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 2ws2_1_B DATA FIRST_RESID 1 DATA SEQUENCE MVHYKLTYFN GRGAAEIIRQ VFVLAGQDYE DVRLTHEEWP KHKASMPFGQ DATA SEQUENCE LPVLEVDGKQ LPQSVAIVRY LARKFGYAGK SAWEEAVVDS IADQFKDFLN DATA SEQUENCE EVRPYFKVLL GMDQGDLKAL EKDVFEPARQ KFFTIVTKIL KENKTGYLVG DATA SEQUENCE DSLTFADLYV AEMGFTEHYP KLYDGFPEVK AHAEKVRSNP KLKKWIETRP DATA SEQUENCE ASKF 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 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.336 176.300 0.061 0.000 1.140 1 M CA 0.000 55.340 55.300 0.067 0.000 0.988 1 M CB 0.000 32.657 32.600 0.094 0.000 1.302 2 V N 1.894 121.856 119.914 0.081 0.000 2.495 2 V HA 0.497 4.613 4.120 -0.006 0.000 0.298 2 V C -1.032 175.031 176.094 -0.051 0.000 1.031 2 V CA -0.379 61.893 62.300 -0.047 0.000 0.871 2 V CB 1.218 32.929 31.823 -0.186 0.000 0.988 2 V HN 0.703 nan 8.190 nan 0.000 0.432 3 H N 4.118 123.076 119.070 -0.188 0.000 2.782 3 H HA 0.454 5.006 4.556 -0.006 0.000 0.285 3 H C -1.233 173.974 175.328 -0.202 0.000 1.093 3 H CA -0.134 55.838 56.048 -0.126 0.000 1.410 3 H CB 0.102 29.826 29.762 -0.063 0.000 1.439 3 H HN 0.540 nan 8.280 nan 0.000 0.469 4 Y N 3.722 123.805 120.300 -0.362 0.000 2.342 4 Y HA 0.284 4.830 4.550 -0.007 0.000 0.334 4 Y C 0.287 175.973 175.900 -0.357 0.000 1.067 4 Y CA -0.661 57.306 58.100 -0.221 0.000 1.128 4 Y CB 1.342 39.741 38.460 -0.102 0.000 1.200 4 Y HN 0.506 nan 8.280 nan 0.000 0.464 5 K N 3.760 124.162 120.400 0.005 0.000 2.507 5 K HA 0.526 4.842 4.320 -0.006 0.000 0.252 5 K C -2.155 174.533 176.600 0.146 0.000 0.943 5 K CA -0.855 55.451 56.287 0.032 0.000 0.808 5 K CB 1.180 33.685 32.500 0.007 0.000 1.142 5 K HN 0.616 nan 8.250 nan 0.000 0.426 6 L N 3.583 124.936 121.223 0.216 0.000 2.282 6 L HA 0.501 4.837 4.340 -0.006 0.000 0.288 6 L C -1.121 175.838 176.870 0.149 0.000 1.033 6 L CA 0.338 55.291 54.840 0.189 0.000 0.807 6 L CB 1.775 43.964 42.059 0.216 0.000 1.209 6 L HN 0.662 nan 8.230 nan 0.000 0.423 7 T N 4.914 119.531 114.554 0.105 0.000 2.797 7 T HA 0.589 4.936 4.350 -0.006 0.000 0.279 7 T C -1.358 173.379 174.700 0.061 0.000 0.991 7 T CA -0.220 61.915 62.100 0.058 0.000 0.979 7 T CB 1.082 69.970 68.868 0.032 0.000 0.943 7 T HN 0.529 nan 8.240 nan 0.000 0.444 8 Y N 1.193 121.367 120.300 -0.211 0.000 2.788 8 Y HA 0.545 5.090 4.550 -0.008 0.000 0.335 8 Y C -1.407 174.230 175.900 -0.438 0.000 1.287 8 Y CA -2.022 55.876 58.100 -0.337 0.000 1.068 8 Y CB 0.869 39.270 38.460 -0.099 0.000 1.340 8 Y HN 0.601 nan 8.280 nan 0.000 0.449 9 F N 1.187 120.625 119.950 -0.854 0.000 2.408 9 F HA 0.183 4.706 4.527 -0.006 0.000 0.303 9 F C 0.844 176.535 175.800 -0.181 0.000 1.268 9 F CA -0.111 57.514 58.000 -0.626 0.000 1.218 9 F CB 0.212 38.664 39.000 -0.913 0.000 1.283 9 F HN 0.396 nan 8.300 nan 0.000 0.545 10 N N 0.588 119.330 118.700 0.071 0.000 2.663 10 N HA 0.426 5.162 4.740 -0.006 0.000 0.250 10 N C -0.409 175.215 175.510 0.189 0.000 1.129 10 N CA 0.229 53.352 53.050 0.122 0.000 0.995 10 N CB -0.234 38.304 38.487 0.087 0.000 1.324 10 N HN 0.782 nan 8.380 nan 0.000 0.512 11 G N 1.578 110.540 108.800 0.270 0.000 2.320 11 G HA2 0.114 4.071 3.960 -0.006 0.000 0.296 11 G HA3 0.114 4.071 3.960 -0.006 0.000 0.296 11 G C 0.243 175.348 174.900 0.343 0.000 1.306 11 G CA -0.651 44.628 45.100 0.299 0.000 0.836 11 G HN 0.343 nan 8.290 nan 0.000 0.517 12 R N -0.253 120.422 120.500 0.290 0.000 2.052 12 R HA 0.257 4.593 4.340 -0.006 0.000 0.224 12 R C 2.374 178.781 176.300 0.179 0.000 1.149 12 R CA 1.096 57.326 56.100 0.216 0.000 0.962 12 R CB -0.850 29.560 30.300 0.184 0.000 0.856 12 R HN 1.163 nan 8.270 nan 0.000 0.433 13 G N 1.119 110.084 108.800 0.275 0.000 2.638 13 G HA2 -0.449 3.508 3.960 -0.006 0.000 0.458 13 G HA3 -0.449 3.508 3.960 -0.006 0.000 0.458 13 G C 1.054 175.987 174.900 0.056 0.000 1.250 13 G CA 1.307 46.562 45.100 0.259 0.000 0.928 13 G HN 0.518 nan 8.290 nan 0.000 0.584 14 A N -0.634 122.161 122.820 -0.041 0.000 2.119 14 A HA 0.466 4.782 4.320 -0.006 0.000 0.217 14 A C 2.621 179.995 177.584 -0.350 0.000 1.153 14 A CA 2.269 54.233 52.037 -0.121 0.000 0.692 14 A CB -0.464 18.571 19.000 0.058 0.000 0.799 14 A HN 1.880 nan 8.150 nan 0.000 0.458 15 A N -0.809 121.573 122.820 -0.731 0.000 2.063 15 A HA 0.223 4.539 4.320 -0.006 0.000 0.211 15 A C 1.737 179.173 177.584 -0.245 0.000 1.177 15 A CA 1.172 52.863 52.037 -0.577 0.000 0.759 15 A CB -0.188 18.290 19.000 -0.871 0.000 0.857 15 A HN 0.384 nan 8.150 nan 0.000 0.468 16 E N 0.565 120.686 120.200 -0.132 0.000 2.114 16 E HA -0.226 4.121 4.350 -0.006 0.000 0.199 16 E C 1.417 177.972 176.600 -0.075 0.000 1.008 16 E CA 1.789 58.189 56.400 0.001 0.000 0.810 16 E CB -0.313 29.426 29.700 0.065 0.000 0.739 16 E HN 0.473 nan 8.360 nan 0.000 0.456 17 I N 0.191 120.655 120.570 -0.177 0.000 2.286 17 I HA -0.126 4.041 4.170 -0.006 0.000 0.245 17 I C 2.215 178.135 176.117 -0.329 0.000 1.104 17 I CA 0.635 61.749 61.300 -0.309 0.000 1.397 17 I CB -0.598 37.022 38.000 -0.633 0.000 1.072 17 I HN 0.179 nan 8.210 nan 0.000 0.417 18 I N 0.431 120.819 120.570 -0.304 0.000 2.145 18 I HA -0.392 3.775 4.170 -0.006 0.000 0.244 18 I C 2.495 178.357 176.117 -0.425 0.000 1.075 18 I CA 1.609 62.681 61.300 -0.380 0.000 1.332 18 I CB -0.463 37.362 38.000 -0.291 0.000 1.033 18 I HN 0.221 nan 8.210 nan 0.000 0.410 19 R N 0.194 120.523 120.500 -0.286 0.000 2.189 19 R HA -0.147 4.190 4.340 -0.006 0.000 0.223 19 R C 2.130 178.152 176.300 -0.463 0.000 1.092 19 R CA 0.935 56.850 56.100 -0.308 0.000 0.989 19 R CB -0.249 29.981 30.300 -0.117 0.000 0.876 19 R HN 0.546 nan 8.270 nan 0.000 0.457 20 Q N -0.124 119.444 119.800 -0.387 0.000 2.302 20 Q HA 0.007 4.344 4.340 -0.006 0.000 0.202 20 Q C 2.040 177.791 176.000 -0.415 0.000 0.936 20 Q CA 0.566 56.133 55.803 -0.395 0.000 0.886 20 Q CB 0.423 29.024 28.738 -0.229 0.000 0.986 20 Q HN 0.131 nan 8.270 nan 0.000 0.487 21 V N 0.366 120.014 119.914 -0.443 0.000 2.358 21 V HA -0.231 3.886 4.120 -0.006 0.000 0.246 21 V C 1.786 177.599 176.094 -0.469 0.000 1.047 21 V CA 1.687 63.706 62.300 -0.469 0.000 1.035 21 V CB -0.530 31.044 31.823 -0.416 0.000 0.658 21 V HN 0.323 nan 8.190 nan 0.000 0.452 22 F N 0.468 120.124 119.950 -0.492 0.000 2.025 22 F HA -0.284 4.240 4.527 -0.006 0.000 0.297 22 F C 2.564 178.085 175.800 -0.465 0.000 1.132 22 F CA 2.117 59.785 58.000 -0.553 0.000 1.191 22 F CB -0.716 37.861 39.000 -0.705 0.000 0.963 22 F HN 0.161 nan 8.300 nan 0.000 0.481 23 V N -0.441 119.317 119.914 -0.260 0.000 2.278 23 V HA -0.306 3.810 4.120 -0.006 0.000 0.251 23 V C 2.145 178.093 176.094 -0.243 0.000 1.062 23 V CA 1.698 63.828 62.300 -0.284 0.000 1.038 23 V CB -1.042 30.537 31.823 -0.407 0.000 0.646 23 V HN 0.299 nan 8.190 nan 0.000 0.447 24 L N 0.922 121.945 121.223 -0.332 0.000 2.042 24 L HA -0.021 4.316 4.340 -0.006 0.000 0.210 24 L C 2.819 179.554 176.870 -0.224 0.000 1.076 24 L CA 2.542 57.157 54.840 -0.375 0.000 0.749 24 L CB -1.871 39.703 42.059 -0.809 0.000 0.893 24 L HN 0.570 nan 8.230 nan 0.000 0.432 25 A N -1.183 121.478 122.820 -0.264 0.000 2.206 25 A HA 0.243 4.560 4.320 -0.006 0.000 0.211 25 A C 1.683 179.133 177.584 -0.223 0.000 1.158 25 A CA 0.791 52.694 52.037 -0.223 0.000 0.761 25 A CB -0.717 17.796 19.000 -0.811 0.000 0.801 25 A HN 0.553 nan 8.150 nan 0.000 0.473 26 G N -0.671 108.018 108.800 -0.186 0.000 2.341 26 G HA2 -0.288 3.669 3.960 -0.006 0.000 0.292 26 G HA3 -0.288 3.669 3.960 -0.006 0.000 0.292 26 G C 0.074 174.881 174.900 -0.154 0.000 1.021 26 G CA 0.757 45.776 45.100 -0.135 0.000 0.905 26 G HN 0.843 nan 8.290 nan 0.000 0.508 27 Q N -0.084 119.573 119.800 -0.239 0.000 2.257 27 Q HA 0.616 4.952 4.340 -0.006 0.000 0.255 27 Q C -0.102 175.796 176.000 -0.171 0.000 0.920 27 Q CA -0.521 55.154 55.803 -0.213 0.000 0.927 27 Q CB 1.045 29.552 28.738 -0.386 0.000 1.229 27 Q HN 0.343 nan 8.270 nan 0.000 0.433 28 D N 1.434 121.758 120.400 -0.126 0.000 2.442 28 D HA 0.609 5.245 4.640 -0.006 0.000 0.254 28 D C -1.480 174.703 176.300 -0.194 0.000 1.069 28 D CA 0.008 53.904 54.000 -0.174 0.000 1.017 28 D CB 0.748 41.426 40.800 -0.203 0.000 1.172 28 D HN 0.516 nan 8.370 nan 0.000 0.561 29 Y N -2.164 117.893 120.300 -0.406 0.000 2.638 29 Y HA 0.310 4.857 4.550 -0.006 0.000 0.334 29 Y C -1.375 174.351 175.900 -0.289 0.000 1.182 29 Y CA -1.173 56.650 58.100 -0.462 0.000 1.102 29 Y CB 0.637 38.491 38.460 -1.010 0.000 1.343 29 Y HN 0.215 nan 8.280 nan 0.000 0.463 30 E N 1.915 121.965 120.200 -0.250 0.000 2.180 30 E HA 0.088 4.435 4.350 -0.006 0.000 0.283 30 E C -1.105 175.440 176.600 -0.092 0.000 1.061 30 E CA -0.428 55.856 56.400 -0.193 0.000 0.861 30 E CB 0.607 30.292 29.700 -0.025 0.000 1.056 30 E HN 0.636 nan 8.360 nan 0.000 0.407 31 D N 4.655 124.932 120.400 -0.205 0.000 2.558 31 D HA 0.100 4.736 4.640 -0.006 0.000 0.221 31 D C -0.880 175.454 176.300 0.057 0.000 1.143 31 D CA -0.302 53.708 54.000 0.016 0.000 1.010 31 D CB 0.249 41.026 40.800 -0.038 0.000 1.068 31 D HN 0.118 nan 8.370 nan 0.000 0.511 32 V N 4.478 124.438 119.914 0.077 0.000 2.439 32 V HA 0.193 4.309 4.120 -0.006 0.000 0.271 32 V C 0.818 176.929 176.094 0.029 0.000 1.040 32 V CA -0.001 62.327 62.300 0.047 0.000 1.002 32 V CB 0.427 32.279 31.823 0.047 0.000 1.000 32 V HN 0.244 nan 8.190 nan 0.000 0.477 33 R N 5.676 126.182 120.500 0.010 0.000 2.360 33 R HA 0.605 4.942 4.340 -0.006 0.000 0.318 33 R C -1.042 175.214 176.300 -0.073 0.000 0.950 33 R CA -0.586 55.509 56.100 -0.009 0.000 0.837 33 R CB 1.533 31.866 30.300 0.055 0.000 1.165 33 R HN 0.594 nan 8.270 nan 0.000 0.458 34 L N 1.958 123.072 121.223 -0.182 0.000 2.360 34 L HA 0.463 4.799 4.340 -0.006 0.000 0.271 34 L C 1.083 177.901 176.870 -0.087 0.000 1.057 34 L CA -0.873 53.858 54.840 -0.182 0.000 0.803 34 L CB 1.509 43.379 42.059 -0.315 0.000 1.207 34 L HN 0.635 nan 8.230 nan 0.000 0.445 35 T N -3.427 111.122 114.554 -0.009 0.000 2.849 35 T HA 0.141 4.488 4.350 -0.006 0.000 0.284 35 T C 0.924 175.682 174.700 0.096 0.000 1.004 35 T CA -0.300 61.828 62.100 0.046 0.000 1.021 35 T CB 0.646 69.564 68.868 0.084 0.000 1.013 35 T HN 0.550 nan 8.240 nan 0.000 0.527 36 H N -0.260 118.911 119.070 0.168 0.000 2.521 36 H HA 0.069 4.621 4.556 -0.007 0.000 0.286 36 H C 1.854 177.320 175.328 0.231 0.000 1.034 36 H CA 1.361 57.520 56.048 0.184 0.000 1.278 36 H CB 0.091 29.855 29.762 0.004 0.000 1.386 36 H HN 0.697 nan 8.280 nan 0.000 0.567 37 E N 0.137 120.492 120.200 0.259 0.000 2.170 37 E HA -0.059 4.288 4.350 -0.006 0.000 0.191 37 E C 1.759 178.464 176.600 0.175 0.000 0.981 37 E CA 0.604 57.117 56.400 0.189 0.000 0.830 37 E CB 0.232 30.012 29.700 0.133 0.000 0.775 37 E HN 0.495 nan 8.360 nan 0.000 0.470 38 E N 0.040 120.345 120.200 0.175 0.000 2.158 38 E HA -0.104 4.243 4.350 -0.006 0.000 0.191 38 E C 1.462 178.191 176.600 0.215 0.000 0.982 38 E CA 0.460 56.953 56.400 0.155 0.000 0.823 38 E CB -0.194 29.555 29.700 0.082 0.000 0.766 38 E HN 0.378 nan 8.360 nan 0.000 0.468 39 W N 2.260 123.591 121.300 0.052 0.000 2.305 39 W HA -0.159 4.496 4.660 -0.009 0.000 0.308 39 W C -1.260 175.335 176.519 0.127 0.000 1.226 39 W CA 1.197 58.582 57.345 0.067 0.000 1.253 39 W CB -1.111 28.459 29.460 0.184 0.000 1.146 39 W HN 0.090 nan 8.180 nan 0.000 0.507 40 P HA -0.151 nan 4.420 nan 0.000 0.221 40 P C 1.033 178.220 177.300 -0.188 0.000 1.145 40 P CA 2.133 65.063 63.100 -0.283 0.000 0.795 40 P CB -0.368 31.278 31.700 -0.090 0.000 0.775 41 K N -1.659 118.722 120.400 -0.030 0.000 2.365 41 K HA -0.085 4.232 4.320 -0.006 0.000 0.199 41 K C 1.568 178.132 176.600 -0.060 0.000 1.045 41 K CA 0.860 57.147 56.287 -0.000 0.000 0.962 41 K CB -0.215 32.343 32.500 0.097 0.000 0.759 41 K HN 0.443 nan 8.250 nan 0.000 0.469 42 H N -1.365 117.574 119.070 -0.217 0.000 2.874 42 H HA 0.114 4.666 4.556 -0.006 0.000 0.264 42 H C 1.490 176.618 175.328 -0.333 0.000 1.007 42 H CA 0.030 55.972 56.048 -0.177 0.000 1.207 42 H CB 0.746 30.506 29.762 -0.003 0.000 1.487 42 H HN 0.034 nan 8.280 nan 0.000 0.505 43 K N 1.604 121.659 120.400 -0.576 0.000 2.097 43 K HA -0.038 4.279 4.320 -0.006 0.000 0.205 43 K C 2.182 178.608 176.600 -0.291 0.000 1.050 43 K CA 0.977 56.770 56.287 -0.824 0.000 0.938 43 K CB 0.123 31.937 32.500 -1.144 0.000 0.718 43 K HN 0.140 nan 8.250 nan 0.000 0.442 44 A N 0.671 123.367 122.820 -0.206 0.000 2.015 44 A HA -0.116 4.200 4.320 -0.006 0.000 0.219 44 A C 1.988 179.534 177.584 -0.062 0.000 1.163 44 A CA 1.770 53.748 52.037 -0.100 0.000 0.646 44 A CB -0.519 18.426 19.000 -0.092 0.000 0.806 44 A HN 0.501 nan 8.150 nan 0.000 0.448 45 S N -0.759 114.899 115.700 -0.071 0.000 2.423 45 S HA 0.031 4.497 4.470 -0.006 0.000 0.231 45 S C 0.916 175.512 174.600 -0.008 0.000 1.014 45 S CA 0.441 58.618 58.200 -0.039 0.000 0.965 45 S CB -0.428 62.746 63.200 -0.045 0.000 0.785 45 S HN 0.312 nan 8.310 nan 0.000 0.495 46 M N 1.935 121.548 119.600 0.021 0.000 2.211 46 M HA 0.367 4.844 4.480 -0.006 0.000 0.356 46 M C -1.726 174.578 176.300 0.006 0.000 1.216 46 M CA -2.768 52.558 55.300 0.043 0.000 1.134 46 M CB -0.096 32.602 32.600 0.164 0.000 1.564 46 M HN -0.090 nan 8.290 nan 0.000 0.463 47 P HA -0.200 nan 4.420 nan 0.000 0.222 47 P C 0.534 177.804 177.300 -0.050 0.000 1.159 47 P CA 1.950 64.908 63.100 -0.237 0.000 0.920 47 P CB 0.072 31.399 31.700 -0.622 0.000 0.793 48 F N -3.501 116.499 119.950 0.083 0.000 2.683 48 F HA 0.463 4.991 4.527 0.000 0.000 0.306 48 F C 1.542 177.420 175.800 0.130 0.000 1.102 48 F CA -0.341 57.712 58.000 0.090 0.000 1.244 48 F CB -0.792 38.258 39.000 0.084 0.000 1.029 48 F HN -0.027 nan 8.300 nan 0.000 0.545 49 G N 1.159 110.130 108.800 0.285 0.000 2.225 49 G HA2 -0.279 3.678 3.960 -0.006 0.000 0.267 49 G HA3 -0.279 3.678 3.960 -0.006 0.000 0.267 49 G C 0.066 175.295 174.900 0.548 0.000 1.024 49 G CA 0.200 45.485 45.100 0.307 0.000 0.784 49 G HN 0.432 nan 8.290 nan 0.000 0.507 50 Q N -1.470 118.624 119.800 0.489 0.000 2.456 50 Q HA 0.783 5.119 4.340 -0.006 0.000 0.283 50 Q C -0.191 175.949 176.000 0.233 0.000 1.084 50 Q CA -0.962 55.071 55.803 0.384 0.000 0.801 50 Q CB 2.141 31.073 28.738 0.322 0.000 1.434 50 Q HN 0.258 nan 8.270 nan 0.000 0.419 51 L N 1.712 122.966 121.223 0.051 0.000 2.319 51 L HA 0.651 4.988 4.340 -0.006 0.000 0.267 51 L C -2.208 174.828 176.870 0.277 0.000 1.011 51 L CA -2.194 52.665 54.840 