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 2gj6_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 3.960 3.960 -0.001 0.000 0.244 1 G C 0.000 174.864 174.900 -0.061 0.000 0.946 1 G CA 0.000 45.104 45.100 0.007 0.000 0.502 2 S N -0.098 115.512 115.700 -0.150 0.000 2.576 2 S HA 0.587 5.057 4.470 -0.001 0.000 0.276 2 S C -0.536 173.847 174.600 -0.363 0.000 1.339 2 S CA -0.194 57.923 58.200 -0.139 0.000 1.039 2 S CB 0.013 63.161 63.200 -0.088 0.000 0.902 2 S HN 0.532 nan 8.310 nan 0.000 0.516 3 H N 0.532 119.600 119.070 -0.003 0.000 3.016 3 H HA 0.568 5.124 4.556 -0.001 0.000 0.362 3 H C -0.881 174.431 175.328 -0.027 0.000 1.233 3 H CA -0.582 55.443 56.048 -0.039 0.000 1.124 3 H CB 1.756 31.430 29.762 -0.148 0.000 1.850 3 H HN 0.612 nan 8.280 nan 0.000 0.549 4 S N 1.488 117.286 115.700 0.162 0.000 2.541 4 S HA 0.586 5.055 4.470 -0.001 0.000 0.271 4 S C -1.276 173.415 174.600 0.150 0.000 1.133 4 S CA -0.807 57.468 58.200 0.125 0.000 0.876 4 S CB 1.674 64.931 63.200 0.094 0.000 1.105 4 S HN 0.611 nan 8.310 nan 0.000 0.470 5 M N 4.512 124.215 119.600 0.171 0.000 2.259 5 M HA 0.629 5.108 4.480 -0.001 0.000 0.304 5 M C -1.322 175.107 176.300 0.214 0.000 1.019 5 M CA -0.382 55.056 55.300 0.231 0.000 0.922 5 M CB 1.296 34.066 32.600 0.284 0.000 1.600 5 M HN 0.741 nan 8.290 nan 0.000 0.433 6 R N 3.896 124.493 120.500 0.161 0.000 2.686 6 R HA 0.483 4.823 4.340 -0.001 0.000 0.286 6 R C -1.928 174.286 176.300 -0.143 0.000 0.969 6 R CA -0.710 55.377 56.100 -0.022 0.000 0.898 6 R CB 1.649 31.788 30.300 -0.269 0.000 1.183 6 R HN 0.666 nan 8.270 nan 0.000 0.456 7 Y N 0.940 121.086 120.300 -0.257 0.000 2.420 7 Y HA 0.508 5.057 4.550 -0.001 0.000 0.334 7 Y C -0.349 175.080 175.900 -0.787 0.000 1.094 7 Y CA -0.582 57.244 58.100 -0.457 0.000 1.126 7 Y CB 1.614 39.717 38.460 -0.595 0.000 1.217 7 Y HN 0.384 nan 8.280 nan 0.000 0.462 8 F N 2.603 122.265 119.950 -0.480 0.000 2.547 8 F HA 0.562 5.089 4.527 -0.000 0.000 0.316 8 F C -1.305 174.146 175.800 -0.581 0.000 1.121 8 F CA -1.127 56.675 58.000 -0.331 0.000 0.911 8 F CB 1.205 40.128 39.000 -0.129 0.000 1.179 8 F HN 0.189 nan 8.300 nan 0.000 0.443 9 F N 0.635 120.696 119.950 0.184 0.000 2.540 9 F HA 0.714 5.240 4.527 -0.001 0.000 0.317 9 F C -0.100 175.780 175.800 0.133 0.000 1.104 9 F CA -0.855 57.226 58.000 0.136 0.000 0.913 9 F CB 2.503 41.767 39.000 0.441 0.000 1.170 9 F HN 0.220 nan 8.300 nan 0.000 0.450 10 T N 1.206 115.866 114.554 0.177 0.000 2.916 10 T HA 0.542 4.891 4.350 -0.001 0.000 0.298 10 T C -1.215 173.637 174.700 0.254 0.000 1.031 10 T CA -0.862 61.331 62.100 0.154 0.000 0.993 10 T CB 1.818 70.717 68.868 0.052 0.000 1.045 10 T HN 0.524 nan 8.240 nan 0.000 0.454 11 S N 2.064 117.938 115.700 0.291 0.000 2.672 11 S HA 0.660 5.129 4.470 -0.001 0.000 0.291 11 S C -1.079 173.650 174.600 0.215 0.000 1.145 11 S CA -0.620 57.815 58.200 0.390 0.000 1.013 11 S CB 1.066 64.598 63.200 0.553 0.000 1.017 11 S HN 0.715 nan 8.310 nan 0.000 0.487 12 V N 5.374 125.395 119.914 0.179 0.000 2.444 12 V HA 0.816 4.936 4.120 -0.001 0.000 0.294 12 V C -0.008 176.154 176.094 0.114 0.000 1.022 12 V CA -0.362 62.008 62.300 0.116 0.000 0.850 12 V CB 1.518 33.377 31.823 0.061 0.000 0.992 12 V HN 1.007 nan 8.190 nan 0.000 0.426 13 S N 6.792 122.560 115.700 0.114 0.000 2.585 13 S HA 0.544 5.014 4.470 -0.001 0.000 0.273 13 S C -0.008 174.632 174.600 0.067 0.000 1.339 13 S CA -0.619 57.644 58.200 0.105 0.000 1.028 13 S CB 0.694 63.975 63.200 0.135 0.000 0.906 13 S HN 0.893 nan 8.310 nan 0.000 0.528 14 R N 1.497 122.033 120.500 0.061 0.000 2.547 14 R HA 0.318 4.657 4.340 -0.001 0.000 0.280 14 R C -2.994 173.329 176.300 0.038 0.000 1.630 14 R CA -1.634 54.490 56.100 0.039 0.000 1.470 14 R CB 1.057 31.381 30.300 0.039 0.000 1.178 14 R HN 0.547 nan 8.270 nan 0.000 0.591 15 P HA -0.008 nan 4.420 nan 0.000 0.267 15 P C 0.838 178.154 177.300 0.026 0.000 1.209 15 P CA 0.885 64.008 63.100 0.037 0.000 0.763 15 P CB 0.980 32.704 31.700 0.039 0.000 0.816 16 G N 3.802 112.618 108.800 0.026 0.000 2.179 16 G HA2 -0.298 3.662 3.960 -0.001 0.000 0.260 16 G HA3 -0.298 3.662 3.960 -0.001 0.000 0.260 16 G C 0.679 175.590 174.900 0.019 0.000 0.977 16 G CA -0.059 45.053 45.100 0.020 0.000 0.641 16 G HN 0.592 nan 8.290 nan 0.000 0.533 17 R N -0.611 119.903 120.500 0.022 0.000 2.615 17 R HA 0.480 4.820 4.340 -0.001 0.000 0.448 17 R C 1.216 177.532 176.300 0.027 0.000 1.009 17 R CA 0.553 56.666 56.100 0.021 0.000 1.111 17 R CB 0.710 31.021 30.300 0.018 0.000 1.461 17 R HN 1.495 nan 8.270 nan 0.000 0.587 18 G N 1.123 109.941 108.800 0.030 0.000 2.527 18 G HA2 -0.238 3.722 3.960 -0.001 0.000 0.227 18 G HA3 -0.238 3.722 3.960 -0.001 0.000 0.227 18 G C -0.744 174.182 174.900 0.043 0.000 1.291 18 G CA -0.749 44.371 45.100 0.033 0.000 0.904 18 G HN 0.160 nan 8.290 nan 0.000 0.577 19 E N 2.234 122.463 120.200 0.048 0.000 2.415 19 E HA 0.317 4.667 4.350 -0.001 0.000 0.262 19 E C -1.764 174.885 176.600 0.080 0.000 1.038 19 E CA -0.835 55.601 56.400 0.061 0.000 0.921 19 E CB 0.225 29.963 29.700 0.064 0.000 0.950 19 E HN 0.430 nan 8.360 nan 0.000 0.438 20 P HA 0.065 nan 4.420 nan 0.000 0.269 20 P C -0.076 177.324 177.300 0.165 0.000 1.215 20 P CA -0.295 62.882 63.100 0.129 0.000 0.780 20 P CB 0.500 32.292 31.700 0.153 0.000 0.898 21 R N 1.979 122.574 120.500 0.158 0.000 2.401 21 R HA 0.316 4.656 4.340 -0.001 0.000 0.299 21 R C -1.293 175.180 176.300 0.289 0.000 1.064 21 R CA 0.103 56.306 56.100 0.171 0.000 1.000 21 R CB -0.840 29.521 30.300 0.102 0.000 0.973 21 R HN 0.403 nan 8.270 nan 0.000 0.438 22 F N 6.133 126.177 119.950 0.158 0.000 2.518 22 F HA 0.552 5.078 4.527 -0.001 0.000 0.323 22 F C -1.217 174.735 175.800 0.253 0.000 1.129 22 F CA -1.178 56.963 58.000 0.234 0.000 0.920 22 F CB 1.115 40.289 39.000 0.289 0.000 1.160 22 F HN 0.429 nan 8.300 nan 0.000 0.440 23 I N 5.993 126.290 120.570 -0.454 0.000 2.447 23 I HA 0.650 4.820 4.170 -0.001 0.000 0.287 23 I C -0.704 175.082 176.117 -0.552 0.000 1.023 23 I CA -0.860 60.215 61.300 -0.374 0.000 1.083 23 I CB 1.696 39.595 38.000 -0.167 0.000 1.245 23 I HN 0.750 nan 8.210 nan 0.000 0.434 24 A N 6.187 128.773 122.820 -0.391 0.000 2.350 24 A HA 0.917 5.237 4.320 -0.001 0.000 0.324 24 A C -0.978 176.470 177.584 -0.227 0.000 1.118 24 A CA -0.555 51.273 52.037 -0.349 0.000 0.783 24 A CB 1.777 20.673 19.000 -0.174 0.000 1.236 24 A HN 0.440 nan 8.150 nan 0.000 0.457 25 V N 1.009 120.762 119.914 -0.269 0.000 2.808 25 V HA 0.728 4.848 4.120 -0.001 0.000 0.308 25 V C 0.450 176.394 176.094 -0.251 0.000 1.099 25 V CA -0.119 62.038 62.300 -0.237 0.000 0.920 25 V CB 2.270 33.984 31.823 -0.182 0.000 1.014 25 V HN 1.305 nan 8.190 nan 0.000 0.425 26 G N 2.445 110.919 108.800 -0.544 0.000 2.416 26 G HA2 0.707 4.667 3.960 -0.001 0.000 0.329 26 G HA3 0.707 4.667 3.960 -0.001 0.000 0.329 26 G C -1.871 172.655 174.900 -0.623 0.000 1.173 26 G CA -0.341 44.248 45.100 -0.851 0.000 0.929 26 G HN 0.455 nan 8.290 nan 0.000 0.475 27 Y N 0.066 120.369 120.300 0.005 0.000 2.536 27 Y HA 0.568 5.117 4.550 -0.001 0.000 0.347 27 Y C -0.168 176.018 175.900 0.476 0.000 1.000 27 Y CA -0.801 57.503 58.100 0.340 0.000 1.051 27 Y CB 2.993 41.619 38.460 0.276 0.000 1.259 27 Y HN 0.375 nan 8.280 nan 0.000 0.468 28 V N 3.666 123.951 119.914 0.618 0.000 2.444 28 V HA 0.278 4.397 4.120 -0.001 0.000 0.294 28 V C -0.390 175.933 176.094 0.381 0.000 1.022 28 V CA -0.884 61.633 62.300 0.361 0.000 0.850 28 V CB 1.011 32.923 31.823 0.147 0.000 0.992 28 V HN 0.991 nan 8.190 nan 0.000 0.426 29 D N 3.369 123.947 120.400 0.296 0.000 3.584 29 D HA -0.253 4.387 4.640 -0.001 0.000 0.153 29 D C 0.482 176.938 176.300 0.261 0.000 0.949 29 D CA 1.820 55.966 54.000 0.244 0.000 1.011 29 D CB -0.276 40.676 40.800 0.253 0.000 0.476 29 D HN 0.703 nan 8.370 nan 0.000 0.460 30 D N 0.794 121.372 120.400 0.297 0.000 2.460 30 D HA 0.146 4.785 4.640 -0.001 0.000 0.229 30 D C -0.252 176.470 176.300 0.703 0.000 1.170 30 D CA 0.394 54.622 54.000 0.379 0.000 0.827 30 D CB 0.058 40.997 40.800 0.232 0.000 0.973 30 D HN 0.060 nan 8.370 nan 0.000 0.496 31 T N 0.922 115.900 114.554 0.706 0.000 2.791 31 T HA 0.158 4.508 4.350 -0.001 0.000 0.288 31 T C 0.024 174.987 174.700 0.439 0.000 0.999 31 T CA -0.553 61.877 62.100 0.549 0.000 0.952 31 T CB 2.376 71.534 68.868 0.483 0.000 0.938 31 T HN -0.019 nan 8.240 nan 0.000 0.444 32 Q N 2.495 122.340 119.800 0.074 0.000 2.352 32 Q HA 0.293 4.632 4.340 -0.001 0.000 0.260 32 Q C -0.123 175.809 176.000 -0.113 0.000 0.976 32 Q CA -0.003 55.556 55.803 -0.406 0.000 0.881 32 Q CB 0.356 28.764 28.738 -0.550 0.000 1.235 32 Q HN 0.831 nan 8.270 nan 0.000 0.419 33 F N 2.033 121.785 119.950 -0.331 0.000 2.815 33 F HA 0.286 4.813 4.527 -0.000 0.000 0.328 33 F C -0.494 175.151 175.800 -0.259 0.000 0.982 33 F CA -0.377 57.386 58.000 -0.395 0.000 1.154 33 F CB 0.309 38.980 39.000 -0.550 0.000 0.980 33 F HN 0.191 nan 8.300 nan 0.000 0.603 34 V N 1.024 120.426 119.914 -0.854 0.000 2.962 34 V HA 0.923 5.042 4.120 -0.001 0.000 0.313 34 V C -0.904 174.995 176.094 -0.324 0.000 1.099 34 V CA -1.056 60.998 62.300 -0.410 0.000 0.971 34 V CB 1.871 33.533 31.823 -0.268 0.000 1.028 34 V HN 0.593 nan 8.190 nan 0.000 0.430 35 R N 2.151 122.574 120.500 -0.129 0.000 2.774 35 R HA 0.867 5.207 4.340 -0.001 0.000 0.272 35 R C -1.826 174.518 176.300 0.074 0.000 1.000 35 R CA -0.636 55.412 56.100 -0.087 0.000 0.906 35 R CB 1.784 32.000 30.300 -0.140 0.000 1.227 35 R HN 0.882 nan 8.270 nan 0.000 0.468 36 F N 1.046 120.944 119.950 -0.086 0.000 2.574 36 F HA 0.515 5.042 4.527 -0.000 0.000 0.313 36 F C -1.675 