nan 0.000 0.454 95 V N 2.747 122.739 119.914 0.129 0.000 2.769 95 V HA 0.579 4.801 4.120 0.171 0.000 0.312 95 V C -0.666 175.414 176.094 -0.024 0.000 1.061 95 V CA -0.837 61.532 62.300 0.114 0.000 0.931 95 V CB 2.081 34.011 31.823 0.178 0.000 1.010 95 V HN 0.854 nan 8.190 nan 0.000 0.433 96 Q N 2.663 122.410 119.800 -0.087 0.000 2.379 96 Q HA 0.668 5.111 4.340 0.171 0.000 0.278 96 Q C -1.119 174.846 176.000 -0.059 0.000 1.068 96 Q CA -0.819 54.962 55.803 -0.036 0.000 0.816 96 Q CB 3.463 32.223 28.738 0.036 0.000 1.387 96 Q HN 0.626 nan 8.270 nan 0.000 0.413 97 R N 2.191 122.757 120.500 0.109 0.000 2.564 97 R HA 0.559 5.001 4.340 0.171 0.000 0.284 97 R C -1.741 174.685 176.300 0.211 0.000 1.031 97 R CA -0.517 55.718 56.100 0.226 0.000 0.904 97 R CB 1.659 32.276 30.300 0.529 0.000 1.199 97 R HN 0.593 nan 8.270 nan 0.000 0.443 98 M N 5.714 125.358 119.600 0.072 0.000 2.263 98 M HA 0.323 4.905 4.480 0.171 0.000 0.295 98 M C -2.014 174.343 176.300 0.096 0.000 1.028 98 M CA -0.663 54.545 55.300 -0.153 0.000 0.921 98 M CB 1.643 34.061 32.600 -0.304 0.000 1.601 98 M HN 0.702 nan 8.290 nan 0.000 0.440 99 Y N 1.962 122.379 120.300 0.195 0.000 2.609 99 Y HA 0.981 5.631 4.550 0.168 0.000 0.342 99 Y C -0.369 175.688 175.900 0.261 0.000 1.058 99 Y CA -0.683 57.620 58.100 0.339 0.000 1.055 99 Y CB 1.353 40.149 38.460 0.560 0.000 1.292 99 Y HN 0.886 nan 8.280 nan 0.000 0.476 100 G N -0.741 108.199 108.800 0.234 0.000 2.315 100 G HA2 0.470 4.533 3.960 0.171 0.000 0.294 100 G HA3 0.470 4.533 3.960 0.171 0.000 0.294 100 G C -1.741 172.724 174.900 -0.725 0.000 1.300 100 G CA -0.471 44.594 45.100 -0.058 0.000 0.843 100 G HN 1.611 nan 8.290 nan 0.000 0.527 101 c N -0.777 117.607 118.600 -0.361 0.000 2.994 101 c HA 0.903 5.576 4.570 0.171 0.000 0.305 101 c C -1.164 172.888 174.090 -0.063 0.000 1.251 101 c CA -1.252 54.913 56.329 -0.273 0.000 1.478 101 c CB 1.777 44.278 42.510 -0.015 0.000 1.922 101 c HN 0.754 nan 8.230 nan 0.000 0.472 102 D N 1.014 121.354 120.400 -0.101 0.000 2.252 102 D HA 0.670 5.412 4.640 0.171 0.000 0.245 102 D C -0.312 175.884 176.300 -0.172 0.000 1.009 102 D CA -0.019 53.950 54.000 -0.051 0.000 0.870 102 D CB 2.252 43.056 40.800 0.007 0.000 1.251 102 D HN 0.862 nan 8.370 nan 0.000 0.460 103 V N -1.622 118.253 119.914 -0.065 0.000 2.769 103 V HA 0.882 5.105 4.120 0.171 0.000 0.312 103 V C 0.677 176.790 176.094 0.032 0.000 1.061 103 V CA -0.852 61.430 62.300 -0.030 0.000 0.931 103 V CB 1.422 33.250 31.823 0.008 0.000 1.010 103 V HN 0.531 nan 8.190 nan 0.000 0.433 104 G N 1.448 110.283 108.800 0.059 0.000 2.525 104 G HA2 0.341 4.404 3.960 0.171 0.000 0.276 104 G HA3 0.341 4.404 3.960 0.171 0.000 0.276 104 G C 0.888 175.891 174.900 0.172 0.000 1.388 104 G CA 0.182 45.328 45.100 0.078 0.000 1.050 104 G HN 0.967 nan 8.290 nan 0.000 0.520 105 S N 0.439 116.221 115.700 0.137 0.000 2.419 105 S HA -0.143 4.429 4.470 0.171 0.000 0.233 105 S C 1.930 176.674 174.600 0.240 0.000 1.016 105 S CA 1.717 60.024 58.200 0.178 0.000 0.974 105 S CB -0.260 62.992 63.200 0.087 0.000 0.786 105 S HN 0.783 nan 8.310 nan 0.000 0.492 106 D N -1.192 119.320 120.400 0.186 0.000 2.317 106 D HA -0.130 4.612 4.640 0.171 0.000 0.211 106 D C 0.130 176.603 176.300 0.288 0.000 0.966 106 D CA 0.232 54.314 54.000 0.136 0.000 0.876 106 D CB -0.387 40.466 40.800 0.089 0.000 0.927 106 D HN 0.449 nan 8.370 nan 0.000 0.519 107 W N 0.047 121.373 121.300 0.044 0.000 1.814 107 W HA -0.190 4.574 4.660 0.172 0.000 0.259 107 W C -0.217 176.326 176.519 0.039 0.000 1.042 107 W CA -0.591 56.775 57.345 0.035 0.000 0.450 107 W CB -2.070 27.388 29.460 -0.004 0.000 2.061 107 W HN 0.014 nan 8.180 nan 0.000 1.213 108 R N 0.651 121.298 120.500 0.245 0.000 2.312 108 R HA 0.349 4.791 4.340 0.171 0.000 0.311 108 R C 0.362 176.769 176.300 0.177 0.000 1.004 108 R CA -1.067 55.147 56.100 0.189 0.000 0.902 108 R CB 0.430 30.817 30.300 0.146 0.000 1.073 108 R HN -0.142 nan 8.270 nan 0.000 0.457 109 F N 2.955 122.935 119.950 0.050 0.000 2.569 109 F HA -0.280 4.349 4.527 0.169 0.000 0.372 109 F C 0.533 176.356 175.800 0.039 0.000 1.053 109 F CA 0.742 58.760 58.000 0.030 0.000 1.282 109 F CB 0.491 39.496 39.000 0.009 0.000 0.956 109 F HN 0.467 nan 8.300 nan 0.000 0.591 110 L N 5.200 125.909 121.223 -0.856 0.000 3.031 110 L HA 0.424 4.866 4.340 0.171 0.000 0.167 110 L C 0.051 176.475 176.870 -0.744 0.000 1.203 110 L CA 0.931 55.452 54.840 -0.533 0.000 0.857 110 L CB -0.298 41.588 42.059 -0.289 0.000 1.368 110 L HN 0.758 nan 8.230 nan 0.000 0.534 111 R N -1.111 118.860 120.500 -0.882 0.000 2.752 111 R HA 0.686 5.128 4.340 0.171 0.000 0.271 111 R C -1.058 175.057 176.300 -0.309 0.000 1.026 111 R CA -0.443 55.387 56.100 -0.450 0.000 0.901 111 R CB 1.021 31.303 30.300 -0.030 0.000 1.243 111 R HN 0.209 nan 8.270 nan 0.000 0.463 112 G N 0.237 109.095 108.800 0.097 0.000 2.680 112 G HA2 0.736 4.799 3.960 0.171 0.000 0.290 112 G HA3 0.736 4.799 3.960 0.171 0.000 0.290 112 G C -1.860 173.064 174.900 0.041 0.000 1.355 112 G CA -0.932 44.116 45.100 -0.087 0.000 0.903 112 G HN 0.601 nan 8.290 nan 0.000 0.474 113 Y N -1.518 118.916 120.300 0.223 0.000 2.592 113 Y HA 0.734 5.386 4.550 0.170 0.000 0.334 113 Y C -1.002 175.117 175.900 0.365 0.000 1.136 113 Y CA -1.417 56.820 58.100 0.228 0.000 1.042 113 Y CB 1.959 40.515 38.460 0.160 0.000 1.325 113 Y HN 0.711 nan 8.280 nan 0.000 0.457 114 H N 2.543 121.867 119.070 0.422 0.000 3.275 114 H HA 0.311 4.969 4.556 0.170 0.000 0.326 114 H C -1.775 173.858 175.328 0.507 0.000 1.096 114 H CA -0.495 55.841 56.048 0.480 0.000 1.579 114 H CB 1.365 31.384 29.762 0.428 0.000 1.834 114 H HN 0.861 nan 8.280 nan 0.000 0.510 115 Q N 4.200 124.097 119.800 0.162 0.000 2.309 115 Q HA 0.254 4.696 4.340 0.171 0.000 0.264 115 Q C -1.224 174.917 176.000 0.235 0.000 1.008 115 Q CA -0.755 55.199 55.803 0.252 0.000 0.853 115 Q CB 2.980 31.843 28.738 0.207 0.000 1.314 115 Q HN 0.626 nan 8.270 nan 0.000 0.448 116 Y N 0.031 120.503 120.300 0.286 0.000 2.442 116 Y HA 0.638 5.280 4.550 0.153 0.000 0.344 116 Y C -1.374 174.743 175.900 0.361 0.000 0.976 116 Y CA -0.650 57.657 58.100 0.343 0.000 1.040 116 Y CB 1.892 40.641 38.460 0.482 0.000 1.228 116 Y HN 0.727 nan 8.280 nan 0.000 0.451 117 A N 4.057 127.084 122.820 0.345 0.000 2.498 117 A HA 0.670 5.093 4.320 0.171 0.000 0.298 117 A C -2.635 175.175 177.584 