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 3c9w_1_A DATA FIRST_RESID 6 DATA SEQUENCE AAGPEMVRGQ VFDVGPRYTN LSYIGEGAYG MVCSAYDNLN KVRVAIKKIS DATA SEQUENCE PFEHQTYCQR TLREIKILLR FRHENIIGIN DIIRAPTIEQ MKDVYIVQDL DATA SEQUENCE METDLYKLLK TQHLSNDHIC YFLYQILRGL KYIHSANVLH RDLKPSNLLL DATA SEQUENCE NTTCDLKICD FGLARVADPX XXXXXXXXXX XXTRWYRAPE IMLNSKGYTK DATA SEQUENCE SIDIWSVGCI LAEMLSNRPI FPGKHYLDQL NHILGILGSP SQEDLNCIIN DATA SEQUENCE LKARNYLLSL PHKNKVPWNR LFPNADSKAL DLLDKMLTFN PHKRIEVEQA DATA SEQUENCE LAHPYLEQYY DPSDEPIAEA PFKFDMELDD LPKEKLKELI FEETARFQP 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 6 A HA 0.000 nan 4.320 nan 0.000 0.244 6 A C 0.000 177.595 177.584 0.018 0.000 1.274 6 A CA 0.000 52.046 52.037 0.015 0.000 0.836 6 A CB 0.000 19.010 19.000 0.017 0.000 0.831 7 A N 1.565 124.396 122.820 0.017 0.000 5.078 7 A HA 0.160 4.456 4.320 -0.040 0.000 0.342 7 A C 2.091 179.687 177.584 0.021 0.000 1.749 7 A CA 3.244 55.293 52.037 0.019 0.000 0.700 7 A CB -1.864 17.149 19.000 0.021 0.000 1.446 7 A HN 2.864 nan 8.150 nan 0.000 0.395 8 G N -1.950 106.866 108.800 0.026 0.000 3.319 8 G HA2 0.575 4.511 3.960 -0.040 0.000 0.158 8 G HA3 0.575 4.511 3.960 -0.040 0.000 0.158 8 G C -2.948 171.973 174.900 0.034 0.000 1.205 8 G CA 0.359 45.476 45.100 0.029 0.000 1.252 8 G HN 1.057 nan 8.290 nan 0.000 0.668 9 P HA 0.533 nan 4.420 nan 0.000 0.287 9 P C -0.810 176.529 177.300 0.064 0.000 1.294 9 P CA -0.311 62.818 63.100 0.050 0.000 0.776 9 P CB 1.388 33.121 31.700 0.055 0.000 0.889 10 E N 1.903 122.148 120.200 0.074 0.000 2.415 10 E HA 0.201 4.527 4.350 -0.040 0.000 0.262 10 E C 0.017 176.686 176.600 0.114 0.000 1.038 10 E CA 0.492 56.943 56.400 0.085 0.000 0.921 10 E CB 0.292 30.047 29.700 0.091 0.000 0.950 10 E HN 0.344 nan 8.360 nan 0.000 0.438 11 M N 2.308 121.960 119.600 0.087 0.000 2.253 11 M HA 0.320 4.776 4.480 -0.040 0.000 0.314 11 M C -1.469 174.865 176.300 0.056 0.000 1.019 11 M CA -0.768 54.585 55.300 0.090 0.000 0.932 11 M CB 1.814 34.452 32.600 0.063 0.000 1.606 11 M HN 0.221 nan 8.290 nan 0.000 0.430 12 V N 4.600 124.551 119.914 0.061 0.000 2.376 12 V HA 0.407 4.503 4.120 -0.040 0.000 0.287 12 V C 0.185 176.292 176.094 0.022 0.000 1.015 12 V CA -0.674 61.626 62.300 0.000 0.000 0.834 12 V CB 1.409 33.159 31.823 -0.122 0.000 1.001 12 V HN 0.914 nan 8.190 nan 0.000 0.428 13 R N 3.966 124.450 120.500 -0.027 0.000 3.251 13 R HA -0.218 4.098 4.340 -0.040 0.000 0.249 13 R C 1.367 177.662 176.300 -0.008 0.000 0.949 13 R CA 1.300 57.364 56.100 -0.061 0.000 0.645 13 R CB -1.555 28.648 30.300 -0.161 0.000 1.065 13 R HN 1.618 nan 8.270 nan 0.000 0.452 14 G N -1.902 106.906 108.800 0.014 0.000 2.347 14 G HA2 -0.376 3.560 3.960 -0.040 0.000 0.247 14 G HA3 -0.376 3.560 3.960 -0.040 0.000 0.247 14 G C -0.177 174.761 174.900 0.063 0.000 1.037 14 G CA 0.402 45.521 45.100 0.030 0.000 0.622 14 G HN 0.420 nan 8.290 nan 0.000 0.521 15 Q N 1.011 120.865 119.800 0.090 0.000 2.286 15 Q HA 0.551 4.867 4.340 -0.040 0.000 0.257 15 Q C 0.472 176.588 176.000 0.193 0.000 0.941 15 Q CA -0.401 55.485 55.803 0.138 0.000 0.912 15 Q CB 1.916 30.757 28.738 0.173 0.000 1.192 15 Q HN 0.779 nan 8.270 nan 0.000 0.410 16 V N 3.857 123.881 119.914 0.184 0.000 2.529 16 V HA 0.095 4.191 4.120 -0.040 0.000 0.292 16 V C -0.939 175.362 176.094 0.344 0.000 1.028 16 V CA 0.243 62.669 62.300 0.211 0.000 1.074 16 V CB -0.283 31.631 31.823 0.152 0.000 0.958 16 V HN 0.650 nan 8.190 nan 0.000 0.481 17 F N 5.755 125.782 119.950 0.128 0.000 2.564 17 F HA 0.414 4.917 4.527 -0.040 0.000 0.361 17 F C 0.054 175.811 175.800 -0.071 0.000 1.161 17 F CA -1.005 57.072 58.000 0.129 0.000 1.198 17 F CB 0.930 39.979 39.000 0.082 0.000 1.424 17 F HN 0.654 nan 8.300 nan 0.000 0.517 18 D N 3.106 123.407 120.400 -0.165 0.000 2.522 18 D HA 0.196 4.812 4.640 -0.040 0.000 0.218 18 D C 0.213 176.188 176.300 -0.542 0.000 1.149 18 D CA 0.094 53.977 54.000 -0.195 0.000 0.981 18 D CB 0.578 41.384 40.800 0.011 0.000 1.041 18 D HN 0.226 nan 8.370 nan 0.000 0.518 19 V N 1.706 121.395 119.914 -0.374 0.000 2.933 19 V HA 0.633 4.729 4.120 -0.040 0.000 0.374 19 V C 1.119 177.203 176.094 -0.016 0.000 1.321 19 V CA -0.083 62.032 62.300 -0.309 0.000 1.290 19 V CB -0.314 31.351 31.823 -0.264 0.000 1.346 19 V HN 0.517 nan 8.190 nan 0.000 0.560 20 G N 2.847 111.624 108.800 -0.038 0.000 2.649 20 G HA2 -0.229 3.708 3.960 -0.040 0.000 0.281 20 G HA3 -0.229 3.708 3.960 -0.040 0.000 0.281 20 G C -0.828 174.077 174.900 0.009 0.000 1.325 20 G CA 0.307 45.406 45.100 -0.002 0.000 0.916 20 G HN 0.498 nan 8.290 nan 0.000 0.562 21 P HA 0.000 nan 4.420 nan 0.000 0.231 21 P C 1.595 178.854 177.300 -0.068 0.000 1.168 21 P CA 1.158 64.247 63.100 -0.018 0.000 0.779 21 P CB 0.007 31.695 31.700 -0.020 0.000 0.844 22 R N -0.154 120.256 120.500 -0.150 0.000 2.083 22 R HA -0.132 4.185 4.340 -0.040 0.000 0.237 22 R C 0.141 176.140 176.300 -0.502 0.000 1.137 22 R CA 1.330 57.193 56.100 -0.395 0.000 0.951 22 R CB -0.426 29.509 30.300 -0.607 0.000 0.851 22 R HN 0.139 nan 8.270 nan 0.000 0.434 23 Y N 0.497 120.782 120.300 -0.026 0.000 2.328 23 Y HA 0.319 4.846 4.550 -0.039 0.000 0.337 23 Y C 0.156 176.077 175.900 0.036 0.000 0.966 23 Y CA -0.675 57.424 58.100 -0.003 0.000 1.136 23 Y CB 1.929 40.378 38.460 -0.018 0.000 1.170 23 Y HN 0.065 nan 8.280 nan 0.000 0.470 24 T N -1.283 113.394 114.554 0.206 0.000 2.742 24 T HA 0.365 4.691 4.350 -0.040 0.000 0.282 24 T C -0.086 174.710 174.700 0.161 0.000 1.025 24 T CA -1.198 60.995 62.100 0.155 0.000 1.020 24 T CB 1.634 70.572 68.868 0.116 0.000 1.317 24 T HN 0.752 nan 8.240 nan 0.000 0.538 25 N N 0.536 119.296 118.700 0.099 0.000 2.699 25 N HA -0.130 4.586 4.740 -0.040 0.000 0.257 25 N C -0.959 174.587 175.510 0.060 0.000 1.077 25 N CA 0.000 53.090 53.050 0.066 0.000 0.702 25 N CB -0.920 37.602 38.487 0.057 0.000 0.886 25 N HN 0.629 nan 8.380 nan 0.000 0.549 26 L N 1.326 122.571 121.223 0.037 0.000 2.349 26 L HA 0.349 4.665 4.340 -0.040 0.000 0.275 26 L C 0.844 177.691 176.870 -0.038 0.000 1.115 26 L CA -0.055 54.777 54.840 -0.014 0.000 0.820 26 L CB 1.579 43.612 42.059 -0.044 0.000 1.135 26 L HN 0.343 nan 8.230 nan 0.000 0.445 27 S N 2.833 118.494 115.700 -0.065 0.000 2.720 27 S HA 0.253 4.699 4.470 -0.040 0.000 0.278 27 S C -0.838 173.730 174.600 -0.053 0.000 1.172 27 S CA -0.669 57.511 58.200 -0.033 0.000 1.019 27 S CB 0.656 63.851 63.200 -0.008 0.000 1.049 27 S HN 0.424 nan 8.310 nan 0.000 0.483 28 Y N 5.150 125.356 120.300 -0.158 0.000 2.904 28 Y HA 0.147 4.672 4.550 -0.040 0.000 0.336 28 Y C 0.731 176.564 175.900 -0.111 0.000 1.263 28 Y CA 1.057 59.059 58.100 -0.163 0.000 1.547 28 Y CB 0.297 38.681 38.460 -0.126 0.000 1.272 28 Y HN 0.771 nan 8.280 nan 0.000 0.596 29 I N 2.952 123.104 120.570 -0.696 0.000 3.739 29 I HA 0.333 4.479 4.170 -0.040 0.000 0.272 29 I C 1.001 176.723 176.117 -0.658 0.000 1.167 29 I CA 0.460 61.474 61.300 -0.478 0.000 1.386 29 I CB 0.696 38.524 38.000 -0.288 0.000 1.490 29 I HN 0.726 nan 8.210 nan 0.000 0.452 30 G N 0.260 108.506 108.800 -0.923 0.000 2.645 30 G HA2 0.564 4.500 3.960 -0.040 0.000 0.292 30 G HA3 0.564 4.500 3.960 -0.040 0.000 0.292 30 G C -1.516 173.129 174.900 -0.424 0.000 1.415 30 G CA -0.162 44.617 45.100 -0.535 0.000 0.785 30 G HN 0.016 nan 8.290 nan 0.000 0.483 31 E N -0.593 119.527 120.200 -0.134 0.000 2.874 31 E HA 0.381 4.707 4.350 -0.040 0.000 0.320 31 E C 0.171 176.726 176.600 -0.075 0.000 1.141 31 E CA -0.404 55.968 56.400 -0.047 0.000 0.774 31 E CB 0.613 30.387 29.700 0.124 0.000 1.542 31 E HN 0.713 nan 8.360 nan 0.000 0.380 32 G N 2.059 110.772 108.800 -0.145 0.000 3.541 32 G HA2 0.454 4.390 3.960 -0.040 0.000 0.253 32 G HA3 0.454 4.390 3.960 -0.040 0.000 0.253 32 G C 0.750 175.546 174.900 -0.174 0.000 1.017 32 G CA 0.603 45.610 45.100 -0.155 0.000 1.832 32 G HN 0.743 nan 8.290 nan 0.000 0.649 33 A N 0.671 123.428 122.820 -0.104 0.000 4.579 33 A HA -0.246 4.050 4.320 -0.040 0.000 0.260 33 A C 1.375 178.924 177.584 -0.059 0.000 2.314 33 A CA 1.245 53.254 52.037 -0.048 0.000 0.724 33 A CB -1.752 17.264 19.000 0.027 0.000 1.036 33 A HN 1.516 nan 8.150 nan 0.000 0.322 34 Y N 1.002 121.112 120.300 -0.317 0.000 2.546 34 Y HA 0.497 5.026 4.550 -0.036 0.000 0.287 34 Y C 1.076 176.820 175.900 -0.261 0.000 1.158 34 Y CA 0.230 58.126 58.100 -0.340 0.000 1.307 34 Y CB -0.865 37.244 38.460 -0.584 0.000 1.036 34 Y HN 1.276 nan 8.280 nan 0.000 0.532 35 G N 1.724 110.198 108.800 -0.543 0.000 2.605 35 G HA2 0.484 4.420 3.960 -0.040 0.000 0.304 35 G HA3 0.484 4.420 3.960 -0.040 0.000 0.304 35 G C -1.299 173.462 174.900 -0.233 0.000 1.333 35 G CA -0.862 43.961 45.100 -0.462 0.000 0.973 35 G HN 0.254 nan 8.290 nan 0.000 0.507 36 M N 3.502 123.053 119.600 -0.083 0.000 2.233 36 M HA 0.576 5.032 4.480 -0.040 0.000 0.355 36 M C -0.908 175.389 176.300 -0.006 0.000 1.191 36 M CA -0.462 54.828 55.300 -0.017 0.000 1.101 36 M CB 1.406 34.087 32.600 0.135 0.000 1.592 36 M HN 0.162 nan 8.290 nan 0.000 0.461 37 V N 4.879 124.683 119.914 -0.184 0.000 2.398 37 V HA 0.464 4.560 4.120 -0.040 0.000 0.286 37 V C -0.547 175.362 176.094 -0.309 0.000 1.026 37 V CA -0.666 61.534 62.300 -0.167 0.000 0.868 37 V CB 1.092 32.800 31.823 -0.193 0.000 0.982 37 V HN 1.001 nan 8.190 nan 0.000 0.443 38 C N 2.988 122.155 119.300 -0.222 0.000 2.667 38 C HA 0.789 5.225 4.460 -0.040 0.000 0.323 38 C C 0.699 175.605 174.990 -0.141 0.000 1.214 38 C CA -0.679 58.154 59.018 -0.308 0.000 1.721 38 C CB 2.112 29.494 27.740 -0.595 0.000 2.275 38 C HN 0.972 nan 8.230 nan 0.000 0.491 39 S N 1.132 116.765 115.700 -0.111 0.000 2.672 39 S HA 0.913 5.359 4.470 -0.040 0.000 0.276 39 S C -0.466 174.134 174.600 0.001 0.000 1.207 39 S CA -0.089 58.089 58.200 -0.037 0.000 1.002 39 S CB 1.472 64.662 63.200 -0.017 0.000 0.998 39 S HN 1.584 nan 8.310 nan 0.000 0.542 40 A N 0.304 123.162 122.820 0.062 0.000 2.564 40 A HA 0.635 4.931 4.320 -0.040 0.000 0.291 40 A C -2.175 175.544 177.584 0.224 0.000 1.102 40 A CA -0.739 51.379 52.037 0.135 0.000 0.660 40 A CB 0.588 19.673 19.000 0.143 0.000 1.283 40 A HN 0.998 nan 8.150 nan 0.000 0.430 41 Y N 1.286 121.655 120.300 0.114 0.000 2.334 41 Y HA 0.482 5.008 4.550 -0.040 0.000 0.336 41 Y C -0.311 175.669 175.900 0.133 0.000 0.960 41 Y CA -0.873 57.286 58.100 0.098 0.000 1.164 41 Y CB 1.216 39.705 38.460 0.048 0.000 1.155 41 Y HN 0.692 nan 8.280 nan 0.000 0.478 42 D N 4.735 124.950 120.400 -0.309 0.000 2.344 42 D HA 0.018 4.634 4.640 -0.040 0.000 0.253 42 D C 0.304 176.245 176.300 -0.599 0.000 1.255 42 D CA 0.390 54.191 54.000 -0.332 0.000 0.894 42 D CB 0.468 41.198 40.800 -0.115 0.000 1.067 42 D HN 0.674 nan 8.370 nan 0.000 0.492 43 N N 3.414 121.863 118.700 -0.418 0.000 2.494 43 N HA -0.094 4.622 4.740 -0.040 0.000 0.182 43 N C 1.460 176.849 175.510 -0.201 0.000 1.076 43 N CA 0.134 53.043 53.050 -0.234 0.000 0.908 43 N CB 0.518 38.973 38.487 -0.055 0.000 0.967 43 N HN 0.431 nan 8.380 nan 0.000 0.449 44 L N 1.261 122.331 121.223 -0.255 0.000 2.049 44 L HA 0.091 4.407 4.340 -0.040 0.000 0.203 44 L C 1.370 178.158 176.870 -0.136 0.000 1.074 44 L CA 1.507 56.246 54.840 -0.169 0.000 0.749 44 L CB -0.251 41.706 42.059 -0.170 0.000 0.907 44 L HN -0.049 nan 8.230 nan 0.000 0.439 45 N N 0.072 118.674 118.700 -0.163 0.000 2.412 45 N HA -0.071 4.645 4.740 -0.040 0.000 0.184 45 N C 0.539 175.966 175.510 -0.138 0.000 1.101 45 N CA 0.441 53.422 53.050 -0.115 0.000 0.881 45 N CB 0.376 38.816 38.487 -0.077 0.000 0.969 45 N HN 0.176 nan 8.380 nan 0.000 0.459 46 K N -0.670 119.579 120.400 -0.250 0.000 3.341 46 K HA -0.141 4.156 4.320 -0.040 0.000 0.305 46 K C -0.830 175.647 176.600 -0.205 0.000 1.270 46 K CA 0.453 56.614 56.287 -0.211 