174.085 175.800 -0.066 0.000 1.130 36 F CA -0.619 57.365 58.000 -0.027 0.000 0.936 36 F CB 2.392 41.425 39.000 0.056 0.000 1.219 36 F HN 0.715 nan 8.300 nan 0.000 0.445 37 D N 2.534 122.590 120.400 -0.573 0.000 2.757 37 D HA 0.182 4.821 4.640 -0.001 0.000 0.249 37 D C 0.411 176.367 176.300 -0.573 0.000 1.168 37 D CA -0.066 53.714 54.000 -0.367 0.000 0.870 37 D CB 2.285 42.942 40.800 -0.238 0.000 1.411 37 D HN 0.542 nan 8.370 nan 0.000 0.525 38 S N 2.274 117.857 115.700 -0.195 0.000 2.507 38 S HA -0.109 4.360 4.470 -0.001 0.000 0.235 38 S C 0.655 175.213 174.600 -0.070 0.000 0.988 38 S CA 0.698 58.870 58.200 -0.046 0.000 0.944 38 S CB 0.109 63.475 63.200 0.277 0.000 0.762 38 S HN 0.355 nan 8.310 nan 0.000 0.526 39 D N 1.552 121.895 120.400 -0.094 0.000 2.349 39 D HA 0.471 5.111 4.640 -0.001 0.000 0.214 39 D C 0.804 177.042 176.300 -0.102 0.000 1.063 39 D CA 0.345 54.304 54.000 -0.069 0.000 0.847 39 D CB 0.420 41.196 40.800 -0.041 0.000 0.933 39 D HN 0.572 nan 8.370 nan 0.000 0.513 40 A N 0.381 123.099 122.820 -0.171 0.000 2.272 40 A HA 0.610 4.929 4.320 -0.001 0.000 0.275 40 A C 1.614 179.119 177.584 -0.132 0.000 1.096 40 A CA 0.235 52.174 52.037 -0.163 0.000 0.822 40 A CB 0.516 19.384 19.000 -0.219 0.000 1.088 40 A HN 0.107 nan 8.150 nan 0.000 0.495 41 A N 0.084 122.841 122.820 -0.106 0.000 1.898 41 A HA -0.050 4.269 4.320 -0.001 0.000 0.216 41 A C 2.363 179.906 177.584 -0.068 0.000 1.181 41 A CA 2.448 54.440 52.037 -0.075 0.000 0.620 41 A CB -1.116 17.845 19.000 -0.066 0.000 0.819 41 A HN 1.535 nan 8.150 nan 0.000 0.442 42 S N -2.586 113.064 115.700 -0.084 0.000 2.414 42 S HA -0.008 4.462 4.470 -0.001 0.000 0.227 42 S C 1.059 175.653 174.600 -0.010 0.000 1.022 42 S CA 1.181 59.352 58.200 -0.049 0.000 0.958 42 S CB -0.083 63.083 63.200 -0.057 0.000 0.797 42 S HN 0.540 nan 8.310 nan 0.000 0.493 43 Q N 0.401 120.172 119.800 -0.048 0.000 2.481 43 Q HA -0.159 4.180 4.340 -0.001 0.000 0.258 43 Q C -0.373 175.802 176.000 0.292 0.000 0.961 43 Q CA 0.903 56.740 55.803 0.056 0.000 1.121 43 Q CB -1.557 27.236 28.738 0.092 0.000 1.503 43 Q HN 0.789 nan 8.270 nan 0.000 0.544 44 R N -0.873 119.765 120.500 0.229 0.000 2.912 44 R HA 0.616 4.956 4.340 -0.001 0.000 0.262 44 R C -0.314 176.250 176.300 0.440 0.000 1.057 44 R CA -1.345 54.953 56.100 0.330 0.000 0.981 44 R CB 0.695 31.101 30.300 0.177 0.000 1.201 44 R HN 0.174 nan 8.270 nan 0.000 0.484 45 M N 1.747 121.604 119.600 0.429 0.000 2.238 45 M HA 0.078 4.557 4.480 -0.001 0.000 0.350 45 M C -0.781 175.724 176.300 0.342 0.000 1.321 45 M CA 1.110 56.662 55.300 0.421 0.000 1.097 45 M CB 0.352 33.175 32.600 0.371 0.000 1.713 45 M HN 0.400 nan 8.290 nan 0.000 0.455 46 E N 6.288 126.609 120.200 0.201 0.000 2.266 46 E HA 0.520 4.870 4.350 -0.001 0.000 0.268 46 E C -2.564 173.987 176.600 -0.083 0.000 0.879 46 E CA -2.083 54.270 56.400 -0.079 0.000 0.762 46 E CB 1.576 31.214 29.700 -0.103 0.000 1.199 46 E HN 0.468 nan 8.360 nan 0.000 0.422 47 P HA 0.202 nan 4.420 nan 0.000 0.277 47 P C -0.152 177.050 177.300 -0.163 0.000 1.240 47 P CA -0.388 62.633 63.100 -0.132 0.000 0.798 47 P CB 1.173 32.716 31.700 -0.262 0.000 0.979 48 R N 0.059 120.455 120.500 -0.174 0.000 2.539 48 R HA 0.478 4.818 4.340 -0.001 0.000 0.342 48 R C -0.052 176.104 176.300 -0.240 0.000 0.941 48 R CA -0.240 55.739 56.100 -0.203 0.000 1.146 48 R CB 0.502 30.671 30.300 -0.220 0.000 1.541 48 R HN 0.603 nan 8.270 nan 0.000 0.525 49 A N 0.927 123.534 122.820 -0.354 0.000 2.454 49 A HA 0.644 4.963 4.320 -0.001 0.000 0.302 49 A C -2.139 175.131 177.584 -0.524 0.000 1.079 49 A CA -1.217 50.511 52.037 -0.517 0.000 0.731 49 A CB 1.797 20.230 19.000 -0.945 0.000 1.299 49 A HN -0.164 nan 8.150 nan 0.000 0.413 50 P HA -0.084 nan 4.420 nan 0.000 0.221 50 P C 1.019 178.268 177.300 -0.084 0.000 1.150 50 P CA 1.091 64.099 63.100 -0.154 0.000 0.800 50 P CB -0.086 31.598 31.700 -0.027 0.000 0.787 51 W N -1.172 120.143 121.300 0.025 0.000 3.180 51 W HA 0.260 4.920 4.660 -0.000 0.000 0.254 51 W C 0.960 177.499 176.519 0.034 0.000 1.318 51 W CA -0.273 57.086 57.345 0.023 0.000 1.608 51 W CB -0.806 28.654 29.460 0.001 0.000 1.124 51 W HN -0.119 nan 8.180 nan 0.000 0.694 52 I N 1.100 121.606 120.570 -0.106 0.000 4.139 52 I HA -0.009 4.161 4.170 -0.001 0.000 0.335 52 I C 1.690 177.943 176.117 0.226 0.000 1.327 52 I CA 0.306 61.612 61.300 0.010 0.000 1.112 52 I CB 0.251 38.098 38.000 -0.255 0.000 1.058 52 I HN -0.102 nan 8.210 nan 0.000 0.396 53 E N 0.924 121.211 120.200 0.145 0.000 2.268 53 E HA -0.245 4.105 4.350 -0.001 0.000 0.195 53 E C 1.625 178.360 176.600 0.224 0.000 0.995 53 E CA 0.897 57.400 56.400 0.172 0.000 0.836 53 E CB 0.031 29.742 29.700 0.020 0.000 0.763 53 E HN 0.673 nan 8.360 nan 0.000 0.491 54 Q N 1.020 120.931 119.800 0.186 0.000 2.482 54 Q HA 0.005 4.345 4.340 -0.001 0.000 0.209 54 Q C 0.112 176.217 176.000 0.174 0.000 0.961 54 Q CA 0.307 56.207 55.803 0.162 0.000 0.945 54 Q CB 0.128 28.946 28.738 0.133 0.000 1.012 54 Q HN -0.012 nan 8.270 nan 0.000 0.515 55 E N 1.768 122.083 120.200 0.191 0.000 2.392 55 E HA 0.177 4.527 4.350 -0.001 0.000 0.264 55 E C 0.272 177.030 176.600 0.264 0.000 1.024 55 E CA 0.422 56.870 56.400 0.080 0.000 0.903 55 E CB 0.833 30.274 29.700 -0.432 0.000 0.963 55 E HN 0.376 nan 8.360 nan 0.000 0.432 56 G N 2.540 111.466 108.800 0.211 0.000 2.651 56 G HA2 0.137 4.096 3.960 -0.001 0.000 0.260 56 G HA3 0.137 4.096 3.960 -0.001 0.000 0.260 56 G C -1.596 173.511 174.900 0.344 0.000 1.216 56 G CA -0.944 44.309 45.100 0.254 0.000 0.913 56 G HN 0.296 nan 8.290 nan 0.000 0.535 57 P HA -0.087 nan 4.420 nan 0.000 0.219 57 P C 1.682 179.139 177.300 0.262 0.000 1.146 57 P CA 1.246 64.541 63.100 0.325 0.000 0.808 57 P CB 0.209 32.033 31.700 0.207 0.000 0.779 58 E N -1.241 119.077 120.200 0.196 0.000 2.208 58 E HA -0.210 4.139 4.350 -0.001 0.000 0.193 58 E C 1.961 178.618 176.600 0.095 0.000 0.988 58 E CA 0.968 57.449 56.400 0.135 0.000 0.828 58 E CB -1.346 28.425 29.700 0.118 0.000 0.763 58 E HN 0.344 nan 8.360 nan 0.000 0.478 59 Y N 0.772 121.047 120.300 -0.042 0.000 2.114 59 Y HA -0.208 4.341 4.550 -0.001 0.000 0.284 59 Y C 1.916 177.639 175.900 -0.295 0.000 1.143 59 Y CA 1.904 59.868 58.100 -0.225 0.000 1.135 59 Y CB -0.421 37.834 38.460 -0.341 0.000 0.980 59 Y HN -0.055 nan 8.280 nan 0.000 0.499 60 W N 0.913 122.376 121.300 0.271 0.000 2.358 60 W HA -0.172 4.488 4.660 -0.001 0.000 0.303 60 W C 2.128 178.679 176.519 0.053 0.000 1.208 60 W CA 1.069 58.512 57.345 0.164 0.000 1.274 60 W CB -0.433 29.133 29.460 0.177 0.000 1.138 60 W HN 0.084 nan 8.180 nan 0.000 0.515 61 D N -0.391 120.132 120.400 0.206 0.000 2.097 61 D HA -0.142 4.497 4.640 -0.001 0.000 0.195 61 D C 2.366 178.671 176.300 0.009 0.000 0.989 61 D CA 1.879 55.942 54.000 0.105 0.000 0.827 61 D CB -1.195 39.658 40.800 0.087 0.000 0.966 61 D HN 0.237 nan 8.370 nan 0.000 0.456 62 G N 1.088 109.847 108.800 -0.068 0.000 2.414 62 G HA2 -0.230 3.730 3.960 -0.001 0.000 0.215 62 G HA3 -0.230 3.730 3.960 -0.001 0.000 0.215 62 G C 1.524 176.303 174.900 -0.202 0.000 1.188 62 G CA 0.466 45.481 45.100 -0.142 0.000 0.783 62 G HN 0.110 nan 8.290 nan 0.000 0.537 63 E N 0.579 120.588 120.200 -0.319 0.000 2.085 63 E HA -0.116 4.234 4.350 -0.001 0.000 0.194 63 E C 2.746 179.268 176.600 -0.130 0.000 0.994 63 E CA 1.480 57.703 56.400 -0.296 0.000 0.801 63 E CB -1.011 28.433 29.700 -0.426 0.000 0.743 63 E HN 0.333 nan 8.360 nan 0.000 0.453 64 T N 1.143 115.687 114.554 -0.018 0.000 2.684 64 T HA -0.187 4.163 4.350 -0.001 0.000 0.267 64 T C 1.952 176.610 174.700 -0.069 0.000 1.036 64 T CA 1.626 63.738 62.100 0.020 0.000 1.148 64 T CB -0.169 68.772 68.868 0.121 0.000 0.863 64 T HN 0.182 nan 8.240 nan 0.000 0.436 65 R N 1.053 121.518 120.500 -0.058 0.000 2.091 65 R HA -0.091 4.248 4.340 -0.001 0.000 0.238 65 R C 2.261 178.498 176.300 -0.105 0.000 1.136 65 R CA 1.509 57.566 56.100 -0.071 0.000 0.959 65 R CB -0.060 30.207 30.300 -0.055 0.000 0.856 65 R HN 0.309 nan 8.270 nan 0.000 0.437 66 K N -0.277 120.049 120.400 -0.122 0.000 2.155 66 K HA -0.052 4.267 4.320 -0.001 0.000 0.203 66 K C 1.928 178.460 176.600 -0.112 0.000 1.052 66 K CA 0.960 57.184 56.287 -0.104 0.000 0.948 66 K CB 0.018 32.431 32.500 -0.145 0.000 0.728 66 K HN 0.090 nan 8.250 nan 0.000 0.448 67 V N 1.463 121.249 119.914 -0.213 0.000 2.719 67 V HA -0.169 3.950 4.120 -0.001 0.000 0.252 67 V C 1.677 177.571 176.094 -0.333 0.000 1.065 67 V CA 1.586 63.730 62.300 -0.259 0.000 1.086 67 V CB -0.126 31.532 31.823 -0.274 0.000 0.700 67 V HN 0.180 nan 8.190 nan 0.000 0.467 68 K N 0.238 120.434 120.400 -0.340 0.000 2.097 68 K HA -0.050 4.269 4.320 -0.001 0.000 0.206 68 K C 2.220 178.683 176.600 -0.228 0.000 1.049 68 K CA 1.484 57.598 56.287 -0.288 0.000 0.933 68 K CB -0.430 31.968 32.500 -0.170 0.000 0.717 68 K HN 0.556 nan 8.250 nan 0.000 0.442 69 A N 0.528 123.253 122.820 -0.159 0.000 1.902 69 A HA -0.195 4.125 4.320 -0.001 0.000 0.217 69 A C 1.687 179.136 177.584 -0.226 0.000 1.181 69 A CA 1.628 53.574 52.037 -0.152 0.000 0.623 69 A CB -0.739 18.198 19.000 -0.105 0.000 0.818 69 A HN 0.283 nan 8.150 nan 0.000 0.443 70 H N 0.500 119.338 119.070 -0.387 0.000 2.352 70 H HA -0.077 4.479 4.556 -0.001 0.000 0.299 70 H C 2.597 177.407 175.328 -0.863 0.000 1.097 70 H CA 1.884 57.596 56.048 -0.560 0.000 1.311 70 H CB -0.192 29.286 29.762 -0.473 0.000 1.377 70 H HN 0.536 nan 8.280 nan 0.000 0.504 71 S N 0.456 115.606 115.700 -0.915 0.000 2.356 71 S HA -0.217 4.252 4.470 -0.001 0.000 0.223 71 S C 2.008 176.259 174.600 -0.581 0.000 1.032 71 S CA 1.093 58.500 58.200 -1.321 0.000 