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 1gyh_1_A DATA FIRST_RESID 30 DATA SEQUENCE GAKQVDVHDP VMTREGDTWY LFSTGPGITI YSSKDRVNWR YSDRAFATEP DATA SEQUENCE TWAKRVSPSF DGHLWAPDIY QHKGLFYLYY SVSAFGKNTS AIGVTVNKTL DATA SEQUENCE NPASPDYRWE DKGIVIESVP QRDLWNAIAP AIIADDHGQV WMSFGSFWGG DATA SEQUENCE LKLFKLNDDL TRPAEPQEWH SIAKLERSVL MDDSQAGSAQ IEAPFILRKG DATA SEQUENCE DYYYLFASWG LCCRKGDSTY HLVVGRSKQV TGPYLDKTGR DMNQGGGSLL DATA SEQUENCE IKGNKRWVGL GHNSAYTWDG KDYLVLHAYE AADNYLQKLK ILNLHWDGEG DATA SEQUENCE WPQVDEKELD SYISQRLK 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 30 G HA2 0.000 nan 3.960 nan 0.000 0.244 30 G HA3 0.000 4.344 3.960 0.640 0.000 0.244 30 G C 0.000 174.908 174.900 0.014 0.000 0.946 30 G CA 0.000 45.110 45.100 0.017 0.000 0.502 31 A N -1.352 121.476 122.820 0.013 0.000 3.490 31 A HA 0.202 4.906 4.320 0.640 0.000 0.214 31 A C 0.373 177.965 177.584 0.014 0.000 1.462 31 A CA 0.932 52.974 52.037 0.010 0.000 1.228 31 A CB -0.648 18.359 19.000 0.011 0.000 0.793 31 A HN 0.451 nan 8.150 nan 0.000 0.404 32 K N 1.169 121.583 120.400 0.023 0.000 2.123 32 K HA 0.572 5.276 4.320 0.640 0.000 0.248 32 K C -0.314 176.306 176.600 0.034 0.000 0.969 32 K CA -0.606 55.699 56.287 0.029 0.000 0.882 32 K CB 1.021 33.541 32.500 0.034 0.000 1.080 32 K HN 0.511 nan 8.250 nan 0.000 0.441 33 Q N 0.891 120.718 119.800 0.045 0.000 2.421 33 Q HA 0.073 4.797 4.340 0.640 0.000 0.255 33 Q C -0.237 175.786 176.000 0.038 0.000 1.013 33 Q CA -0.256 55.578 55.803 0.051 0.000 0.895 33 Q CB 1.205 30.000 28.738 0.095 0.000 1.271 33 Q HN 0.354 nan 8.270 nan 0.000 0.460 34 V N 2.919 122.836 119.914 0.005 0.000 2.508 34 V HA 0.069 4.573 4.120 0.640 0.000 0.281 34 V C -0.514 175.546 176.094 -0.058 0.000 1.041 34 V CA -0.513 61.736 62.300 -0.085 0.000 1.016 34 V CB 0.811 32.459 31.823 -0.291 0.000 0.984 34 V HN 0.792 nan 8.190 nan 0.000 0.478 35 D N 7.132 127.520 120.400 -0.019 0.000 2.280 35 D HA 0.440 5.464 4.640 0.640 0.000 0.243 35 D C -0.101 176.222 176.300 0.038 0.000 1.129 35 D CA -0.210 53.813 54.000 0.038 0.000 0.848 35 D CB 1.692 42.540 40.800 0.081 0.000 1.107 35 D HN 0.766 nan 8.370 nan 0.000 0.471 36 V N -0.536 119.401 119.914 0.039 0.000 3.130 36 V HA 0.600 5.104 4.120 0.640 0.000 0.310 36 V C -1.268 174.870 176.094 0.073 0.000 1.158 36 V CA -0.797 61.546 62.300 0.072 0.000 1.029 36 V CB 2.552 34.381 31.823 0.011 0.000 1.057 36 V HN 0.807 nan 8.190 nan 0.000 0.436 37 H N 1.576 120.624 119.070 -0.037 0.000 2.782 37 H HA 0.382 5.327 4.556 0.648 0.000 0.347 37 H C -1.229 174.126 175.328 0.044 0.000 1.038 37 H CA 0.394 56.330 56.048 -0.187 0.000 1.255 37 H CB 1.814 31.441 29.762 -0.224 0.000 1.623 37 H HN 1.082 nan 8.280 nan 0.000 0.525 38 D N 2.594 123.072 120.400 0.130 0.000 2.739 38 D HA -0.108 4.916 4.640 0.640 0.000 0.240 38 D C -2.554 173.811 176.300 0.109 0.000 1.114 38 D CA 0.010 53.966 54.000 -0.073 0.000 0.695 38 D CB -0.957 39.551 40.800 -0.485 0.000 1.078 38 D HN 0.417 nan 8.370 nan 0.000 0.434 39 P HA 0.281 nan 4.420 nan 0.000 0.279 39 P C 0.145 177.589 177.300 0.240 0.000 1.239 39 P CA -0.300 62.908 63.100 0.181 0.000 0.789 39 P CB 1.772 33.527 31.700 0.091 0.000 0.933 40 V N -0.049 120.071 119.914 0.344 0.000 3.102 40 V HA 0.784 5.288 4.120 0.640 0.000 0.312 40 V C -0.493 175.912 176.094 0.519 0.000 1.135 40 V CA -1.146 61.432 62.300 0.463 0.000 1.022 40 V CB 2.229 34.346 31.823 0.490 0.000 1.056 40 V HN 0.450 nan 8.190 nan 0.000 0.436 41 M N 1.324 121.212 119.600 0.481 0.000 2.569 41 M HA 0.745 5.609 4.480 0.640 0.000 0.279 41 M C -0.748 175.746 176.300 0.323 0.000 1.253 41 M CA -0.244 55.302 55.300 0.409 0.000 0.867 41 M CB 2.767 35.550 32.600 0.304 0.000 1.727 41 M HN 0.985 nan 8.290 nan 0.000 0.467 42 T N 0.279 115.144 114.554 0.517 0.000 2.792 42 T HA 0.584 5.318 4.350 0.640 0.000 0.303 42 T C -2.024 172.925 174.700 0.416 0.000 1.310 42 T CA -0.704 61.683 62.100 0.478 0.000 1.007 42 T CB 2.425 71.613 68.868 0.534 0.000 1.335 42 T HN 0.741 nan 8.240 nan 0.000 0.504 43 R N 1.674 122.289 120.500 0.191 0.000 2.534 43 R HA 0.558 5.282 4.340 0.640 0.000 0.301 43 R C -1.149 175.190 176.300 0.064 0.000 0.961 43 R CA -0.550 55.461 56.100 -0.149 0.000 0.871 43 R CB 1.381 31.167 30.300 -0.857 0.000 1.170 43 R HN 0.676 nan 8.270 nan 0.000 0.446 44 E N 3.487 123.759 120.200 0.120 0.000 2.155 44 E HA 0.345 5.079 4.350 0.640 0.000 0.264 44 E C 0.191 176.805 176.600 0.023 0.000 0.886 44 E CA 0.063 56.564 56.400 0.169 0.000 0.752 44 E CB 1.261 31.097 29.700 0.226 0.000 1.133 44 E HN 0.879 nan 8.360 nan 0.000 0.414 45 G N 5.212 114.000 108.800 -0.020 0.000 2.629 45 G HA2 -0.399 3.945 3.960 0.640 0.000 0.313 45 G HA3 -0.399 3.945 3.960 0.640 0.000 0.313 45 G C 0.467 175.260 174.900 -0.178 0.000 1.217 45 G CA 0.715 45.772 45.100 -0.071 0.000 0.994 45 G HN 0.785 nan 8.290 nan 0.000 0.549 46 D N 0.481 120.780 120.400 -0.169 0.000 2.388 46 D HA 0.320 5.344 4.640 0.640 0.000 0.221 46 D C 0.706 176.812 176.300 -0.323 0.000 1.133 46 D CA 0.897 54.750 54.000 -0.246 0.000 0.831 46 D CB -0.117 40.594 40.800 -0.148 0.000 0.962 46 D HN 0.463 nan 8.370 nan 0.000 0.502 47 T N 0.516 114.885 114.554 -0.307 0.000 2.779 47 T HA 0.375 5.109 4.350 0.640 0.000 0.280 47 T C -0.610 173.857 174.700 -0.388 0.000 0.987 47 T CA -0.654 61.253 62.100 -0.321 0.000 0.966 47 T CB 0.824 69.577 68.868 -0.191 0.000 0.933 47 T HN 0.064 nan 8.240 nan 0.000 0.442 48 W N 2.175 123.282 121.300 -0.321 0.000 2.316 48 W HA 0.576 5.616 4.660 0.633 0.000 0.321 48 W C -0.529 175.850 176.519 -0.233 0.000 1.203 48 W CA -0.656 56.562 57.345 -0.212 0.000 1.214 48 W CB 0.562 29.839 29.460 -0.306 0.000 1.169 48 W HN 0.578 nan 8.180 nan 0.000 0.561 49 Y N 2.714 123.309 120.300 0.492 0.000 2.462 49 Y HA 0.560 5.491 4.550 0.635 0.000 0.346 49 Y C -0.583 175.520 175.900 0.339 0.000 0.976 49 Y CA -1.346 56.971 58.100 0.362 0.000 1.044 49 Y CB 1.708 40.273 38.460 0.177 0.000 1.230 49 Y HN 0.193 nan 8.280 nan 0.000 0.455 50 L N 3.774 125.090 121.223 0.155 0.000 2.385 50 L HA 0.744 5.468 4.340 0.640 0.000 0.273 50 L C -2.109 174.709 176.870 -0.087 0.000 0.990 50 L CA -0.718 54.114 54.840 -0.013 0.000 0.821 50 L CB 0.806 42.473 42.059 -0.654 0.000 1.279 50 L HN 0.388 nan 8.230 nan 0.000 0.412 51 F N 3.012 123.085 119.950 0.205 0.000 2.507 51 F HA 0.759 5.672 4.527 0.645 0.000 0.325 51 F C 0.322 176.241 175.800 0.197 0.000 1.116 51 F CA -0.503 57.623 58.000 0.210 0.000 0.930 51 F CB 2.202 41.340 39.000 0.230 0.000 1.146 51 F HN 0.514 nan 8.300 nan 0.000 0.447 52 S N 0.984 116.892 115.700 0.347 0.000 2.548 52 S HA 0.527 5.381 4.470 0.640 0.000 0.286 52 S C -0.582 174.184 174.600 0.277 0.000 1.098 52 S CA -0.567 57.805 58.200 0.287 0.000 0.930 52 S CB 1.249 64.615 63.200 0.278 0.000 1.070 52 S HN 0.600 nan 8.310 nan 0.000 0.480 53 T N 3.099 117.813 114.554 0.267 0.000 2.903 53 T HA 0.475 5.209 4.350 0.640 0.000 0.299 53 T C 0.536 175.392 174.700 0.260 0.000 1.041 53 T CA 1.244 63.514 62.100 0.283 0.000 1.138 53 T CB -0.270 68.749 68.868 0.252 0.000 1.040 53 T HN 1.235 nan 8.240 nan 0.000 0.524 54 G N 4.042 113.004 108.800 0.270 0.000 2.337 54 G HA2 0.332 4.676 3.960 0.640 0.000 0.298 54 G HA3 0.332 4.676 3.960 0.640 0.000 0.298 54 G C -3.448 171.448 174.900 -0.006 0.000 1.335 54 G CA -1.267 43.947 45.100 0.189 0.000 0.875 54 G HN 0.440 nan 8.290 nan 0.000 0.579 55 P HA 0.318 nan 4.420 nan 0.000 0.260 55 P C 1.039 178.290 177.300 -0.081 0.000 1.207 55 P CA 2.081 64.999 63.100 -0.303 0.000 0.780 55 P CB 0.595 32.105 31.700 -0.317 0.000 0.789 56 G N 4.165 112.942 108.800 -0.040 0.000 2.168 56 G HA2 -0.272 4.072 3.960 0.640 0.000 0.263 56 G HA3 -0.272 4.072 3.960 0.640 0.000 0.263 56 G C 0.296 175.238 174.900 0.069 0.000 0.977 56 G CA -0.250 44.877 45.100 0.044 0.000 0.659 56 G HN 0.603 nan 8.290 nan 0.000 0.533 57 I N -0.492 120.121 120.570 0.072 0.000 8.455 57 I HA -0.163 4.391 4.170 0.640 0.000 0.126 57 I C 0.561 176.719 176.117 0.069 0.000 1.855 57 I CA 1.341 62.711 61.300 0.116 0.000 2.041 57 I CB -2.136 35.945 38.000 0.134 0.000 3.831 57 I HN 0.321 nan 8.210 nan 0.000 0.170 58 T N 7.949 122.554 114.554 0.086 0.000 2.817 58 T HA 0.683 5.417 4.350 0.640 0.000 0.293 58 T C 0.534 175.152 174.700 -0.137 0.000 0.964 58 T CA -0.384 61.710 62.100 -0.011 0.000 1.085 58 T CB 1.136 70.028 68.868 0.041 0.000 0.921 58 T HN 0.340 nan 8.240 nan 0.000 0.502 59 I N 3.331 123.683 120.570 -0.364 0.000 2.406 59 I HA 0.456 5.010 4.170 0.640 0.000 0.290 59 I C -0.929 174.838 176.117 -0.583 0.000 0.999 59 I CA -1.026 59.998 61.300 -0.460 0.000 1.124 59 I CB 1.233 39.010 38.000 -0.372 0.000 1.289 59 I HN 0.570 nan 8.210 nan 0.000 0.441 60 Y N 3.043 123.252 120.300 -0.152 0.000 2.587 60 Y HA 0.651 5.580 4.550 0.632 0.000 0.337 60 Y C 0.422 176.411 175.900 0.147 0.000 1.065 60 Y CA -0.771 57.340 58.100 0.018 0.000 1.126 60 Y CB 2.128 40.626 38.460 0.063 0.000 1.279 60 Y HN 0.575 nan 8.280 nan 0.000 0.489 61 S N 0.150 116.063 115.700 0.356 0.000 2.599 61 S HA 0.872 5.726 4.470 0.640 0.000 0.287 61 S C -0.883 173.688 174.600 -0.048 0.000 1.105 61 S CA -0.697 57.492 58.200 -0.018 0.000 0.899 61 S CB 2.014 64.991 63.200 -0.371 0.000 1.100 61 S HN 0.717 nan 8.310 nan 0.000 0.482 62 S N 0.126 115.602 115.700 -0.374 0.000 2.543 62 S HA 0.455 5.309 4.470 0.640 0.000 0.274 62 S C -0.375 174.027 174.600 -0.330 0.000 1.149 62 S CA -0.721 57.137 58.200 -0.569 0.000 0.866 62 S CB 1.387 63.664 63.200 -1.537 0.000 1.111 62 S HN 0.655 nan 8.310 nan 0.000 0.457 63 K N 1.621 121.871 120.400 -0.250 0.000 2.314 63 K HA 0.121 4.825 4.320 0.640 0.000 0.198 63 K C 0.262 176.849 176.600 -0.021 0.000 1.045 63 K CA 1.089 57.311 56.287 -0.108 0.000 0.988 63 K CB -0.031 32.401 32.500 -0.112 0.000 0.783 63 K HN 0.807 nan 8.250 nan 0.000 0.484 64 D N -1.466 118.814 120.400 -0.200 0.000 2.525 64 D HA 0.099 5.123 4.640 0.640 0.000 0.231 64 D C 0.243 176.267 176.300 -0.460 0.000 1.216 64 D CA -0.337 53.525 54.000 -0.230 0.000 0.813 64 D CB 0.337 41.026 40.800 -0.185 0.000 1.108 64 D HN -0.082 nan 8.370 nan 0.000 0.524 65 R N -0.939 119.096 120.500 -0.775 0.000 3.922 65 R HA -0.149 4.575 4.340 0.640 0.000 0.447 65 R C 0.273 176.385 176.300 -0.313 0.000 1.035 65 R CA 0.965 56.597 56.100 -0.779 0.000 1.289 65 R CB -2.014 27.795 30.300 -0.819 0.000 1.906 65 R HN 0.296 nan 8.270 nan 0.000 0.540 66 V N -0.671 118.983 119.914 -0.434 0.000 3.029 66 V HA 0.045 4.549 4.120 0.640 0.000 0.230 66 V C 0.359 176.298 176.094 -0.257 0.000 1.254 66 V CA 0.906 63.080 62.300 -0.209 0.000 1.276 66 V CB 0.295 31.996 31.823 -0.204 0.000 1.080 66 V HN 0.211 nan 8.190 nan 0.000 0.495 67 N N 0.392 118.863 118.700 -0.382 0.000 2.420 67 N HA 0.354 5.478 4.740 0.640 0.000 0.249 67 N C -1.540 173.761 175.510 -0.349 0.000 1.033 67 N CA -0.192 52.709 53.050 -0.249 0.000 0.944 67 N CB 0.455 38.836 38.487 -0.178 0.000 1.113 67 N HN 0.345 nan 8.380 nan 0.000 0.502 68 W N 2.093 123.365 121.300 -0.047 0.000 2.587 68 W HA 0.434 5.486 4.660 0.654 0.000 0.324 68 W C 0.178 176.732 176.519 0.059 0.000 1.040 68 W CA -1.058 56.275 57.345 -0.020 0.000 1.222 68 W CB 1.066 30.463 29.460 -0.105 0.000 1.381 68 W HN 0.296 nan 8.180 nan 0.000 