0.000 0.897 46 K CB -1.618 30.886 32.500 0.006 0.000 1.264 46 K HN 0.014 nan 8.250 nan 0.000 0.468 47 V N -0.266 119.461 119.914 -0.311 0.000 3.193 47 V HA 0.545 4.641 4.120 -0.040 0.000 0.320 47 V C 0.798 176.784 176.094 -0.181 0.000 1.112 47 V CA -0.898 61.326 62.300 -0.126 0.000 1.026 47 V CB 1.742 33.535 31.823 -0.051 0.000 1.128 47 V HN 0.131 nan 8.190 nan 0.000 0.452 48 R N 0.456 120.996 120.500 0.066 0.000 2.407 48 R HA 0.745 5.061 4.340 -0.040 0.000 0.303 48 R C -1.011 175.325 176.300 0.059 0.000 0.981 48 R CA -0.341 55.836 56.100 0.129 0.000 0.905 48 R CB 1.886 32.298 30.300 0.187 0.000 1.099 48 R HN 0.731 nan 8.270 nan 0.000 0.459 49 V N -1.011 118.937 119.914 0.057 0.000 3.074 49 V HA 0.859 4.955 4.120 -0.040 0.000 0.314 49 V C -0.453 175.636 176.094 -0.008 0.000 1.117 49 V CA -1.277 61.033 62.300 0.016 0.000 1.014 49 V CB 1.855 33.682 31.823 0.006 0.000 1.057 49 V HN 0.823 nan 8.190 nan 0.000 0.438 50 A N 2.218 125.016 122.820 -0.036 0.000 2.306 50 A HA 0.901 5.197 4.320 -0.040 0.000 0.314 50 A C -0.495 177.049 177.584 -0.068 0.000 1.164 50 A CA -0.646 51.362 52.037 -0.047 0.000 0.822 50 A CB 0.383 19.353 19.000 -0.051 0.000 1.130 50 A HN 0.873 nan 8.150 nan 0.000 0.496 51 I N 1.765 122.324 120.570 -0.018 0.000 2.499 51 I HA 0.339 4.485 4.170 -0.040 0.000 0.288 51 I C -0.136 176.069 176.117 0.147 0.000 1.048 51 I CA -0.481 60.833 61.300 0.023 0.000 1.062 51 I CB 2.057 40.100 38.000 0.073 0.000 1.238 51 I HN 0.617 nan 8.210 nan 0.000 0.426 52 K N 6.702 127.120 120.400 0.030 0.000 2.265 52 K HA 0.342 4.638 4.320 -0.040 0.000 0.267 52 K C -0.687 175.866 176.600 -0.078 0.000 0.994 52 K CA -0.666 55.617 56.287 -0.008 0.000 0.860 52 K CB 1.421 33.857 32.500 -0.106 0.000 1.099 52 K HN 0.512 nan 8.250 nan 0.000 0.448 53 K N 6.738 127.094 120.400 -0.073 0.000 2.227 53 K HA 0.268 4.564 4.320 -0.040 0.000 0.280 53 K C -0.373 176.010 176.600 -0.363 0.000 1.041 53 K CA -0.538 55.523 56.287 -0.377 0.000 0.905 53 K CB 0.578 32.857 32.500 -0.368 0.000 1.068 53 K HN 0.689 nan 8.250 nan 0.000 0.470 54 I N 0.494 120.800 120.570 -0.440 0.000 2.608 54 I HA 0.404 4.550 4.170 -0.040 0.000 0.295 54 I C -1.052 174.864 176.117 -0.335 0.000 1.049 54 I CA -0.577 60.505 61.300 -0.364 0.000 1.063 54 I CB 2.448 40.252 38.000 -0.327 0.000 1.248 54 I HN 0.377 nan 8.210 nan 0.000 0.424 55 S N 5.984 121.572 115.700 -0.186 0.000 2.158 55 S HA 0.399 4.845 4.470 -0.040 0.000 0.160 55 S C -2.076 172.367 174.600 -0.262 0.000 1.693 55 S CA -0.774 57.273 58.200 -0.255 0.000 1.251 55 S CB 0.586 63.711 63.200 -0.125 0.000 1.153 55 S HN 0.699 nan 8.310 nan 0.000 0.439 56 P HA 0.222 nan 4.420 nan 0.000 0.257 56 P C 0.480 177.706 177.300 -0.123 0.000 1.241 56 P CA 0.021 62.922 63.100 -0.331 0.000 0.816 56 P CB -0.136 31.404 31.700 -0.265 0.000 1.150 57 F N 0.938 120.931 119.950 0.073 0.000 2.771 57 F HA 0.042 4.544 4.527 -0.042 0.000 0.299 57 F C 1.787 177.639 175.800 0.087 0.000 1.177 57 F CA 0.572 58.614 58.000 0.071 0.000 1.450 57 F CB -0.592 38.436 39.000 0.047 0.000 1.114 57 F HN -0.040 nan 8.300 nan 0.000 0.587 58 E N -1.214 119.163 120.200 0.296 0.000 2.526 58 E HA 0.116 4.442 4.350 -0.040 0.000 0.208 58 E C -0.124 176.620 176.600 0.239 0.000 0.997 58 E CA 0.234 56.798 56.400 0.274 0.000 0.961 58 E CB 0.162 30.041 29.700 0.298 0.000 1.030 58 E HN 0.426 nan 8.360 nan 0.000 0.483 59 H N 0.750 119.803 119.070 -0.028 0.000 2.906 59 H HA 0.178 4.710 4.556 -0.041 0.000 0.324 59 H C 0.690 175.940 175.328 -0.130 0.000 0.973 59 H CA -0.268 55.675 56.048 -0.176 0.000 1.321 59 H CB 1.947 31.419 29.762 -0.485 0.000 1.535 59 H HN -0.021 nan 8.280 nan 0.000 0.518 60 Q N 1.956 121.737 119.800 -0.032 0.000 2.118 60 Q HA -0.185 4.132 4.340 -0.040 0.000 0.211 60 Q C 1.020 177.001 176.000 -0.031 0.000 0.998 60 Q CA 2.603 58.394 55.803 -0.021 0.000 0.872 60 Q CB 0.220 28.929 28.738 -0.050 0.000 0.925 60 Q HN 0.641 nan 8.270 nan 0.000 0.414 61 T N -0.068 114.421 114.554 -0.109 0.000 2.708 61 T HA -0.160 4.166 4.350 -0.040 0.000 0.266 61 T C 1.416 176.104 174.700 -0.021 0.000 1.037 61 T CA 1.454 63.490 62.100 -0.108 0.000 1.146 61 T CB -0.439 68.310 68.868 -0.198 0.000 0.865 61 T HN 0.351 nan 8.240 nan 0.000 0.435 62 Y N 0.766 120.985 120.300 -0.135 0.000 2.274 62 Y HA -0.072 4.461 4.550 -0.029 0.000 0.290 62 Y C 2.871 178.695 175.900 -0.126 0.000 1.145 62 Y CA -0.803 57.121 58.100 -0.294 0.000 1.203 62 Y CB -1.448 36.592 38.460 -0.699 0.000 0.984 62 Y HN 0.298 nan 8.280 nan 0.000 0.533 63 C N -0.595 118.767 119.300 0.103 0.000 2.457 63 C HA -0.166 4.270 4.460 -0.040 0.000 0.278 63 C C 2.682 177.736 174.990 0.106 0.000 1.309 63 C CA 0.765 59.856 59.018 0.122 0.000 1.735 63 C CB -0.984 26.854 27.740 0.164 0.000 1.992 63 C HN 0.559 nan 8.230 nan 0.000 0.493 64 Q N 0.180 120.023 119.800 0.071 0.000 2.119 64 Q HA -0.115 4.201 4.340 -0.040 0.000 0.201 64 Q C 2.491 178.514 176.000 0.039 0.000 0.972 64 Q CA 1.131 56.960 55.803 0.043 0.000 0.847 64 Q CB -0.088 28.655 28.738 0.007 0.000 0.903 64 Q HN 0.640 nan 8.270 nan 0.000 0.433 65 R N -0.343 120.195 120.500 0.064 0.000 2.090 65 R HA -0.033 4.283 4.340 -0.040 0.000 0.228 65 R C 2.143 178.488 176.300 0.076 0.000 1.110 65 R CA 1.425 57.566 56.100 0.069 0.000 0.973 65 R CB -0.777 29.600 30.300 0.128 0.000 0.869 65 R HN 0.228 nan 8.270 nan 0.000 0.440 66 T N 2.555 117.166 114.554 0.096 0.000 2.737 66 T HA -0.041 4.285 4.350 -0.040 0.000 0.265 66 T C 1.946 176.698 174.700 0.087 0.000 1.038 66 T CA 0.683 62.830 62.100 0.079 0.000 1.144 66 T CB -0.163 68.745 68.868 0.067 0.000 0.866 66 T HN 0.106 nan 8.240 nan 0.000 0.434 67 L N 0.446 121.734 121.223 0.110 0.000 2.017 67 L HA -0.104 4.212 4.340 -0.040 0.000 0.208 67 L C 2.853 179.807 176.870 0.141 0.000 1.073 67 L CA 1.587 56.509 54.840 0.137 0.000 0.745 67 L CB -0.297 41.853 42.059 0.152 0.000 0.894 67 L HN 0.188 nan 8.230 nan 0.000 0.432 68 R N 0.039 120.597 120.500 0.096 0.000 2.082 68 R HA -0.278 4.038 4.340 -0.040 0.000 0.234 68 R C 2.240 178.576 176.300 0.060 0.000 1.136 68 R CA 2.181 58.322 56.100 0.068 0.000 0.935 68 R CB -0.270 29.998 30.300 -0.053 0.000 0.842 68 R HN 0.415 nan 8.270 nan 0.000 0.430 69 E N 0.156 120.378 120.200 0.037 0.000 2.070 69 E HA -0.239 4.087 4.350 -0.040 0.000 0.197 69 E C 1.855 178.445 176.600 -0.016 0.000 1.004 69 E CA 1.950 58.362 56.400 0.020 0.000 0.805 69 E CB -0.173 29.549 29.700 0.037 0.000 0.744 69 E HN 0.426 nan 8.360 nan 0.000 0.451 70 I N 0.419 121.005 120.570 0.027 0.000 2.163 70 I HA -0.241 3.905 4.170 -0.040 0.000 0.240 70 I C 2.654 178.798 176.117 0.045 0.000 1.081 70 I CA 1.206 62.527 61.300 0.036 0.000 1.353 70 I CB -0.239 37.803 38.000 0.071 0.000 1.054 70 I HN 0.073 nan 8.210 nan 0.000 0.407 71 K N 0.793 121.248 120.400 0.092 0.000 2.044 71 K HA -0.194 4.102 4.320 -0.040 0.000 0.210 71 K C 2.085 178.732 176.600 0.077 0.000 1.049 71 K CA 1.704 58.065 56.287 0.124 0.000 0.927 71 K CB -0.201 32.446 32.500 0.245 0.000 0.713 71 K HN 0.232 nan 8.250 nan 0.000 0.443 72 I N 0.414 120.961 120.570 -0.039 0.000 2.142 72 I HA -0.281 3.865 4.170 -0.040 0.000 0.240 72 I C 1.938 177.705 176.117 -0.584 0.000 1.078 72 I CA 0.849 61.901 61.300 -0.414 0.000 1.343 72 I CB -0.101 37.521 38.000 -0.628 0.000 1.046 72 I HN 0.099 nan 8.210 nan 0.000 0.405 73 L N 0.022 121.002 121.223 -0.406 0.000 2.217 73 L HA -0.087 4.229 4.340 -0.040 0.000 0.211 73 L C 2.206 179.039 176.870 -0.063 0.000 1.107 73 L CA 1.541 56.198 54.840 -0.306 0.000 0.783 73 L CB -0.731 41.186 42.059 -0.236 0.000 0.919 73 L HN 0.208 nan 8.230 nan 0.000 0.442 74 L N -1.361 119.863 121.223 0.002 0.000 2.201 74 L HA -0.187 4.129 4.340 -0.040 0.000 0.212 74 L C 2.425 179.357 176.870 0.103 0.000 1.105 74 L CA 1.025 55.918 54.840 0.088 0.000 0.775 74 L CB -0.328 41.792 42.059 0.102 0.000 0.913 74 L HN 0.225 nan 8.230 nan 0.000 0.440 75 R N -1.446 119.124 120.500 0.117 0.000 2.223 75 R HA 0.077 4.393 4.340 -0.040 0.000 0.198 75 R C 0.062 176.640 176.300 0.464 0.000 0.984 75 R CA -0.109 56.131 56.100 0.234 0.000 1.018 75 R CB 0.270 30.742 30.300 0.287 0.000 0.945 75 R HN -0.010 nan 8.270 nan 0.000 0.479 76 F N 1.335 121.395 119.950 0.184 0.000 2.443 76 F HA 0.293 4.796 4.527 -0.039 0.000 0.353 76 F C 0.505 176.377 175.800 0.119 0.000 1.101 76 F CA -0.722 57.420 58.000 0.236 0.000 1.226 76 F CB 0.723 39.796 39.000 0.123 0.000 1.140 76 F HN -0.189 nan 8.300 nan 0.000 0.557 77 R N 2.775 123.410 120.500 0.226 0.000 2.507 77 R HA 0.423 4.739 4.340 -0.040 0.000 0.298 77 R C -1.953 174.189 176.300 -0.263 0.000 1.087 77 R CA -0.556 55.550 56.100 0.011 0.000 0.917 77 R CB 0.857 31.182 30.300 0.042 0.000 1.173 77 R HN 0.886 nan 8.270 nan 0.000 0.472 78 H N 0.977 119.827 119.070 -0.367 0.000 3.112 78 H HA 0.140 4.672 4.556 -0.039 0.000 0.347 78 H C -0.125 175.063 175.328 -0.233 0.000 1.188 78 H CA -0.481 55.282 56.048 -0.476 0.000 1.240 78 H CB 1.770 31.006 29.762 -0.877 0.000 1.920 78 H HN 0.617 nan 8.280 nan 0.000 0.535 79 E N 2.003 121.979 120.200 -0.373 0.000 2.204 79 E HA -0.147 4.179 4.350 -0.040 0.000 0.195 79 E C 0.216 176.827 176.600 0.019 0.000 0.990 79 E CA 1.209 57.519 56.400 -0.151 0.000 0.821 79 E CB 0.050 29.629 29.700 -0.200 0.000 0.750 79 E HN 0.537 nan 8.360 nan 0.000 0.477 80 N N 0.165 119.019 118.700 0.256 0.000 2.276 80 N HA 0.204 4.920 4.740 -0.040 0.000 0.212 80 N C -0.685 174.888 175.510 0.105 0.000 1.127 80 N CA 0.026 53.161 53.050 0.143 0.000 0.834 80 N CB 0.633 39.177 38.487 0.095 0.000 1.014 80 N HN -0.002 nan 8.380 nan 0.000 0.491 81 I N 0.795 121.444 120.570 0.131 0.000 2.478 81 I HA 0.241 4.387 4.170 -0.040 0.000 0.287 81 I C -0.593 175.590 176.117 0.111 0.000 1.042 81 I CA -1.143 60.252 61.300 0.158 0.000 1.067 81 I CB 1.927 40.032 38.000 0.175 0.000 1.233 81 I HN -0.057 nan 8.210 nan 0.000 0.431 82 I N 5.526 126.169 120.570 0.123 0.000 2.821 82 I HA 0.137 4.283 4.170 -0.040 0.000 0.294 82 I C 0.891 177.035 176.117 0.043 0.000 1.210 82 I CA 0.978 62.320 61.300 0.071 0.000 1.430 82 I CB 0.186 38.231 38.000 0.076 0.000 1.356 82 I HN 0.644 nan 8.210 nan 0.000 0.563 83 G N 7.292 116.108 108.800 0.026 0.000 2.511 83 G HA2 0.580 4.516 3.960 -0.040 0.000 0.316 83 G HA3 0.580 4.516 3.960 -0.040 0.000 0.316 83 G C -0.612 174.290 174.900 0.004 0.000 1.210 83 G CA -0.808 44.305 45.100 0.022 0.000 0.969 83 G HN 0.607 nan 8.290 nan 0.000 0.492 84 I N 1.522 122.100 120.570 0.012 0.000 2.312 84 I HA 0.125 4.271 4.170 -0.040 0.000 0.290 84 I C 0.325 176.436 176.117 -0.010 0.000 1.008 84 I CA -0.765 60.518 61.300 -0.028 0.000 1.226 84 I CB 1.722 39.698 38.000 -0.040 0.000 1.371 84 I HN 0.381 nan 8.210 nan 0.000 0.468 85 N N 3.513 122.174 118.700 -0.064 0.000 2.270 85 N HA -0.049 4.667 4.740 -0.040 0.000 0.181 85 N C 0.012 175.442 175.510 -0.134 0.000 1.016 85 N CA 0.958 53.993 53.050 -0.025 0.000 0.870 85 N CB -0.030 38.448 38.487 -0.015 0.000 0.979 85 N HN 0.621 nan 8.380 nan 0.000 0.431 86 D N -1.394 118.706 120.400 -0.499 0.000 2.720 86 D HA 0.342 4.958 4.640 -0.040 0.000 0.239 86 D C -1.672 174.110 176.300 -0.864 0.000 1.218 86 D CA -0.495 52.956 54.000 -0.915 0.000 0.748 86 D CB 1.108 41.769 40.800 -0.232 0.000 1.387 86 D HN -0.154 nan 8.370 nan 0.000 0.438 87 I N 2.511 122.511 120.570 -0.950 0.000 2.498 87 I HA 0.475 4.621 4.170 -0.040 0.000 0.290 87 I C -0.284 175.756 176.117 -0.130 0.000 1.032 87 I CA -0.827 60.247 61.300 -0.376 0.000 1.073 87 I CB 1.915 39.785 38.000 -0.216 0.000 1.251 87 I HN 0.276 nan 8.210 nan 0.000 0.426 88 I N 6.353 126.912 120.570 -0.018 0.000 2.377 88 I HA 0.592 4.738 4.170 -0.040 0.000 0.293 88 I C -0.302 175.919 176.117 0.174 0.000 0.987 88 I CA -0.514 60.837 61.300 0.085 0.000 1.185 88 I CB 1.501 39.535 38.000 