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_C 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 3.960 3.960 -0.000 0.000 0.244 30 G C 0.000 174.908 174.900 0.013 0.000 0.946 30 G CA 0.000 45.111 45.100 0.018 0.000 0.502 31 A N -1.597 121.232 122.820 0.015 0.000 2.369 31 A HA 0.283 4.603 4.320 -0.000 0.000 0.207 31 A C 0.350 177.944 177.584 0.016 0.000 2.758 31 A CA 0.796 52.839 52.037 0.011 0.000 1.508 31 A CB -0.391 18.615 19.000 0.010 0.000 0.717 31 A HN 0.425 nan 8.150 nan 0.000 0.486 32 K N 0.945 121.360 120.400 0.026 0.000 2.166 32 K HA 0.593 4.913 4.320 -0.000 0.000 0.245 32 K C -0.391 176.232 176.600 0.038 0.000 0.967 32 K CA -0.662 55.644 56.287 0.032 0.000 0.863 32 K CB 1.231 33.754 32.500 0.037 0.000 1.107 32 K HN 0.439 nan 8.250 nan 0.000 0.436 33 Q N 0.717 120.546 119.800 0.048 0.000 2.394 33 Q HA 0.121 4.461 4.340 -0.000 0.000 0.248 33 Q C -0.439 175.585 176.000 0.040 0.000 0.992 33 Q CA -0.366 55.469 55.803 0.054 0.000 0.888 33 Q CB 0.926 29.720 28.738 0.093 0.000 1.257 33 Q HN 0.238 nan 8.270 nan 0.000 0.462 34 V N 3.517 123.435 119.914 0.007 0.000 2.470 34 V HA -0.016 4.104 4.120 -0.000 0.000 0.276 34 V C 0.041 176.099 176.094 -0.060 0.000 1.040 34 V CA -0.200 62.045 62.300 -0.093 0.000 1.008 34 V CB 0.406 32.059 31.823 -0.283 0.000 0.990 34 V HN 0.741 nan 8.190 nan 0.000 0.477 35 D N 5.799 126.189 120.400 -0.016 0.000 2.313 35 D HA 0.419 5.059 4.640 -0.000 0.000 0.239 35 D C -0.235 176.084 176.300 0.031 0.000 1.142 35 D CA -0.194 53.829 54.000 0.039 0.000 0.847 35 D CB 1.917 42.768 40.800 0.086 0.000 1.082 35 D HN 0.395 nan 8.370 nan 0.000 0.480 36 V N -0.507 119.421 119.914 0.023 0.000 3.130 36 V HA 0.594 4.714 4.120 -0.000 0.000 0.310 36 V C -1.111 175.008 176.094 0.042 0.000 1.158 36 V CA -0.839 61.491 62.300 0.050 0.000 1.029 36 V CB 2.528 34.343 31.823 -0.013 0.000 1.057 36 V HN 0.785 nan 8.190 nan 0.000 0.436 37 H N 1.458 120.478 119.070 -0.082 0.000 2.667 37 H HA 0.376 4.931 4.556 -0.000 0.000 0.353 37 H C -1.147 174.163 175.328 -0.032 0.000 1.072 37 H CA 0.443 56.322 56.048 -0.281 0.000 1.214 37 H CB 1.839 31.427 29.762 -0.291 0.000 1.600 37 H HN 1.078 nan 8.280 nan 0.000 0.527 38 D N 2.579 123.029 120.400 0.082 0.000 2.718 38 D HA -0.114 4.526 4.640 -0.000 0.000 0.242 38 D C -2.531 173.831 176.300 0.103 0.000 1.123 38 D CA 0.020 53.988 54.000 -0.053 0.000 0.690 38 D CB -0.978 39.508 40.800 -0.523 0.000 1.059 38 D HN 0.408 nan 8.370 nan 0.000 0.429 39 P HA 0.295 nan 4.420 nan 0.000 0.278 39 P C 0.171 177.606 177.300 0.226 0.000 1.238 39 P CA -0.318 62.879 63.100 0.161 0.000 0.794 39 P CB 1.791 33.530 31.700 0.066 0.000 0.955 40 V N -0.282 119.829 119.914 0.328 0.000 3.130 40 V HA 0.768 4.888 4.120 -0.000 0.000 0.310 40 V C -0.543 175.854 176.094 0.504 0.000 1.158 40 V CA -1.146 61.425 62.300 0.451 0.000 1.029 40 V CB 2.235 34.359 31.823 0.501 0.000 1.057 40 V HN 0.428 nan 8.190 nan 0.000 0.436 41 M N 1.421 121.308 119.600 0.478 0.000 2.531 41 M HA 0.751 5.231 4.480 -0.000 0.000 0.286 41 M C -0.684 175.824 176.300 0.347 0.000 1.232 41 M CA -0.259 55.274 55.300 0.388 0.000 0.877 41 M CB 2.730 35.487 32.600 0.262 0.000 1.726 41 M HN 1.008 nan 8.290 nan 0.000 0.463 42 T N 0.266 115.130 114.554 0.518 0.000 2.762 42 T HA 0.595 4.945 4.350 -0.000 0.000 0.301 42 T C -1.992 172.946 174.700 0.396 0.000 1.299 42 T CA -0.710 61.672 62.100 0.470 0.000 1.005 42 T CB 2.384 71.581 68.868 0.548 0.000 1.377 42 T HN 0.746 nan 8.240 nan 0.000 0.504 43 R N 1.617 122.231 120.500 0.190 0.000 2.534 43 R HA 0.527 4.867 4.340 -0.000 0.000 0.301 43 R C -1.178 175.167 176.300 0.074 0.000 0.961 43 R CA -0.535 55.497 56.100 -0.113 0.000 0.871 43 R CB 1.422 31.251 30.300 -0.785 0.000 1.170 43 R HN 0.685 nan 8.270 nan 0.000 0.446 44 E N 3.431 123.708 120.200 0.129 0.000 2.155 44 E HA 0.341 4.691 4.350 -0.000 0.000 0.264 44 E C 0.230 176.843 176.600 0.021 0.000 0.886 44 E CA 0.139 56.642 56.400 0.171 0.000 0.752 44 E CB 1.223 31.060 29.700 0.228 0.000 1.133 44 E HN 0.880 nan 8.360 nan 0.000 0.414 45 G N 5.256 114.041 108.800 -0.025 0.000 2.629 45 G HA2 -0.406 3.553 3.960 -0.000 0.000 0.313 45 G HA3 -0.406 3.553 3.960 -0.000 0.000 0.313 45 G C 0.470 175.259 174.900 -0.185 0.000 1.217 45 G CA 0.693 45.748 45.100 -0.075 0.000 0.994 45 G HN 0.778 nan 8.290 nan 0.000 0.549 46 D N 0.540 120.835 120.400 -0.175 0.000 2.358 46 D HA 0.349 4.989 4.640 -0.000 0.000 0.224 46 D C 0.721 176.819 176.300 -0.337 0.000 1.123 46 D CA 0.926 54.775 54.000 -0.251 0.000 0.833 46 D CB -0.014 40.697 40.800 -0.149 0.000 0.946 46 D HN 0.477 nan 8.370 nan 0.000 0.505 47 T N 0.345 114.701 114.554 -0.331 0.000 2.824 47 T HA 0.374 4.724 4.350 -0.000 0.000 0.282 47 T C -0.710 173.742 174.700 -0.412 0.000 0.993 47 T CA -0.672 61.224 62.100 -0.341 0.000 0.967 47 T CB 0.914 69.665 68.868 -0.195 0.000 0.960 47 T HN 0.063 nan 8.240 nan 0.000 0.441 48 W N 2.115 123.229 121.300 -0.309 0.000 2.316 48 W HA 0.569 5.228 4.660 -0.001 0.000 0.321 48 W C -0.549 175.842 176.519 -0.212 0.000 1.203 48 W CA -0.604 56.618 57.345 -0.204 0.000 1.214 48 W CB 0.549 29.824 29.460 -0.308 0.000 1.169 48 W HN 0.575 nan 8.180 nan 0.000 0.561 49 Y N 2.799 123.357 120.300 0.431 0.000 2.462 49 Y HA 0.541 5.091 4.550 -0.000 0.000 0.346 49 Y C -0.518 175.544 175.900 0.269 0.000 0.976 49 Y CA -1.346 56.942 58.100 0.314 0.000 1.044 49 Y CB 1.603 40.131 38.460 0.113 0.000 1.230 49 Y HN 0.173 nan 8.280 nan 0.000 0.455 50 L N 3.859 125.144 121.223 0.103 0.000 2.362 50 L HA 0.731 5.070 4.340 -0.000 0.000 0.275 50 L C -2.039 174.743 176.870 -0.146 0.000 0.998 50 L CA -0.786 54.004 54.840 -0.083 0.000 0.820 50 L CB 0.681 42.305 42.059 -0.725 0.000 1.270 50 L HN 0.395 nan 8.230 nan 0.000 0.415 51 F N 3.091 123.150 119.950 0.181 0.000 2.507 51 F HA 0.733 5.260 4.527 -0.000 0.000 0.325 51 F C 0.358 176.262 175.800 0.173 0.000 1.116 51 F CA -0.450 57.662 58.000 0.187 0.000 0.930 51 F CB 2.194 41.319 39.000 0.209 0.000 1.146 51 F HN 0.526 nan 8.300 nan 0.000 0.447 52 S N 1.086 116.979 115.700 0.323 0.000 2.568 52 S HA 0.533 5.003 4.470 -0.000 0.000 0.293 52 S C -0.497 174.251 174.600 0.248 0.000 1.089 52 S CA -0.560 57.796 58.200 0.260 0.000 0.945 52 S CB 1.268 64.619 63.200 0.252 0.000 1.077 52 S HN 0.595 nan 8.310 nan 0.000 0.485 53 T N 2.945 117.640 114.554 0.234 0.000 2.923 53 T HA 0.484 4.833 4.350 -0.000 0.000 0.304 53 T C 0.498 175.331 174.700 0.221 0.000 1.044 53 T CA 1.204 63.453 62.100 0.248 0.000 1.141 53 T CB -0.196 68.800 68.868 0.213 0.000 1.023 53 T HN 1.239 nan 8.240 nan 0.000 0.533 54 G N 3.798 112.731 108.800 0.223 0.000 2.352 54 G HA2 0.343 4.303 3.960 -0.000 0.000 0.302 54 G HA3 0.343 4.303 3.960 -0.000 0.000 0.302 54 G C -3.477 171.374 174.900 -0.081 0.000 1.370 54 G CA -1.263 43.891 45.100 0.089 0.000 0.918 54 G HN 0.447 nan 8.290 nan 0.000 0.610 55 P HA 0.336 nan 4.420 nan 0.000 0.261 55 P C 1.064 178.315 177.300 -0.081 0.000 1.203 55 P CA 1.907 64.831 63.100 -0.293 0.000 0.767 55 P CB 0.686 32.194 31.700 -0.319 0.000 0.785 56 G N 4.125 112.902 108.800 -0.039 0.000 2.168 56 G HA2 -0.270 3.689 3.960 -0.000 0.000 0.263 56 G HA3 -0.270 3.689 3.960 -0.000 0.000 0.263 56 G C 0.273 175.207 174.900 0.057 0.000 0.977 56 G CA -0.221 44.899 45.100 0.033 0.000 0.659 56 G HN 0.600 nan 8.290 nan 0.000 0.533 57 I N -0.471 120.133 120.570 0.056 0.000 8.455 57 I HA -0.165 4.005 4.170 -0.000 0.000 0.126 57 I C 0.578 176.722 176.117 0.044 0.000 1.855 57 I CA 1.307 62.664 61.300 0.095 0.000 2.041 57 I CB -2.268 35.803 38.000 0.118 0.000 3.831 57 I HN 0.324 nan 8.210 nan 0.000 0.170 58 T N 7.889 122.475 114.554 0.054 0.000 2.832 58 T HA 0.684 5.034 4.350 -0.000 0.000 0.296 58 T C 0.547 175.151 174.700 -0.160 0.000 0.968 58 T CA -0.356 61.707 62.100 -0.062 0.000 1.107 58 T CB 1.178 70.046 68.868 -0.001 0.000 0.916 58 T HN 0.351 nan 8.240 nan 0.000 0.517 59 I N 3.257 123.578 120.570 -0.415 0.000 2.436 59 I HA 0.441 4.611 4.170 -0.000 0.000 0.289 59 I C -0.981 174.768 176.117 -0.614 0.000 1.010 59 I CA -1.017 59.998 61.300 -0.474 0.000 1.098 59 I CB 1.309 39.093 38.000 -0.360 0.000 1.266 59 I HN 0.573 nan 8.210 nan 0.000 0.434 60 Y N 3.137 123.323 120.300 -0.191 0.000 2.549 60 Y HA 0.636 5.186 4.550 -0.000 0.000 0.339 60 Y C 0.457 176.434 175.900 0.128 0.000 1.053 60 Y CA -0.746 57.347 58.100 -0.012 0.000 1.105 60 Y CB 2.150 40.631 38.460 0.035 0.000 1.258 60 Y HN 0.571 nan 8.280 nan 0.000 0.478 61 S N 0.250 116.132 115.700 0.304 0.000 2.599 61 S HA 0.877 5.347 4.470 -0.000 0.000 0.294 61 S C -0.834 173.736 174.600 -0.050 0.000 1.094 61 S CA -0.688 57.483 58.200 -0.048 0.000 0.931 61 S CB 2.013 64.977 63.200 -0.392 0.000 1.093 61 S HN 0.673 nan 8.310 nan 0.000 0.488 62 S N 0.021 115.493 115.700 -0.380 0.000 2.542 62 S HA 0.451 4.920 4.470 -0.000 0.000 0.276 62 S C -0.348 174.058 174.600 -0.324 0.000 1.148 62 S CA -0.709 57.138 58.200 -0.588 0.000 0.886 62 S CB 1.378 63.622 63.200 -1.594 0.000 1.109 62 S HN 0.650 nan 8.310 nan 0.000 0.458 63 K N 1.716 121.972 120.400 -0.239 0.000 2.361 63 K HA 0.125 4.444 4.320 -0.000 0.000 0.196 63 K C 0.318 176.924 176.600 0.011 0.000 1.039 63 K CA 1.002 57.232 56.287 -0.094 0.000 1.001 63 K CB -0.042 32.393 32.500 -0.108 0.000 0.795 63 K HN 0.805 nan 8.250 nan 0.000 0.495 64 D N -1.394 118.904 120.400 -0.170 0.000 2.556 64 D HA 0.093 4.733 4.640 -0.000 0.000 0.237 64 D C 0.152 176.168 176.300 -0.473 0.000 1.296 64 D CA -0.324 53.546 54.000 -0.217 0.000 0.807 64 D CB 0.255 40.947 40.800 -0.179 0.000 1.084 64 D HN -0.078 nan 8.370 nan 0.000 0.510 65 R N -0.943 119.069 120.500 -0.815 0.000 3.977 65 R HA -0.173 4.167 4.340 -0.000 0.000 0.428 65 R C 0.448 176.565 176.300 -0.305 0.000 1.079 65 R CA 1.067 56.688 56.100 -0.798 0.000 1.269 65 R CB -2.116 27.677 30.300 -0.845 0.000 1.856 65 R HN 0.293 nan 8.270 nan 0.000 0.551 66 V N -0.249 119.415 119.914 -0.418 0.000 2.854 66 V HA 0.068 4.188 4.120 -0.000 0.000 0.236 66 V C 0.723 176.654 176.094 -0.271 0.000 1.157 66 V CA 0.630 62.802 62.300 -0.215 0.000 1.187 66 V CB 0.122 31.817 31.823 -0.212 0.000 0.949 66 V HN 0.204 nan 8.190 nan 0.000 0.488 67 N N 0.534 119.001 118.700 -0.389 0.000 2.420 67 N HA 0.219 4.959 4.740 -0.000 0.000 0.249 67 N C -1.598 173.680 175.510 -0.386 0.000 1.033 67 N CA -0.025 52.869 53.050 -0.259 0.000 0.944 67 N CB 0.889 