0.032 0.000 0.818 51 L CB 1.528 43.333 42.059 -0.423 0.000 1.316 51 L HN 0.430 nan 8.230 nan 0.000 0.432 52 P HA 0.180 nan 4.420 nan 0.000 0.275 52 P C -1.052 176.295 177.300 0.079 0.000 1.228 52 P CA -0.235 62.980 63.100 0.192 0.000 0.786 52 P CB 1.565 33.288 31.700 0.038 0.000 0.927 53 V N 3.547 123.494 119.914 0.056 0.000 2.495 53 V HA 0.237 4.354 4.120 -0.006 0.000 0.298 53 V C 0.199 176.309 176.094 0.027 0.000 1.031 53 V CA -0.855 61.454 62.300 0.015 0.000 0.871 53 V CB 1.659 33.489 31.823 0.012 0.000 0.988 53 V HN 0.426 nan 8.190 nan 0.000 0.432 54 L N 4.754 125.978 121.223 0.001 0.000 2.276 54 L HA 0.491 4.827 4.340 -0.006 0.000 0.286 54 L C 0.160 177.038 176.870 0.013 0.000 1.061 54 L CA 0.469 55.331 54.840 0.038 0.000 0.807 54 L CB 0.948 43.030 42.059 0.038 0.000 1.177 54 L HN 0.667 nan 8.230 nan 0.000 0.429 55 E N 4.073 124.303 120.200 0.050 0.000 2.175 55 E HA 0.402 4.749 4.350 -0.006 0.000 0.278 55 E C -1.188 175.428 176.600 0.025 0.000 0.969 55 E CA -0.677 55.735 56.400 0.020 0.000 0.796 55 E CB 2.088 31.804 29.700 0.026 0.000 1.104 55 E HN 0.371 nan 8.360 nan 0.000 0.395 56 V N 3.779 123.679 119.914 -0.024 0.000 2.284 56 V HA 0.065 4.182 4.120 -0.006 0.000 0.274 56 V C -0.655 175.378 176.094 -0.102 0.000 1.023 56 V CA -0.673 61.570 62.300 -0.095 0.000 0.808 56 V CB 0.688 32.508 31.823 -0.004 0.000 1.035 56 V HN 0.755 nan 8.190 nan 0.000 0.445 57 D N 4.586 124.923 120.400 -0.106 0.000 2.737 57 D HA -0.158 4.479 4.640 -0.006 0.000 0.238 57 D C 1.290 177.585 176.300 -0.009 0.000 1.157 57 D CA 1.992 55.974 54.000 -0.029 0.000 0.694 57 D CB -0.997 39.775 40.800 -0.046 0.000 1.021 57 D HN 1.185 nan 8.370 nan 0.000 0.420 58 G N -0.526 108.280 108.800 0.011 0.000 2.383 58 G HA2 -0.336 3.621 3.960 -0.006 0.000 0.229 58 G HA3 -0.336 3.621 3.960 -0.006 0.000 0.229 58 G C 0.182 175.074 174.900 -0.013 0.000 1.089 58 G CA 0.464 45.567 45.100 0.005 0.000 0.640 58 G HN 0.641 nan 8.290 nan 0.000 0.510 59 K N 1.968 122.351 120.400 -0.029 0.000 2.183 59 K HA 0.523 4.840 4.320 -0.006 0.000 0.274 59 K C -0.290 176.268 176.600 -0.070 0.000 1.009 59 K CA -0.549 55.711 56.287 -0.046 0.000 0.888 59 K CB 1.465 33.937 32.500 -0.047 0.000 1.078 59 K HN 0.551 nan 8.250 nan 0.000 0.459 60 Q N 2.381 122.133 119.800 -0.080 0.000 2.279 60 Q HA 0.324 4.660 4.340 -0.006 0.000 0.256 60 Q C -0.741 175.166 176.000 -0.155 0.000 0.937 60 Q CA -0.850 54.893 55.803 -0.100 0.000 0.933 60 Q CB 1.095 29.777 28.738 -0.094 0.000 1.189 60 Q HN 0.430 nan 8.270 nan 0.000 0.417 61 L N 5.383 126.501 121.223 -0.175 0.000 2.325 61 L HA 0.568 4.904 4.340 -0.006 0.000 0.281 61 L C -2.636 174.125 176.870 -0.181 0.000 1.004 61 L CA -1.881 52.829 54.840 -0.217 0.000 0.823 61 L CB 1.512 43.383 42.059 -0.314 0.000 1.236 61 L HN 0.454 nan 8.230 nan 0.000 0.415 62 P HA 0.381 nan 4.420 nan 0.000 0.285 62 P C -1.613 175.664 177.300 -0.039 0.000 1.285 62 P CA -0.308 62.676 63.100 -0.194 0.000 0.854 62 P CB 1.153 32.519 31.700 -0.556 0.000 1.180 63 Q N -0.647 119.188 119.800 0.060 0.000 2.238 63 Q HA -0.092 4.244 4.340 -0.006 0.000 0.293 63 Q C 1.158 177.188 176.000 0.050 0.000 1.068 63 Q CA 0.728 56.599 55.803 0.114 0.000 0.653 63 Q CB -1.853 26.992 28.738 0.178 0.000 0.781 63 Q HN 0.823 nan 8.270 nan 0.000 0.319 64 S N 0.153 115.884 115.700 0.052 0.000 2.381 64 S HA -0.240 4.226 4.470 -0.006 0.000 0.230 64 S C 1.483 176.093 174.600 0.016 0.000 1.052 64 S CA 2.128 60.337 58.200 0.015 0.000 1.068 64 S CB -0.172 63.046 63.200 0.029 0.000 0.918 64 S HN 0.443 nan 8.310 nan 0.000 0.448 65 V N 2.592 122.535 119.914 0.047 0.000 2.407 65 V HA 0.027 4.143 4.120 -0.006 0.000 0.245 65 V C 3.170 179.243 176.094 -0.035 0.000 1.041 65 V CA 1.266 63.587 62.300 0.035 0.000 1.040 65 V CB -1.624 30.226 31.823 0.045 0.000 0.671 65 V HN 0.699 nan 8.190 nan 0.000 0.455 66 A N 0.484 123.301 122.820 -0.006 0.000 1.903 66 A HA -0.260 4.056 4.320 -0.006 0.000 0.219 66 A C 2.178 179.735 177.584 -0.045 0.000 1.191 66 A CA 2.412 54.441 52.037 -0.014 0.000 0.638 66 A CB -0.626 18.380 19.000 0.011 0.000 0.823 66 A HN 0.512 nan 8.150 nan 0.000 0.451 67 I N -0.715 119.818 120.570 -0.063 0.000 2.142 67 I HA -0.218 3.948 4.170 -0.006 0.000 0.240 67 I C 2.388 178.429 176.117 -0.128 0.000 1.078 67 I CA 1.278 62.528 61.300 -0.083 0.000 1.343 67 I CB -0.538 37.404 38.000 -0.097 0.000 1.046 67 I HN 0.169 nan 8.210 nan 0.000 0.405 68 V N 1.126 120.924 119.914 -0.193 0.000 2.278 68 V HA -0.380 3.736 4.120 -0.006 0.000 0.251 68 V C 2.661 178.463 176.094 -0.488 0.000 1.062 68 V CA 2.542 64.638 62.300 -0.339 0.000 1.038 68 V CB -0.903 30.747 31.823 -0.288 0.000 0.646 68 V HN 0.472 nan 8.190 nan 0.000 0.447 69 R N -1.175 119.042 120.500 -0.471 0.000 2.092 69 R HA -0.212 4.125 4.340 -0.006 0.000 0.231 69 R C 2.393 178.572 176.300 -0.201 0.000 1.119 69 R CA 1.943 57.765 56.100 -0.464 0.000 0.970 69 R CB -0.504 29.640 30.300 -0.260 0.000 0.864 69 R HN 0.618 nan 8.270 nan 0.000 0.440 70 Y N 1.343 121.507 120.300 -0.227 0.000 2.128 70 Y HA -0.219 4.328 4.550 -0.006 0.000 0.284 70 Y C 1.827 177.589 175.900 -0.230 0.000 1.154 70 Y CA 1.922 59.917 58.100 -0.175 0.000 1.149 70 Y CB -0.279 38.100 38.460 -0.135 0.000 0.976 70 Y HN 0.027 nan 8.280 nan 0.000 0.505 71 L N -0.203 120.899 121.223 -0.202 0.000 2.017 71 L HA -0.195 4.141 4.340 -0.006 0.000 0.208 71 L C 2.818 179.533 176.870 -0.259 0.000 1.073 71 L CA 1.234 55.864 54.840 -0.350 0.000 0.745 71 L CB -1.119 40.706 42.059 -0.389 0.000 0.894 71 L HN 0.343 nan 8.230 nan 0.000 0.432 72 A N -0.230 122.491 122.820 -0.165 0.000 1.969 72 A HA -0.164 4.153 4.320 -0.006 0.000 0.218 72 A C 2.414 180.000 177.584 0.004 0.000 1.169 72 A CA 1.137 53.202 52.037 0.047 0.000 0.635 72 A CB -0.438 18.648 19.000 0.142 0.000 0.810 72 A HN 0.277 nan 8.150 nan 0.000 0.445 73 R N -0.473 119.957 120.500 -0.118 0.000 2.081 73 R HA -0.142 4.195 4.340 -0.006 0.000 0.235 73 R C 2.347 178.510 176.300 -0.228 0.000 1.131 73 R CA 1.736 57.755 56.100 -0.136 0.000 0.960 73 R CB -0.247 29.956 30.300 -0.163 0.000 0.856 73 R HN 0.584 nan 8.270 nan 0.000 0.436 74 K N -0.028 120.116 120.400 -0.428 0.000 2.062 74 K HA -0.073 4.244 4.320 -0.006 0.000 0.205 74 K C 1.490 177.813 176.600 -0.461 0.000 1.051 74 K CA 1.231 57.170 56.287 -0.580 0.000 0.941 74 K CB 0.058 31.971 32.500 -0.978 0.000 0.719 74 K HN 0.100 nan 8.250 nan 0.000 0.440 75 F N -0.083 119.809 119.950 -0.096 0.000 2.765 75 F HA 0.192 4.715 4.527 -0.006 0.000 0.302 75 F C 1.193 176.901 175.800 -0.153 0.000 1.111 75 F CA 0.193 58.171 58.000 -0.036 0.000 1.359 75 F CB 0.868 39.913 39.000 0.076 0.000 1.097 75 F HN 0.312 nan 8.300 nan 0.000 0.577 76 G N 0.011 108.779 108.800 -0.054 0.000 2.137 76 G HA2 -0.345 3.611 3.960 -0.006 0.000 0.237 76 G HA3 -0.345 3.611 3.960 -0.006 0.000 0.237 76 G C -0.136 174.548 174.900 -0.359 0.000 1.002 76 G CA -0.207 44.756 45.100 -0.228 0.000 0.702 76 G HN 0.507 nan 8.290 nan 0.000 0.515 77 Y N -0.783 119.542 120.300 0.041 0.000 2.781 77 Y HA 0.583 5.129 4.550 -0.006 0.000 0.326 77 Y C 1.579 177.574 175.900 0.159 0.000 1.019 77 Y CA 0.268 58.398 58.100 0.050 0.000 1.372 77 Y CB 0.499 