0.057 0.000 1.341 88 I HN 0.671 nan 8.210 nan 0.000 0.455 89 R N 4.540 125.129 120.500 0.149 0.000 2.709 89 R HA 0.740 5.056 4.340 -0.040 0.000 0.270 89 R C -1.394 175.002 176.300 0.159 0.000 1.038 89 R CA -0.860 55.345 56.100 0.176 0.000 0.872 89 R CB 0.749 31.151 30.300 0.171 0.000 1.259 89 R HN 0.570 nan 8.270 nan 0.000 0.473 90 A N 1.936 124.870 122.820 0.190 0.000 2.531 90 A HA 0.317 4.614 4.320 -0.040 0.000 0.236 90 A C -1.573 176.147 177.584 0.227 0.000 1.062 90 A CA -1.033 51.109 52.037 0.176 0.000 0.760 90 A CB -0.326 18.767 19.000 0.156 0.000 0.995 90 A HN 0.729 nan 8.150 nan 0.000 0.501 91 P HA -0.049 nan 4.420 nan 0.000 0.221 91 P C 0.465 177.971 177.300 0.343 0.000 1.145 91 P CA 1.827 65.044 63.100 0.195 0.000 0.795 91 P CB -0.074 31.698 31.700 0.119 0.000 0.775 92 T N -4.064 110.640 114.554 0.251 0.000 2.841 92 T HA 0.378 4.704 4.350 -0.040 0.000 0.283 92 T C 0.868 175.486 174.700 -0.136 0.000 1.000 92 T CA -0.888 61.260 62.100 0.080 0.000 0.977 92 T CB 1.404 70.269 68.868 -0.005 0.000 0.979 92 T HN -0.119 nan 8.240 nan 0.000 0.446 93 I N 0.896 121.010 120.570 -0.761 0.000 2.315 93 I HA -0.204 3.942 4.170 -0.040 0.000 0.251 93 I C 2.039 177.916 176.117 -0.399 0.000 1.125 93 I CA 1.755 62.536 61.300 -0.866 0.000 1.392 93 I CB 0.026 37.323 38.000 -1.172 0.000 1.065 93 I HN 0.752 nan 8.210 nan 0.000 0.424 94 E N 0.725 120.761 120.200 -0.275 0.000 2.038 94 E HA -0.284 4.042 4.350 -0.040 0.000 0.195 94 E C 2.151 178.695 176.600 -0.094 0.000 1.000 94 E CA 1.637 57.943 56.400 -0.157 0.000 0.803 94 E CB -0.223 29.412 29.700 -0.108 0.000 0.750 94 E HN 0.611 nan 8.360 nan 0.000 0.448 95 Q N -0.589 119.180 119.800 -0.052 0.000 2.451 95 Q HA 0.088 4.404 4.340 -0.040 0.000 0.206 95 Q C 0.374 176.400 176.000 0.043 0.000 0.947 95 Q CA -0.062 55.747 55.803 0.010 0.000 0.937 95 Q CB 0.106 28.866 28.738 0.038 0.000 1.025 95 Q HN 0.294 nan 8.270 nan 0.000 0.511 96 M N 1.568 121.174 119.600 0.010 0.000 2.455 96 M HA 0.009 4.465 4.480 -0.040 0.000 0.331 96 M C 0.085 176.421 176.300 0.061 0.000 1.481 96 M CA 0.547 55.887 55.300 0.067 0.000 1.362 96 M CB 0.135 32.777 32.600 0.070 0.000 1.564 96 M HN -0.053 nan 8.290 nan 0.000 0.458 97 K N 2.128 122.663 120.400 0.225 0.000 2.350 97 K HA 0.206 4.503 4.320 -0.040 0.000 0.196 97 K C -0.276 176.556 176.600 0.387 0.000 1.084 97 K CA 0.271 56.759 56.287 0.336 0.000 0.967 97 K CB 0.782 33.383 32.500 0.168 0.000 0.950 97 K HN 0.606 nan 8.250 nan 0.000 0.512 98 D N 0.551 121.078 120.400 0.211 0.000 2.527 98 D HA 0.335 4.951 4.640 -0.040 0.000 0.233 98 D C -1.198 175.016 176.300 -0.142 0.000 1.063 98 D CA -0.442 53.497 54.000 -0.101 0.000 0.880 98 D CB 3.260 43.878 40.800 -0.304 0.000 1.457 98 D HN -0.297 nan 8.370 nan 0.000 0.475 99 V N 2.219 121.909 119.914 -0.373 0.000 2.577 99 V HA 0.295 4.391 4.120 -0.040 0.000 0.303 99 V C -1.318 174.491 176.094 -0.476 0.000 1.042 99 V CA -0.712 61.433 62.300 -0.258 0.000 0.872 99 V CB 1.375 33.148 31.823 -0.083 0.000 0.998 99 V HN 0.402 nan 8.190 nan 0.000 0.423 100 Y N 4.845 125.036 120.300 -0.181 0.000 2.342 100 Y HA 0.625 5.153 4.550 -0.038 0.000 0.338 100 Y C 0.190 175.945 175.900 -0.241 0.000 0.965 100 Y CA -0.740 57.198 58.100 -0.271 0.000 1.159 100 Y CB 1.219 39.460 38.460 -0.365 0.000 1.157 100 Y HN 0.440 nan 8.280 nan 0.000 0.486 101 I N 4.440 124.945 120.570 -0.109 0.000 2.315 101 I HA 0.315 4.461 4.170 -0.040 0.000 0.291 101 I C -0.572 175.445 176.117 -0.167 0.000 1.006 101 I CA -0.831 60.381 61.300 -0.148 0.000 1.265 101 I CB 0.931 38.855 38.000 -0.127 0.000 1.387 101 I HN 0.279 nan 8.210 nan 0.000 0.475 102 V N 6.739 126.514 119.914 -0.233 0.000 2.439 102 V HA 0.409 4.505 4.120 -0.040 0.000 0.282 102 V C -0.046 175.953 176.094 -0.159 0.000 1.039 102 V CA -0.357 61.794 62.300 -0.250 0.000 0.913 102 V CB 1.340 32.946 31.823 -0.362 0.000 0.983 102 V HN 0.763 nan 8.190 nan 0.000 0.460 103 Q N 1.389 121.123 119.800 -0.110 0.000 2.553 103 Q HA 0.382 4.698 4.340 -0.040 0.000 0.293 103 Q C -1.425 174.551 176.000 -0.040 0.000 1.038 103 Q CA -1.071 54.695 55.803 -0.062 0.000 0.777 103 Q CB 1.858 30.567 28.738 -0.049 0.000 1.487 103 Q HN 0.657 nan 8.270 nan 0.000 0.426 104 D N 1.401 121.789 120.400 -0.019 0.000 2.488 104 D HA -0.001 4.615 4.640 -0.040 0.000 0.238 104 D C -0.481 175.812 176.300 -0.012 0.000 1.138 104 D CA 0.187 54.182 54.000 -0.008 0.000 0.873 104 D CB 0.642 41.441 40.800 -0.001 0.000 1.183 104 D HN 0.186 nan 8.370 nan 0.000 0.458 105 L N 3.913 125.133 121.223 -0.004 0.000 2.418 105 L HA 0.075 4.391 4.340 -0.040 0.000 0.274 105 L C -0.109 176.760 176.870 -0.002 0.000 1.135 105 L CA 0.245 55.083 54.840 -0.004 0.000 0.870 105 L CB 0.309 42.374 42.059 0.011 0.000 1.154 105 L HN 0.249 nan 8.230 nan 0.000 0.462 106 M N 3.388 122.980 119.600 -0.012 0.000 2.649 106 M HA 0.346 4.802 4.480 -0.040 0.000 0.294 106 M C 0.867 177.161 176.300 -0.010 0.000 1.206 106 M CA -0.413 54.880 55.300 -0.012 0.000 0.928 106 M CB 1.255 33.840 32.600 -0.025 0.000 1.571 106 M HN 0.498 nan 8.290 nan 0.000 0.501 107 E N -0.133 120.064 120.200 -0.005 0.000 2.290 107 E HA 0.141 4.467 4.350 -0.040 0.000 0.197 107 E C 0.587 177.186 176.600 -0.002 0.000 0.948 107 E CA 0.534 56.936 56.400 0.003 0.000 0.895 107 E CB 0.811 30.522 29.700 0.018 0.000 0.865 107 E HN 0.744 nan 8.360 nan 0.000 0.486 108 T N 0.232 114.778 114.554 -0.014 0.000 2.661 108 T HA 0.326 4.652 4.350 -0.040 0.000 0.305 108 T C -2.119 172.556 174.700 -0.042 0.000 1.441 108 T CA -0.535 61.556 62.100 -0.016 0.000 0.999 108 T CB 1.472 70.340 68.868 0.000 0.000 1.650 108 T HN 0.086 nan 8.240 nan 0.000 0.489 109 D N -0.020 120.359 120.400 -0.036 0.000 2.523 109 D HA 0.430 5.046 4.640 -0.040 0.000 0.236 109 D C 1.193 177.453 176.300 -0.067 0.000 1.094 109 D CA -0.919 53.043 54.000 -0.064 0.000 0.942 109 D CB 0.677 41.452 40.800 -0.041 0.000 1.447 109 D HN 0.431 nan 8.370 nan 0.000 0.479 110 L N 0.365 121.511 121.223 -0.128 0.000 2.079 110 L HA -0.187 4.129 4.340 -0.040 0.000 0.210 110 L C 1.746 178.607 176.870 -0.014 0.000 1.081 110 L CA 1.475 56.231 54.840 -0.140 0.000 0.752 110 L CB -0.345 41.595 42.059 -0.198 0.000 0.896 110 L HN 0.634 nan 8.230 nan 0.000 0.433 111 Y N 0.909 121.157 120.300 -0.086 0.000 2.089 111 Y HA -0.368 4.159 4.550 -0.039 0.000 0.282 111 Y C 2.678 178.570 175.900 -0.014 0.000 1.139 111 Y CA 2.285 60.366 58.100 -0.032 0.000 1.123 111 Y CB -0.215 38.227 38.460 -0.029 0.000 0.980 111 Y HN -0.020 nan 8.280 nan 0.000 0.493 112 K N 0.269 120.762 120.400 0.155 0.000 2.044 112 K HA -0.205 4.091 4.320 -0.040 0.000 0.210 112 K C 2.153 178.731 176.600 -0.037 0.000 1.049 112 K CA 1.699 58.016 56.287 0.050 0.000 0.927 112 K CB -0.716 31.835 32.500 0.085 0.000 0.713 112 K HN 0.438 nan 8.250 nan 0.000 0.443 113 L N 0.708 121.919 121.223 -0.021 0.000 2.141 113 L HA -0.118 4.198 4.340 -0.040 0.000 0.209 113 L C 1.715 178.571 176.870 -0.024 0.000 1.094 113 L CA 1.667 56.503 54.840 -0.007 0.000 0.763 113 L CB -0.470 41.593 42.059 0.007 0.000 0.908 113 L HN 0.334 nan 8.230 nan 0.000 0.437 114 L N 0.096 121.282 121.223 -0.062 0.000 2.395 114 L HA -0.137 4.179 4.340 -0.040 0.000 0.218 114 L C 2.213 179.004 176.870 -0.132 0.000 1.130 114 L CA 0.689 55.483 54.840 -0.077 0.000 0.826 114 L CB -0.205 41.814 42.059 -0.067 0.000 0.941 114 L HN 0.356 nan 8.230 nan 0.000 0.451 115 K N -0.911 119.382 120.400 -0.179 0.000 2.444 115 K HA 0.073 4.369 4.320 -0.040 0.000 0.193 115 K C 1.160 177.696 176.600 -0.107 0.000 1.024 115 K CA 0.939 57.125 56.287 -0.169 0.000 1.077 115 K CB 0.039 32.399 32.500 -0.232 0.000 0.833 115 K HN 0.248 nan 8.250 nan 0.000 0.517 116 T N -3.400 111.103 114.554 -0.084 0.000 2.993 116 T HA 0.132 4.458 4.350 -0.040 0.000 0.260 116 T C 0.389 175.054 174.700 -0.058 0.000 0.939 116 T CA -0.386 61.680 62.100 -0.057 0.000 0.886 116 T CB 0.342 69.194 68.868 -0.026 0.000 1.209 116 T HN 0.038 nan 8.240 nan 0.000 0.518 117 Q N 0.497 120.255 119.800 -0.070 0.000 2.359 117 Q HA 0.389 4.705 4.340 -0.040 0.000 0.274 117 Q C -1.565 174.382 176.000 -0.089 0.000 1.074 117 Q CA -0.734 55.043 55.803 -0.044 0.000 0.810 117 Q CB 2.136 30.884 28.738 0.016 0.000 1.342 117 Q HN 0.482 nan 8.270 nan 0.000 0.427 118 H N 1.212 120.274 119.070 -0.013 0.000 2.803 118 H HA 0.206 4.738 4.556 -0.040 0.000 0.330 118 H C -0.478 174.825 175.328 -0.041 0.000 1.057 118 H CA 0.194 56.232 56.048 -0.017 0.000 1.458 118 H CB 0.526 30.274 29.762 -0.024 0.000 1.470 118 H HN 0.225 nan 8.280 nan 0.000 0.560 119 L N 3.327 124.607 121.223 0.094 0.000 2.276 119 L HA 0.200 4.516 4.340 -0.040 0.000 0.286 119 L C 0.574 177.442 176.870 -0.003 0.000 1.061 119 L CA -0.743 54.111 54.840 0.022 0.000 0.807 119 L CB 0.998 43.116 42.059 0.099 0.000 1.177 119 L HN 0.706 nan 8.230 nan 0.000 0.429 120 S N 1.814 117.441 115.700 -0.121 0.000 2.589 120 S HA -0.036 4.410 4.470 -0.040 0.000 0.265 120 S C 1.002 175.642 174.600 0.066 0.000 1.342 120 S CA -0.361 57.819 58.200 -0.034 0.000 1.005 120 S CB 0.827 63.994 63.200 -0.056 0.000 0.909 120 S HN 0.788 nan 8.310 nan 0.000 0.555 121 N N 0.734 119.484 118.700 0.084 0.000 2.223 121 N HA -0.179 4.537 4.740 -0.040 0.000 0.185 121 N C 0.591 176.188 175.510 0.145 0.000 1.016 121 N CA 1.499 54.626 53.050 0.128 0.000 0.863 121 N CB -0.346 38.215 38.487 0.124 0.000 0.983 121 N HN 0.654 nan 8.380 nan 0.000 0.429 122 D N -0.072 120.410 120.400 0.136 0.000 2.144 122 D HA -0.127 4.489 4.640 -0.040 0.000 0.199 122 D C 1.571 177.918 176.300 0.078 0.000 0.984 122 D CA 1.171 55.244 54.000 0.121 0.000 0.834 122 D CB -0.415 40.448 40.800 0.105 0.000 0.955 122 D HN 0.466 nan 8.370 nan 0.000 0.465 123 H N 0.236 119.235 119.070 -0.119 0.000 2.307 123 H HA 0.107 4.639 4.556 -0.040 0.000 0.303 123 H C 2.287 177.358 175.328 -0.428 0.000 1.073 123 H CA 0.600 56.414 56.048 -0.389 0.000 1.338 123 H CB -0.380 29.126 29.762 -0.427 0.000 1.389 123 H HN 0.078 nan 8.280 nan 0.000 0.503 124 I N -0.471 120.099 120.570 -0.001 0.000 2.194 124 I HA -0.390 3.756 4.170 -0.040 0.000 0.246 124 I C 2.622 178.833 176.117 0.157 0.000 1.093 124 I CA 1.216 62.582 61.300 0.110 0.000 1.355 124 I CB -0.290 37.802 38.000 0.154 0.000 1.046 124 I HN 0.402 nan 8.210 nan 0.000 0.413 125 C N -0.077 119.307 119.300 0.139 0.000 2.453 125 C HA -0.227 4.209 4.460 -0.040 0.000 0.277 125 C C 2.870 177.922 174.990 0.102 0.000 1.262 125 C CA 0.664 59.711 59.018 0.049 0.000 1.718 125 C CB -0.883 26.819 27.740 -0.064 0.000 2.031 125 C HN 0.571 nan 8.230 nan 0.000 0.480 126 Y N 0.663 120.840 120.300 -0.205 0.000 2.200 126 Y HA -0.007 4.520 4.550 -0.039 0.000 0.290 126 Y C 2.017 177.848 175.900 -0.114 0.000 1.137 126 Y CA 1.534 59.328 58.100 -0.509 0.000 1.163 126 Y CB -0.943 37.111 38.460 -0.676 0.000 0.988 126 Y HN 0.325 nan 8.280 nan 0.000 0.518 127 F N -0.584 119.285 119.950 -0.135 0.000 2.075 127 F HA -0.199 4.304 4.527 -0.039 0.000 0.297 127 F C 2.359 178.087 175.800 -0.120 0.000 1.113 127 F CA 1.047 58.941 58.000 -0.177 0.000 1.218 127 F CB -1.638 37.321 39.000 -0.068 0.000 0.984 127 F HN 0.130 nan 8.300 nan 0.000 0.472 128 L N -0.270 121.059 121.223 0.178 0.000 1.990 128 L HA -0.291 4.025 4.340 -0.040 0.000 0.213 128 L C 2.375 179.298 176.870 0.088 0.000 1.072 128 L CA 1.858 56.770 54.840 0.120 0.000 0.755 128 L CB -1.539 40.635 42.059 0.192 0.000 0.889 128 L HN 0.254 nan 8.230 nan 0.000 0.432 129 Y N 0.405 120.705 120.300 -0.001 0.000 2.069 129 Y HA -0.347 4.179 4.550 -0.039 0.000 0.278 129 Y C 2.624 178.504 175.900 -0.033 0.000 1.175 129 Y CA 2.494 60.600 58.100 0.009 0.000 1.134 129 Y CB -0.545 37.916 38.460 0.002 0.000 0.965 129 Y HN 0.430 nan 8.280 nan 0.000 0.498 130 Q N -0.336 119.313 119.800 -0.251 0.000 2.167 130 