39.265 38.487 -0.185 0.000 1.113 67 N HN 0.349 nan 8.380 nan 0.000 0.502 68 W N 2.327 123.600 121.300 -0.045 0.000 2.587 68 W HA 0.374 5.034 4.660 -0.000 0.000 0.324 68 W C 0.578 177.133 176.519 0.061 0.000 1.040 68 W CA -1.017 56.316 57.345 -0.020 0.000 1.222 68 W CB 1.320 30.720 29.460 -0.100 0.000 1.381 68 W HN 0.269 nan 8.180 nan 0.000 0.483 69 R N 2.230 122.919 120.500 0.315 0.000 2.604 69 R HA 0.527 4.866 4.340 -0.000 0.000 0.287 69 R C -0.881 175.664 176.300 0.407 0.000 0.970 69 R CA -1.031 55.249 56.100 0.301 0.000 0.946 69 R CB 1.233 31.624 30.300 0.151 0.000 1.127 69 R HN 0.538 nan 8.270 nan 0.000 0.473 70 Y N 1.557 122.003 120.300 0.244 0.000 2.620 70 Y HA -0.058 4.491 4.550 -0.000 0.000 0.330 70 Y C 0.811 176.710 175.900 -0.002 0.000 1.186 70 Y CA 1.110 59.229 58.100 0.031 0.000 1.467 70 Y CB 1.413 39.865 38.460 -0.014 0.000 1.262 70 Y HN 0.878 nan 8.280 nan 0.000 0.550 71 S N 2.152 117.513 115.700 -0.565 0.000 2.620 71 S HA 0.167 4.637 4.470 -0.000 0.000 0.234 71 S C -0.514 173.741 174.600 -0.576 0.000 1.064 71 S CA 0.783 58.759 58.200 -0.373 0.000 0.920 71 S CB -0.017 63.105 63.200 -0.130 0.000 0.826 71 S HN 0.896 nan 8.310 nan 0.000 0.557 72 D N -0.973 118.888 120.400 -0.897 0.000 2.769 72 D HA 0.305 4.945 4.640 -0.000 0.000 0.309 72 D C -1.849 174.204 176.300 -0.412 0.000 1.315 72 D CA -0.552 53.159 54.000 -0.481 0.000 0.780 72 D CB 0.894 41.683 40.800 -0.019 0.000 1.312 72 D HN 0.398 nan 8.370 nan 0.000 0.437 73 R N 0.443 120.910 120.500 -0.056 0.000 2.599 73 R HA 0.868 5.207 4.340 -0.000 0.000 0.295 73 R C 0.128 176.410 176.300 -0.029 0.000 0.963 73 R CA -0.626 55.462 56.100 -0.021 0.000 0.883 73 R CB 1.817 32.157 30.300 0.067 0.000 1.171 73 R HN 0.291 nan 8.270 nan 0.000 0.450 74 A N 3.424 126.132 122.820 -0.185 0.000 1.877 74 A HA 0.014 4.334 4.320 -0.000 0.000 0.216 74 A C 0.157 177.495 177.584 -0.411 0.000 1.186 74 A CA 0.753 52.445 52.037 -0.574 0.000 0.620 74 A CB -0.372 18.004 19.000 -1.039 0.000 0.822 74 A HN 0.580 nan 8.150 nan 0.000 0.443 75 F N -1.065 118.751 119.950 -0.224 0.000 2.391 75 F HA 0.534 5.061 4.527 -0.000 0.000 0.359 75 F C 1.384 177.144 175.800 -0.068 0.000 1.122 75 F CA -0.225 57.689 58.000 -0.144 0.000 1.120 75 F CB 1.313 40.184 39.000 -0.217 0.000 1.142 75 F HN 0.195 nan 8.300 nan 0.000 0.483 76 A N 2.215 125.109 122.820 0.123 0.000 1.948 76 A HA -0.168 4.152 4.320 -0.000 0.000 0.220 76 A C 1.860 179.494 177.584 0.083 0.000 1.177 76 A CA 2.661 54.755 52.037 0.095 0.000 0.636 76 A CB -0.784 18.264 19.000 0.080 0.000 0.815 76 A HN 0.804 nan 8.150 nan 0.000 0.449 77 T N -3.393 111.220 114.554 0.097 0.000 3.257 77 T HA 0.445 4.794 4.350 -0.000 0.000 0.176 77 T C 0.258 174.970 174.700 0.021 0.000 0.892 77 T CA 0.373 62.504 62.100 0.052 0.000 1.147 77 T CB 0.087 68.978 68.868 0.039 0.000 1.840 77 T HN 0.662 nan 8.240 nan 0.000 0.375 78 E N 1.027 121.201 120.200 -0.044 0.000 2.423 78 E HA 0.539 4.889 4.350 -0.000 0.000 0.280 78 E C -3.341 172.952 176.600 -0.513 0.000 1.030 78 E CA -2.346 53.876 56.400 -0.297 0.000 0.812 78 E CB 0.859 30.520 29.700 -0.066 0.000 1.313 78 E HN 0.158 nan 8.360 nan 0.000 0.456 79 P HA -0.015 nan 4.420 nan 0.000 0.266 79 P C 0.846 177.763 177.300 -0.639 0.000 1.195 79 P CA 0.317 62.838 63.100 -0.965 0.000 0.768 79 P CB 0.620 31.312 31.700 -1.680 0.000 0.838 80 T N -1.393 112.988 114.554 -0.288 0.000 2.881 80 T HA -0.141 4.209 4.350 -0.000 0.000 0.270 80 T C 1.232 175.884 174.700 -0.081 0.000 1.068 80 T CA 0.804 62.846 62.100 -0.097 0.000 1.131 80 T CB -0.671 68.235 68.868 0.064 0.000 0.871 80 T HN 0.636 nan 8.240 nan 0.000 0.479 81 W N 1.007 122.259 121.300 -0.080 0.000 3.197 81 W HA 0.644 5.304 4.660 -0.000 0.000 0.274 81 W C 1.851 178.264 176.519 -0.176 0.000 1.297 81 W CA -0.157 57.130 57.345 -0.097 0.000 1.662 81 W CB -0.634 28.787 29.460 -0.064 0.000 1.106 81 W HN 0.337 nan 8.180 nan 0.000 0.663 82 A N 2.428 124.855 122.820 -0.655 0.000 1.908 82 A HA -0.205 4.115 4.320 -0.000 0.000 0.218 82 A C 2.126 179.447 177.584 -0.438 0.000 1.181 82 A CA 1.748 53.277 52.037 -0.846 0.000 0.627 82 A CB -0.665 17.427 19.000 -1.514 0.000 0.818 82 A HN 0.258 nan 8.150 nan 0.000 0.445 83 K N -1.059 119.193 120.400 -0.247 0.000 2.288 83 K HA -0.048 4.272 4.320 -0.000 0.000 0.201 83 K C 2.240 178.826 176.600 -0.023 0.000 1.048 83 K CA 0.462 56.704 56.287 -0.075 0.000 0.956 83 K CB -0.097 32.397 32.500 -0.010 0.000 0.746 83 K HN 0.276 nan 8.250 nan 0.000 0.461 84 R N 1.205 121.705 120.500 0.001 0.000 2.066 84 R HA -0.079 4.260 4.340 -0.000 0.000 0.232 84 R C 2.007 178.323 176.300 0.026 0.000 1.131 84 R CA 1.199 57.318 56.100 0.031 0.000 0.955 84 R CB -0.446 29.893 30.300 0.066 0.000 0.851 84 R HN -0.006 nan 8.270 nan 0.000 0.432 85 V N -0.151 119.792 119.914 0.048 0.000 2.358 85 V HA -0.095 4.025 4.120 -0.000 0.000 0.246 85 V C 1.253 177.339 176.094 -0.014 0.000 1.047 85 V CA 1.728 64.045 62.300 0.029 0.000 1.035 85 V CB -0.235 31.649 31.823 0.103 0.000 0.658 85 V HN 0.273 nan 8.190 nan 0.000 0.452 86 S N -0.546 115.132 115.700 -0.036 0.000 2.395 86 S HA 0.378 4.848 4.470 -0.000 0.000 0.207 86 S C -1.794 172.834 174.600 0.047 0.000 1.454 86 S CA -1.242 56.955 58.200 -0.005 0.000 1.211 86 S CB 1.354 64.546 63.200 -0.013 0.000 1.093 86 S HN 0.127 nan 8.310 nan 0.000 0.472 87 P HA -0.100 nan 4.420 nan 0.000 0.216 87 P C 1.060 178.405 177.300 0.075 0.000 1.150 87 P CA 1.022 64.151 63.100 0.049 0.000 0.837 87 P CB 0.022 31.743 31.700 0.034 0.000 0.786 88 S N -1.845 113.904 115.700 0.082 0.000 2.685 88 S HA 0.102 4.572 4.470 -0.000 0.000 0.240 88 S C 0.253 174.911 174.600 0.097 0.000 0.967 88 S CA -0.792 57.455 58.200 0.079 0.000 1.009 88 S CB -1.606 61.635 63.200 0.069 0.000 0.776 88 S HN -0.070 nan 8.310 nan 0.000 0.467 89 F N 4.395 124.323 119.950 -0.038 0.000 2.612 89 F HA 0.119 4.646 4.527 -0.000 0.000 0.389 89 F C 0.909 176.699 175.800 -0.016 0.000 1.055 89 F CA -0.525 57.435 58.000 -0.067 0.000 1.232 89 F CB 0.602 39.529 39.000 -0.123 0.000 1.044 89 F HN 0.319 nan 8.300 nan 0.000 0.560 90 D N 2.796 122.816 120.400 -0.632 0.000 2.328 90 D HA 0.175 4.815 4.640 -0.000 0.000 0.221 90 D C 1.588 177.622 176.300 -0.444 0.000 1.072 90 D CA 0.589 54.361 54.000 -0.379 0.000 0.850 90 D CB -0.046 40.669 40.800 -0.141 0.000 0.922 90 D HN 0.869 nan 8.370 nan 0.000 0.516 91 G N -0.119 108.000 108.800 -1.134 0.000 2.217 91 G HA2 -0.255 3.705 3.960 -0.000 0.000 0.246 91 G HA3 -0.255 3.705 3.960 -0.000 0.000 0.246 91 G C 0.058 174.758 174.900 -0.333 0.000 0.990 91 G CA -0.037 44.722 45.100 -0.568 0.000 0.627 91 G HN 0.578 nan 8.290 nan 0.000 0.522 92 H N 0.667 119.493 119.070 -0.407 0.000 2.800 92 H HA 0.456 5.012 4.556 -0.000 0.000 0.291 92 H C 0.562 175.970 175.328 0.133 0.000 1.076 92 H CA -0.281 55.756 56.048 -0.018 0.000 1.452 92 H CB 0.839 30.688 29.762 0.144 0.000 1.461 92 H HN 0.176 nan 8.280 nan 0.000 0.488 93 L N 3.416 124.802 121.223 0.271 0.000 2.350 93 L HA 0.146 4.486 4.340 -0.000 0.000 0.275 93 L C -0.467 176.713 176.870 0.517 0.000 1.099 93 L CA -0.564 54.452 54.840 0.293 0.000 0.808 93 L CB 0.723 42.853 42.059 0.118 0.000 1.149 93 L HN 0.462 nan 8.230 nan 0.000 0.442 94 W N 1.462 122.893 121.300 0.218 0.000 2.573 94 W HA 0.560 5.219 4.660 -0.001 0.000 0.326 94 W C 0.285 176.948 176.519 0.240 0.000 1.049 94 W CA -1.434 56.036 57.345 0.208 0.000 1.220 94 W CB 1.062 30.631 29.460 0.181 0.000 1.373 94 W HN 0.672 nan 8.180 nan 0.000 0.507 95 A N 3.234 126.299 122.820 0.409 0.000 2.475 95 A HA -0.139 4.181 4.320 -0.000 0.000 0.295 95 A C -2.266 175.544 177.584 0.376 0.000 1.457 95 A CA -0.248 51.975 52.037 0.310 0.000 0.734 95 A CB -1.930 17.330 19.000 0.433 0.000 1.118 95 A HN 0.239 nan 8.150 nan 0.000 0.400 96 P HA 0.481 nan 4.420 nan 0.000 0.272 96 P C -0.330 177.182 177.300 0.354 0.000 1.230 96 P CA 0.149 63.459 63.100 0.350 0.000 0.788 96 P CB 0.856 32.745 31.700 0.315 0.000 0.949 97 D N 0.391 121.002 120.400 0.351 0.000 2.646 97 D HA 0.525 5.165 4.640 -0.000 0.000 0.245 97 D C -1.341 175.157 176.300 0.330 0.000 1.099 97 D CA -0.569 53.651 54.000 0.366 0.000 0.849 97 D CB 1.068 42.066 40.800 0.331 0.000 1.448 97 D HN 0.097 nan 8.370 nan 0.000 0.489 98 I N 3.550 124.297 120.570 0.295 0.000 2.441 98 I HA 0.546 4.716 4.170 -0.000 0.000 0.295 98 I C -1.935 174.487 176.117 0.508 0.000 0.994 98 I CA -0.603 60.841 61.300 0.240 0.000 1.144 98 I CB 1.120 39.044 38.000 -0.127 0.000 1.314 98 I HN 0.356 nan 8.210 nan 0.000 0.445 99 Y N 6.030 126.561 120.300 0.384 0.000 2.401 99 Y HA 0.473 5.023 4.550 -0.000 0.000 0.330 99 Y C -1.198 174.901 175.900 0.332 0.000 1.071 99 Y CA -0.605 57.705 58.100 0.350 0.000 1.049 99 Y CB 1.576 40.218 38.460 0.303 0.000 1.239 99 Y HN 0.555 nan 8.280 nan 0.000 0.437 100 Q N 4.835 124.462 119.800 -0.287 0.000 2.257 100 Q HA 0.346 4.685 4.340 -0.000 0.000 0.255 100 Q C -1.483 174.308 176.000 -0.348 0.000 0.920 100 Q CA -0.584 55.042 55.803 -0.294 0.000 0.927 100 Q CB 1.763 30.312 28.738 -0.316 0.000 1.229 100 Q HN 0.752 nan 8.270 nan 0.000 0.433 101 H N 1.298 120.269 119.070 -0.165 0.000 3.128 101 H HA 0.136 4.692 4.556 -0.000 0.000 0.336 101 H C -1.151 174.206 175.328 0.047 0.000 1.026 101 H CA -0.496 55.510 56.048 -0.071 0.000 1.376 101 H CB 0.697 30.433 29.762 -0.044 0.000 1.882 101 H HN 0.593 nan 8.280 nan 0.000 0.479 102 K N 4.002 124.182 120.400 -0.367 0.000 3.177 102 K HA -0.249 4.071 4.320 -0.000 0.000 0.266 102 K C 0.865 177.415 176.600 -0.084 0.000 0.937 102 K CA 1.085 57.234 56.287 -0.230 0.000 0.702 102 K CB -1.574 30.784 32.500 -0.236 0.000 1.365 102 K HN 1.178 nan 8.250 nan 0.000 0.466 103 G N -0.874 107.859 108.800 -0.112 0.000 2.176 103 G HA2 -0.297 3.663 3.960 -0.000 0.000 0.253 103 G HA3 -0.297 3.663 3.960 -0.000 0.000 0.253 103 G C 0.059 174.891 174.900 -0.114 0.000 0.979 103 G CA 0.361 45.399 45.100 -0.104 0.000 0.641 103 G HN 0.271 nan 8.290 nan 0.000 0.530 104 L N -0.591 120.576 121.223 -0.092 0.000 2.323 104 L HA 0.781 5.121 4.340 -0.000 0.000 0.265 104 L C -0.330 176.443 176.870 -0.163 0.000 1.012 104 L CA -1.307 53.486 54.840 -0.079 0.000 0.820 104 L CB 1.607 43.643 42.059 -0.038 0.000 1.334 104 L HN -0.017 nan 8.230 nan 0.000 0.427 105 F N 0.642 120.580 119.950 -0.020 0.000 2.404 105 F HA 0.404 4.931 4.527 -0.000 0.000 0.354 105 F C -0.543 175.307 175.800 