0.376 0.000 1.075 117 A CA -0.571 51.691 52.037 0.375 0.000 0.714 117 A CB 1.342 20.475 19.000 0.221 0.000 1.299 117 A HN 0.652 nan 8.150 nan 0.000 0.407 118 Y N 1.070 121.503 120.300 0.222 0.000 2.338 118 Y HA 0.455 5.087 4.550 0.136 0.000 0.333 118 Y C -0.394 175.544 175.900 0.063 0.000 0.968 118 Y CA -0.984 57.181 58.100 0.109 0.000 1.123 118 Y CB 1.192 39.691 38.460 0.065 0.000 1.165 118 Y HN 0.888 nan 8.280 nan 0.000 0.452 119 D N 4.422 124.654 120.400 -0.280 0.000 2.723 119 D HA -0.167 4.576 4.640 0.171 0.000 0.236 119 D C 1.183 177.421 176.300 -0.105 0.000 1.138 119 D CA 2.001 55.831 54.000 -0.285 0.000 0.676 119 D CB -1.142 39.377 40.800 -0.468 0.000 1.069 119 D HN 1.226 nan 8.370 nan 0.000 0.430 120 G N -0.922 107.865 108.800 -0.023 0.000 2.199 120 G HA2 -0.374 3.688 3.960 0.171 0.000 0.254 120 G HA3 -0.374 3.688 3.960 0.171 0.000 0.254 120 G C 0.404 175.336 174.900 0.054 0.000 0.982 120 G CA 0.812 45.919 45.100 0.012 0.000 0.632 120 G HN 0.624 nan 8.290 nan 0.000 0.529 121 K N 0.756 121.207 120.400 0.085 0.000 2.318 121 K HA 0.516 4.938 4.320 0.171 0.000 0.249 121 K C -0.658 176.070 176.600 0.214 0.000 0.942 121 K CA -0.877 55.485 56.287 0.125 0.000 0.808 121 K CB 0.996 33.559 32.500 0.106 0.000 1.189 121 K HN 0.017 nan 8.250 nan 0.000 0.428 122 D N 2.011 122.534 120.400 0.206 0.000 2.478 122 D HA -0.048 4.694 4.640 0.171 0.000 0.234 122 D C -0.159 176.356 176.300 0.358 0.000 1.154 122 D CA 0.674 54.831 54.000 0.262 0.000 0.874 122 D CB 0.433 41.350 40.800 0.196 0.000 1.198 122 D HN 0.487 nan 8.370 nan 0.000 0.455 123 Y N 1.356 121.825 120.300 0.281 0.000 2.972 123 Y HA 0.398 5.033 4.550 0.142 0.000 0.229 123 Y C -0.130 175.889 175.900 0.199 0.000 0.980 123 Y CA -0.145 58.121 58.100 0.276 0.000 1.475 123 Y CB 0.693 39.386 38.460 0.389 0.000 1.459 123 Y HN 0.412 nan 8.280 nan 0.000 0.460 124 I N 1.044 121.841 120.570 0.379 0.000 2.752 124 I HA 0.695 4.968 4.170 0.171 0.000 0.295 124 I C -1.884 174.559 176.117 0.544 0.000 1.219 124 I CA -0.953 60.519 61.300 0.288 0.000 1.030 124 I CB 2.006 40.049 38.000 0.073 0.000 1.259 124 I HN 0.198 nan 8.210 nan 0.000 0.423 125 A N 6.647 129.799 122.820 0.553 0.000 2.422 125 A HA 0.641 5.064 4.320 0.171 0.000 0.302 125 A C -1.527 176.400 177.584 0.572 0.000 1.041 125 A CA -0.553 51.828 52.037 0.575 0.000 0.708 125 A CB 1.567 20.783 19.000 0.360 0.000 1.257 125 A HN 0.650 nan 8.150 nan 0.000 0.414 126 L N 1.675 123.167 121.223 0.448 0.000 2.455 126 L HA 0.267 4.710 4.340 0.171 0.000 0.272 126 L C 0.490 177.371 176.870 0.017 0.000 1.174 126 L CA 0.676 55.448 54.840 -0.114 0.000 0.869 126 L CB -0.058 41.859 42.059 -0.236 0.000 1.130 126 L HN 0.720 nan 8.230 nan 0.000 0.474 127 K N 2.843 123.204 120.400 -0.065 0.000 2.180 127 K HA 0.055 4.478 4.320 0.171 0.000 0.251 127 K C 1.028 177.637 176.600 0.014 0.000 1.014 127 K CA 0.065 56.357 56.287 0.008 0.000 0.913 127 K CB 0.456 32.956 32.500 0.000 0.000 1.008 127 K HN 0.687 nan 8.250 nan 0.000 0.490 128 E N 1.244 121.475 120.200 0.052 0.000 2.267 128 E HA -0.237 4.216 4.350 0.171 0.000 0.197 128 E C 0.655 177.292 176.600 0.062 0.000 0.998 128 E CA 1.571 58.017 56.400 0.077 0.000 0.830 128 E CB 0.101 29.847 29.700 0.076 0.000 0.751 128 E HN 0.630 nan 8.360 nan 0.000 0.491 129 D N 0.294 120.709 120.400 0.024 0.000 2.371 129 D HA -0.174 4.568 4.640 0.171 0.000 0.221 129 D C 1.171 177.460 176.300 -0.019 0.000 0.986 129 D CA 0.309 54.316 54.000 0.012 0.000 0.899 129 D CB -0.389 40.411 40.800 -0.001 0.000 0.902 129 D HN 0.369 nan 8.370 nan 0.000 0.530 130 L N -0.982 120.210 121.223 -0.052 0.000 4.179 130 L HA -0.297 4.146 4.340 0.171 0.000 0.418 130 L C 0.696 177.465 176.870 -0.167 0.000 1.168 130 L CA 1.102 55.878 54.840 -0.106 0.000 0.972 130 L CB -1.435 40.600 42.059 -0.040 0.000 2.005 130 L HN 0.460 nan 8.230 nan 0.000 0.935 131 R N -1.720 118.669 120.500 -0.185 0.000 2.494 131 R HA 0.325 4.768 4.340 0.171 0.000 0.400 131 R C -0.068 176.121 176.300 -0.185 0.000 0.856 131 R CA 0.406 56.405 56.100 -0.169 0.000 1.112 131 R CB 0.601 30.861 30.300 -0.066 0.000 1.697 131 R HN 0.204 nan 8.270 nan 0.000 0.544 132 S N -0.523 115.008 115.700 -0.282 0.000 2.564 132 S HA 0.638 5.211 4.470 0.171 0.000 0.274 132 S C -1.272 173.150 174.600 -0.297 0.000 1.124 132 S CA -0.872 57.215 58.200 -0.187 0.000 0.869 132 S CB 1.162 64.337 63.200 -0.041 0.000 1.105 132 S HN 0.295 nan 8.310 nan 0.000 0.472 133 W N 0.700 122.058 121.300 0.096 0.000 2.570 133 W HA 0.610 5.368 4.660 0.164 0.000 0.337 133 W C -0.250 176.312 176.519 0.073 0.000 1.067 133 W CA -0.540 56.874 57.345 0.115 0.000 1.229 133 W CB 1.987 31.526 29.460 0.132 0.000 1.355 133 W HN 0.581 nan 8.180 nan 0.000 0.555 134 T N 2.583 117.340 114.554 0.339 0.000 2.772 134 T HA 0.586 5.039 4.350 0.171 0.000 0.288 134 T C -0.407 174.380 174.700 0.145 0.000 0.994 134 T CA -0.470 61.746 62.100 0.193 0.000 0.951 134 T CB 0.676 69.639 68.868 0.159 0.000 0.933 134 T HN 0.470 nan 8.240 nan 0.000 0.447 135 A N 2.424 125.265 122.820 0.036 0.000 2.256 135 A HA 0.738 5.160 4.320 0.171 0.000 0.317 135 A C 1.403 178.925 177.584 -0.104 0.000 1.318 135 A CA -0.547 51.428 52.037 -0.104 0.000 0.894 135 A CB 0.340 19.210 19.000 -0.217 0.000 1.165 135 A HN 0.946 nan 8.150 nan 0.000 0.525 136 A N 2.582 125.343 122.820 -0.099 0.000 1.892 136 A HA 0.031 4.453 4.320 0.171 0.000 0.218 136 A C 1.082 178.640 177.584 -0.044 0.000 1.188 136 A CA 2.319 54.339 52.037 -0.028 0.000 0.631 136 A CB -0.422 18.606 19.000 0.046 0.000 0.822 136 A HN 0.905 nan 8.150 nan 0.000 0.447 137 D N -4.650 115.681 120.400 -0.116 0.000 3.096 137 D HA 0.364 5.107 4.640 0.171 0.000 0.277 137 D C 0.604 176.791 176.300 -0.188 0.000 1.256 137 D CA -0.360 53.586 54.000 -0.091 0.000 1.044 137 D CB -0.276 40.532 40.800 0.012 0.000 1.318 137 D HN -0.099 nan 8.370 nan 0.000 0.622 138 M N 0.102 119.594 119.600 -0.180 0.000 2.287 138 M HA 0.358 4.940 4.480 0.171 0.000 0.266 138 M C 1.796 177.870 176.300 -0.376 0.000 1.079 138 M CA 1.744 56.900 55.300 -0.239 0.000 1.146 138 M CB -1.011 31.482 32.600 -0.178 0.000 1.374 138 M HN 0.566 nan 8.290 nan 0.000 0.435 139 A N -0.371 122.193 122.820 -0.427 0.000 1.877 139 A HA 0.031 4.454 4.320 0.171 0.000 0.216 139 A C 2.256 179.471 177.584 -0.616 0.000 1.186 139 A CA 1.909 53.583 52.037 -0.605 0.000 0.620 139 A CB -1.322 17.352 19.000 -0.545 0.000 