0.483 69 R N 1.825 122.521 120.500 0.328 0.000 2.604 69 R HA 0.543 5.267 4.340 0.640 0.000 0.287 69 R C -0.889 175.675 176.300 0.439 0.000 0.970 69 R CA -1.124 55.165 56.100 0.315 0.000 0.946 69 R CB 1.147 31.544 30.300 0.163 0.000 1.127 69 R HN 0.497 nan 8.270 nan 0.000 0.473 70 Y N 1.348 121.810 120.300 0.269 0.000 2.717 70 Y HA -0.059 4.874 4.550 0.638 0.000 0.330 70 Y C 0.856 176.754 175.900 -0.003 0.000 1.217 70 Y CA 0.944 59.070 58.100 0.043 0.000 1.506 70 Y CB 1.340 39.794 38.460 -0.010 0.000 1.268 70 Y HN 0.863 nan 8.280 nan 0.000 0.561 71 S N 2.180 117.477 115.700 -0.672 0.000 2.527 71 S HA 0.158 5.012 4.470 0.640 0.000 0.225 71 S C -0.445 173.722 174.600 -0.721 0.000 1.046 71 S CA 0.831 58.743 58.200 -0.478 0.000 0.929 71 S CB -0.039 63.055 63.200 -0.178 0.000 0.851 71 S HN 0.893 nan 8.310 nan 0.000 0.565 72 D N -1.028 118.788 120.400 -0.973 0.000 2.738 72 D HA 0.305 5.329 4.640 0.640 0.000 0.308 72 D C -1.826 174.269 176.300 -0.342 0.000 1.311 72 D CA -0.561 53.124 54.000 -0.525 0.000 0.799 72 D CB 0.895 41.655 40.800 -0.067 0.000 1.332 72 D HN 0.408 nan 8.370 nan 0.000 0.441 73 R N 0.411 120.897 120.500 -0.023 0.000 2.599 73 R HA 0.870 5.594 4.340 0.640 0.000 0.295 73 R C 0.219 176.494 176.300 -0.042 0.000 0.963 73 R CA -0.587 55.516 56.100 0.004 0.000 0.883 73 R CB 1.812 32.162 30.300 0.083 0.000 1.171 73 R HN 0.290 nan 8.270 nan 0.000 0.450 74 A N 3.371 126.072 122.820 -0.199 0.000 1.858 74 A HA -0.011 4.693 4.320 0.640 0.000 0.216 74 A C 0.167 177.469 177.584 -0.471 0.000 1.190 74 A CA 0.792 52.465 52.037 -0.607 0.000 0.617 74 A CB -0.443 17.995 19.000 -0.937 0.000 0.827 74 A HN 0.578 nan 8.150 nan 0.000 0.443 75 F N -1.095 118.712 119.950 -0.238 0.000 2.405 75 F HA 0.538 5.445 4.527 0.633 0.000 0.355 75 F C 1.371 177.129 175.800 -0.070 0.000 1.121 75 F CA -0.248 57.664 58.000 -0.146 0.000 1.112 75 F CB 1.272 40.147 39.000 -0.208 0.000 1.126 75 F HN 0.196 nan 8.300 nan 0.000 0.481 76 A N 2.194 125.083 122.820 0.115 0.000 1.940 76 A HA -0.124 4.580 4.320 0.640 0.000 0.219 76 A C 1.828 179.462 177.584 0.082 0.000 1.176 76 A CA 2.502 54.593 52.037 0.091 0.000 0.631 76 A CB -0.753 18.293 19.000 0.077 0.000 0.814 76 A HN 0.802 nan 8.150 nan 0.000 0.446 77 T N -3.106 111.511 114.554 0.104 0.000 3.409 77 T HA 0.436 5.170 4.350 0.640 0.000 0.188 77 T C 0.257 174.983 174.700 0.044 0.000 0.929 77 T CA 0.324 62.461 62.100 0.061 0.000 1.184 77 T CB 0.039 68.935 68.868 0.046 0.000 1.570 77 T HN 0.633 nan 8.240 nan 0.000 0.367 78 E N 0.990 121.191 120.200 0.002 0.000 2.423 78 E HA 0.534 5.268 4.350 0.640 0.000 0.280 78 E C -3.373 172.968 176.600 -0.432 0.000 1.030 78 E CA -2.429 53.836 56.400 -0.225 0.000 0.812 78 E CB 0.825 30.509 29.700 -0.028 0.000 1.313 78 E HN 0.135 nan 8.360 nan 0.000 0.456 79 P HA -0.012 nan 4.420 nan 0.000 0.266 79 P C 0.909 177.832 177.300 -0.629 0.000 1.195 79 P CA 0.186 62.724 63.100 -0.938 0.000 0.768 79 P CB 0.631 31.380 31.700 -1.585 0.000 0.838 80 T N -1.153 113.242 114.554 -0.265 0.000 2.881 80 T HA -0.148 4.586 4.350 0.640 0.000 0.270 80 T C 1.177 175.824 174.700 -0.088 0.000 1.068 80 T CA 0.844 62.888 62.100 -0.093 0.000 1.131 80 T CB -0.687 68.223 68.868 0.070 0.000 0.871 80 T HN 0.640 nan 8.240 nan 0.000 0.479 81 W N 0.781 122.029 121.300 -0.087 0.000 3.278 81 W HA 0.676 5.714 4.660 0.630 0.000 0.308 81 W C 1.813 178.221 176.519 -0.185 0.000 1.253 81 W CA -0.181 57.103 57.345 -0.102 0.000 1.759 81 W CB -0.603 28.816 29.460 -0.068 0.000 1.093 81 W HN 0.332 nan 8.180 nan 0.000 0.648 82 A N 2.421 124.793 122.820 -0.746 0.000 1.902 82 A HA -0.192 4.512 4.320 0.640 0.000 0.217 82 A C 2.136 179.420 177.584 -0.500 0.000 1.181 82 A CA 1.763 53.219 52.037 -0.968 0.000 0.623 82 A CB -0.688 17.342 19.000 -1.617 0.000 0.818 82 A HN 0.240 nan 8.150 nan 0.000 0.443 83 K N -0.747 119.472 120.400 -0.302 0.000 2.209 83 K HA -0.140 4.564 4.320 0.640 0.000 0.204 83 K C 2.303 178.882 176.600 -0.035 0.000 1.048 83 K CA 1.162 57.392 56.287 -0.095 0.000 0.940 83 K CB -0.140 32.348 32.500 -0.020 0.000 0.729 83 K HN 0.519 nan 8.250 nan 0.000 0.451 84 R N 1.139 121.633 120.500 -0.010 0.000 2.115 84 R HA -0.067 4.657 4.340 0.640 0.000 0.226 84 R C 1.786 178.102 176.300 0.027 0.000 1.100 84 R CA 1.008 57.123 56.100 0.025 0.000 0.980 84 R CB -0.173 30.157 30.300 0.049 0.000 0.875 84 R HN -0.027 nan 8.270 nan 0.000 0.445 85 V N 0.236 120.179 119.914 0.047 0.000 2.323 85 V HA -0.066 4.438 4.120 0.640 0.000 0.244 85 V C 1.239 177.325 176.094 -0.014 0.000 1.041 85 V CA 1.721 64.041 62.300 0.033 0.000 1.025 85 V CB -0.086 31.808 31.823 0.119 0.000 0.656 85 V HN 0.287 nan 8.190 nan 0.000 0.451 86 S N -0.377 115.299 115.700 -0.040 0.000 2.399 86 S HA 0.374 5.228 4.470 0.640 0.000 0.215 86 S C -1.726 172.900 174.600 0.044 0.000 1.456 86 S CA -1.283 56.914 58.200 -0.005 0.000 1.199 86 S CB 1.244 64.441 63.200 -0.005 0.000 1.063 86 S HN 0.141 nan 8.310 nan 0.000 0.476 87 P HA -0.118 nan 4.420 nan 0.000 0.216 87 P C 1.190 178.536 177.300 0.077 0.000 1.150 87 P CA 1.086 64.215 63.100 0.049 0.000 0.843 87 P CB 0.008 31.729 31.700 0.036 0.000 0.787 88 S N -2.177 113.575 115.700 0.087 0.000 2.671 88 S HA 0.051 4.905 4.470 0.640 0.000 0.220 88 S C 0.404 175.075 174.600 0.117 0.000 0.951 88 S CA -0.702 57.552 58.200 0.090 0.000 0.932 88 S CB -1.521 61.727 63.200 0.080 0.000 0.777 88 S HN -0.071 nan 8.310 nan 0.000 0.508 89 F N 4.653 124.586 119.950 -0.028 0.000 2.579 89 F HA 0.041 4.948 4.527 0.634 0.000 0.397 89 F C 0.775 176.571 175.800 -0.007 0.000 1.027 89 F CA -0.342 57.628 58.000 -0.051 0.000 1.217 89 F CB 0.508 39.441 39.000 -0.112 0.000 0.986 89 F HN 0.323 nan 8.300 nan 0.000 0.551 90 D N 2.843 122.889 120.400 -0.590 0.000 2.368 90 D HA 0.217 5.241 4.640 0.640 0.000 0.218 90 D C 1.527 177.517 176.300 -0.516 0.000 1.112 90 D CA 0.477 54.247 54.000 -0.383 0.000 0.834 90 D CB -0.024 40.720 40.800 -0.093 0.000 0.953 90 D HN 0.852 nan 8.370 nan 0.000 0.505 91 G N 0.038 108.053 108.800 -1.308 0.000 2.217 91 G HA2 -0.258 4.086 3.960 0.640 0.000 0.246 91 G HA3 -0.258 4.086 3.960 0.640 0.000 0.246 91 G C 0.042 174.642 174.900 -0.499 0.000 0.990 91 G CA -0.097 44.550 45.100 -0.755 0.000 0.627 91 G HN 0.564 nan 8.290 nan 0.000 0.522 92 H N 0.742 119.556 119.070 -0.428 0.000 2.782 92 H HA 0.459 5.396 4.556 0.636 0.000 0.285 92 H C 0.628 176.056 175.328 0.167 0.000 1.093 92 H CA -0.108 55.931 56.048 -0.015 0.000 1.410 92 H CB 0.697 30.537 29.762 0.130 0.000 1.439 92 H HN 0.204 nan 8.280 nan 0.000 0.469 93 L N 3.340 124.734 121.223 0.285 0.000 2.375 93 L HA 0.203 4.927 4.340 0.640 0.000 0.271 93 L C -0.401 176.780 176.870 0.519 0.000 1.107 93 L CA -0.642 54.385 54.840 0.310 0.000 0.806 93 L CB 0.822 42.975 42.059 0.156 0.000 1.146 93 L HN 0.440 nan 8.230 nan 0.000 0.447 94 W N 0.793 122.233 121.300 0.233 0.000 2.689 94 W HA 0.574 5.604 4.660 0.616 0.000 0.340 94 W C 0.236 176.905 176.519 0.250 0.000 1.060 94 W CA -1.584 55.891 57.345 0.217 0.000 1.218 94 W CB 1.117 30.684 29.460 0.180 0.000 1.410 94 W HN 0.669 nan 8.180 nan 0.000 0.528 95 A N 2.487 125.567 122.820 0.432 0.000 2.475 95 A HA -0.141 4.563 4.320 0.640 0.000 0.295 95 A C -2.230 175.590 177.584 0.392 0.000 1.457 95 A CA -0.126 52.110 52.037 0.332 0.000 0.734 95 A CB -2.003 17.270 19.000 0.455 0.000 1.118 95 A HN 0.230 nan 8.150 nan 0.000 0.400 96 P HA 0.463 nan 4.420 nan 0.000 0.272 96 P C -0.370 177.149 177.300 0.365 0.000 1.230 96 P CA 0.151 63.473 63.100 0.370 0.000 0.788 96 P CB 0.894 32.800 31.700 0.344 0.000 0.949 97 D N 0.626 121.246 120.400 0.366 0.000 2.646 97 D HA 0.501 5.525 4.640 0.640 0.000 0.245 97 D C -1.288 175.213 176.300 0.335 0.000 1.099 97 D CA -0.584 53.640 54.000 0.373 0.000 0.849 97 D CB 0.979 41.983 40.800 0.339 0.000 1.448 97 D HN 0.093 nan 8.370 nan 0.000 0.489 98 I N 3.778 124.515 120.570 0.279 0.000 2.377 98 I HA 0.521 5.075 4.170 0.640 0.000 0.293 98 I C -1.928 174.480 176.117 0.486 0.000 0.987 98 I CA -0.607 60.821 61.300 0.213 0.000 1.185 98 I CB 1.028 38.898 38.000 -0.216 0.000 1.341 98 I HN 0.349 nan 8.210 nan 0.000 0.455 99 Y N 6.201 126.720 120.300 0.365 0.000 2.396 99 Y HA 0.474 5.404 4.550 0.634 0.000 0.332 99 Y C -1.109 174.972 175.900 0.301 0.000 1.034 99 Y CA -0.610 57.688 58.100 0.329 0.000 1.057 99 Y CB 1.532 40.169 38.460 0.295 0.000 1.220 99 Y HN 0.562 nan 8.280 nan 0.000 0.440 100 Q N 4.739 124.379 119.800 -0.267 0.000 2.256 100 Q HA 0.324 5.048 4.340 0.640 0.000 0.254 100 Q C -1.445 174.319 176.000 -0.394 0.000 0.916 100 Q CA -0.494 55.113 55.803 -0.326 0.000 0.932 100 Q CB 1.550 30.079 28.738 -0.349 0.000 1.207 100 Q HN 0.731 nan 8.270 nan 0.000 0.426 101 H N 1.441 120.385 119.070 -0.209 0.000 3.128 101 H HA 0.143 5.083 4.556 0.641 0.000 0.336 101 H C -1.162 174.175 175.328 0.016 0.000 1.026 101 H CA -0.505 55.483 56.048 -0.099 0.000 1.376 101 H CB 0.662 30.398 29.762 -0.044 0.000 1.882 101 H HN 0.599 nan 8.280 nan 0.000 0.479 102 K N 4.012 124.157 120.400 -0.424 0.000 3.177 102 K HA -0.252 4.452 4.320 0.640 0.000 0.266 102 K C 0.917 177.444 176.600 -0.121 0.000 0.937 102 K CA 1.080 57.200 56.287 -0.278 0.000 0.702 102 K CB -1.544 30.777 32.500 -0.298 0.000 1.365 102 K HN 1.183 nan 8.250 nan 0.000 0.466 103 G N -0.958 107.757 108.800 -0.143 0.000 2.199 103 G HA2 -0.313 4.031 3.960 0.640 0.000 0.254 103 G HA3 -0.313 4.031 3.960 0.640 0.000 0.254 103 G C 0.175 174.988 174.900 -0.144 0.000 0.982 103 G CA 0.498 45.521 45.100 -0.129 0.000 0.632 103 G HN 0.266 nan 8.290 nan 0.000 0.529 104 L N -0.632 120.526 121.223 -0.107 0.000 2.331 104 L HA 0.810 5.534 4.340 0.640 0.000 0.268 104 L C -0.158 176.590 176.870 -0.203 0.000 1.015 104 L CA -1.286 53.501 54.840 -0.088 0.000 0.807 104 L CB 1.201 43.242 42.059 -0.031 0.000 1.293 104 L HN -0.025 nan 8.230 nan 0.000 0.451 105 F N 0.168 120.105 119.950 -0.021 0.000 2.402 105 F HA 0.397 5.303 4.527 0.632 0.000 0.355 105 F C -0.596 175.266 175.800 0.103 0.000 1.123 105 F CA -0.446 57.613 58.000 0.099 0.000 1.021 105 F CB 0.836 39.849 39.000 0.022 0.000 1.160 105 F HN 0.112 nan 8.300 nan 0.000 0.451 106 Y N 4.162 124.653 120.300 0.318 0.000 2.353 106 Y HA 0.500 5.431 4.550 0.635 0.000 0.340 106 Y C -0.475 175.541 175.900 0.193 0.000 0.972 106 Y CA -0.998 57.227 58.100 0.209 0.000 1.157 106 Y CB 1.457 40.042 38.460 0.208 0.000 1.157 106 Y HN 0.397 nan 8.280 nan 0.000 0.495 107 L N 5.723 127.064 121.223 0.196 0.000 2.295 107 L HA 0.508 5.232 4.340 0.640 0.000 0.281 107 L C -1.605 175.303 176.870 0.064 0.000 1.018 107 L CA -0.917 53.991 54.840 0.113 0.000 0.841 107 L CB -0.221 41.787 42.059 -0.085 0.000 1.218 107 L HN 0.401 nan 8.230 nan 0.000 0.424 108 Y N 5.150 125.597 120.300 0.245 0.000 2.301 108 Y HA 0.538 5.470 4.550 0.636 0.000 0.325 108 Y C -0.251 175.799 175.900 0.250 0.000 1.203 108 Y CA 0.159 58.362 58.100 0.171 0.000 1.255 108 Y CB 0.935 39.457 38.460 0.102 0.000 1.232 108 Y HN 0.612 nan 8.280 nan 0.000 0.501 109 Y N -2.456 118.038 120.300 0.324 0.000 2.624 109 Y HA 0.762 5.691 4.550 0.632 0.000 0.334 109 Y C -1.345 174.702 175.900 0.245 0.000 1.155 109 Y CA -1.697 56.563 58.100 0.267 0.000 1.046 109 Y CB 0.958 39.549 38.460 