1.005 71 S CB -0.272 62.391 63.200 -0.895 0.000 0.867 71 S HN 0.451 nan 8.310 nan 0.000 0.449 72 Q N 0.622 120.203 119.800 -0.365 0.000 2.096 72 Q HA -0.201 4.139 4.340 -0.001 0.000 0.208 72 Q C 2.707 178.613 176.000 -0.157 0.000 0.993 72 Q CA 2.209 57.891 55.803 -0.202 0.000 0.862 72 Q CB -0.706 27.938 28.738 -0.157 0.000 0.915 72 Q HN 0.849 nan 8.270 nan 0.000 0.416 73 T N -2.725 111.707 114.554 -0.203 0.000 2.708 73 T HA -0.197 4.153 4.350 -0.001 0.000 0.266 73 T C 1.505 176.253 174.700 0.080 0.000 1.037 73 T CA 1.699 63.748 62.100 -0.086 0.000 1.146 73 T CB -0.748 68.052 68.868 -0.114 0.000 0.865 73 T HN 0.486 nan 8.240 nan 0.000 0.435 74 H N 0.517 119.559 119.070 -0.046 0.000 2.387 74 H HA 0.032 4.587 4.556 -0.001 0.000 0.299 74 H C 2.806 178.152 175.328 0.029 0.000 1.099 74 H CA 1.119 57.195 56.048 0.047 0.000 1.315 74 H CB -0.034 29.784 29.762 0.094 0.000 1.380 74 H HN 0.263 nan 8.280 nan 0.000 0.513 75 R N 1.006 121.557 120.500 0.085 0.000 2.083 75 R HA -0.130 4.209 4.340 -0.001 0.000 0.237 75 R C 2.127 178.447 176.300 0.032 0.000 1.137 75 R CA 1.614 57.744 56.100 0.050 0.000 0.951 75 R CB -0.222 30.077 30.300 -0.000 0.000 0.851 75 R HN 0.148 nan 8.270 nan 0.000 0.434 76 V N 1.430 121.349 119.914 0.008 0.000 2.453 76 V HA -0.173 3.947 4.120 -0.001 0.000 0.247 76 V C 1.625 177.695 176.094 -0.040 0.000 1.048 76 V CA 1.793 64.080 62.300 -0.021 0.000 1.049 76 V CB -0.474 31.330 31.823 -0.032 0.000 0.672 76 V HN 0.313 nan 8.190 nan 0.000 0.457 77 D N 0.459 120.864 120.400 0.007 0.000 2.149 77 D HA -0.159 4.481 4.640 -0.001 0.000 0.198 77 D C 2.096 178.341 176.300 -0.092 0.000 0.990 77 D CA 1.253 55.234 54.000 -0.032 0.000 0.839 77 D CB -0.260 40.616 40.800 0.127 0.000 0.948 77 D HN 0.344 nan 8.370 nan 0.000 0.460 78 L N 0.335 121.562 121.223 0.006 0.000 2.046 78 L HA -0.056 4.283 4.340 -0.001 0.000 0.208 78 L C 2.587 179.439 176.870 -0.029 0.000 1.077 78 L CA 1.432 56.298 54.840 0.043 0.000 0.747 78 L CB -0.655 41.479 42.059 0.125 0.000 0.896 78 L HN 0.089 nan 8.230 nan 0.000 0.432 79 G N -1.186 107.585 108.800 -0.048 0.000 2.432 79 G HA2 -0.210 3.750 3.960 -0.001 0.000 0.219 79 G HA3 -0.210 3.750 3.960 -0.001 0.000 0.219 79 G C 1.580 176.369 174.900 -0.185 0.000 1.135 79 G CA 1.316 46.367 45.100 -0.081 0.000 0.767 79 G HN 0.296 nan 8.290 nan 0.000 0.550 80 T N 1.015 115.398 114.554 -0.284 0.000 2.852 80 T HA 0.088 4.437 4.350 -0.001 0.000 0.256 80 T C 2.439 176.679 174.700 -0.767 0.000 1.038 80 T CA 0.453 62.250 62.100 -0.506 0.000 1.141 80 T CB -0.156 68.384 68.868 -0.546 0.000 0.869 80 T HN 0.123 nan 8.240 nan 0.000 0.439 81 L N 0.683 121.506 121.223 -0.666 0.000 2.083 81 L HA -0.060 4.280 4.340 -0.001 0.000 0.209 81 L C 2.935 179.606 176.870 -0.332 0.000 1.083 81 L CA 1.214 55.657 54.840 -0.662 0.000 0.752 81 L CB -0.474 40.964 42.059 -1.035 0.000 0.899 81 L HN 0.132 nan 8.230 nan 0.000 0.433 82 R N 0.223 120.584 120.500 -0.231 0.000 2.096 82 R HA -0.145 4.195 4.340 -0.001 0.000 0.235 82 R C 2.206 178.472 176.300 -0.056 0.000 1.127 82 R CA 1.459 57.505 56.100 -0.089 0.000 0.968 82 R CB -0.417 29.841 30.300 -0.070 0.000 0.861 82 R HN 0.444 nan 8.270 nan 0.000 0.440 83 G N -0.347 108.372 108.800 -0.135 0.000 2.402 83 G HA2 -0.252 3.708 3.960 -0.001 0.000 0.216 83 G HA3 -0.252 3.708 3.960 -0.001 0.000 0.216 83 G C 1.014 175.907 174.900 -0.012 0.000 1.162 83 G CA 0.421 45.468 45.100 -0.089 0.000 0.777 83 G HN 0.276 nan 8.290 nan 0.000 0.539 84 Y N -0.259 119.923 120.300 -0.196 0.000 2.224 84 Y HA -0.017 4.533 4.550 -0.001 0.000 0.289 84 Y C 1.929 177.603 175.900 -0.375 0.000 1.146 84 Y CA 0.083 57.982 58.100 -0.336 0.000 1.182 84 Y CB -0.629 37.516 38.460 -0.525 0.000 0.983 84 Y HN 0.309 nan 8.280 nan 0.000 0.524 85 Y N -0.460 119.895 120.300 0.092 0.000 2.485 85 Y HA 0.179 4.729 4.550 -0.001 0.000 0.260 85 Y C 1.034 176.964 175.900 0.048 0.000 1.173 85 Y CA -0.501 57.644 58.100 0.075 0.000 1.252 85 Y CB -0.603 37.918 38.460 0.102 0.000 1.123 85 Y HN 0.170 nan 8.280 nan 0.000 0.524 86 N N 1.370 120.151 118.700 0.134 0.000 2.710 86 N HA -0.257 4.482 4.740 -0.001 0.000 0.249 86 N C -0.524 175.041 175.510 0.093 0.000 1.059 86 N CA 0.086 53.189 53.050 0.089 0.000 0.720 86 N CB -0.370 38.161 38.487 0.073 0.000 0.983 86 N HN 0.537 nan 8.380 nan 0.000 0.544 87 Q N 0.156 120.013 119.800 0.095 0.000 2.317 87 Q HA 0.338 4.678 4.340 -0.001 0.000 0.229 87 Q C 0.592 176.641 176.000 0.082 0.000 0.984 87 Q CA -0.281 55.576 55.803 0.090 0.000 0.911 87 Q CB 1.004 29.772 28.738 0.050 0.000 1.217 87 Q HN 0.397 nan 8.270 nan 0.000 0.501 88 S N -0.173 115.590 115.700 0.106 0.000 2.645 88 S HA 0.110 4.579 4.470 -0.001 0.000 0.266 88 S C 0.526 175.190 174.600 0.106 0.000 1.258 88 S CA -0.679 57.574 58.200 0.089 0.000 0.990 88 S CB 0.833 64.081 63.200 0.078 0.000 0.967 88 S HN 0.615 nan 8.310 nan 0.000 0.556 89 E N 0.400 120.646 120.200 0.077 0.000 2.482 89 E HA -0.006 4.343 4.350 -0.001 0.000 0.196 89 E C 1.841 178.488 176.600 0.078 0.000 1.047 89 E CA 0.692 57.138 56.400 0.076 0.000 0.869 89 E CB -0.261 29.469 29.700 0.049 0.000 0.836 89 E HN 0.782 nan 8.360 nan 0.000 0.520 90 A N 1.438 124.302 122.820 0.073 0.000 2.067 90 A HA 0.112 4.431 4.320 -0.001 0.000 0.217 90 A C 1.355 178.962 177.584 0.039 0.000 1.156 90 A CA 0.884 52.950 52.037 0.049 0.000 0.683 90 A CB 0.011 19.033 19.000 0.037 0.000 0.808 90 A HN 0.182 nan 8.150 nan 0.000 0.455 91 G N -1.013 107.827 108.800 0.067 0.000 2.441 91 G HA2 0.446 4.406 3.960 -0.001 0.000 0.334 91 G HA3 0.446 4.406 3.960 -0.001 0.000 0.334 91 G C -0.365 174.466 174.900 -0.115 0.000 1.161 91 G CA 0.105 45.178 45.100 -0.045 0.000 0.935 91 G HN 0.184 nan 8.290 nan 0.000 0.488 92 S N -0.067 115.481 115.700 -0.253 0.000 2.537 92 S HA 0.535 5.004 4.470 -0.001 0.000 0.275 92 S C -0.416 173.895 174.600 -0.481 0.000 1.272 92 S CA -0.676 57.402 58.200 -0.204 0.000 1.050 92 S CB 0.198 63.324 63.200 -0.123 0.000 0.961 92 S HN 0.568 nan 8.310 nan 0.000 0.496 93 H N 1.605 120.668 119.070 -0.012 0.000 2.894 93 H HA 0.482 5.038 4.556 -0.000 0.000 0.368 93 H C -0.777 174.523 175.328 -0.047 0.000 1.181 93 H CA -0.660 55.337 56.048 -0.085 0.000 1.146 93 H CB 1.929 31.659 29.762 -0.053 0.000 1.839 93 H HN 0.514 nan 8.280 nan 0.000 0.557 94 T N 1.574 116.122 114.554 -0.011 0.000 2.848 94 T HA 0.364 4.714 4.350 -0.001 0.000 0.285 94 T C -0.462 174.265 174.700 0.046 0.000 0.995 94 T CA -0.553 61.555 62.100 0.013 0.000 0.970 94 T CB 1.948 70.792 68.868 -0.039 0.000 0.976 94 T HN 0.157 nan 8.240 nan 0.000 0.441 95 V N 3.257 123.206 119.914 0.058 0.000 2.628 95 V HA 0.590 4.710 4.120 -0.001 0.000 0.306 95 V C -0.755 175.228 176.094 -0.186 0.000 1.045 95 V CA -0.559 61.708 62.300 -0.054 0.000 0.905 95 V CB 2.095 33.884 31.823 -0.056 0.000 0.997 95 V HN 0.850 nan 8.190 nan 0.000 0.436 96 Q N 3.451 123.045 119.800 -0.344 0.000 2.345 96 Q HA 0.615 4.954 4.340 -0.001 0.000 0.275 96 Q C -1.107 174.691 176.000 -0.338 0.000 1.063 96 Q CA -0.703 54.985 55.803 -0.192 0.000 0.819 96 Q CB 3.227 31.947 28.738 -0.031 0.000 1.356 96 Q HN 0.635 nan 8.270 nan 0.000 0.418 97 R N 2.516 123.004 120.500 -0.019 0.000 2.673 97 R HA 0.617 4.957 4.340 -0.001 0.000 0.281 97 R C -1.700 174.756 176.300 0.260 0.000 0.991 97 R CA -0.574 55.591 56.100 0.107 0.000 0.896 97 R CB 1.773 32.249 30.300 0.292 0.000 1.201 97 R HN 0.632 nan 8.270 nan 0.000 0.457 98 M N 5.259 124.937 119.600 0.130 0.000 2.267 98 M HA 0.330 4.810 4.480 -0.001 0.000 0.289 98 M C -2.075 174.288 176.300 0.105 0.000 1.043 98 M CA -0.643 54.640 55.300 -0.029 0.000 0.928 98 M CB 1.770 34.278 32.600 -0.153 0.000 1.613 98 M HN 0.729 nan 8.290 nan 0.000 0.450 99 Y N 2.028 122.424 120.300 0.160 0.000 2.615 99 Y HA 0.968 5.517 4.550 -0.000 0.000 0.341 99 Y C -0.449 175.639 175.900 0.314 0.000 1.089 99 Y CA -0.499 57.785 58.100 0.306 0.000 1.049 99 Y CB 1.258 40.026 38.460 0.513 0.000 1.296 99 Y HN 0.933 nan 8.280 nan 0.000 0.470 100 G N -0.646 108.566 108.800 0.687 0.000 2.343 100 G HA2 0.451 4.411 3.960 -0.001 0.000 0.289 100 G HA3 0.451 4.411 3.960 -0.001 0.000 0.289 100 G C -1.691 173.508 174.900 0.500 0.000 1.295 100 G CA -0.469 44.976 45.100 0.575 0.000 0.869 100 G HN 1.657 nan 8.290 nan 0.000 0.522 101 c N -0.853 117.975 118.600 0.380 0.000 2.797 101 c HA 0.864 5.434 4.570 -0.001 0.000 0.306 101 c C -1.211 173.011 174.090 0.219 0.000 1.207 101 c CA -1.252 55.275 56.329 0.330 0.000 1.507 101 c CB 1.551 44.243 42.510 0.303 0.000 2.028 101 c HN 0.714 nan 8.230 nan 0.000 0.475 102 D N 1.342 121.821 120.400 0.132 0.000 2.163 102 D HA 0.634 5.273 4.640 -0.001 0.000 0.248 102 D C 0.137 176.412 176.300 -0.042 0.000 1.035 102 D CA -0.073 53.961 54.000 0.057 0.000 0.872 102 D CB 2.050 42.885 40.800 0.058 0.000 1.183 102 D HN 0.873 nan 8.370 nan 0.000 0.445 103 V N -1.102 118.818 119.914 0.009 0.000 2.919 103 V HA 0.977 5.097 4.120 -0.001 0.000 0.316 103 V C 0.588 176.714 176.094 0.054 0.000 1.077 103 V CA -0.754 61.559 62.300 0.023 0.000 0.977 103 V CB 1.545 33.401 31.823 0.054 0.000 1.039 103 V HN 0.478 nan 8.190 nan 0.000 0.441 104 G N 0.913 109.764 108.800 0.085 0.000 2.531 104 G HA2 0.425 4.384 3.960 -0.001 0.000 0.281 104 G HA3 0.425 4.384 3.960 -0.001 0.000 0.281 104 G C 0.974 175.998 174.900 0.205 0.000 1.382 104 G CA 0.064 45.220 45.100 0.093 0.000 1.045 104 G HN 1.424 nan 8.290 nan 0.000 0.533 105 S N -0.221 115.571 115.700 0.152 0.000 2.419 105 S HA -0.161 4.309 4.470 -0.001 0.000 0.233 105 S C 1.467 176.164 174.600 0.161 0.000 1.016 105 S CA 1.795 60.101 58.200 0.176 0.000 0.974 105 S CB -0.213 63.031 63.200 0.072 0.000 0.786 105 S