0.822 139 A HN 0.538 nan 8.150 nan 0.000 0.443 140 A N -1.314 121.082 122.820 -0.706 0.000 2.172 140 A HA -0.091 4.331 4.320 0.171 0.000 0.216 140 A C 2.032 179.213 177.584 -0.673 0.000 1.154 140 A CA 1.265 52.667 52.037 -1.059 0.000 0.701 140 A CB -0.350 17.896 19.000 -1.257 0.000 0.789 140 A HN 0.547 nan 8.150 nan 0.000 0.465 141 Q N -0.501 118.958 119.800 -0.568 0.000 2.046 141 Q HA -0.124 4.319 4.340 0.171 0.000 0.200 141 Q C 2.155 177.687 176.000 -0.780 0.000 0.975 141 Q CA 2.074 57.514 55.803 -0.605 0.000 0.836 141 Q CB -0.885 27.545 28.738 -0.515 0.000 0.896 141 Q HN 0.645 nan 8.270 nan 0.000 0.428 142 T N 1.048 115.210 114.554 -0.653 0.000 2.684 142 T HA -0.132 4.320 4.350 0.171 0.000 0.267 142 T C 1.937 176.370 174.700 -0.445 0.000 1.036 142 T CA 1.930 63.718 62.100 -0.520 0.000 1.148 142 T CB -0.377 68.132 68.868 -0.599 0.000 0.863 142 T HN 0.352 nan 8.240 nan 0.000 0.436 143 T N 1.678 115.918 114.554 -0.523 0.000 2.708 143 T HA -0.090 4.363 4.350 0.171 0.000 0.266 143 T C 1.932 176.144 174.700 -0.815 0.000 1.037 143 T CA 1.295 62.981 62.100 -0.690 0.000 1.146 143 T CB -0.206 68.200 68.868 -0.771 0.000 0.865 143 T HN 0.407 nan 8.240 nan 0.000 0.435 144 K N 0.493 120.489 120.400 -0.674 0.000 2.015 144 K HA -0.242 4.180 4.320 0.171 0.000 0.216 144 K C 2.132 178.596 176.600 -0.226 0.000 1.052 144 K CA 1.965 57.964 56.287 -0.480 0.000 0.937 144 K CB -0.331 31.976 32.500 -0.321 0.000 0.719 144 K HN 0.586 nan 8.250 nan 0.000 0.446 145 H N -0.419 118.520 119.070 -0.218 0.000 2.390 145 H HA -0.157 4.508 4.556 0.181 0.000 0.298 145 H C 2.291 177.543 175.328 -0.127 0.000 1.106 145 H CA 1.589 57.555 56.048 -0.137 0.000 1.297 145 H CB 0.077 29.757 29.762 -0.137 0.000 1.375 145 H HN 0.243 nan 8.280 nan 0.000 0.509 146 K N 0.260 120.614 120.400 -0.077 0.000 2.002 146 K HA -0.175 4.248 4.320 0.171 0.000 0.209 146 K C 1.624 178.249 176.600 0.042 0.000 1.048 146 K CA 1.410 57.648 56.287 -0.081 0.000 0.930 146 K CB 0.015 32.380 32.500 -0.224 0.000 0.714 146 K HN 0.279 nan 8.250 nan 0.000 0.438 147 W N 1.781 122.950 121.300 -0.219 0.000 2.519 147 W HA 0.006 4.773 4.660 0.179 0.000 0.266 147 W C 1.598 178.084 176.519 -0.056 0.000 1.253 147 W CA 0.496 57.706 57.345 -0.224 0.000 1.274 147 W CB -0.308 28.812 29.460 -0.567 0.000 1.114 147 W HN 0.292 nan 8.180 nan 0.000 0.596 148 E N 0.042 120.347 120.200 0.174 0.000 2.072 148 E HA -0.098 4.355 4.350 0.171 0.000 0.190 148 E C 2.372 178.931 176.600 -0.069 0.000 0.982 148 E CA 1.261 57.723 56.400 0.103 0.000 0.803 148 E CB -0.364 29.403 29.700 0.113 0.000 0.755 148 E HN 0.063 nan 8.360 nan 0.000 0.453 149 A N 1.479 124.291 122.820 -0.013 0.000 1.908 149 A HA -0.119 4.303 4.320 0.171 0.000 0.218 149 A C 2.248 179.837 177.584 0.009 0.000 1.181 149 A CA 1.789 53.811 52.037 -0.024 0.000 0.627 149 A CB -0.444 18.564 19.000 0.014 0.000 0.818 149 A HN 0.270 nan 8.150 nan 0.000 0.445 150 A N -2.351 120.509 122.820 0.067 0.000 2.307 150 A HA 0.293 4.716 4.320 0.171 0.000 0.218 150 A C 0.544 178.242 177.584 0.189 0.000 1.228 150 A CA 0.295 52.407 52.037 0.126 0.000 0.857 150 A CB -0.607 18.452 19.000 0.100 0.000 0.897 150 A HN 0.600 nan 8.150 nan 0.000 0.495 151 H N -1.409 117.710 119.070 0.083 0.000 2.741 151 H HA -0.153 4.507 4.556 0.173 0.000 0.305 151 H C 1.258 176.617 175.328 0.052 0.000 1.169 151 H CA 0.533 56.626 56.048 0.076 0.000 1.144 151 H CB -1.930 27.852 29.762 0.033 0.000 1.397 151 H HN 0.324 nan 8.280 nan 0.000 0.409 152 V N 0.110 120.103 119.914 0.132 0.000 2.287 152 V HA -0.316 3.907 4.120 0.171 0.000 0.248 152 V C 2.687 178.820 176.094 0.065 0.000 1.053 152 V CA 2.261 64.553 62.300 -0.012 0.000 1.027 152 V CB -0.700 30.944 31.823 -0.299 0.000 0.646 152 V HN 0.712 nan 8.190 nan 0.000 0.447 153 A N -0.526 122.429 122.820 0.224 0.000 2.024 153 A HA -0.251 4.172 4.320 0.171 0.000 0.220 153 A C 2.158 179.730 177.584 -0.019 0.000 1.164 153 A CA 1.909 53.959 52.037 0.021 0.000 0.643 153 A CB -0.442 18.479 19.000 -0.130 0.000 0.806 153 A HN 0.674 nan 8.150 nan 0.000 0.451 154 E N -0.804 119.421 120.200 0.041 0.000 2.216 154 E HA -0.152 4.301 4.350 0.171 0.000 0.192 154 E C 2.138 178.734 176.600 -0.007 0.000 0.988 154 E CA 1.116 57.532 56.400 0.026 0.000 0.834 154 E CB -0.076 29.672 29.700 0.080 0.000 0.772 154 E HN 0.777 nan 8.360 nan 0.000 0.479 155 Q N 0.307 120.098 119.800 -0.016 0.000 2.204 155 Q HA 0.057 4.500 4.340 0.171 0.000 0.198 155 Q C 2.216 178.196 176.000 -0.034 0.000 0.946 155 Q CA 0.266 56.048 55.803 -0.035 0.000 0.859 155 Q CB 0.160 28.861 28.738 -0.061 0.000 0.946 155 Q HN 0.207 nan 8.270 nan 0.000 0.474 156 L N 0.926 122.109 121.223 -0.066 0.000 2.079 156 L HA -0.212 4.230 4.340 0.171 0.000 0.210 156 L C 2.608 179.484 176.870 0.009 0.000 1.081 156 L CA 1.314 56.117 54.840 -0.061 0.000 0.752 156 L CB -0.075 41.903 42.059 -0.134 0.000 0.896 156 L HN 0.145 nan 8.230 nan 0.000 0.433 157 R N -0.394 120.085 120.500 -0.036 0.000 2.090 157 R HA -0.111 4.332 4.340 0.171 0.000 0.228 157 R C 2.159 178.415 176.300 -0.073 0.000 1.110 157 R CA 1.172 57.234 56.100 -0.062 0.000 0.973 157 R CB -0.247 30.005 30.300 -0.081 0.000 0.869 157 R HN 0.390 nan 8.270 nan 0.000 0.440 158 A N 0.095 122.896 122.820 -0.032 0.000 1.972 158 A HA -0.193 4.229 4.320 0.171 0.000 0.219 158 A C 1.909 179.512 177.584 0.031 0.000 1.169 158 A CA 1.145 53.168 52.037 -0.023 0.000 0.635 158 A CB -0.704 18.292 19.000 -0.005 0.000 0.810 158 A HN 0.630 nan 8.150 nan 0.000 0.446 159 Y N 0.536 120.802 120.300 -0.057 0.000 2.184 159 Y HA -0.044 4.608 4.550 0.169 0.000 0.290 159 Y C 1.842 177.754 175.900 0.020 0.000 1.129 159 Y CA 1.488 59.581 58.100 -0.013 0.000 1.144 159 Y CB -0.470 37.966 38.460 -0.039 0.000 0.995 159 Y HN 0.182 nan 8.280 nan 0.000 0.513 160 L N 0.063 121.169 121.223 -0.195 0.000 2.127 160 L HA -0.209 4.233 4.340 0.171 0.000 0.211 160 L C 1.821 178.577 176.870 -0.191 0.000 1.089 160 L CA 1.949 56.654 54.840 -0.225 0.000 0.757 160 L CB -0.425 41.618 42.059 -0.027 0.000 0.899 160 L HN 0.313 nan 8.230 nan 0.000 0.434 161 E N -1.145 118.855 120.200 -0.333 0.000 2.460 161 E HA 0.068 4.521 4.350 0.171 0.000 0.200 161 E C 1.663 178.137 176.600 -0.209 0.000 1.011 161 E CA 0.346 56.443 56.400 -0.505 0.000 0.912 161 E CB 0.475 29.728 29.700 -0.745 0.000 0.953 161 E HN 0.458 nan 8.360 nan 0.000 0.494 162 G N 0.492 109.219 108.800 -0.121 0.000 2.529 162 G HA2 -0.087 3.976 3.960 0.171 0.000 0.220 162 G HA3 -0.087 3.976 3.960 0.171 0.000 0.220 162 G C 1.355 176.281 174.900 0.044 0.000 1.976 162 G CA 0.507 45.592 45.100 -0.025 0.000 0.789 162 G HN 0.043 nan 8.290 nan 0.000 0.695 163 T N 0.538 115.174 114.554 0.137 0.000 2.649 163 T HA -0.302 4.150 4.350 0.171 0.000 0.268 163 T C 2.258 177.101 174.700 0.239 0.000 1.036 163 T CA 1.620 63.911 62.100 0.320 0.000 1.157 163 T CB -0.815 68.340 68.868 0.477 0.000 0.861 163 T HN 0.351 nan 8.240 nan 0.000 0.445 164 c N 1.551 120.083 118.600 -0.114 0.000 2.491 164 c HA -0.068 4.605 4.570 0.171 0.000 0.283 164 c C 3.011 177.123 174.090 0.038 0.000 1.238 164 c CA 1.176 57.409 56.329 -0.160 0.000 1.735 164 c CB -1.309 40.931 42.510 -0.451 0.000 2.080 164 c HN 0.564 nan 8.230 nan 0.000 0.463 165 V N 0.353 120.292 119.914 0.042 0.000 2.490 165 V HA -0.192 4.031 4.120 0.171 0.000 0.250 165 V C 2.241 178.343 176.094 0.013 0.000 1.061 165 V CA 2.726 65.066 62.300 0.066 0.000 1.064 165 V CB -1.132 30.790 31.823 0.164 0.000 0.670 165 V HN 0.794 nan 8.190 nan 0.000 0.461 166 E N -0.599 119.614 120.200 0.022 0.000 2.047 166 E HA -0.220 4.233 4.350 0.171 0.000 0.191 166 E C 1.882 178.378 176.600 -0.175 0.000 0.987 166 E CA 1.820 58.185 56.400 -0.058 0.000 0.799 166 E CB -0.299 29.376 29.700 -0.041 0.000 0.752 166 E HN 0.777 nan 8.360 nan 0.000 0.449 167 W N 0.450 121.652 121.300 -0.164 0.000 2.476 167 W HA -0.021 4.742 4.660 0.172 0.000 0.281 167 W C 2.148 178.328 176.519 -0.566 0.000 1.230 167 W CA 0.148 57.253 57.345 -0.400 0.000 1.287 167 W CB -0.370 28.906 29.460 -0.307 0.000 1.108 167 W HN 0.194 nan 8.180 nan 0.000 0.567 168 L N 1.308 122.519 121.223 -0.020 0.000 2.021 168 L HA -0.267 4.176 4.340 0.171 0.000 0.215 168 L C 2.234 178.932 176.870 -0.286 0.000 1.074 168 L CA 2.020 56.833 54.840 -0.045 0.000 0.760 168 L CB -0.746 41.278 42.059 -0.059 0.000 0.889 168 L HN -0.014 nan 8.230 nan 0.000 0.433 169 R N -1.273 119.025 120.500 -0.336 0.000 2.090 169 R HA -0.109 4.334 4.340 0.171 0.000 0.228 169 R C 2.402 178.542 176.300 -0.267 0.000 1.110 169 R CA 1.168 57.014 56.100 -0.424 0.000 0.973 169 R CB -0.403 29.811 30.300 -0.144 0.000 0.869 169 R HN 0.391 nan 8.270 nan 0.000 0.440 170 R N 0.311 120.621 120.500 -0.316 0.000 2.081 170 R HA -0.175 4.267 4.340 0.171 0.000 0.235 170 R C 1.713 177.938 176.300 -0.126 0.000 1.131 170 R CA 1.573 57.492 56.100 -0.301 0.000 0.960 170 R CB -0.188 29.763 30.300 -0.582 0.000 0.856 170 R HN 0.169 nan 8.270 nan 0.000 0.436 171 Y N 0.881 121.153 120.300 -0.047 0.000 2.145 171 Y HA -0.175 4.478 4.550 0.170 0.000 0.286 171 Y C 2.202 177.886 175.900 -0.360 0.000 1.145 171 Y CA 0.975 59.042 58.100 -0.056 0.000 1.148 171 Y CB -0.740 37.697 38.460 -0.040 0.000 0.981 171 Y HN 0.038 nan 8.280 nan 0.000 0.507 172 L N -0.153 120.895 121.223 -0.292 0.000 1.989 172 L HA -0.247 4.195 4.340 0.171 0.000 0.211 172 L C 2.387 179.163 176.870 -0.157 0.000 1.071 172 L CA 1.699 56.283 54.840 -0.426 0.000 0.749 172 L CB -0.617 40.911 42.059 -0.885 0.000 0.890 172 L HN 0.220 nan 8.230 nan 0.000 0.431 173 E N -0.051 120.140 120.200 -0.015 0.000 2.070 173 E HA -0.235 4.217 4.350 0.171 0.000 0.197 173 E C 1.871 178.500 176.600 0.047 0.000 1.004 173 E CA 1.465 57.927 56.400 0.103 0.000 0.805 173 E CB -0.141 29.622 29.700 0.104 0.000 0.744 173 E HN 0.433 nan 8.360 nan 0.000 0.451 174 N N -0.527 118.204 118.700 0.052 0.000 2.396 174 N HA -0.047 4.796 4.740 0.171 0.000 0.180 174 N C 1.289 176.875 175.510 0.127 0.000 1.028 174 N CA 1.024 54.144 53.050 0.117 0.000 0.893 174 N CB 0.235 38.849 38.487 0.210 0.000 0.967 174 N HN 0.178 nan 8.380 nan 0.000 0.440 175 G N 0.445 109.226 108.800 -0.032 0.000 3.324 175 G HA2 -0.010 4.053 3.960 0.171 0.000 0.251 175 G HA3 -0.010 4.053 3.960 0.171 0.000 0.251 175 G C 1.133 175.923 174.900 -0.183 0.000 1.072 175 G CA -0.236 44.762 45.100 -0.170 0.000 0.787 175 G HN 0.298 nan 8.290 nan 0.000 0.537 176 K N 0.961 121.311 120.400 -0.083 0.000 2.259 176 K HA -0.212 4.210 4.320 0.171 0.000 0.206 176 K C 1.434 178.024 176.600 -0.017 0.000 1.044 176 K CA 1.480 57.748 56.287 -0.031 0.000 0.931 176 K CB -0.164 32.355 32.500 0.032 0.000 0.726 176 K HN 0.204 nan 8.250 nan 0.000 0.467 177 E N 0.510 120.704 120.200 -0.009 0.000 2.153 177 E HA -0.103 4.349 4.350 0.171 0.000 0.194 177 E C 1.662 178.251 176.600 -0.019 0.000 0.988 177 E CA 1.444 57.848 56.400 0.006 0.000 0.811 177 E CB -0.105 29.612 29.700 0.028 0.000 0.746 177 E HN 0.467 nan 8.360 nan 0.000 0.466 178 T N 0.625 115.138 114.554 -0.069 0.000 3.045 178 T HA 0.167 4.620 4.350 0.171 0.000 0.239 178 T C 2.011 176.605 174.700 -0.176 0.000 1.008 178 T CA -0.050 61.979 62.100 -0.118 0.000 1.143 178 T CB 0.191 69.012 68.868 -0.078 0.000 0.894 178 T HN -0.000 nan 8.240 nan 0.000 0.451 179 L N 1.079 122.166 121.223 -0.227 0.000 2.240 179 L HA 0.115 4.557 4.340 0.171 0.000 0.211 179 L C 2.106 179.028 176.870 0.086 0.000 1.106 179 L CA 0.985 55.739 54.840 -0.144 0.000 0.793 179 L CB -0.336 41.495 42.059 -0.380 0.000 0.927 179 L HN 0.260 nan 8.230 nan 0.000 0.446 180 Q N 0.728 120.570 119.800 0.070 0.000 2.247 180 Q HA 0.100 4.543 4.340 0.171 0.000 0.204 180 Q C 0.293 176.391 176.000 0.164 0.000 0.872 180 Q CA -0.231 55.678 55.803 0.176 0.000 0.951 180 Q CB 0.355 29.186 28.738 0.154 0.000 1.099 180 Q HN 0.500 nan 8.270 nan 0.000 0.501 181 R N 1.222 121.805 120.500 0.138 0.000 2.615 181 R HA 0.339 4.781 4.340 0.171 0.000 0.270 181 R C -0.512 175.940 176.300 0.253 0.000 1.081 181 R CA 0.078 56.267 56.100 0.149 0.000 1.154 181 R CB 0.463 30.816 30.300 0.089 0.000 1.063 181 R HN -0.166 nan 8.270 nan 0.000 0.519 182 T N -0.502 114.191 114.554 0.232 0.000 2.890 182 T HA 0.222 4.675 4.350 0.171 0.000 0.295 182 T C -1.187 173.676 174.700 0.272 0.000 0.993 182 T CA -1.141 61.139 62.100 0.300 0.000 0.979 182 T CB 1.368 70.373 68.868 0.227 0.000 0.967 182 T HN 0.520 nan 8.240 nan 0.000 0.441 183 D N 2.947 123.544 120.400 0.328 0.000 2.325 183 D HA 0.496 5.239 4.640 0.171 0.000 0.251 183 D C 0.679 177.112 176.300 0.222 0.000 1.196 183 D CA -0.122 54.024 54.000 0.243 0.000 0.866 183 D CB 1.203 42.142 40.800 0.232 0.000 1.101 183 D HN 0.892 nan 8.370 nan 0.000 0.476 184 A N 4.179 127.094 122.820 0.158 0.000 2.466 184 A HA 0.376 4.799 4.320 0.171 0.000 0.238 184 A C -2.167 175.444 