0.218 0.000 1.316 109 Y HN 0.375 nan 8.280 nan 0.000 0.457 110 S N 1.421 117.336 115.700 0.357 0.000 2.473 110 S HA 0.688 5.542 4.470 0.640 0.000 0.307 110 S C -1.131 173.509 174.600 0.068 0.000 1.094 110 S CA -0.830 57.488 58.200 0.197 0.000 1.070 110 S CB 1.713 65.067 63.200 0.256 0.000 1.019 110 S HN 0.581 nan 8.310 nan 0.000 0.480 111 V N 2.648 122.546 119.914 -0.027 0.000 2.398 111 V HA 0.775 5.279 4.120 0.640 0.000 0.286 111 V C 0.220 176.112 176.094 -0.337 0.000 1.026 111 V CA 0.011 62.166 62.300 -0.242 0.000 0.868 111 V CB 1.429 33.062 31.823 -0.318 0.000 0.982 111 V HN 0.923 nan 8.190 nan 0.000 0.443 112 S N 3.038 118.388 115.700 -0.584 0.000 2.843 112 S HA 0.945 5.799 4.470 0.640 0.000 0.301 112 S C -1.388 172.930 174.600 -0.469 0.000 1.206 112 S CA 0.146 57.971 58.200 -0.625 0.000 0.875 112 S CB 1.944 64.504 63.200 -1.068 0.000 1.248 112 S HN 1.236 nan 8.310 nan 0.000 0.555 113 A N 0.797 123.435 122.820 -0.303 0.000 2.488 113 A HA 0.732 5.436 4.320 0.640 0.000 0.298 113 A C -1.469 176.209 177.584 0.156 0.000 1.044 113 A CA -0.552 51.461 52.037 -0.041 0.000 0.693 113 A CB 0.404 19.433 19.000 0.048 0.000 1.272 113 A HN 0.560 nan 8.150 nan 0.000 0.402 114 F N 1.724 121.894 119.950 0.367 0.000 2.608 114 F HA 0.362 5.274 4.527 0.640 0.000 0.380 114 F C 1.727 177.662 175.800 0.224 0.000 1.083 114 F CA 2.207 60.415 58.000 0.346 0.000 1.266 114 F CB 0.581 39.704 39.000 0.204 0.000 1.076 114 F HN 1.285 nan 8.300 nan 0.000 0.574 115 G N 2.098 111.154 108.800 0.427 0.000 2.205 115 G HA2 -0.274 4.070 3.960 0.640 0.000 0.261 115 G HA3 -0.274 4.070 3.960 0.640 0.000 0.261 115 G C 0.258 175.389 174.900 0.386 0.000 0.980 115 G CA 0.059 45.334 45.100 0.292 0.000 0.632 115 G HN 0.558 nan 8.290 nan 0.000 0.533 116 K N -0.175 120.458 120.400 0.389 0.000 2.350 116 K HA 0.498 5.202 4.320 0.640 0.000 0.241 116 K C 0.085 176.740 176.600 0.092 0.000 0.994 116 K CA -0.454 56.031 56.287 0.329 0.000 0.839 116 K CB 1.020 33.622 32.500 0.170 0.000 1.244 116 K HN 0.144 nan 8.250 nan 0.000 0.443 117 N N -0.467 118.107 118.700 -0.211 0.000 2.328 117 N HA -0.034 5.090 4.740 0.640 0.000 0.247 117 N C -0.572 174.766 175.510 -0.287 0.000 1.165 117 N CA -0.340 52.392 53.050 -0.530 0.000 0.873 117 N CB 0.076 37.787 38.487 -1.294 0.000 1.125 117 N HN 0.496 nan 8.380 nan 0.000 0.513 118 T N -1.065 113.403 114.554 -0.144 0.000 3.182 118 T HA 0.461 5.195 4.350 0.640 0.000 0.274 118 T C -0.273 174.366 174.700 -0.102 0.000 0.997 118 T CA -0.346 61.692 62.100 -0.103 0.000 1.082 118 T CB -0.408 68.429 68.868 -0.051 0.000 1.005 118 T HN 0.095 nan 8.240 nan 0.000 0.688 119 S N 1.217 116.857 115.700 -0.101 0.000 2.579 119 S HA 0.877 5.731 4.470 0.640 0.000 0.272 119 S C -0.958 173.627 174.600 -0.026 0.000 1.141 119 S CA -0.994 57.160 58.200 -0.077 0.000 0.843 119 S CB 1.966 65.130 63.200 -0.060 0.000 1.122 119 S HN 1.170 nan 8.310 nan 0.000 0.468 120 A N 1.318 124.146 122.820 0.013 0.000 2.574 120 A HA 0.795 5.499 4.320 0.640 0.000 0.297 120 A C -1.612 175.991 177.584 0.031 0.000 1.062 120 A CA -0.616 51.421 52.037 -0.000 0.000 0.686 120 A CB 0.818 19.787 19.000 -0.052 0.000 1.285 120 A HN 0.713 nan 8.150 nan 0.000 0.403 121 I N 1.972 122.501 120.570 -0.068 0.000 2.321 121 I HA 0.528 5.082 4.170 0.640 0.000 0.291 121 I C 0.929 176.930 176.117 -0.193 0.000 0.998 121 I CA -0.068 61.179 61.300 -0.088 0.000 1.227 121 I CB 1.820 39.780 38.000 -0.068 0.000 1.368 121 I HN 0.768 nan 8.210 nan 0.000 0.466 122 G N 4.684 113.224 108.800 -0.432 0.000 2.552 122 G HA2 0.662 5.006 3.960 0.640 0.000 0.324 122 G HA3 0.662 5.006 3.960 0.640 0.000 0.324 122 G C -1.462 173.094 174.900 -0.575 0.000 1.217 122 G CA -0.523 44.255 45.100 -0.536 0.000 0.989 122 G HN 0.390 nan 8.290 nan 0.000 0.490 123 V N -0.668 119.159 119.914 -0.146 0.000 2.733 123 V HA 0.753 5.257 4.120 0.640 0.000 0.306 123 V C -0.626 175.612 176.094 0.240 0.000 1.084 123 V CA -0.420 61.836 62.300 -0.074 0.000 0.905 123 V CB 2.104 33.678 31.823 -0.415 0.000 1.010 123 V HN 0.988 nan 8.190 nan 0.000 0.424 124 T N 5.166 119.900 114.554 0.300 0.000 2.863 124 T HA 0.790 5.524 4.350 0.640 0.000 0.285 124 T C -1.308 173.542 174.700 0.250 0.000 1.009 124 T CA -0.347 61.898 62.100 0.241 0.000 0.989 124 T CB 1.479 70.417 68.868 0.117 0.000 1.004 124 T HN 0.658 nan 8.240 nan 0.000 0.455 125 V N 5.181 125.194 119.914 0.164 0.000 2.680 125 V HA 0.670 5.174 4.120 0.640 0.000 0.309 125 V C -0.239 175.747 176.094 -0.180 0.000 1.052 125 V CA -1.015 61.253 62.300 -0.053 0.000 0.908 125 V CB 2.057 33.677 31.823 -0.338 0.000 1.001 125 V HN 0.880 nan 8.190 nan 0.000 0.431 126 N N 1.841 120.279 118.700 -0.437 0.000 2.284 126 N HA 0.429 5.553 4.740 0.640 0.000 0.289 126 N C 0.328 175.636 175.510 -0.337 0.000 1.179 126 N CA -0.690 51.913 53.050 -0.744 0.000 0.774 126 N CB 2.832 40.245 38.487 -1.790 0.000 1.548 126 N HN 0.548 nan 8.380 nan 0.000 0.473 127 K N -0.333 119.895 120.400 -0.286 0.000 2.296 127 K HA 0.047 4.751 4.320 0.640 0.000 0.200 127 K C 0.465 177.080 176.600 0.025 0.000 1.048 127 K CA 0.752 56.989 56.287 -0.084 0.000 0.966 127 K CB 0.182 32.623 32.500 -0.099 0.000 0.754 127 K HN 0.517 nan 8.250 nan 0.000 0.466 128 T N -1.533 112.891 114.554 -0.217 0.000 2.792 128 T HA 0.366 5.100 4.350 0.640 0.000 0.303 128 T C -0.539 173.791 174.700 -0.617 0.000 1.310 128 T CA -0.785 61.128 62.100 -0.311 0.000 1.007 128 T CB 1.037 69.840 68.868 -0.109 0.000 1.335 128 T HN -0.052 nan 8.240 nan 0.000 0.504 129 L N 1.393 122.182 121.223 -0.724 0.000 2.664 129 L HA 0.392 5.116 4.340 0.640 0.000 0.233 129 L C 0.780 177.432 176.870 -0.364 0.000 1.113 129 L CA -0.156 54.260 54.840 -0.708 0.000 0.896 129 L CB 0.130 41.286 42.059 -1.505 0.000 1.163 129 L HN 0.485 nan 8.230 nan 0.000 0.497 130 N N 2.204 120.794 118.700 -0.184 0.000 2.401 130 N HA 0.084 5.208 4.740 0.640 0.000 0.255 130 N C -1.603 173.641 175.510 -0.443 0.000 1.110 130 N CA -1.899 51.070 53.050 -0.136 0.000 0.949 130 N CB 1.244 39.702 38.487 -0.048 0.000 1.110 130 N HN -0.080 nan 8.380 nan 0.000 0.490 131 P HA -0.058 nan 4.420 nan 0.000 0.226 131 P C 0.516 177.507 177.300 -0.515 0.000 1.153 131 P CA 0.658 63.031 63.100 -1.212 0.000 0.777 131 P CB 0.226 31.415 31.700 -0.851 0.000 0.794 132 A N -0.259 122.394 122.820 -0.280 0.000 2.169 132 A HA 0.051 4.755 4.320 0.640 0.000 0.212 132 A C 1.500 179.027 177.584 -0.095 0.000 1.153 132 A CA 0.245 52.196 52.037 -0.143 0.000 0.756 132 A CB -0.878 18.064 19.000 -0.096 0.000 0.813 132 A HN 0.262 nan 8.150 nan 0.000 0.471 133 S N 0.584 116.226 115.700 -0.096 0.000 2.549 133 S HA 0.268 5.122 4.470 0.640 0.000 0.283 133 S C -1.040 173.558 174.600 -0.002 0.000 1.320 133 S CA -1.057 57.123 58.200 -0.034 0.000 1.058 133 S CB 0.722 63.912 63.200 -0.018 0.000 0.882 133 S HN 0.245 nan 8.310 nan 0.000 0.498 134 P HA -0.037 nan 4.420 nan 0.000 0.223 134 P C 0.238 177.537 177.300 -0.002 0.000 1.144 134 P CA 0.942 64.041 63.100 -0.002 0.000 0.783 134 P CB 0.048 31.743 31.700 -0.009 0.000 0.771 135 D N -2.206 118.191 120.400 -0.005 0.000 2.339 135 D HA -0.030 4.994 4.640 0.640 0.000 0.217 135 D C 0.311 176.577 176.300 -0.057 0.000 1.050 135 D CA -0.008 53.972 54.000 -0.033 0.000 0.856 135 D CB -0.431 40.346 40.800 -0.038 0.000 0.922 135 D HN 0.242 nan 8.370 nan 0.000 0.518 136 Y N 2.155 122.356 120.300 -0.165 0.000 2.480 136 Y HA 0.198 5.131 4.550 0.638 0.000 0.341 136 Y C 0.146 175.909 175.900 -0.228 0.000 1.031 136 Y CA -0.026 57.929 58.100 -0.242 0.000 1.295 136 Y CB 0.267 38.602 38.460 -0.209 0.000 1.162 136 Y HN -0.261 nan 8.280 nan 0.000 0.523 137 R N 5.637 125.733 120.500 -0.674 0.000 2.678 137 R HA 0.138 4.862 4.340 0.640 0.000 0.267 137 R C -2.172 173.735 176.300 -0.655 0.000 1.173 137 R CA -0.604 55.176 56.100 -0.533 0.000 1.061 137 R CB 0.545 30.712 30.300 -0.222 0.000 1.262 137 R HN 0.753 nan 8.270 nan 0.000 0.427 138 W N 3.785 124.802 121.300 -0.472 0.000 2.304 138 W HA 0.261 5.309 4.660 0.646 0.000 0.313 138 W C 0.071 176.407 176.519 -0.305 0.000 1.323 138 W CA -0.076 57.030 57.345 -0.399 0.000 1.223 138 W CB 0.978 30.160 29.460 -0.464 0.000 1.237 138 W HN 0.297 nan 8.180 nan 0.000 0.535 139 E N 2.519 122.719 120.200 -0.000 0.000 2.182 139 E HA 0.068 4.802 4.350 0.640 0.000 0.258 139 E C -1.123 175.508 176.600 0.051 0.000 0.879 139 E CA -0.957 55.438 56.400 -0.008 0.000 0.754 139 E CB 1.508 31.186 29.700 -0.038 0.000 1.162 139 E HN 0.249 nan 8.360 nan 0.000 0.419 140 D N 2.274 122.728 120.400 0.090 0.000 2.389 140 D HA 0.043 5.067 4.640 0.640 0.000 0.247 140 D C 0.334 176.761 176.300 0.211 0.000 1.128 140 D CA 0.003 54.148 54.000 0.242 0.000 0.884 140 D CB 0.815 41.873 40.800 0.429 0.000 1.194 140 D HN 0.129 nan 8.370 nan 0.000 0.441 141 K N 2.011 122.541 120.400 0.216 0.000 2.374 141 K HA 0.327 5.031 4.320 0.640 0.000 0.202 141 K C 0.973 177.637 176.600 0.107 0.000 1.040 141 K CA 0.153 56.519 56.287 0.133 0.000 1.085 141 K CB 0.478 33.033 32.500 0.093 0.000 0.873 141 K HN 0.710 nan 8.250 nan 0.000 0.539 142 G N 1.789 110.702 108.800 0.189 0.000 2.568 142 G HA2 -0.258 4.086 3.960 0.640 0.000 0.222 142 G HA3 -0.258 4.086 3.960 0.640 0.000 0.222 142 G C -0.505 174.225 174.900 -0.283 0.000 1.321 142 G CA -0.693 44.378 45.100 -0.048 0.000 0.893 142 G HN 0.116 nan 8.290 nan 0.000 0.569 143 I N 1.459 121.661 120.570 -0.612 0.000 2.396 143 I HA 0.211 4.765 4.170 0.640 0.000 0.289 143 I C 1.736 177.678 176.117 -0.293 0.000 1.056 143 I CA -0.525 60.397 61.300 -0.630 0.000 1.365 143 I CB 1.286 38.811 38.000 -0.791 0.000 1.407 143 I HN 0.382 nan 8.210 nan 0.000 0.509 144 V N 7.138 126.938 119.914 -0.191 0.000 2.331 144 V HA 0.039 4.543 4.120 0.640 0.000 0.242 144 V C 0.457 176.488 176.094 -0.105 0.000 1.034 144 V CA 1.138 63.401 62.300 -0.061 0.000 1.027 144 V CB -0.073 31.788 31.823 0.064 0.000 0.667 144 V HN 0.653 nan 8.190 nan 0.000 0.457 145 I N -0.673 119.802 120.570 -0.157 0.000 2.775 145 I HA 0.482 5.036 4.170 0.640 0.000 0.295 145 I C -1.089 174.953 176.117 -0.124 0.000 1.287 145 I CA -0.424 60.774 61.300 -0.170 0.000 1.029 145 I CB 2.285 40.091 38.000 -0.324 0.000 1.282 145 I HN 0.226 nan 8.210 nan 0.000 0.426 146 E N 4.534 124.717 120.200 -0.029 0.000 2.256 146 E HA 0.667 5.401 4.350 0.640 0.000 0.268 146 E C -1.453 175.182 176.600 0.060 0.000 0.877 146 E CA -0.674 55.715 56.400 -0.018 0.000 0.757 146 E CB 1.555 31.195 29.700 -0.100 0.000 1.183 146 E HN 0.628 nan 8.360 nan 0.000 0.418 147 S N 1.847 117.543 115.700 -0.006 0.000 2.554 147 S HA 0.571 5.426 4.470 0.640 0.000 0.278 147 S C -0.376 174.050 174.600 -0.289 0.000 1.242 147 S CA -0.749 57.276 58.200 -0.291 0.000 1.051 147 S CB 1.628 64.647 63.200 -0.301 0.000 0.986 147 S HN 0.269 nan 8.310 nan 0.000 0.502 148 V N 3.608 123.298 119.914 -0.375 0.000 2.443 148 V HA 0.416 4.920 4.120 0.640 0.000 0.293 148 V C -2.529 173.404 176.094 -0.267 0.000 1.021 148 V CA -2.150 59.996 62.300 -0.256 0.000 0.848 148 V CB 1.409 33.114 31.823 -0.197 0.000 0.998 148 V HN 0.749 nan 8.190 nan 0.000 0.424 149 P HA 0.069 nan 4.420 nan 0.000 0.264 149 P C 0.377 177.616 177.300 -0.102 0.000 1.183 149 P CA 0.597 63.616 63.100 -0.134 0.000 0.763 149 P CB 0.325 