0.084 0.000 1.122 105 F CA -0.408 57.655 58.000 0.105 0.000 1.080 105 F CB 0.832 39.857 39.000 0.042 0.000 1.131 105 F HN 0.141 nan 8.300 nan 0.000 0.471 106 Y N 4.096 124.591 120.300 0.326 0.000 2.342 106 Y HA 0.472 5.022 4.550 0.000 0.000 0.338 106 Y C -0.497 175.511 175.900 0.180 0.000 0.965 106 Y CA -1.015 57.206 58.100 0.201 0.000 1.159 106 Y CB 1.401 39.975 38.460 0.191 0.000 1.157 106 Y HN 0.382 nan 8.280 nan 0.000 0.486 107 L N 5.742 127.078 121.223 0.189 0.000 2.283 107 L HA 0.476 4.816 4.340 -0.000 0.000 0.281 107 L C -1.476 175.423 176.870 0.050 0.000 1.033 107 L CA -0.855 54.028 54.840 0.072 0.000 0.848 107 L CB -0.373 41.584 42.059 -0.170 0.000 1.226 107 L HN 0.403 nan 8.230 nan 0.000 0.429 108 Y N 5.253 125.678 120.300 0.208 0.000 2.309 108 Y HA 0.488 5.038 4.550 0.000 0.000 0.327 108 Y C -0.152 175.874 175.900 0.210 0.000 1.172 108 Y CA 0.152 58.334 58.100 0.136 0.000 1.280 108 Y CB 0.747 39.258 38.460 0.086 0.000 1.234 108 Y HN 0.607 nan 8.280 nan 0.000 0.512 109 Y N -2.294 118.194 120.300 0.313 0.000 2.655 109 Y HA 0.817 5.367 4.550 0.000 0.000 0.336 109 Y C -1.256 174.788 175.900 0.241 0.000 1.154 109 Y CA -1.781 56.474 58.100 0.257 0.000 1.055 109 Y CB 1.085 39.664 38.460 0.199 0.000 1.295 109 Y HN 0.362 nan 8.280 nan 0.000 0.465 110 S N 1.125 117.070 115.700 0.410 0.000 2.502 110 S HA 0.673 5.143 4.470 -0.000 0.000 0.304 110 S C -1.233 173.431 174.600 0.107 0.000 1.097 110 S CA -0.816 57.533 58.200 0.249 0.000 1.045 110 S CB 1.708 65.081 63.200 0.288 0.000 1.019 110 S HN 0.593 nan 8.310 nan 0.000 0.481 111 V N 2.535 122.453 119.914 0.007 0.000 2.427 111 V HA 0.817 4.937 4.120 -0.000 0.000 0.286 111 V C 0.244 176.149 176.094 -0.315 0.000 1.034 111 V CA 0.027 62.192 62.300 -0.225 0.000 0.893 111 V CB 1.548 33.177 31.823 -0.324 0.000 0.982 111 V HN 0.943 nan 8.190 nan 0.000 0.452 112 S N 2.840 118.211 115.700 -0.548 0.000 2.800 112 S HA 0.929 5.399 4.470 -0.000 0.000 0.293 112 S C -1.496 172.807 174.600 -0.494 0.000 1.209 112 S CA 0.149 57.982 58.200 -0.612 0.000 0.884 112 S CB 1.882 64.494 63.200 -0.979 0.000 1.244 112 S HN 1.302 nan 8.310 nan 0.000 0.540 113 A N 0.885 123.492 122.820 -0.356 0.000 2.459 113 A HA 0.721 5.041 4.320 -0.000 0.000 0.296 113 A C -1.448 176.187 177.584 0.086 0.000 1.039 113 A CA -0.566 51.406 52.037 -0.108 0.000 0.698 113 A CB 0.359 19.368 19.000 0.016 0.000 1.261 113 A HN 0.560 nan 8.150 nan 0.000 0.405 114 F N 1.673 121.826 119.950 0.339 0.000 2.608 114 F HA 0.368 4.895 4.527 -0.000 0.000 0.380 114 F C 1.725 177.655 175.800 0.218 0.000 1.083 114 F CA 2.163 60.372 58.000 0.349 0.000 1.266 114 F CB 0.588 39.716 39.000 0.213 0.000 1.076 114 F HN 1.271 nan 8.300 nan 0.000 0.574 115 G N 1.885 110.914 108.800 0.381 0.000 2.184 115 G HA2 -0.280 3.680 3.960 -0.000 0.000 0.264 115 G HA3 -0.280 3.680 3.960 -0.000 0.000 0.264 115 G C 0.102 175.218 174.900 0.360 0.000 0.975 115 G CA 0.014 45.273 45.100 0.265 0.000 0.642 115 G HN 0.572 nan 8.290 nan 0.000 0.536 116 K N -0.274 120.354 120.400 0.380 0.000 2.443 116 K HA 0.465 4.785 4.320 -0.000 0.000 0.251 116 K C -0.011 176.645 176.600 0.092 0.000 0.972 116 K CA -0.526 55.952 56.287 0.318 0.000 0.833 116 K CB 1.151 33.746 32.500 0.158 0.000 1.317 116 K HN 0.124 nan 8.250 nan 0.000 0.441 117 N N -0.235 118.327 118.700 -0.230 0.000 2.380 117 N HA -0.035 4.705 4.740 -0.000 0.000 0.255 117 N C -0.558 174.776 175.510 -0.293 0.000 1.158 117 N CA -0.336 52.385 53.050 -0.547 0.000 0.878 117 N CB 0.063 37.753 38.487 -1.328 0.000 1.138 117 N HN 0.510 nan 8.380 nan 0.000 0.509 118 T N -1.048 113.417 114.554 -0.149 0.000 3.182 118 T HA 0.416 4.766 4.350 -0.000 0.000 0.274 118 T C -0.281 174.356 174.700 -0.105 0.000 0.997 118 T CA -0.381 61.654 62.100 -0.107 0.000 1.082 118 T CB -0.512 68.324 68.868 -0.055 0.000 1.005 118 T HN 0.100 nan 8.240 nan 0.000 0.688 119 S N 1.227 116.865 115.700 -0.104 0.000 2.556 119 S HA 0.850 5.320 4.470 -0.000 0.000 0.271 119 S C -0.863 173.722 174.600 -0.025 0.000 1.135 119 S CA -1.024 57.132 58.200 -0.074 0.000 0.858 119 S CB 1.976 65.141 63.200 -0.058 0.000 1.114 119 S HN 1.107 nan 8.310 nan 0.000 0.468 120 A N 1.598 124.431 122.820 0.021 0.000 2.549 120 A HA 0.830 5.150 4.320 -0.000 0.000 0.297 120 A C -1.392 176.227 177.584 0.059 0.000 1.061 120 A CA -0.617 51.431 52.037 0.018 0.000 0.690 120 A CB 0.831 19.816 19.000 -0.026 0.000 1.287 120 A HN 0.737 nan 8.150 nan 0.000 0.402 121 I N 1.917 122.465 120.570 -0.036 0.000 2.336 121 I HA 0.530 4.700 4.170 -0.000 0.000 0.292 121 I C 0.928 176.954 176.117 -0.151 0.000 0.991 121 I CA -0.012 61.255 61.300 -0.055 0.000 1.227 121 I CB 1.860 39.831 38.000 -0.048 0.000 1.366 121 I HN 0.766 nan 8.210 nan 0.000 0.466 122 G N 4.627 113.189 108.800 -0.397 0.000 2.667 122 G HA2 0.683 4.643 3.960 -0.000 0.000 0.310 122 G HA3 0.683 4.643 3.960 -0.000 0.000 0.310 122 G C -1.513 173.029 174.900 -0.597 0.000 1.259 122 G CA -0.534 44.278 45.100 -0.480 0.000 1.019 122 G HN 0.397 nan 8.290 nan 0.000 0.496 123 V N -0.842 118.968 119.914 -0.174 0.000 2.808 123 V HA 0.760 4.880 4.120 -0.000 0.000 0.308 123 V C -0.672 175.538 176.094 0.193 0.000 1.099 123 V CA -0.378 61.850 62.300 -0.120 0.000 0.920 123 V CB 2.124 33.682 31.823 -0.442 0.000 1.014 123 V HN 1.016 nan 8.190 nan 0.000 0.425 124 T N 4.859 119.562 114.554 0.248 0.000 2.887 124 T HA 0.749 5.099 4.350 -0.000 0.000 0.288 124 T C -1.075 173.758 174.700 0.221 0.000 1.021 124 T CA 0.026 62.257 62.100 0.218 0.000 1.000 124 T CB 1.494 70.431 68.868 0.115 0.000 1.034 124 T HN 1.554 nan 8.240 nan 0.000 0.467 125 V N 3.266 123.269 119.914 0.149 0.000 2.680 125 V HA 0.826 4.946 4.120 -0.000 0.000 0.309 125 V C -0.988 175.003 176.094 -0.172 0.000 1.052 125 V CA -0.814 61.452 62.300 -0.057 0.000 0.908 125 V CB 2.028 33.644 31.823 -0.345 0.000 1.001 125 V HN 0.874 nan 8.190 nan 0.000 0.431 126 N N 2.656 121.117 118.700 -0.399 0.000 2.242 126 N HA 0.470 5.210 4.740 -0.000 0.000 0.292 126 N C 0.233 175.571 175.510 -0.287 0.000 1.125 126 N CA -0.661 51.980 53.050 -0.682 0.000 0.783 126 N CB 2.799 40.307 38.487 -1.631 0.000 1.558 126 N HN 0.795 nan 8.380 nan 0.000 0.472 127 K N -0.236 120.013 120.400 -0.251 0.000 2.288 127 K HA 0.024 4.344 4.320 -0.000 0.000 0.201 127 K C 0.410 177.050 176.600 0.068 0.000 1.048 127 K CA 0.780 57.028 56.287 -0.064 0.000 0.956 127 K CB 0.202 32.650 32.500 -0.087 0.000 0.746 127 K HN 0.516 nan 8.250 nan 0.000 0.461 128 T N -1.516 112.950 114.554 -0.146 0.000 2.749 128 T HA 0.344 4.694 4.350 -0.000 0.000 0.310 128 T C -0.542 173.823 174.700 -0.558 0.000 1.496 128 T CA -0.761 61.199 62.100 -0.234 0.000 1.006 128 T CB 0.984 69.811 68.868 -0.069 0.000 1.457 128 T HN -0.053 nan 8.240 nan 0.000 0.497 129 L N 1.359 122.181 121.223 -0.669 0.000 2.664 129 L HA 0.405 4.745 4.340 -0.000 0.000 0.233 129 L C 0.818 177.464 176.870 -0.373 0.000 1.113 129 L CA -0.198 54.246 54.840 -0.661 0.000 0.896 129 L CB 0.101 41.263 42.059 -1.495 0.000 1.163 129 L HN 0.469 nan 8.230 nan 0.000 0.497 130 N N 2.012 120.592 118.700 -0.201 0.000 2.401 130 N HA 0.095 4.835 4.740 -0.000 0.000 0.255 130 N C -1.843 173.408 175.510 -0.432 0.000 1.110 130 N CA -1.858 51.102 53.050 -0.151 0.000 0.949 130 N CB 1.279 39.737 38.487 -0.048 0.000 1.110 130 N HN -0.120 nan 8.380 nan 0.000 0.490 131 P HA 0.021 nan 4.420 nan 0.000 0.230 131 P C 0.448 177.482 177.300 -0.444 0.000 1.158 131 P CA 0.549 62.970 63.100 -1.133 0.000 0.769 131 P CB 0.202 31.417 31.700 -0.808 0.000 0.807 132 A N -0.731 121.938 122.820 -0.252 0.000 2.169 132 A HA 0.068 4.388 4.320 -0.000 0.000 0.212 132 A C 1.414 178.952 177.584 -0.077 0.000 1.153 132 A CA 0.329 52.292 52.037 -0.124 0.000 0.756 132 A CB -0.797 18.152 19.000 -0.085 0.000 0.813 132 A HN 0.251 nan 8.150 nan 0.000 0.471 133 S N 0.008 115.665 115.700 -0.072 0.000 2.565 133 S HA 0.364 4.834 4.470 -0.000 0.000 0.274 133 S C -1.455 173.148 174.600 0.006 0.000 1.309 133 S CA -1.244 56.943 58.200 -0.022 0.000 1.043 133 S CB 0.867 64.061 63.200 -0.009 0.000 0.939 133 S HN 0.126 nan 8.310 nan 0.000 0.504 134 P HA -0.010 nan 4.420 nan 0.000 0.222 134 P C 0.234 177.535 177.300 0.001 0.000 1.147 134 P CA 0.892 63.994 63.100 0.002 0.000 0.790 134 P CB 0.064 31.761 31.700 -0.005 0.000 0.780 135 D N -2.627 117.770 120.400 -0.003 0.000 2.349 135 D HA -0.044 4.596 4.640 -0.000 0.000 0.215 135 D C 0.257 176.520 176.300 -0.061 0.000 1.016 135 D CA 0.101 54.082 54.000 -0.032 0.000 0.870 135 D CB -0.501 40.278 40.800 -0.035 0.000 0.917 135 D HN 0.237 nan 8.370 nan 0.000 0.524 136 Y N 2.295 122.495 120.300 -0.166 0.000 2.587 136 Y HA 0.174 4.724 4.550 -0.000 0.000 0.344 136 Y C 0.162 175.918 175.900 -0.241 0.000 1.061 136 Y CA 0.003 57.953 58.100 -0.251 0.000 1.370 136 Y CB 0.186 38.518 38.460 -0.214 0.000 1.163 136 Y HN -0.263 nan 8.280 nan 0.000 0.527 137 R N 5.879 125.960 120.500 -0.700 0.000 2.572 137 R HA 0.137 4.477 4.340 -0.000 0.000 0.273 137 R C -2.109 173.795 176.300 -0.660 0.000 1.168 137 R CA -0.618 55.153 56.100 -0.548 0.000 1.021 137 R CB 0.617 30.777 30.300 -0.233 0.000 1.249 137 R HN 0.761 nan 8.270 nan 0.000 0.423 138 W N 3.304 124.324 121.300 -0.467 0.000 2.304 138 W HA 0.226 4.886 4.660 -0.000 0.000 0.313 138 W C 0.372 176.709 176.519 -0.304 0.000 1.323 138 W CA -0.053 57.052 57.345 -0.400 0.000 1.223 138 W CB 0.902 30.086 29.460 -0.460 0.000 1.237 138 W HN 0.416 nan 8.180 nan 0.000 0.535 139 E N 2.881 123.078 120.200 -0.006 0.000 2.145 139 E HA 0.056 4.405 4.350 -0.000 0.000 0.262 139 E C -1.009 175.618 176.600 0.045 0.000 0.883 139 E CA -0.790 55.603 56.400 -0.012 0.000 0.748 139 E CB 0.720 30.398 29.700 -0.037 0.000 1.140 139 E HN 0.274 nan 8.360 nan 0.000 0.417 140 D N 3.426 123.872 120.400 0.076 0.000 2.425 140 D HA 0.017 4.657 4.640 -0.000 0.000 0.247 140 D C 0.300 176.726 176.300 0.210 0.000 1.147 140 D CA 0.202 54.340 54.000 0.229 0.000 0.879 140 D CB 0.891 41.933 40.800 0.402 0.000 1.179 140 D HN 0.273 nan 8.370 nan 0.000 0.456 141 K N 2.299 122.826 120.400 0.212 0.000 2.358 141 K HA 0.302 4.622 4.320 -0.000 0.000 0.200 141 K C 1.004 177.676 176.600 0.120 0.000 1.030 141 K CA 0.231 56.597 56.287 0.133 0.000 1.097 141 K CB 0.425 32.977 32.500 0.087 0.000 0.862 141 K HN 0.721 nan 8.250 nan 0.000 0.534 142 G N 1.788 110.720 108.800 0.221 0.000 2.615 142 G HA2 -0.258 3.701 3.960 -0.000 0.000 0.218 142 G HA3 -0.258 3.701 3.960 -0.000 0.000 0.218 142 G C -0.446 174.332 174.900 -0.204 0.000 1.339 142 G CA -0.730 44.390 45.100 0.033 0.000 0.884 142 G HN 0.127 nan 8.290 nan 0.000 0.559 143 I N 1.547 121.776 120.570 -0.568 0.000 2.452 143 I HA 0.172 4.341 4.170 -0.000 0.000 0.287 143 I C 1.799 177.755 176.117 -0.268 0.000 1.079 143 I CA -0.455 60.491 61.300 -0.590 0.000 1.387 143 I CB 1.179 38.698 38.000 -0.803 0.000 1.404 143 I HN 0.392 nan 8.210 nan 0.000 0.522 144 V N 7.193 127.008 119.914 -0.164 0.000 2.302 144 V HA 0.026 4.146 4.120 -0.000 0.000 0.243 144 V C 0.498 176.538 176.094 -0.090 0.000 1.036 144 V CA 1.141 63.413 62.300 -0.046 0.000 1.020 144 V CB -0.133 31.739 31.823 0.082 0.000 0.657 144 V HN 0.661 nan 8.190 nan 0.000 0.453 145 I N -0.728 119.760 120.570 -0.136 0.000 2.775 145 I HA 0.488 4.658 4.170 -0.000 0.000 0.295 145 I C -1.094 174.956 176.117 -0.112 0.000 1.287 145 I CA -0.355 60.853 61.300 -0.153 0.000 1.029 145 I CB 2.316 40.143 38.000 -0.289 0.000 1.282 145 I HN 0.230 nan 8.210 nan 0.000 0.426 146 E N 4.436 124.621 120.200 -0.024 0.000 2.272 146 E HA 0.672 5.022 4.350 -0.000 0.000 0.269 146 E C -1.510 175.127 176.600 0.062 0.000 0.877 146 E CA -0.697 55.693 56.400 -0.018 0.000 0.755 146 E CB 1.635 31.274 29.700 -0.102 0.000 1.192 146 E HN 0.612 nan 8.360 nan 0.000 0.422 147 S N 1.802 117.491 115.700 -0.019 0.000 2.508 147 S HA 0.574 5.043 4.470 -0.000 0.000 0.284 147 S C -0.432 173.985 174.600 -0.305 0.000 1.192 147 S CA -0.761 57.244 58.200 -0.325 0.000 1.070 147 S CB 1.611 64.593 63.200 -0.364 0.000 1.004 147 S HN 0.266 nan 8.310 nan 0.000 0.493 148 V N 3.866 123.554 119.914 -0.375 0.000 2.444 148 V HA 0.423 4.543 4.120 -0.000 0.000 0.294 148 V C -2.483 173.448 176.094 -0.273 0.000 1.022 148 V CA -2.197 59.950 62.300 -0.256 0.000 0.850 148 V CB 1.405 33.111 31.823 -0.195 0.000 0.992 148 V HN 0.743 nan 8.190 nan 0.000 0.426 149 P HA 0.038 nan 4.420 nan 0.000 0.263 149 P C 0.408 177.645 177.300 -0.105 0.000 1.175 149 P CA 0.653 63.669 63.100 -0.140 0.000 0.761 149 P CB 0.333 31.996 31.700 -0.061 0.000 0.794 150 Q N 0.199 119.954 119.800 -0.075 0.000 2.411 150 Q HA -0.284 4.055 4.340 -0.000 0.000 0.149 150 Q C 1.499 177.443 176.000 -0.092 0.000 0.722 150 Q CA 2.035 57.807 55.803 -0.053 0.000 1.279 150 Q CB -1.584 27.134 28.738 -0.033 0.000 1.189 150 Q HN 0.593 nan 8.270 nan 0.000 1.014 151 R N 0.696 121.105 120.500 -0.152 0.000 2.075 151 R HA 0.002 4.342 4.340 -0.000 0.000 0.220 151 R C -0.313 175.830 176.300 -0.262 0.000 1.118 151 R CA 1.066 57.060 56.100 -0.176 0.000 0.986 151 R CB 0.453 30.642 30.300 -0.186 0.000 0.884 151 R HN 0.088 nan 8.270 nan 0.000 0.439 152 D N 1.047 121.178 120.400 -0.449 0.000 2.278 152 D HA 0.132 4.772 4.640 -0.000 0.000 0.245 152 D C -0.910 174.997 176.300 -0.656 0.000 1.052 152 D CA -0.404 53.114 54.000 -0.803 0.000 0.834 152 D CB 2.232 42.048 40.800 -1.640 0.000 1.194 152 D HN 0.034 nan 8.370 nan 0.000 0.481 153 L N 4.425 125.404 121.223 -0.405 0.000 2.990 153 L HA 0.248 4.588 4.340 -0.000 0.000 0.231 153 L C -0.992 175.991 176.870 0.187 0.000 1.341 153 L CA -0.327 54.510 54.840 -0.004 0.000 1.208 153 L CB -0.631 41.518 42.059 0.150 0.000 1.571 153 L HN 0.348 nan 8.230 nan 0.000 0.453 154 W N -1.022 120.326 121.300 0.079 0.000 2.989 154 W HA 0.399 5.058 4.660 -0.000 0.000 0.344 154 W C -1.297 175.200 176.519 -0.037 0.000 1.233 154 W CA -1.005 56.431 57.345 0.151 0.000 1.187 154 W CB 0.944 30.547 29.460 0.239 0.000 1.443 154 W HN -0.061 nan 8.180 nan 0.000 0.573 155 N N 0.777 119.761 118.700 0.473 0.000 2.442 155 N HA 0.477 5.216 4.740 -0.000 0.000 0.274 155 N C -0.715 175.157 175.510 0.604 0.000 1.002 155 N CA -0.302 52.892 53.050 0.240 0.000 0.910 155 N CB 1.812 40.366 38.487 0.112 0.000 1.244 155 N HN 0.601 nan 8.380 nan 0.000 0.492 156 A N 4.794 127.878 122.820 0.439 0.000 3.048 156 A HA 0.367 4.687 4.320 -0.000 0.000 0.264 156 A C 0.260 177.963 177.584 0.198 0.000 1.796 156 A CA -0.244 51.933 52.037 0.232 0.000 1.445 156 A CB -1.399 17.662 19.000 0.101 0.000 1.074 156 A HN 0.691 nan 8.150 nan 0.000 0.621 157 I N -4.136 116.670 120.570 0.394 0.000 3.074 157 I HA 0.789 4.959 4.170 -0.000 0.000 0.310 157 I C 0.202 176.615 176.117 0.494 0.000 1.153 157 I CA -0.762 60.780 61.300 0.404 0.000 0.993 157 I CB 2.049 40.336 38.000 0.478 0.000 1.237 157 I HN 1.009 nan 8.210 nan 0.000 0.443 158 A N 2.037 125.145 122.820 0.481 0.000 2.632 158 A HA -0.046 4.274 4.320 -0.000 0.000 0.294 158 A C -2.590 175.229 177.584 0.392 0.000 1.447 158 A CA -0.017 52.319 52.037 0.500 0.000 0.728 158 A CB -2.410 16.908 19.000 0.529 0.000 1.102 158 A HN 0.671 nan 8.150 nan 0.000 0.422 159 P HA 0.526 nan 4.420 nan 0.000 0.274 159 P C -0.117 177.253 177.300 0.116 0.000 1.231 159 P CA 0.647 63.847 63.100 0.166 0.000 0.790 159 P CB 1.448 33.191 31.700 0.071 0.000 0.951 160 A N 2.984 125.772 122.820 -0.053 0.000 2.488 160 A HA 0.630 4.950 4.320 -0.000 0.000 0.298 160 A C -0.920 176.446 177.584 -0.362 0.000 1.044 160 A CA -0.627 51.311 52.037 -0.165 0.000 0.693 160 A CB 1.093 19.950 19.000 -0.239 0.000 1.272 160 A HN 0.321 nan 8.150 nan 0.000 0.402 161 I N 2.401 122.730 120.570 -0.402 0.000 2.377 161 I HA 0.573 4.743 4.170 -0.000 0.000 0.293 161 I C -0.663 175.193 176.117 -0.435 0.000 0.987 161 I CA -0.516 60.447 61.300 -0.561 0.000 1.185 161 I CB 1.155 38.641 38.000 -0.857 0.000 1.341 161 I HN 0.623 nan 8.210 nan 0.000 0.455 162 I N 5.118 125.484 120.570 -0.341 0.000 2.569 162 I HA 0.688 4.858 4.170 -0.000 0.000 0.290 162 I C -0.546 175.581 176.117 0.017 0.000 1.088 162 I CA -0.281 60.949 61.300 -0.116 0.000 1.047 162 I CB 1.888 39.821 38.000 -0.112 0.000 1.237 162 I HN 0.651 nan 8.210 nan 0.000 0.421 163 A N 4.966 127.872 122.820 0.145 0.000 2.303 163 A HA 0.719 5.039 4.320 -0.000 0.000 0.317 163 A C -0.785 176.954 177.584 0.258 0.000 1.149 163 A CA -0.403 51.763 52.037 0.215 0.000 0.822 163 A CB 0.454 19.600 19.000 0.244 0.000 1.131 163 A HN 0.779 nan 8.150 nan 0.000 0.493 164 D N -0.211 120.352 120.400 0.271 0.000 2.564 164 D HA 0.311 4.951 4.640 -0.000 0.000 0.273 164 D C -0.256 176.123 176.300 0.132 0.000 1.192 164 D CA -0.437 53.710 54.000 0.245 0.000 1.080 164 D CB 0.282 41.225 40.800 0.238 0.000 1.160 164 D HN 0.241 nan 8.370 nan 0.000 0.607 165 D N -1.961 118.420 120.400 -0.031 0.000 2.355 165 D HA -0.033 4.607 4.640 -0.000 0.000 0.218 165 D C 0.250 176.357 176.300 -0.322 0.000 1.004 165 D CA 0.669 54.528 54.000 -0.234 0.000 0.880 165 D CB -0.020 40.551 40.800 -0.381 0.000 0.911 165 D HN 0.389 nan 8.370 nan 0.000 0.528 166 H N -0.952 118.176 119.070 0.097 0.000 2.469 166 H HA 0.333 4.888 4.556 -0.001 0.000 0.286 166 H C 1.322 176.689 175.328 0.067 0.000 1.106 166 H CA 0.276 56.369 56.048 0.075 0.000 1.055 166 H CB 0.478 30.289 29.762 0.082 0.000 1.618 166 H HN 0.054 nan 8.280 nan 0.000 0.559 167 G N 1.572 110.451 108.800 0.132 0.000 2.168 167 G HA2 -0.292 3.668 3.960 -0.000 0.000 0.257 167 G HA3 -0.292 3.668 3.960 -0.000 0.000 0.257 167 G C 0.096 175.044 174.900 0.081 0.000 0.997 167 G CA 0.130 45.291 45.100 0.102 0.000 0.708 167 G HN 0.451 nan 8.290 nan 0.000 0.520 168 Q N -0.888 118.972 119.800 0.101 0.000 2.306 168 Q HA 0.681 5.021 4.340 -0.000 0.000 0.265 168 Q C -0.423 175.545 176.000 -0.053 0.000 1.022 168 Q CA -0.932 54.848 55.803 -0.038 0.000 0.853 168 Q CB 2.959 31.657 28.738 -0.066 0.000 1.327 168 Q HN 0.164 nan 8.270 nan 0.000 0.449 169 V N 1.456 121.200 119.914 -0.282 0.000 2.555 169 V HA 0.515 4.635 4.120 -0.000 0.000 0.302 169 V C -1.197 174.584 176.094 -0.522 0.000 1.038 169 V CA -0.795 61.347 62.300 -0.263 0.000 0.887 169 V CB 1.051 32.691 31.823 -0.306 0.000 0.991 169 V HN 0.683 nan 8.190 nan 0.000 0.434 170 W N 3.228 124.296 121.300 -0.386 0.000 2.864 170 W HA 0.752 5.412 4.660 0.000 0.000 0.343 170 W C -0.163 175.976 176.519 -0.633 0.000 1.109 170 W CA -0.675 56.383 57.345 -0.478 0.000 1.192 170 W CB 1.882 31.116 29.460 -0.377 0.000 1.426 170 W HN 0.411 nan 8.180 nan 0.000 0.529 171 M N 3.091 122.298 119.600 -0.654 0.000 2.205 171 M HA 0.497 4.977 4.480 -0.000 0.000 0.344 171 M C -0.203 175.792 176.300 -0.507 0.000 1.085 171 M CA -0.325 54.546 55.300 -0.714 0.000 1.001 171 M CB 1.083 33.078 32.600 -1.009 0.000 1.626 171 M HN 0.457 nan 8.290 nan 0.000 0.442 172 S N 4.879 120.400 115.700 -0.298 0.000 2.565 172 S HA 0.866 5.335 4.470 -0.000 0.000 0.290 172 S C -0.729 173.888 174.600 0.028 0.000 1.150 172 S CA -0.589 57.507 58.200 -0.174 0.000 1.058 172 S CB 1.206 64.276 63.200 -0.217 0.000 1.032 172 S HN 0.736 nan 8.310 nan 0.000 0.510 173 F N -1.332 118.578 119.950 -0.067 0.000 2.779 173 F HA 0.923 5.450 4.527 0.000 0.000 0.316 173 F C -0.294 175.576 175.800 0.116 0.000 1.164 173 F CA -0.078 57.949 58.000 0.046 0.000 0.924 173 F CB 0.969 40.020 39.000 0.085 0.000 1.348 173 F HN 1.223 nan 8.300 nan 0.000 0.467 174 G N 0.233 109.195 108.800 0.270 0.000 2.326 174 G HA2 0.526 4.486 3.960 -0.000 0.000 0.413 174 G HA3 0.526 4.486 3.960 -0.000 0.000 0.413 174 G C -1.636 173.483 174.900 0.366 0.000 1.444 174 G CA -0.342 44.906 45.100 0.245 0.000 1.002 174 G HN 1.861 nan 8.290 nan 0.000 0.649 175 S N 0.049 116.028 115.700 0.465 0.000 2.550 175 S HA 0.667 5.137 4.470 -0.000 0.000 0.274 175 S C -0.049 175.041 174.600 0.815 0.000 1.110 175 S CA 0.432 58.994 58.200 0.604 0.000 1.013 175 S CB -0.310 63.287 63.200 0.661 0.000 1.152 175 S HN 2.080 nan 8.310 nan 0.000 0.450 176 F N 2.453 122.634 119.950 0.386 0.000 2.183 176 F HA -0.274 4.254 4.527 0.000 0.000 0.318 176 F C 1.442 177.531 175.800 0.482 0.000 0.129 176 F CA 1.584 59.788 58.000 0.341 0.000 0.912 176 F CB -1.179 37.980 39.000 0.265 0.000 4.135 176 F HN 0.847 nan 8.300 nan 0.000 0.137 177 W N -1.526 119.984 121.300 0.350 0.000 2.047 177 W HA -0.317 4.342 4.660 -0.001 0.000 0.283 177 W C 1.650 178.271 176.519 0.170 0.000 1.201 177 W CA 1.600 59.080 57.345 0.225 0.000 1.140 177 W CB -1.743 27.849 29.460 0.219 0.000 0.885 177 W HN 0.992 nan 8.180 nan 0.000 0.538 178 G N 1.426 110.496 108.800 0.451 0.000 3.314 178 G HA2 0.453 4.413 3.960 -0.000 0.000 0.238 178 G HA3 0.453 4.413 3.960 -0.000 0.000 0.238 178 G C 0.507 175.549 174.900 0.237 0.000 1.184 178 G CA 1.149 46.424 45.100 0.291 0.000 0.806 178 G HN 1.402 nan 8.290 nan 