177.584 0.045 0.000 1.074 184 A CA -0.858 51.236 52.037 0.095 0.000 0.774 184 A CB -0.192 18.863 19.000 0.091 0.000 1.015 184 A HN 0.318 nan 8.150 nan 0.000 0.498 185 P HA 0.252 nan 4.420 nan 0.000 0.276 185 P C -0.894 176.457 177.300 0.086 0.000 1.230 185 P CA -0.134 62.977 63.100 0.017 0.000 0.776 185 P CB 0.549 32.109 31.700 -0.233 0.000 0.888 186 K N 1.716 122.214 120.400 0.162 0.000 2.262 186 K HA 0.397 4.820 4.320 0.171 0.000 0.282 186 K C 0.280 177.006 176.600 0.209 0.000 1.066 186 K CA -0.333 56.044 56.287 0.150 0.000 0.901 186 K CB 0.537 33.117 32.500 0.133 0.000 1.089 186 K HN 0.492 nan 8.250 nan 0.000 0.476 187 T N 0.576 115.240 114.554 0.182 0.000 2.885 187 T HA 0.485 4.938 4.350 0.171 0.000 0.285 187 T C -0.576 174.297 174.700 0.288 0.000 1.019 187 T CA -0.836 61.391 62.100 0.211 0.000 1.010 187 T CB 1.400 70.325 68.868 0.095 0.000 1.022 187 T HN 0.778 nan 8.240 nan 0.000 0.466 188 H N 1.065 120.256 119.070 0.202 0.000 3.003 188 H HA 0.502 5.161 4.556 0.171 0.000 0.327 188 H C -1.883 173.648 175.328 0.339 0.000 1.353 188 H CA -1.246 54.921 56.048 0.197 0.000 1.142 188 H CB 1.199 31.033 29.762 0.119 0.000 1.864 188 H HN 0.660 nan 8.280 nan 0.000 0.529 189 M N 1.664 121.472 119.600 0.346 0.000 2.578 189 M HA 0.428 5.010 4.480 0.171 0.000 0.321 189 M C -0.330 176.274 176.300 0.508 0.000 1.182 189 M CA -0.677 54.871 55.300 0.413 0.000 0.965 189 M CB 2.364 35.300 32.600 0.559 0.000 1.694 189 M HN 0.850 nan 8.290 nan 0.000 0.461 190 T N -2.252 112.515 114.554 0.356 0.000 2.906 190 T HA 0.491 4.943 4.350 0.171 0.000 0.295 190 T C -1.177 173.400 174.700 -0.204 0.000 1.061 190 T CA -0.740 61.467 62.100 0.177 0.000 1.000 190 T CB 1.897 70.910 68.868 0.243 0.000 1.103 190 T HN 0.740 nan 8.240 nan 0.000 0.486 191 H N 1.414 120.102 119.070 -0.636 0.000 3.013 191 H HA 0.407 5.065 4.556 0.171 0.000 0.326 191 H C -1.489 173.411 175.328 -0.714 0.000 0.973 191 H CA -0.342 55.209 56.048 -0.829 0.000 1.369 191 H CB 0.795 29.697 29.762 -1.432 0.000 1.598 191 H HN 0.879 nan 8.280 nan 0.000 0.518 192 H N 2.061 120.967 119.070 -0.273 0.000 2.690 192 H HA 0.584 5.242 4.556 0.171 0.000 0.368 192 H C -0.517 174.685 175.328 -0.210 0.000 1.150 192 H CA -0.607 55.359 56.048 -0.135 0.000 1.174 192 H CB 1.980 31.671 29.762 -0.118 0.000 1.684 192 H HN 0.679 nan 8.280 nan 0.000 0.538 193 A N 2.619 125.445 122.820 0.011 0.000 2.260 193 A HA 0.344 4.767 4.320 0.171 0.000 0.312 193 A C 0.999 178.536 177.584 -0.079 0.000 1.321 193 A CA -0.543 51.457 52.037 -0.062 0.000 0.928 193 A CB -0.099 18.891 19.000 -0.016 0.000 1.158 193 A HN 0.653 nan 8.150 nan 0.000 0.542 194 V N 2.670 122.513 119.914 -0.119 0.000 2.215 194 V HA -0.212 4.011 4.120 0.171 0.000 0.249 194 V C 1.722 177.742 176.094 -0.124 0.000 1.054 194 V CA 2.669 64.903 62.300 -0.110 0.000 1.012 194 V CB -0.954 30.803 31.823 -0.109 0.000 0.639 194 V HN 1.070 nan 8.190 nan 0.000 0.448 195 S N -0.668 114.916 115.700 -0.193 0.000 3.642 195 S HA 0.193 4.766 4.470 0.171 0.000 0.312 195 S C 0.693 175.111 174.600 -0.303 0.000 1.117 195 S CA 0.058 58.100 58.200 -0.263 0.000 1.104 195 S CB 0.660 63.643 63.200 -0.361 0.000 1.397 195 S HN 0.512 nan 8.310 nan 0.000 0.756 196 D N 0.400 120.553 120.400 -0.413 0.000 2.347 196 D HA -0.045 4.697 4.640 0.171 0.000 0.213 196 D C 1.028 177.225 176.300 -0.170 0.000 0.985 196 D CA 1.220 55.081 54.000 -0.232 0.000 0.879 196 D CB -0.427 40.300 40.800 -0.122 0.000 0.919 196 D HN 0.817 nan 8.370 nan 0.000 0.526 197 H N -1.280 117.780 119.070 -0.016 0.000 3.046 197 H HA 0.472 5.130 4.556 0.171 0.000 0.262 197 H C -0.030 175.276 175.328 -0.036 0.000 1.044 197 H CA -0.500 55.537 56.048 -0.018 0.000 1.209 197 H CB 0.355 30.108 29.762 -0.015 0.000 1.507 197 H HN 0.004 nan 8.280 nan 0.000 0.507 198 E N 0.434 120.615 120.200 -0.031 0.000 2.340 198 E HA 0.745 5.198 4.350 0.171 0.000 0.273 198 E C -1.288 175.221 176.600 -0.152 0.000 0.891 198 E CA -1.266 55.101 56.400 -0.056 0.000 0.757 198 E CB 2.762 32.454 29.700 -0.012 0.000 1.231 198 E HN 0.326 nan 8.360 nan 0.000 0.439 199 A N 1.261 123.934 122.820 -0.246 0.000 2.435 199 A HA 0.630 5.053 4.320 0.171 0.000 0.304 199 A C -0.687 176.595 177.584 -0.503 0.000 1.064 199 A CA -0.666 51.120 52.037 -0.420 0.000 0.727 199 A CB 1.718 20.315 19.000 -0.671 0.000 1.284 199 A HN 0.440 nan 8.150 nan 0.000 0.415 200 T N 2.593 116.859 114.554 -0.480 0.000 2.743 200 T HA 0.482 4.935 4.350 0.171 0.000 0.293 200 T C -0.248 174.101 174.700 -0.586 0.000 0.945 200 T CA 0.179 62.013 62.100 -0.444 0.000 1.030 200 T CB -0.083 68.624 68.868 -0.268 0.000 0.912 200 T HN 0.402 nan 8.240 nan 0.000 0.483 201 L N 4.136 124.977 121.223 -0.637 0.000 2.272 201 L HA 0.555 4.998 4.340 0.171 0.000 0.289 201 L C 0.467 177.169 176.870 -0.281 0.000 1.032 201 L CA -0.681 53.818 54.840 -0.569 0.000 0.810 201 L CB 1.156 42.731 42.059 -0.808 0.000 1.205 201 L HN 0.417 nan 8.230 nan 0.000 0.422 202 R N 2.996 123.477 120.500 -0.030 0.000 2.393 202 R HA 0.430 4.873 4.340 0.171 0.000 0.315 202 R C -1.310 175.110 176.300 0.200 0.000 0.952 202 R CA -0.452 55.675 56.100 0.045 0.000 0.842 202 R CB 1.662 31.808 30.300 -0.256 0.000 1.163 202 R HN 0.682 nan 8.270 nan 0.000 0.450 203 c N 6.467 125.226 118.600 0.266 0.000 2.285 203 c HA 0.528 5.200 4.570 0.171 0.000 0.335 203 c C -0.959 173.075 174.090 -0.094 0.000 1.267 203 c CA -0.588 55.778 56.329 0.063 0.000 1.762 203 c CB -0.534 41.827 42.510 -0.249 0.000 2.365 203 c HN 0.880 nan 8.230 nan 0.000 0.527 204 W N 4.145 125.398 121.300 -0.079 0.000 2.520 204 W HA 0.607 5.370 4.660 0.172 0.000 0.323 204 W C -0.056 176.480 176.519 0.028 0.000 1.062 204 W CA -0.452 56.875 57.345 -0.029 0.000 1.215 204 W CB 1.431 30.713 29.460 -0.295 0.000 1.340 204 W HN 0.869 nan 8.180 nan 0.000 0.516 205 A N 4.807 127.850 122.820 0.371 0.000 2.323 205 A HA 0.779 5.202 4.320 0.171 0.000 0.305 205 A C -1.323 176.612 177.584 0.587 0.000 1.275 205 A CA -0.552 51.655 52.037 0.283 0.000 0.804 205 A CB 0.338 19.303 19.000 -0.059 0.000 1.152 205 A HN 0.689 nan 8.150 nan 0.000 0.487 206 L N 1.354 122.888 121.223 0.518 0.000 2.342 206 L HA 0.579 5.022 4.340 0.171 0.000 0.271 206 L C 0.963 178.049 176.870 0.361 0.000 1.008 206 L CA -0.745 54.362 54.840 0.446 0.000 0.818 206 L CB 1.931 44.177 42.059 0.312 0.000 1.296 206 L HN 0.878 nan 8.230 nan 0.000 0.427 207 S N 1.839 117.633 