31.991 31.700 -0.056 0.000 0.807 150 Q N 0.162 119.917 119.800 -0.075 0.000 2.301 150 Q HA -0.278 4.446 4.340 0.640 0.000 0.163 150 Q C 1.367 177.312 176.000 -0.092 0.000 0.576 150 Q CA 1.762 57.534 55.803 -0.051 0.000 1.368 150 Q CB -1.541 27.180 28.738 -0.029 0.000 1.325 150 Q HN 0.584 nan 8.270 nan 0.000 0.946 151 R N 0.640 121.047 120.500 -0.155 0.000 2.074 151 R HA 0.018 4.742 4.340 0.640 0.000 0.218 151 R C -0.301 175.836 176.300 -0.271 0.000 1.137 151 R CA 0.892 56.882 56.100 -0.182 0.000 0.998 151 R CB 0.497 30.681 30.300 -0.192 0.000 0.895 151 R HN 0.091 nan 8.270 nan 0.000 0.442 152 D N 1.326 121.455 120.400 -0.452 0.000 2.256 152 D HA 0.118 5.142 4.640 0.640 0.000 0.240 152 D C -0.712 175.211 176.300 -0.629 0.000 1.062 152 D CA -0.376 53.140 54.000 -0.807 0.000 0.832 152 D CB 2.250 42.050 40.800 -1.666 0.000 1.135 152 D HN 0.040 nan 8.370 nan 0.000 0.484 153 L N 4.054 125.050 121.223 -0.377 0.000 2.998 153 L HA 0.205 4.929 4.340 0.640 0.000 0.234 153 L C -0.813 176.183 176.870 0.210 0.000 1.350 153 L CA -0.288 54.560 54.840 0.013 0.000 1.202 153 L CB -0.694 41.453 42.059 0.146 0.000 1.583 153 L HN 0.361 nan 8.230 nan 0.000 0.456 154 W N -1.536 119.817 121.300 0.088 0.000 2.988 154 W HA 0.435 5.479 4.660 0.640 0.000 0.355 154 W C -1.074 175.418 176.519 -0.045 0.000 1.233 154 W CA -1.017 56.418 57.345 0.150 0.000 1.176 154 W CB 0.981 30.570 29.460 0.216 0.000 1.477 154 W HN -0.121 nan 8.180 nan 0.000 0.582 155 N N 0.564 119.540 118.700 0.460 0.000 2.448 155 N HA 0.462 5.586 4.740 0.640 0.000 0.279 155 N C -0.835 175.039 175.510 0.607 0.000 1.025 155 N CA -0.326 52.859 53.050 0.224 0.000 0.898 155 N CB 1.824 40.378 38.487 0.112 0.000 1.303 155 N HN 0.586 nan 8.380 nan 0.000 0.495 156 A N 4.894 127.995 122.820 0.468 0.000 3.026 156 A HA 0.364 5.068 4.320 0.640 0.000 0.272 156 A C 0.320 178.033 177.584 0.215 0.000 1.782 156 A CA -0.270 51.942 52.037 0.292 0.000 1.451 156 A CB -1.367 17.710 19.000 0.128 0.000 1.081 156 A HN 0.681 nan 8.150 nan 0.000 0.611 157 I N -4.055 116.755 120.570 0.400 0.000 3.074 157 I HA 0.794 5.348 4.170 0.640 0.000 0.310 157 I C 0.241 176.650 176.117 0.488 0.000 1.153 157 I CA -0.790 60.747 61.300 0.395 0.000 0.993 157 I CB 2.051 40.332 38.000 0.468 0.000 1.237 157 I HN 0.994 nan 8.210 nan 0.000 0.443 158 A N 1.808 124.912 122.820 0.473 0.000 2.734 158 A HA -0.050 4.654 4.320 0.640 0.000 0.294 158 A C -2.576 175.243 177.584 0.392 0.000 1.455 158 A CA -0.021 52.314 52.037 0.498 0.000 0.730 158 A CB -2.481 16.839 19.000 0.533 0.000 1.077 158 A HN 0.680 nan 8.150 nan 0.000 0.448 159 P HA 0.512 nan 4.420 nan 0.000 0.274 159 P C -0.158 177.217 177.300 0.124 0.000 1.231 159 P CA 0.672 63.873 63.100 0.168 0.000 0.790 159 P CB 1.447 33.188 31.700 0.067 0.000 0.951 160 A N 3.346 126.144 122.820 -0.037 0.000 2.459 160 A HA 0.609 5.313 4.320 0.640 0.000 0.296 160 A C -0.862 176.522 177.584 -0.332 0.000 1.039 160 A CA -0.610 51.349 52.037 -0.129 0.000 0.698 160 A CB 0.996 19.901 19.000 -0.157 0.000 1.261 160 A HN 0.312 nan 8.150 nan 0.000 0.405 161 I N 2.533 122.875 120.570 -0.380 0.000 2.359 161 I HA 0.577 5.131 4.170 0.640 0.000 0.294 161 I C -0.580 175.276 176.117 -0.435 0.000 0.987 161 I CA -0.631 60.336 61.300 -0.555 0.000 1.225 161 I CB 1.207 38.688 38.000 -0.864 0.000 1.366 161 I HN 0.625 nan 8.210 nan 0.000 0.466 162 I N 5.057 125.420 120.570 -0.344 0.000 2.607 162 I HA 0.690 5.244 4.170 0.640 0.000 0.290 162 I C -0.546 175.579 176.117 0.013 0.000 1.129 162 I CA -0.254 60.976 61.300 -0.118 0.000 1.042 162 I CB 1.823 39.762 38.000 -0.101 0.000 1.242 162 I HN 0.655 nan 8.210 nan 0.000 0.421 163 A N 4.944 127.847 122.820 0.138 0.000 2.306 163 A HA 0.739 5.443 4.320 0.640 0.000 0.330 163 A C -0.789 176.947 177.584 0.253 0.000 1.146 163 A CA -0.390 51.768 52.037 0.202 0.000 0.827 163 A CB 0.526 19.660 19.000 0.223 0.000 1.178 163 A HN 0.782 nan 8.150 nan 0.000 0.490 164 D N -0.507 120.050 120.400 0.261 0.000 2.564 164 D HA 0.330 5.354 4.640 0.640 0.000 0.273 164 D C -0.367 175.990 176.300 0.095 0.000 1.192 164 D CA -0.421 53.717 54.000 0.230 0.000 1.080 164 D CB 0.287 41.226 40.800 0.231 0.000 1.160 164 D HN 0.232 nan 8.370 nan 0.000 0.607 165 D N -1.971 118.372 120.400 -0.095 0.000 2.340 165 D HA -0.003 5.021 4.640 0.640 0.000 0.220 165 D C 0.164 176.242 176.300 -0.370 0.000 1.039 165 D CA 0.536 54.369 54.000 -0.278 0.000 0.866 165 D CB -0.005 40.542 40.800 -0.421 0.000 0.913 165 D HN 0.378 nan 8.370 nan 0.000 0.523 166 H N -1.089 118.036 119.070 0.090 0.000 2.475 166 H HA 0.352 5.292 4.556 0.639 0.000 0.276 166 H C 1.332 176.695 175.328 0.058 0.000 1.126 166 H CA 0.274 56.362 56.048 0.068 0.000 1.023 166 H CB 0.661 30.468 29.762 0.074 0.000 1.669 166 H HN 0.073 nan 8.280 nan 0.000 0.573 167 G N 1.471 110.339 108.800 0.114 0.000 2.148 167 G HA2 -0.269 4.075 3.960 0.640 0.000 0.254 167 G HA3 -0.269 4.075 3.960 0.640 0.000 0.254 167 G C 0.083 175.016 174.900 0.056 0.000 0.981 167 G CA -0.017 45.133 45.100 0.083 0.000 0.670 167 G HN 0.437 nan 8.290 nan 0.000 0.528 168 Q N -0.849 118.993 119.800 0.070 0.000 2.306 168 Q HA 0.700 5.424 4.340 0.640 0.000 0.265 168 Q C -0.485 175.449 176.000 -0.111 0.000 1.022 168 Q CA -0.935 54.819 55.803 -0.082 0.000 0.853 168 Q CB 2.971 31.639 28.738 -0.116 0.000 1.327 168 Q HN 0.182 nan 8.270 nan 0.000 0.449 169 V N 1.303 121.011 119.914 -0.343 0.000 2.604 169 V HA 0.498 5.002 4.120 0.640 0.000 0.305 169 V C -1.286 174.474 176.094 -0.558 0.000 1.043 169 V CA -0.818 61.293 62.300 -0.314 0.000 0.888 169 V CB 1.072 32.703 31.823 -0.320 0.000 0.995 169 V HN 0.680 nan 8.190 nan 0.000 0.429 170 W N 3.471 124.535 121.300 -0.392 0.000 2.781 170 W HA 0.762 5.800 4.660 0.631 0.000 0.345 170 W C -0.132 176.004 176.519 -0.638 0.000 1.085 170 W CA -0.662 56.390 57.345 -0.488 0.000 1.198 170 W CB 1.860 31.095 29.460 -0.376 0.000 1.423 170 W HN 0.406 nan 8.180 nan 0.000 0.532 171 M N 3.176 122.388 119.600 -0.646 0.000 2.227 171 M HA 0.484 5.348 4.480 0.640 0.000 0.335 171 M C -0.191 175.844 176.300 -0.441 0.000 1.053 171 M CA -0.319 54.579 55.300 -0.670 0.000 0.973 171 M CB 1.079 33.110 32.600 -0.948 0.000 1.623 171 M HN 0.478 nan 8.290 nan 0.000 0.434 172 S N 4.624 120.174 115.700 -0.250 0.000 2.608 172 S HA 0.891 5.745 4.470 0.640 0.000 0.291 172 S C -0.709 173.938 174.600 0.078 0.000 1.146 172 S CA -0.573 57.548 58.200 -0.131 0.000 1.043 172 S CB 1.340 64.426 63.200 -0.190 0.000 1.037 172 S HN 0.747 nan 8.310 nan 0.000 0.520 173 F N -1.913 118.006 119.950 -0.053 0.000 2.858 173 F HA 0.884 5.780 4.527 0.616 0.000 0.319 173 F C -0.362 175.510 175.800 0.119 0.000 1.166 173 F CA -0.059 57.974 58.000 0.054 0.000 0.899 173 F CB 0.922 39.974 39.000 0.086 0.000 1.332 173 F HN 1.253 nan 8.300 nan 0.000 0.461 174 G N 0.300 109.248 108.800 0.248 0.000 2.326 174 G HA2 0.538 4.882 3.960 0.640 0.000 0.413 174 G HA3 0.538 4.882 3.960 0.640 0.000 0.413 174 G C -1.686 173.424 174.900 0.350 0.000 1.444 174 G CA -0.324 44.900 45.100 0.205 0.000 1.002 174 G HN 1.886 nan 8.290 nan 0.000 0.649 175 S N -0.049 115.926 115.700 0.458 0.000 2.584 175 S HA 0.680 5.534 4.470 0.640 0.000 0.282 175 S C -0.005 175.087 174.600 0.819 0.000 1.138 175 S CA 0.417 58.980 58.200 0.606 0.000 0.987 175 S CB -0.165 63.441 63.200 0.676 0.000 1.137 175 S HN 2.057 nan 8.310 nan 0.000 0.457 176 F N 2.410 122.592 119.950 0.388 0.000 2.182 176 F HA -0.277 4.627 4.527 0.629 0.000 0.318 176 F C 1.440 177.519 175.800 0.465 0.000 0.129 176 F CA 1.636 59.830 58.000 0.323 0.000 0.911 176 F CB -1.213 37.909 39.000 0.203 0.000 4.131 176 F HN 0.860 nan 8.300 nan 0.000 0.140 177 W N -1.491 120.011 121.300 0.336 0.000 1.806 177 W HA -0.299 4.741 4.660 0.633 0.000 0.271 177 W C 1.632 178.249 176.519 0.163 0.000 1.063 177 W CA 1.504 58.979 57.345 0.216 0.000 1.018 177 W CB -1.712 27.878 29.460 0.215 0.000 0.880 177 W HN 0.990 nan 8.180 nan 0.000 0.554 178 G N 1.533 110.595 108.800 0.437 0.000 3.262 178 G HA2 0.441 4.785 3.960 0.640 0.000 0.228 178 G HA3 0.441 4.785 3.960 0.640 0.000 0.228 178 G C 0.585 175.622 174.900 0.228 0.000 1.197 178 G CA 1.154 46.422 45.100 0.279 0.000 0.819 178 G HN 1.421 nan 8.290 nan 0.000 0.531 179 G N -0.192 108.750 108.800 0.238 0.000 2.484 179 G HA2 -0.188 4.156 3.960 0.640 0.000 0.225 179 G HA3 -0.188 4.156 3.960 0.640 0.000 0.225 179 G C -0.286 174.660 174.900 0.077 0.000 1.250 179 G CA -0.358 44.827 45.100 0.143 0.000 0.926 179 G HN 0.627 nan 8.290 nan 0.000 0.581 180 L N 0.813 122.031 121.223 -0.008 0.000 2.317 180 L HA 0.689 5.413 4.340 0.640 0.000 0.281 180 L C 0.187 176.936 176.870 -0.200 0.000 1.024 180 L CA -0.965 53.794 54.840 -0.135 0.000 0.810 180 L CB 1.681 43.684 42.059 -0.092 0.000 1.240 180 L HN 0.429 nan 8.230 nan 0.000 0.427 181 K N 3.017 123.163 120.400 -0.425 0.000 2.395 181 K HA 0.714 5.418 4.320 0.640 0.000 0.247 181 K C -1.400 175.040 176.600 -0.267 0.000 0.973 181 K CA -0.918 55.174 56.287 -0.325 0.000 0.828 181 K CB 3.134 35.393 32.500 -0.402 0.000 1.272 181 K HN 0.318 nan 8.250 nan 0.000 0.439 182 L N 2.344 123.500 121.223 -0.112 0.000 2.410 182 L HA 0.594 5.318 4.340 0.640 0.000 0.270 182 L C -1.530 175.300 176.870 -0.066 0.000 0.983 182 L CA -0.560 54.216 54.840 -0.107 0.000 0.822 182 L CB 1.154 43.145 42.059 -0.112 0.000 1.285 182 L HN 0.615 nan 8.230 nan 0.000 0.409 183 F N 1.852 121.641 119.950 -0.269 0.000 2.599 183 F HA 0.632 5.544 4.527 0.641 0.000 0.311 183 F C -0.821 174.870 175.800 -0.181 0.000 1.076 183 F CA -1.228 56.502 58.000 -0.449 0.000 0.937 183 F CB 1.231 39.322 39.000 -1.515 0.000 1.282 183 F HN 0.434 nan 8.300 nan 0.000 0.460 184 K N 2.757 123.024 120.400 -0.222 0.000 2.322 184 K HA 0.489 5.193 4.320 0.640 0.000 0.283 184 K C -1.030 175.328 176.600 -0.403 0.000 1.042 184 K CA -0.365 55.482 56.287 -0.733 0.000 0.958 184 K CB 0.620 32.554 32.500 -0.942 0.000 0.984 184 K HN 0.795 nan 8.250 nan 0.000 0.473 185 L N 3.988 124.899 121.223 -0.519 0.000 2.399 185 L HA 0.199 4.923 4.340 0.640 0.000 0.266 185 L C 0.689 177.420 176.870 -0.232 0.000 1.114 185 L CA -0.951 53.707 54.840 -0.303 0.000 0.804 185 L CB 0.875 42.714 42.059 -0.368 0.000 1.146 185 L HN 0.845 nan 8.230 nan 0.000 0.451 186 N N 0.088 118.717 118.700 -0.118 0.000 2.294 186 N HA -0.033 5.091 4.740 0.640 0.000 0.248 186 N C 0.240 175.692 175.510 -0.097 0.000 1.300 186 N CA -0.328 52.669 53.050 -0.088 0.000 0.925 186 N CB 0.292 38.760 38.487 -0.031 0.000 1.188 186 N HN 0.444 nan 8.380 nan 0.000 0.512 187 D N -1.174 119.193 120.400 -0.055 0.000 2.178 187 D HA -0.144 4.880 4.640 0.640 0.000 0.201 187 D C 0.378 176.678 176.300 0.001 0.000 0.980 187 D CA 1.406 55.390 54.000 -0.026 0.000 0.842 187 D CB -0.343 40.460 40.800 0.004 0.000 0.948 187 D HN 0.756 nan 8.370 nan 0.000 0.472 188 D N -0.364 120.047 120.400 0.018 0.000 2.339 188 D HA 0.033 5.057 4.640 0.640 0.000 0.217 188 D C 0.937 177.271 176.300 0.056 0.000 1.050 188 D CA -0.116 53.932 54.000 0.079 0.000 0.856 188 D CB -0.383 40.488 40.800 0.120 0.000 0.922 188 D HN 0.150 nan 8.370 nan 0.000 0.518 189 L N -0.005 121.177 121.223 -0.070 0.000 4.040 189 L HA -0.254 4.470 4.340 0.640 0.000 0.410 189 L