HN 0.679 nan 8.310 nan 0.000 0.492 106 D N -1.317 119.161 120.400 0.131 0.000 2.340 106 D HA -0.064 4.575 4.640 -0.001 0.000 0.220 106 D C -0.010 176.395 176.300 0.176 0.000 1.039 106 D CA -0.148 53.883 54.000 0.051 0.000 0.866 106 D CB -0.677 40.147 40.800 0.039 0.000 0.913 106 D HN 0.450 nan 8.370 nan 0.000 0.523 107 W N 0.649 121.974 121.300 0.041 0.000 2.560 107 W HA -0.219 4.441 4.660 -0.000 0.000 0.279 107 W C -0.094 176.454 176.519 0.048 0.000 1.090 107 W CA -0.655 56.718 57.345 0.046 0.000 0.535 107 W CB -2.494 26.980 29.460 0.023 0.000 2.121 107 W HN 0.062 nan 8.180 nan 0.000 1.314 108 R N 0.105 120.749 120.500 0.241 0.000 2.528 108 R HA 0.416 4.756 4.340 -0.001 0.000 0.271 108 R C 0.439 176.849 176.300 0.184 0.000 1.056 108 R CA -1.033 55.181 56.100 0.190 0.000 1.117 108 R CB 0.316 30.704 30.300 0.146 0.000 1.085 108 R HN -0.156 nan 8.270 nan 0.000 0.530 109 F N 1.966 121.950 119.950 0.057 0.000 2.623 109 F HA -0.140 4.387 4.527 -0.001 0.000 0.386 109 F C 0.502 176.327 175.800 0.041 0.000 1.068 109 F CA 0.437 58.463 58.000 0.043 0.000 1.265 109 F CB 0.419 39.433 39.000 0.024 0.000 1.026 109 F HN 0.357 nan 8.300 nan 0.000 0.568 110 L N 5.146 125.916 121.223 -0.754 0.000 2.445 110 L HA 0.406 4.745 4.340 -0.001 0.000 0.207 110 L C 0.244 176.563 176.870 -0.918 0.000 1.053 110 L CA 0.645 55.131 54.840 -0.589 0.000 0.841 110 L CB -0.142 41.749 42.059 -0.281 0.000 1.074 110 L HN 0.730 nan 8.230 nan 0.000 0.479 111 R N -1.776 117.969 120.500 -1.259 0.000 2.728 111 R HA 0.513 4.852 4.340 -0.001 0.000 0.259 111 R C -1.381 174.689 176.300 -0.384 0.000 1.057 111 R CA -0.074 55.599 56.100 -0.712 0.000 0.908 111 R CB 1.041 31.085 30.300 -0.425 0.000 1.259 111 R HN 0.102 nan 8.270 nan 0.000 0.472 112 G N 1.745 110.538 108.800 -0.013 0.000 2.574 112 G HA2 0.717 4.677 3.960 -0.001 0.000 0.299 112 G HA3 0.717 4.677 3.960 -0.001 0.000 0.299 112 G C -1.986 172.992 174.900 0.131 0.000 1.298 112 G CA -0.302 44.963 45.100 0.275 0.000 0.952 112 G HN 0.322 nan 8.290 nan 0.000 0.477 113 Y N -0.391 120.064 120.300 0.259 0.000 2.571 113 Y HA 0.615 5.165 4.550 -0.000 0.000 0.341 113 Y C -0.388 175.743 175.900 0.385 0.000 1.076 113 Y CA -1.042 57.210 58.100 0.253 0.000 1.029 113 Y CB 2.709 41.288 38.460 0.200 0.000 1.308 113 Y HN 0.664 nan 8.280 nan 0.000 0.461 114 H N 2.449 121.790 119.070 0.452 0.000 3.240 114 H HA 0.333 4.888 4.556 -0.001 0.000 0.329 114 H C -1.888 173.733 175.328 0.489 0.000 1.024 114 H CA -0.453 55.882 56.048 0.479 0.000 1.487 114 H CB 1.225 31.232 29.762 0.408 0.000 1.909 114 H HN 0.901 nan 8.280 nan 0.000 0.465 115 Q N 3.860 123.765 119.800 0.174 0.000 2.377 115 Q HA 0.292 4.631 4.340 -0.001 0.000 0.271 115 Q C -1.578 174.582 176.000 0.267 0.000 1.077 115 Q CA -1.076 54.894 55.803 0.277 0.000 0.820 115 Q CB 3.457 32.340 28.738 0.241 0.000 1.347 115 Q HN 0.510 nan 8.270 nan 0.000 0.444 116 Y N 0.187 120.641 120.300 0.257 0.000 2.457 116 Y HA 0.639 5.189 4.550 -0.001 0.000 0.343 116 Y C -1.521 174.556 175.900 0.294 0.000 0.994 116 Y CA -0.586 57.679 58.100 0.276 0.000 1.031 116 Y CB 1.872 40.573 38.460 0.401 0.000 1.246 116 Y HN 0.739 nan 8.280 nan 0.000 0.449 117 A N 4.554 127.489 122.820 0.192 0.000 2.401 117 A HA 0.652 4.972 4.320 -0.001 0.000 0.310 117 A C -2.487 175.243 177.584 0.245 0.000 1.075 117 A CA -0.587 51.610 52.037 0.266 0.000 0.746 117 A CB 1.018 20.106 19.000 0.147 0.000 1.277 117 A HN 0.670 nan 8.150 nan 0.000 0.425 118 Y N 1.217 121.611 120.300 0.156 0.000 2.364 118 Y HA 0.413 4.962 4.550 -0.000 0.000 0.340 118 Y C 0.017 175.938 175.900 0.034 0.000 0.975 118 Y CA -0.869 57.257 58.100 0.043 0.000 1.089 118 Y CB 1.159 39.612 38.460 -0.012 0.000 1.192 118 Y HN 0.902 nan 8.280 nan 0.000 0.454 119 D N 4.219 124.394 120.400 -0.376 0.000 2.792 119 D HA -0.203 4.437 4.640 -0.001 0.000 0.231 119 D C 1.075 177.302 176.300 -0.122 0.000 1.160 119 D CA 1.965 55.774 54.000 -0.318 0.000 0.697 119 D CB -1.163 39.362 40.800 -0.460 0.000 1.070 119 D HN 1.251 nan 8.370 nan 0.000 0.426 120 G N -0.419 108.355 108.800 -0.044 0.000 2.141 120 G HA2 -0.312 3.648 3.960 -0.001 0.000 0.242 120 G HA3 -0.312 3.648 3.960 -0.001 0.000 0.242 120 G C 0.122 175.040 174.900 0.030 0.000 0.982 120 G CA 0.698 45.794 45.100 -0.006 0.000 0.662 120 G HN 0.725 nan 8.290 nan 0.000 0.527 121 K N -0.309 120.130 120.400 0.065 0.000 2.508 121 K HA 0.623 4.943 4.320 -0.001 0.000 0.260 121 K C -1.268 175.438 176.600 0.177 0.000 0.949 121 K CA -1.268 55.078 56.287 0.100 0.000 0.834 121 K CB 1.720 34.264 32.500 0.073 0.000 1.365 121 K HN -0.121 nan 8.250 nan 0.000 0.437 122 D N 1.304 121.810 120.400 0.177 0.000 2.533 122 D HA -0.070 4.570 4.640 -0.001 0.000 0.236 122 D C -0.285 176.198 176.300 0.305 0.000 1.137 122 D CA 0.585 54.720 54.000 0.226 0.000 0.867 122 D CB 0.355 41.257 40.800 0.170 0.000 1.170 122 D HN 0.593 nan 8.370 nan 0.000 0.474 123 Y N 3.084 123.527 120.300 0.239 0.000 2.624 123 Y HA 0.365 4.915 4.550 -0.000 0.000 0.260 123 Y C 0.195 176.183 175.900 0.147 0.000 1.090 123 Y CA 0.100 58.338 58.100 0.230 0.000 1.347 123 Y CB 0.568 39.234 38.460 0.343 0.000 1.349 123 Y HN 0.409 nan 8.280 nan 0.000 0.502 124 I N 0.802 121.470 120.570 0.163 0.000 2.802 124 I HA 0.686 4.856 4.170 -0.001 0.000 0.298 124 I C -1.706 174.648 176.117 0.396 0.000 1.176 124 I CA -1.059 60.281 61.300 0.067 0.000 1.025 124 I CB 2.108 39.954 38.000 -0.257 0.000 1.243 124 I HN 0.209 nan 8.210 nan 0.000 0.424 125 A N 5.973 129.070 122.820 0.462 0.000 2.486 125 A HA 0.643 4.963 4.320 -0.001 0.000 0.300 125 A C -1.821 176.099 177.584 0.560 0.000 1.048 125 A CA -0.523 51.833 52.037 0.531 0.000 0.696 125 A CB 1.609 20.811 19.000 0.337 0.000 1.278 125 A HN 0.598 nan 8.150 nan 0.000 0.405 126 L N 2.119 123.607 121.223 0.443 0.000 2.361 126 L HA 0.294 4.634 4.340 -0.001 0.000 0.278 126 L C 0.623 177.489 176.870 -0.007 0.000 1.113 126 L CA 0.379 55.185 54.840 -0.056 0.000 0.849 126 L CB 0.111 42.099 42.059 -0.119 0.000 1.155 126 L HN 0.714 nan 8.230 nan 0.000 0.452 127 K N 3.294 123.636 120.400 -0.097 0.000 2.156 127 K HA 0.003 4.323 4.320 -0.001 0.000 0.242 127 K C 0.829 177.393 176.600 -0.060 0.000 1.033 127 K CA -0.182 56.079 56.287 -0.044 0.000 0.878 127 K CB 0.468 32.936 32.500 -0.054 0.000 1.057 127 K HN 0.650 nan 8.250 nan 0.000 0.505 128 E N 1.059 121.232 120.200 -0.045 0.000 2.268 128 E HA -0.168 4.182 4.350 -0.001 0.000 0.195 128 E C 0.825 177.403 176.600 -0.037 0.000 0.995 128 E CA 1.024 57.389 56.400 -0.059 0.000 0.836 128 E CB 0.138 29.802 29.700 -0.061 0.000 0.763 128 E HN 0.498 nan 8.360 nan 0.000 0.491 129 D N 0.110 120.484 120.400 -0.043 0.000 2.363 129 D HA -0.132 4.508 4.640 -0.001 0.000 0.226 129 D C 0.952 177.217 176.300 -0.059 0.000 1.020 129 D CA 0.114 54.093 54.000 -0.035 0.000 0.892 129 D CB -0.471 40.307 40.800 -0.036 0.000 0.900 129 D HN 0.229 nan 8.370 nan 0.000 0.531 130 L N -1.278 119.891 121.223 -0.090 0.000 3.858 130 L HA -0.293 4.047 4.340 -0.001 0.000 0.425 130 L C 1.054 177.805 176.870 -0.198 0.000 1.177 130 L CA 0.486 55.242 54.840 -0.141 0.000 0.943 130 L CB -1.748 40.270 42.059 -0.068 0.000 1.861 130 L HN 0.150 nan 8.230 nan 0.000 0.985 131 R N -1.438 118.934 120.500 -0.214 0.000 2.521 131 R HA 0.308 4.647 4.340 -0.001 0.000 0.289 131 R C 0.397 176.557 176.300 -0.233 0.000 0.936 131 R CA 0.647 56.641 56.100 -0.176 0.000 1.089 131 R CB 1.322 31.569 30.300 -0.089 0.000 1.348 131 R HN 0.283 nan 8.270 nan 0.000 0.536 132 S N -0.848 114.631 115.700 -0.370 0.000 2.596 132 S HA 0.532 5.002 4.470 -0.001 0.000 0.270 132 S C -2.087 172.288 174.600 -0.375 0.000 1.155 132 S CA -0.733 57.310 58.200 -0.263 0.000 0.827 132 S CB 0.834 63.984 63.200 -0.083 0.000 1.130 132 S HN 0.207 nan 8.310 nan 0.000 0.467 133 W N 1.044 122.373 121.300 0.048 0.000 2.736 133 W HA 0.548 5.207 4.660 -0.001 0.000 0.335 133 W C -0.398 176.128 176.519 0.012 0.000 1.059 133 W CA -0.598 56.780 57.345 0.055 0.000 1.226 133 W CB 2.043 31.534 29.460 0.053 0.000 1.416 133 W HN 0.474 nan 8.180 nan 0.000 0.505 134 T N 2.647 117.364 114.554 0.272 0.000 2.758 134 T HA 0.634 4.983 4.350 -0.001 0.000 0.285 134 T C -0.201 174.549 174.700 0.082 0.000 0.981 134 T CA -0.384 61.799 62.100 0.139 0.000 0.965 134 T CB 0.717 69.656 68.868 0.118 0.000 0.927 134 T HN 0.477 nan 8.240 nan 0.000 0.448 135 A N 2.174 124.978 122.820 -0.026 0.000 2.305 135 A HA 0.776 5.095 4.320 -0.001 0.000 0.322 135 A C 1.302 178.812 177.584 -0.123 0.000 1.187 135 A CA -0.549 51.388 52.037 -0.167 0.000 0.825 135 A CB 0.679 19.522 19.000 -0.263 0.000 1.164 135 A HN 0.926 nan 8.150 nan 0.000 0.498 136 A N 1.889 124.624 122.820 -0.143 0.000 1.929 136 A HA 0.238 4.558 4.320 -0.001 0.000 0.216 136 A C 0.772 178.341 177.584 -0.025 0.000 1.176 136 A CA 1.929 53.944 52.037 -0.037 0.000 0.628 136 A CB -0.375 18.645 19.000 0.034 0.000 0.816 136 A HN 0.923 nan 8.150 nan 0.000 0.444 137 D N -3.987 116.376 120.400 -0.062 0.000 2.867 137 D HA 0.317 4.957 4.640 -0.001 0.000 0.308 137 D C 0.659 176.901 176.300 -0.098 0.000 1.202 137 D CA -0.683 53.305 54.000 -0.021 0.000 1.035 137 D CB -0.201 40.654 40.800 0.092 0.000 1.427 137 D HN -0.116 nan 8.370 nan 0.000 0.570 138 M N -0.226 119.327 119.600 -0.078 0.000 2.296 138 M HA 0.036 4.516 4.480 -0.001 0.000 0.265 138 M C 1.862 178.019 176.300 -0.238 0.000 1.064 138 M CA 1.375 56.593 55.300 -0.138 0.000 1.109 138 M CB -0.760 31.784 32.600 -0.093 0.000 1.396 138 M HN 0.650 nan 8.290 nan 0.000 0.430 139 A N 0.169 122.840 122.820 -0.249 0.000 1.930 139 A HA 0.061 4.381 4.320 -0.001 0.000 0.217 139 A C 2.291 179.594 177.584 -0.468 0.000 