115.700 0.157 0.000 3.706 207 S HA -0.201 4.372 4.470 0.171 0.000 0.363 207 S C -0.350 174.319 174.600 0.115 0.000 0.999 207 S CA 0.621 58.854 58.200 0.055 0.000 1.143 207 S CB -1.215 62.029 63.200 0.075 0.000 0.902 207 S HN 0.496 nan 8.310 nan 0.000 0.476 208 F N -0.531 119.488 119.950 0.115 0.000 2.541 208 F HA 0.859 5.488 4.527 0.170 0.000 0.331 208 F C -0.556 175.434 175.800 0.317 0.000 1.057 208 F CA -1.446 56.598 58.000 0.073 0.000 0.975 208 F CB 0.760 39.623 39.000 -0.227 0.000 1.246 208 F HN 0.127 nan 8.300 nan 0.000 0.484 209 Y N 1.922 122.450 120.300 0.381 0.000 2.390 209 Y HA 0.474 5.127 4.550 0.171 0.000 0.324 209 Y C -3.015 173.163 175.900 0.463 0.000 1.151 209 Y CA -2.233 56.118 58.100 0.419 0.000 1.053 209 Y CB 2.157 40.769 38.460 0.254 0.000 1.277 209 Y HN 0.446 nan 8.280 nan 0.000 0.432 210 P HA 0.335 nan 4.420 nan 0.000 0.297 210 P C -0.169 177.137 177.300 0.011 0.000 1.303 210 P CA 0.310 63.066 63.100 -0.573 0.000 0.753 210 P CB 0.875 32.275 31.700 -0.501 0.000 1.281 211 A N -1.338 121.264 122.820 -0.364 0.000 2.021 211 A HA -0.024 4.398 4.320 0.171 0.000 0.216 211 A C 1.023 178.563 177.584 -0.073 0.000 1.163 211 A CA 0.796 52.533 52.037 -0.501 0.000 0.676 211 A CB -1.089 17.070 19.000 -1.400 0.000 0.818 211 A HN 0.552 nan 8.150 nan 0.000 0.453 212 E N 0.226 120.349 120.200 -0.129 0.000 2.417 212 E HA 0.374 4.827 4.350 0.171 0.000 0.261 212 E C -0.579 176.013 176.600 -0.013 0.000 1.000 212 E CA 0.472 56.810 56.400 -0.102 0.000 0.919 212 E CB -0.028 29.575 29.700 -0.161 0.000 0.955 212 E HN 0.414 nan 8.360 nan 0.000 0.455 213 I N 2.948 123.501 120.570 -0.028 0.000 3.004 213 I HA 0.379 4.651 4.170 0.171 0.000 0.305 213 I C -1.333 174.730 176.117 -0.091 0.000 1.312 213 I CA -0.456 60.806 61.300 -0.063 0.000 0.992 213 I CB 2.345 40.181 38.000 -0.273 0.000 1.282 213 I HN 0.485 nan 8.210 nan 0.000 0.449 214 T N 6.424 120.922 114.554 -0.094 0.000 2.840 214 T HA 0.556 5.008 4.350 0.171 0.000 0.287 214 T C -0.779 173.869 174.700 -0.087 0.000 0.991 214 T CA -0.415 61.637 62.100 -0.080 0.000 0.964 214 T CB 1.115 69.946 68.868 -0.061 0.000 0.954 214 T HN 0.261 nan 8.240 nan 0.000 0.438 215 L N 3.939 125.111 121.223 -0.086 0.000 2.325 215 L HA 0.703 5.145 4.340 0.171 0.000 0.281 215 L C 0.299 177.132 176.870 -0.062 0.000 1.004 215 L CA -0.783 53.997 54.840 -0.099 0.000 0.823 215 L CB 1.724 43.717 42.059 -0.110 0.000 1.236 215 L HN 0.769 nan 8.230 nan 0.000 0.415 216 T N -1.888 112.630 114.554 -0.061 0.000 2.886 216 T HA 0.489 4.942 4.350 0.171 0.000 0.292 216 T C -1.057 173.658 174.700 0.026 0.000 1.012 216 T CA -0.654 61.457 62.100 0.018 0.000 0.982 216 T CB 1.146 70.033 68.868 0.031 0.000 1.018 216 T HN 0.366 nan 8.240 nan 0.000 0.451 217 W N 1.448 122.817 121.300 0.116 0.000 2.375 217 W HA 0.611 5.373 4.660 0.170 0.000 0.336 217 W C 0.518 177.137 176.519 0.166 0.000 1.160 217 W CA -0.411 57.035 57.345 0.167 0.000 1.266 217 W CB 1.431 30.990 29.460 0.165 0.000 1.195 217 W HN 0.674 nan 8.180 nan 0.000 0.599 218 Q N 1.489 121.610 119.800 0.536 0.000 2.456 218 Q HA 0.509 4.951 4.340 0.171 0.000 0.283 218 Q C -1.157 174.919 176.000 0.127 0.000 1.084 218 Q CA -1.354 54.614 55.803 0.275 0.000 0.801 218 Q CB 3.041 31.903 28.738 0.207 0.000 1.434 218 Q HN 0.378 nan 8.270 nan 0.000 0.419 219 R N 1.360 121.816 120.500 -0.074 0.000 2.507 219 R HA 0.164 4.607 4.340 0.171 0.000 0.298 219 R C -1.126 175.082 176.300 -0.153 0.000 1.087 219 R CA -0.089 55.816 56.100 -0.325 0.000 0.917 219 R CB 0.571 30.555 30.300 -0.526 0.000 1.173 219 R HN 0.691 nan 8.270 nan 0.000 0.472 220 D N 3.073 123.415 120.400 -0.097 0.000 3.039 220 D HA -0.214 4.529 4.640 0.171 0.000 0.222 220 D C 0.725 177.017 176.300 -0.012 0.000 1.179 220 D CA 2.016 55.995 54.000 -0.036 0.000 0.880 220 D CB -0.908 39.864 40.800 -0.046 0.000 1.115 220 D HN 1.042 nan 8.370 nan 0.000 0.416 221 G N -1.006 107.795 108.800 0.001 0.000 2.201 221 G HA2 -0.246 3.816 3.960 0.171 0.000 0.212 221 G HA3 -0.246 3.816 3.960 0.171 0.000 0.212 221 G C -0.160 174.726 174.900 -0.023 0.000 0.994 221 G CA 0.010 45.108 45.100 -0.003 0.000 0.644 221 G HN 0.343 nan 8.290 nan 0.000 0.508 222 E N 1.926 122.113 120.200 -0.022 0.000 2.167 222 E HA 0.320 4.773 4.350 0.171 0.000 0.284 222 E C -0.723 175.878 176.600 0.002 0.000 1.016 222 E CA -0.596 55.792 56.400 -0.020 0.000 0.817 222 E CB 1.026 30.709 29.700 -0.029 0.000 1.080 222 E HN 0.258 nan 8.360 nan 0.000 0.397 223 D N 2.729 123.131 120.400 0.003 0.000 2.487 223 D HA -0.038 4.705 4.640 0.171 0.000 0.243 223 D C 0.462 176.795 176.300 0.055 0.000 1.154 223 D CA 0.420 54.439 54.000 0.031 0.000 0.876 223 D CB 0.631 41.436 40.800 0.009 0.000 1.161 223 D HN 0.179 nan 8.370 nan 0.000 0.478 224 Q N 1.777 121.642 119.800 0.108 0.000 2.286 224 Q HA 0.068 4.510 4.340 0.171 0.000 0.281 224 Q C 1.162 177.225 176.000 0.106 0.000 0.897 224 Q CA -0.117 55.756 55.803 0.117 0.000 1.023 224 Q CB 0.219 29.072 28.738 0.191 0.000 1.151 224 Q HN 0.419 nan 8.270 nan 0.000 0.445 225 T N 0.966 115.564 114.554 0.075 0.000 2.620 225 T HA -0.245 4.208 4.350 0.171 0.000 0.267 225 T C 1.589 176.318 174.700 0.049 0.000 1.044 225 T CA 1.613 63.748 62.100 0.058 0.000 1.161 225 T CB 0.118 69.004 68.868 0.030 0.000 0.862 225 T HN 0.454 nan 8.240 nan 0.000 0.438 226 Q N 0.228 120.050 119.800 0.037 0.000 2.436 226 Q HA -0.038 4.404 4.340 0.171 0.000 0.209 226 Q C 1.010 177.026 176.000 0.026 0.000 0.965 226 Q CA 0.741 56.559 55.803 0.025 0.000 0.910 226 Q CB 0.160 28.908 28.738 0.017 0.000 0.980 226 Q HN 0.570 nan 8.270 nan 0.000 0.491 227 D N 0.059 120.483 120.400 0.040 0.000 2.431 227 D HA 0.072 4.815 4.640 0.171 0.000 0.213 227 D C -0.238 176.078 176.300 0.026 0.000 1.130 227 D CA 0.225 54.242 54.000 0.028 0.000 0.834 227 D CB 0.864 41.686 40.800 0.036 0.000 0.985 227 D HN -0.000 nan 8.370 nan 0.000 0.504 228 T N 0.997 115.587 114.554 0.060 0.000 2.837 228 T HA 0.202 4.655 4.350 0.171 0.000 0.285 228 T C 0.092 174.833 174.700 0.068 0.000 0.984 228 T CA -0.451 61.704 62.100 0.092 0.000 1.049 228 T CB 2.455 71.433 68.868 0.183 0.000 0.947 228 T HN -0.035 nan 8.240 nan 0.000 0.472 229 E N 2.323 122.578 120.200 0.090 0.000 2.227 229 E HA 0.442 4.895 4.350 0.171 0.000 0.282 229 E C -1.384 175.221 176.600 0.008 0.000 1.015 229 E CA -0.717 55.726 56.400 0.072 0.000 0.823 229 E CB 0.583 30.379 29.700 