C 1.047 177.982 176.870 0.108 0.000 1.187 189 L CA 0.979 55.757 54.840 -0.104 0.000 0.956 189 L CB -2.752 39.077 42.059 -0.383 0.000 2.022 189 L HN 0.409 nan 8.230 nan 0.000 0.897 190 T N -4.853 109.765 114.554 0.107 0.000 3.001 190 T HA 0.379 5.113 4.350 0.640 0.000 0.251 190 T C 0.725 175.476 174.700 0.086 0.000 1.040 190 T CA 0.012 62.188 62.100 0.127 0.000 0.985 190 T CB 0.593 69.523 68.868 0.105 0.000 1.011 190 T HN 0.349 nan 8.240 nan 0.000 0.509 191 R N 0.638 121.178 120.500 0.068 0.000 2.764 191 R HA 0.578 5.302 4.340 0.640 0.000 0.270 191 R C -3.234 173.127 176.300 0.102 0.000 1.014 191 R CA -2.138 53.998 56.100 0.061 0.000 0.904 191 R CB 1.353 31.662 30.300 0.016 0.000 1.236 191 R HN -0.040 nan 8.270 nan 0.000 0.466 192 P HA 0.043 nan 4.420 nan 0.000 0.265 192 P C -0.939 176.398 177.300 0.062 0.000 1.193 192 P CA 0.103 63.300 63.100 0.161 0.000 0.765 192 P CB 0.618 32.319 31.700 0.002 0.000 0.823 193 A N 3.600 126.431 122.820 0.020 0.000 2.520 193 A HA 0.132 4.836 4.320 0.640 0.000 0.235 193 A C 0.342 177.930 177.584 0.007 0.000 1.065 193 A CA 0.278 52.298 52.037 -0.029 0.000 0.764 193 A CB -0.111 18.825 19.000 -0.107 0.000 1.002 193 A HN 0.462 nan 8.150 nan 0.000 0.502 194 E N 2.007 122.207 120.200 -0.001 0.000 2.210 194 E HA 0.439 5.173 4.350 0.640 0.000 0.266 194 E C -2.186 174.415 176.600 0.003 0.000 0.883 194 E CA -1.467 54.940 56.400 0.011 0.000 0.761 194 E CB 1.151 30.855 29.700 0.007 0.000 1.156 194 E HN 0.687 nan 8.360 nan 0.000 0.412 195 P HA 0.092 nan 4.420 nan 0.000 0.272 195 P C -0.429 176.901 177.300 0.051 0.000 1.223 195 P CA -0.235 62.881 63.100 0.027 0.000 0.784 195 P CB 0.989 32.703 31.700 0.024 0.000 0.923 196 Q N 0.741 120.594 119.800 0.089 0.000 2.373 196 Q HA 0.189 4.913 4.340 0.640 0.000 0.255 196 Q C -0.018 176.111 176.000 0.216 0.000 0.980 196 Q CA 0.256 56.168 55.803 0.182 0.000 0.882 196 Q CB 0.939 29.848 28.738 0.284 0.000 1.249 196 Q HN 0.487 nan 8.270 nan 0.000 0.438 197 E N 1.869 122.219 120.200 0.250 0.000 2.244 197 E HA 0.301 5.035 4.350 0.640 0.000 0.260 197 E C -1.787 174.967 176.600 0.256 0.000 0.884 197 E CA -0.419 56.122 56.400 0.234 0.000 0.777 197 E CB 0.962 30.774 29.700 0.188 0.000 1.197 197 E HN 0.405 nan 8.360 nan 0.000 0.416 198 W N 2.322 123.568 121.300 -0.091 0.000 2.781 198 W HA 0.473 5.520 4.660 0.646 0.000 0.345 198 W C -0.326 175.913 176.519 -0.466 0.000 1.085 198 W CA -0.363 56.932 57.345 -0.083 0.000 1.198 198 W CB 1.493 30.916 29.460 -0.062 0.000 1.423 198 W HN 0.419 nan 8.180 nan 0.000 0.532 199 H N 0.609 119.832 119.070 0.255 0.000 2.856 199 H HA 0.313 5.252 4.556 0.637 0.000 0.355 199 H C -0.837 174.542 175.328 0.085 0.000 1.079 199 H CA -0.849 55.272 56.048 0.121 0.000 1.240 199 H CB 2.023 31.779 29.762 -0.010 0.000 1.701 199 H HN 0.125 nan 8.280 nan 0.000 0.527 200 S N 2.554 118.359 115.700 0.174 0.000 2.548 200 S HA 0.155 5.009 4.470 0.640 0.000 0.277 200 S C 1.781 176.434 174.600 0.088 0.000 1.315 200 S CA -0.481 57.783 58.200 0.106 0.000 1.050 200 S CB 0.373 63.632 63.200 0.099 0.000 0.918 200 S HN 0.644 nan 8.310 nan 0.000 0.497 201 I N -0.809 119.782 120.570 0.035 0.000 4.433 201 I HA 0.660 5.214 4.170 0.640 0.000 0.322 201 I C 0.392 176.520 176.117 0.019 0.000 1.284 201 I CA -0.364 60.956 61.300 0.033 0.000 1.269 201 I CB 0.265 38.218 38.000 -0.078 0.000 1.219 201 I HN 0.524 nan 8.210 nan 0.000 0.436 202 A N 1.173 123.997 122.820 0.006 0.000 2.589 202 A HA 0.834 5.538 4.320 0.640 0.000 0.296 202 A C -1.263 176.353 177.584 0.054 0.000 1.062 202 A CA -0.582 51.479 52.037 0.040 0.000 0.686 202 A CB 1.672 20.688 19.000 0.027 0.000 1.282 202 A HN 0.213 nan 8.150 nan 0.000 0.404 203 K N 0.849 121.290 120.400 0.069 0.000 2.568 203 K HA 0.682 5.386 4.320 0.640 0.000 0.273 203 K C -1.584 175.024 176.600 0.013 0.000 0.951 203 K CA -0.542 55.773 56.287 0.047 0.000 0.854 203 K CB 2.391 34.922 32.500 0.053 0.000 1.424 203 K HN 0.579 nan 8.250 nan 0.000 0.427 204 L N 0.738 121.934 121.223 -0.045 0.000 2.279 204 L HA 0.449 5.173 4.340 0.640 0.000 0.262 204 L C -0.110 176.716 176.870 -0.075 0.000 1.019 204 L CA -1.107 53.666 54.840 -0.111 0.000 0.823 204 L CB 1.666 43.575 42.059 -0.249 0.000 1.358 204 L HN 0.594 nan 8.230 nan 0.000 0.432 205 E N 1.800 121.950 120.200 -0.085 0.000 2.413 205 E HA 0.214 4.948 4.350 0.640 0.000 0.263 205 E C -0.777 175.798 176.600 -0.042 0.000 1.015 205 E CA 0.426 56.796 56.400 -0.050 0.000 0.916 205 E CB 0.565 30.233 29.700 -0.053 0.000 0.947 205 E HN 0.422 nan 8.360 nan 0.000 0.440 206 R N 2.914 123.404 120.500 -0.016 0.000 2.563 206 R HA 0.216 4.940 4.340 0.640 0.000 0.262 206 R C -1.512 174.792 176.300 0.007 0.000 1.128 206 R CA -0.432 55.664 56.100 -0.007 0.000 0.969 206 R CB 1.237 31.541 30.300 0.007 0.000 1.251 206 R HN 0.599 nan 8.270 nan 0.000 0.442 207 S N 2.117 117.818 115.700 0.002 0.000 2.562 207 S HA 0.136 4.990 4.470 0.640 0.000 0.275 207 S C 1.418 176.029 174.600 0.018 0.000 1.281 207 S CA -0.297 57.908 58.200 0.009 0.000 1.045 207 S CB 1.339 64.540 63.200 0.002 0.000 0.962 207 S HN 0.525 nan 8.310 nan 0.000 0.503 208 V N 4.789 124.718 119.914 0.025 0.000 3.141 208 V HA 0.034 4.538 4.120 0.640 0.000 0.265 208 V C 1.590 177.699 176.094 0.025 0.000 1.126 208 V CA 1.243 63.563 62.300 0.033 0.000 1.141 208 V CB -1.074 30.770 31.823 0.034 0.000 0.743 208 V HN 0.851 nan 8.190 nan 0.000 0.492 209 L N -0.453 120.780 121.223 0.016 0.000 2.376 209 L HA 0.137 4.861 4.340 0.640 0.000 0.219 209 L C 1.662 178.538 176.870 0.011 0.000 1.133 209 L CA 0.655 55.503 54.840 0.012 0.000 0.816 209 L CB -0.326 41.737 42.059 0.007 0.000 0.933 209 L HN 0.406 nan 8.230 nan 0.000 0.449 210 M N 0.889 120.494 119.600 0.009 0.000 2.252 210 M HA -0.035 4.829 4.480 0.640 0.000 0.333 210 M C 0.389 176.698 176.300 0.016 0.000 1.111 210 M CA 0.322 55.623 55.300 0.002 0.000 1.140 210 M CB 0.476 33.069 32.600 -0.012 0.000 1.538 210 M HN 0.014 nan 8.290 nan 0.000 0.448 211 D N 2.633 123.043 120.400 0.015 0.000 2.493 211 D HA -0.077 4.947 4.640 0.640 0.000 0.240 211 D C -0.008 176.334 176.300 0.069 0.000 1.142 211 D CA 0.074 54.096 54.000 0.036 0.000 0.872 211 D CB 0.784 41.604 40.800 0.034 0.000 1.173 211 D HN 0.608 nan 8.370 nan 0.000 0.467 212 D N 1.431 121.889 120.400 0.097 0.000 2.263 212 D HA -0.153 4.871 4.640 0.640 0.000 0.208 212 D C 1.919 178.413 176.300 0.323 0.000 0.971 212 D CA 0.959 55.062 54.000 0.172 0.000 0.867 212 D CB 0.035 40.898 40.800 0.105 0.000 0.929 212 D HN 0.423 nan 8.370 nan 0.000 0.492 213 S N -0.704 115.141 115.700 0.242 0.000 2.527 213 S HA -0.021 4.833 4.470 0.640 0.000 0.222 213 S C 0.866 175.701 174.600 0.391 0.000 0.985 213 S CA -0.068 58.323 58.200 0.319 0.000 0.921 213 S CB 0.114 63.414 63.200 0.168 0.000 0.772 213 S HN -0.039 nan 8.310 nan 0.000 0.529 214 Q N 0.631 120.524 119.800 0.156 0.000 2.243 214 Q HA 0.584 5.308 4.340 0.640 0.000 0.252 214 Q C 1.121 176.721 176.000 -0.666 0.000 0.909 214 Q CA 0.277 56.020 55.803 -0.101 0.000 0.922 214 Q CB 1.493 30.174 28.738 -0.095 0.000 1.215 214 Q HN 0.326 nan 8.270 nan 0.000 0.427 215 A N 2.341 124.600 122.820 -0.936 0.000 1.933 215 A HA 0.152 4.856 4.320 0.640 0.000 0.218 215 A C 1.002 178.181 177.584 -0.675 0.000 1.175 215 A CA 1.635 52.746 52.037 -1.542 0.000 0.628 215 A CB -0.665 17.781 19.000 -0.923 0.000 0.814 215 A HN 1.030 nan 8.150 nan 0.000 0.444 216 G N -1.949 106.659 108.800 -0.321 0.000 2.660 216 G HA2 -0.023 4.321 3.960 0.640 0.000 0.247 216 G HA3 -0.023 4.321 3.960 0.640 0.000 0.247 216 G C 0.556 175.472 174.900 0.027 0.000 1.328 216 G CA 0.527 45.548 45.100 -0.131 0.000 0.884 216 G HN 1.480 nan 8.290 nan 0.000 0.531 217 S N -0.845 114.847 115.700 -0.012 0.000 2.556 217 S HA 0.557 5.411 4.470 0.640 0.000 0.216 217 S C 1.296 175.830 174.600 -0.111 0.000 0.970 217 S CA 1.306 59.497 58.200 -0.016 0.000 0.912 217 S CB 0.643 63.819 63.200 -0.041 0.000 0.790 217 S HN 2.241 nan 8.310 nan 0.000 0.504 218 A N 2.084 124.807 122.820 -0.161 0.000 2.906 218 A HA 0.317 5.021 4.320 0.640 0.000 0.289 218 A C 0.284 177.453 177.584 -0.692 0.000 1.675 218 A CA -0.491 51.365 52.037 -0.302 0.000 1.372 218 A CB -0.482 18.413 19.000 -0.176 0.000 1.091 218 A HN 0.582 nan 8.150 nan 0.000 0.579 219 Q N 1.509 120.904 119.800 -0.675 0.000 2.844 219 Q HA 0.445 5.169 4.340 0.640 0.000 0.235 219 Q C -0.637 175.036 176.000 -0.545 0.000 1.336 219 Q CA 0.375 55.653 55.803 -0.874 0.000 1.026 219 Q CB 0.259 28.841 28.738 -0.261 0.000 1.513 219 Q HN 0.786 nan 8.270 nan 0.000 0.577 220 I N 1.393 121.637 120.570 -0.543 0.000 2.607 220 I HA 0.369 4.923 4.170 0.640 0.000 0.290 220 I C -1.197 174.941 176.117 0.036 0.000 1.129 220 I CA -0.356 60.889 61.300 -0.091 0.000 1.042 220 I CB 1.516 39.504 38.000 -0.020 0.000 1.242 220 I HN 0.535 nan 8.210 nan 0.000 0.421 221 E N 6.091 126.390 120.200 0.166 0.000 2.442 221 E HA 0.647 5.381 4.350 0.640 0.000 0.278 221 E C -0.684 175.982 176.600 0.110 0.000 1.082 221 E CA -0.660 55.879 56.400 0.233 0.000 0.861 221 E CB 1.570 31.534 29.700 0.441 0.000 1.462 221 E HN 1.226 nan 8.360 nan 0.000 0.458 222 A N 0.206 123.081 122.820 0.091 0.000 2.546 222 A HA -0.077 4.627 4.320 0.640 0.000 0.295 222 A C -2.284 175.256 177.584 -0.073 0.000 1.455 222 A CA 0.398 52.350 52.037 -0.141 0.000 0.730 222 A CB -1.934 16.639 19.000 -0.711 0.000 1.111 222 A HN 0.498 nan 8.150 nan 0.000 0.411 223 P HA 0.553 nan 4.420 nan 0.000 0.271 223 P C -0.457 176.909 177.300 0.109 0.000 1.218 223 P CA 0.217 63.321 63.100 0.006 0.000 0.780 223 P CB 0.611 32.273 31.700 -0.063 0.000 0.901 224 F N 2.333 122.278 119.950 -0.008 0.000 2.588 224 F HA 0.490 5.292 4.527 0.459 0.000 0.318 224 F C -1.088 174.786 175.800 0.123 0.000 1.155 224 F CA -0.876 57.148 58.000 0.040 0.000 0.967 224 F CB 1.252 40.260 39.000 0.012 0.000 1.236 224 F HN 0.101 nan 8.300 nan 0.000 0.455 225 I N 6.713 127.065 120.570 -0.363 0.000 2.404 225 I HA 0.455 5.009 4.170 0.640 0.000 0.293 225 I C -1.357 174.784 176.117 0.040 0.000 0.992 225 I CA -1.003 60.260 61.300 -0.062 0.000 1.149 225 I CB 1.841 39.776 38.000 -0.108 0.000 1.315 225 I HN 0.447 nan 8.210 nan 0.000 0.446 226 L N 6.476 127.914 121.223 0.358 0.000 2.356 226 L HA 0.559 5.283 4.340 0.640 0.000 0.277 226 L C -0.334 176.702 176.870 0.277 0.000 0.996 226 L CA -0.552 54.501 54.840 0.355 0.000 0.822 226 L CB 1.424 43.789 42.059 0.510 0.000 1.256 226 L HN 0.479 nan 8.230 nan 0.000 0.413 227 R N 3.774 124.331 120.500 0.095 0.000 2.298 227 R HA 0.528 5.252 4.340 0.640 0.000 0.310 227 R C -1.198 175.055 176.300 -0.078 0.000 1.068 227 R CA -0.060 55.948 56.100 -0.153 0.000 0.957 227 R CB 0.417 30.532 30.300 -0.308 0.000 1.003 227 R HN 0.597 nan 8.270 nan 0.000 0.454 228 K N 3.560 123.911 120.400 -0.083 0.000 2.565 228 K HA 0.527 5.231 4.320 0.640 0.000 0.249 228 K C 0.028 176.497 176.600 -0.218 0.000 0.958 228 K CA 0.215 56.353 56.287 -0.249 0.000 0.806 228 K CB 1.285 33.408 32.500 -0.628 0.000 1.194 228 K HN 0.649 nan 8.250 nan 0.000 0.434 229 G N 3.426 112.073 108.800 -0.255 0.000 2.622 229 G HA2 -0.333 4.011 3.960 0.640 0.000 0.307 229 G HA3 -0.333 4.011 3.960 0.640 0.000 0.307 229 G C 0.122 174.898 174.900 -0.206 0.000 