38.982 38.460 0.037 0.000 1.260 77 Y HN 0.396 nan 8.280 nan 0.000 0.546 78 A N -0.203 122.749 122.820 0.220 0.000 2.469 78 A HA 0.650 4.966 4.320 -0.006 0.000 0.245 78 A C 1.035 178.662 177.584 0.071 0.000 1.221 78 A CA 0.323 52.558 52.037 0.330 0.000 0.946 78 A CB 0.102 19.298 19.000 0.326 0.000 1.049 78 A HN 0.525 nan 8.150 nan 0.000 0.529 79 G N -0.466 108.330 108.800 -0.006 0.000 2.592 79 G HA2 0.075 4.032 3.960 -0.006 0.000 0.685 79 G HA3 0.075 4.032 3.960 -0.006 0.000 0.685 79 G C -0.297 174.582 174.900 -0.036 0.000 1.278 79 G CA -0.480 44.587 45.100 -0.055 0.000 0.822 79 G HN -0.049 nan 8.290 nan 0.000 0.652 80 K N -0.164 120.214 120.400 -0.036 0.000 2.372 80 K HA 0.331 4.647 4.320 -0.006 0.000 0.200 80 K C 0.951 177.555 176.600 0.006 0.000 1.022 80 K CA 0.860 57.132 56.287 -0.025 0.000 1.125 80 K CB 0.493 32.974 32.500 -0.032 0.000 0.855 80 K HN 1.196 nan 8.250 nan 0.000 0.524 81 S N -2.508 113.209 115.700 0.027 0.000 2.625 81 S HA 0.569 5.036 4.470 -0.006 0.000 0.271 81 S C 0.844 175.485 174.600 0.069 0.000 1.161 81 S CA -0.373 57.864 58.200 0.062 0.000 0.820 81 S CB 1.589 64.857 63.200 0.114 0.000 1.137 81 S HN -0.062 nan 8.310 nan 0.000 0.470 82 A N 1.419 124.292 122.820 0.088 0.000 1.859 82 A HA -0.045 4.271 4.320 -0.006 0.000 0.217 82 A C 1.836 179.492 177.584 0.121 0.000 1.198 82 A CA 1.754 53.845 52.037 0.089 0.000 0.629 82 A CB -1.670 17.384 19.000 0.090 0.000 0.830 82 A HN 1.020 nan 8.150 nan 0.000 0.446 83 W N 0.736 122.039 121.300 0.004 0.000 2.283 83 W HA -0.300 4.356 4.660 -0.006 0.000 0.335 83 W C 1.922 178.441 176.519 -0.000 0.000 1.313 83 W CA 2.430 59.776 57.345 0.003 0.000 1.263 83 W CB -0.606 28.854 29.460 -0.000 0.000 1.141 83 W HN 0.569 nan 8.180 nan 0.000 0.468 84 E N 0.010 120.109 120.200 -0.168 0.000 2.097 84 E HA -0.286 4.061 4.350 -0.006 0.000 0.196 84 E C 2.006 178.453 176.600 -0.255 0.000 1.000 84 E CA 2.058 58.291 56.400 -0.280 0.000 0.804 84 E CB -0.450 29.207 29.700 -0.072 0.000 0.740 84 E HN 0.467 nan 8.360 nan 0.000 0.454 85 E N -0.132 119.990 120.200 -0.129 0.000 2.130 85 E HA -0.245 4.101 4.350 -0.006 0.000 0.196 85 E C 1.935 178.455 176.600 -0.133 0.000 0.998 85 E CA 1.112 57.464 56.400 -0.081 0.000 0.806 85 E CB -0.107 29.595 29.700 0.003 0.000 0.738 85 E HN 0.253 nan 8.360 nan 0.000 0.459 86 A N 0.654 123.347 122.820 -0.212 0.000 1.903 86 A HA -0.059 4.257 4.320 -0.006 0.000 0.213 86 A C 2.483 179.882 177.584 -0.308 0.000 1.185 86 A CA 0.609 52.524 52.037 -0.204 0.000 0.628 86 A CB -0.464 18.410 19.000 -0.209 0.000 0.830 86 A HN 0.097 nan 8.150 nan 0.000 0.446 87 V N -0.085 119.505 119.914 -0.540 0.000 2.317 87 V HA -0.292 3.825 4.120 -0.006 0.000 0.251 87 V C 2.546 178.463 176.094 -0.295 0.000 1.065 87 V CA 2.264 64.269 62.300 -0.493 0.000 1.049 87 V CB -0.890 30.544 31.823 -0.648 0.000 0.651 87 V HN 0.366 nan 8.190 nan 0.000 0.450 88 V N -0.093 119.647 119.914 -0.291 0.000 2.307 88 V HA -0.223 3.893 4.120 -0.006 0.000 0.245 88 V C 2.298 178.238 176.094 -0.257 0.000 1.045 88 V CA 2.112 64.206 62.300 -0.342 0.000 1.024 88 V CB -0.687 30.827 31.823 -0.515 0.000 0.651 88 V HN 0.560 nan 8.190 nan 0.000 0.449 89 D N 0.709 121.041 120.400 -0.113 0.000 2.133 89 D HA -0.189 4.448 4.640 -0.006 0.000 0.192 89 D C 2.425 178.718 176.300 -0.011 0.000 1.001 89 D CA 2.085 56.099 54.000 0.023 0.000 0.844 89 D CB -0.479 40.349 40.800 0.047 0.000 0.944 89 D HN 0.603 nan 8.370 nan 0.000 0.447 90 S N 0.345 116.008 115.700 -0.061 0.000 2.368 90 S HA -0.130 4.336 4.470 -0.006 0.000 0.225 90 S C 2.291 176.888 174.600 -0.005 0.000 1.030 90 S CA 0.752 58.931 58.200 -0.037 0.000 0.999 90 S CB -0.685 62.476 63.200 -0.065 0.000 0.844 90 S HN 0.298 nan 8.310 nan 0.000 0.459 91 I N 2.089 122.642 120.570 -0.028 0.000 2.353 91 I HA -0.022 4.144 4.170 -0.006 0.000 0.248 91 I C 2.966 179.138 176.117 0.092 0.000 1.119 91 I CA 0.994 62.314 61.300 0.034 0.000 1.417 91 I CB -0.524 37.465 38.000 -0.018 0.000 1.078 91 I HN 0.419 nan 8.210 nan 0.000 0.421 92 A N 0.134 122.968 122.820 0.023 0.000 2.014 92 A HA -0.165 4.152 4.320 -0.006 0.000 0.218 92 A C 1.961 179.552 177.584 0.012 0.000 1.163 92 A CA 1.298 53.337 52.037 0.004 0.000 0.652 92 A CB -0.390 18.575 19.000 -0.059 0.000 0.808 92 A HN 0.292 nan 8.150 nan 0.000 0.449 93 D N -0.522 119.891 120.400 0.022 0.000 2.087 93 D HA -0.194 4.443 4.640 -0.006 0.000 0.192 93 D C 2.065 178.380 176.300 0.024 0.000 0.993 93 D CA 1.913 55.920 54.000 0.012 0.000 0.828 93 D CB -0.275 40.534 40.800 0.015 0.000 0.968 93 D HN 0.495 nan 8.370 nan 0.000 0.448 94 Q N -0.127 119.715 119.800 0.069 0.000 2.135 94 Q HA -0.163 4.173 4.340 -0.006 0.000 0.204 94 Q C 1.981 178.008 176.000 0.045 0.000 0.981 94 Q CA 1.160 57.021 55.803 0.095 0.000 0.856 94 Q CB -0.573 28.271 28.738 0.178 0.000 0.902 94 Q HN 0.347 nan 8.270 nan 0.000 0.425 95 F N 0.748 120.658 119.950 -0.067 0.000 2.146 95 F HA -0.098 4.427 4.527 -0.003 0.000 0.298 95 F C 2.055 177.747 175.800 -0.179 0.000 1.096 95 F CA 1.846 59.703 58.000 -0.239 0.000 1.275 95 F CB -0.278 38.708 39.000 -0.025 0.000 1.008 95 F HN 0.103 nan 8.300 nan 0.000 0.480 96 K N 0.353 120.641 120.400 -0.187 0.000 2.074 96 K HA -0.237 4.079 4.320 -0.006 0.000 0.209 96 K C 1.664 178.089 176.600 -0.292 0.000 1.048 96 K CA 2.261 58.379 56.287 -0.280 0.000 0.926 96 K CB -0.485 31.940 32.500 -0.125 0.000 0.713 96 K HN 0.235 nan 8.250 nan 0.000 0.444 97 D N 0.311 120.593 120.400 -0.197 0.000 2.097 97 D HA -0.179 4.457 4.640 -0.006 0.000 0.195 97 D C 1.657 177.836 176.300 -0.202 0.000 0.989 97 D CA 1.103 55.013 54.000 -0.150 0.000 0.827 97 D CB -0.475 40.283 40.800 -0.071 0.000 0.966 97 D HN 0.271 nan 8.370 nan 0.000 0.456 98 F N 1.115 120.784 119.950 -0.468 0.000 2.147 98 F HA -0.215 4.309 4.527 -0.005 0.000 0.301 98 F C 2.029 177.544 175.800 -0.475 0.000 1.084 98 F CA 1.111 58.768 58.000 -0.572 0.000 1.268 98 F CB -0.309 38.035 39.000 -1.095 0.000 1.009 98 F HN -0.092 nan 8.300 nan 0.000 0.486 99 L N -0.140 120.665 121.223 -0.697 0.000 2.095 99 L HA -0.127 4.210 4.340 -0.006 0.000 0.204 99 L C 2.147 178.798 176.870 -0.366 0.000 1.080 99 L CA 1.535 55.998 54.840 -0.628 0.000 0.759 99 L CB -0.802 40.922 42.059 -0.560 0.000 0.914 99 L HN 0.051 nan 8.230 nan 0.000 0.439 100 N N -0.464 118.074 118.700 -0.270 0.000 2.104 100 N HA -0.270 4.466 4.740 -0.006 0.000 0.190 100 N C 1.714 177.143 175.510 -0.136 0.000 1.024 100 N CA 1.459 54.412 53.050 -0.162 0.000 0.853 100 N CB 0.006 38.419 38.487 -0.124 0.000 1.008 100 N HN 0.428 nan 8.380 nan 0.000 0.424 101 E N 0.143 120.245 120.200 -0.163 0.000 2.110 101 E HA -0.138 4.208 4.350 -0.006 0.000 0.193 101 E C 1.705 178.244 176.600 -0.102 0.000 0.988 101 E CA 1.080 57.408 56.400 -0.119 0.000 0.804 101 E CB -0.346 29.286 29.700 -0.114 0.000 0.745 101 E HN 0.093 nan 8.360 nan 0.000 0.458 102 V N 0.349 120.149 119.914 -0.189 0.000 2.535 102 V HA -0.061 4.055 4.120 -0.006 0.000 0.246 102 V C 2.566 178.734 176.094 0.124 0.000 1.045 102 V CA 1.484 63.762 62.300 -0.037 0.000 1.058 102 V CB -0.450 31.234 31.823 -0.231 0.000 0.689 102 V HN 0.322 nan 8.190 nan 0.000 0.461 103 R N 0.789 121.291 120.500 