0.160 0.000 1.081 229 E HN 0.289 nan 8.360 nan 0.000 0.396 230 L N 6.658 127.794 121.223 -0.145 0.000 2.415 230 L HA 0.262 4.705 4.340 0.171 0.000 0.268 230 L C -0.738 175.881 176.870 -0.419 0.000 0.984 230 L CA -0.811 53.877 54.840 -0.252 0.000 0.853 230 L CB 1.532 43.519 42.059 -0.121 0.000 1.215 230 L HN 0.478 nan 8.230 nan 0.000 0.419 231 V N 1.182 120.628 119.914 -0.779 0.000 3.003 231 V HA 0.438 4.661 4.120 0.171 0.000 0.305 231 V C 0.453 176.328 176.094 -0.366 0.000 1.078 231 V CA -0.663 61.248 62.300 -0.649 0.000 1.083 231 V CB 0.673 31.931 31.823 -0.942 0.000 1.039 231 V HN 0.776 nan 8.190 nan 0.000 0.481 232 E N 1.303 121.364 120.200 -0.231 0.000 2.373 232 E HA 0.194 4.647 4.350 0.171 0.000 0.267 232 E C 0.089 176.635 176.600 -0.090 0.000 1.032 232 E CA -0.152 56.168 56.400 -0.134 0.000 0.889 232 E CB 0.643 30.288 29.700 -0.092 0.000 0.984 232 E HN 0.869 nan 8.360 nan 0.000 0.425 233 T N 3.983 118.516 114.554 -0.036 0.000 2.905 233 T HA 0.017 4.470 4.350 0.171 0.000 0.299 233 T C 0.286 175.037 174.700 0.086 0.000 1.024 233 T CA 0.360 62.497 62.100 0.061 0.000 1.151 233 T CB 0.027 68.928 68.868 0.056 0.000 0.987 233 T HN 0.413 nan 8.240 nan 0.000 0.535 234 R N 2.921 123.525 120.500 0.173 0.000 2.750 234 R HA 0.536 4.978 4.340 0.171 0.000 0.281 234 R C -3.271 173.180 176.300 0.252 0.000 0.972 234 R CA -2.571 53.632 56.100 0.172 0.000 0.912 234 R CB 1.312 31.678 30.300 0.110 0.000 1.187 234 R HN 0.270 nan 8.270 nan 0.000 0.464 235 P HA 0.036 nan 4.420 nan 0.000 0.271 235 P C 0.050 177.287 177.300 -0.105 0.000 1.220 235 P CA 0.017 63.082 63.100 -0.059 0.000 0.768 235 P CB 1.418 33.106 31.700 -0.021 0.000 0.848 236 A N 3.335 126.018 122.820 -0.228 0.000 2.119 236 A HA 0.268 4.691 4.320 0.171 0.000 0.216 236 A C 1.702 179.222 177.584 -0.107 0.000 1.152 236 A CA 1.210 53.170 52.037 -0.127 0.000 0.708 236 A CB -1.176 17.734 19.000 -0.149 0.000 0.805 236 A HN 0.689 nan 8.150 nan 0.000 0.460 237 G N -0.054 108.660 108.800 -0.144 0.000 2.175 237 G HA2 -0.264 3.798 3.960 0.171 0.000 0.244 237 G HA3 -0.264 3.798 3.960 0.171 0.000 0.244 237 G C 0.255 175.096 174.900 -0.099 0.000 0.982 237 G CA 0.831 45.873 45.100 -0.097 0.000 0.641 237 G HN 0.911 nan 8.290 nan 0.000 0.527 238 D N -0.773 119.548 120.400 -0.132 0.000 2.535 238 D HA 0.433 5.176 4.640 0.171 0.000 0.229 238 D C 1.544 177.762 176.300 -0.138 0.000 1.238 238 D CA 0.499 54.435 54.000 -0.107 0.000 0.824 238 D CB -0.313 40.437 40.800 -0.083 0.000 1.045 238 D HN 1.524 nan 8.370 nan 0.000 0.500 239 G N 0.355 109.034 108.800 -0.202 0.000 2.176 239 G HA2 -0.259 3.804 3.960 0.171 0.000 0.253 239 G HA3 -0.259 3.804 3.960 0.171 0.000 0.253 239 G C 0.464 175.177 174.900 -0.312 0.000 0.979 239 G CA 0.601 45.567 45.100 -0.222 0.000 0.641 239 G HN 0.857 nan 8.290 nan 0.000 0.530 240 T N -1.730 112.594 114.554 -0.384 0.000 2.938 240 T HA 0.827 5.279 4.350 0.171 0.000 0.285 240 T C -0.130 174.071 174.700 -0.832 0.000 1.028 240 T CA -0.860 61.001 62.100 -0.399 0.000 1.005 240 T CB 2.202 70.967 68.868 -0.171 0.000 1.157 240 T HN 0.420 nan 8.240 nan 0.000 0.550 241 F N -0.322 119.314 119.950 -0.524 0.000 2.618 241 F HA 0.648 5.278 4.527 0.171 0.000 0.332 241 F C 0.387 175.643 175.800 -0.907 0.000 1.061 241 F CA -1.069 56.515 58.000 -0.694 0.000 0.974 241 F CB 2.170 40.766 39.000 -0.673 0.000 1.310 241 F HN 0.540 nan 8.300 nan 0.000 0.491 242 Q N 0.911 120.676 119.800 -0.059 0.000 2.389 242 Q HA 0.594 5.036 4.340 0.171 0.000 0.277 242 Q C -1.467 174.807 176.000 0.457 0.000 1.082 242 Q CA -1.268 54.727 55.803 0.321 0.000 0.810 242 Q CB 3.721 32.646 28.738 0.312 0.000 1.374 242 Q HN 0.515 nan 8.270 nan 0.000 0.422 243 K N 1.865 122.571 120.400 0.510 0.000 2.542 243 K HA 0.480 4.903 4.320 0.171 0.000 0.259 243 K C -1.927 174.744 176.600 0.118 0.000 0.932 243 K CA -0.596 55.817 56.287 0.211 0.000 0.820 243 K CB 1.903 34.511 32.500 0.181 0.000 1.345 243 K HN 0.734 nan 8.250 nan 0.000 0.432 244 W N 1.382 122.571 121.300 -0.186 0.000 2.962 244 W HA 0.830 5.594 4.660 0.174 0.000 0.341 244 W C -1.829 174.557 176.519 -0.222 0.000 1.155 244 W CA -1.098 56.006 57.345 -0.400 0.000 1.165 244 W CB 1.344 30.171 29.460 -1.055 0.000 1.435 244 W HN 0.655 nan 8.180 nan 0.000 0.546 245 A N 1.446 124.438 122.820 0.286 0.000 2.393 245 A HA 0.868 5.291 4.320 0.171 0.000 0.306 245 A C -1.338 176.633 177.584 0.645 0.000 1.050 245 A CA -0.582 51.679 52.037 0.373 0.000 0.724 245 A CB 1.339 20.486 19.000 0.245 0.000 1.248 245 A HN 1.227 nan 8.150 nan 0.000 0.424 246 A N 1.067 124.195 122.820 0.513 0.000 2.413 246 A HA 0.871 5.294 4.320 0.171 0.000 0.307 246 A C -0.298 177.187 177.584 -0.165 0.000 1.087 246 A CA -0.140 51.998 52.037 0.169 0.000 0.750 246 A CB 1.411 20.457 19.000 0.077 0.000 1.296 246 A HN 2.237 nan 8.150 nan 0.000 0.423 247 V N -0.889 118.647 119.914 -0.630 0.000 2.914 247 V HA 0.852 5.074 4.120 0.171 0.000 0.314 247 V C -0.643 175.127 176.094 -0.540 0.000 1.084 247 V CA -0.819 61.126 62.300 -0.592 0.000 0.963 247 V CB 1.451 32.759 31.823 -0.859 0.000 1.025 247 V HN 0.688 nan 8.190 nan 0.000 0.432 248 V N 3.273 122.964 119.914 -0.371 0.000 2.394 248 V HA 0.553 4.776 4.120 0.171 0.000 0.282 248 V C -0.133 175.743 176.094 -0.364 0.000 1.031 248 V CA -0.335 61.763 62.300 -0.337 0.000 0.881 248 V CB 1.477 33.183 31.823 -0.195 0.000 0.982 248 V HN 0.769 nan 8.190 nan 0.000 0.451 249 V N 7.713 127.366 119.914 -0.435 0.000 2.487 249 V HA 0.398 4.621 4.120 0.171 0.000 0.298 249 V C -2.404 173.571 176.094 -0.198 0.000 1.028 249 V CA -2.179 59.858 62.300 -0.438 0.000 0.860 249 V CB 2.263 33.641 31.823 -0.742 0.000 0.991 249 V HN 0.721 nan 8.190 nan 0.000 0.427 250 P HA 0.105 nan 4.420 nan 0.000 0.267 250 P C -0.105 177.204 177.300 0.014 0.000 1.205 250 P CA 0.225 63.327 63.100 0.004 0.000 0.765 250 P CB 0.366 32.092 31.700 0.042 0.000 0.828 251 S N 2.667 118.382 115.700 0.025 0.000 2.575 251 S HA 0.291 4.864 4.470 0.171 0.000 0.295 251 S C 1.584 176.222 174.600 0.063 0.000 1.267 251 S CA 1.258 59.483 58.200 0.041 0.000 1.074 251 S CB -0.514 62.713 63.200 0.045 0.000 0.829 251 S HN 0.882 nan 8.310 nan 0.000 0.497 252 G N 3.045 111.893 108.800 0.081 0.000 2.307 252 G HA2 -0.217 3.846 3.960 0.171 0.000 0.210 252 G HA3 -0.217 3.846 3.960 0.171 0.000 0.210 252 G C 0.571 175.540 174.900 0.115 0.000 1.005 252 G CA 0.100 45.254 