1.226 229 G CA 0.555 45.534 45.100 -0.202 0.000 0.997 229 G HN 0.694 nan 8.290 nan 0.000 0.551 230 D N 0.383 120.656 120.400 -0.211 0.000 2.340 230 D HA 0.291 5.315 4.640 0.640 0.000 0.220 230 D C 0.196 176.157 176.300 -0.564 0.000 1.039 230 D CA 0.732 54.506 54.000 -0.377 0.000 0.866 230 D CB 0.158 40.688 40.800 -0.449 0.000 0.913 230 D HN 0.331 nan 8.370 nan 0.000 0.523 231 Y N -0.785 119.333 120.300 -0.304 0.000 2.536 231 Y HA 0.339 5.272 4.550 0.638 0.000 0.347 231 Y C -0.415 175.220 175.900 -0.441 0.000 1.000 231 Y CA -1.202 56.653 58.100 -0.408 0.000 1.051 231 Y CB 1.111 39.161 38.460 -0.683 0.000 1.259 231 Y HN -0.228 nan 8.280 nan 0.000 0.468 232 Y N 1.275 121.497 120.300 -0.130 0.000 2.313 232 Y HA 0.342 5.272 4.550 0.633 0.000 0.332 232 Y C -0.989 174.863 175.900 -0.080 0.000 1.071 232 Y CA -0.636 57.453 58.100 -0.018 0.000 1.169 232 Y CB 0.473 38.941 38.460 0.013 0.000 1.192 232 Y HN 0.398 nan 8.280 nan 0.000 0.487 233 Y N 3.707 124.128 120.300 0.202 0.000 2.331 233 Y HA 0.384 5.314 4.550 0.634 0.000 0.338 233 Y C -0.552 175.272 175.900 -0.126 0.000 0.976 233 Y CA -1.067 57.036 58.100 0.005 0.000 1.137 233 Y CB 1.242 39.612 38.460 -0.150 0.000 1.172 233 Y HN 0.426 nan 8.280 nan 0.000 0.478 234 L N 5.401 126.540 121.223 -0.140 0.000 2.255 234 L HA 0.558 5.282 4.340 0.640 0.000 0.289 234 L C -1.525 175.145 176.870 -0.334 0.000 1.046 234 L CA -0.490 54.137 54.840 -0.355 0.000 0.816 234 L CB -0.448 41.099 42.059 -0.854 0.000 1.197 234 L HN 0.342 nan 8.230 nan 0.000 0.427 235 F N 4.363 124.301 119.950 -0.019 0.000 2.385 235 F HA 0.788 5.698 4.527 0.638 0.000 0.336 235 F C 0.652 176.379 175.800 -0.123 0.000 1.100 235 F CA 0.001 57.965 58.000 -0.060 0.000 1.116 235 F CB 1.573 40.558 39.000 -0.025 0.000 1.166 235 F HN 0.673 nan 8.300 nan 0.000 0.511 236 A N 1.056 123.855 122.820 -0.035 0.000 2.572 236 A HA 0.720 5.424 4.320 0.640 0.000 0.295 236 A C -1.197 176.253 177.584 -0.223 0.000 1.072 236 A CA -0.752 51.220 52.037 -0.109 0.000 0.691 236 A CB 1.260 20.204 19.000 -0.095 0.000 1.291 236 A HN 0.542 nan 8.150 nan 0.000 0.404 237 S N 0.828 116.412 115.700 -0.193 0.000 2.457 237 S HA 0.570 5.424 4.470 0.640 0.000 0.289 237 S C -1.188 173.372 174.600 -0.067 0.000 1.163 237 S CA -0.139 57.855 58.200 -0.344 0.000 1.078 237 S CB 0.196 63.060 63.200 -0.560 0.000 0.987 237 S HN 0.489 nan 8.310 nan 0.000 0.482 238 W N 1.569 122.584 121.300 -0.474 0.000 2.627 238 W HA 0.687 5.728 4.660 0.635 0.000 0.339 238 W C 0.729 177.170 176.519 -0.131 0.000 1.058 238 W CA -0.278 56.858 57.345 -0.348 0.000 1.223 238 W CB 0.772 29.934 29.460 -0.496 0.000 1.389 238 W HN 1.056 nan 8.180 nan 0.000 0.541 239 G N 1.057 110.002 108.800 0.241 0.000 2.587 239 G HA2 -0.178 4.166 3.960 0.640 0.000 0.212 239 G HA3 -0.178 4.166 3.960 0.640 0.000 0.212 239 G C -1.709 173.457 174.900 0.442 0.000 1.327 239 G CA -0.960 44.335 45.100 0.326 0.000 0.898 239 G HN 0.534 nan 8.290 nan 0.000 0.551 240 L N 0.873 122.327 121.223 0.385 0.000 2.305 240 L HA 0.514 5.238 4.340 0.640 0.000 0.284 240 L C 1.453 178.404 176.870 0.135 0.000 1.013 240 L CA -0.811 54.194 54.840 0.274 0.000 0.819 240 L CB 1.137 43.296 42.059 0.167 0.000 1.227 240 L HN 1.080 nan 8.230 nan 0.000 0.417 241 C N 0.506 119.711 119.300 -0.158 0.000 2.480 241 C HA 0.464 5.308 4.460 0.640 0.000 0.358 241 C C 1.504 176.365 174.990 -0.215 0.000 1.309 241 C CA -0.554 58.250 59.018 -0.358 0.000 2.465 241 C CB 0.691 27.999 27.740 -0.720 0.000 2.379 241 C HN 1.108 nan 8.230 nan 0.000 0.642 242 C N 0.359 119.446 119.300 -0.355 0.000 4.456 242 C HA -0.087 4.757 4.460 0.640 0.000 0.288 242 C C 0.761 175.530 174.990 -0.367 0.000 1.374 242 C CA 1.082 59.878 59.018 -0.370 0.000 1.956 242 C CB -3.554 24.067 27.740 -0.198 0.000 1.255 242 C HN 1.066 nan 8.230 nan 0.000 0.788 243 R N -1.011 119.256 120.500 -0.389 0.000 2.734 243 R HA 0.354 5.078 4.340 0.640 0.000 0.395 243 R C 0.744 176.815 176.300 -0.381 0.000 1.096 243 R CA -0.266 55.649 56.100 -0.308 0.000 1.071 243 R CB 0.393 30.572 30.300 -0.201 0.000 1.348 243 R HN 0.413 nan 8.270 nan 0.000 0.600 244 K N 0.107 120.193 120.400 -0.524 0.000 1.844 244 K HA -0.243 4.461 4.320 0.640 0.000 0.160 244 K C 1.265 177.237 176.600 -1.047 0.000 1.448 244 K CA 1.948 57.687 56.287 -0.913 0.000 0.446 244 K CB -1.829 30.265 32.500 -0.677 0.000 0.635 244 K HN 0.424 nan 8.250 nan 0.000 0.848 245 G N 1.424 109.616 108.800 -1.013 0.000 2.535 245 G HA2 -0.177 4.167 3.960 0.640 0.000 0.218 245 G HA3 -0.177 4.167 3.960 0.640 0.000 0.218 245 G C 0.659 175.436 174.900 -0.204 0.000 1.122 245 G CA 1.300 46.115 45.100 -0.476 0.000 0.769 245 G HN 0.471 nan 8.290 nan 0.000 0.549 246 D N 0.038 120.312 120.400 -0.210 0.000 2.395 246 D HA 0.137 5.161 4.640 0.640 0.000 0.213 246 D C 0.669 176.938 176.300 -0.052 0.000 1.110 246 D CA 0.009 53.951 54.000 -0.098 0.000 0.835 246 D CB 0.536 41.281 40.800 -0.092 0.000 0.965 246 D HN 0.047 nan 8.370 nan 0.000 0.505 247 S N 0.208 115.868 115.700 -0.068 0.000 2.549 247 S HA 0.144 4.998 4.470 0.640 0.000 0.283 247 S C 1.432 176.119 174.600 0.146 0.000 1.320 247 S CA 0.071 58.286 58.200 0.024 0.000 1.058 247 S CB 1.095 64.297 63.200 0.003 0.000 0.882 247 S HN 0.330 nan 8.310 nan 0.000 0.498 248 T N -0.729 113.957 114.554 0.220 0.000 3.084 248 T HA 0.184 4.918 4.350 0.640 0.000 0.270 248 T C 0.105 175.087 174.700 0.472 0.000 1.008 248 T CA -0.364 61.903 62.100 0.277 0.000 0.900 248 T CB -0.288 68.718 68.868 0.230 0.000 1.084 248 T HN 0.454 nan 8.240 nan 0.000 0.538 249 Y N 5.298 125.787 120.300 0.316 0.000 2.810 249 Y HA 0.274 5.198 4.550 0.623 0.000 0.332 249 Y C 0.828 176.941 175.900 0.355 0.000 1.243 249 Y CA -0.215 58.080 58.100 0.325 0.000 1.537 249 Y CB 0.019 38.684 38.460 0.341 0.000 1.265 249 Y HN 0.529 nan 8.280 nan 0.000 0.572 250 H N 3.749 122.835 119.070 0.025 0.000 2.948 250 H HA 0.509 5.453 4.556 0.647 0.000 0.315 250 H C -1.976 173.240 175.328 -0.187 0.000 1.360 250 H CA -1.241 54.775 56.048 -0.054 0.000 1.125 250 H CB 0.682 30.466 29.762 0.036 0.000 1.844 250 H HN 0.561 nan 8.280 nan 0.000 0.529 251 L N 1.834 122.970 121.223 -0.146 0.000 2.329 251 L HA 0.583 5.307 4.340 0.640 0.000 0.279 251 L C 0.272 176.998 176.870 -0.240 0.000 1.014 251 L CA -1.239 53.452 54.840 -0.247 0.000 0.814 251 L CB 1.832 43.796 42.059 -0.159 0.000 1.257 251 L HN 0.564 nan 8.230 nan 0.000 0.424 252 V N 1.417 121.083 119.914 -0.412 0.000 3.046 252 V HA 0.836 5.340 4.120 0.640 0.000 0.316 252 V C -0.828 175.079 176.094 -0.311 0.000 1.104 252 V CA -0.746 61.264 62.300 -0.483 0.000 1.006 252 V CB 2.346 33.528 31.823 -1.069 0.000 1.058 252 V HN 0.497 nan 8.190 nan 0.000 0.440 253 V N 0.616 120.372 119.914 -0.263 0.000 3.049 253 V HA 1.009 5.513 4.120 0.640 0.000 0.309 253 V C 0.112 176.176 176.094 -0.050 0.000 1.148 253 V CA 0.597 62.789 62.300 -0.180 0.000 0.990 253 V CB 2.058 33.798 31.823 -0.138 0.000 1.039 253 V HN 1.668 nan 8.190 nan 0.000 0.430 254 G N 3.898 112.716 108.800 0.030 0.000 2.725 254 G HA2 0.836 5.180 3.960 0.640 0.000 0.288 254 G HA3 0.836 5.180 3.960 0.640 0.000 0.288 254 G C -1.458 173.558 174.900 0.194 0.000 1.399 254 G CA -0.864 44.362 45.100 0.210 0.000 0.859 254 G HN 1.074 nan 8.290 nan 0.000 0.479 255 R N -1.295 119.259 120.500 0.091 0.000 2.698 255 R HA 0.805 5.529 4.340 0.640 0.000 0.275 255 R C -1.621 174.518 176.300 -0.269 0.000 1.001 255 R CA -0.728 55.193 56.100 -0.297 0.000 0.896 255 R CB 1.944 31.569 30.300 -1.124 0.000 1.218 255 R HN 0.677 nan 8.270 nan 0.000 0.462 256 S N 0.428 115.919 115.700 -0.348 0.000 2.549 256 S HA 0.321 5.175 4.470 0.640 0.000 0.280 256 S C 0.122 174.648 174.600 -0.124 0.000 1.109 256 S CA -0.838 57.120 58.200 -0.403 0.000 0.905 256 S CB 1.902 64.415 63.200 -1.144 0.000 1.081 256 S HN 0.695 nan 8.310 nan 0.000 0.477 257 K N 1.347 121.659 120.400 -0.146 0.000 2.097 257 K HA 0.097 4.801 4.320 0.640 0.000 0.205 257 K C 0.335 176.871 176.600 -0.106 0.000 1.050 257 K CA 1.194 57.348 56.287 -0.222 0.000 0.938 257 K CB -0.104 32.241 32.500 -0.258 0.000 0.718 257 K HN 0.583 nan 8.250 nan 0.000 0.442 258 Q N -0.106 119.564 119.800 -0.217 0.000 2.257 258 Q HA 0.122 4.846 4.340 0.640 0.000 0.262 258 Q C 0.994 176.613 176.000 -0.634 0.000 0.997 258 Q CA -0.234 55.390 55.803 -0.298 0.000 0.873 258 Q CB 1.893 30.457 28.738 -0.290 0.000 1.312 258 Q HN -0.199 nan 8.270 nan 0.000 0.450 259 V N 2.215 121.529 119.914 -1.000 0.000 2.594 259 V HA -0.201 4.303 4.120 0.640 0.000 0.253 259 V C 1.642 177.256 176.094 -0.800 0.000 1.069 259 V CA 2.653 64.206 62.300 -1.245 0.000 1.082 259 V CB -0.342 30.629 31.823 -1.419 0.000 0.680 259 V HN 0.976 nan 8.190 nan 0.000 0.469 260 T N -2.123 111.931 114.554 -0.833 0.000 3.194 260 T HA 0.470 5.204 4.350 0.640 0.000 0.251 260 T C 0.937 175.330 174.700 -0.511 0.000 1.132 260 T CA 0.647 62.253 62.100 -0.824 0.000 1.028 260 T CB -0.295 67.864 68.868 -1.182 0.000 0.976 260 T HN 1.371 nan 8.240 nan 0.000 0.535 261 G N 2.202 110.704 108.800 -0.497 0.000 2.685 261 G HA2 0.028 4.372 3.960 0.640 0.000 0.387 261 G HA3 0.028 4.372 3.960 0.640 0.000 0.387 261 G C -2.955 171.743 174.900 -0.336 0.000 1.324 261 G CA -0.696 44.139 45.100 -0.442 0.000 0.878 261 G HN 0.456 nan 8.290 nan 0.000 0.527 262 P HA 0.506 nan 4.420 nan 0.000 0.282 262 P C -1.166 175.991 177.300 -0.239 0.000 1.249 262 P CA -0.293 62.718 63.100 -0.147 0.000 0.806 262 P CB 0.580 32.248 31.700 -0.054 0.000 0.984 263 Y N 1.528 121.791 120.300 -0.061 0.000 2.404 263 Y HA 0.284 5.228 4.550 0.656 0.000 0.344 263 Y C 0.790 176.684 175.900 -0.010 0.000 0.995 263 Y CA -0.083 57.986 58.100 -0.052 0.000 1.201 263 Y CB 0.483 38.901 38.460 -0.069 0.000 1.151 263 Y HN 0.073 nan 8.280 nan 0.000 0.517 264 L N 3.953 125.240 121.223 0.106 0.000 2.334 264 L HA 0.441 5.165 4.340 0.640 0.000 0.272 264 L C -0.123 176.863 176.870 0.192 0.000 1.020 264 L CA -1.193 53.716 54.840 0.116 0.000 0.812 264 L CB 1.451 43.562 42.059 0.088 0.000 1.264 264 L HN 0.596 nan 8.230 nan 0.000 0.439 265 D N 0.496 120.948 120.400 0.087 0.000 2.511 265 D HA 0.153 5.177 4.640 0.640 0.000 0.276 265 D C 0.550 176.692 176.300 -0.264 0.000 1.220 265 D CA -0.537 53.419 54.000 -0.074 0.000 1.077 265 D CB 0.724 41.445 40.800 -0.132 0.000 1.126 265 D HN 0.325 nan 8.370 nan 0.000 0.583 266 K N -1.517 118.434 120.400 -0.747 0.000 2.209 266 K HA -0.083 4.621 4.320 0.640 0.000 0.204 266 K C 1.606 178.047 176.600 -0.266 0.000 1.048 266 K CA 1.687 57.506 56.287 -0.779 0.000 0.940 266 K CB -0.357 31.579 32.500 -0.940 0.000 0.729 266 K HN 0.678 nan 8.250 nan 0.000 0.451 267 T N -3.286 111.161 114.554 -0.178 0.000 3.107 267 T HA 0.202 4.936 4.350 0.640 0.000 0.249 267 T C 1.220 175.906 174.700 -0.024 0.000 1.096 267 T CA 0.294 62.346 62.100 -0.080 0.000 1.012 267 T CB 0.546 69.376 68.868 -0.064 0.000 0.977 267 T HN 0.302 nan 8.240 nan 0.000 0.527 268 G N 1.380 110.178 108.800 -0.003 0.000 2.132 268 G HA2 -0.249 4.095 3.960 0.640 0.000 0.234 268 G HA3 -0.249 4.095 3.960 0.640 0.000 0.234 268 G C -0.005 174.912 174.900 0.028 0.000 0.989 268 G CA -0.114 45.004 45.100 0.031 0.000 0.676 268 G HN 0.794 nan 8.290 nan 0.000 0.522 269 R N 0.888 121.400 