0.000 0.536 179 G N -0.184 108.764 108.800 0.247 0.000 2.466 179 G HA2 -0.164 3.795 3.960 -0.000 0.000 0.218 179 G HA3 -0.164 3.795 3.960 -0.000 0.000 0.218 179 G C -0.384 174.564 174.900 0.081 0.000 1.237 179 G CA -0.443 44.745 45.100 0.147 0.000 0.954 179 G HN 0.626 nan 8.290 nan 0.000 0.580 180 L N 0.815 122.034 121.223 -0.006 0.000 2.317 180 L HA 0.691 5.031 4.340 -0.000 0.000 0.281 180 L C 0.184 176.933 176.870 -0.200 0.000 1.024 180 L CA -0.998 53.759 54.840 -0.140 0.000 0.810 180 L CB 1.695 43.696 42.059 -0.097 0.000 1.240 180 L HN 0.445 nan 8.230 nan 0.000 0.427 181 K N 3.034 123.175 120.400 -0.432 0.000 2.395 181 K HA 0.711 5.031 4.320 -0.000 0.000 0.247 181 K C -1.380 175.053 176.600 -0.279 0.000 0.973 181 K CA -0.941 55.159 56.287 -0.312 0.000 0.828 181 K CB 3.093 35.400 32.500 -0.323 0.000 1.272 181 K HN 0.305 nan 8.250 nan 0.000 0.439 182 L N 2.306 123.460 121.223 -0.115 0.000 2.410 182 L HA 0.592 4.932 4.340 -0.000 0.000 0.270 182 L C -1.466 175.359 176.870 -0.075 0.000 0.983 182 L CA -0.540 54.227 54.840 -0.121 0.000 0.822 182 L CB 1.100 43.099 42.059 -0.101 0.000 1.285 182 L HN 0.627 nan 8.230 nan 0.000 0.409 183 F N 1.714 121.487 119.950 -0.295 0.000 2.613 183 F HA 0.623 5.150 4.527 -0.001 0.000 0.314 183 F C -0.750 174.914 175.800 -0.225 0.000 1.075 183 F CA -1.254 56.471 58.000 -0.459 0.000 0.945 183 F CB 1.207 39.266 39.000 -1.568 0.000 1.310 183 F HN 0.418 nan 8.300 nan 0.000 0.467 184 K N 2.591 122.814 120.400 -0.294 0.000 2.339 184 K HA 0.447 4.766 4.320 -0.000 0.000 0.286 184 K C -0.942 175.411 176.600 -0.413 0.000 1.050 184 K CA -0.341 55.469 56.287 -0.796 0.000 0.956 184 K CB 0.527 32.460 32.500 -0.944 0.000 0.990 184 K HN 0.764 nan 8.250 nan 0.000 0.475 185 L N 4.087 125.005 121.223 -0.508 0.000 2.418 185 L HA 0.149 4.489 4.340 -0.000 0.000 0.265 185 L C 0.805 177.538 176.870 -0.228 0.000 1.143 185 L CA -0.856 53.810 54.840 -0.289 0.000 0.809 185 L CB 0.676 42.531 42.059 -0.340 0.000 1.124 185 L HN 0.841 nan 8.230 nan 0.000 0.456 186 N N 0.254 118.884 118.700 -0.117 0.000 2.285 186 N HA -0.041 4.699 4.740 -0.000 0.000 0.262 186 N C 0.232 175.687 175.510 -0.093 0.000 1.299 186 N CA -0.298 52.700 53.050 -0.088 0.000 0.930 186 N CB 0.269 38.735 38.487 -0.035 0.000 1.157 186 N HN 0.443 nan 8.380 nan 0.000 0.532 187 D N -1.021 119.350 120.400 -0.049 0.000 2.219 187 D HA -0.090 4.550 4.640 -0.000 0.000 0.205 187 D C 0.469 176.770 176.300 0.002 0.000 0.970 187 D CA 1.057 55.044 54.000 -0.021 0.000 0.851 187 D CB -0.164 40.643 40.800 0.012 0.000 0.943 187 D HN 0.527 nan 8.370 nan 0.000 0.488 188 D N -0.135 120.275 120.400 0.016 0.000 2.347 188 D HA 0.037 4.677 4.640 -0.000 0.000 0.213 188 D C 1.212 177.550 176.300 0.063 0.000 0.985 188 D CA 0.048 54.095 54.000 0.078 0.000 0.879 188 D CB 0.542 41.395 40.800 0.089 0.000 0.919 188 D HN 0.189 nan 8.370 nan 0.000 0.526 189 L N 0.232 121.418 121.223 -0.061 0.000 4.291 189 L HA -0.241 4.099 4.340 -0.000 0.000 0.413 189 L C 1.233 178.162 176.870 0.100 0.000 1.162 189 L CA 0.886 55.664 54.840 -0.103 0.000 0.961 189 L CB -2.584 39.236 42.059 -0.399 0.000 2.095 189 L HN 0.152 nan 8.230 nan 0.000 0.838 190 T N -4.955 109.660 114.554 0.102 0.000 2.985 190 T HA 0.301 4.651 4.350 -0.000 0.000 0.254 190 T C 0.813 175.562 174.700 0.082 0.000 1.021 190 T CA -0.277 61.895 62.100 0.121 0.000 0.957 190 T CB 0.713 69.640 68.868 0.100 0.000 1.047 190 T HN 0.218 nan 8.240 nan 0.000 0.511 191 R N 0.878 121.417 120.500 0.064 0.000 2.764 191 R HA 0.521 4.861 4.340 -0.000 0.000 0.270 191 R C -3.388 172.964 176.300 0.087 0.000 1.014 191 R CA -2.507 53.623 56.100 0.051 0.000 0.904 191 R CB 0.361 30.667 30.300 0.010 0.000 1.236 191 R HN -0.012 nan 8.270 nan 0.000 0.466 192 P HA 0.047 nan 4.420 nan 0.000 0.266 192 P C -0.456 176.869 177.300 0.042 0.000 1.195 192 P CA 0.084 63.260 63.100 0.127 0.000 0.768 192 P CB 0.365 32.053 31.700 -0.021 0.000 0.838 193 A N 3.349 126.171 122.820 0.003 0.000 2.483 193 A HA 0.147 4.467 4.320 -0.000 0.000 0.238 193 A C 0.312 177.894 177.584 -0.003 0.000 1.070 193 A CA 0.263 52.277 52.037 -0.039 0.000 0.770 193 A CB -0.144 18.787 19.000 -0.114 0.000 1.008 193 A HN 0.461 nan 8.150 nan 0.000 0.497 194 E N 1.645 121.840 120.200 -0.009 0.000 2.199 194 E HA 0.464 4.814 4.350 -0.000 0.000 0.265 194 E C -2.340 174.258 176.600 -0.004 0.000 0.882 194 E CA -1.502 54.900 56.400 0.003 0.000 0.759 194 E CB 1.016 30.717 29.700 0.001 0.000 1.148 194 E HN 0.557 nan 8.360 nan 0.000 0.412 195 P HA 0.122 nan 4.420 nan 0.000 0.271 195 P C -0.405 176.919 177.300 0.039 0.000 1.218 195 P CA -0.255 62.856 63.100 0.019 0.000 0.780 195 P CB 0.653 32.364 31.700 0.018 0.000 0.901 196 Q N 0.886 120.732 119.800 0.076 0.000 2.352 196 Q HA 0.201 4.541 4.340 -0.000 0.000 0.260 196 Q C -0.119 176.002 176.000 0.201 0.000 0.976 196 Q CA 0.139 56.039 55.803 0.163 0.000 0.881 196 Q CB 0.982 29.877 28.738 0.262 0.000 1.235 196 Q HN 0.460 nan 8.270 nan 0.000 0.419 197 E N 2.237 122.572 120.200 0.224 0.000 2.244 197 E HA 0.304 4.653 4.350 -0.000 0.000 0.260 197 E C -1.742 175.015 176.600 0.261 0.000 0.884 197 E CA -0.454 56.076 56.400 0.217 0.000 0.777 197 E CB 0.917 30.719 29.700 0.171 0.000 1.197 197 E HN 0.404 nan 8.360 nan 0.000 0.416 198 W N 2.242 123.496 121.300 -0.077 0.000 2.799 198 W HA 0.476 5.135 4.660 -0.001 0.000 0.349 198 W C -0.349 175.891 176.519 -0.465 0.000 1.100 198 W CA -0.403 56.899 57.345 -0.072 0.000 1.174 198 W CB 1.482 30.910 29.460 -0.054 0.000 1.427 198 W HN 0.419 nan 8.180 nan 0.000 0.547 199 H N 0.672 119.905 119.070 0.273 0.000 2.966 199 H HA 0.218 4.774 4.556 -0.001 0.000 0.347 199 H C -0.527 174.859 175.328 0.097 0.000 1.048 199 H CA -0.841 55.286 56.048 0.132 0.000 1.295 199 H CB 2.104 31.874 29.762 0.013 0.000 1.744 199 H HN 0.283 nan 8.280 nan 0.000 0.513 200 S N 2.402 118.213 115.700 0.185 0.000 2.562 200 S HA 0.172 4.642 4.470 -0.000 0.000 0.281 200 S C 1.388 176.046 174.600 0.096 0.000 1.333 200 S CA -0.374 57.893 58.200 0.112 0.000 1.052 200 S CB 0.106 63.365 63.200 0.099 0.000 0.884 200 S HN 0.642 nan 8.310 nan 0.000 0.506 201 I N 1.518 122.111 120.570 0.038 0.000 4.124 201 I HA 0.655 4.825 4.170 -0.000 0.000 0.311 201 I C 0.371 176.501 176.117 0.021 0.000 1.259 201 I CA -0.443 60.878 61.300 0.035 0.000 1.315 201 I CB 0.206 38.162 38.000 -0.072 0.000 1.223 201 I HN 0.624 nan 8.210 nan 0.000 0.441 202 A N 1.248 124.071 122.820 0.005 0.000 2.547 202 A HA 0.815 5.135 4.320 -0.000 0.000 0.297 202 A C -1.221 176.397 177.584 0.056 0.000 1.056 202 A CA -0.596 51.466 52.037 0.043 0.000 0.688 202 A CB 1.560 20.580 19.000 0.033 0.000 1.282 202 A HN 0.230 nan 8.150 nan 0.000 0.400 203 K N 1.089 121.530 120.400 0.069 0.000 2.532 203 K HA 0.776 5.096 4.320 -0.000 0.000 0.265 203 K C -1.434 175.172 176.600 0.010 0.000 0.948 203 K CA -0.571 55.744 56.287 0.048 0.000 0.842 203 K CB 2.486 35.019 32.500 0.054 0.000 1.392 203 K HN 0.562 nan 8.250 nan 0.000 0.436 204 L N 0.705 121.901 121.223 -0.045 0.000 2.301 204 L HA 0.440 4.780 4.340 -0.000 0.000 0.264 204 L C -0.164 176.660 176.870 -0.077 0.000 1.016 204 L CA -1.164 53.606 54.840 -0.117 0.000 0.821 204 L CB 1.764 43.665 42.059 -0.262 0.000 1.346 204 L HN 0.596 nan 8.230 nan 0.000 0.429 205 E N 1.866 122.013 120.200 -0.089 0.000 2.414 205 E HA 0.188 4.538 4.350 -0.000 0.000 0.263 205 E C -0.776 175.798 176.600 -0.044 0.000 1.000 205 E CA 0.555 56.922 56.400 -0.054 0.000 0.914 205 E CB 0.529 30.194 29.700 -0.058 0.000 0.948 205 E HN 0.407 nan 8.360 nan 0.000 0.444 206 R N 2.860 123.351 120.500 -0.016 0.000 2.563 206 R HA 0.221 4.561 4.340 -0.000 0.000 0.262 206 R C -1.462 174.843 176.300 0.007 0.000 1.128 206 R CA -0.451 55.645 56.100 -0.006 0.000 0.969 206 R CB 1.352 31.659 30.300 0.011 0.000 1.251 206 R HN 0.591 nan 8.270 nan 0.000 0.442 207 S N 1.816 117.518 115.700 0.003 0.000 2.562 207 S HA 0.143 4.613 4.470 -0.000 0.000 0.275 207 S C 1.485 176.097 174.600 0.019 0.000 1.281 207 S CA -0.352 57.854 58.200 0.009 0.000 1.045 207 S CB 1.301 64.503 63.200 0.003 0.000 0.962 207 S HN 0.482 nan 8.310 nan 0.000 0.503 208 V N 4.777 124.706 119.914 0.026 0.000 2.913 208 V HA -0.019 4.101 4.120 -0.000 0.000 0.260 208 V C 1.721 177.830 176.094 0.025 0.000 1.098 208 V CA 1.319 63.639 62.300 0.033 0.000 1.121 208 V CB -1.099 30.744 31.823 0.034 0.000 0.714 208 V HN 0.848 nan 8.190 nan 0.000 0.487 209 L N -0.536 120.697 121.223 0.016 0.000 2.362 209 L HA 0.094 4.433 4.340 -0.000 0.000 0.219 209 L C 1.671 178.547 176.870 0.010 0.000 1.134 209 L CA 0.760 55.607 54.840 0.012 0.000 0.807 209 L CB -0.370 41.693 42.059 0.007 0.000 0.927 209 L HN 0.406 nan 8.230 nan 0.000 0.447 210 M N 1.153 120.758 119.600 0.009 0.000 2.252 210 M HA -0.034 4.446 4.480 -0.000 0.000 0.333 210 M C 0.193 176.502 176.300 0.015 0.000 1.111 210 M CA -0.051 55.250 55.300 0.001 0.000 1.140 210 M CB 0.503 33.094 32.600 -0.015 0.000 1.538 210 M HN -0.074 nan 8.290 nan 0.000 0.448 211 D N 3.327 123.734 120.400 0.012 0.000 2.502 211 D HA -0.056 4.584 4.640 -0.000 0.000 0.249 211 D C 0.098 176.434 176.300 0.061 0.000 1.188 211 D CA 0.435 54.454 54.000 0.030 0.000 0.890 211 D CB 0.506 41.320 40.800 0.023 0.000 1.140 211 D HN 0.597 nan 8.370 nan 0.000 0.505 212 D N 1.429 121.883 120.400 0.091 0.000 2.311 212 D HA -0.168 4.472 4.640 -0.000 0.000 0.212 212 D C 1.792 178.277 176.300 0.308 0.000 0.972 212 D CA 1.390 55.490 54.000 0.167 0.000 0.887 212 D CB 0.168 41.032 40.800 0.105 0.000 0.915 212 D HN 0.431 nan 8.370 nan 0.000 0.497 213 S N -0.733 115.103 115.700 0.226 0.000 2.496 213 S HA -0.033 4.437 4.470 -0.000 0.000 0.224 213 S C 0.755 175.563 174.600 0.346 0.000 0.996 213 S CA -0.131 58.246 58.200 0.294 0.000 0.927 213 S CB 0.008 63.302 63.200 0.157 0.000 0.774 213 S HN 0.125 nan 8.310 nan 0.000 0.524 214 Q N 0.457 120.323 119.800 0.111 0.000 2.256 214 Q HA 0.590 4.929 4.340 -0.000 0.000 0.254 214 Q C 1.067 176.651 176.000 -0.692 0.000 0.916 214 Q CA 0.030 55.749 55.803 -0.141 0.000 0.932 214 Q CB 1.519 30.189 28.738 -0.113 0.000 1.207 214 Q HN 0.402 nan 8.270 nan 0.000 0.426 215 A N 3.056 125.271 122.820 -1.008 0.000 1.972 215 A HA 0.087 4.407 4.320 -0.000 0.000 0.219 215 A C 1.053 178.239 177.584 -0.662 0.000 1.169 215 A CA 1.476 52.534 52.037 -1.631 0.000 0.635 215 A CB -0.815 17.582 19.000 -1.006 0.000 0.810 215 A HN 1.074 nan 8.150 nan 0.000 0.446 216 G N -1.727 106.879 108.800 -0.324 0.000 2.660 216 G HA2 -0.080 3.880 3.960 -0.000 0.000 0.215 216 G HA3 -0.080 3.880 3.960 -0.000 0.000 0.215 216 G C 0.659 175.579 174.900 0.032 0.000 1.345 216 G CA 0.618 45.640 45.100 -0.130 0.000 0.877 216 G HN 1.527 nan 8.290 nan 0.000 0.549 217 S N -0.721 114.975 115.700 -0.007 0.000 2.556 217 S HA 0.560 5.030 4.470 -0.000 0.000 0.216 217 S C 1.359 175.893 174.600 -0.110 0.000 0.970 217 S CA 1.330 59.524 58.200 -0.010 0.000 0.912 217 S CB 0.574 63.753 63.200 -0.035 0.000 0.790 217 S HN 2.256 nan 8.310 nan 0.000 0.504 218 A N 2.163 124.888 122.820 -0.159 0.000 2.899 218 A HA 0.281 4.601 4.320 -0.000 0.000 0.287 218 A C 0.310 177.468 177.584 -0.709 0.000 1.715 218 A CA -0.429 51.425 52.037 -0.304 0.000 1.393 218 A CB -0.573 18.326 19.000 -0.168 0.000 1.070 218 A HN 0.608 nan 8.150 nan 0.000 0.587 219 Q N 1.483 120.871 119.800 -0.687 0.000 2.837 219 Q HA 0.449 4.789 4.340 -0.000 0.000 0.235 219 Q C -0.610 175.079 176.000 -0.518 0.000 1.348 219 Q CA 0.392 55.677 55.803 -0.864 0.000 0.990 219 Q CB 0.218 28.787 28.738 -0.281 0.000 1.570 219 Q HN 0.780 nan 8.270 nan 0.000 0.575 220 I N 1.455 121.720 120.570 -0.509 0.000 2.607 220 I HA 0.350 4.520 4.170 -0.000 0.000 0.290 220 I C -1.149 174.997 176.117 0.049 0.000 1.129 220 I CA -0.377 60.874 61.300 -0.083 0.000 1.042 220 I CB 1.522 39.504 38.000 -0.030 0.000 1.242 220 I HN 0.526 nan 8.210 nan 0.000 0.421 221 E N 6.074 126.372 120.200 0.163 0.000 2.449 221 E HA 0.667 5.017 4.350 -0.000 0.000 0.278 221 E C -0.628 176.030 176.600 0.096 0.000 1.059 221 E CA -0.688 55.846 56.400 0.224 0.000 0.854 221 E CB 1.607 31.556 29.700 0.415 0.000 1.465 221 E HN 1.128 nan 8.360 nan 0.000 0.462 222 A N 0.144 123.007 122.820 0.072 0.000 2.734 222 A HA -0.079 4.241 4.320 -0.000 0.000 0.294 222 A C -2.268 175.270 177.584 -0.076 0.000 1.455 222 A CA 0.369 52.313 52.037 -0.155 0.000 0.730 222 A CB -1.975 16.596 19.000 -0.716 0.000 1.077 222 A HN 0.495 nan 8.150 nan 0.000 0.448 223 P HA 0.514 nan 4.420 nan 0.000 0.269 223 P C -0.467 176.888 177.300 0.092 0.000 1.209 223 P CA 0.340 63.439 63.100 -0.003 0.000 0.776 223 P CB 0.527 32.182 31.700 -0.075 0.000 0.876 224 F N 2.792 122.738 119.950 -0.008 0.000 2.588 224 F HA 0.494 5.021 4.527 -0.000 0.000 0.318 224 F C -1.052 174.830 175.800 0.137 0.000 1.155 224 F CA -0.855 57.170 58.000 0.043 0.000 0.967 224 F CB 1.290 40.296 39.000 0.010 0.000 1.236 224 F HN 0.105 nan 8.300 nan 0.000 0.455 225 I N 6.651 127.026 120.570 -0.325 0.000 2.406 225 I HA 0.443 4.613 4.170 -0.000 0.000 0.290 225 I C -1.442 174.726 176.117 0.086 0.000 0.999 225 I CA -1.012 60.271 61.300 -0.027 0.000 1.124 225 I CB 1.865 39.799 38.000 -0.110 0.000 1.289 225 I HN 0.406 nan 8.210 nan 0.000 0.441 226 L N 6.641 128.103 121.223 0.399 0.000 2.356 226 L HA 0.543 4.883 4.340 -0.000 0.000 0.277 226 L C -0.248 176.807 176.870 0.309 0.000 0.996 226 L CA -0.489 54.582 54.840 0.385 0.000 0.822 226 L CB 1.487 43.862 42.059 0.526 0.000 1.256 226 L HN 0.507 nan 8.230 nan 0.000 0.413 227 R N 3.689 124.266 120.500 0.130 0.000 2.438 227 R HA 0.562 4.902 4.340 -0.000 0.000 0.287 227 R C -1.139 175.125 176.300 -0.060 0.000 1.077 227 R CA -0.088 55.938 56.100 -0.124 0.000 1.034 227 R CB 0.540 30.669 30.300 -0.287 0.000 0.993 227 R HN 0.583 nan 8.270 nan 0.000 0.459 228 K N 3.341 123.681 120.400 -0.101 0.000 2.616 228 K HA 0.437 4.757 4.320 -0.000 0.000 0.255 228 K C -0.203 176.261 176.600 -0.227 0.000 0.995 228 K CA 0.300 56.440 56.287 -0.246 0.000 0.860 228 K CB 1.140 33.283 32.500 -0.596 0.000 1.264 228 K HN 0.712 nan 8.250 nan 0.000 0.451 229 G N 3.365 112.014 108.800 -0.253 0.000 2.583 229 G HA2 -0.316 3.644 3.960 -0.000 0.000 0.292 229 G HA3 -0.316 3.644 3.960 -0.000 0.000 0.292 229 G C 0.044 174.803 174.900 -0.234 0.000 1.203 229 G CA 0.450 45.421 45.100 -0.215 0.000 0.987 229 G HN 0.665 nan 8.290 nan 0.000 0.554 230 D N 0.560 120.800 120.400 -0.266 0.000 2.328 230 D HA 0.307 4.947 4.640 -0.000 0.000 0.226 230 D C 0.131 176.061 176.300 -0.617 0.000 1.066 230 D CA 0.749 54.490 54.000 -0.432 0.000 0.861 230 D CB 0.085 40.578 40.800 -0.512 0.000 0.912 230 D HN 0.316 nan 8.370 nan 0.000 0.521 231 Y N -0.793 119.314 120.300 -0.322 0.000 2.536 231 Y HA 0.345 4.894 4.550 -0.001 0.000 0.347 231 Y C -0.368 175.241 175.900 -0.486 0.000 1.000 231 Y CA -1.205 56.639 58.100 -0.427 0.000 1.051 231 Y CB 1.052 39.102 38.460 -0.683 0.000 1.259 231 Y HN -0.216 nan 8.280 nan 0.000 0.468 232 Y N 1.071 121.298 120.300 -0.122 0.000 2.313 232 Y HA 0.365 4.914 4.550 -0.001 0.000 0.332 232 Y C -0.989 174.848 175.900 -0.105 0.000 1.071 232 Y CA -0.686 57.403 58.100 -0.018 0.000 1.169 232 Y CB 0.536 39.015 38.460 0.032 0.000 1.192 232 Y HN 0.399 nan 8.280 nan 0.000 0.487 233 Y N 3.550 123.987 120.300 0.228 0.000 2.331 233 Y HA 0.384 4.934 4.550 0.001 0.000 0.338 233 Y C -0.560 175.279 175.900 -0.101 0.000 0.976 233 Y CA -1.040 57.079 58.100 0.032 0.000 1.137 233 Y CB 1.260 39.661 38.460 -0.100 0.000 1.172 233 Y HN 0.422 nan 8.280 nan 0.000 0.478 234 L N 5.566 126.699 121.223 -0.150 0.000 2.255 234 L HA 0.541 4.881 4.340 -0.000 0.000 0.289 234 L C -1.500 175.161 176.870 -0.349 0.000 1.046 234 L CA -0.529 54.086 54.840 -0.375 0.000 0.816 234 L CB -0.580 40.961 42.059 -0.863 0.000 1.197 234 L HN 0.331 nan 8.230 nan 0.000 0.427 235 F N 4.355 124.294 119.950 -0.017 0.000 2.385 235 F HA 0.766 5.294 4.527 0.001 0.000 0.336 235 F C 0.711 176.439 175.800 -0.120 0.000 1.100 235 F CA -0.003 57.961 58.000 -0.060 0.000 1.116 235 F CB 1.365 40.350 39.000 -0.024 0.000 1.166 235 F HN 0.660 nan 8.300 nan 0.000 0.511 236 A N 1.052 123.850 122.820 -0.036 0.000 2.556 236 A HA 0.760 5.079 4.320 -0.000 0.000 0.294 236 A C -1.143 176.310 177.584 -0.218 0.000 1.091 236 A CA -0.775 51.199 52.037 -0.105 0.000 0.704 236 A CB 1.257 20.207 19.000 -0.084 0.000 1.300 236 A HN 0.557 nan 8.150 nan 0.000 0.406 237 S N 0.527 116.108 115.700 -0.198 0.000 2.462 237 S HA 0.597 5.067 4.470 -0.000 0.000 0.294 237 S C -1.240 173.316 174.600 -0.074 0.000 1.144 237 S CA -0.165 57.826 58.200 -0.347 0.000 1.088 237 S CB 0.283 63.131 63.200 -0.586 0.000 1.009 237 S HN 0.494 nan 8.310 nan 0.000 0.484 238 W N 1.339 122.345 121.300 -0.489 0.000 2.706 238 W HA 0.688 5.348 4.660 -0.001 0.000 0.346 238 W C 0.725 177.107 176.519 -0.228 0.000 1.071 238 W CA -0.279 56.834 57.345 -0.386 0.000 1.206 238 W CB 0.744 29.892 29.460 -0.520 0.000 1.413 238 W HN 1.075 nan 8.180 nan 0.000 0.542 239 G N 0.966 109.869 108.800 0.171 0.000 2.632 239 G HA2 -0.200 3.760 3.960 -0.000 0.000 0.224 239 G HA3 -0.200 3.760 3.960 -0.000 0.000 0.224 239 G C -1.636 173.516 174.900 0.420 0.000 1.341 239 G CA -0.857 44.406 45.100 0.272 0.000 0.880 239 G HN 0.553 nan 8.290 nan 0.000 0.566 240 L N 0.749 122.196 121.223 0.374 0.000 2.305 240 L HA 0.536 4.875 4.340 -0.000 0.000 0.284 240 L C 1.414 178.357 176.870 0.122 0.000 1.013 240 L CA -0.802 54.198 54.840 0.265 0.000 0.819 240 L CB 1.291 43.450 42.059 0.167 0.000 1.227 240 L HN 1.096 nan 8.230 nan 0.000 0.417 241 C N 0.234 119.436 119.300 -0.163 0.000 2.396 241 C HA 0.489 4.949 4.460 -0.000 0.000 0.359 241 C C 1.491 176.352 174.990 -0.214 0.000 1.307 241 C CA -0.627 58.178 59.018 -0.356 0.000 2.392 241 C CB 0.801 28.156 27.740 -0.641 0.000 2.245 241 C HN 1.101 nan 8.230 nan 0.000 0.615 242 C N -0.633 118.465 119.300 -0.337 0.000 4.397 242 C HA -0.118 4.342 4.460 -0.000 0.000 0.291 242 C C 0.853 175.637 174.990 -0.343 0.000 1.408 242 C CA 1.053 59.866 59.018 -0.342 0.000 1.971 242 C CB -3.538 24.093 27.740 -0.181 0.000 1.258 242 C HN 1.032 nan 8.230 nan 0.000 0.795 243 R N -0.386 119.882 120.500 -0.386 0.000 2.659 243 R HA 0.163 4.503 4.340 -0.000 0.000 0.418 243 R C 0.975 177.052 176.300 -0.371 0.000 1.076 243 R CA -0.452 55.474 56.100 -0.290 0.000 1.093 243 R CB 0.346 30.538 30.300 -0.181 0.000 1.400 243 R HN 0.460 nan 8.270 nan 0.000 0.583 244 K N -1.654 118.433 120.400 -0.523 0.000 1.791 244 K HA -0.232 4.088 4.320 -0.000 0.000 0.140 244 K C 1.202 177.162 176.600 -1.067 0.000 1.312 244 K CA 1.819 57.541 56.287 -0.941 0.000 0.382 244 K CB -1.754 30.311 32.500 -0.726 0.000 0.635 244 K HN 0.371 nan 8.250 nan 0.000 0.838 245 G N 1.276 109.492 108.800 -0.974 0.000 2.625 245 G HA2 -0.164 3.796 3.960 -0.000 0.000 0.214 245 G HA3 -0.164 3.796 3.960 -0.000 0.000 0.214 245 G C 0.783 175.577 174.900 -0.176 0.000 1.132 245 G CA 1.228 46.075 45.100 -0.421 0.000 0.782 245 G HN 0.444 nan 8.290 nan 0.000 0.538 246 D N -0.069 120.215 120.400 -0.194 0.000 2.369 246 D HA 0.130 4.770 4.640 -0.000 0.000 0.211 246 D C 0.942 177.221 176.300 -0.035 0.000 1.077 246 D CA 0.018 53.968 54.000 -0.085 0.000 0.842 246 D CB 0.402 41.151 40.800 -0.084 0.000 0.947 246 D HN 0.051 nan 8.370 nan 0.000 0.509 247 S N -0.018 115.651 115.700 -0.052 0.000 2.549 247 S HA 0.099 4.569 4.470 -0.000 0.000 0.286 247 S C 1.433 176.129 174.600 0.159 0.000 1.314 247 S CA 0.235 58.458 58.200 0.038 0.000 1.062 247 S CB 1.032 64.247 63.200 0.024 0.000 0.865 247 S HN 0.339 nan 8.310 nan 0.000 0.498 248 T N -0.748 113.944 114.554 0.230 0.000 3.040 248 T HA 0.172 4.521 4.350 -0.000 0.000 0.266 248 T C 0.160 175.153 174.700 0.489 0.000 1.005 248 T CA -0.382 61.899 62.100 0.302 0.000 0.906 248 T CB -0.285 68.734 68.868 0.252 0.000 1.082 248 T HN 0.454 nan 8.240 nan 0.000 0.531 249 Y N 5.422 125.902 120.300 0.300 0.000 2.881 249 Y HA 0.207 4.757 4.550 0.000 0.000 0.335 249 Y C 0.905 176.993 175.900 0.314 0.000 1.263 249 Y CA -0.149 58.120 58.100 0.281 0.000 1.572 249 Y CB -0.102 38.549 38.460 0.319 0.000 1.237 249 Y HN 0.525 nan 8.280 nan 0.000 0.568 250 H N 3.593 122.672 119.070 0.014 0.000 2.918 250 H HA 0.525 5.081 4.556 -0.001 0.000 0.303 250 H C -1.871 173.336 175.328 -0.202 0.000 1.380 250 H CA -1.241 54.766 56.048 -0.068 0.000 1.134 250 H CB 0.813 30.588 29.762 0.021 0.000 1.842 250 H HN 0.529 nan 8.280 nan 0.000 0.533 251 L N 1.926 123.086 121.223 -0.105 0.000 2.322 251 L HA 0.536 4.876 4.340 -0.000 0.000 0.281 251 L C 0.250 176.998 176.870 -0.204 0.000 1.014 251 L CA -1.203 53.511 54.840 -0.210 0.000 0.815 251 L CB 1.800 43.775 42.059 -0.140 0.000 1.247 251 L HN 0.548 nan 8.230 nan 0.000 0.421 252 V N 1.672 121.355 119.914 -0.384 