1.175 139 A CA 1.680 53.448 52.037 -0.448 0.000 0.627 139 A CB -0.628 17.962 19.000 -0.682 0.000 0.815 139 A HN 0.472 nan 8.150 nan 0.000 0.443 140 A N -1.272 121.305 122.820 -0.405 0.000 2.119 140 A HA -0.028 4.292 4.320 -0.001 0.000 0.217 140 A C 1.984 179.200 177.584 -0.614 0.000 1.153 140 A CA 1.538 53.141 52.037 -0.724 0.000 0.692 140 A CB -0.337 18.021 19.000 -1.069 0.000 0.799 140 A HN 0.523 nan 8.150 nan 0.000 0.458 141 Q N -0.370 119.140 119.800 -0.484 0.000 2.170 141 Q HA -0.108 4.231 4.340 -0.001 0.000 0.203 141 Q C 1.969 177.576 176.000 -0.655 0.000 0.976 141 Q CA 2.151 57.645 55.803 -0.515 0.000 0.858 141 Q CB -0.452 28.065 28.738 -0.367 0.000 0.907 141 Q HN 0.643 nan 8.270 nan 0.000 0.433 142 T N -0.842 113.395 114.554 -0.528 0.000 2.788 142 T HA -0.132 4.218 4.350 -0.001 0.000 0.268 142 T C 1.684 176.131 174.700 -0.422 0.000 1.044 142 T CA 1.659 63.499 62.100 -0.434 0.000 1.139 142 T CB -0.413 68.050 68.868 -0.676 0.000 0.867 142 T HN 0.331 nan 8.240 nan 0.000 0.454 143 T N 1.495 115.724 114.554 -0.541 0.000 2.812 143 T HA -0.013 4.336 4.350 -0.001 0.000 0.264 143 T C 1.953 176.143 174.700 -0.851 0.000 1.042 143 T CA 1.002 62.692 62.100 -0.684 0.000 1.140 143 T CB -0.146 68.271 68.868 -0.751 0.000 0.870 143 T HN 0.393 nan 8.240 nan 0.000 0.445 144 K N 0.267 120.212 120.400 -0.759 0.000 2.044 144 K HA -0.230 4.090 4.320 -0.001 0.000 0.210 144 K C 2.196 178.568 176.600 -0.381 0.000 1.049 144 K CA 1.578 57.483 56.287 -0.635 0.000 0.927 144 K CB -0.155 32.044 32.500 -0.502 0.000 0.713 144 K HN 0.426 nan 8.250 nan 0.000 0.443 145 H N 0.352 119.277 119.070 -0.243 0.000 2.353 145 H HA -0.117 4.439 4.556 -0.001 0.000 0.300 145 H C 2.111 177.369 175.328 -0.116 0.000 1.090 145 H CA 1.767 57.727 56.048 -0.147 0.000 1.327 145 H CB -0.233 29.445 29.762 -0.139 0.000 1.383 145 H HN 0.202 nan 8.280 nan 0.000 0.508 146 K N 0.491 120.877 120.400 -0.024 0.000 2.063 146 K HA -0.159 4.160 4.320 -0.001 0.000 0.208 146 K C 1.783 178.473 176.600 0.150 0.000 1.048 146 K CA 1.377 57.676 56.287 0.020 0.000 0.928 146 K CB -0.281 32.200 32.500 -0.032 0.000 0.713 146 K HN 0.132 nan 8.250 nan 0.000 0.442 147 W N 1.557 122.718 121.300 -0.231 0.000 2.678 147 W HA 0.129 4.789 4.660 -0.001 0.000 0.256 147 W C 1.567 178.010 176.519 -0.127 0.000 1.280 147 W CA 0.366 57.556 57.345 -0.259 0.000 1.345 147 W CB -0.253 28.856 29.460 -0.585 0.000 1.118 147 W HN 0.302 nan 8.180 nan 0.000 0.629 148 E N -0.136 120.129 120.200 0.108 0.000 2.107 148 E HA -0.068 4.281 4.350 -0.001 0.000 0.191 148 E C 2.264 178.786 176.600 -0.131 0.000 0.982 148 E CA 1.219 57.662 56.400 0.072 0.000 0.809 148 E CB -0.228 29.525 29.700 0.089 0.000 0.756 148 E HN 0.078 nan 8.360 nan 0.000 0.459 149 A N 0.773 123.541 122.820 -0.087 0.000 2.119 149 A HA 0.108 4.428 4.320 -0.001 0.000 0.217 149 A C 2.047 179.570 177.584 -0.101 0.000 1.153 149 A CA 1.126 53.079 52.037 -0.139 0.000 0.692 149 A CB -0.056 18.922 19.000 -0.036 0.000 0.799 149 A HN 0.230 nan 8.150 nan 0.000 0.458 150 A N -1.739 121.067 122.820 -0.022 0.000 2.308 150 A HA 0.279 4.599 4.320 -0.001 0.000 0.217 150 A C 0.609 178.272 177.584 0.132 0.000 1.216 150 A CA 0.252 52.327 52.037 0.064 0.000 0.864 150 A CB -0.548 18.470 19.000 0.030 0.000 0.902 150 A HN 0.603 nan 8.150 nan 0.000 0.499 151 H N -1.502 117.600 119.070 0.054 0.000 2.791 151 H HA -0.151 4.405 4.556 -0.001 0.000 0.302 151 H C 1.200 176.552 175.328 0.039 0.000 1.198 151 H CA 0.521 56.603 56.048 0.058 0.000 1.145 151 H CB -2.021 27.753 29.762 0.020 0.000 1.385 151 H HN 0.313 nan 8.280 nan 0.000 0.409 152 V N 0.215 120.201 119.914 0.121 0.000 2.295 152 V HA -0.292 3.828 4.120 -0.001 0.000 0.246 152 V C 2.715 178.887 176.094 0.130 0.000 1.049 152 V CA 2.189 64.495 62.300 0.010 0.000 1.024 152 V CB -0.708 30.928 31.823 -0.312 0.000 0.648 152 V HN 0.706 nan 8.190 nan 0.000 0.447 153 A N -0.358 122.655 122.820 0.322 0.000 1.917 153 A HA -0.321 3.999 4.320 -0.001 0.000 0.219 153 A C 2.307 179.868 177.584 -0.038 0.000 1.182 153 A CA 2.239 54.267 52.037 -0.014 0.000 0.633 153 A CB -0.581 18.279 19.000 -0.233 0.000 0.819 153 A HN 0.660 nan 8.150 nan 0.000 0.448 154 E N -0.957 119.263 120.200 0.033 0.000 2.077 154 E HA -0.256 4.094 4.350 -0.001 0.000 0.193 154 E C 2.082 178.676 176.600 -0.011 0.000 0.989 154 E CA 1.344 57.754 56.400 0.017 0.000 0.800 154 E CB -0.126 29.613 29.700 0.066 0.000 0.746 154 E HN 0.554 nan 8.360 nan 0.000 0.452 155 Q N 0.340 120.132 119.800 -0.013 0.000 2.079 155 Q HA -0.096 4.244 4.340 -0.001 0.000 0.200 155 Q C 2.422 178.385 176.000 -0.062 0.000 0.974 155 Q CA 0.899 56.672 55.803 -0.050 0.000 0.840 155 Q CB -0.282 28.405 28.738 -0.085 0.000 0.898 155 Q HN 0.391 nan 8.270 nan 0.000 0.430 156 L N 0.177 121.346 121.223 -0.090 0.000 2.056 156 L HA -0.125 4.215 4.340 -0.001 0.000 0.207 156 L C 2.715 179.590 176.870 0.009 0.000 1.078 156 L CA 1.038 55.831 54.840 -0.079 0.000 0.749 156 L CB -0.352 41.608 42.059 -0.165 0.000 0.901 156 L HN 0.176 nan 8.230 nan 0.000 0.433 157 R N 0.294 120.770 120.500 -0.040 0.000 2.091 157 R HA -0.231 4.108 4.340 -0.001 0.000 0.238 157 R C 2.262 178.520 176.300 -0.070 0.000 1.136 157 R CA 1.615 57.678 56.100 -0.063 0.000 0.959 157 R CB -0.284 29.962 30.300 -0.090 0.000 0.856 157 R HN 0.365 nan 8.270 nan 0.000 0.437 158 A N 0.182 122.980 122.820 -0.037 0.000 1.883 158 A HA -0.244 4.075 4.320 -0.001 0.000 0.217 158 A C 2.028 179.625 177.584 0.021 0.000 1.186 158 A CA 1.553 53.576 52.037 -0.023 0.000 0.624 158 A CB -0.922 18.075 19.000 -0.006 0.000 0.822 158 A HN 0.654 nan 8.150 nan 0.000 0.444 159 Y N 0.446 120.714 120.300 -0.053 0.000 2.109 159 Y HA -0.119 4.430 4.550 -0.001 0.000 0.285 159 Y C 1.977 177.901 175.900 0.040 0.000 1.131 159 Y CA 1.923 60.015 58.100 -0.013 0.000 1.121 159 Y CB -0.411 38.016 38.460 -0.055 0.000 0.987 159 Y HN 0.187 nan 8.280 nan 0.000 0.495 160 L N 0.209 121.443 121.223 0.019 0.000 2.083 160 L HA -0.207 4.133 4.340 -0.001 0.000 0.209 160 L C 2.044 178.901 176.870 -0.022 0.000 1.083 160 L CA 1.891 56.753 54.840 0.036 0.000 0.752 160 L CB -0.511 41.687 42.059 0.231 0.000 0.899 160 L HN 0.329 nan 8.230 nan 0.000 0.433 161 E N -0.679 119.367 120.200 -0.256 0.000 2.442 161 E HA 0.021 4.371 4.350 -0.001 0.000 0.195 161 E C 1.673 178.144 176.600 -0.214 0.000 1.030 161 E CA 0.473 56.568 56.400 -0.509 0.000 0.869 161 E CB 0.236 29.485 29.700 -0.751 0.000 0.857 161 E HN 0.533 nan 8.360 nan 0.000 0.505 162 G N 0.519 109.240 108.800 -0.133 0.000 2.487 162 G HA2 -0.076 3.884 3.960 -0.001 0.000 0.212 162 G HA3 -0.076 3.884 3.960 -0.001 0.000 0.212 162 G C 1.356 176.239 174.900 -0.029 0.000 1.988 162 G CA 0.361 45.425 45.100 -0.061 0.000 0.724 162 G HN 0.025 nan 8.290 nan 0.000 0.755 163 T N 0.722 115.271 114.554 -0.008 0.000 2.620 163 T HA -0.302 4.048 4.350 -0.001 0.000 0.267 163 T C 2.290 177.005 174.700 0.025 0.000 1.044 163 T CA 1.787 63.946 62.100 0.099 0.000 1.161 163 T CB -0.822 68.134 68.868 0.147 0.000 0.862 163 T HN 0.381 nan 8.240 nan 0.000 0.438 164 c N 1.756 120.105 118.600 -0.419 0.000 2.413 164 c HA -0.056 4.513 4.570 -0.001 0.000 0.276 164 c C 2.960 177.055 174.090 0.008 0.000 1.248 164 c CA 1.170 57.317 56.329 -0.303 0.000 1.742 164 c CB -1.367 40.847 42.510 -0.495 0.000 2.017 164 c HN 0.565 nan 8.230 nan 0.000 0.481 165 V N -0.800 119.123 119.914 0.014 0.000 2.591 165 V HA -0.025 4.095 4.120 -0.001 0.000 0.249 165 V C 2.135 178.224 176.094 -0.009 0.000 1.053 165 V CA 2.226 64.554 62.300 0.047 0.000 1.068 165 V CB -0.989 30.912 31.823 0.128 0.000 0.689 165 V HN 0.595 nan 8.190 nan 0.000 0.462 166 E N -0.292 119.906 120.200 -0.003 0.000 2.106 166 E HA -0.157 4.193 4.350 -0.001 0.000 0.192 166 E C 1.780 178.223 176.600 -0.262 0.000 0.984 166 E CA 1.950 58.290 56.400 -0.101 0.000 0.806 166 E CB -0.235 29.421 29.700 -0.073 0.000 0.750 166 E HN 0.807 nan 8.360 nan 0.000 0.458 167 W N 0.154 121.328 121.300 -0.210 0.000 2.576 167 W HA 0.032 4.692 4.660 -0.000 0.000 0.270 167 W C 1.967 178.054 176.519 -0.721 0.000 1.255 167 W CA -0.014 57.076 57.345 -0.425 0.000 1.314 167 W CB -0.179 29.134 29.460 -0.246 0.000 1.101 167 W HN 0.111 nan 8.180 nan 0.000 0.595 168 L N 1.010 122.115 121.223 -0.196 0.000 2.056 168 L HA -0.068 4.272 4.340 -0.001 0.000 0.207 168 L C 2.288 178.921 176.870 -0.396 0.000 1.078 168 L CA 1.893 56.612 54.840 -0.202 0.000 0.749 168 L CB -0.746 41.262 42.059 -0.084 0.000 0.901 168 L HN -0.111 nan 8.230 nan 0.000 0.433 169 R N -0.644 119.626 120.500 -0.385 0.000 2.081 169 R HA -0.179 4.160 4.340 -0.001 0.000 0.235 169 R C 2.461 178.553 176.300 -0.347 0.000 1.131 169 R CA 1.647 57.488 56.100 -0.431 0.000 0.960 169 R CB -0.505 29.716 30.300 -0.131 0.000 0.856 169 R HN 0.394 nan 8.270 nan 0.000 0.436 170 R N 0.199 120.472 120.500 -0.379 0.000 2.091 170 R HA -0.206 4.134 4.340 -0.001 0.000 0.238 170 R C 1.832 177.990 176.300 -0.237 0.000 1.136 170 R CA 1.745 57.632 56.100 -0.356 0.000 0.959 170 R CB -0.253 29.698 30.300 -0.582 0.000 0.856 170 R HN 0.212 nan 8.270 nan 0.000 0.437 171 Y N 0.788 120.940 120.300 -0.248 0.000 2.200 171 Y HA -0.129 4.420 4.550 -0.000 0.000 0.290 171 Y C 2.193 177.686 175.900 -0.680 0.000 1.137 171 Y CA 0.787 58.640 58.100 -0.412 0.000 1.163 171 Y CB -0.624 37.576 38.460 -0.434 0.000 0.988 171 Y HN 0.056 nan 8.280 nan 0.000 0.518 172 L N 0.164 121.096 121.223 -0.486 0.000 2.141 172 L HA -0.171 4.169 4.340 -0.001 0.000 0.209 172 L C 2.333 179.039 176.870 -0.274 0.000 1.094 172 L CA 1.600 56.100 54.840 -0.566 0.000 0.763 172 L CB -0.481 41.004 42.059 -0.957 0.000 0.908 172 L HN 0.361 nan 8.230 