120.500 0.021 0.000 2.254 269 R HA 0.492 5.216 4.340 0.640 0.000 0.318 269 R C -0.079 176.252 176.300 0.052 0.000 1.031 269 R CA -0.658 55.462 56.100 0.033 0.000 0.905 269 R CB 0.568 30.887 30.300 0.033 0.000 1.050 269 R HN 0.134 nan 8.270 nan 0.000 0.456 270 D N 4.198 124.631 120.400 0.055 0.000 2.450 270 D HA -0.054 4.970 4.640 0.640 0.000 0.247 270 D C 0.878 177.231 176.300 0.089 0.000 1.162 270 D CA 0.420 54.461 54.000 0.068 0.000 0.879 270 D CB 0.752 41.584 40.800 0.053 0.000 1.163 270 D HN 0.625 nan 8.370 nan 0.000 0.472 271 M N 2.824 122.490 119.600 0.110 0.000 2.358 271 M HA -0.165 4.699 4.480 0.640 0.000 0.264 271 M C 1.255 177.621 176.300 0.110 0.000 1.064 271 M CA 0.666 56.040 55.300 0.124 0.000 1.093 271 M CB -0.152 32.511 32.600 0.106 0.000 1.401 271 M HN 0.319 nan 8.290 nan 0.000 0.440 272 N N 0.665 119.419 118.700 0.092 0.000 2.520 272 N HA -0.093 5.031 4.740 0.640 0.000 0.185 272 N C 0.480 176.027 175.510 0.062 0.000 1.068 272 N CA 0.915 54.009 53.050 0.074 0.000 0.911 272 N CB 0.059 38.588 38.487 0.069 0.000 0.961 272 N HN 0.544 nan 8.380 nan 0.000 0.446 273 Q N -1.060 118.778 119.800 0.064 0.000 2.158 273 Q HA 0.299 5.023 4.340 0.640 0.000 0.306 273 Q C 0.192 176.224 176.000 0.054 0.000 0.878 273 Q CA -0.205 55.627 55.803 0.047 0.000 1.136 273 Q CB 0.898 29.659 28.738 0.038 0.000 1.253 273 Q HN 0.246 nan 8.270 nan 0.000 0.441 274 G N 0.294 109.143 108.800 0.080 0.000 2.157 274 G HA2 -0.248 4.096 3.960 0.640 0.000 0.248 274 G HA3 -0.248 4.096 3.960 0.640 0.000 0.248 274 G C 0.467 175.513 174.900 0.243 0.000 0.979 274 G CA -0.261 44.901 45.100 0.104 0.000 0.650 274 G HN 0.542 nan 8.290 nan 0.000 0.529 275 G N -0.471 108.447 108.800 0.196 0.000 2.594 275 G HA2 0.696 5.040 3.960 0.640 0.000 0.243 275 G HA3 0.696 5.040 3.960 0.640 0.000 0.243 275 G C 0.522 175.542 174.900 0.200 0.000 1.229 275 G CA 0.507 45.714 45.100 0.178 0.000 0.843 275 G HN 1.797 nan 8.290 nan 0.000 0.578 276 G N -0.814 108.000 108.800 0.023 0.000 2.146 276 G HA2 0.426 4.770 3.960 0.640 0.000 0.261 276 G HA3 0.426 4.770 3.960 0.640 0.000 0.261 276 G C -0.737 173.964 174.900 -0.332 0.000 1.745 276 G CA -0.512 44.429 45.100 -0.265 0.000 0.905 276 G HN 0.802 nan 8.290 nan 0.000 0.746 277 S N 0.767 116.278 115.700 -0.314 0.000 2.508 277 S HA 0.552 5.406 4.470 0.640 0.000 0.284 277 S C 0.362 174.804 174.600 -0.263 0.000 1.192 277 S CA -0.648 57.375 58.200 -0.294 0.000 1.070 277 S CB 1.603 64.563 63.200 -0.400 0.000 1.004 277 S HN 1.063 nan 8.310 nan 0.000 0.493 278 L N 3.977 125.087 121.223 -0.188 0.000 2.559 278 L HA 0.097 4.821 4.340 0.640 0.000 0.274 278 L C 0.573 177.385 176.870 -0.097 0.000 1.205 278 L CA 0.497 55.269 54.840 -0.113 0.000 0.907 278 L CB 0.186 42.211 42.059 -0.058 0.000 1.153 278 L HN 0.749 nan 8.230 nan 0.000 0.490 279 L N 6.665 127.846 121.223 -0.070 0.000 2.347 279 L HA 0.514 5.238 4.340 0.640 0.000 0.196 279 L C 0.215 177.058 176.870 -0.046 0.000 1.072 279 L CA 0.856 55.667 54.840 -0.048 0.000 0.817 279 L CB 0.230 42.284 42.059 -0.010 0.000 1.029 279 L HN 0.634 nan 8.230 nan 0.000 0.478 280 I N 0.124 120.676 120.570 -0.031 0.000 2.743 280 I HA 0.282 4.836 4.170 0.640 0.000 0.292 280 I C -1.602 174.532 176.117 0.028 0.000 1.343 280 I CA -0.597 60.690 61.300 -0.022 0.000 1.038 280 I CB 1.484 39.449 38.000 -0.057 0.000 1.311 280 I HN 0.235 nan 8.210 nan 0.000 0.426 281 K N 5.253 125.675 120.400 0.036 0.000 2.395 281 K HA 0.827 5.531 4.320 0.640 0.000 0.245 281 K C -0.261 176.394 176.600 0.091 0.000 1.017 281 K CA -0.859 55.471 56.287 0.072 0.000 0.852 281 K CB 1.813 34.307 32.500 -0.011 0.000 1.311 281 K HN 0.550 nan 8.250 nan 0.000 0.452 282 G N 0.199 109.083 108.800 0.141 0.000 2.616 282 G HA2 0.315 4.659 3.960 0.640 0.000 0.268 282 G HA3 0.315 4.659 3.960 0.640 0.000 0.268 282 G C -0.680 174.320 174.900 0.167 0.000 1.213 282 G CA -0.472 44.746 45.100 0.198 0.000 0.926 282 G HN 0.884 nan 8.290 nan 0.000 0.523 283 N N -2.732 116.096 118.700 0.213 0.000 3.387 283 N HA 0.217 5.341 4.740 0.640 0.000 0.322 283 N C 1.037 176.633 175.510 0.142 0.000 1.588 283 N CA -0.424 52.723 53.050 0.161 0.000 0.778 283 N CB 0.816 39.402 38.487 0.164 0.000 1.883 283 N HN 0.482 nan 8.380 nan 0.000 0.628 284 K N -0.368 120.087 120.400 0.093 0.000 2.211 284 K HA -0.029 4.675 4.320 0.640 0.000 0.204 284 K C 1.163 177.752 176.600 -0.018 0.000 1.047 284 K CA 1.095 57.410 56.287 0.047 0.000 0.935 284 K CB -0.059 32.457 32.500 0.027 0.000 0.728 284 K HN 0.418 nan 8.250 nan 0.000 0.452 285 R N -0.727 119.737 120.500 -0.061 0.000 2.189 285 R HA 0.079 4.803 4.340 0.640 0.000 0.203 285 R C -0.234 175.653 176.300 -0.689 0.000 1.012 285 R CA 0.521 56.401 56.100 -0.367 0.000 1.015 285 R CB 0.267 30.345 30.300 -0.370 0.000 0.938 285 R HN 0.179 nan 8.270 nan 0.000 0.472 286 W N 0.540 121.903 121.300 0.105 0.000 2.517 286 W HA 0.338 5.384 4.660 0.643 0.000 0.301 286 W C -1.138 175.506 176.519 0.208 0.000 1.002 286 W CA -0.594 56.840 57.345 0.148 0.000 1.415 286 W CB 1.436 30.962 29.460 0.110 0.000 1.275 286 W HN -0.332 nan 8.180 nan 0.000 0.413 287 V N 4.113 124.282 119.914 0.426 0.000 2.288 287 V HA 0.770 5.274 4.120 0.640 0.000 0.266 287 V C 0.701 177.085 176.094 0.482 0.000 1.048 287 V CA -0.345 62.191 62.300 0.392 0.000 0.842 287 V CB 0.212 32.263 31.823 0.381 0.000 1.064 287 V HN 0.766 nan 8.190 nan 0.000 0.472 288 G N 4.739 113.813 108.800 0.457 0.000 2.879 288 G HA2 0.232 4.576 3.960 0.640 0.000 0.686 288 G HA3 0.232 4.576 3.960 0.640 0.000 0.686 288 G C -1.335 173.909 174.900 0.575 0.000 1.115 288 G CA -0.280 45.162 45.100 0.570 0.000 0.770 288 G HN 1.573 nan 8.290 nan 0.000 0.601 289 L N -0.416 121.067 121.223 0.434 0.000 2.710 289 L HA 1.089 5.813 4.340 0.640 0.000 0.260 289 L C 0.573 177.442 176.870 -0.001 0.000 0.993 289 L CA 0.244 55.179 54.840 0.160 0.000 0.877 289 L CB 1.283 43.381 42.059 0.064 0.000 1.461 289 L HN 2.636 nan 8.230 nan 0.000 0.413 290 G N -0.823 107.806 108.800 -0.285 0.000 2.373 290 G HA2 0.331 4.675 3.960 0.640 0.000 0.250 290 G HA3 0.331 4.675 3.960 0.640 0.000 0.250 290 G C -0.625 174.032 174.900 -0.405 0.000 1.304 290 G CA 0.236 45.066 45.100 -0.449 0.000 0.948 290 G HN 1.839 nan 8.290 nan 0.000 0.474 291 H N 0.832 119.704 119.070 -0.331 0.000 2.499 291 H HA -0.164 4.601 4.556 0.348 0.000 0.321 291 H C 0.799 176.048 175.328 -0.131 0.000 1.026 291 H CA 0.879 56.884 56.048 -0.072 0.000 1.077 291 H CB -1.126 28.744 29.762 0.179 0.000 1.612 291 H HN 0.809 nan 8.280 nan 0.000 0.374 292 N N 0.890 119.511 118.700 -0.132 0.000 2.458 292 N HA 0.412 5.536 4.740 0.640 0.000 0.271 292 N C -0.269 175.012 175.510 -0.381 0.000 1.210 292 N CA -0.033 52.867 53.050 -0.251 0.000 0.978 292 N CB 1.948 40.190 38.487 -0.408 0.000 1.206 292 N HN 0.350 nan 8.380 nan 0.000 0.536 293 S N -1.312 114.005 115.700 -0.639 0.000 2.745 293 S HA 0.924 5.778 4.470 0.640 0.000 0.306 293 S C -0.995 172.806 174.600 -1.333 0.000 1.137 293 S CA -0.873 56.435 58.200 -1.487 0.000 0.900 293 S CB 1.475 64.146 63.200 -0.882 0.000 1.176 293 S HN 1.098 nan 8.310 nan 0.000 0.520 294 A N 0.198 121.993 122.820 -1.709 0.000 2.577 294 A HA 0.731 5.435 4.320 0.640 0.000 0.297 294 A C -2.163 174.854 177.584 -0.945 0.000 1.060 294 A CA -0.712 50.759 52.037 -0.943 0.000 0.697 294 A CB 0.672 19.256 19.000 -0.693 0.000 1.281 294 A HN 0.816 nan 8.150 nan 0.000 0.402 295 Y N -0.459 119.643 120.300 -0.330 0.000 2.571 295 Y HA 0.636 5.566 4.550 0.633 0.000 0.341 295 Y C 0.221 175.860 175.900 -0.436 0.000 1.076 295 Y CA -0.644 57.185 58.100 -0.451 0.000 1.029 295 Y CB 2.569 40.385 38.460 -1.073 0.000 1.308 295 Y HN 0.521 nan 8.280 nan 0.000 0.461 296 T N 2.832 117.326 114.554 -0.099 0.000 2.772 296 T HA 0.298 5.032 4.350 0.640 0.000 0.288 296 T C -1.394 173.388 174.700 0.136 0.000 0.994 296 T CA -0.528 61.592 62.100 0.033 0.000 0.951 296 T CB 0.120 69.041 68.868 0.087 0.000 0.933 296 T HN 0.316 nan 8.240 nan 0.000 0.447 297 W N 2.063 123.610 121.300 0.411 0.000 2.538 297 W HA 0.292 5.332 4.660 0.634 0.000 0.322 297 W C -0.181 176.529 176.519 0.320 0.000 1.028 297 W CA -1.182 56.380 57.345 0.363 0.000 1.228 297 W CB 0.452 30.152 29.460 0.400 0.000 1.356 297 W HN 0.695 nan 8.180 nan 0.000 0.452 298 D N 1.789 122.443 120.400 0.425 0.000 2.708 298 D HA -0.164 4.860 4.640 0.640 0.000 0.236 298 D C 1.256 177.706 176.300 0.249 0.000 1.146 298 D CA 2.130 56.304 54.000 0.289 0.000 0.662 298 D CB -1.188 39.781 40.800 0.282 0.000 1.059 298 D HN 0.892 nan 8.370 nan 0.000 0.428 299 G N -0.716 108.213 108.800 0.216 0.000 2.143 299 G HA2 -0.341 4.003 3.960 0.640 0.000 0.249 299 G HA3 -0.341 4.003 3.960 0.640 0.000 0.249 299 G C 0.234 175.212 174.900 0.131 0.000 0.981 299 G CA 0.796 45.982 45.100 0.142 0.000 0.665 299 G HN 0.537 nan 8.290 nan 0.000 0.528 300 K N -0.117 120.396 120.400 0.188 0.000 2.482 300 K HA 0.589 5.293 4.320 0.640 0.000 0.257 300 K C -1.416 175.178 176.600 -0.011 0.000 0.969 300 K CA -1.050 55.273 56.287 0.060 0.000 0.842 300 K CB 1.655 34.172 32.500 0.029 0.000 1.359 300 K HN 0.061 nan 8.250 nan 0.000 0.441 301 D N 0.762 121.004 120.400 -0.263 0.000 2.252 301 D HA 0.395 5.419 4.640 0.640 0.000 0.245 301 D C -1.057 174.881 176.300 -0.603 0.000 1.009 301 D CA -0.203 53.668 54.000 -0.215 0.000 0.870 301 D CB 1.329 42.165 40.800 0.060 0.000 1.251 301 D HN 0.306 nan 8.370 nan 0.000 0.460 302 Y N 0.079 120.246 120.300 -0.222 0.000 2.470 302 Y HA 0.376 5.306 4.550 0.635 0.000 0.341 302 Y C -0.602 175.102 175.900 -0.327 0.000 1.021 302 Y CA -1.112 56.836 58.100 -0.254 0.000 1.025 302 Y CB 1.937 40.266 38.460 -0.219 0.000 1.266 302 Y HN 0.161 nan 8.280 nan 0.000 0.448 303 L N 3.728 124.836 121.223 -0.192 0.000 2.307 303 L HA 0.828 5.552 4.340 0.640 0.000 0.284 303 L C -1.291 175.437 176.870 -0.236 0.000 1.023 303 L CA -0.588 54.056 54.840 -0.326 0.000 0.810 303 L CB 1.252 43.090 42.059 -0.368 0.000 1.231 303 L HN 0.465 nan 8.230 nan 0.000 0.423 304 V N 6.437 126.199 119.914 -0.253 0.000 2.487 304 V HA 0.670 5.174 4.120 0.640 0.000 0.298 304 V C -0.538 175.437 176.094 -0.197 0.000 1.028 304 V CA -0.492 61.717 62.300 -0.151 0.000 0.860 304 V CB 1.444 33.294 31.823 0.045 0.000 0.991 304 V HN 0.767 nan 8.190 nan 0.000 0.427 305 L N 2.095 123.204 121.223 -0.189 0.000 2.765 305 L HA 0.734 5.458 4.340 0.640 0.000 0.263 305 L C -0.596 176.186 176.870 -0.146 0.000 1.068 305 L CA -0.710 54.010 54.840 -0.200 0.000 0.903 305 L CB 1.939 43.837 42.059 -0.269 0.000 1.512 305 L HN 0.768 nan 8.230 nan 0.000 0.404 306 H N 0.082 119.066 119.070 -0.143 0.000 2.533 306 H HA 0.971 5.903 4.556 0.626 0.000 0.343 306 H C -1.420 173.776 175.328 -0.220 0.000 1.160 306 H CA -0.687 55.249 56.048 -0.187 0.000 1.218 306 H CB 2.014 31.637 29.762 -0.231 0.000 1.566 306 H HN 1.069 nan 8.280 nan 0.000 0.522 307 A N 2.659 125.471 122.820 -0.013 0.000 2.455 307 A HA 0.431 5.135 4.320 0.640 0.000 0.300 307 A C -1.965 175.792 177.584 0.290 0.000 1.040 307 A CA -0.806 51.270 52.037 0.064 0.000 0.697 307 A CB 1.062 20.054 19.000 -0.012 0.000 1.265 307 A HN 0.619 nan 8.150 nan 0.000 0.407 308 Y N 1.042 121.676 120.300 0.557 0.000 2.404 308 Y HA 0.375 5.311 4.550 0.643 