0.000 3.113 252 V HA 0.822 4.942 4.120 -0.000 0.000 0.316 252 V C -0.820 175.092 176.094 -0.304 0.000 1.125 252 V CA -0.715 61.301 62.300 -0.474 0.000 1.026 252 V CB 2.361 33.560 31.823 -1.041 0.000 1.080 252 V HN 0.485 nan 8.190 nan 0.000 0.444 253 V N 0.630 120.381 119.914 -0.271 0.000 3.049 253 V HA 1.012 5.132 4.120 -0.000 0.000 0.309 253 V C 0.147 176.201 176.094 -0.066 0.000 1.148 253 V CA 0.584 62.770 62.300 -0.190 0.000 0.990 253 V CB 2.071 33.802 31.823 -0.153 0.000 1.039 253 V HN 1.662 nan 8.190 nan 0.000 0.430 254 G N 3.850 112.671 108.800 0.035 0.000 2.708 254 G HA2 0.824 4.784 3.960 -0.000 0.000 0.289 254 G HA3 0.824 4.784 3.960 -0.000 0.000 0.289 254 G C -1.491 173.539 174.900 0.217 0.000 1.416 254 G CA -0.841 44.392 45.100 0.221 0.000 0.829 254 G HN 1.043 nan 8.290 nan 0.000 0.480 255 R N -1.376 119.193 120.500 0.116 0.000 2.740 255 R HA 0.825 5.165 4.340 -0.000 0.000 0.273 255 R C -1.604 174.536 176.300 -0.267 0.000 0.998 255 R CA -0.749 55.185 56.100 -0.277 0.000 0.900 255 R CB 1.940 31.572 30.300 -1.113 0.000 1.223 255 R HN 0.685 nan 8.270 nan 0.000 0.466 256 S N 0.128 115.614 115.700 -0.355 0.000 2.546 256 S HA 0.313 4.782 4.470 -0.000 0.000 0.274 256 S C 0.055 174.577 174.600 -0.131 0.000 1.121 256 S CA -0.827 57.121 58.200 -0.418 0.000 0.887 256 S CB 1.918 64.429 63.200 -1.149 0.000 1.094 256 S HN 0.691 nan 8.310 nan 0.000 0.474 257 K N 1.319 121.648 120.400 -0.120 0.000 2.097 257 K HA 0.102 4.422 4.320 -0.000 0.000 0.205 257 K C 0.293 176.851 176.600 -0.071 0.000 1.050 257 K CA 1.145 57.334 56.287 -0.165 0.000 0.938 257 K CB -0.088 32.289 32.500 -0.205 0.000 0.718 257 K HN 0.578 nan 8.250 nan 0.000 0.442 258 Q N 0.042 119.730 119.800 -0.187 0.000 2.266 258 Q HA 0.117 4.457 4.340 -0.000 0.000 0.261 258 Q C 0.998 176.643 176.000 -0.592 0.000 0.985 258 Q CA -0.221 55.423 55.803 -0.265 0.000 0.873 258 Q CB 1.935 30.509 28.738 -0.272 0.000 1.306 258 Q HN -0.199 nan 8.270 nan 0.000 0.447 259 V N 2.437 121.775 119.914 -0.960 0.000 2.594 259 V HA -0.210 3.910 4.120 -0.000 0.000 0.253 259 V C 1.553 177.163 176.094 -0.807 0.000 1.069 259 V CA 2.672 64.233 62.300 -1.232 0.000 1.082 259 V CB -0.337 30.621 31.823 -1.443 0.000 0.680 259 V HN 0.966 nan 8.190 nan 0.000 0.469 260 T N -2.033 112.026 114.554 -0.826 0.000 3.169 260 T HA 0.499 4.849 4.350 -0.000 0.000 0.250 260 T C 0.897 175.258 174.700 -0.564 0.000 1.111 260 T CA 0.595 62.192 62.100 -0.838 0.000 1.010 260 T CB -0.257 67.920 68.868 -1.152 0.000 0.984 260 T HN 1.358 nan 8.240 nan 0.000 0.537 261 G N 2.223 110.698 108.800 -0.543 0.000 2.685 261 G HA2 0.044 4.004 3.960 -0.000 0.000 0.387 261 G HA3 0.044 4.004 3.960 -0.000 0.000 0.387 261 G C -3.011 171.674 174.900 -0.358 0.000 1.324 261 G CA -0.747 44.068 45.100 -0.476 0.000 0.878 261 G HN 0.423 nan 8.290 nan 0.000 0.527 262 P HA 0.509 nan 4.420 nan 0.000 0.282 262 P C -1.169 175.988 177.300 -0.238 0.000 1.249 262 P CA -0.308 62.698 63.100 -0.157 0.000 0.806 262 P CB 0.569 32.234 31.700 -0.059 0.000 0.984 263 Y N 1.621 121.882 120.300 -0.065 0.000 2.404 263 Y HA 0.295 4.846 4.550 0.001 0.000 0.344 263 Y C 0.706 176.598 175.900 -0.013 0.000 0.995 263 Y CA -0.096 57.970 58.100 -0.057 0.000 1.201 263 Y CB 0.457 38.873 38.460 -0.073 0.000 1.151 263 Y HN 0.069 nan 8.280 nan 0.000 0.517 264 L N 4.064 125.351 121.223 0.107 0.000 2.331 264 L HA 0.440 4.780 4.340 -0.000 0.000 0.275 264 L C -0.141 176.848 176.870 0.198 0.000 1.022 264 L CA -1.218 53.692 54.840 0.117 0.000 0.812 264 L CB 1.376 43.486 42.059 0.086 0.000 1.257 264 L HN 0.581 nan 8.230 nan 0.000 0.435 265 D N 0.874 121.333 120.400 0.098 0.000 2.478 265 D HA 0.138 4.777 4.640 -0.000 0.000 0.269 265 D C 0.630 176.833 176.300 -0.161 0.000 1.232 265 D CA -0.533 53.440 54.000 -0.046 0.000 1.059 265 D CB 0.753 41.481 40.800 -0.120 0.000 1.104 265 D HN 0.328 nan 8.370 nan 0.000 0.566 266 K N -1.549 118.473 120.400 -0.629 0.000 2.218 266 K HA -0.119 4.201 4.320 -0.000 0.000 0.205 266 K C 1.605 178.091 176.600 -0.190 0.000 1.046 266 K CA 1.836 57.745 56.287 -0.631 0.000 0.933 266 K CB -0.380 31.611 32.500 -0.848 0.000 0.728 266 K HN 0.701 nan 8.250 nan 0.000 0.454 267 T N -3.372 111.103 114.554 -0.131 0.000 3.107 267 T HA 0.207 4.557 4.350 -0.000 0.000 0.249 267 T C 1.120 175.819 174.700 -0.002 0.000 1.096 267 T CA 0.328 62.397 62.100 -0.051 0.000 1.012 267 T CB 0.586 69.425 68.868 -0.047 0.000 0.977 267 T HN 0.312 nan 8.240 nan 0.000 0.527 268 G N 1.525 110.339 108.800 0.023 0.000 2.132 268 G HA2 -0.256 3.704 3.960 -0.000 0.000 0.234 268 G HA3 -0.256 3.704 3.960 -0.000 0.000 0.234 268 G C -0.020 174.903 174.900 0.038 0.000 0.989 268 G CA -0.058 45.070 45.100 0.047 0.000 0.676 268 G HN 0.824 nan 8.290 nan 0.000 0.522 269 R N 0.639 121.159 120.500 0.032 0.000 2.265 269 R HA 0.435 4.775 4.340 -0.000 0.000 0.319 269 R C -0.413 175.921 176.300 0.057 0.000 1.006 269 R CA -0.694 55.430 56.100 0.040 0.000 0.880 269 R CB 0.524 30.848 30.300 0.039 0.000 1.077 269 R HN 0.104 nan 8.270 nan 0.000 0.454 270 D N 4.475 124.909 120.400 0.057 0.000 2.450 270 D HA -0.064 4.576 4.640 -0.000 0.000 0.247 270 D C 1.103 177.456 176.300 0.089 0.000 1.162 270 D CA 0.420 54.461 54.000 0.069 0.000 0.879 270 D CB 0.844 41.676 40.800 0.054 0.000 1.163 270 D HN 0.597 nan 8.370 nan 0.000 0.472 271 M N 2.811 122.476 119.600 0.109 0.000 2.346 271 M HA -0.174 4.306 4.480 -0.000 0.000 0.263 271 M C 1.284 177.650 176.300 0.110 0.000 1.064 271 M CA 0.689 56.063 55.300 0.124 0.000 1.083 271 M CB -0.152 32.512 32.600 0.106 0.000 1.399 271 M HN 0.320 nan 8.290 nan 0.000 0.435 272 N N 0.572 119.327 118.700 0.091 0.000 2.453 272 N HA -0.088 4.652 4.740 -0.000 0.000 0.183 272 N C 0.563 176.110 175.510 0.062 0.000 1.041 272 N CA 0.927 54.022 53.050 0.074 0.000 0.900 272 N CB 0.079 38.609 38.487 0.071 0.000 0.961 272 N HN 0.539 nan 8.380 nan 0.000 0.443 273 Q N -0.957 118.880 119.800 0.063 0.000 2.182 273 Q HA 0.306 4.645 4.340 -0.000 0.000 0.305 273 Q C 0.165 176.196 176.000 0.051 0.000 0.880 273 Q CA -0.215 55.615 55.803 0.046 0.000 1.131 273 Q CB 0.898 29.659 28.738 0.039 0.000 1.237 273 Q HN 0.259 nan 8.270 nan 0.000 0.447 274 G N 0.253 109.098 108.800 0.076 0.000 2.157 274 G HA2 -0.236 3.724 3.960 -0.000 0.000 0.248 274 G HA3 -0.236 3.724 3.960 -0.000 0.000 0.248 274 G C 0.443 175.479 174.900 0.225 0.000 0.979 274 G CA -0.308 44.845 45.100 0.089 0.000 0.650 274 G HN 0.536 nan 8.290 nan 0.000 0.529 275 G N -0.452 108.466 108.800 0.196 0.000 2.594 275 G HA2 0.708 4.668 3.960 -0.000 0.000 0.243 275 G HA3 0.708 4.668 3.960 -0.000 0.000 0.243 275 G C 0.513 175.547 174.900 0.223 0.000 1.229 275 G CA 0.478 45.690 45.100 0.185 0.000 0.843 275 G HN 1.794 nan 8.290 nan 0.000 0.578 276 G N -0.730 108.099 108.800 0.049 0.000 2.146 276 G HA2 0.423 4.383 3.960 -0.000 0.000 0.261 276 G HA3 0.423 4.383 3.960 -0.000 0.000 0.261 276 G C -0.729 173.963 174.900 -0.346 0.000 1.745 276 G CA -0.532 44.424 45.100 -0.240 0.000 0.905 276 G HN 0.808 nan 8.290 nan 0.000 0.746 277 S N 0.737 116.235 115.700 -0.336 0.000 2.508 277 S HA 0.568 5.038 4.470 -0.000 0.000 0.284 277 S C 0.328 174.751 174.600 -0.294 0.000 1.192 277 S CA -0.637 57.370 58.200 -0.323 0.000 1.070 277 S CB 1.638 64.570 63.200 -0.447 0.000 1.004 277 S HN 1.024 nan 8.310 nan 0.000 0.493 278 L N 3.939 125.030 121.223 -0.220 0.000 2.499 278 L HA 0.161 4.501 4.340 -0.000 0.000 0.273 278 L C 0.547 177.339 176.870 -0.130 0.000 1.195 278 L CA 0.421 55.171 54.840 -0.150 0.000 0.882 278 L CB 0.313 42.310 42.059 -0.103 0.000 1.133 278 L HN 0.743 nan 8.230 nan 0.000 0.483 279 L N 6.461 127.628 121.223 -0.095 0.000 2.347 279 L HA 0.516 4.856 4.340 -0.000 0.000 0.196 279 L C 0.142 176.975 176.870 -0.062 0.000 1.072 279 L CA 0.815 55.615 54.840 -0.067 0.000 0.817 279 L CB 0.238 42.285 42.059 -0.019 0.000 1.029 279 L HN 0.623 nan 8.230 nan 0.000 0.478 280 I N 0.176 120.718 120.570 -0.047 0.000 2.722 280 I HA 0.305 4.475 4.170 -0.000 0.000 0.292 280 I C -1.520 174.601 176.117 0.007 0.000 1.267 280 I CA -0.597 60.680 61.300 -0.039 0.000 1.036 280 I CB 1.562 39.520 38.000 -0.069 0.000 1.281 280 I HN 0.256 nan 8.210 nan 0.000 0.423 281 K N 5.151 125.557 120.400 0.010 0.000 2.378 281 K HA 0.840 5.160 4.320 -0.000 0.000 0.244 281 K C -0.143 176.504 176.600 0.079 0.000 1.039 281 K CA -0.914 55.403 56.287 0.049 0.000 0.863 281 K CB 1.526 33.997 32.500 -0.048 0.000 1.326 281 K HN 0.524 nan 8.250 nan 0.000 0.460 282 G N -0.063 108.819 108.800 0.135 0.000 2.588 282 G HA2 0.338 4.298 3.960 -0.000 0.000 0.278 282 G HA3 0.338 4.298 3.960 -0.000 0.000 0.278 282 G C -0.642 174.354 174.900 0.161 0.000 1.307 282 G CA -0.331 44.886 45.100 0.194 0.000 1.016 282 G HN 0.896 nan 8.290 nan 0.000 0.503 283 N N -2.874 115.948 118.700 0.203 0.000 3.574 283 N HA 0.204 4.944 4.740 -0.000 0.000 0.340 283 N C 0.676 176.262 175.510 0.127 0.000 1.650 283 N CA -0.765 52.374 53.050 0.149 0.000 0.762 283 N CB 0.695 39.273 38.487 0.151 0.000 2.206 283 N HN 0.319 nan 8.380 nan 0.000 0.621 284 K N -0.331 120.117 120.400 0.080 0.000 2.148 284 K HA 0.091 4.411 4.320 -0.000 0.000 0.204 284 K C 1.485 178.065 176.600 -0.034 0.000 1.050 284 K CA 1.050 57.358 56.287 0.035 0.000 0.942 284 K CB -0.043 32.466 32.500 0.016 0.000 0.724 284 K HN 0.339 nan 8.250 nan 0.000 0.446 285 R N -0.699 119.749 120.500 -0.085 0.000 2.189 285 R HA 0.012 4.352 4.340 -0.000 0.000 0.203 285 R C -0.077 175.788 176.300 -0.725 0.000 1.012 285 R CA 0.518 56.379 56.100 -0.399 0.000 1.015 285 R CB 0.316 30.362 30.300 -0.423 0.000 0.938 285 R HN 0.130 nan 8.270 nan 0.000 0.472 286 W N 0.663 122.020 121.300 0.095 0.000 2.466 286 W HA 0.345 5.005 4.660 -0.000 0.000 0.303 286 W C -1.115 175.520 176.519 0.194 0.000 0.999 286 W CA -0.602 56.825 57.345 0.137 0.000 1.437 286 W CB 1.449 30.968 29.460 0.099 0.000 1.274 286 W HN -0.336 nan 8.180 nan 0.000 0.417 287 V N 4.172 124.337 119.914 0.418 0.000 2.288 287 V HA 0.789 4.909 4.120 -0.000 0.000 0.266 287 V C 0.685 177.071 176.094 0.486 0.000 1.048 287 V CA -0.443 62.087 62.300 0.384 0.000 0.842 287 V CB 0.360 32.410 31.823 0.377 0.000 1.064 287 V HN 0.791 nan 8.190 nan 0.000 0.472 288 G N 4.740 113.811 108.800 0.453 0.000 2.767 288 G HA2 0.193 4.153 3.960 -0.000 0.000 0.686 288 G HA3 0.193 4.153 3.960 -0.000 0.000 0.686 288 G C -1.271 