nan 0.000 0.437 173 E N -0.486 119.635 120.200 -0.131 0.000 2.086 173 E HA -0.144 4.206 4.350 -0.001 0.000 0.190 173 E C 1.486 178.050 176.600 -0.061 0.000 0.975 173 E CA 0.782 57.184 56.400 0.003 0.000 0.813 173 E CB -0.373 29.378 29.700 0.084 0.000 0.768 173 E HN 0.424 nan 8.360 nan 0.000 0.457 174 N N 1.612 120.262 118.700 -0.082 0.000 2.149 174 N HA -0.095 4.645 4.740 -0.001 0.000 0.188 174 N C 1.707 177.166 175.510 -0.084 0.000 1.019 174 N CA 1.651 54.691 53.050 -0.017 0.000 0.857 174 N CB -0.472 38.080 38.487 0.109 0.000 0.997 174 N HN 0.381 nan 8.380 nan 0.000 0.426 175 G N 1.193 109.741 108.800 -0.420 0.000 3.518 175 G HA2 0.001 3.960 3.960 -0.001 0.000 0.273 175 G HA3 0.001 3.960 3.960 -0.001 0.000 0.273 175 G C 1.233 175.897 174.900 -0.393 0.000 1.199 175 G CA -0.266 44.397 45.100 -0.727 0.000 0.899 175 G HN 0.353 nan 8.290 nan 0.000 0.533 176 K N 0.818 121.109 120.400 -0.182 0.000 2.015 176 K HA -0.206 4.113 4.320 -0.001 0.000 0.216 176 K C 1.548 178.128 176.600 -0.033 0.000 1.052 176 K CA 1.492 57.735 56.287 -0.074 0.000 0.937 176 K CB -0.424 32.071 32.500 -0.008 0.000 0.719 176 K HN 0.280 nan 8.250 nan 0.000 0.446 177 E N 0.349 120.543 120.200 -0.009 0.000 2.130 177 E HA -0.159 4.191 4.350 -0.001 0.000 0.196 177 E C 2.065 178.675 176.600 0.017 0.000 0.998 177 E CA 1.950 58.361 56.400 0.019 0.000 0.806 177 E CB -0.203 29.518 29.700 0.034 0.000 0.738 177 E HN 0.517 nan 8.360 nan 0.000 0.459 178 T N 0.934 115.490 114.554 0.003 0.000 2.866 178 T HA 0.065 4.414 4.350 -0.001 0.000 0.250 178 T C 1.996 176.678 174.700 -0.029 0.000 1.033 178 T CA 0.382 62.486 62.100 0.007 0.000 1.145 178 T CB 0.033 68.988 68.868 0.144 0.000 0.866 178 T HN 0.035 nan 8.240 nan 0.000 0.434 179 L N 0.650 121.820 121.223 -0.088 0.000 2.341 179 L HA 0.164 4.503 4.340 -0.001 0.000 0.214 179 L C 2.018 178.959 176.870 0.118 0.000 1.115 179 L CA 0.893 55.714 54.840 -0.032 0.000 0.820 179 L CB -0.214 41.671 42.059 -0.289 0.000 0.944 179 L HN 0.235 nan 8.230 nan 0.000 0.452 180 Q N 0.145 120.000 119.800 0.092 0.000 2.198 180 Q HA 0.088 4.428 4.340 -0.001 0.000 0.209 180 Q C 0.389 176.502 176.000 0.187 0.000 0.848 180 Q CA -0.316 55.603 55.803 0.194 0.000 0.974 180 Q CB 0.568 29.410 28.738 0.174 0.000 1.115 180 Q HN 0.245 nan 8.270 nan 0.000 0.494 181 R N 0.886 121.486 120.500 0.167 0.000 2.582 181 R HA 0.248 4.588 4.340 -0.001 0.000 0.271 181 R C -0.758 175.702 176.300 0.267 0.000 1.078 181 R CA 0.507 56.707 56.100 0.167 0.000 1.127 181 R CB 1.055 31.416 30.300 0.101 0.000 1.038 181 R HN -0.169 nan 8.270 nan 0.000 0.500 182 T N 1.560 116.259 114.554 0.241 0.000 2.881 182 T HA 0.249 4.599 4.350 -0.001 0.000 0.291 182 T C -1.590 173.279 174.700 0.282 0.000 0.990 182 T CA -0.667 61.617 62.100 0.307 0.000 0.976 182 T CB 0.887 69.899 68.868 0.241 0.000 0.970 182 T HN 0.599 nan 8.240 nan 0.000 0.438 183 D N 3.348 123.961 120.400 0.355 0.000 2.373 183 D HA 0.594 5.234 4.640 -0.001 0.000 0.227 183 D C -0.014 176.396 176.300 0.184 0.000 1.091 183 D CA -0.066 54.086 54.000 0.252 0.000 0.840 183 D CB 1.258 42.215 40.800 0.261 0.000 1.060 183 D HN 0.735 nan 8.370 nan 0.000 0.502 184 A N 4.125 127.014 122.820 0.114 0.000 2.425 184 A HA 0.410 4.730 4.320 -0.001 0.000 0.249 184 A C -2.101 175.483 177.584 -0.001 0.000 1.084 184 A CA -1.090 50.956 52.037 0.014 0.000 0.781 184 A CB 0.026 19.062 19.000 0.061 0.000 1.019 184 A HN 0.393 nan 8.150 nan 0.000 0.490 185 P HA 0.126 nan 4.420 nan 0.000 0.271 185 P C -0.890 176.458 177.300 0.080 0.000 1.226 185 P CA 0.031 63.162 63.100 0.052 0.000 0.765 185 P CB 0.360 32.002 31.700 -0.098 0.000 0.835 186 K N 2.518 122.989 120.400 0.119 0.000 2.378 186 K HA 0.215 4.535 4.320 -0.001 0.000 0.288 186 K C 0.737 177.423 176.600 0.143 0.000 1.057 186 K CA 0.013 56.359 56.287 0.098 0.000 0.971 186 K CB -0.047 32.493 32.500 0.067 0.000 0.975 186 K HN 0.482 nan 8.250 nan 0.000 0.475 187 T N 0.364 115.002 114.554 0.141 0.000 2.952 187 T HA 0.391 4.740 4.350 -0.001 0.000 0.286 187 T C -0.494 174.372 174.700 0.276 0.000 1.024 187 T CA -0.892 61.329 62.100 0.203 0.000 1.029 187 T CB 1.516 70.460 68.868 0.127 0.000 1.094 187 T HN 0.715 nan 8.240 nan 0.000 0.515 188 H N 0.232 119.412 119.070 0.185 0.000 3.136 188 H HA 0.318 4.873 4.556 -0.001 0.000 0.313 188 H C -2.124 173.406 175.328 0.337 0.000 1.103 188 H CA -0.722 55.444 56.048 0.197 0.000 1.437 188 H CB 1.380 31.220 29.762 0.130 0.000 2.063 188 H HN 0.566 nan 8.280 nan 0.000 0.495 189 M N 4.184 123.795 119.600 0.019 0.000 2.326 189 M HA 0.239 4.718 4.480 -0.001 0.000 0.292 189 M C -1.085 175.327 176.300 0.186 0.000 1.081 189 M CA -0.545 54.875 55.300 0.200 0.000 0.919 189 M CB 2.100 34.909 32.600 0.349 0.000 1.634 189 M HN 0.763 nan 8.290 nan 0.000 0.451 190 T N -0.346 114.312 114.554 0.174 0.000 2.887 190 T HA 0.571 4.921 4.350 -0.001 0.000 0.288 190 T C -1.146 173.432 174.700 -0.203 0.000 1.021 190 T CA -0.669 61.456 62.100 0.041 0.000 1.000 190 T CB 1.894 70.844 68.868 0.137 0.000 1.034 190 T HN 0.766 nan 8.240 nan 0.000 0.467 191 H N 0.573 119.274 119.070 -0.615 0.000 2.466 191 H HA 0.572 5.128 4.556 -0.001 0.000 0.338 191 H C -1.192 173.692 175.328 -0.740 0.000 1.091 191 H CA -0.541 55.050 56.048 -0.761 0.000 1.207 191 H CB 0.821 29.929 29.762 -1.091 0.000 1.466 191 H HN 0.834 nan 8.280 nan 0.000 0.493 192 H N 2.866 121.693 119.070 -0.404 0.000 3.078 192 H HA 0.485 5.040 4.556 -0.000 0.000 0.319 192 H C -0.631 174.532 175.328 -0.274 0.000 0.995 192 H CA -0.385 55.534 56.048 -0.214 0.000 1.417 192 H CB 1.355 31.015 29.762 -0.171 0.000 1.598 192 H HN 0.791 nan 8.280 nan 0.000 0.515 193 A N 2.244 125.037 122.820 -0.044 0.000 2.287 193 A HA 0.462 4.782 4.320 -0.001 0.000 0.273 193 A C 0.550 178.120 177.584 -0.023 0.000 1.091 193 A CA -0.315 51.693 52.037 -0.049 0.000 0.817 193 A CB 0.557 19.583 19.000 0.044 0.000 1.069 193 A HN 0.544 nan 8.150 nan 0.000 0.492 194 V N -0.211 119.686 119.914 -0.028 0.000 2.939 194 V HA 0.149 4.269 4.120 -0.001 0.000 0.228 194 V C 1.148 177.242 176.094 0.000 0.000 1.162 194 V CA 1.310 63.598 62.300 -0.020 0.000 1.222 194 V CB 0.366 32.167 31.823 -0.036 0.000 1.053 194 V HN 0.774 nan 8.190 nan 0.000 0.504 195 S N -0.399 115.309 115.700 0.014 0.000 3.041 195 S HA 0.205 4.675 4.470 -0.001 0.000 0.250 195 S C -0.663 173.971 174.600 0.056 0.000 0.898 195 S CA -0.359 57.856 58.200 0.026 0.000 1.100 195 S CB 0.070 63.276 63.200 0.010 0.000 1.149 195 S HN 0.637 nan 8.310 nan 0.000 0.540 196 D N 1.393 121.826 120.400 0.055 0.000 2.746 196 D HA -0.189 4.451 4.640 -0.001 0.000 0.236 196 D C 0.221 176.577 176.300 0.094 0.000 1.129 196 D CA 1.044 55.078 54.000 0.057 0.000 0.691 196 D CB -1.211 39.615 40.800 0.043 0.000 1.077 196 D HN 0.599 nan 8.370 nan 0.000 0.432 197 H N -1.093 117.965 119.070 -0.020 0.000 3.051 197 H HA 0.113 4.669 4.556 -0.000 0.000 0.218 197 H C 0.258 175.563 175.328 -0.038 0.000 0.898 197 H CA 0.634 56.668 56.048 -0.022 0.000 0.989 197 H CB 1.325 31.073 29.762 -0.022 0.000 1.343 197 H HN 0.070 nan 8.280 nan 0.000 0.499 198 E N 0.327 120.585 120.200 0.097 0.000 2.378 198 E HA 0.683 5.032 4.350 -0.001 0.000 0.265 198 E C -1.093 175.454 176.600 -0.087 0.000 0.932 198 E CA -1.048 55.346 56.400 -0.009 0.000 0.795 198 E CB 2.716 32.410 29.700 -0.010 0.000 1.296 198 E HN 0.288 nan 8.360 nan 0.000 0.438 199 A N 0.656 123.362 122.820 -0.190 0.000 2.459 199 A HA 0.543 4.862 4.320 -0.001 0.000 0.296 199 A C -0.720 176.600 177.584 -0.440 0.000 1.039 199 A CA -0.702 51.129 52.037 -0.343 0.000 0.698 199 A CB 1.178 19.937 19.000 -0.402 0.000 1.261 199 A HN 0.400 nan 8.150 nan 0.000 0.405 200 T N 2.406 116.694 114.554 -0.442 0.000 2.817 200 T HA 0.539 4.889 4.350 -0.001 0.000 0.293 200 T C -0.172 174.208 174.700 -0.532 0.000 0.964 200 T CA -0.025 61.825 62.100 -0.417 0.000 1.085 200 T CB 0.496 69.195 68.868 -0.283 0.000 0.921 200 T HN 0.442 nan 8.240 nan 0.000 0.502 201 L N 3.284 124.188 121.223 -0.531 0.000 2.287 201 L HA 0.546 4.886 4.340 -0.001 0.000 0.287 201 L C 0.371 177.121 176.870 -0.200 0.000 1.022 201 L CA -0.643 53.933 54.840 -0.440 0.000 0.814 201 L CB 1.418 43.153 42.059 -0.540 0.000 1.217 201 L HN 0.462 nan 8.230 nan 0.000 0.420 202 R N 2.939 123.429 120.500 -0.017 0.000 2.393 202 R HA 0.428 4.768 4.340 -0.001 0.000 0.315 202 R C -1.256 175.161 176.300 0.195 0.000 0.952 202 R CA -0.453 55.664 56.100 0.028 0.000 0.842 202 R CB 1.535 31.694 30.300 -0.236 0.000 1.163 202 R HN 0.647 nan 8.270 nan 0.000 0.450 203 c N 5.562 124.328 118.600 0.276 0.000 2.388 203 c HA 0.564 5.134 4.570 -0.001 0.000 0.362 203 c C -1.092 173.047 174.090 0.081 0.000 1.266 203 c CA -0.456 55.996 56.329 0.204 0.000 2.028 203 c CB -0.137 42.379 42.510 0.010 0.000 2.440 203 c HN 0.882 nan 8.230 nan 0.000 0.547 204 W N 3.449 124.875 121.300 0.211 0.000 2.785 204 W HA 0.618 5.277 4.660 -0.001 0.000 0.333 204 W C -0.352 176.306 176.519 0.232 0.000 1.062 204 W CA -0.373 57.146 57.345 0.289 0.000 1.233 204 W CB 1.600 31.287 29.460 0.379 0.000 1.413 204 W HN 0.896 nan 8.180 nan 0.000 0.489 205 A N 4.561 127.671 122.820 0.483 0.000 2.311 205 A HA 0.877 5.197 4.320 -0.001 0.000 0.306 205 A C -1.322 176.607 177.584 0.574 0.000 1.189 205 A CA -0.532 51.727 52.037 0.370 0.000 0.791 205 A CB 0.558 19.607 19.000 0.082 0.000 1.172 205 A HN 0.686 nan 8.150 nan 0.000 0.481 206 L N 1.065 122.568 121.223 0.466 0.000 2.323 206 L HA 0.582 4.921 4.340 -0.001 0.000 0.265 206 L C 0.647 177.705 176.870 0.314 0.000 1.012 206 L CA -0.881 54.185 54.840 0.377 0.000 0.820 206 L CB 1.952 44.141 42.059 0.217 0.000 1.334 206 L HN 0.816 nan 8.230 