0.000 0.344 308 Y C 0.786 176.882 175.900 0.326 0.000 0.995 308 Y CA -0.007 58.362 58.100 0.448 0.000 1.201 308 Y CB 0.962 39.664 38.460 0.402 0.000 1.151 308 Y HN 0.732 nan 8.280 nan 0.000 0.517 309 E N 2.644 122.977 120.200 0.221 0.000 2.105 309 E HA 0.365 5.099 4.350 0.640 0.000 0.285 309 E C 0.568 176.907 176.600 -0.435 0.000 1.055 309 E CA -0.121 56.048 56.400 -0.384 0.000 0.843 309 E CB 0.804 30.284 29.700 -0.368 0.000 1.067 309 E HN 0.904 nan 8.360 nan 0.000 0.398 310 A N 4.346 126.829 122.820 -0.562 0.000 1.972 310 A HA -0.172 4.532 4.320 0.640 0.000 0.219 310 A C 2.013 179.213 177.584 -0.640 0.000 1.169 310 A CA 1.698 53.260 52.037 -0.793 0.000 0.635 310 A CB -0.313 18.422 19.000 -0.442 0.000 0.810 310 A HN 0.686 nan 8.150 nan 0.000 0.446 311 A N -1.291 121.258 122.820 -0.453 0.000 2.206 311 A HA 0.117 4.821 4.320 0.640 0.000 0.211 311 A C 0.954 178.395 177.584 -0.238 0.000 1.158 311 A CA 1.313 53.168 52.037 -0.303 0.000 0.761 311 A CB -0.180 18.673 19.000 -0.245 0.000 0.801 311 A HN 0.358 nan 8.150 nan 0.000 0.473 312 D N 0.120 120.366 120.400 -0.257 0.000 2.886 312 D HA 0.147 5.171 4.640 0.640 0.000 0.355 312 D C -0.309 175.920 176.300 -0.119 0.000 1.274 312 D CA -0.439 53.475 54.000 -0.142 0.000 0.836 312 D CB -0.822 39.929 40.800 -0.082 0.000 1.109 312 D HN 0.147 nan 8.370 nan 0.000 0.488 313 N N 1.702 120.308 118.700 -0.157 0.000 2.696 313 N HA -0.297 4.827 4.740 0.640 0.000 0.249 313 N C -0.367 175.191 175.510 0.080 0.000 1.090 313 N CA 0.948 53.970 53.050 -0.047 0.000 0.716 313 N CB -1.509 36.993 38.487 0.024 0.000 1.020 313 N HN 0.548 nan 8.380 nan 0.000 0.548 314 Y N -3.970 116.346 120.300 0.027 0.000 4.079 314 Y HA -0.254 4.679 4.550 0.638 0.000 0.223 314 Y C 0.738 176.763 175.900 0.208 0.000 1.155 314 Y CA 0.366 58.526 58.100 0.100 0.000 1.805 314 Y CB -1.709 36.768 38.460 0.028 0.000 1.571 314 Y HN 0.354 nan 8.280 nan 0.000 0.654 315 L N 3.180 124.538 121.223 0.225 0.000 2.361 315 L HA 0.169 4.893 4.340 0.640 0.000 0.278 315 L C 0.701 177.747 176.870 0.294 0.000 1.113 315 L CA -0.587 54.395 54.840 0.236 0.000 0.849 315 L CB 0.546 42.684 42.059 0.132 0.000 1.155 315 L HN 0.231 nan 8.230 nan 0.000 0.452 316 Q N 4.448 124.445 119.800 0.328 0.000 2.263 316 Q HA 0.102 4.826 4.340 0.640 0.000 0.289 316 Q C -0.993 175.102 176.000 0.159 0.000 1.061 316 Q CA 0.282 56.189 55.803 0.173 0.000 0.927 316 Q CB 0.428 29.186 28.738 0.034 0.000 1.154 316 Q HN 0.393 nan 8.270 nan 0.000 0.378 317 K N 2.553 123.069 120.400 0.193 0.000 2.259 317 K HA 0.394 5.098 4.320 0.640 0.000 0.249 317 K C -0.286 176.359 176.600 0.074 0.000 0.942 317 K CA -1.354 55.028 56.287 0.159 0.000 0.816 317 K CB 1.679 34.343 32.500 0.273 0.000 1.155 317 K HN 0.636 nan 8.250 nan 0.000 0.428 318 L N 2.212 123.457 121.223 0.037 0.000 2.490 318 L HA 0.079 4.803 4.340 0.640 0.000 0.274 318 L C -0.558 176.327 176.870 0.026 0.000 1.201 318 L CA 1.090 55.930 54.840 -0.001 0.000 0.869 318 L CB 0.156 42.188 42.059 -0.046 0.000 1.123 318 L HN 0.291 nan 8.230 nan 0.000 0.484 319 K N 6.892 127.205 120.400 -0.146 0.000 2.482 319 K HA 0.512 5.216 4.320 0.640 0.000 0.251 319 K C -1.216 175.070 176.600 -0.524 0.000 0.936 319 K CA -0.285 55.816 56.287 -0.311 0.000 0.791 319 K CB 1.949 34.263 32.500 -0.309 0.000 1.213 319 K HN 0.579 nan 8.250 nan 0.000 0.428 320 I N 4.230 124.200 120.570 -1.000 0.000 2.389 320 I HA 0.366 4.920 4.170 0.640 0.000 0.288 320 I C -0.739 175.146 176.117 -0.387 0.000 0.999 320 I CA -1.061 59.861 61.300 -0.629 0.000 1.129 320 I CB 1.155 38.760 38.000 -0.659 0.000 1.288 320 I HN 0.217 nan 8.210 nan 0.000 0.444 321 L N 6.059 127.166 121.223 -0.195 0.000 2.354 321 L HA 0.445 5.169 4.340 0.640 0.000 0.269 321 L C 0.043 176.843 176.870 -0.116 0.000 1.005 321 L CA -0.603 54.160 54.840 -0.130 0.000 0.819 321 L CB 1.307 43.266 42.059 -0.166 0.000 1.311 321 L HN 0.446 nan 8.230 nan 0.000 0.423 322 N N 2.028 120.642 118.700 -0.143 0.000 2.475 322 N HA 0.197 5.321 4.740 0.640 0.000 0.267 322 N C -0.875 174.293 175.510 -0.570 0.000 1.169 322 N CA -0.394 52.429 53.050 -0.379 0.000 0.947 322 N CB 1.421 39.724 38.487 -0.307 0.000 1.061 322 N HN 0.291 nan 8.380 nan 0.000 0.466 323 L N 4.056 124.883 121.223 -0.661 0.000 2.257 323 L HA 0.280 5.004 4.340 0.640 0.000 0.290 323 L C -0.388 175.992 176.870 -0.816 0.000 1.044 323 L CA -0.365 54.088 54.840 -0.645 0.000 0.810 323 L CB -0.007 41.759 42.059 -0.488 0.000 1.193 323 L HN 0.524 nan 8.230 nan 0.000 0.425 324 H N 2.676 121.455 119.070 -0.486 0.000 2.630 324 H HA 0.642 5.584 4.556 0.643 0.000 0.343 324 H C -1.402 173.465 175.328 -0.768 0.000 1.232 324 H CA -0.096 55.717 56.048 -0.392 0.000 1.294 324 H CB 0.986 30.638 29.762 -0.183 0.000 1.746 324 H HN 0.542 nan 8.280 nan 0.000 0.593 325 W N 1.055 122.391 121.300 0.061 0.000 2.781 325 W HA 0.238 5.278 4.660 0.633 0.000 0.333 325 W C -0.863 175.675 176.519 0.031 0.000 1.047 325 W CA -0.849 56.495 57.345 -0.001 0.000 1.236 325 W CB 0.997 30.416 29.460 -0.068 0.000 1.394 325 W HN 0.634 nan 8.180 nan 0.000 0.466 326 D N 0.052 120.578 120.400 0.210 0.000 2.451 326 D HA 0.351 5.375 4.640 0.640 0.000 0.259 326 D C 1.506 177.902 176.300 0.159 0.000 1.201 326 D CA -0.427 53.666 54.000 0.156 0.000 1.028 326 D CB 0.358 41.239 40.800 0.135 0.000 1.095 326 D HN 0.471 nan 8.370 nan 0.000 0.539 327 G N -1.078 107.795 108.800 0.121 0.000 2.498 327 G HA2 -0.201 4.143 3.960 0.640 0.000 0.219 327 G HA3 -0.201 4.143 3.960 0.640 0.000 0.219 327 G C 0.881 175.851 174.900 0.116 0.000 1.119 327 G CA 0.453 45.613 45.100 0.100 0.000 0.766 327 G HN 0.490 nan 8.290 nan 0.000 0.552 328 E N -0.823 119.483 120.200 0.176 0.000 2.481 328 E HA 0.358 5.092 4.350 0.640 0.000 0.198 328 E C 1.460 178.135 176.600 0.125 0.000 1.027 328 E CA 0.428 56.960 56.400 0.220 0.000 0.900 328 E CB 0.377 30.288 29.700 0.350 0.000 0.993 328 E HN 0.292 nan 8.360 nan 0.000 0.482 329 G N 0.250 109.093 108.800 0.071 0.000 2.132 329 G HA2 -0.232 4.112 3.960 0.640 0.000 0.228 329 G HA3 -0.232 4.112 3.960 0.640 0.000 0.228 329 G C -0.619 174.154 174.900 -0.212 0.000 1.000 329 G CA -0.306 44.743 45.100 -0.085 0.000 0.693 329 G HN 0.142 nan 8.290 nan 0.000 0.515 330 W N 0.665 122.091 121.300 0.210 0.000 2.606 330 W HA 0.610 5.651 4.660 0.634 0.000 0.332 330 W C -1.826 174.685 176.519 -0.013 0.000 1.052 330 W CA -2.547 54.887 57.345 0.147 0.000 1.223 330 W CB 1.488 30.973 29.460 0.043 0.000 1.383 330 W HN -0.037 nan 8.180 nan 0.000 0.524 331 P HA 0.017 nan 4.420 nan 0.000 0.271 331 P C -1.134 175.996 177.300 -0.283 0.000 1.218 331 P CA -0.030 62.687 63.100 -0.638 0.000 0.780 331 P CB 1.355 32.612 31.700 -0.737 0.000 0.901 332 Q N 1.073 120.662 119.800 -0.350 0.000 2.309 332 Q HA 0.536 5.260 4.340 0.640 0.000 0.273 332 Q C -1.527 174.392 176.000 -0.135 0.000 1.040 332 Q CA -0.879 54.829 55.803 -0.157 0.000 0.834 332 Q CB 2.403 31.097 28.738 -0.073 0.000 1.345 332 Q HN 0.365 nan 8.270 nan 0.000 0.414 333 V N -0.451 119.412 119.914 -0.085 0.000 3.001 333 V HA 0.630 5.134 4.120 0.640 0.000 0.314 333 V C -1.051 175.033 176.094 -0.017 0.000 1.099 333 V CA -0.926 61.346 62.300 -0.048 0.000 0.989 333 V CB 1.993 33.742 31.823 -0.122 0.000 1.040 333 V HN 0.833 nan 8.190 nan 0.000 0.434 334 D N 1.596 122.001 120.400 0.007 0.000 2.373 334 D HA 0.239 5.263 4.640 0.640 0.000 0.227 334 D C 1.052 177.341 176.300 -0.017 0.000 1.091 334 D CA 0.098 54.095 54.000 -0.004 0.000 0.840 334 D CB 1.737 42.544 40.800 0.011 0.000 1.060 334 D HN 0.909 nan 8.370 nan 0.000 0.502 335 E N 2.959 123.148 120.200 -0.018 0.000 2.338 335 E HA -0.188 4.546 4.350 0.640 0.000 0.197 335 E C 0.943 177.540 176.600 -0.005 0.000 1.007 335 E CA 0.835 57.222 56.400 -0.021 0.000 0.849 335 E CB 0.046 29.746 29.700 -0.000 0.000 0.774 335 E HN 0.353 nan 8.360 nan 0.000 0.506 336 K N 0.871 121.279 120.400 0.013 0.000 2.211 336 K HA -0.139 4.565 4.320 0.640 0.000 0.204 336 K C 1.782 178.397 176.600 0.024 0.000 1.047 336 K CA 1.557 57.864 56.287 0.033 0.000 0.935 336 K CB -0.015 32.505 32.500 0.034 0.000 0.728 336 K HN 0.292 nan 8.250 nan 0.000 0.452 337 E N 0.746 120.947 120.200 0.001 0.000 2.338 337 E HA -0.125 4.609 4.350 0.640 0.000 0.197 337 E C 1.680 178.247 176.600 -0.056 0.000 1.007 337 E CA 0.439 56.841 56.400 0.003 0.000 0.849 337 E CB -0.094 29.609 29.700 0.005 0.000 0.774 337 E HN 0.292 nan 8.360 nan 0.000 0.506 338 L N 1.155 122.282 121.223 -0.160 0.000 2.127 338 L HA -0.235 4.489 4.340 0.640 0.000 0.211 338 L C 1.784 178.475 176.870 -0.298 0.000 1.089 338 L CA 1.055 55.631 54.840 -0.440 0.000 0.757 338 L CB -0.321 41.328 42.059 -0.684 0.000 0.899 338 L HN 0.128 nan 8.230 nan 0.000 0.434 339 D N -0.998 119.422 120.400 0.033 0.000 2.216 339 D HA -0.068 4.956 4.640 0.640 0.000 0.208 339 D C 2.302 178.676 176.300 0.122 0.000 0.960 339 D CA 1.553 55.674 54.000 0.202 0.000 0.861 339 D CB 0.116 41.052 40.800 0.227 0.000 0.985 339 D HN 0.355 nan 8.370 nan 0.000 0.493 340 S N -0.505 115.244 115.700 0.082 0.000 2.501 340 S HA -0.083 4.771 4.470 0.640 0.000 0.220 340 S C 0.757 175.396 174.600 0.065 0.000 0.997 340 S CA -0.378 57.862 58.200 0.067 0.000 0.919 340 S CB -0.501 62.736 63.200 0.062 0.000 0.778 340 S HN 0.232 nan 8.310 nan 0.000 0.523 341 Y N 2.345 122.633 120.300 -0.020 0.000 2.486 341 Y HA 0.579 5.518 4.550 0.648 0.000 0.348 341 Y C -0.660 175.233 175.900 -0.012 0.000 1.000 341 Y CA -1.048 57.038 58.100 -0.023 0.000 1.253 341 Y CB 0.184 38.617 38.460 -0.046 0.000 1.140 341 Y HN 0.129 nan 8.280 nan 0.000 0.526 342 I N 7.197 127.399 120.570 -0.614 0.000 2.537 342 I HA 0.162 4.716 4.170 0.640 0.000 0.276 342 I C -0.134 175.685 176.117 -0.497 0.000 1.063 342 I CA -0.634 60.442 61.300 -0.373 0.000 1.144 342 I CB 0.849 38.762 38.000 -0.145 0.000 1.252 342 I HN 0.650 nan 8.210 nan 0.000 0.480 343 S N 5.434 120.862 115.700 -0.453 0.000 2.576 343 S HA 0.325 5.179 4.470 0.640 0.000 0.272 343 S C -0.194 174.383 174.600 -0.039 0.000 1.352 343 S CA -0.481 57.631 58.200 -0.147 0.000 1.021 343 S CB 1.103 64.397 63.200 0.157 0.000 0.887 343 S HN 0.517 nan 8.310 nan 0.000 0.542 344 Q N 0.933 120.753 119.800 0.033 0.000 2.292 344 Q HA 0.358 5.082 4.340 0.640 0.000 0.270 344 Q C -1.023 175.026 176.000 0.082 0.000 1.024 344 Q CA -0.600 55.219 55.803 0.026 0.000 0.768 344 Q CB 2.165 30.892 28.738 -0.018 0.000 1.250 344 Q HN 0.785 nan 8.270 nan 0.000 0.447 345 R N 2.838 123.380 120.500 0.071 0.000 2.210 345 R HA 0.338 5.062 4.340 0.640 0.000 0.338 345 R C -0.674 175.680 176.300 0.089 0.000 1.062 345 R CA 0.022 56.180 56.100 0.096 0.000 0.902 345 R CB -0.148 30.201 30.300 0.081 0.000 1.050 345 R HN 0.561 nan 8.270 nan 0.000 0.461 346 L N 4.492 125.779 121.223 0.107 0.000 2.436 346 L HA 0.220 4.944 4.340 0.640 0.000 0.265 346 L C 0.754 177.678 176.870 0.090 0.000 1.168 346 L CA -0.577 54.310 54.840 0.078 0.000 0.815 346 L CB 0.478 42.577 42.059 0.066 0.000 1.109 346 L HN 0.558 nan 8.230 nan 0.000 0.462 347 K N 0.000 120.436 120.400 0.061 0.000 2.780 347 K HA 0.000 4.704 4.320 0.640 0.000 0.191 347 K CA 0.000 56.322 56.287 0.058 0.000 0.838 347 K CB 0.000 32.521 32.500 0.035 0.000 1.064 347 K HN 0.000 nan 8.250 nan 0.000 0.543