0.004 0.000 2.162 103 R HA -0.200 4.136 4.340 -0.006 0.000 0.245 103 R C -0.686 175.675 176.300 0.102 0.000 1.129 103 R CA 2.636 58.760 56.100 0.040 0.000 0.940 103 R CB -1.458 28.821 30.300 -0.035 0.000 0.875 103 R HN 0.463 nan 8.270 nan 0.000 0.437 104 P HA -0.056 nan 4.420 nan 0.000 0.252 104 P C -0.183 177.193 177.300 0.125 0.000 1.265 104 P CA 0.619 63.763 63.100 0.073 0.000 0.775 104 P CB -0.119 31.605 31.700 0.041 0.000 1.128 105 Y N -0.231 120.076 120.300 0.010 0.000 2.396 105 Y HA 0.257 4.802 4.550 -0.008 0.000 0.292 105 Y C 0.671 176.510 175.900 -0.102 0.000 1.128 105 Y CA -0.789 57.262 58.100 -0.082 0.000 1.194 105 Y CB -0.740 37.612 38.460 -0.181 0.000 1.124 105 Y HN -0.312 nan 8.280 nan 0.000 0.543 106 F N 4.523 124.171 119.950 -0.504 0.000 2.526 106 F HA 0.071 4.593 4.527 -0.008 0.000 0.327 106 F C 0.956 176.517 175.800 -0.398 0.000 1.271 106 F CA 0.958 58.537 58.000 -0.701 0.000 0.992 106 F CB -0.612 38.149 39.000 -0.397 0.000 1.284 106 F HN 0.133 nan 8.300 nan 0.000 0.635 107 K N 0.751 120.911 120.400 -0.401 0.000 3.129 107 K HA -0.243 4.073 4.320 -0.006 0.000 0.273 107 K C 0.716 177.289 176.600 -0.044 0.000 1.123 107 K CA 0.400 56.602 56.287 -0.141 0.000 0.800 107 K CB -1.552 30.918 32.500 -0.050 0.000 1.238 107 K HN 0.640 nan 8.250 nan 0.000 0.492 108 V N -1.910 117.982 119.914 -0.037 0.000 0.693 108 V HA -0.390 3.726 4.120 -0.006 0.000 0.092 108 V C 0.610 176.724 176.094 0.032 0.000 0.769 108 V CA 1.964 64.283 62.300 0.031 0.000 3.096 108 V CB -0.950 30.903 31.823 0.050 0.000 0.185 108 V HN 1.351 nan 8.190 nan 0.000 0.064 109 L N -2.981 118.259 121.223 0.028 0.000 3.746 109 L HA -0.140 4.197 4.340 -0.006 0.000 0.542 109 L C 0.168 177.052 176.870 0.022 0.000 1.268 109 L CA 1.645 56.499 54.840 0.023 0.000 0.818 109 L CB -1.463 40.611 42.059 0.025 0.000 1.472 109 L HN 1.134 nan 8.230 nan 0.000 0.843 110 L N 2.165 123.397 121.223 0.014 0.000 2.713 110 L HA 0.538 4.875 4.340 -0.006 0.000 0.245 110 L C 1.494 178.355 176.870 -0.015 0.000 1.169 110 L CA 1.423 56.262 54.840 -0.001 0.000 0.962 110 L CB -0.390 41.668 42.059 -0.001 0.000 1.161 110 L HN 0.894 nan 8.230 nan 0.000 0.427 111 G N -1.677 107.117 108.800 -0.010 0.000 2.927 111 G HA2 0.170 4.126 3.960 -0.006 0.000 0.111 111 G HA3 0.170 4.126 3.960 -0.006 0.000 0.111 111 G C -0.533 174.363 174.900 -0.007 0.000 1.198 111 G CA -0.173 44.918 45.100 -0.015 0.000 1.382 111 G HN 0.039 nan 8.290 nan 0.000 0.663 112 M N 0.807 120.404 119.600 -0.005 0.000 2.235 112 M HA 0.516 4.992 4.480 -0.006 0.000 0.351 112 M C 0.471 176.773 176.300 0.003 0.000 1.178 112 M CA -0.199 55.100 55.300 -0.002 0.000 1.143 112 M CB 1.430 34.028 32.600 -0.004 0.000 1.530 112 M HN 0.308 nan 8.290 nan 0.000 0.461 113 D N 1.880 122.283 120.400 0.005 0.000 2.723 113 D HA -0.239 4.398 4.640 -0.006 0.000 0.208 113 D C 0.336 176.639 176.300 0.004 0.000 1.050 113 D CA 2.181 56.184 54.000 0.006 0.000 0.893 113 D CB -0.283 40.519 40.800 0.003 0.000 1.062 113 D HN 0.808 nan 8.370 nan 0.000 0.478 114 Q N -0.024 119.777 119.800 0.002 0.000 2.504 114 Q HA 0.319 4.656 4.340 -0.006 0.000 0.263 114 Q C -0.119 175.882 176.000 0.003 0.000 1.343 114 Q CA 0.524 56.328 55.803 0.001 0.000 0.924 114 Q CB -0.251 28.486 28.738 -0.001 0.000 1.551 114 Q HN 0.266 nan 8.270 nan 0.000 0.520 115 G N 1.498 110.302 108.800 0.006 0.000 2.542 115 G HA2 0.290 4.247 3.960 -0.006 0.000 0.311 115 G HA3 0.290 4.247 3.960 -0.006 0.000 0.311 115 G C -0.994 173.913 174.900 0.011 0.000 1.298 115 G CA -0.749 44.357 45.100 0.009 0.000 0.973 115 G HN 0.251 nan 8.290 nan 0.000 0.487 116 D N 0.503 120.909 120.400 0.010 0.000 2.443 116 D HA 0.057 4.693 4.640 -0.006 0.000 0.239 116 D C 0.748 177.056 176.300 0.014 0.000 1.136 116 D CA 0.111 54.115 54.000 0.007 0.000 0.879 116 D CB 1.890 42.691 40.800 0.001 0.000 1.195 116 D HN 0.092 nan 8.370 nan 0.000 0.443 117 L N 1.753 122.980 121.223 0.007 0.000 2.638 117 L HA 0.218 4.554 4.340 -0.006 0.000 0.232 117 L C 1.331 178.207 176.870 0.010 0.000 1.099 117 L CA 0.414 55.262 54.840 0.014 0.000 0.883 117 L CB -0.142 41.919 42.059 0.003 0.000 1.136 117 L HN 0.374 nan 8.230 nan 0.000 0.492 118 K N -0.888 119.502 120.400 -0.018 0.000 3.315 118 K HA 0.276 4.592 4.320 -0.006 0.000 0.118 118 K C 0.990 177.547 176.600 -0.072 0.000 0.918 118 K CA 0.589 56.841 56.287 -0.057 0.000 0.998 118 K CB -0.265 32.207 32.500 -0.047 0.000 0.629 118 K HN -0.021 nan 8.250 nan 0.000 0.354 119 A N 0.672 123.457 122.820 -0.059 0.000 1.969 119 A HA -0.052 4.264 4.320 -0.006 0.000 0.218 119 A C 1.699 179.221 177.584 -0.103 0.000 1.169 119 A CA 1.105 53.105 52.037 -0.061 0.000 0.635 119 A CB -0.309 18.667 19.000 -0.040 0.000 0.810 119 A HN 0.363 nan 8.150 nan 0.000 0.445 120 L N -0.759 120.381 121.223 -0.139 0.000 1.989 120 L HA -0.233 4.103 4.340 -0.006 0.000 0.211 120 L C 2.635 179.245 176.870 -0.433 0.000 1.071 120 L CA 1.929 56.633 54.840 -0.227 0.000 0.749 120 L CB -0.653 41.296 42.059 -0.184 0.000 0.890 120 L HN 0.509 nan 8.230 nan 0.000 0.431 121 E N 0.473 120.294 120.200 -0.631 0.000 2.114 121 E HA -0.293 4.053 4.350 -0.006 0.000 0.199 121 E C 1.986 178.465 176.600 -0.203 0.000 1.008 121 E CA 1.831 57.809 56.400 -0.704 0.000 0.810 121 E CB 0.157 29.568 29.700 -0.481 0.000 0.739 121 E HN 0.333 nan 8.360 nan 0.000 0.456 122 K N -0.090 120.238 120.400 -0.120 0.000 2.308 122 K HA 0.017 4.333 4.320 -0.006 0.000 0.197 122 K C 1.548 178.128 176.600 -0.032 0.000 1.049 122 K CA 0.605 56.876 56.287 -0.028 0.000 0.991 122 K CB 0.326 32.823 32.500 -0.004 0.000 0.836 122 K HN 0.038 nan 8.250 nan 0.000 0.500 123 D N -0.108 120.257 120.400 -0.059 0.000 2.178 123 D HA -0.104 4.532 4.640 -0.006 0.000 0.201 123 D C 1.435 177.716 176.300 -0.032 0.000 0.980 123 D CA 1.318 55.294 54.000 -0.040 0.000 0.842 123 D CB 0.419 41.193 40.800 -0.044 0.000 0.948 123 D HN 0.040 nan 8.370 nan 0.000 0.472 124 V N -0.958 118.930 119.914 -0.043 0.000 3.054 124 V HA 0.062 4.178 4.120 -0.006 0.000 0.227 124 V C 1.802 177.901 176.094 0.008 0.000 1.252 124 V CA -0.121 62.167 62.300 -0.019 0.000 1.279 124 V CB -0.777 31.036 31.823 -0.016 0.000 1.118 124 V HN -0.010 nan 8.190 nan 0.000 0.504 125 F N 2.006 121.858 119.950 -0.163 0.000 2.014 125 F HA -0.082 4.440 4.527 -0.008 0.000 0.295 125 F C 2.540 178.340 175.800 0.000 0.000 1.145 125 F CA 2.320 60.258 58.000 -0.103 0.000 1.178 125 F CB -0.261 38.586 39.000 -0.255 0.000 0.972 125 F HN 0.040 nan 8.300 nan 0.000 0.476 126 E N 0.586 120.751 120.200 -0.058 0.000 2.110 126 E HA -0.162 4.185 4.350 -0.006 0.000 0.193 126 E C -0.152 176.380 176.600 -0.113 0.000 0.988 126 E CA 1.568 57.873 56.400 -0.159 0.000 0.804 126 E CB -1.866 27.900 29.700 0.110 0.000 0.745 126 E HN 0.386 nan 8.360 nan 0.000 0.458 127 P HA -0.161 nan 4.420 nan 0.000 0.218 127 P C 0.962 178.245 177.300 -0.028 0.000 1.146 127 P CA 1.834 64.922 63.100 -0.020 0.000 0.813 127 P CB 0.002 31.697 31.700 -0.008 0.000 0.778 128 A N -0.903 121.880 122.820 -0.062 0.000 1.924 128 A HA -0.007 4.309 4.320 -0.006 0.000 0.211 128 A C 2.424 180.003 177.584 -0.010 0.000 1.198 128 A CA 0.495 52.542 52.037 0.016 0.000 0.657 