nan 0.000 0.427 207 S N 1.255 117.051 115.700 0.160 0.000 3.783 207 S HA -0.190 4.280 4.470 -0.001 0.000 0.360 207 S C -0.460 174.235 174.600 0.159 0.000 1.006 207 S CA 0.696 58.949 58.200 0.089 0.000 1.115 207 S CB -1.396 61.849 63.200 0.074 0.000 0.893 207 S HN 0.537 nan 8.310 nan 0.000 0.475 208 F N -0.746 119.280 119.950 0.128 0.000 2.507 208 F HA 0.876 5.403 4.527 -0.001 0.000 0.327 208 F C -0.589 175.434 175.800 0.372 0.000 1.068 208 F CA -1.440 56.617 58.000 0.096 0.000 0.965 208 F CB 0.923 39.800 39.000 -0.205 0.000 1.192 208 F HN 0.082 nan 8.300 nan 0.000 0.476 209 Y N 3.215 123.765 120.300 0.417 0.000 2.479 209 Y HA 0.560 5.109 4.550 -0.001 0.000 0.338 209 Y C -2.905 173.313 175.900 0.530 0.000 1.055 209 Y CA -2.464 55.910 58.100 0.456 0.000 1.023 209 Y CB 2.585 41.221 38.460 0.294 0.000 1.287 209 Y HN 0.512 nan 8.280 nan 0.000 0.447 210 P HA 0.229 nan 4.420 nan 0.000 0.279 210 P C -0.289 176.973 177.300 -0.063 0.000 1.282 210 P CA 0.196 62.907 63.100 -0.649 0.000 0.788 210 P CB 1.093 32.452 31.700 -0.570 0.000 1.139 211 A N -0.881 121.717 122.820 -0.370 0.000 2.066 211 A HA -0.074 4.246 4.320 -0.001 0.000 0.218 211 A C 1.106 178.681 177.584 -0.015 0.000 1.157 211 A CA 0.796 52.542 52.037 -0.485 0.000 0.670 211 A CB -1.076 17.156 19.000 -1.279 0.000 0.804 211 A HN 0.608 nan 8.150 nan 0.000 0.453 212 E N 0.072 120.218 120.200 -0.091 0.000 2.493 212 E HA 0.370 4.720 4.350 -0.001 0.000 0.255 212 E C -0.564 176.020 176.600 -0.027 0.000 0.999 212 E CA 0.460 56.811 56.400 -0.082 0.000 0.934 212 E CB -0.023 29.587 29.700 -0.149 0.000 0.940 212 E HN 0.411 nan 8.360 nan 0.000 0.473 213 I N 3.165 123.711 120.570 -0.040 0.000 2.908 213 I HA 0.321 4.490 4.170 -0.001 0.000 0.300 213 I C -1.341 174.720 176.117 -0.094 0.000 1.385 213 I CA -0.446 60.792 61.300 -0.104 0.000 1.004 213 I CB 2.376 40.173 38.000 -0.339 0.000 1.309 213 I HN 0.465 nan 8.210 nan 0.000 0.449 214 T N 6.866 121.363 114.554 -0.095 0.000 2.809 214 T HA 0.562 4.911 4.350 -0.001 0.000 0.284 214 T C -0.761 173.890 174.700 -0.081 0.000 0.992 214 T CA -0.412 61.644 62.100 -0.074 0.000 0.957 214 T CB 0.955 69.788 68.868 -0.058 0.000 0.942 214 T HN 0.258 nan 8.240 nan 0.000 0.439 215 L N 3.695 124.871 121.223 -0.079 0.000 2.305 215 L HA 0.641 4.980 4.340 -0.001 0.000 0.284 215 L C -0.031 176.787 176.870 -0.086 0.000 1.013 215 L CA -0.837 53.941 54.840 -0.102 0.000 0.819 215 L CB 1.459 43.455 42.059 -0.105 0.000 1.227 215 L HN 0.598 nan 8.230 nan 0.000 0.417 216 T N -0.690 113.803 114.554 -0.103 0.000 2.876 216 T HA 0.457 4.807 4.350 -0.001 0.000 0.289 216 T C -0.873 173.788 174.700 -0.065 0.000 1.014 216 T CA -0.632 61.446 62.100 -0.037 0.000 0.986 216 T CB 1.529 70.381 68.868 -0.027 0.000 1.021 216 T HN 0.328 nan 8.240 nan 0.000 0.458 217 W N 1.351 122.721 121.300 0.116 0.000 2.436 217 W HA 0.623 5.283 4.660 -0.001 0.000 0.347 217 W C 0.345 176.961 176.519 0.161 0.000 1.136 217 W CA -0.398 57.048 57.345 0.168 0.000 1.286 217 W CB 1.207 30.758 29.460 0.153 0.000 1.253 217 W HN 0.559 nan 8.180 nan 0.000 0.617 218 Q N 1.802 121.943 119.800 0.568 0.000 2.371 218 Q HA 0.227 4.567 4.340 -0.001 0.000 0.244 218 Q C -0.913 175.215 176.000 0.214 0.000 0.882 218 Q CA -0.859 55.132 55.803 0.313 0.000 0.866 218 Q CB 0.993 29.893 28.738 0.270 0.000 1.399 218 Q HN 0.554 nan 8.270 nan 0.000 0.432 219 R N 2.357 122.861 120.500 0.006 0.000 3.247 219 R HA 0.254 4.593 4.340 -0.001 0.000 0.212 219 R C -0.716 175.501 176.300 -0.139 0.000 1.604 219 R CA -0.343 55.576 56.100 -0.301 0.000 1.279 219 R CB -0.121 29.895 30.300 -0.472 0.000 1.277 219 R HN 0.545 nan 8.270 nan 0.000 0.669 220 D N 1.173 121.547 120.400 -0.044 0.000 2.737 220 D HA -0.190 4.450 4.640 -0.001 0.000 0.238 220 D C 0.977 177.288 176.300 0.019 0.000 1.157 220 D CA 1.996 55.999 54.000 0.006 0.000 0.694 220 D CB -1.112 39.674 40.800 -0.024 0.000 1.021 220 D HN 0.866 nan 8.370 nan 0.000 0.420 221 G N 0.232 109.061 108.800 0.049 0.000 2.792 221 G HA2 -0.237 3.723 3.960 -0.001 0.000 0.201 221 G HA3 -0.237 3.723 3.960 -0.001 0.000 0.201 221 G C 0.012 174.911 174.900 -0.001 0.000 1.322 221 G CA -0.017 45.098 45.100 0.026 0.000 0.910 221 G HN 0.459 nan 8.290 nan 0.000 0.535 222 E N 2.785 122.982 120.200 -0.005 0.000 2.259 222 E HA 0.430 4.780 4.350 -0.001 0.000 0.281 222 E C -0.857 175.746 176.600 0.005 0.000 1.027 222 E CA -0.150 56.245 56.400 -0.009 0.000 0.838 222 E CB 0.927 30.622 29.700 -0.009 0.000 1.066 222 E HN 0.548 nan 8.360 nan 0.000 0.401 223 D N 2.908 123.308 120.400 0.001 0.000 2.351 223 D HA -0.014 4.626 4.640 -0.001 0.000 0.251 223 D C -0.153 176.194 176.300 0.078 0.000 1.137 223 D CA -0.570 53.450 54.000 0.034 0.000 0.879 223 D CB 0.954 41.747 40.800 -0.011 0.000 1.181 223 D HN 0.109 nan 8.370 nan 0.000 0.448 224 Q N 1.291 121.184 119.800 0.154 0.000 3.008 224 Q HA 0.227 4.566 4.340 -0.001 0.000 0.307 224 Q C -0.504 175.605 176.000 0.181 0.000 1.273 224 Q CA -0.375 55.529 55.803 0.169 0.000 1.091 224 Q CB -0.201 28.683 28.738 0.243 0.000 1.393 224 Q HN 0.464 nan 8.270 nan 0.000 0.521 225 T N 0.692 115.320 114.554 0.124 0.000 3.258 225 T HA 0.195 4.544 4.350 -0.001 0.000 0.263 225 T C 0.371 175.113 174.700 0.070 0.000 0.983 225 T CA -0.122 62.044 62.100 0.111 0.000 0.907 225 T CB 0.108 69.029 68.868 0.089 0.000 1.096 225 T HN 0.330 nan 8.240 nan 0.000 0.556 226 Q N 0.894 120.732 119.800 0.064 0.000 2.206 226 Q HA 0.264 4.603 4.340 -0.001 0.000 0.265 226 Q C 0.669 176.690 176.000 0.036 0.000 0.866 226 Q CA -0.087 55.741 55.803 0.042 0.000 1.073 226 Q CB 0.510 29.269 28.738 0.035 0.000 1.165 226 Q HN 0.305 nan 8.270 nan 0.000 0.465 227 D N -1.686 118.737 120.400 0.038 0.000 2.006 227 D HA -0.014 4.626 4.640 -0.001 0.000 0.470 227 D C -0.347 175.952 176.300 -0.002 0.000 0.943 227 D CA 0.312 54.316 54.000 0.007 0.000 0.970 227 D CB 0.777 41.573 40.800 -0.007 0.000 1.599 227 D HN 0.064 nan 8.370 nan 0.000 0.516 228 T N 1.875 116.455 114.554 0.043 0.000 2.908 228 T HA 0.032 4.382 4.350 -0.001 0.000 0.301 228 T C 0.149 174.893 174.700 0.074 0.000 1.019 228 T CA 0.592 62.744 62.100 0.087 0.000 1.152 228 T CB 1.245 70.243 68.868 0.217 0.000 0.966 228 T HN 0.072 nan 8.240 nan 0.000 0.540 229 E N 2.400 122.657 120.200 0.095 0.000 2.174 229 E HA 0.429 4.779 4.350 -0.001 0.000 0.282 229 E C -1.262 175.372 176.600 0.056 0.000 0.992 229 E CA -0.803 55.648 56.400 0.086 0.000 0.803 229 E CB 0.555 30.350 29.700 0.159 0.000 1.090 229 E HN 0.284 nan 8.360 nan 0.000 0.396 230 L N 6.699 127.864 121.223 -0.097 0.000 2.372 230 L HA 0.299 4.639 4.340 -0.001 0.000 0.273 230 L C -0.824 175.815 176.870 -0.385 0.000 0.989 230 L CA -0.847 53.879 54.840 -0.190 0.000 0.841 230 L CB 1.465 43.478 42.059 -0.077 0.000 1.225 230 L HN 0.447 nan 8.230 nan 0.000 0.414 231 V N 1.217 120.687 119.914 -0.741 0.000 3.083 231 V HA 0.457 4.576 4.120 -0.001 0.000 0.306 231 V C 0.540 176.419 176.094 -0.359 0.000 1.077 231 V CA -0.912 60.995 62.300 -0.655 0.000 1.073 231 V CB 0.599 31.840 31.823 -0.969 0.000 1.081 231 V HN 0.761 nan 8.190 nan 0.000 0.474 232 E N 0.908 120.967 120.200 -0.236 0.000 2.413 232 E HA 0.121 4.470 4.350 -0.001 0.000 0.263 232 E C -0.021 176.528 176.600 -0.085 0.000 1.015 232 E CA 0.034 56.357 56.400 -0.129 0.000 0.916 232 E CB 0.528 30.174 29.700 -0.089 0.000 0.947 232 E HN 0.839 nan 8.360 nan 0.000 0.440 233 T N 4.415 118.955 114.554 -0.025 0.000 2.867 233 T HA 0.073 4.422 4.350 -0.001 0.000 0.297 233 T C 0.223 174.975 174.700 0.087 0.000 0.989 233 T CA 0.178 62.316 62.100 0.063 0.000 1.159 233 T CB 0.059 68.958 68.868 0.053 0.000 0.928 233 T HN 0.386 nan 8.240 nan 0.000 0.538 234 R N 3.351 123.943 120.500 0.154 0.000 2.740 234 R HA 0.582 4.921 4.340 -0.001 0.000 0.282 234 R C -3.191 173.247 176.300 0.230 0.000 0.969 234 R CA -2.544 53.648 56.100 0.154 0.000 0.918 234 R CB 1.223 31.581 30.300 0.098 0.000 1.175 234 R HN 0.255 nan 8.270 nan 0.000 0.464 235 P HA 0.060 nan 4.420 nan 0.000 0.276 235 P C -0.035 177.195 177.300 -0.117 0.000 1.230 235 P CA -0.092 62.952 63.100 -0.094 0.000 0.776 235 P CB 1.541 33.187 31.700 -0.089 0.000 0.888 236 A N 3.142 125.832 122.820 -0.216 0.000 2.016 236 A HA 0.273 4.593 4.320 -0.001 0.000 0.217 236 A C 1.672 179.184 177.584 -0.119 0.000 1.162 236 A CA 1.490 53.453 52.037 -0.125 0.000 0.662 236 A CB -1.184 17.736 19.000 -0.133 0.000 0.812 236 A HN 0.690 nan 8.150 nan 0.000 0.450 237 G N -0.243 108.454 108.800 -0.172 0.000 2.201 237 G HA2 -0.221 3.738 3.960 -0.001 0.000 0.212 237 G HA3 -0.221 3.738 3.960 -0.001 0.000 0.212 237 G C 0.226 175.048 174.900 -0.130 0.000 0.994 237 G CA 0.723 45.747 45.100 -0.128 0.000 0.644 237 G HN 0.818 nan 8.290 nan 0.000 0.508 238 D N -0.319 119.989 120.400 -0.153 0.000 2.462 238 D HA 0.456 5.096 4.640 -0.001 0.000 0.221 238 D C 1.623 177.835 176.300 -0.147 0.000 1.173 238 D CA 0.392 54.317 54.000 -0.125 0.000 0.831 238 D CB -0.220 40.523 40.800 -0.094 0.000 1.001 238 D HN 1.527 nan 8.370 nan 0.000 0.499 239 G N 0.055 108.732 108.800 -0.206 0.000 2.195 239 G HA2 -0.262 3.698 3.960 -0.001 0.000 0.246 239 G HA3 -0.262 3.698 3.960 -0.001 0.000 0.246 239 G C 0.515 175.254 174.900 -0.269 0.000 0.984 239 G CA 0.482 45.457 45.100 -0.209 0.000 0.633 239 G HN 0.845 nan 8.290 nan 0.000 0.525 240 T N -1.674 112.680 114.554 -0.333 0.000 2.922 240 T HA 0.824 5.174 4.350 -0.001 0.000 0.281 240 T C -0.215 174.066 174.700 -0.697 0.000 1.005 240 T CA -0.791 61.123 62.100 -0.309 0.000 0.982 240 T CB 2.224 71.022 68.868 -0.116 0.000 1.158 240 T HN 0.450 nan 8.240 nan 0.000 0.566 241 F N -0.296 119.405 119.950 -0.414 0.000 2.611 241 