45.100 0.090 0.000 0.634 252 G HN 0.607 nan 8.290 nan 0.000 0.496 253 Q N 0.176 120.051 119.800 0.126 0.000 2.360 253 Q HA 0.249 4.692 4.340 0.171 0.000 0.202 253 Q C 1.882 178.045 176.000 0.272 0.000 0.915 253 Q CA 0.438 56.353 55.803 0.188 0.000 0.943 253 Q CB 0.147 29.018 28.738 0.222 0.000 1.064 253 Q HN 0.599 nan 8.270 nan 0.000 0.511 254 E N 1.041 121.364 120.200 0.205 0.000 2.187 254 E HA -0.254 4.199 4.350 0.171 0.000 0.199 254 E C 1.576 178.398 176.600 0.370 0.000 1.004 254 E CA 1.148 57.687 56.400 0.232 0.000 0.813 254 E CB -0.004 29.852 29.700 0.260 0.000 0.736 254 E HN 0.286 nan 8.360 nan 0.000 0.468 255 Q N 0.176 120.160 119.800 0.307 0.000 2.472 255 Q HA -0.050 4.392 4.340 0.171 0.000 0.208 255 Q C 1.302 177.443 176.000 0.234 0.000 0.958 255 Q CA 0.374 56.336 55.803 0.264 0.000 0.932 255 Q CB 0.194 29.040 28.738 0.180 0.000 1.007 255 Q HN 0.235 nan 8.270 nan 0.000 0.508 256 R N -0.995 119.653 120.500 0.246 0.000 2.240 256 R HA 0.024 4.467 4.340 0.171 0.000 0.203 256 R C -0.042 176.272 176.300 0.022 0.000 1.011 256 R CA 0.306 56.454 56.100 0.080 0.000 1.007 256 R CB 0.240 30.510 30.300 -0.050 0.000 0.911 256 R HN 0.160 nan 8.270 nan 0.000 0.468 257 Y N 0.693 121.110 120.300 0.195 0.000 2.334 257 Y HA 0.227 4.880 4.550 0.171 0.000 0.328 257 Y C 0.665 176.814 175.900 0.414 0.000 1.130 257 Y CA -0.644 57.645 58.100 0.314 0.000 1.163 257 Y CB 1.720 40.334 38.460 0.257 0.000 1.207 257 Y HN -0.112 nan 8.280 nan 0.000 0.471 258 T N -0.983 113.904 114.554 0.556 0.000 2.893 258 T HA 0.458 4.911 4.350 0.171 0.000 0.293 258 T C -1.088 173.592 174.700 -0.033 0.000 1.027 258 T CA -0.871 61.373 62.100 0.241 0.000 0.988 258 T CB 1.186 70.132 68.868 0.131 0.000 1.043 258 T HN 0.777 nan 8.240 nan 0.000 0.461 259 c N 2.713 120.985 118.600 -0.547 0.000 2.341 259 c HA 0.726 5.398 4.570 0.171 0.000 0.338 259 c C -0.754 172.962 174.090 -0.624 0.000 1.257 259 c CA -0.241 55.567 56.329 -0.869 0.000 1.883 259 c CB -0.744 41.022 42.510 -1.241 0.000 2.334 259 c HN 1.049 nan 8.230 nan 0.000 0.524 260 H N 2.663 121.557 119.070 -0.295 0.000 2.589 260 H HA 0.549 5.207 4.556 0.171 0.000 0.335 260 H C -0.624 174.610 175.328 -0.158 0.000 1.019 260 H CA -0.283 55.667 56.048 -0.164 0.000 1.213 260 H CB 1.576 31.279 29.762 -0.099 0.000 1.472 260 H HN 0.489 nan 8.280 nan 0.000 0.508 261 V N 4.146 124.027 119.914 -0.055 0.000 2.378 261 V HA 0.283 4.505 4.120 0.171 0.000 0.288 261 V C -0.231 175.844 176.094 -0.033 0.000 1.016 261 V CA -0.770 61.484 62.300 -0.076 0.000 0.840 261 V CB 1.357 33.116 31.823 -0.108 0.000 0.994 261 V HN 0.758 nan 8.190 nan 0.000 0.431 262 Q N 4.008 123.788 119.800 -0.034 0.000 2.307 262 Q HA 0.574 5.017 4.340 0.171 0.000 0.262 262 Q C -0.841 175.164 176.000 0.008 0.000 0.961 262 Q CA -0.387 55.406 55.803 -0.016 0.000 0.882 262 Q CB 1.967 30.687 28.738 -0.030 0.000 1.264 262 Q HN 0.830 nan 8.270 nan 0.000 0.446 263 H N 1.113 120.126 119.070 -0.096 0.000 3.017 263 H HA 0.127 4.785 4.556 0.171 0.000 0.346 263 H C -0.248 175.048 175.328 -0.052 0.000 1.286 263 H CA -0.366 55.621 56.048 -0.101 0.000 1.120 263 H CB 2.098 31.777 29.762 -0.138 0.000 1.860 263 H HN 0.775 nan 8.280 nan 0.000 0.542 264 E N 1.513 121.319 120.200 -0.657 0.000 2.150 264 E HA -0.051 4.401 4.350 0.171 0.000 0.193 264 E C 1.415 177.999 176.600 -0.026 0.000 0.985 264 E CA 0.936 57.150 56.400 -0.309 0.000 0.814 264 E CB -0.136 29.337 29.700 -0.377 0.000 0.752 264 E HN 0.749 nan 8.360 nan 0.000 0.466 265 G N 0.370 109.327 108.800 0.261 0.000 2.848 265 G HA2 0.049 4.112 3.960 0.171 0.000 0.208 265 G HA3 0.049 4.112 3.960 0.171 0.000 0.208 265 G C 0.435 175.442 174.900 0.178 0.000 1.152 265 G CA -0.103 45.164 45.100 0.277 0.000 0.789 265 G HN 0.015 nan 8.290 nan 0.000 0.531 266 L N 0.525 121.835 121.223 0.144 0.000 2.319 266 L HA 0.317 4.759 4.340 0.171 0.000 0.281 266 L C -1.457 175.440 176.870 0.045 0.000 1.005 266 L CA -1.903 52.986 54.840 0.081 0.000 0.828 266 L CB 2.495 44.597 42.059 0.071 0.000 1.227 266 L HN -0.095 nan 8.230 nan 0.000 0.415 267 P HA -0.084 nan 4.420 nan 0.000 0.213 267 P C -0.220 177.089 177.300 0.016 0.000 1.170 267 P CA 1.222 64.335 63.100 0.023 0.000 0.898 267 P CB 0.274 31.988 31.700 0.023 0.000 0.787 268 K N -0.471 119.940 120.400 0.018 0.000 2.244 268 K HA 0.378 4.801 4.320 0.171 0.000 0.260 268 K C -2.507 174.105 176.600 0.019 0.000 0.951 268 K CA -2.387 53.910 56.287 0.016 0.000 0.826 268 K CB 0.956 33.465 32.500 0.015 0.000 1.108 268 K HN -0.127 nan 8.250 nan 0.000 0.433 269 P HA -0.078 nan 4.420 nan 0.000 0.263 269 P C -0.609 176.705 177.300 0.023 0.000 1.175 269 P CA 0.285 63.401 63.100 0.026 0.000 0.761 269 P CB 0.450 32.175 31.700 0.042 0.000 0.794 270 L N 2.478 123.699 121.223 -0.003 0.000 2.375 270 L HA 0.335 4.778 4.340 0.171 0.000 0.271 270 L C 0.537 177.337 176.870 -0.117 0.000 1.107 270 L CA 0.174 54.988 54.840 -0.042 0.000 0.806 270 L CB 0.872 42.899 42.059 -0.052 0.000 1.146 270 L HN 0.333 nan 8.230 nan 0.000 0.447 271 T N 3.628 118.089 114.554 -0.156 0.000 2.840 271 T HA 0.548 5.000 4.350 0.171 0.000 0.287 271 T C -0.726 173.846 174.700 -0.213 0.000 0.991 271 T CA -0.459 61.444 62.100 -0.328 0.000 0.964 271 T CB 1.317 70.029 68.868 -0.261 0.000 0.954 271 T HN 0.084 nan 8.240 nan 0.000 0.438 272 L N 3.624 124.696 121.223 -0.252 0.000 2.322 272 L HA 0.608 5.050 4.340 0.171 0.000 0.281 272 L C 0.325 177.178 176.870 -0.030 0.000 1.014 272 L CA -0.431 54.342 54.840 -0.113 0.000 0.815 272 L CB 1.414 43.411 42.059 -0.103 0.000 1.247 272 L HN 0.423 nan 8.230 nan 0.000 0.421 273 R N 1.889 122.424 120.500 0.058 0.000 2.562 273 R HA 0.273 4.716 4.340 0.171 0.000 0.298 273 R C -1.111 175.324 176.300 0.225 0.000 0.961 273 R CA -0.673 55.525 56.100 0.162 0.000 0.881 273 R CB 2.090 32.452 30.300 0.103 0.000 1.159 273 R HN 0.645 nan 8.270 nan 0.000 0.450 274 W N 4.571 125.981 121.300 0.184 0.000 2.585 274 W HA 0.113 4.875 4.660 0.171 0.000 0.337 274 W C -0.739 175.841 176.519 0.102 0.000 1.226 274 W CA 0.803 58.243 57.345 0.158 0.000 1.463 274 W CB 0.599 30.182 29.460 0.206 0.000 1.458 274 W HN 0.625 nan 8.180 nan 0.000 0.458 275 E N 0.000 119.955 120.200 -0.408 0.000 2.725 275 E HA 0.000 4.453 4.350 0.171 0.000 0.291 275 E CA 0.000 56.233 56.400 -0.278 0.000 0.976 275 E CB 0.000 29.662 29.700 -0.064 0.000 0.812 275 E HN 0.000 nan 8.360 nan 0.000 0.440