128 A CB -0.815 18.220 19.000 0.058 0.000 0.852 128 A HN -0.048 nan 8.150 nan 0.000 0.454 129 R N -0.369 120.010 120.500 -0.203 0.000 2.083 129 R HA -0.177 4.159 4.340 -0.006 0.000 0.237 129 R C 2.284 178.372 176.300 -0.353 0.000 1.137 129 R CA 1.818 57.634 56.100 -0.472 0.000 0.951 129 R CB -0.281 29.586 30.300 -0.722 0.000 0.851 129 R HN 0.503 nan 8.270 nan 0.000 0.434 130 Q N 0.716 120.455 119.800 -0.103 0.000 2.045 130 Q HA -0.222 4.114 4.340 -0.006 0.000 0.206 130 Q C 2.096 178.099 176.000 0.006 0.000 0.991 130 Q CA 1.435 57.283 55.803 0.075 0.000 0.851 130 Q CB -0.382 28.425 28.738 0.115 0.000 0.911 130 Q HN 0.311 nan 8.270 nan 0.000 0.418 131 K N -0.076 120.317 120.400 -0.011 0.000 2.001 131 K HA -0.189 4.128 4.320 -0.006 0.000 0.214 131 K C 2.102 178.685 176.600 -0.029 0.000 1.050 131 K CA 1.550 57.842 56.287 0.009 0.000 0.934 131 K CB -0.360 32.163 32.500 0.039 0.000 0.718 131 K HN 0.125 nan 8.250 nan 0.000 0.443 132 F N 0.473 120.253 119.950 -0.284 0.000 2.128 132 F HA -0.072 4.453 4.527 -0.003 0.000 0.295 132 F C 1.962 177.580 175.800 -0.304 0.000 1.100 132 F CA 1.248 59.021 58.000 -0.377 0.000 1.260 132 F CB -0.529 38.019 39.000 -0.754 0.000 1.009 132 F HN 0.008 nan 8.300 nan 0.000 0.476 133 F N 0.070 119.585 119.950 -0.725 0.000 2.234 133 F HA -0.215 4.309 4.527 -0.004 0.000 0.299 133 F C 2.309 177.580 175.800 -0.883 0.000 1.087 133 F CA 1.104 58.469 58.000 -1.057 0.000 1.340 133 F CB -0.653 37.454 39.000 -1.488 0.000 1.031 133 F HN -0.078 nan 8.300 nan 0.000 0.500 134 T N 0.656 115.017 114.554 -0.321 0.000 2.833 134 T HA -0.155 4.192 4.350 -0.006 0.000 0.269 134 T C 1.831 176.477 174.700 -0.090 0.000 1.054 134 T CA 1.011 63.109 62.100 -0.003 0.000 1.135 134 T CB -0.311 68.639 68.868 0.137 0.000 0.869 134 T HN 0.174 nan 8.240 nan 0.000 0.466 135 I N 0.658 121.121 120.570 -0.178 0.000 2.113 135 I HA -0.164 4.003 4.170 -0.006 0.000 0.238 135 I C 2.492 178.467 176.117 -0.236 0.000 1.070 135 I CA 0.986 62.187 61.300 -0.166 0.000 1.332 135 I CB -0.408 37.509 38.000 -0.139 0.000 1.044 135 I HN 0.053 nan 8.210 nan 0.000 0.402 136 V N 0.460 120.114 119.914 -0.433 0.000 2.282 136 V HA -0.355 3.762 4.120 -0.006 0.000 0.249 136 V C 2.487 178.417 176.094 -0.272 0.000 1.057 136 V CA 2.609 64.657 62.300 -0.420 0.000 1.032 136 V CB -1.175 30.288 31.823 -0.600 0.000 0.645 136 V HN 0.503 nan 8.190 nan 0.000 0.447 137 T N -0.484 113.939 114.554 -0.219 0.000 2.624 137 T HA -0.293 4.053 4.350 -0.006 0.000 0.268 137 T C 1.957 176.619 174.700 -0.063 0.000 1.041 137 T CA 1.921 63.968 62.100 -0.090 0.000 1.159 137 T CB -0.286 68.621 68.868 0.064 0.000 0.863 137 T HN 0.453 nan 8.240 nan 0.000 0.434 138 K N 0.222 120.591 120.400 -0.051 0.000 2.057 138 K HA 0.007 4.324 4.320 -0.006 0.000 0.207 138 K C 2.324 178.897 176.600 -0.045 0.000 1.049 138 K CA 1.109 57.377 56.287 -0.032 0.000 0.931 138 K CB -0.360 32.130 32.500 -0.018 0.000 0.714 138 K HN 0.344 nan 8.250 nan 0.000 0.440 139 I N 1.309 121.834 120.570 -0.074 0.000 2.127 139 I HA -0.340 3.827 4.170 -0.006 0.000 0.241 139 I C 2.242 178.318 176.117 -0.067 0.000 1.075 139 I CA 1.271 62.529 61.300 -0.069 0.000 1.334 139 I CB -0.323 37.618 38.000 -0.099 0.000 1.040 139 I HN 0.137 nan 8.210 nan 0.000 0.405 140 L N 0.490 121.650 121.223 -0.104 0.000 1.997 140 L HA -0.323 4.013 4.340 -0.006 0.000 0.216 140 L C 2.685 179.527 176.870 -0.047 0.000 1.074 140 L CA 1.722 56.510 54.840 -0.087 0.000 0.763 140 L CB -0.806 41.180 42.059 -0.122 0.000 0.890 140 L HN 0.264 nan 8.230 nan 0.000 0.434 141 K N -0.031 120.345 120.400 -0.040 0.000 2.032 141 K HA -0.256 4.061 4.320 -0.006 0.000 0.209 141 K C 2.170 178.765 176.600 -0.010 0.000 1.048 141 K CA 1.671 57.946 56.287 -0.021 0.000 0.927 141 K CB -0.136 32.355 32.500 -0.014 0.000 0.712 141 K HN 0.239 nan 8.250 nan 0.000 0.441 142 E N 0.946 121.142 120.200 -0.007 0.000 2.153 142 E HA -0.216 4.130 4.350 -0.006 0.000 0.194 142 E C 1.674 178.283 176.600 0.014 0.000 0.988 142 E CA 1.040 57.444 56.400 0.007 0.000 0.811 142 E CB -0.153 29.554 29.700 0.013 0.000 0.746 142 E HN 0.400 nan 8.360 nan 0.000 0.466 143 N N 0.990 119.696 118.700 0.011 0.000 2.173 143 N HA -0.149 4.587 4.740 -0.006 0.000 0.184 143 N C 0.086 175.611 175.510 0.026 0.000 1.025 143 N CA 1.613 54.678 53.050 0.025 0.000 0.852 143 N CB 0.060 38.562 38.487 0.025 0.000 0.998 143 N HN 0.116 nan 8.380 nan 0.000 0.427 144 K N -0.306 120.101 120.400 0.011 0.000 3.181 144 K HA -0.127 4.189 4.320 -0.006 0.000 0.269 144 K C -0.206 176.401 176.600 0.013 0.000 1.097 144 K CA 1.237 57.528 56.287 0.006 0.000 0.783 144 K CB -2.687 29.817 32.500 0.005 0.000 1.267 144 K HN 0.421 nan 8.250 nan 0.000 0.484 145 T N -4.771 109.793 114.554 0.016 0.000 3.186 145 T HA 0.413 4.760 4.350 -0.006 0.000 0.292 145 T C 1.389 176.045 174.700 -0.075 0.000 0.915 145 T CA 0.748 62.863 62.100 0.025 0.000 0.902 145 T CB 1.073 70.014 68.868 0.122 0.000 1.192 145 T HN 1.185 nan 8.240 nan 0.000 0.563 146 G N 0.813 109.550 108.800 -0.106 0.000 2.241 146 G HA2 -0.219 3.738 3.960 -0.006 0.000 0.244 146 G HA3 -0.219 3.738 3.960 -0.006 0.000 0.244 146 G C -0.233 174.508 174.900 -0.266 0.000 0.998 146 G CA 0.043 45.003 45.100 -0.234 0.000 0.621 146 G HN 0.616 nan 8.290 nan 0.000 0.519 147 Y N -0.062 120.282 120.300 0.073 0.000 2.496 147 Y HA 0.704 5.250 4.550 -0.006 0.000 0.331 147 Y C 1.792 177.717 175.900 0.042 0.000 1.140 147 Y CA -0.777 57.391 58.100 0.114 0.000 1.166 147 Y CB 0.974 39.470 38.460 0.060 0.000 1.249 147 Y HN -0.013 nan 8.280 nan 0.000 0.479 148 L N 0.936 122.269 121.223 0.182 0.000 1.955 148 L HA -0.083 4.253 4.340 -0.006 0.000 0.213 148 L C 0.452 177.328 176.870 0.011 0.000 1.072 148 L CA 1.385 56.225 54.840 -0.000 0.000 0.755 148 L CB -0.265 41.757 42.059 -0.062 0.000 0.888 148 L HN 0.462 nan 8.230 nan 0.000 0.432 149 V N -0.188 119.734 119.914 0.013 0.000 2.540 149 V HA 0.694 4.810 4.120 -0.006 0.000 0.302 149 V C 0.341 176.439 176.094 0.007 0.000 1.035 149 V CA -0.084 62.206 62.300 -0.016 0.000 0.873 149 V CB 0.688 32.455 31.823 -0.094 0.000 0.992 149 V HN 0.617 nan 8.190 nan 0.000 0.428 150 G N 5.408 114.225 108.800 0.028 0.000 2.578 150 G HA2 -0.278 3.679 3.960 -0.006 0.000 0.275 150 G HA3 -0.278 3.679 3.960 -0.006 0.000 0.275 150 G C 0.374 175.310 174.900 0.060 0.000 1.271 150 G CA 0.702 45.823 45.100 0.035 0.000 0.941 150 G HN 0.837 nan 8.290 nan 0.000 0.564 151 D N -0.016 120.400 120.400 0.027 0.000 2.324 151 D HA 0.192 4.828 4.640 -0.006 0.000 0.212 151 D C 1.735 178.000 176.300 -0.059 0.000 0.984 151 D CA 1.300 55.332 54.000 0.054 0.000 0.885 151 D CB 0.155 40.975 40.800 0.032 0.000 0.996 151 D HN 0.549 nan 8.370 nan 0.000 0.505 152 S N 0.100 115.671 115.700 -0.216 0.000 2.768 152 S HA 0.417 4.883 4.470 -0.006 0.000 0.300 152 S C -0.100 174.093 174.600 -0.679 0.000 1.122 152 S CA -0.845 57.085 58.200 -0.450 0.000 0.995 152 S CB 1.569 64.629 63.200 -0.233 0.000 1.195 152 S HN -0.045 nan 8.310 nan 0.000 0.547 153 L N 2.121 122.963 121.223 -0.634 0.000 2.439 153 L HA 0.479 4.816 4.340 -0.006 0.000 0.269 153 L C 0.566 177.398 176.870 -0.064 0.000 1.179 153 L CA 0.936 55.551 