F HA 0.612 5.138 4.527 -0.001 0.000 0.324 241 F C 0.193 175.543 175.800 -0.750 0.000 1.061 241 F CA -1.003 56.630 58.000 -0.612 0.000 0.954 241 F CB 2.439 40.975 39.000 -0.774 0.000 1.301 241 F HN 0.587 nan 8.300 nan 0.000 0.482 242 Q N 1.231 120.991 119.800 -0.067 0.000 2.421 242 Q HA 0.646 4.985 4.340 -0.001 0.000 0.280 242 Q C -1.465 174.780 176.000 0.409 0.000 1.085 242 Q CA -1.317 54.648 55.803 0.270 0.000 0.807 242 Q CB 3.819 32.732 28.738 0.292 0.000 1.405 242 Q HN 0.515 nan 8.270 nan 0.000 0.419 243 K N 1.492 122.200 120.400 0.513 0.000 2.568 243 K HA 0.486 4.806 4.320 -0.001 0.000 0.273 243 K C -1.969 174.767 176.600 0.226 0.000 0.951 243 K CA -0.610 55.837 56.287 0.267 0.000 0.854 243 K CB 2.124 34.779 32.500 0.258 0.000 1.424 243 K HN 0.790 nan 8.250 nan 0.000 0.427 244 W N 0.994 122.241 121.300 -0.088 0.000 3.033 244 W HA 0.809 5.469 4.660 -0.001 0.000 0.336 244 W C -1.876 174.539 176.519 -0.173 0.000 1.173 244 W CA -1.051 56.111 57.345 -0.306 0.000 1.185 244 W CB 1.339 30.227 29.460 -0.953 0.000 1.425 244 W HN 0.666 nan 8.180 nan 0.000 0.536 245 A N 1.590 124.630 122.820 0.367 0.000 2.386 245 A HA 0.933 5.252 4.320 -0.001 0.000 0.311 245 A C -1.324 176.697 177.584 0.728 0.000 1.068 245 A CA -0.572 51.747 52.037 0.470 0.000 0.743 245 A CB 1.436 20.604 19.000 0.280 0.000 1.258 245 A HN 1.372 nan 8.150 nan 0.000 0.429 246 A N 1.009 124.176 122.820 0.578 0.000 2.486 246 A HA 0.770 5.090 4.320 -0.001 0.000 0.300 246 A C -0.786 176.656 177.584 -0.236 0.000 1.048 246 A CA -0.353 51.776 52.037 0.153 0.000 0.696 246 A CB 1.447 20.477 19.000 0.049 0.000 1.278 246 A HN 2.005 nan 8.150 nan 0.000 0.405 247 V N 0.090 119.601 119.914 -0.672 0.000 2.604 247 V HA 0.701 4.821 4.120 -0.001 0.000 0.305 247 V C -0.095 175.689 176.094 -0.516 0.000 1.043 247 V CA -0.953 60.970 62.300 -0.629 0.000 0.888 247 V CB 1.260 32.533 31.823 -0.917 0.000 0.995 247 V HN 0.653 nan 8.190 nan 0.000 0.429 248 V N 4.415 124.123 119.914 -0.342 0.000 2.470 248 V HA 0.388 4.507 4.120 -0.001 0.000 0.276 248 V C 0.122 176.014 176.094 -0.337 0.000 1.040 248 V CA 0.089 62.216 62.300 -0.289 0.000 1.008 248 V CB 1.169 32.891 31.823 -0.168 0.000 0.990 248 V HN 0.719 nan 8.190 nan 0.000 0.477 249 V N 7.711 127.399 119.914 -0.376 0.000 2.638 249 V HA 0.427 4.547 4.120 -0.001 0.000 0.306 249 V C -2.426 173.532 176.094 -0.227 0.000 1.052 249 V CA -1.990 60.051 62.300 -0.433 0.000 0.885 249 V CB 2.666 34.033 31.823 -0.761 0.000 0.999 249 V HN 0.705 nan 8.190 nan 0.000 0.424 250 P HA 0.146 nan 4.420 nan 0.000 0.271 250 P C -0.255 177.016 177.300 -0.049 0.000 1.216 250 P CA -0.047 63.016 63.100 -0.062 0.000 0.776 250 P CB 0.406 32.098 31.700 -0.012 0.000 0.881 251 S N 2.159 117.823 115.700 -0.060 0.000 3.716 251 S HA 0.330 4.800 4.470 -0.001 0.000 0.254 251 S C 1.276 175.879 174.600 0.004 0.000 1.209 251 S CA 0.610 58.796 58.200 -0.024 0.000 1.026 251 S CB -1.290 61.888 63.200 -0.037 0.000 1.625 251 S HN 0.822 nan 8.310 nan 0.000 0.500 252 G N 1.785 110.611 108.800 0.044 0.000 3.976 252 G HA2 -0.055 3.904 3.960 -0.001 0.000 0.178 252 G HA3 -0.055 3.904 3.960 -0.001 0.000 0.178 252 G C 0.509 175.473 174.900 0.107 0.000 0.859 252 G CA -0.384 44.753 45.100 0.062 0.000 0.895 252 G HN 0.486 nan 8.290 nan 0.000 0.390 253 Q N 0.234 120.127 119.800 0.155 0.000 2.280 253 Q HA 0.236 4.575 4.340 -0.001 0.000 0.201 253 Q C 1.610 177.827 176.000 0.362 0.000 0.890 253 Q CA 0.326 56.266 55.803 0.228 0.000 0.947 253 Q CB 0.290 29.181 28.738 0.255 0.000 1.081 253 Q HN 0.516 nan 8.270 nan 0.000 0.502 254 E N 0.503 120.875 120.200 0.286 0.000 2.209 254 E HA -0.284 4.066 4.350 -0.001 0.000 0.196 254 E C 1.685 178.509 176.600 0.372 0.000 0.993 254 E CA 1.585 58.167 56.400 0.303 0.000 0.819 254 E CB -0.057 29.776 29.700 0.222 0.000 0.745 254 E HN 0.531 nan 8.360 nan 0.000 0.477 255 Q N 0.568 120.540 119.800 0.286 0.000 2.096 255 Q HA -0.147 4.192 4.340 -0.001 0.000 0.204 255 Q C 1.240 177.357 176.000 0.196 0.000 0.982 255 Q CA 1.440 57.372 55.803 0.215 0.000 0.850 255 Q CB -0.300 28.521 28.738 0.139 0.000 0.901 255 Q HN 0.153 nan 8.270 nan 0.000 0.422 256 R N -0.680 119.928 120.500 0.179 0.000 2.552 256 R HA 0.257 4.597 4.340 -0.001 0.000 0.314 256 R C -0.901 175.425 176.300 0.045 0.000 1.041 256 R CA -0.191 55.962 56.100 0.087 0.000 1.076 256 R CB 0.402 30.706 30.300 0.006 0.000 1.290 256 R HN 0.178 nan 8.270 nan 0.000 0.563 257 Y N 0.832 121.243 120.300 0.185 0.000 2.402 257 Y HA 0.209 4.759 4.550 -0.000 0.000 0.332 257 Y C 0.429 176.578 175.900 0.414 0.000 0.960 257 Y CA -0.701 57.558 58.100 0.264 0.000 1.228 257 Y CB 1.690 40.251 38.460 0.168 0.000 1.120 257 Y HN -0.049 nan 8.280 nan 0.000 0.491 258 T N 0.553 115.405 114.554 0.496 0.000 2.855 258 T HA 0.423 4.773 4.350 -0.001 0.000 0.281 258 T C -0.764 174.006 174.700 0.116 0.000 1.007 258 T CA -0.753 61.510 62.100 0.271 0.000 1.009 258 T CB 1.202 70.117 68.868 0.079 0.000 0.983 258 T HN 0.673 nan 8.240 nan 0.000 0.455 259 c N 5.331 123.750 118.600 -0.301 0.000 2.281 259 c HA 0.523 5.093 4.570 -0.001 0.000 0.325 259 c C -0.196 173.629 174.090 -0.442 0.000 1.282 259 c CA -0.518 55.379 56.329 -0.720 0.000 1.640 259 c CB -1.141 40.709 42.510 -1.099 0.000 2.288 259 c HN 0.999 nan 8.230 nan 0.000 0.507 260 H N 4.671 123.562 119.070 -0.300 0.000 2.504 260 H HA 0.448 5.004 4.556 -0.001 0.000 0.322 260 H C -0.602 174.632 175.328 -0.156 0.000 1.055 260 H CA -0.303 55.647 56.048 -0.162 0.000 1.231 260 H CB 1.649 31.352 29.762 -0.099 0.000 1.417 260 H HN 0.486 nan 8.280 nan 0.000 0.472 261 V N 4.677 124.569 119.914 -0.037 0.000 2.417 261 V HA 0.191 4.311 4.120 -0.001 0.000 0.291 261 V C -0.133 175.946 176.094 -0.025 0.000 1.024 261 V CA -0.758 61.508 62.300 -0.057 0.000 0.861 261 V CB 1.744 33.522 31.823 -0.074 0.000 0.985 261 V HN 0.728 nan 8.190 nan 0.000 0.436 262 Q N 4.527 124.307 119.800 -0.034 0.000 2.309 262 Q HA 0.539 4.879 4.340 -0.001 0.000 0.270 262 Q C -1.189 174.810 176.000 -0.002 0.000 1.023 262 Q CA -0.472 55.322 55.803 -0.016 0.000 0.758 262 Q CB 2.768 31.489 28.738 -0.029 0.000 1.247 262 Q HN 0.862 nan 8.270 nan 0.000 0.455 263 H N 1.492 120.507 119.070 -0.091 0.000 3.064 263 H HA 0.056 4.611 4.556 -0.001 0.000 0.352 263 H C -0.074 175.230 175.328 -0.039 0.000 1.260 263 H CA -0.213 55.779 56.048 -0.094 0.000 1.160 263 H CB 1.936 31.615 29.762 -0.139 0.000 1.879 263 H HN 0.847 nan 8.280 nan 0.000 0.544 264 E N 1.749 121.722 120.200 -0.379 0.000 2.435 264 E HA 0.007 4.357 4.350 -0.001 0.000 0.195 264 E C 1.091 177.723 176.600 0.053 0.000 1.029 264 E CA 0.726 57.043 56.400 -0.139 0.000 0.865 264 E CB 0.007 29.591 29.700 -0.194 0.000 0.833 264 E HN 0.690 nan 8.360 nan 0.000 0.510 265 G N 1.530 110.515 108.800 0.308 0.000 2.598 265 G HA2 0.023 3.983 3.960 -0.001 0.000 0.215 265 G HA3 0.023 3.983 3.960 -0.001 0.000 0.215 265 G C 0.741 175.757 174.900 0.195 0.000 1.131 265 G CA -0.059 45.227 45.100 0.309 0.000 0.785 265 G HN 0.090 nan 8.290 nan 0.000 0.539 266 L N 0.641 121.971 121.223 0.177 0.000 2.312 266 L HA 0.295 4.635 4.340 -0.001 0.000 0.281 266 L C -1.221 175.688 176.870 0.065 0.000 1.070 266 L CA -1.832 53.065 54.840 0.096 0.000 0.805 266 L CB 1.842 43.946 42.059 0.075 0.000 1.174 266 L HN -0.077 nan 8.230 nan 0.000 0.434 267 P HA -0.038 nan 4.420 nan 0.000 0.212 267 P C -0.438 176.878 177.300 0.026 0.000 1.180 267 P CA 1.078 64.199 63.100 0.035 0.000 0.902 267 P CB 0.248 31.966 31.700 0.031 0.000 0.778 268 K N -0.018 120.396 120.400 0.024 0.000 2.130 268 K HA 0.430 4.750 4.320 -0.001 0.000 0.268 268 K C -2.446 174.167 176.600 0.020 0.000 0.983 268 K CA -2.345 53.953 56.287 0.019 0.000 0.893 268 K CB -0.100 32.409 32.500 0.016 0.000 1.066 268 K HN -0.016 nan 8.250 nan 0.000 0.450 269 P HA 0.239 nan 4.420 nan 0.000 0.274 269 P C -0.372 176.931 177.300 0.005 0.000 1.237 269 P CA -0.355 62.756 63.100 0.018 0.000 0.793 269 P CB 0.543 32.260 31.700 0.028 0.000 0.977 270 L N 1.099 122.314 121.223 -0.012 0.000 2.322 270 L HA 0.447 4.787 4.340 -0.001 0.000 0.279 270 L C 0.374 177.185 176.870 -0.099 0.000 1.036 270 L CA -0.320 54.497 54.840 -0.038 0.000 0.807 270 L CB 1.395 43.437 42.059 -0.029 0.000 1.226 270 L HN 0.276 nan 8.230 nan 0.000 0.433 271 T N 3.896 118.375 114.554 -0.125 0.000 2.797 271 T HA 0.586 4.935 4.350 -0.001 0.000 0.279 271 T C -0.339 174.274 174.700 -0.146 0.000 0.991 271 T CA -0.385 61.575 62.100 -0.234 0.000 0.979 271 T CB 1.229 69.959 68.868 -0.229 0.000 0.943 271 T HN 0.290 nan 8.240 nan 0.000 0.444 272 L N 4.027 125.154 121.223 -0.161 0.000 2.342 272 L HA 0.538 4.878 4.340 -0.001 0.000 0.276 272 L C 0.202 177.094 176.870 0.038 0.000 0.997 272 L CA -0.742 54.072 54.840 -0.044 0.000 0.838 272 L CB 1.373 43.419 42.059 -0.023 0.000 1.224 272 L HN 0.372 nan 8.230 nan 0.000 0.416 273 R N 2.375 122.927 120.500 0.087 0.000 2.532 273 R HA 0.259 4.599 4.340 -0.001 0.000 0.295 273 R C -0.776 175.665 176.300 0.235 0.000 0.968 273 R CA -0.679 55.528 56.100 0.178 0.000 0.916 273 R CB 2.396 32.762 30.300 0.110 0.000 1.124 273 R HN 0.608 nan 8.270 nan 0.000 0.463 274 W N 3.956 125.346 121.300 0.149 0.000 2.368 274 W HA 0.092 4.752 4.660 -0.000 0.000 0.316 274 W C -0.835 175.726 176.519 0.070 0.000 1.375 274 W CA 0.614 58.033 57.345 0.123 0.000 1.261 274 W CB 0.738 30.291 29.460 0.155 0.000 1.298 274 W HN 0.671 nan 8.180 nan 0.000 0.539 275 E N 0.000 119.677 120.200 -0.871 0.000 2.725 275 E HA 0.000 4.350 4.350 -0.001 0.000 0.291 275 E CA 0.000 55.891 56.400 -0.848 0.000 0.976 275 E CB 0.000 29.482 29.700 -0.364 0.000 0.812 275 E HN 0.000 nan 8.360 nan 0.000 0.440