Q HA -0.145 4.171 4.340 -0.040 0.000 0.202 130 Q C 2.371 178.218 176.000 -0.255 0.000 0.970 130 Q CA 1.827 57.428 55.803 -0.336 0.000 0.855 130 Q CB -0.173 28.386 28.738 -0.299 0.000 0.911 130 Q HN 0.579 nan 8.270 nan 0.000 0.438 131 I N 0.467 120.928 120.570 -0.181 0.000 2.226 131 I HA -0.286 3.860 4.170 -0.040 0.000 0.245 131 I C 2.084 178.089 176.117 -0.185 0.000 1.100 131 I CA 1.114 62.312 61.300 -0.169 0.000 1.374 131 I CB -0.138 37.785 38.000 -0.129 0.000 1.057 131 I HN 0.193 nan 8.210 nan 0.000 0.413 132 L N -0.051 121.066 121.223 -0.176 0.000 2.156 132 L HA -0.119 4.197 4.340 -0.040 0.000 0.208 132 L C 2.720 179.477 176.870 -0.187 0.000 1.095 132 L CA 0.868 55.623 54.840 -0.143 0.000 0.770 132 L CB -0.444 41.581 42.059 -0.057 0.000 0.914 132 L HN 0.205 nan 8.230 nan 0.000 0.439 133 R N 0.241 120.557 120.500 -0.307 0.000 2.066 133 R HA -0.118 4.198 4.340 -0.040 0.000 0.232 133 R C 2.249 178.417 176.300 -0.220 0.000 1.131 133 R CA 1.435 57.380 56.100 -0.259 0.000 0.955 133 R CB -0.387 29.653 30.300 -0.432 0.000 0.851 133 R HN 0.351 nan 8.270 nan 0.000 0.432 134 G N 1.115 109.750 108.800 -0.276 0.000 2.418 134 G HA2 -0.251 3.685 3.960 -0.040 0.000 0.217 134 G HA3 -0.251 3.685 3.960 -0.040 0.000 0.217 134 G C 1.280 175.996 174.900 -0.307 0.000 1.158 134 G CA 0.432 45.276 45.100 -0.426 0.000 0.771 134 G HN 0.251 nan 8.290 nan 0.000 0.545 135 L N 0.913 121.979 121.223 -0.262 0.000 2.046 135 L HA 0.014 4.330 4.340 -0.040 0.000 0.208 135 L C 2.684 179.351 176.870 -0.338 0.000 1.077 135 L CA 2.244 56.877 54.840 -0.345 0.000 0.747 135 L CB -0.531 41.324 42.059 -0.341 0.000 0.896 135 L HN 0.223 nan 8.230 nan 0.000 0.432 136 K N -1.648 118.647 120.400 -0.175 0.000 2.074 136 K HA -0.296 4.001 4.320 -0.040 0.000 0.209 136 K C 2.321 178.892 176.600 -0.048 0.000 1.048 136 K CA 2.182 58.438 56.287 -0.052 0.000 0.926 136 K CB -0.503 32.007 32.500 0.017 0.000 0.713 136 K HN 0.433 nan 8.250 nan 0.000 0.444 137 Y N 1.254 121.404 120.300 -0.249 0.000 2.163 137 Y HA -0.178 4.348 4.550 -0.040 0.000 0.288 137 Y C 1.953 177.661 175.900 -0.320 0.000 1.136 137 Y CA 1.687 59.612 58.100 -0.291 0.000 1.147 137 Y CB -0.117 38.037 38.460 -0.509 0.000 0.987 137 Y HN 0.007 nan 8.280 nan 0.000 0.509 138 I N -0.397 120.015 120.570 -0.264 0.000 2.163 138 I HA -0.393 3.753 4.170 -0.040 0.000 0.243 138 I C 2.174 178.295 176.117 0.006 0.000 1.085 138 I CA 2.035 63.240 61.300 -0.159 0.000 1.347 138 I CB -0.611 37.443 38.000 0.091 0.000 1.044 138 I HN 0.328 nan 8.210 nan 0.000 0.408 139 H N -0.369 118.675 119.070 -0.044 0.000 2.462 139 H HA -0.101 4.431 4.556 -0.040 0.000 0.292 139 H C 2.500 177.809 175.328 -0.032 0.000 1.049 139 H CA 1.055 57.100 56.048 -0.005 0.000 1.334 139 H CB 0.098 29.871 29.762 0.018 0.000 1.404 139 H HN 0.397 nan 8.280 nan 0.000 0.544 140 S N 0.714 116.424 115.700 0.016 0.000 2.406 140 S HA -0.044 4.402 4.470 -0.040 0.000 0.228 140 S C 2.180 176.747 174.600 -0.055 0.000 1.020 140 S CA 0.556 58.736 58.200 -0.033 0.000 0.965 140 S CB -0.072 63.078 63.200 -0.083 0.000 0.798 140 S HN 0.389 nan 8.310 nan 0.000 0.488 141 A N 1.650 124.390 122.820 -0.133 0.000 2.239 141 A HA 0.184 4.480 4.320 -0.040 0.000 0.209 141 A C 1.001 178.695 177.584 0.184 0.000 1.171 141 A CA 0.401 52.457 52.037 0.033 0.000 0.768 141 A CB -1.156 17.837 19.000 -0.012 0.000 0.790 141 A HN 0.725 nan 8.150 nan 0.000 0.478 142 N N -1.050 117.727 118.700 0.127 0.000 2.740 142 N HA -0.147 4.569 4.740 -0.040 0.000 0.248 142 N C -0.895 174.704 175.510 0.148 0.000 1.062 142 N CA 0.653 53.784 53.050 0.135 0.000 0.704 142 N CB -0.780 37.794 38.487 0.144 0.000 0.968 142 N HN 0.200 nan 8.380 nan 0.000 0.547 143 V N 1.952 121.970 119.914 0.173 0.000 2.628 143 V HA 0.521 4.617 4.120 -0.040 0.000 0.306 143 V C 0.457 176.712 176.094 0.268 0.000 1.045 143 V CA -0.701 61.706 62.300 0.179 0.000 0.905 143 V CB 2.037 33.976 31.823 0.192 0.000 0.997 143 V HN 0.101 nan 8.190 nan 0.000 0.436 144 L N 3.651 124.993 121.223 0.200 0.000 2.295 144 L HA 0.491 4.808 4.340 -0.040 0.000 0.285 144 L C 1.387 178.365 176.870 0.180 0.000 1.035 144 L CA -0.629 54.345 54.840 0.223 0.000 0.806 144 L CB 0.985 43.131 42.059 0.145 0.000 1.214 144 L HN 0.741 nan 8.230 nan 0.000 0.426 145 H N 4.091 123.215 119.070 0.090 0.000 2.299 145 H HA -0.051 4.481 4.556 -0.039 0.000 0.302 145 H C 0.904 176.188 175.328 -0.073 0.000 1.078 145 H CA 1.879 57.877 56.048 -0.084 0.000 1.323 145 H CB 0.486 30.111 29.762 -0.229 0.000 1.381 145 H HN 0.679 nan 8.280 nan 0.000 0.498 146 R N -0.751 119.838 120.500 0.149 0.000 3.840 146 R HA -0.190 4.126 4.340 -0.040 0.000 0.464 146 R C -0.486 175.882 176.300 0.114 0.000 0.986 146 R CA 1.234 57.384 56.100 0.083 0.000 1.305 146 R CB -1.456 28.840 30.300 -0.007 0.000 1.950 146 R HN 0.367 nan 8.270 nan 0.000 0.526 147 D N -0.033 120.539 120.400 0.287 0.000 3.216 147 D HA 0.241 4.857 4.640 -0.040 0.000 0.348 147 D C -0.832 175.559 176.300 0.151 0.000 1.407 147 D CA -0.235 53.875 54.000 0.183 0.000 0.744 147 D CB 0.406 41.244 40.800 0.063 0.000 1.264 147 D HN 0.073 nan 8.370 nan 0.000 0.543 148 L N 1.760 122.983 121.223 -0.000 0.000 2.410 148 L HA 0.357 4.673 4.340 -0.040 0.000 0.273 148 L C 0.439 177.162 176.870 -0.244 0.000 1.152 148 L CA 0.537 55.216 54.840 -0.269 0.000 0.855 148 L CB 0.468 42.355 42.059 -0.287 0.000 1.129 148 L HN 0.144 nan 8.230 nan 0.000 0.463 149 K N 1.870 122.034 120.400 -0.394 0.000 2.642 149 K HA 0.382 4.678 4.320 -0.040 0.000 0.290 149 K C -2.791 173.531 176.600 -0.464 0.000 1.006 149 K CA -1.423 54.422 56.287 -0.736 0.000 0.869 149 K CB 1.090 33.174 32.500 -0.693 0.000 1.499 149 K HN -0.078 nan 8.250 nan 0.000 0.403 150 P HA -0.223 nan 4.420 nan 0.000 0.216 150 P C 1.192 178.434 177.300 -0.095 0.000 1.150 150 P CA 1.790 64.795 63.100 -0.157 0.000 0.837 150 P CB 0.015 31.719 31.700 0.006 0.000 0.786 151 S N -1.501 114.139 115.700 -0.100 0.000 2.469 151 S HA -0.082 4.364 4.470 -0.040 0.000 0.238 151 S C 1.570 176.087 174.600 -0.139 0.000 0.998 151 S CA 0.908 59.030 58.200 -0.130 0.000 0.957 151 S CB -1.105 61.929 63.200 -0.277 0.000 0.764 151 S HN 0.070 nan 8.310 nan 0.000 0.514 152 N N 1.080 119.683 118.700 -0.161 0.000 2.322 152 N HA 0.291 5.007 4.740 -0.040 0.000 0.194 152 N C -0.626 174.790 175.510 -0.156 0.000 1.126 152 N CA 0.181 53.145 53.050 -0.142 0.000 0.845 152 N CB 0.075 38.477 38.487 -0.143 0.000 0.976 152 N HN 0.481 nan 8.380 nan 0.000 0.475 153 L N 1.630 122.750 121.223 -0.170 0.000 2.283 153 L HA 0.413 4.729 4.340 -0.040 0.000 0.281 153 L C -0.263 176.502 176.870 -0.175 0.000 1.033 153 L CA -0.364 54.364 54.840 -0.188 0.000 0.848 153 L CB 1.042 42.959 42.059 -0.236 0.000 1.226 153 L HN -0.223 nan 8.230 nan 0.000 0.429 154 L N 4.551 125.692 121.223 -0.137 0.000 2.334 154 L HA 0.585 4.901 4.340 -0.040 0.000 0.277 154 L C -0.391 176.396 176.870 -0.139 0.000 1.075 154 L CA -0.490 54.281 54.840 -0.114 0.000 0.804 154 L CB 1.376 43.395 42.059 -0.067 0.000 1.174 154 L HN 0.463 nan 8.230 nan 0.000 0.438 155 L N 2.539 123.689 121.223 -0.122 0.000 2.401 155 L HA 0.480 4.796 4.340 -0.040 0.000 0.266 155 L C -0.448 176.400 176.870 -0.037 0.000 0.991 155 L CA -0.746 54.025 54.840 -0.115 0.000 0.818 155 L CB 2.098 44.048 42.059 -0.181 0.000 1.321 155 L HN 0.672 nan 8.230 nan 0.000 0.413 156 N N -1.249 117.451 118.700 -0.001 0.000 2.671 156 N HA 0.263 4.979 4.740 -0.040 0.000 0.303 156 N C 0.742 176.287 175.510 0.059 0.000 1.277 156 N CA -0.122 52.943 53.050 0.025 0.000 0.933 156 N CB 0.305 38.807 38.487 0.025 0.000 1.190 156 N HN 0.622 nan 8.380 nan 0.000 0.600 157 T N -4.466 110.123 114.554 0.060 0.000 2.881 157 T HA -0.160 4.166 4.350 -0.040 0.000 0.270 157 T C 1.392 176.150 174.700 0.098 0.000 1.068 157 T CA 1.772 63.917 62.100 0.075 0.000 1.131 157 T CB -1.171 67.732 68.868 0.058 0.000 0.871 157 T HN 0.765 nan 8.240 nan 0.000 0.479 158 T N -2.141 112.470 114.554 0.094 0.000 3.188 158 T HA 0.283 4.609 4.350 -0.040 0.000 0.250 158 T C 1.096 175.896 174.700 0.167 0.000 1.077 158 T CA 0.176 62.341 62.100 0.108 0.000 0.967 158 T CB -1.438 67.480 68.868 0.083 0.000 1.006 158 T HN 0.573 nan 8.240 nan 0.000 0.552 159 C N 1.141 120.560 119.300 0.199 0.000 4.497 159 C HA -0.129 4.307 4.460 -0.040 0.000 0.268 159 C C 0.186 175.294 174.990 0.197 0.000 1.343 159 C CA 0.034 59.241 59.018 0.315 0.000 1.742 159 C CB -2.525 25.448 27.740 0.388 0.000 1.450 159 C HN 0.666 nan 8.230 nan 0.000 0.733 160 D N 0.496 120.959 120.400 0.104 0.000 2.424 160 D HA 0.446 5.062 4.640 -0.040 0.000 0.244 160 D C -0.020 176.250 176.300 -0.050 0.000 1.134 160 D CA 0.392 54.400 54.000 0.015 0.000 0.881 160 D CB 0.865 41.682 40.800 0.027 0.000 1.191 160 D HN 0.591 nan 8.370 nan 0.000 0.445 161 L N 1.969 123.124 121.223 -0.114 0.000 2.341 161 L HA 0.403 4.719 4.340 -0.040 0.000 0.278 161 L C -0.740 176.067 176.870 -0.105 0.000 1.005 161 L CA -0.626 54.119 54.840 -0.158 0.000 0.818 161 L CB 1.082 43.002 42.059 -0.232 0.000 1.259 161 L HN 0.129 nan 8.230 nan 0.000 0.418 162 K N 5.283 125.632 120.400 -0.085 0.000 2.324 162 K HA 0.544 4.840 4.320 -0.040 0.000 0.253 162 K C -1.031 175.552 176.600 -0.029 0.000 0.932 162 K CA -0.546 55.724 56.287 -0.028 0.000 0.799 162 K CB 2.348 34.851 32.500 0.005 0.000 1.154 162 K HN 0.517 nan 8.250 nan 0.000 0.425 163 I N 2.117 122.698 120.570 0.019 0.000 2.529 163 I HA 0.085 4.231 4.170 -0.040 0.000 0.284 163 I C 0.179 176.418 176.117 0.204 0.000 1.082 163 I CA -0.294 61.018 61.300 0.020 0.000 1.406 163 I CB 0.743 38.735 38.000 -0.014 0.000 1.405 163 I HN 0.590 nan 8.210 nan 0.000 0.548 164 C N 4.942 124.307 119.300 0.109 0.000 2.822 164 C HA 0.451 4.887 4.460 -0.040 0.000 0.341 164 C C -0.542 174.564 174.990 0.194 0.000 1.301 164 C CA -0.236 58.901 59.018 0.200 0.000 1.706 164 C CB 1.316 29.093 27.740 0.061 0.000 2.178 164 C HN 0.940 nan 8.230 nan 0.000 0.481 165 D N 0.722 121.250 120.400 0.214 0.000 3.763 165 D HA -0.191 4.425 4.640 -0.040 0.000 0.232 165 D C -0.495 175.780 176.300 -0.041 0.000 1.108 165 D CA 0.691 54.754 54.000 0.105 0.000 1.117 165 D CB -0.851 39.950 40.800 0.001 0.000 0.846 165 D HN 0.481 nan 8.370 nan 0.000 0.405 166 F N 0.835 120.714 119.950 -0.117 0.000 2.639 166 F HA 0.366 4.868 4.527 -0.041 0.000 0.300 166 F C 2.278 177.953 175.800 -0.209 0.000 1.109 166 F CA 0.149 57.997 58.000 -0.254 0.000 1.335 166 F CB 0.477 39.387 39.000 -0.151 0.000 1.014 166 F HN 0.397 nan 8.300 nan 0.000 0.537 167 G N 0.097 108.886 108.800 -0.018 0.000 2.462 167 G HA2 -0.195 3.741 3.960 -0.040 0.000 0.220 167 G HA3 -0.195 3.741 3.960 -0.040 0.000 0.220 167 G C 1.475 176.345 174.900 -0.050 0.000 1.121 167 G CA 0.601 45.694 45.100 -0.013 0.000 0.758 167 G HN 0.395 nan 8.290 nan 0.000 0.559 168 L N 0.559 121.707 121.223 -0.124 0.000 2.667 168 L HA 0.380 4.696 4.340 -0.040 0.000 0.232 168 L C 1.564 178.350 176.870 -0.141 0.000 1.138 168 L CA -0.526 54.244 54.840 -0.118 0.000 0.921 168 L CB 0.047 42.043 42.059 -0.105 0.000 1.180 168 L HN 0.220 nan 8.230 nan 0.000 0.487 169 A N 0.745 123.470 122.820 -0.159 0.000 2.425 169 A HA 0.515 4.811 4.320 -0.040 0.000 0.242 169 A C 0.140 177.675 177.584 -0.083 0.000 1.077 169 A CA 0.121 52.094 52.037 -0.105 0.000 0.781 169 A CB 0.459 19.455 19.000 -0.006 0.000 1.020 169 A HN 0.214 nan 8.150 nan 0.000 0.494 170 R N 0.250 120.732 120.500 -0.030 0.000 2.707 170 R HA 0.409 4.725 4.340 -0.040 0.000 0.272 170 R C -1.596 174.729 176.300 0.040 0.000 1.011 170 R CA -0.758 55.323 56.100 -0.031 0.000 0.893 170 R CB 1.869 32.204 30.300 0.058 0.000 1.233 170 R HN 0.499 nan 8.270 nan 0.000 0.464 171 V N 2.343 122.292 119.914 0.059 0.000 2.470 171 V HA 0.167 4.263 4.120 -0.040 0.000 0.276 171 V C 