54.840 -0.375 0.000 0.828 153 L CB 0.491 42.450 42.059 -0.167 0.000 1.106 153 L HN 1.115 nan 8.230 nan 0.000 0.467 154 T N -0.296 114.241 114.554 -0.029 0.000 2.838 154 T HA 0.360 4.707 4.350 -0.006 0.000 0.292 154 T C 0.868 175.575 174.700 0.012 0.000 1.113 154 T CA -0.103 61.998 62.100 0.001 0.000 1.008 154 T CB 0.503 69.278 68.868 -0.156 0.000 1.259 154 T HN 0.389 nan 8.240 nan 0.000 0.520 155 F N 0.445 120.417 119.950 0.037 0.000 2.333 155 F HA 0.271 4.794 4.527 -0.007 0.000 0.300 155 F C 2.391 178.262 175.800 0.117 0.000 1.083 155 F CA 0.478 58.480 58.000 0.004 0.000 1.395 155 F CB -1.415 37.593 39.000 0.013 0.000 1.056 155 F HN 0.683 nan 8.300 nan 0.000 0.529 156 A N 1.457 124.126 122.820 -0.252 0.000 1.851 156 A HA -0.228 4.088 4.320 -0.006 0.000 0.216 156 A C 2.102 179.718 177.584 0.053 0.000 1.195 156 A CA 2.107 54.094 52.037 -0.084 0.000 0.622 156 A CB -1.206 17.671 19.000 -0.207 0.000 0.831 156 A HN 0.459 nan 8.150 nan 0.000 0.444 157 D N -0.011 120.438 120.400 0.081 0.000 2.149 157 D HA -0.179 4.457 4.640 -0.006 0.000 0.194 157 D C 1.946 178.325 176.300 0.133 0.000 1.001 157 D CA 1.442 55.583 54.000 0.235 0.000 0.849 157 D CB -0.347 40.596 40.800 0.239 0.000 0.939 157 D HN 0.463 nan 8.370 nan 0.000 0.449 158 L N -0.330 120.904 121.223 0.018 0.000 2.093 158 L HA -0.190 4.146 4.340 -0.006 0.000 0.208 158 L C 2.486 179.266 176.870 -0.151 0.000 1.085 158 L CA 0.820 55.607 54.840 -0.088 0.000 0.755 158 L CB -0.360 41.597 42.059 -0.169 0.000 0.904 158 L HN 0.034 nan 8.230 nan 0.000 0.435 159 Y N -0.371 119.859 120.300 -0.117 0.000 2.092 159 Y HA -0.227 4.320 4.550 -0.004 0.000 0.282 159 Y C 2.535 178.030 175.900 -0.674 0.000 1.126 159 Y CA 1.507 59.372 58.100 -0.392 0.000 1.111 159 Y CB -0.822 37.364 38.460 -0.456 0.000 0.987 159 Y HN -0.194 nan 8.280 nan 0.000 0.489 160 V N -0.012 119.710 119.914 -0.321 0.000 2.282 160 V HA -0.394 3.722 4.120 -0.006 0.000 0.249 160 V C 2.516 178.726 176.094 0.193 0.000 1.057 160 V CA 1.944 64.225 62.300 -0.033 0.000 1.032 160 V CB -1.599 30.295 31.823 0.119 0.000 0.645 160 V HN 0.488 nan 8.190 nan 0.000 0.447 161 A N 0.066 122.991 122.820 0.176 0.000 1.865 161 A HA -0.294 4.022 4.320 -0.006 0.000 0.217 161 A C 2.175 179.860 177.584 0.168 0.000 1.191 161 A CA 2.110 54.239 52.037 0.153 0.000 0.623 161 A CB -0.698 18.316 19.000 0.024 0.000 0.826 161 A HN 0.544 nan 8.150 nan 0.000 0.444 162 E N -0.449 119.817 120.200 0.111 0.000 2.393 162 E HA -0.204 4.142 4.350 -0.006 0.000 0.201 162 E C 1.701 178.466 176.600 0.276 0.000 1.025 162 E CA 1.297 57.777 56.400 0.134 0.000 0.856 162 E CB -0.493 29.255 29.700 0.079 0.000 0.771 162 E HN 0.650 nan 8.360 nan 0.000 0.526 163 M N -1.150 118.669 119.600 0.365 0.000 2.175 163 M HA -0.051 4.425 4.480 -0.006 0.000 0.264 163 M C 2.011 178.559 176.300 0.412 0.000 1.063 163 M CA 1.441 57.014 55.300 0.456 0.000 1.119 163 M CB -0.365 32.620 32.600 0.641 0.000 1.377 163 M HN 0.306 nan 8.290 nan 0.000 0.415 164 G N -0.346 108.737 108.800 0.471 0.000 2.928 164 G HA2 -0.308 3.648 3.960 -0.006 0.000 0.223 164 G HA3 -0.308 3.648 3.960 -0.006 0.000 0.223 164 G C 1.069 176.209 174.900 0.401 0.000 1.074 164 G CA 0.992 46.378 45.100 0.478 0.000 0.703 164 G HN 0.479 nan 8.290 nan 0.000 0.629 165 F N 0.975 121.017 119.950 0.154 0.000 2.437 165 F HA 0.137 4.660 4.527 -0.007 0.000 0.288 165 F C 2.734 178.569 175.800 0.058 0.000 1.085 165 F CA 1.204 59.261 58.000 0.095 0.000 1.430 165 F CB -0.425 38.618 39.000 0.072 0.000 1.120 165 F HN 0.099 nan 8.300 nan 0.000 0.556 166 T N -0.038 114.485 114.554 -0.052 0.000 2.665 166 T HA -0.272 4.074 4.350 -0.006 0.000 0.268 166 T C 0.930 175.501 174.700 -0.215 0.000 1.035 166 T CA 1.697 63.683 62.100 -0.191 0.000 1.151 166 T CB -0.494 68.260 68.868 -0.190 0.000 0.862 166 T HN 0.372 nan 8.240 nan 0.000 0.438 167 E N -0.133 120.042 120.200 -0.041 0.000 2.670 167 E HA -0.277 4.069 4.350 -0.006 0.000 0.257 167 E C 0.265 176.897 176.600 0.053 0.000 1.186 167 E CA 0.582 56.988 56.400 0.011 0.000 0.734 167 E CB -1.547 28.100 29.700 -0.088 0.000 1.325 167 E HN 0.723 nan 8.360 nan 0.000 0.426 168 H N -1.269 117.765 119.070 -0.060 0.000 2.524 168 H HA 0.151 4.703 4.556 -0.007 0.000 0.299 168 H C -0.796 174.582 175.328 0.084 0.000 1.074 168 H CA -0.165 55.858 56.048 -0.041 0.000 1.115 168 H CB 0.347 30.050 29.762 -0.097 0.000 1.522 168 H HN 0.186 nan 8.280 nan 0.000 0.543 169 Y N 0.154 120.487 120.300 0.055 0.000 2.265 169 Y HA 0.233 4.779 4.550 -0.005 0.000 0.325 169 Y C -2.730 173.214 175.900 0.073 0.000 1.190 169 Y CA -2.267 55.864 58.100 0.051 0.000 1.224 169 Y CB 1.122 39.662 38.460 0.132 0.000 1.200 169 Y HN -0.052 nan 8.280 nan 0.000 0.421 170 P HA 0.053 nan 4.420 nan 0.000 0.235 170 P C 1.177 178.533 177.300 0.094 0.000 1.177 170 P CA 0.864 63.992 63.100 0.046 0.000 0.785 170 P CB 0.427 32.112 31.700 -0.026 0.000 0.885 171 K N 0.192 120.552 120.400 -0.068 0.000 2.211 171 K HA -0.030 4.286 4.320 -0.006 0.000 0.203 171 K C 0.733 177.574 176.600 0.400 0.000 1.050 171 K CA 0.220 56.582 56.287 0.126 0.000 0.945 171 K CB -0.621 31.857 32.500 -0.037 0.000 0.732 171 K HN 0.048 nan 8.250 nan 0.000 0.451 172 L N 1.578 123.170 121.223 0.614 0.000 2.613 172 L HA -0.219 4.117 4.340 -0.006 0.000 0.304 172 L C 0.053 177.068 176.870 0.241 0.000 1.266 172 L CA 0.929 55.982 54.840 0.355 0.000 0.868 172 L CB -0.387 41.677 42.059 0.009 0.000 1.111 172 L HN 0.491 nan 8.230 nan 0.000 0.515 173 Y N -1.032 119.515 120.300 0.411 0.000 4.490 173 Y HA -0.328 4.219 4.550 -0.006 0.000 0.233 173 Y C 1.256 177.295 175.900 0.232 0.000 1.101 173 Y CA 0.256 58.498 58.100 0.238 0.000 2.010 173 Y CB -1.484 37.032 38.460 0.094 0.000 1.622 173 Y HN 0.685 nan 8.280 nan 0.000 0.675 174 D N 0.404 121.028 120.400 0.373 0.000 2.085 174 D HA -0.056 4.580 4.640 -0.006 0.000 0.199 174 D C 2.183 178.553 176.300 0.116 0.000 0.981 174 D CA 1.708 55.842 54.000 0.222 0.000 0.834 174 D CB -0.486 40.429 40.800 0.193 0.000 0.992 174 D HN 0.499 nan 8.370 nan 0.000 0.457 175 G N -1.309 107.517 108.800 0.042 0.000 3.124 175 G HA2 0.078 4.035 3.960 -0.006 0.000 0.212 175 G HA3 0.078 4.035 3.960 -0.006 0.000 0.212 175 G C -0.131 174.401 174.900 -0.613 0.000 1.181 175 G CA -0.147 44.772 45.100 -0.302 0.000 0.803 175 G HN 0.115 nan 8.290 nan 0.000 0.529 176 F N 0.253 120.269 119.950 0.110 0.000 2.872 176 F HA 0.284 4.808 4.527 -0.005 0.000 0.365 176 F C -1.675 174.120 175.800 -0.008 0.000 1.296 176 F CA -1.681 56.347 58.000 0.048 0.000 1.199 176 F CB 2.577 41.608 39.000 0.052 0.000 1.687 176 F HN -0.082 nan 8.300 nan 0.000 0.604 177 P HA -0.066 nan 4.420 nan 0.000 0.222 177 P C 0.762 178.039 177.300 -0.038 0.000 1.153 177 P CA 1.205 64.316 63.100 0.018 0.000 0.798 177 P CB 0.480 32.184 31.700 0.006 0.000 0.796 178 E N -0.240 119.947 120.200 -0.022 0.000 2.285 178 E HA -0.041 4.306 4.350 -0.006 0.000 0.194 178 E C 1.979 178.503 176.600 -0.125 0.000 0.997 178 E CA 0.521 56.885 56.400 -0.061 0.000 0.845 178 E CB -0.736 28.942 29.700 -0.036 0.000 0.782 178 E HN 0.067 nan 8.360 nan 0.000 0.491 179 V N 0.850 120.657 119.914 -0.177 0.000 2.591 179 V HA -0.134 3.983 4.120 -0.006 0.000 0.249 179 V C 2.170 177.889 176.094 -0.625 0.000 1.053 179 V CA 1.277 63.351 62.300 -0.377 0.000 1.068 179 V CB -0.248 31.275 31.823 -0.499 0.000 0.689 179 V HN 0.158 nan 8.190 nan 0.000 0.462 180 K N 0.618 120.688 120.400 -0.551 0.000 2.031 180 K HA -0.086 4.230 4.320 -0.006 0.000 0.205 180 K C 2.266 178.665 176.600 -0.335 0.000 1.049 180 K CA 1.339 57.256 56.287 -0.616 0.000 0.939 180 K CB -0.278 32.081 32.500 -0.235 0.000 0.717 180 K HN 0.406 nan 8.250 nan 0.000 0.438 181 A N 1.300 123.999 122.820 -0.202 0.000 1.940 181 A HA -0.237 4.080 4.320 -0.006 0.000 0.219 181 A C 2.098 179.586 177.584 -0.160 0.000 1.176 181 A CA 1.687 53.636 52.037 -0.146 0.000 0.631 181 A CB -0.959 17.975 19.000 -0.110 0.000 0.814 181 A HN 0.545 nan 8.150 nan 0.000 0.446 182 H N 0.145 119.062 119.070 -0.255 0.000 2.321 182 H HA -0.098 4.454 4.556 -0.006 0.000 0.300 182 H C 2.276 177.491 175.328 -0.188 0.000 1.087 182 H CA 1.865 57.774 56.048 -0.232 0.000 1.319 182 H CB -0.303 29.325 29.762 -0.223 0.000 1.379 182 H HN 0.395 nan 8.280 nan 0.000 0.501 183 A N 1.569 124.254 122.820 -0.225 0.000 1.883 183 A HA -0.200 4.116 4.320 -0.006 0.000 0.217 183 A C 2.432 179.921 177.584 -0.159 0.000 1.186 183 A CA 1.890 53.820 52.037 -0.179 0.000 0.624 183 A CB -0.622 18.279 19.000 -0.165 0.000 0.822 183 A HN 0.650 nan 8.150 nan 0.000 0.444 184 E N 0.291 120.401 120.200 -0.150 0.000 2.110 184 E HA -0.213 4.133 4.350 -0.006 0.000 0.193 184 E C 1.893 178.418 176.600 -0.126 0.000 0.988 184 E CA 1.564 57.902 56.400 -0.103 0.000 0.804 184 E CB -0.326 29.324 29.700 -0.084 0.000 0.745 184 E HN 0.596 nan 8.360 nan 0.000 0.458 185 K N 0.411 120.695 120.400 -0.192 0.000 2.283 185 K HA -0.038 4.278 4.320 -0.006 0.000 0.202 185 K C 2.084 178.585 176.600 -0.165 0.000 1.048 185 K CA 0.689 56.853 56.287 -0.205 0.000 0.948 185 K CB 0.259 32.568 32.500 -0.319 0.000 0.742 185 K HN 0.037 nan 8.250 nan 0.000 0.458 186 V N 1.486 121.270 119.914 -0.216 0.000 2.256 186 V HA -0.174 3.943 4.120 -0.006 0.000 0.240 186 V C 1.456 177.515 176.094 -0.059 0.000 1.036 186 V CA 1.429 63.656 62.300 -0.122 0.000 1.008 186 V CB -0.359 31.342 31.823 -0.203 0.000 0.648 186 V HN 0.337 nan 8.190 nan 0.000 0.453 187 R N 1.390 121.851 120.500 -0.064 0.000 2.849 187 R HA 0.075 4.412 4.340 -0.006 0.000 0.238 187 R C 1.665 177.949 176.300 -0.027 0.000 1.403 187 R CA 0.757 56.837 56.100 -0.034 0.000 1.303 187 R CB -0.552 29.730 30.300 -0.031 0.000 1.191 187 R HN 0.577 nan 8.270 nan 0.000 0.533 188 S N 0.184 115.866 115.700 -0.029 0.000 2.470 188 S HA -0.101 4.366 4.470 -0.006 0.000 0.222 188 S C 0.976 175.576 174.600 0.001 0.000 1.024 188 S CA -0.406 57.783 58.200 -0.018 0.000 0.931 188 S CB -0.115 63.068 63.200 -0.029 0.000 0.791 188 S HN 0.475 nan 8.310 nan 0.000 0.513 189 N N 3.160 121.866 118.700 0.010 0.000 2.357 189 N HA 0.055 4.791 4.740 -0.006 0.000 0.257 189 N C -2.000 173.516 175.510 0.010 0.000 1.250 189 N CA -0.773 52.287 53.050 0.017 0.000 0.862 189 N CB 1.215 39.711 38.487 0.016 0.000 1.066 189 N HN 0.096 nan 8.380 nan 0.000 0.468 190 P HA -0.073 nan 4.420 nan 0.000 0.217 190 P C 0.828 178.140 177.300 0.020 0.000 1.151 190 P CA 1.582 64.691 63.100 0.015 0.000 0.828 190 P CB 0.213 31.921 31.700 0.014 0.000 0.788 191 K N -0.702 119.703 120.400 0.009 0.000 2.057 191 K HA -0.116 4.200 4.320 -0.006 0.000 0.207 191 K C 1.929 178.557 176.600 0.047 0.000 1.049 191 K CA 1.069 57.360 56.287 0.008 0.000 0.931 191 K CB -1.082 31.396 32.500 -0.038 0.000 0.714 191 K HN 0.074 nan 8.250 nan 0.000 0.440 192 L N 2.202 123.443 121.223 0.030 0.000 2.044 192 L HA -0.081 4.256 4.340 -0.006 0.000 0.205 192 L C 2.479 179.403 176.870 0.091 0.000 1.075 192 L CA 1.663 56.545 54.840 0.071 0.000 0.747 192 L CB -0.593 41.468 42.059 0.005 0.000 0.903 192 L HN 0.123 nan 8.230 nan 0.000 0.435 193 K N -0.297 120.126 120.400 0.040 0.000 2.034 193 K HA -0.314 4.002 4.320 -0.006 0.000 0.214 193 K C 2.260 178.876 176.600 0.027 0.000 1.051 193 K CA 2.243 58.542 56.287 0.019 0.000 0.931 193 K CB -0.123 32.383 32.500 0.010 0.000 0.715 193 K HN 0.095 nan 8.250 nan 0.000 0.446 194 K N 0.459 120.891 120.400 0.054 0.000 2.148 194 K HA -0.151 4.165 4.320 -0.006 0.000 0.204 194 K C 1.899 178.567 176.600 0.113 0.000 1.050 194 K CA 1.278 57.602 56.287 0.061 0.000 0.942 194 K CB -0.475 32.062 32.500 0.061 0.000 0.724 194 K HN 0.488 nan 8.250 nan 0.000 0.446 195 W N 0.980 122.252 121.300 -0.047 0.000 2.355 195 W HA -0.267 4.388 4.660 -0.007 0.000 0.309 195 W C 1.671 178.151 176.519 -0.066 0.000 1.206 195 W CA 1.462 58.777 57.345 -0.050 0.000 1.284 195 W CB -0.286 29.141 29.460 -0.056 0.000 1.145 195 W HN 0.217 nan 8.180 nan 0.000 0.502 196 I N 1.891 122.359 120.570 -0.170 0.000 2.151 196 I HA -0.335 3.831 4.170 -0.006 0.000 0.243 196 I C 1.970 177.909 176.117 -0.298 0.000 1.080 196 I CA 2.482 63.587 61.300 -0.325 0.000 1.339 196 I CB -0.705 37.175 38.000 -0.199 0.000 1.039 196 I HN 0.012 nan 8.210 nan 0.000 0.409 197 E N -0.770 119.331 120.200 -0.166 0.000 2.268 197 E HA -0.150 4.197 4.350 -0.006 0.000 0.195 197 E C 1.925 178.434 176.600 -0.152 0.000 0.995 197 E CA 1.390 57.717 56.400 -0.123 0.000 0.836 197 E CB -0.102 29.563 29.700 -0.059 0.000 0.763 197 E HN 0.522 nan 8.360 nan 0.000 0.491 198 T N -0.110 114.317 114.554 -0.212 0.000 3.018 198 T HA 0.028 4.374 4.350 -0.006 0.000 0.246 198 T C 0.604 175.116 174.700 -0.314 0.000 1.026 198 T CA -0.325 61.672 62.100 -0.172 0.000 1.081 198 T CB 0.211 69.061 68.868 -0.030 0.000 0.970 198 T HN 0.128 nan 8.240 nan 0.000 0.475 199 R N 1.994 122.059 120.500 -0.725 0.000 2.811 199 R HA 0.197 4.533 4.340 -0.006 0.000 0.265 199 R C -2.625 173.422 176.300 -0.422 0.000 1.026 199 R CA -1.026 54.492 56.100 -0.971 0.000 1.142 199 R CB -0.994 28.186 30.300 -1.867 0.000 1.027 199 R HN 0.036 nan 8.270 nan 0.000 0.465 200 P HA 0.027 nan 4.420 nan 0.000 0.268 200 P C -0.985 176.269 177.300 -0.077 0.000 1.208 200 P CA 0.067 63.111 63.100 -0.093 0.000 0.777 200 P CB 0.591 32.289 31.700 -0.003 0.000 0.875 201 A N 2.081 124.882 122.820 -0.032 0.000 2.366 201 A HA 0.568 4.885 4.320 -0.006 0.000 0.272 201 A C 0.179 177.781 177.584 0.029 0.000 1.135 201 A CA 0.144 52.184 52.037 0.005 0.000 0.804 201 A CB -0.217 18.785 19.000 0.003 0.000 1.064 201 A HN 0.583 nan 8.150 nan 0.000 0.499 202 S N 1.699 117.430 115.700 0.052 0.000 2.550 202 S HA 0.462 4.928 4.470 -0.006 0.000 0.270 202 S C 0.267 174.869 174.600 0.005 0.000 1.145 202 S CA -0.826 57.412 58.200 0.063 0.000 0.852 202 S CB 1.454 64.728 63.200 0.124 0.000 1.119 202 S HN 0.514 nan 8.310 nan 0.000 0.465 203 K N -0.120 120.252 120.400 -0.047 0.000 2.148 203 K HA 0.182 4.499 4.320 -0.006 0.000 0.204 203 K C -0.375 175.910 176.600 -0.524 0.000 1.050 203 K CA 1.261 57.362 56.287 -0.310 0.000 0.942 203 K CB -0.252 32.081 32.500 -0.279 0.000 0.724 203 K HN 0.628 nan 8.250 nan 0.000 0.446 204 F N 0.000 119.971 119.950 0.036 0.000 2.286 204 F HA 0.000 4.525 4.527 -0.004 0.000 0.279 204 F CA 0.000 58.040 58.000 0.067 0.000 1.383 204 F CB 0.000 39.035 39.000 0.059 0.000 1.145 204 F HN 0.000 nan 8.300 nan 0.000 0.574