0.794 176.938 176.094 0.082 0.000 1.040 171 V CA -0.522 61.860 62.300 0.136 0.000 1.008 171 V CB 0.917 32.900 31.823 0.268 0.000 0.990 171 V HN 0.848 nan 8.190 nan 0.000 0.477 172 A N 4.645 127.515 122.820 0.083 0.000 2.580 172 A HA 0.045 4.341 4.320 -0.040 0.000 0.244 172 A C 0.437 178.001 177.584 -0.033 0.000 1.045 172 A CA 0.227 52.295 52.037 0.051 0.000 0.761 172 A CB -0.193 18.827 19.000 0.033 0.000 0.962 172 A HN 0.864 nan 8.150 nan 0.000 0.512 173 D N 4.401 124.722 120.400 -0.131 0.000 2.683 173 D HA 0.293 4.909 4.640 -0.040 0.000 0.309 173 D C -2.382 173.836 176.300 -0.137 0.000 1.238 173 D CA -0.621 53.194 54.000 -0.309 0.000 0.936 173 D CB 0.777 41.022 40.800 -0.926 0.000 1.001 173 D HN 0.416 nan 8.370 nan 0.000 0.505 189 R N 0.257 120.735 120.500 -0.037 0.000 2.159 189 R HA -0.097 4.219 4.340 -0.040 0.000 0.237 189 R C 1.262 177.661 176.300 0.165 0.000 1.131 189 R CA 1.674 57.798 56.100 0.040 0.000 0.982 189 R CB -0.028 30.285 30.300 0.021 0.000 0.868 189 R HN 0.633 nan 8.270 nan 0.000 0.453 190 W N -0.687 120.579 121.300 -0.057 0.000 2.465 190 W HA -0.114 4.523 4.660 -0.038 0.000 0.268 190 W C 0.683 176.978 176.519 -0.374 0.000 1.242 190 W CA 0.614 57.783 57.345 -0.294 0.000 1.248 190 W CB -0.463 28.655 29.460 -0.570 0.000 1.118 190 W HN 0.172 nan 8.180 nan 0.000 0.587 191 Y N -0.975 119.563 120.300 0.397 0.000 2.660 191 Y HA 0.318 4.843 4.550 -0.042 0.000 0.254 191 Y C 1.042 177.163 175.900 0.369 0.000 1.176 191 Y CA -0.718 57.606 58.100 0.372 0.000 1.195 191 Y CB -0.281 38.324 38.460 0.240 0.000 1.190 191 Y HN -0.419 nan 8.280 nan 0.000 0.535 192 R N 1.674 122.371 120.500 0.328 0.000 2.340 192 R HA 0.526 4.842 4.340 -0.040 0.000 0.300 192 R C 0.242 176.456 176.300 -0.143 0.000 1.069 192 R CA -0.339 55.831 56.100 0.116 0.000 0.984 192 R CB 0.850 31.153 30.300 0.006 0.000 1.003 192 R HN 0.261 nan 8.270 nan 0.000 0.459 193 A N 5.834 128.432 122.820 -0.372 0.000 2.498 193 A HA 0.120 4.417 4.320 -0.040 0.000 0.239 193 A C -1.342 175.725 177.584 -0.862 0.000 1.068 193 A CA -1.068 50.334 52.037 -1.058 0.000 0.766 193 A CB 0.097 18.751 19.000 -0.576 0.000 1.003 193 A HN 0.558 nan 8.150 nan 0.000 0.497 194 P HA -0.204 nan 4.420 nan 0.000 0.220 194 P C 1.050 177.995 177.300 -0.592 0.000 1.148 194 P CA 1.498 64.138 63.100 -0.767 0.000 0.803 194 P CB 0.068 31.220 31.700 -0.914 0.000 0.782 195 E N 0.688 120.509 120.200 -0.631 0.000 2.204 195 E HA -0.144 4.182 4.350 -0.040 0.000 0.195 195 E C 2.067 178.499 176.600 -0.280 0.000 0.990 195 E CA 0.919 57.067 56.400 -0.420 0.000 0.821 195 E CB -1.261 28.207 29.700 -0.386 0.000 0.750 195 E HN 0.311 nan 8.360 nan 0.000 0.477 196 I N 0.408 120.805 120.570 -0.289 0.000 2.226 196 I HA -0.249 3.897 4.170 -0.040 0.000 0.245 196 I C 2.498 178.518 176.117 -0.162 0.000 1.100 196 I CA 1.189 62.365 61.300 -0.207 0.000 1.374 196 I CB -0.257 37.629 38.000 -0.190 0.000 1.057 196 I HN 0.030 nan 8.210 nan 0.000 0.413 197 M N -0.413 119.061 119.600 -0.210 0.000 2.229 197 M HA -0.139 4.317 4.480 -0.040 0.000 0.264 197 M C 1.785 178.025 176.300 -0.100 0.000 1.063 197 M CA 1.636 56.824 55.300 -0.186 0.000 1.114 197 M CB -0.227 32.193 32.600 -0.299 0.000 1.387 197 M HN 0.098 nan 8.290 nan 0.000 0.420 198 L N -0.430 120.722 121.223 -0.117 0.000 2.121 198 L HA 0.042 4.358 4.340 -0.040 0.000 0.200 198 L C 1.701 178.551 176.870 -0.033 0.000 1.132 198 L CA 1.465 56.274 54.840 -0.052 0.000 0.782 198 L CB -1.520 40.511 42.059 -0.047 0.000 0.940 198 L HN 0.431 nan 8.230 nan 0.000 0.458 199 N N -1.135 117.533 118.700 -0.053 0.000 2.223 199 N HA 0.049 4.765 4.740 -0.040 0.000 0.258 199 N C 0.618 176.106 175.510 -0.037 0.000 1.251 199 N CA 0.191 53.224 53.050 -0.028 0.000 0.894 199 N CB -0.477 38.004 38.487 -0.011 0.000 1.204 199 N HN 0.225 nan 8.380 nan 0.000 0.398 200 S N 0.259 115.940 115.700 -0.031 0.000 2.634 200 S HA 0.012 4.458 4.470 -0.040 0.000 0.254 200 S C 0.821 175.356 174.600 -0.107 0.000 1.299 200 S CA -0.636 57.544 58.200 -0.034 0.000 0.974 200 S CB 0.120 63.336 63.200 0.027 0.000 1.001 200 S HN 0.587 nan 8.310 nan 0.000 0.584 201 K N 0.088 120.386 120.400 -0.171 0.000 2.743 201 K HA 0.219 4.515 4.320 -0.040 0.000 0.219 201 K C 0.750 177.082 176.600 -0.448 0.000 1.003 201 K CA 0.344 56.452 56.287 -0.297 0.000 1.156 201 K CB -1.682 30.622 32.500 -0.326 0.000 0.932 201 K HN 1.166 nan 8.250 nan 0.000 0.490 202 G N 1.427 110.046 108.800 -0.300 0.000 2.434 202 G HA2 -0.272 3.664 3.960 -0.040 0.000 0.224 202 G HA3 -0.272 3.664 3.960 -0.040 0.000 0.224 202 G C -0.632 174.125 174.900 -0.239 0.000 0.807 202 G CA -0.337 44.624 45.100 -0.231 0.000 1.113 202 G HN 0.521 nan 8.290 nan 0.000 0.327 203 Y N 1.025 121.299 120.300 -0.043 0.000 2.706 203 Y HA 0.355 4.880 4.550 -0.042 0.000 0.255 203 Y C 1.507 177.390 175.900 -0.028 0.000 1.163 203 Y CA -0.048 58.036 58.100 -0.027 0.000 1.174 203 Y CB 0.789 39.241 38.460 -0.015 0.000 1.200 203 Y HN 0.489 nan 8.280 nan 0.000 0.544 204 T N -0.778 113.832 114.554 0.092 0.000 2.940 204 T HA 0.206 4.532 4.350 -0.040 0.000 0.288 204 T C 1.092 175.782 174.700 -0.016 0.000 1.033 204 T CA -0.760 61.360 62.100 0.033 0.000 1.033 204 T CB 1.830 70.705 68.868 0.012 0.000 1.079 204 T HN 0.026 nan 8.240 nan 0.000 0.496 205 K N 0.886 121.223 120.400 -0.106 0.000 2.360 205 K HA -0.099 4.197 4.320 -0.040 0.000 0.201 205 K C 2.305 178.865 176.600 -0.067 0.000 1.046 205 K CA 1.240 57.359 56.287 -0.281 0.000 0.940 205 K CB -0.042 32.083 32.500 -0.625 0.000 0.748 205 K HN 0.595 nan 8.250 nan 0.000 0.465 206 S N 0.591 116.289 115.700 -0.004 0.000 2.447 206 S HA -0.111 4.335 4.470 -0.040 0.000 0.233 206 S C 1.845 176.516 174.600 0.119 0.000 1.006 206 S CA 0.652 58.892 58.200 0.065 0.000 0.957 206 S CB -0.310 62.910 63.200 0.032 0.000 0.773 206 S HN 0.099 nan 8.310 nan 0.000 0.507 207 I N 2.949 123.563 120.570 0.073 0.000 2.163 207 I HA -0.188 3.958 4.170 -0.040 0.000 0.243 207 I C 2.199 178.432 176.117 0.193 0.000 1.085 207 I CA 1.676 63.030 61.300 0.090 0.000 1.347 207 I CB -0.389 37.624 38.000 0.022 0.000 1.044 207 I HN 0.199 nan 8.210 nan 0.000 0.408 208 D N 0.118 120.638 120.400 0.200 0.000 2.144 208 D HA -0.107 4.509 4.640 -0.040 0.000 0.200 208 D C 2.309 178.726 176.300 0.195 0.000 0.978 208 D CA 1.063 55.193 54.000 0.218 0.000 0.833 208 D CB -0.091 40.901 40.800 0.320 0.000 0.961 208 D HN 0.169 nan 8.370 nan 0.000 0.470 209 I N 0.558 121.259 120.570 0.218 0.000 2.179 209 I HA -0.241 3.905 4.170 -0.040 0.000 0.242 209 I C 2.419 178.629 176.117 0.155 0.000 1.088 209 I CA 0.797 62.192 61.300 0.159 0.000 1.357 209 I CB -1.103 36.987 38.000 0.151 0.000 1.051 209 I HN 0.293 nan 8.210 nan 0.000 0.409 210 W N 2.129 123.465 121.300 0.060 0.000 2.302 210 W HA -0.303 4.336 4.660 -0.035 0.000 0.320 210 W C 2.634 179.226 176.519 0.121 0.000 1.241 210 W CA 2.246 59.640 57.345 0.082 0.000 1.264 210 W CB -0.430 29.064 29.460 0.057 0.000 1.154 210 W HN 0.122 nan 8.180 nan 0.000 0.483 211 S N 0.547 116.453 115.700 0.343 0.000 2.370 211 S HA -0.202 4.244 4.470 -0.040 0.000 0.226 211 S C 1.784 176.442 174.600 0.098 0.000 1.033 211 S CA 1.828 60.193 58.200 0.275 0.000 1.011 211 S CB -0.744 62.577 63.200 0.203 0.000 0.852 211 S HN 0.159 nan 8.310 nan 0.000 0.457 212 V N 1.572 121.498 119.914 0.020 0.000 2.427 212 V HA -0.098 3.998 4.120 -0.040 0.000 0.248 212 V C 2.631 178.667 176.094 -0.097 0.000 1.051 212 V CA 1.740 64.012 62.300 -0.047 0.000 1.048 212 V CB -1.545 30.249 31.823 -0.049 0.000 0.666 212 V HN 0.576 nan 8.190 nan 0.000 0.456 213 G N -0.855 107.849 108.800 -0.161 0.000 2.440 213 G HA2 -0.284 3.652 3.960 -0.040 0.000 0.218 213 G HA3 -0.284 3.652 3.960 -0.040 0.000 0.218 213 G C 1.728 176.469 174.900 -0.265 0.000 1.154 213 G CA 1.417 46.346 45.100 -0.286 0.000 0.767 213 G HN 0.537 nan 8.290 nan 0.000 0.552 214 C N 0.286 119.480 119.300 -0.176 0.000 2.425 214 C HA 0.044 4.480 4.460 -0.040 0.000 0.277 214 C C 2.857 177.894 174.990 0.078 0.000 1.280 214 C CA 0.529 59.535 59.018 -0.021 0.000 1.744 214 C CB -0.975 26.924 27.740 0.265 0.000 1.989 214 C HN 0.481 nan 8.230 nan 0.000 0.491 215 I N 0.192 120.806 120.570 0.073 0.000 2.252 215 I HA -0.194 3.953 4.170 -0.040 0.000 0.245 215 I C 2.553 178.643 176.117 -0.044 0.000 1.102 215 I CA 1.219 62.533 61.300 0.024 0.000 1.385 215 I CB -0.534 37.433 38.000 -0.054 0.000 1.064 215 I HN 0.325 nan 8.210 nan 0.000 0.414 216 L N 0.837 121.994 121.223 -0.110 0.000 1.990 216 L HA -0.291 4.025 4.340 -0.040 0.000 0.213 216 L C 2.773 179.483 176.870 -0.267 0.000 1.072 216 L CA 1.976 56.710 54.840 -0.176 0.000 0.755 216 L CB -0.357 41.551 42.059 -0.251 0.000 0.889 216 L HN 0.293 nan 8.230 nan 0.000 0.432 217 A N -0.819 121.819 122.820 -0.303 0.000 1.933 217 A HA -0.283 4.013 4.320 -0.040 0.000 0.218 217 A C 2.119 179.607 177.584 -0.159 0.000 1.175 217 A CA 1.855 53.672 52.037 -0.367 0.000 0.628 217 A CB -0.543 18.350 19.000 -0.177 0.000 0.814 217 A HN 0.581 nan 8.150 nan 0.000 0.444 218 E N -0.730 119.435 120.200 -0.058 0.000 2.106 218 E HA -0.140 4.186 4.350 -0.040 0.000 0.192 218 E C 2.026 178.628 176.600 0.004 0.000 0.984 218 E CA 1.204 57.615 56.400 0.018 0.000 0.806 218 E CB -0.167 29.592 29.700 0.098 0.000 0.750 218 E HN 0.673 nan 8.360 nan 0.000 0.458 219 M N 0.020 119.607 119.600 -0.022 0.000 2.229 219 M HA -0.125 4.331 4.480 -0.040 0.000 0.264 219 M C 2.086 178.374 176.300 -0.021 0.000 1.063 219 M CA 0.991 56.299 55.300 0.013 0.000 1.114 219 M CB -0.032 32.604 32.600 0.061 0.000 1.387 219 M HN 0.185 nan 8.290 nan 0.000 0.420 220 L N -0.460 120.682 121.223 -0.136 0.000 2.275 220 L HA -0.135 4.181 4.340 -0.040 0.000 0.215 220 L C 1.961 178.852 176.870 0.035 0.000 1.119 220 L CA 1.175 55.906 54.840 -0.180 0.000 0.790 220 L CB -0.326 41.342 42.059 -0.652 0.000 0.919 220 L HN 0.396 nan 8.230 nan 0.000 0.443 221 S N -3.725 112.040 115.700 0.108 0.000 2.728 221 S HA 0.127 4.573 4.470 -0.040 0.000 0.257 221 S C 0.458 175.101 174.600 0.072 0.000 1.060 221 S CA -0.255 58.053 58.200 0.179 0.000 1.126 221 S CB 0.205 63.604 63.200 0.331 0.000 1.099 221 S HN 0.369 nan 8.310 nan 0.000 0.617 222 N N 1.577 120.295 118.700 0.030 0.000 2.758 222 N HA -0.147 4.569 4.740 -0.040 0.000 0.248 222 N C -0.605 174.890 175.510 -0.024 0.000 1.076 222 N CA 0.861 53.898 53.050 -0.022 0.000 0.696 222 N CB -0.714 37.722 38.487 -0.085 0.000 0.979 222 N HN 0.436 nan 8.380 nan 0.000 0.550 223 R N -0.155 120.344 120.500 -0.001 0.000 2.937 223 R HA 0.175 4.491 4.340 -0.040 0.000 0.273 223 R C -3.110 173.159 176.300 -0.052 0.000 1.176 223 R CA -1.296 54.786 56.100 -0.029 0.000 1.132 223 R CB 1.290 31.575 30.300 -0.025 0.000 1.270 223 R HN -0.123 nan 8.270 nan 0.000 0.425 224 P HA 0.022 nan 4.420 nan 0.000 0.265 224 P C 0.764 177.873 177.300 -0.318 0.000 1.193 224 P CA 0.023 62.998 63.100 -0.208 0.000 0.765 224 P CB 0.751 32.181 31.700 -0.450 0.000 0.823 225 I N 1.774 122.130 120.570 -0.357 0.000 2.480 225 I HA -0.049 4.097 4.170 -0.040 0.000 0.251 225 I C 0.152 175.906 176.117 -0.606 0.000 1.124 225 I CA 0.902 61.898 61.300 -0.505 0.000 1.444 225 I CB 0.184 37.796 38.000 -0.647 0.000 1.098 225 I HN 0.061 nan 8.210 nan 0.000 0.428 226 F N 2.865 122.667 119.950 -0.246 0.000 2.449 226 F HA 0.395 4.899 4.527 -0.039 0.000 0.344 226 F C -2.320 173.017 175.800 -0.771 0.000 1.180 226 F CA -3.070 54.755 58.000 -0.292 0.000 1.209 226 F CB 0.213 39.197 39.000 -0.027 0.000 1.440 226 F HN -0.042 nan 8.300 nan 0.000 0.526 227 P HA 0.184 nan 4.420 nan 0.000 0.219 227 P C 0.510 177.211 177.300 -0.999 0.000 1.847 227 P CA 0.018 62.091 63.100 -1.711 0.000 1.059 227 P CB 0.620 31.452 31.700 -1.447 0.000 1.900 228 G N 2.948 111.441 108.800 -0.512 0.000 2.340 228 G HA2 -0.013 3.923 3.960 -0.040 0.000 0.245 228 G HA3 -0.013 3.923 3.960 -0.040 0.000 0.245 228 G C 0.947 175.966 174.900 0.198 0.000 1.294 228 G CA -0.416 44.620 45.100 -0.108 0.000 0.896 228 G HN 0.214 nan 8.290 nan 0.000 0.522 229 K N 1.108 121.589 120.400 0.136 0.000 2.365 229 K HA 0.038 4.334 4.320 -0.040 0.000 0.197 229 K C 0.587 177.348 176.600 0.268 0.000 1.042 229 K CA 0.851 57.276 56.287 0.231 0.000 0.987 229 K CB 0.128 32.778 32.500 0.250 0.000 0.779 229 K HN 0.939 nan 8.250 nan 0.000 0.484 230 H N -5.356 113.828 119.070 0.190 0.000 2.933 230 H HA 0.121 4.652 4.556 -0.042 0.000 0.310 230 H C 0.664 176.105 175.328 0.189 0.000 1.351 230 H CA -0.934 55.217 56.048 0.172 0.000 1.137 230 H CB 0.065 29.914 29.762 0.146 0.000 1.853 230 H HN -0.190 nan 8.280 nan 0.000 0.539 231 Y N 0.725 121.154 120.300 0.215 0.000 2.030 231 Y HA -0.189 4.341 4.550 -0.033 0.000 0.274 231 Y C 1.759 177.696 175.900 0.061 0.000 1.153 231 Y CA 2.386 60.550 58.100 0.106 0.000 1.115 231 Y CB -0.337 38.172 38.460 0.082 0.000 0.969 231 Y HN 0.539 nan 8.280 nan 0.000 0.488 232 L N -0.247 121.103 121.223 0.212 0.000 2.376 232 L HA -0.114 4.202 4.340 -0.040 0.000 0.219 232 L C 1.884 178.750 176.870 -0.008 0.000 1.133 232 L CA 1.150 56.035 54.840 0.075 0.000 0.816 232 L CB -0.540 41.645 42.059 0.209 0.000 0.933 232 L HN 0.238 nan 8.230 nan 0.000 0.449 233 D N 0.097 120.370 120.400 -0.213 0.000 2.144 233 D HA -0.225 4.391 4.640 -0.040 0.000 0.200 233 D C 2.177 178.511 176.300 0.056 0.000 0.978 233 D CA 0.889 54.758 54.000 -0.218 0.000 0.833 233 D CB 0.215 40.654 40.800 -0.602 0.000 0.961 233 D HN 0.083 nan 8.370 nan 0.000 0.470 234 Q N -0.128 119.670 119.800 -0.003 0.000 2.112 234 Q HA -0.123 4.193 4.340 -0.040 0.000 0.206 234 Q C 1.994 177.992 176.000 -0.002 0.000 0.987 234 Q CA 1.106 56.926 55.803 0.028 0.000 0.858 234 Q CB -0.637 28.069 28.738 -0.053 0.000 0.905 234 Q HN 0.368 nan 8.270 nan 0.000 0.420 235 L N 0.347 121.541 121.223 -0.049 0.000 2.141 235 L HA -0.092 4.224 4.340 -0.040 0.000 0.209 235 L C 1.553 178.421 176.870 -0.004 0.000 1.094 235 L CA 1.560 56.383 54.840 -0.029 0.000 0.763 235 L CB -0.556 41.516 42.059 0.022 0.000 0.908 235 L HN 0.224 nan 8.230 nan 0.000 0.437 236 N N -1.057 117.644 118.700 0.003 0.000 2.188 236 N HA -0.177 4.539 4.740 -0.040 0.000 0.184 236 N C 1.770 177.228 175.510 -0.086 0.000 1.018 236 N CA 1.323 54.340 53.050 -0.055 0.000 0.858 236 N CB -0.309 38.127 38.487 -0.085 0.000 0.989 236 N HN 0.506 nan 8.380 nan 0.000 0.426 237 H N 0.383 119.441 119.070 -0.019 0.000 2.357 237 H HA 0.116 4.647 4.556 -0.041 0.000 0.301 237 H C 2.033 177.408 175.328 0.079 0.000 1.082 237 H CA 1.032 57.119 56.048 0.065 0.000 1.342 237 H CB -0.050 29.787 29.762 0.125 0.000 1.389 237 H HN 0.149 nan 8.280 nan 0.000 0.511 238 I N -0.002 120.527 120.570 -0.068 0.000 2.252 238 I HA -0.233 3.913 4.170 -0.040 0.000 0.245 238 I C 1.650 177.741 176.117 -0.044 0.000 1.102 238 I CA 1.145 62.227 61.300 -0.363 0.000 1.385 238 I CB -0.095 37.659 38.000 -0.409 0.000 1.064 238 I HN 0.208 nan 8.210 nan 0.000 0.414 239 L N -0.132 121.064 121.223 -0.044 0.000 2.270 239 L HA 0.058 4.374 4.340 -0.040 0.000 0.210 239 L C 2.654 179.473 176.870 -0.084 0.000 1.104 239 L CA 0.812 55.602 54.840 -0.083 0.000 0.804 239 L CB -1.078 40.896 42.059 -0.142 0.000 0.937 239 L HN 0.272 nan 8.230 nan 0.000 0.450 240 G N 1.093 109.857 108.800 -0.060 0.000 2.505 240 G HA2 -0.264 3.673 3.960 -0.040 0.000 0.220 240 G HA3 -0.264 3.673 3.960 -0.040 0.000 0.220 240 G C 1.524 176.397 174.900 -0.046 0.000 1.145 240 G CA 1.145 46.206 45.100 -0.065 0.000 0.761 240 G HN 0.272 nan 8.290 nan 0.000 0.571 241 I N -0.511 120.079 120.570 0.034 0.000 2.368 241 I HA 0.072 4.218 4.170 -0.040 0.000 0.238 241 I C 2.303 178.355 176.117 -0.108 0.000 1.076 241 I CA 0.202 61.492 61.300 -0.016 0.000 1.397 241 I CB -0.202 37.876 38.000 0.130 0.000 1.141 241 I HN -0.005 nan 8.210 nan 0.000 0.430 242 L N 0.903 122.125 121.223 -0.001 0.000 2.353 242 L HA 0.103 4.419 4.340 -0.040 0.000 0.220 242 L C 1.105 177.918 176.870 -0.095 0.000 1.133 242 L CA 1.016 55.845 54.840 -0.017 0.000 0.798 242 L CB -1.605 40.546 42.059 0.152 0.000 0.922 242 L HN 0.462 nan 8.230 nan 0.000 0.445 243 G N -1.647 107.074 108.800 -0.133 0.000 2.829 243 G HA2 -0.236 3.700 3.960 -0.040 0.000 0.628 243 G HA3 -0.236 3.700 3.960 -0.040 0.000 0.628 243 G C -0.068 174.665 174.900 -0.277 0.000 1.412 243 G CA -0.448 44.532 45.100 -0.202 0.000 0.864 243 G HN 0.098 nan 8.290 nan 0.000 0.544 244 S N 2.502 117.965 115.700 -0.395 0.000 2.558 244 S HA 0.348 4.794 4.470 -0.040 0.000 0.293 244 S C -1.226 173.151 174.600 -0.370 0.000 1.292 244 S CA 0.313 58.257 58.200 -0.425 0.000 1.063 244 S CB 0.609 63.464 63.200 -0.575 0.000 0.831 244 S HN 0.760 nan 8.310 nan 0.000 0.499 245 P HA 0.112 nan 4.420 nan 0.000 0.271 245 P C -0.051 177.122 177.300 -0.212 0.000 1.216 245 P CA -0.408 62.416 63.100 -0.460 0.000 0.771 245 P CB 0.430 31.717 31.700 -0.688 0.000 0.864 246 S N 1.684 117.315 115.700 -0.115 0.000 2.587 246 S HA -0.042 4.404 4.470 -0.040 0.000 0.260 246 S C 1.472 176.062 174.600 -0.017 0.000 1.353 246 S CA -0.124 58.054 58.200 -0.036 0.000 0.995 246 S CB 0.404 63.607 63.200 0.005 0.000 0.912 246 S HN 0.504 nan 8.310 nan 0.000 0.568 247 Q N 0.619 120.421 119.800 0.004 0.000 2.045 247 Q HA -0.221 4.095 4.340 -0.040 0.000 0.206 247 Q C 2.160 178.180 176.000 0.033 0.000 0.991 247 Q CA 2.359 58.171 55.803 0.015 0.000 0.851 247 Q CB -0.405 28.344 28.738 0.018 0.000 0.911 247 Q HN 0.909 nan 8.270 nan 0.000 0.418 248 E N -0.547 119.680 120.200 0.044 0.000 2.085 248 E HA -0.239 4.087 4.350 -0.040 0.000 0.194 248 E C 1.207 177.862 176.600 0.092 0.000 0.994 248 E CA 1.577 58.015 56.400 0.064 0.000 0.801 248 E CB -0.069 29.671 29.700 0.067 0.000 0.743 248 E HN 0.444 nan 8.360 nan 0.000 0.453 249 D N 0.464 120.920 120.400 0.094 0.000 2.117 249 D HA -0.134 4.482 4.640 -0.040 0.000 0.197 249 D C 2.064 178.456 176.300 0.153 0.000 0.987 249 D CA 0.761 54.851 54.000 0.150 0.000 0.829 249 D CB -0.220 40.662 40.800 0.138 0.000 0.961 249 D HN 0.190 nan 8.370 nan 0.000 0.460 250 L N 0.402 121.668 121.223 0.071 0.000 2.089 250 L HA -0.242 4.074 4.340 -0.040 0.000 0.213 250 L C 1.669 178.592 176.870 0.089 0.000 1.079 250 L CA 1.299 56.181 54.840 0.068 0.000 0.758 250 L CB -0.502 41.569 42.059 0.021 0.000 0.891 250 L HN 0.118 nan 8.230 nan 0.000 0.433 251 N N -0.865 117.885 118.700 0.084 0.000 2.453 251 N HA -0.150 4.566 4.740 -0.040 0.000 0.183 251 N C 1.882 177.452 175.510 0.100 0.000 1.041 251 N CA 1.173 54.270 53.050 0.080 0.000 0.900 251 N CB -0.141 38.386 38.487 0.066 0.000 0.961 251 N HN 0.559 nan 8.380 nan 0.000 0.443 252 C N -0.443 118.937 119.300 0.133 0.000 2.514 252 C HA 0.284 4.720 4.460 -0.040 0.000 0.271 252 C C 0.768 175.821 174.990 0.104 0.000 1.399 252 C CA -0.904 58.206 59.018 0.152 0.000 1.765 252 C CB -1.305 26.544 27.740 0.181 0.000 1.893 252 C HN 0.083 nan 8.230 nan 0.000 0.531 253 I N 1.782 122.417 120.570 0.109 0.000 2.294 253 I HA 0.220 4.366 4.170 -0.040 0.000 0.295 253 I C 0.914 177.073 176.117 0.071 0.000 1.098 253 I CA 0.192 61.542 61.300 0.085 0.000 1.277 253 I CB 0.634 38.705 38.000 0.118 0.000 1.434 253 I HN 0.117 nan 8.210 nan 0.000 0.498 254 I N 4.824 125.428 120.570 0.057 0.000 4.057 254 I HA 0.137 4.283 4.170 -0.040 0.000 0.334 254 I C 1.015 177.157 176.117 0.042 0.000 1.308 254 I CA 0.234 61.565 61.300 0.052 0.000 1.125 254 I CB -0.255 37.777 38.000 0.054 0.000 1.034 254 I HN 0.537 nan 8.210 nan 0.000 0.401 255 N N 1.292 120.016 118.700 0.039 0.000 2.475 255 N HA 0.017 4.733 4.740 -0.040 0.000 0.267 255 N C 1.173 176.708 175.510 0.042 0.000 1.169 255 N CA 0.155 53.226 53.050 0.035 0.000 0.947 255 N CB 0.980 39.483 38.487 0.027 0.000 1.061 255 N HN 0.236 nan 8.380 nan 0.000 0.466 256 L N 3.409 124.654 121.223 0.037 0.000 2.012 256 L HA -0.189 4.127 4.340 -0.040 0.000 0.210 256 L C 2.199 179.100 176.870 0.051 0.000 1.073 256 L CA 1.180 56.044 54.840 0.040 0.000 0.748 256 L CB -0.280 41.798 42.059 0.031 0.000 0.891 256 L HN 0.506 nan 8.230 nan 0.000 0.431 257 K N -0.063 120.365 120.400 0.047 0.000 2.103 257 K HA -0.001 4.295 4.320 -0.040 0.000 0.204 257 K C 2.137 178.793 176.600 0.094 0.000 1.052 257 K CA 1.316 57.638 56.287 0.058 0.000 0.945 257 K CB -0.492 32.026 32.500 0.029 0.000 0.722 257 K HN 0.266 nan 8.250 nan 0.000 0.443 258 A N 1.514 124.384 122.820 0.084 0.000 1.873 258 A HA -0.121 4.175 4.320 -0.040 0.000 0.215 258 A C 2.287 179.970 177.584 0.165 0.000 1.186 258 A CA 1.001 53.115 52.037 0.128 0.000 0.616 258 A CB -0.327 18.723 19.000 0.083 0.000 0.823 258 A HN 0.099 nan 8.150 nan 0.000 0.442 259 R N 0.119 120.685 120.500 0.109 0.000 2.094 259 R HA -0.150 4.166 4.340 -0.040 0.000 0.239 259 R C 1.970 178.318 176.300 0.080 0.000 1.137 259 R CA 1.879 58.032 56.100 0.088 0.000 0.943 259 R CB -0.730 29.609 30.300 0.065 0.000 0.850 259 R HN 0.670 nan 8.270 nan 0.000 0.433 260 N N -0.503 118.249 118.700 0.088 0.000 2.188 260 N HA -0.209 4.507 4.740 -0.040 0.000 0.184 260 N C 1.786 177.351 175.510 0.091 0.000 1.018 260 N CA 1.014 54.108 53.050 0.074 0.000 0.858 260 N CB -0.191 38.337 38.487 0.068 0.000 0.989 260 N HN 0.218 nan 8.380 nan 0.000 0.426 261 Y N 1.916 122.226 120.300 0.016 0.000 2.128 261 Y HA -0.197 4.333 4.550 -0.033 0.000 0.284 261 Y C 2.130 178.033 175.900 0.005 0.000 1.154 261 Y CA 1.141 59.251 58.100 0.016 0.000 1.149 261 Y CB -0.448 38.028 38.460 0.027 0.000 0.976 261 Y HN -0.046 nan 8.280 nan 0.000 0.505 262 L N 0.146 121.343 121.223 -0.042 0.000 2.013 262 L HA -0.266 4.050 4.340 -0.040 0.000 0.212 262 L C 2.432 179.197 176.870 -0.175 0.000 1.073 262 L CA 1.724 56.480 54.840 -0.139 0.000 0.753 262 L CB -1.393 40.653 42.059 -0.021 0.000 0.890 262 L HN 0.352 nan 8.230 nan 0.000 0.432 263 L N -0.932 120.232 121.223 -0.099 0.000 2.201 263 L HA -0.155 4.161 4.340 -0.040 0.000 0.212 263 L C 2.385 179.194 176.870 -0.101 0.000 1.105 263 L CA 1.232 56.024 54.840 -0.080 0.000 0.775 263 L CB -0.620 41.419 42.059 -0.033 0.000 0.913 263 L HN 0.417 nan 8.230 nan 0.000 0.440 264 S N -0.806 114.812 115.700 -0.136 0.000 2.603 264 S HA 0.017 4.463 4.470 -0.040 0.000 0.229 264 S C 0.654 175.139 174.600 -0.192 0.000 0.972 264 S CA -0.039 58.081 58.200 -0.134 0.000 0.935 264 S CB -0.274 62.865 63.200 -0.101 0.000 0.769 264 S HN 0.060 nan 8.310 nan 0.000 0.536 265 L N 2.814 123.883 121.223 -0.258 0.000 2.326 265 L HA 0.565 4.881 4.340 -0.040 0.000 0.278 265 L C -2.219 174.564 176.870 -0.145 0.000 1.092 265 L CA -2.245 52.449 54.840 -0.244 0.000 0.810 265 L CB 0.150 42.016 42.059 -0.322 0.000 1.153 265 L HN 0.046 nan 8.230 nan 0.000 0.439 266 P HA 0.083 nan 4.420 nan 0.000 0.271 266 P C -0.176 177.095 177.300 -0.049 0.000 1.218 266 P CA -0.281 62.788 63.100 -0.052 0.000 0.780 266 P CB 0.290 31.965 31.700 -0.041 0.000 0.901 267 H N 2.281 121.302 119.070 -0.082 0.000 2.998 267 H HA 0.058 4.591 4.556 -0.039 0.000 0.353 267 H C -0.285 174.992 175.328 -0.085 0.000 1.099 267 H CA 0.848 56.846 56.048 -0.083 0.000 1.393 267 H CB 0.576 30.297 29.762 -0.069 0.000 1.343 267 H HN 0.135 nan 8.280 nan 0.000 0.609 268 K N 2.459 122.532 120.400 -0.544 0.000 2.513 268 K HA 0.248 4.544 4.320 -0.040 0.000 0.251 268 K C -1.074 175.362 176.600 -0.272 0.000 0.939 268 K CA -0.618 55.500 56.287 -0.282 0.000 0.793 268 K CB 1.188 33.528 32.500 -0.266 0.000 1.241 268 K HN 0.666 nan 8.250 nan 0.000 0.431 269 N N 1.436 120.090 118.700 -0.078 0.000 2.530 269 N HA 0.134 4.850 4.740 -0.040 0.000 0.277 269 N C -0.838 174.610 175.510 -0.102 0.000 1.168 269 N CA -0.468 52.558 53.050 -0.040 0.000 0.979 269 N CB 0.817 39.294 38.487 -0.016 0.000 1.141 269 N HN 0.284 nan 8.380 nan 0.000 0.459 270 K N 2.169 122.509 120.400 -0.099 0.000 2.363 270 K HA 0.105 4.401 4.320 -0.040 0.000 0.289 270 K C -0.937 175.554 176.600 -0.182 0.000 1.063 270 K CA -0.367 55.831 56.287 -0.149 0.000 0.967 270 K CB 0.218 32.642 32.500 -0.127 0.000 0.987 270 K HN 0.240 nan 8.250 nan 0.000 0.473 271 V N 7.991 127.766 119.914 -0.232 0.000 2.446 271 V HA 0.090 4.186 4.120 -0.040 0.000 0.276 271 V C -1.910 173.959 176.094 -0.374 0.000 1.030 271 V CA -1.476 60.675 62.300 -0.249 0.000 1.033 271 V CB 0.399 32.082 31.823 -0.233 0.000 0.993 271 V HN 0.838 nan 8.190 nan 0.000 0.477 272 P HA 0.026 nan 4.420 nan 0.000 0.267 272 P C 0.172 177.359 177.300 -0.188 0.000 1.200 272 P CA 0.127 63.088 63.100 -0.230 0.000 0.772 272 P CB 0.436 32.086 31.700 -0.082 0.000 0.855 273 W N 1.303 122.632 121.300 0.049 0.000 2.402 273 W HA -0.159 4.476 4.660 -0.041 0.000 0.286 273 W C 1.937 178.526 176.519 0.117 0.000 1.221 273 W CA 0.915 58.325 57.345 0.109 0.000 1.257 273 W CB -0.702 28.837 29.460 0.132 0.000 1.120 273 W HN 0.430 nan 8.180 nan 0.000 0.551 274 N N 0.575 119.433 118.700 0.264 0.000 2.467 274 N HA -0.061 4.655 4.740 -0.040 0.000 0.184 274 N C 1.301 176.861 175.510 0.083 0.000 1.106 274 N CA 0.739 53.897 53.050 0.179 0.000 0.892 274 N CB -0.666 37.900 38.487 0.132 0.000 0.969 274 N HN 0.177 nan 8.380 nan 0.000 0.454 275 R N -0.200 120.313 120.500 0.021 0.000 2.173 275 R HA 0.252 4.568 4.340 -0.040 0.000 0.208 275 R C 1.680 177.909 176.300 -0.118 0.000 1.035 275 R CA 0.302 56.376 56.100 -0.044 0.000 1.004 275 R CB -0.033 30.228 30.300 -0.065 0.000 0.917 275 R HN 0.261 nan 8.270 nan 0.000 0.462 276 L N -0.547 120.552 121.223 -0.206 0.000 2.270 276 L HA 0.065 4.381 4.340 -0.040 0.000 0.210 276 L C 0.021 176.466 176.870 -0.709 0.000 1.104 276 L CA 0.768 55.287 54.840 -0.535 0.000 0.804 276 L CB 0.322 41.897 42.059 -0.807 0.000 0.937 276 L HN 0.016 nan 8.230 nan 0.000 0.450 277 F N -0.826 119.164 119.950 0.067 0.000 2.646 277 F HA 0.311 4.814 4.527 -0.041 0.000 0.336 277 F C -1.638 174.183 175.800 0.035 0.000 1.437 277 F CA -2.071 55.954 58.000 0.042 0.000 1.142 277 F CB 0.119 39.139 39.000 0.034 0.000 1.530 277 F HN -0.179 nan 8.300 nan 0.000 0.591 278 P HA -0.148 nan 4.420 nan 0.000 0.221 278 P C 0.179 177.533 177.300 0.089 0.000 1.145 278 P CA 1.517 64.670 63.100 0.089 0.000 0.795 278 P CB 0.290 32.018 31.700 0.046 0.000 0.775 279 N N -1.062 117.701 118.700 0.105 0.000 2.184 279 N HA 0.240 4.956 4.740 -0.040 0.000 0.206 279 N C 0.320 175.867 175.510 0.062 0.000 1.151 279 N CA -0.428 52.665 53.050 0.071 0.000 0.878 279 N CB 0.401 38.924 38.487 0.060 0.000 1.014 279 N HN 0.055 nan 8.380 nan 0.000 0.512 280 A N 0.939 123.803 122.820 0.074 0.000 2.371 280 A HA 0.079 4.375 4.320 -0.040 0.000 0.257 280 A C 0.050 177.628 177.584 -0.009 0.000 1.089 280 A CA -0.295 51.745 52.037 0.005 0.000 0.794 280 A CB 0.324 19.286 19.000 -0.063 0.000 1.029 280 A HN 0.120 nan 8.150 nan 0.000 0.488 281 D N 1.658 122.040 120.400 -0.030 0.000 2.581 281 D HA -0.039 4.577 4.640 -0.040 0.000 0.238 281 D C 1.693 177.952 176.300 -0.068 0.000 1.145 281 D CA 1.060 55.052 54.000 -0.014 0.000 0.866 281 D CB 0.693 41.520 40.800 0.045 0.000 1.151 281 D HN 0.577 nan 8.370 nan 0.000 0.500 282 S N 4.043 119.738 115.700 -0.008 0.000 2.399 282 S HA -0.201 4.245 4.470 -0.040 0.000 0.231 282 S C 1.568 176.159 174.600 -0.015 0.000 1.022 282 S CA 0.875 59.075 58.200 0.000 0.000 0.983 282 S CB -0.053 63.168 63.200 0.035 0.000 0.803 282 S HN 0.533 nan 8.310 nan 0.000 0.480 283 K N 1.575 121.986 120.400 0.019 0.000 2.097 283 K HA 0.069 4.366 4.320 -0.040 0.000 0.206 283 K C 2.569 179.102 176.600 -0.113 0.000 1.049 283 K CA 1.180 57.528 56.287 0.102 0.000 0.933 283 K CB -0.565 32.084 32.500 0.248 0.000 0.717 283 K HN 0.515 nan 8.250 nan 0.000 0.442 284 A N 1.528 124.011 122.820 -0.562 0.000 1.933 284 A HA -0.121 4.175 4.320 -0.040 0.000 0.218 284 A C 2.114 179.309 177.584 -0.649 0.000 1.175 284 A CA 1.208 52.570 52.037 -1.124 0.000 0.628 284 A CB -0.562 17.640 19.000 -1.330 0.000 0.814 284 A HN 0.147 nan 8.150 nan 0.000 0.444 285 L N -0.893 120.076 121.223 -0.422 0.000 2.109 285 L HA -0.165 4.151 4.340 -0.040 0.000 0.207 285 L C 2.376 179.045 176.870 -0.334 0.000 1.086 285 L CA 1.733 56.353 54.840 -0.366 0.000 0.760 285 L CB -0.623 41.373 42.059 -0.104 0.000 0.910 285 L HN 0.462 nan 8.230 nan 0.000 0.437 286 D N 0.295 120.603 120.400 -0.153 0.000 2.123 286 D HA -0.238 4.378 4.640 -0.040 0.000 0.196 286 D C 2.097 178.294 176.300 -0.171 0.000 0.992 286 D CA 1.025 55.003 54.000 -0.037 0.000 0.833 286 D CB 0.106 40.995 40.800 0.148 0.000 0.954 286 D HN 0.061 nan 8.370 nan 0.000 0.455 287 L N 0.041 120.997 121.223 -0.445 0.000 2.046 287 L HA -0.036 4.280 4.340 -0.040 0.000 0.208 287 L C 2.103 178.700 176.870 -0.456 0.000 1.077 287 L CA 1.307 55.749 54.840 -0.663 0.000 0.747 287 L CB -0.970 40.594 42.059 -0.825 0.000 0.896 287 L HN 0.213 nan 8.230 nan 0.000 0.432 288 L N -0.142 120.746 121.223 -0.557 0.000 2.013 288 L HA -0.276 4.040 4.340 -0.040 0.000 0.212 288 L C 2.205 178.667 176.870 -0.681 0.000 1.073 288 L CA 2.298 56.723 54.840 -0.692 0.000 0.753 288 L CB -1.018 40.459 42.059 -0.971 0.000 0.890 288 L HN 0.480 nan 8.230 nan 0.000 0.432 289 D N -0.712 119.308 120.400 -0.633 0.000 2.116 289 D HA -0.242 4.374 4.640 -0.040 0.000 0.193 289 D C 2.096 178.404 176.300 0.014 0.000 0.998 289 D CA 1.709 55.620 54.000 -0.148 0.000 0.836 289 D CB 0.009 40.880 40.800 0.120 0.000 0.951 289 D HN 0.363 nan 8.370 nan 0.000 0.449 290 K N -0.851 119.522 120.400 -0.046 0.000 2.217 290 K HA 0.014 4.310 4.320 -0.040 0.000 0.202 290 K C 2.168 178.773 176.600 0.009 0.000 1.051 290 K CA 0.713 57.013 56.287 0.022 0.000 0.952 290 K CB 0.024 32.537 32.500 0.022 0.000 0.736 290 K HN 0.308 nan 8.250 nan 0.000 0.453 291 M N 0.301 119.847 119.600 -0.090 0.000 2.287 291 M HA -0.008 4.448 4.480 -0.040 0.000 0.266 291 M C 0.869 177.110 176.300 -0.098 0.000 1.079 291 M CA 1.031 56.280 55.300 -0.086 0.000 1.146 291 M CB 0.118 32.614 32.600 -0.172 0.000 1.374 291 M HN 0.013 nan 8.290 nan 0.000 0.435 292 L N 1.278 122.393 121.223 -0.181 0.000 2.865 292 L HA 0.196 4.512 4.340 -0.040 0.000 0.233 292 L C -0.343 176.671 176.870 0.241 0.000 1.320 292 L CA -0.215 54.452 54.840 -0.289 0.000 1.225 292 L CB -0.635 41.266 42.059 -0.263 0.000 1.542 292 L HN 0.016 nan 8.230 nan 0.000 0.432 293 T N -0.351 114.436 114.554 0.388 0.000 2.771 293 T HA 0.151 4.477 4.350 -0.040 0.000 0.281 293 T C 0.670 175.698 174.700 0.547 0.000 0.982 293 T CA -0.357 61.998 62.100 0.425 0.000 0.978 293 T CB 1.454 70.485 68.868 0.271 0.000 0.930 293 T HN 0.215 nan 8.240 nan 0.000 0.447 294 F N 3.929 124.081 119.950 0.336 0.000 2.026 294 F HA -0.063 4.440 4.527 -0.039 0.000 0.296 294 F C 1.480 177.301 175.800 0.035 0.000 1.133 294 F CA 1.218 59.312 58.000 0.157 0.000 1.188 294 F CB 0.027 39.077 39.000 0.083 0.000 0.968 294 F HN 0.449 nan 8.300 nan 0.000 0.476 295 N N 1.397 120.241 118.700 0.241 0.000 2.440 295 N HA -0.018 4.698 4.740 -0.040 0.000 0.265 295 N C -2.051 173.436 175.510 -0.038 0.000 1.239 295 N CA -1.135 51.961 53.050 0.077 0.000 0.909 295 N CB 1.101 39.697 38.487 0.182 0.000 1.066 295 N HN 0.021 nan 8.380 nan 0.000 0.474 296 P HA -0.009 nan 4.420 nan 0.000 0.225 296 P C 0.204 177.405 177.300 -0.165 0.000 1.156 296 P CA 1.241 64.200 63.100 -0.234 0.000 0.787 296 P CB 0.173 31.646 31.700 -0.379 0.000 0.802 297 H N -0.745 118.355 119.070 0.049 0.000 2.482 297 H HA 0.136 4.668 4.556 -0.040 0.000 0.286 297 H C 1.492 176.862 175.328 0.070 0.000 1.017 297 H CA 0.751 56.832 56.048 0.054 0.000 1.322 297 H CB -0.110 29.681 29.762 0.048 0.000 1.426 297 H HN 0.058 nan 8.280 nan 0.000 0.546 298 K N 0.788 121.295 120.400 0.178 0.000 2.444 298 K HA 0.062 4.358 4.320 -0.040 0.000 0.193 298 K C 0.487 177.169 176.600 0.138 0.000 1.024 298 K CA -0.153 56.226 56.287 0.152 0.000 1.077 298 K CB 0.444 33.038 32.500 0.156 0.000 0.833 298 K HN 0.102 nan 8.250 nan 0.000 0.517 299 R N 1.606 122.182 120.500 0.127 0.000 2.390 299 R HA 0.190 4.506 4.340 -0.040 0.000 0.291 299 R C -0.185 176.181 176.300 0.110 0.000 1.070 299 R CA -0.263 55.915 56.100 0.131 0.000 1.014 299 R CB 0.511 30.895 30.300 0.141 0.000 1.007 299 R HN 0.062 nan 8.270 nan 0.000 0.466 300 I N 3.336 123.965 120.570 0.097 0.000 2.710 300 I HA -0.080 4.066 4.170 -0.040 0.000 0.286 300 I C 0.180 176.350 176.117 0.089 0.000 1.181 300 I CA 0.704 62.055 61.300 0.084 0.000 1.430 300 I CB 0.439 38.476 38.000 0.061 0.000 1.367 300 I HN 0.639 nan 8.210 nan 0.000 0.577 301 E N 5.124 125.379 120.200 0.090 0.000 2.280 301 E HA 0.077 4.403 4.350 -0.040 0.000 0.261 301 E C 0.606 177.271 176.600 0.107 0.000 1.088 301 E CA -0.570 55.891 56.400 0.101 0.000 0.915 301 E CB 1.779 31.534 29.700 0.092 0.000 1.141 301 E HN 0.564 nan 8.360 nan 0.000 0.433 302 V N 1.567 121.565 119.914 0.139 0.000 2.343 302 V HA -0.247 3.849 4.120 -0.040 0.000 0.247 302 V C 1.744 177.903 176.094 0.107 0.000 1.051 302 V CA 2.067 64.441 62.300 0.123 0.000 1.036 302 V CB -0.319 31.593 31.823 0.149 0.000 0.654 302 V HN 0.629 nan 8.190 nan 0.000 0.451 303 E N -0.830 119.440 120.200 0.117 0.000 2.106 303 E HA -0.264 4.062 4.350 -0.040 0.000 0.192 303 E C 2.236 178.896 176.600 0.099 0.000 0.984 303 E CA 1.451 57.929 56.400 0.130 0.000 0.806 303 E CB -0.050 29.728 29.700 0.129 0.000 0.750 303 E HN 0.700 nan 8.360 nan 0.000 0.458 304 Q N 0.043 119.890 119.800 0.078 0.000 2.137 304 Q HA -0.022 4.294 4.340 -0.040 0.000 0.198 304 Q C 2.125 178.156 176.000 0.052 0.000 0.960 304 Q CA 1.054 56.889 55.803 0.053 0.000 0.847 304 Q CB -0.012 28.767 28.738 0.069 0.000 0.915 304 Q HN 0.203 nan 8.270 nan 0.000 0.448 305 A N 0.901 123.760 122.820 0.066 0.000 1.883 305 A HA -0.193 4.103 4.320 -0.040 0.000 0.217 305 A C 2.042 179.665 177.584 0.065 0.000 1.186 305 A CA 1.257 53.330 52.037 0.060 0.000 0.624 305 A CB -0.784 18.243 19.000 0.044 0.000 0.822 305 A HN 0.320 nan 8.150 nan 0.000 0.444 306 L N -0.959 120.303 121.223 0.064 0.000 2.083 306 L HA -0.167 4.149 4.340 -0.040 0.000 0.209 306 L C 2.699 179.392 176.870 -0.294 0.000 1.083 306 L CA 1.045 55.943 54.840 0.096 0.000 0.752 306 L CB -0.290 41.946 42.059 0.294 0.000 0.899 306 L HN 0.429 nan 8.230 nan 0.000 0.433 307 A N -2.293 120.214 122.820 -0.523 0.000 2.278 307 A HA -0.046 4.250 4.320 -0.040 0.000 0.212 307 A C 0.868 178.240 177.584 -0.354 0.000 1.213 307 A CA -0.138 51.346 52.037 -0.920 0.000 0.840 307 A CB -0.742 17.918 19.000 -0.568 0.000 0.866 307 A HN 0.320 nan 8.150 nan 0.000 0.489 308 H N 0.579 119.522 119.070 -0.211 0.000 2.790 308 H HA 0.100 4.632 4.556 -0.040 0.000 0.358 308 H C -1.695 173.603 175.328 -0.049 0.000 1.103 308 H CA -1.117 54.887 56.048 -0.074 0.000 1.426 308 H CB 1.165 30.929 29.762 0.003 0.000 1.424 308 H HN 0.015 nan 8.280 nan 0.000 0.599 309 P HA -0.209 nan 4.420 nan 0.000 0.216 309 P C 1.231 178.611 177.300 0.134 0.000 1.150 309 P CA 1.237 64.281 63.100 -0.093 0.000 0.843 309 P CB -0.236 31.354 31.700 -0.182 0.000 0.787 310 Y N 0.473 120.944 120.300 0.286 0.000 2.193 310 Y HA -0.159 4.367 4.550 -0.040 0.000 0.285 310 Y C 1.547 177.524 175.900 0.129 0.000 1.166 310 Y CA 1.431 59.649 58.100 0.197 0.000 1.181 310 Y CB -0.987 37.575 38.460 0.169 0.000 0.976 310 Y HN -0.134 nan 8.280 nan 0.000 0.520 311 L N 0.163 121.387 121.223 0.001 0.000 2.728 311 L HA 0.110 4.426 4.340 -0.040 0.000 0.235 311 L C 1.918 178.772 176.870 -0.028 0.000 1.197 311 L CA 0.175 54.990 54.840 -0.043 0.000 0.992 311 L CB -0.371 41.785 42.059 0.162 0.000 1.263 311 L HN 0.165 nan 8.230 nan 0.000 0.484 312 E N 1.569 121.728 120.200 -0.069 0.000 2.147 312 E HA -0.317 4.009 4.350 -0.040 0.000 0.199 312 E C 1.902 178.423 176.600 -0.133 0.000 1.005 312 E CA 2.067 58.433 56.400 -0.057 0.000 0.810 312 E CB 0.169 29.828 29.700 -0.068 0.000 0.736 312 E HN 0.745 nan 8.360 nan 0.000 0.460 313 Q N -1.618 117.984 119.800 -0.330 0.000 2.389 313 Q HA -0.113 4.203 4.340 -0.040 0.000 0.204 313 Q C 0.952 176.542 176.000 -0.684 0.000 0.944 313 Q CA 0.943 56.426 55.803 -0.533 0.000 0.908 313 Q CB 0.017 28.322 28.738 -0.722 0.000 1.002 313 Q HN 0.357 nan 8.270 nan 0.000 0.493 314 Y N -1.151 118.967 120.300 -0.303 0.000 2.535 314 Y HA 0.151 4.677 4.550 -0.040 0.000 0.266 314 Y C 0.273 175.838 175.900 -0.557 0.000 1.088 314 Y CA -1.263 56.475 58.100 -0.604 0.000 1.285 314 Y CB -0.046 37.757 38.460 -1.095 0.000 1.166 314 Y HN 0.090 nan 8.280 nan 0.000 0.525 315 Y N 3.240 123.413 120.300 -0.211 0.000 2.802 315 Y HA 0.149 4.675 4.550 -0.040 0.000 0.333 315 Y C -0.396 175.531 175.900 0.046 0.000 1.244 315 Y CA -0.103 58.028 58.100 0.051 0.000 1.558 315 Y CB 0.034 38.543 38.460 0.082 0.000 1.233 315 Y HN 0.107 nan 8.280 nan 0.000 0.547 316 D N 8.420 128.663 120.400 -0.261 0.000 2.411 316 D HA 0.259 4.875 4.640 -0.040 0.000 0.239 316 D C -2.513 173.628 176.300 -0.265 0.000 1.307 316 D CA -1.841 51.991 54.000 -0.281 0.000 0.930 316 D CB 1.402 42.156 40.800 -0.077 0.000 1.395 316 D HN 0.238 nan 8.370 nan 0.000 0.536 317 P HA -0.071 nan 4.420 nan 0.000 0.226 317 P C 1.229 178.482 177.300 -0.078 0.000 1.153 317 P CA 0.734 63.696 63.100 -0.230 0.000 0.777 317 P CB 0.178 31.736 31.700 -0.236 0.000 0.794 318 S N -1.629 114.023 115.700 -0.080 0.000 2.481 318 S HA -0.077 4.369 4.470 -0.040 0.000 0.231 318 S C 1.184 175.778 174.600 -0.009 0.000 0.996 318 S CA 0.833 59.014 58.200 -0.031 0.000 0.942 318 S CB -0.748 62.433 63.200 -0.032 0.000 0.768 318 S HN 0.022 nan 8.310 nan 0.000 0.520 319 D N 1.221 121.619 120.400 -0.004 0.000 2.772 319 D HA 0.280 4.896 4.640 -0.040 0.000 0.272 319 D C -0.766 175.570 176.300 0.061 0.000 1.314 319 D CA -0.158 53.858 54.000 0.026 0.000 0.835 319 D CB 0.125 40.948 40.800 0.038 0.000 1.080 319 D HN 0.391 nan 8.370 nan 0.000 0.482 320 E N 0.869 121.108 120.200 0.065 0.000 3.132 320 E HA 0.260 4.587 4.350 -0.040 0.000 0.241 320 E C -2.442 174.240 176.600 0.137 0.000 1.196 320 E CA -1.735 54.732 56.400 0.112 0.000 0.869 320 E CB 1.444 31.217 29.700 0.122 0.000 1.387 320 E HN 0.159 nan 8.360 nan 0.000 0.393 321 P HA 0.073 nan 4.420 nan 0.000 0.269 321 P C -0.345 177.141 177.300 0.311 0.000 1.215 321 P CA -0.056 63.153 63.100 0.181 0.000 0.780 321 P CB 0.525 32.297 31.700 0.121 0.000 0.898 322 I N -1.564 119.151 120.570 0.242 0.000 2.863 322 I HA 0.787 4.933 4.170 -0.040 0.000 0.311 322 I C -0.119 176.082 176.117 0.140 0.000 1.026 322 I CA -1.705 59.699 61.300 0.174 0.000 1.077 322 I CB 1.746 39.787 38.000 0.069 0.000 1.262 322 I HN 0.225 nan 8.210 nan 0.000 0.461 323 A N 2.680 125.368 122.820 -0.220 0.000 2.531 323 A HA 0.125 4.421 4.320 -0.040 0.000 0.236 323 A C 0.824 178.409 177.584 0.001 0.000 1.062 323 A CA 0.048 51.961 52.037 -0.205 0.000 0.760 323 A CB -0.039 18.757 19.000 -0.339 0.000 0.995 323 A HN 0.905 nan 8.150 nan 0.000 0.501 324 E N 0.886 121.122 120.200 0.060 0.000 2.072 324 E HA 0.208 4.534 4.350 -0.040 0.000 0.190 324 E C 0.689 177.306 176.600 0.029 0.000 0.982 324 E CA 1.624 58.054 56.400 0.051 0.000 0.803 324 E CB 0.014 29.749 29.700 0.058 0.000 0.755 324 E HN 0.806 nan 8.360 nan 0.000 0.453 325 A N 1.016 123.852 122.820 0.026 0.000 2.422 325 A HA 0.534 4.830 4.320 -0.040 0.000 0.302 325 A C -2.602 175.012 177.584 0.050 0.000 1.041 325 A CA -1.605 50.442 52.037 0.016 0.000 0.708 325 A CB 0.815 19.805 19.000 -0.017 0.000 1.257 325 A HN -0.097 nan 8.150 nan 0.000 0.414 326 P HA 0.306 nan 4.420 nan 0.000 0.271 326 P C -0.455 176.955 177.300 0.184 0.000 1.218 326 P CA 0.081 63.273 63.100 0.153 0.000 0.780 326 P CB 0.307 32.072 31.700 0.109 0.000 0.901 327 F N 1.585 121.573 119.950 0.064 0.000 2.535 327 F HA 0.211 4.714 4.527 -0.040 0.000 0.332 327 F C 1.538 177.371 175.800 0.056 0.000 1.208 327 F CA 0.607 58.640 58.000 0.056 0.000 1.330 327 F CB 0.525 39.600 39.000 0.125 0.000 1.167 327 F HN 0.098 nan 8.300 nan 0.000 0.597 328 K N 3.277 123.794 120.400 0.195 0.000 2.690 328 K HA 0.190 4.486 4.320 -0.040 0.000 0.264 328 K C -1.452 175.243 176.600 0.159 0.000 1.040 328 K CA -0.615 55.776 56.287 0.172 0.000 0.946 328 K CB 0.671 33.222 32.500 0.085 0.000 1.268 328 K HN 0.415 nan 8.250 nan 0.000 0.473 329 F N 3.828 123.853 119.950 0.125 0.000 2.578 329 F HA -0.053 4.455 4.527 -0.032 0.000 0.381 329 F C 1.689 177.529 175.800 0.067 0.000 1.069 329 F CA 0.565 58.640 58.000 0.125 0.000 1.231 329 F CB 0.781 39.853 39.000 0.121 0.000 1.086 329 F HN 0.461 nan 8.300 nan 0.000 0.564 330 D N 4.008 124.372 120.400 -0.060 0.000 2.323 330 D HA -0.074 4.542 4.640 -0.040 0.000 0.239 330 D C 0.792 177.169 176.300 0.129 0.000 1.129 330 D CA 0.491 54.489 54.000 -0.002 0.000 0.865 330 D CB -0.140 40.593 40.800 -0.112 0.000 0.913 330 D HN 0.703 nan 8.370 nan 0.000 0.517 331 M N -2.038 117.768 119.600 0.344 0.000 2.004 331 M HA 0.125 4.581 4.480 -0.040 0.000 0.397 331 M C -0.043 176.392 176.300 0.225 0.000 0.818 331 M CA -0.523 54.948 55.300 0.285 0.000 1.150 331 M CB 0.563 33.343 32.600 0.299 0.000 2.281 331 M HN -0.135 nan 8.290 nan 0.000 0.777 332 E N 3.319 123.678 120.200 0.265 0.000 2.570 332 E HA -0.128 4.199 4.350 -0.040 0.000 0.274 332 E C 0.504 177.135 176.600 0.051 0.000 1.073 332 E CA 1.107 57.554 56.400 0.077 0.000 1.005 332 E CB 0.339 30.086 29.700 0.079 0.000 1.008 332 E HN 0.696 nan 8.360 nan 0.000 0.460 333 L N 0.788 122.021 121.223 0.018 0.000 4.496 333 L HA -0.408 3.908 4.340 -0.040 0.000 0.419 333 L C 0.691 177.573 176.870 0.021 0.000 1.139 333 L CA 1.107 55.960 54.840 0.022 0.000 0.975 333 L CB -1.479 40.594 42.059 0.024 0.000 2.099 333 L HN 0.879 nan 8.230 nan 0.000 0.818 334 D N 0.031 120.444 120.400 0.021 0.000 1.446 334 D HA -0.384 4.233 4.640 -0.040 0.000 0.629 334 D C 0.924 177.236 176.300 0.020 0.000 0.638 334 D CA 1.898 55.913 54.000 0.025 0.000 1.738 334 D CB -0.648 40.159 40.800 0.011 0.000 0.375 334 D HN 0.521 nan 8.370 nan 0.000 0.215 335 D N -2.788 117.617 120.400 0.008 0.000 3.070 335 D HA -0.146 4.470 4.640 -0.040 0.000 0.220 335 D C -0.664 175.640 176.300 0.006 0.000 1.176 335 D CA 0.615 54.617 54.000 0.003 0.000 0.924 335 D CB -0.753 40.049 40.800 0.003 0.000 1.124 335 D HN 0.202 nan 8.370 nan 0.000 0.411 336 L N 0.829 122.061 121.223 0.015 0.000 2.453 336 L HA 0.277 4.593 4.340 -0.040 0.000 0.272 336 L C -1.368 175.510 176.870 0.014 0.000 1.182 336 L CA -1.171 53.682 54.840 0.021 0.000 0.858 336 L CB -0.278 41.803 42.059 0.038 0.000 1.120 336 L HN -0.084 nan 8.230 nan 0.000 0.474 337 P HA 0.103 nan 4.420 nan 0.000 0.272 337 P C 0.086 177.397 177.300 0.019 0.000 1.240 337 P CA -0.391 62.712 63.100 0.004 0.000 0.791 337 P CB 0.724 32.423 31.700 -0.002 0.000 0.978 338 K N 0.890 121.302 120.400 0.020 0.000 2.009 338 K HA -0.203 4.093 4.320 -0.040 0.000 0.210 338 K C 1.926 178.556 176.600 0.050 0.000 1.049 338 K CA 1.826 58.145 56.287 0.054 0.000 0.929 338 K CB -0.404 32.133 32.500 0.062 0.000 0.714 338 K HN 0.413 nan 8.250 nan 0.000 0.440 339 E N 0.793 121.001 120.200 0.013 0.000 2.219 339 E HA -0.162 4.164 4.350 -0.040 0.000 0.198 339 E C 1.903 178.494 176.600 -0.015 0.000 0.998 339 E CA 1.057 57.445 56.400 -0.020 0.000 0.818 339 E CB 0.139 29.820 29.700 -0.033 0.000 0.741 339 E HN 0.082 nan 8.360 nan 0.000 0.477 340 K N 0.152 120.558 120.400 0.009 0.000 2.076 340 K HA 0.000 4.296 4.320 -0.040 0.000 0.204 340 K C 2.000 178.629 176.600 0.049 0.000 1.051 340 K CA 0.709 57.009 56.287 0.021 0.000 0.949 340 K CB -0.221 32.293 32.500 0.024 0.000 0.726 340 K HN 0.186 nan 8.250 nan 0.000 0.443 341 L N 0.998 122.262 121.223 0.068 0.000 2.017 341 L HA -0.164 4.152 4.340 -0.040 0.000 0.208 341 L C 2.643 179.596 176.870 0.138 0.000 1.073 341 L CA 1.381 56.286 54.840 0.107 0.000 0.745 341 L CB -0.439 41.689 42.059 0.116 0.000 0.894 341 L HN 0.185 nan 8.230 nan 0.000 0.432 342 K N 0.028 120.502 120.400 0.123 0.000 2.127 342 K HA -0.279 4.017 4.320 -0.040 0.000 0.208 342 K C 2.150 178.772 176.600 0.036 0.000 1.047 342 K CA 1.693 58.014 56.287 0.057 0.000 0.927 342 K CB -0.056 32.349 32.500 -0.158 0.000 0.716 342 K HN 0.232 nan 8.250 nan 0.000 0.450 343 E N 0.711 120.928 120.200 0.028 0.000 2.047 343 E HA -0.167 4.159 4.350 -0.040 0.000 0.191 343 E C 2.118 178.802 176.600 0.141 0.000 0.987 343 E CA 1.162 57.591 56.400 0.049 0.000 0.799 343 E CB -0.068 29.640 29.700 0.012 0.000 0.752 343 E HN 0.373 nan 8.360 nan 0.000 0.449 344 L N 0.502 121.799 121.223 0.123 0.000 2.093 344 L HA -0.152 4.164 4.340 -0.040 0.000 0.208 344 L C 2.643 179.606 176.870 0.156 0.000 1.085 344 L CA 0.741 55.658 54.840 0.129 0.000 0.755 344 L CB -0.373 41.757 42.059 0.119 0.000 0.904 344 L HN 0.126 nan 8.230 nan 0.000 0.435 345 I N -0.887 119.796 120.570 0.189 0.000 2.208 345 I HA -0.337 3.809 4.170 -0.040 0.000 0.245 345 I C 2.489 178.740 176.117 0.223 0.000 1.097 345 I CA 1.486 62.919 61.300 0.221 0.000 1.363 345 I CB -0.298 37.894 38.000 0.320 0.000 1.051 345 I HN 0.149 nan 8.210 nan 0.000 0.413 346 F N 1.758 121.744 119.950 0.059 0.000 2.134 346 F HA -0.209 4.294 4.527 -0.041 0.000 0.299 346 F C 2.415 178.241 175.800 0.043 0.000 1.097 346 F CA 1.776 59.796 58.000 0.033 0.000 1.264 346 F CB -0.155 38.830 39.000 -0.024 0.000 1.001 346 F HN 0.020 nan 8.300 nan 0.000 0.479 347 E N -0.539 119.748 120.200 0.145 0.000 2.107 347 E HA -0.225 4.101 4.350 -0.040 0.000 0.191 347 E C 1.945 178.543 176.600 -0.003 0.000 0.982 347 E CA 1.239 57.666 56.400 0.045 0.000 0.809 347 E CB -0.119 29.632 29.700 0.085 0.000 0.756 347 E HN 0.310 nan 8.360 nan 0.000 0.459 348 E N -0.140 120.085 120.200 0.040 0.000 2.216 348 E HA -0.087 4.239 4.350 -0.040 0.000 0.192 348 E C 1.751 178.384 176.600 0.054 0.000 0.988 348 E CA 1.410 57.836 56.400 0.044 0.000 0.834 348 E CB 0.081 29.829 29.700 0.080 0.000 0.772 348 E HN 0.267 nan 8.360 nan 0.000 0.479 349 T N -2.595 111.987 114.554 0.047 0.000 3.148 349 T HA 0.235 4.561 4.350 -0.040 0.000 0.253 349 T C 1.752 176.468 174.700 0.027 0.000 1.134 349 T CA 0.464 62.618 62.100 0.091 0.000 1.051 349 T CB 0.191 69.099 68.868 0.067 0.000 0.959 349 T HN 0.142 nan 8.240 nan 0.000 0.525 350 A N 2.078 124.837 122.820 -0.102 0.000 2.015 350 A HA 0.067 4.363 4.320 -0.040 0.000 0.219 350 A C 2.414 179.927 177.584 -0.117 0.000 1.163 350 A CA 1.143 53.085 52.037 -0.158 0.000 0.646 350 A CB -0.764 18.120 19.000 -0.193 0.000 0.806 350 A HN 0.498 nan 8.150 nan 0.000 0.448 351 R N -1.432 118.975 120.500 -0.156 0.000 2.174 351 R HA -0.212 4.104 4.340 -0.040 0.000 0.253 351 R C 0.848 176.885 176.300 -0.438 0.000 1.165 351 R CA 2.138 58.032 56.100 -0.343 0.000 0.984 351 R CB -0.357 29.630 30.300 -0.522 0.000 0.873 351 R HN 0.560 nan 8.270 nan 0.000 0.456 352 F N -0.240 119.683 119.950 -0.045 0.000 2.695 352 F HA 0.197 4.699 4.527 -0.041 0.000 0.303 352 F C 0.716 176.498 175.800 -0.030 0.000 1.091 352 F CA -0.466 57.518 58.000 -0.026 0.000 1.300 352 F CB 0.396 39.391 39.000 -0.010 0.000 1.071 352 F HN -0.128 nan 8.300 nan 0.000 0.578 353 Q N 2.160 122.000 119.800 0.067 0.000 2.340 353 Q HA 0.211 4.527 4.340 -0.040 0.000 0.249 353 Q C -1.488 174.522 176.000 0.017 0.000 0.957 353 Q CA -1.351 54.469 55.803 0.028 0.000 0.882 353 Q CB 0.330 29.046 28.738 -0.038 0.000 1.235 353 Q HN 0.124 nan 8.270 nan 0.000 0.439 354 P HA 0.000 nan 4.420 nan 0.000 0.216 354 P CA 0.000 63.108 63.100 0.014 0.000 0.800 354 P CB 0.000 31.711 31.700 0.018 0.000 0.726