173.958 174.900 0.548 0.000 1.213 288 G CA -0.193 45.244 45.100 0.562 0.000 0.803 288 G HN 1.606 nan 8.290 nan 0.000 0.603 289 L N -0.374 121.086 121.223 0.395 0.000 2.710 289 L HA 1.085 5.425 4.340 -0.000 0.000 0.260 289 L C 0.620 177.478 176.870 -0.019 0.000 0.993 289 L CA 0.234 55.139 54.840 0.109 0.000 0.877 289 L CB 1.290 43.358 42.059 0.015 0.000 1.461 289 L HN 2.608 nan 8.230 nan 0.000 0.413 290 G N -1.022 107.594 108.800 -0.308 0.000 2.403 290 G HA2 0.298 4.258 3.960 -0.000 0.000 0.223 290 G HA3 0.298 4.258 3.960 -0.000 0.000 0.223 290 G C -0.676 174.005 174.900 -0.366 0.000 1.287 290 G CA 0.161 44.996 45.100 -0.441 0.000 0.982 290 G HN 1.724 nan 8.290 nan 0.000 0.471 291 H N 1.072 119.973 119.070 -0.282 0.000 2.514 291 H HA -0.159 4.397 4.556 0.000 0.000 0.318 291 H C 0.706 175.975 175.328 -0.099 0.000 0.994 291 H CA 0.886 56.916 56.048 -0.030 0.000 1.056 291 H CB -1.072 28.834 29.762 0.240 0.000 1.621 291 H HN 0.795 nan 8.280 nan 0.000 0.360 292 N N 1.301 119.948 118.700 -0.089 0.000 2.477 292 N HA 0.445 5.185 4.740 -0.000 0.000 0.284 292 N C -0.412 174.890 175.510 -0.346 0.000 1.182 292 N CA -0.115 52.804 53.050 -0.219 0.000 0.949 292 N CB 2.061 40.322 38.487 -0.376 0.000 1.204 292 N HN 0.343 nan 8.380 nan 0.000 0.526 293 S N -1.056 114.284 115.700 -0.599 0.000 2.751 293 S HA 0.931 5.401 4.470 -0.000 0.000 0.310 293 S C -0.864 172.960 174.600 -1.294 0.000 1.128 293 S CA -0.886 56.456 58.200 -1.429 0.000 0.931 293 S CB 1.532 64.234 63.200 -0.830 0.000 1.177 293 S HN 1.081 nan 8.310 nan 0.000 0.530 294 A N 0.202 122.021 122.820 -1.668 0.000 2.589 294 A HA 0.757 5.077 4.320 -0.000 0.000 0.296 294 A C -2.144 174.855 177.584 -0.976 0.000 1.062 294 A CA -0.732 50.741 52.037 -0.939 0.000 0.686 294 A CB 0.778 19.364 19.000 -0.691 0.000 1.282 294 A HN 0.813 nan 8.150 nan 0.000 0.404 295 Y N -0.572 119.525 120.300 -0.337 0.000 2.571 295 Y HA 0.631 5.181 4.550 0.000 0.000 0.341 295 Y C 0.188 175.838 175.900 -0.416 0.000 1.076 295 Y CA -0.619 57.206 58.100 -0.459 0.000 1.029 295 Y CB 2.562 40.338 38.460 -1.139 0.000 1.308 295 Y HN 0.529 nan 8.280 nan 0.000 0.461 296 T N 2.738 117.238 114.554 -0.091 0.000 2.772 296 T HA 0.322 4.672 4.350 -0.000 0.000 0.288 296 T C -1.459 173.340 174.700 0.166 0.000 0.994 296 T CA -0.538 61.590 62.100 0.048 0.000 0.951 296 T CB 0.181 69.111 68.868 0.103 0.000 0.933 296 T HN 0.323 nan 8.240 nan 0.000 0.447 297 W N 1.960 123.509 121.300 0.414 0.000 2.554 297 W HA 0.295 4.955 4.660 0.001 0.000 0.324 297 W C -0.220 176.493 176.519 0.324 0.000 1.018 297 W CA -1.206 56.361 57.345 0.370 0.000 1.243 297 W CB 0.457 30.159 29.460 0.404 0.000 1.345 297 W HN 0.689 nan 8.180 nan 0.000 0.441 298 D N 1.897 122.558 120.400 0.435 0.000 2.686 298 D HA -0.163 4.477 4.640 -0.000 0.000 0.235 298 D C 1.309 177.760 176.300 0.252 0.000 1.160 298 D CA 2.239 56.415 54.000 0.293 0.000 0.645 298 D CB -1.083 39.885 40.800 0.279 0.000 1.039 298 D HN 0.898 nan 8.370 nan 0.000 0.423 299 G N -0.755 108.178 108.800 0.222 0.000 2.176 299 G HA2 -0.340 3.620 3.960 -0.000 0.000 0.253 299 G HA3 -0.340 3.620 3.960 -0.000 0.000 0.253 299 G C 0.276 175.261 174.900 0.141 0.000 0.979 299 G CA 0.765 45.956 45.100 0.151 0.000 0.641 299 G HN 0.506 nan 8.290 nan 0.000 0.530 300 K N 0.313 120.834 120.400 0.201 0.000 2.385 300 K HA 0.554 4.874 4.320 -0.000 0.000 0.248 300 K C -1.330 175.278 176.600 0.013 0.000 0.955 300 K CA -0.994 55.341 56.287 0.080 0.000 0.816 300 K CB 1.628 34.163 32.500 0.058 0.000 1.250 300 K HN 0.082 nan 8.250 nan 0.000 0.434 301 D N 0.983 121.236 120.400 -0.244 0.000 2.228 301 D HA 0.407 5.047 4.640 -0.000 0.000 0.247 301 D C -0.902 175.005 176.300 -0.655 0.000 0.995 301 D CA -0.129 53.742 54.000 -0.215 0.000 0.903 301 D CB 1.182 42.023 40.800 0.068 0.000 1.205 301 D HN 0.303 nan 8.370 nan 0.000 0.459 302 Y N -0.091 120.075 120.300 -0.224 0.000 2.504 302 Y HA 0.376 4.926 4.550 -0.000 0.000 0.344 302 Y C -0.686 175.010 175.900 -0.339 0.000 1.023 302 Y CA -1.117 56.823 58.100 -0.267 0.000 1.020 302 Y CB 1.834 40.150 38.460 -0.240 0.000 1.282 302 Y HN 0.153 nan 8.280 nan 0.000 0.454 303 L N 3.330 124.437 121.223 -0.193 0.000 2.307 303 L HA 0.836 5.176 4.340 -0.000 0.000 0.284 303 L C -1.301 175.424 176.870 -0.242 0.000 1.023 303 L CA -0.608 54.039 54.840 -0.321 0.000 0.810 303 L CB 1.321 43.159 42.059 -0.368 0.000 1.231 303 L HN 0.471 nan 8.230 nan 0.000 0.423 304 V N 6.363 126.121 119.914 -0.259 0.000 2.487 304 V HA 0.667 4.787 4.120 -0.000 0.000 0.298 304 V C -0.465 175.506 176.094 -0.205 0.000 1.028 304 V CA -0.496 61.702 62.300 -0.169 0.000 0.860 304 V CB 1.439 33.267 31.823 0.010 0.000 0.991 304 V HN 0.766 nan 8.190 nan 0.000 0.427 305 L N 2.156 123.260 121.223 -0.199 0.000 2.654 305 L HA 0.760 5.100 4.340 -0.000 0.000 0.257 305 L C -0.622 176.155 176.870 -0.156 0.000 1.093 305 L CA -0.675 54.043 54.840 -0.203 0.000 0.903 305 L CB 1.965 43.860 42.059 -0.273 0.000 1.520 305 L HN 0.761 nan 8.230 nan 0.000 0.402 306 H N -0.028 118.946 119.070 -0.161 0.000 2.573 306 H HA 0.967 5.523 4.556 -0.000 0.000 0.351 306 H C -1.452 173.730 175.328 -0.244 0.000 1.163 306 H CA -0.707 55.216 56.048 -0.208 0.000 1.205 306 H CB 1.987 31.592 29.762 -0.262 0.000 1.605 306 H HN 1.066 nan 8.280 nan 0.000 0.525 307 A N 2.570 125.348 122.820 -0.071 0.000 2.488 307 A HA 0.438 4.758 4.320 -0.000 0.000 0.298 307 A C -1.981 175.768 177.584 0.276 0.000 1.044 307 A CA -0.809 51.237 52.037 0.015 0.000 0.693 307 A CB 1.072 20.043 19.000 -0.048 0.000 1.272 307 A HN 0.606 nan 8.150 nan 0.000 0.402 308 Y N 1.032 121.655 120.300 0.538 0.000 2.404 308 Y HA 0.375 4.925 4.550 -0.000 0.000 0.344 308 Y C 0.796 176.902 175.900 0.343 0.000 0.995 308 Y CA -0.000 58.367 58.100 0.446 0.000 1.201 308 Y CB 0.982 39.685 38.460 0.405 0.000 1.151 308 Y HN 0.735 nan 8.280 nan 0.000 0.517 309 E N 2.755 123.114 120.200 0.265 0.000 2.052 309 E HA 0.357 4.706 4.350 -0.000 0.000 0.283 309 E C 0.638 176.993 176.600 -0.407 0.000 1.071 309 E CA -0.114 56.093 56.400 -0.320 0.000 0.851 309 E CB 0.732 30.261 29.700 -0.284 0.000 1.066 309 E HN 0.906 nan 8.360 nan 0.000 0.396 310 A N 4.359 126.853 122.820 -0.544 0.000 1.940 310 A HA -0.200 4.120 4.320 -0.000 0.000 0.219 310 A C 2.021 179.225 177.584 -0.632 0.000 1.176 310 A CA 1.794 53.365 52.037 -0.777 0.000 0.631 310 A CB -0.348 18.383 19.000 -0.449 0.000 0.814 310 A HN 0.686 nan 8.150 nan 0.000 0.446 311 A N -1.453 121.100 122.820 -0.445 0.000 2.235 311 A HA 0.146 4.466 4.320 -0.000 0.000 0.208 311 A C 0.994 178.441 177.584 -0.228 0.000 1.172 311 A CA 1.322 53.182 52.037 -0.296 0.000 0.786 311 A CB -0.181 18.674 19.000 -0.243 0.000 0.804 311 A HN 0.366 nan 8.150 nan 0.000 0.479 312 D N -0.688 119.567 120.400 -0.242 0.000 2.938 312 D HA 0.179 4.819 4.640 -0.000 0.000 0.369 312 D C -0.180 176.063 176.300 -0.095 0.000 1.301 312 D CA -0.447 53.477 54.000 -0.126 0.000 0.805 312 D CB -1.325 39.431 40.800 -0.072 0.000 1.161 312 D HN 0.297 nan 8.370 nan 0.000 0.474 313 N N 0.727 119.342 118.700 -0.141 0.000 2.708 313 N HA -0.306 4.434 4.740 -0.000 0.000 0.249 313 N C -0.530 175.053 175.510 0.121 0.000 1.097 313 N CA 0.569 53.605 53.050 -0.022 0.000 0.710 313 N CB -1.058 37.452 38.487 0.038 0.000 1.032 313 N HN 0.340 nan 8.380 nan 0.000 0.551 314 Y N -4.397 115.925 120.300 0.036 0.000 4.409 314 Y HA -0.251 4.299 4.550 -0.000 0.000 0.228 314 Y C 0.395 176.428 175.900 0.222 0.000 1.108 314 Y CA 0.457 58.620 58.100 0.105 0.000 1.955 314 Y CB -1.561 36.915 38.460 0.027 0.000 1.615 314 Y HN 0.344 nan 8.280 nan 0.000 0.665 315 L N 3.360 124.729 121.223 0.245 0.000 2.477 315 L HA 0.129 4.468 4.340 -0.000 0.000 0.272 315 L C 0.778 177.842 176.870 0.324 0.000 1.157 315 L CA -0.477 54.518 54.840 0.258 0.000 0.889 315 L CB 0.476 42.625 42.059 0.149 0.000 1.158 315 L HN 0.217 nan 8.230 nan 0.000 0.473 316 Q N 4.489 124.512 119.800 0.372 0.000 2.308 316 Q HA 0.037 4.377 4.340 -0.000 0.000 0.313 316 Q C -1.013 175.087 176.000 0.166 0.000 1.075 316 Q CA 0.543 56.465 55.803 0.198 0.000 0.995 316 Q CB 0.177 28.958 28.738 0.072 0.000 1.107 316 Q HN 0.404 nan 8.270 nan 0.000 0.380 317 K N 2.596 123.105 120.400 0.182 0.000 2.318 317 K HA 0.406 4.726 4.320 -0.000 0.000 0.249 317 K C -0.296 176.339 176.600 0.058 0.000 0.942 317 K CA -1.345 55.030 56.287 0.147 0.000 0.808 317 K CB 1.739 34.394 32.500 0.257 0.000 1.189 317 K HN 0.635 nan 8.250 nan 0.000 0.428 318 L N 2.158 123.395 121.223 0.023 0.000 2.490 318 L HA 0.114 4.454 4.340 -0.000 0.000 0.274 318 L C -0.565 176.304 176.870 -0.001 0.000 1.201 318 L CA 1.034 55.861 54.840 -0.022 0.000 0.869 318 L CB 0.186 42.205 42.059 -0.066 0.000 1.123 318 L HN 0.304 nan 8.230 nan 0.000 0.484 319 K N 6.789 127.094 120.400 -0.158 0.000 2.482 319 K HA 0.511 4.831 4.320 -0.000 0.000 0.251 319 K C -1.232 175.056 176.600 -0.520 0.000 0.936 319 K CA -0.300 55.807 56.287 -0.300 0.000 0.791 319 K CB 1.985 34.303 32.500 -0.305 0.000 1.213 319 K HN 0.581 nan 8.250 nan 0.000 0.428 320 I N 4.120 124.101 120.570 -0.982 0.000 2.389 320 I HA 0.356 4.526 4.170 -0.000 0.000 0.288 320 I C -0.785 175.113 176.117 -0.364 0.000 0.999 320 I CA -1.047 59.865 61.300 -0.647 0.000 1.129 320 I CB 1.114 38.680 38.000 -0.724 0.000 1.288 320 I HN 0.222 nan 8.210 nan 0.000 0.444 321 L N 6.072 127.178 121.223 -0.194 0.000 2.362 321 L HA 0.438 4.778 4.340 -0.000 0.000 0.271 321 L C 0.065 176.854 176.870 -0.136 0.000 1.002 321 L CA -0.633 54.124 54.840 -0.137 0.000 0.818 321 L CB 1.172 43.123 42.059 -0.180 0.000 1.298 321 L HN 0.439 nan 8.230 nan 0.000 0.420 322 N N 2.213 120.810 118.700 -0.172 0.000 2.447 322 N HA 0.132 4.871 4.740 -0.000 0.000 0.263 322 N C -0.808 174.324 175.510 -0.630 0.000 1.226 322 N CA -0.232 52.566 53.050 -0.420 0.000 0.906 322 N CB 1.162 39.445 38.487 -0.340 0.000 1.060 322 N HN 0.314 nan 8.380 nan 0.000 0.468 323 L N 4.154 124.958 121.223 -0.698 0.000 2.262 323 L HA 0.285 4.625 4.340 -0.000 0.000 0.288 323 L C -0.380 176.018 176.870 -0.786 0.000 1.035 323 L CA -0.423 54.016 54.840 -0.669 0.000 0.820 323 L CB 0.162 41.920 42.059 -0.502 0.000 1.204 323 L HN 0.531 nan 8.230 nan 0.000 0.424 324 H N 2.574 121.335 119.070 -0.514 0.000 2.559 324 H HA 0.625 5.181 4.556 -0.000 0.000 0.343 324 H C -1.420 173.439 175.328 -0.782 0.000 1.209 324 H CA -0.137 55.659 56.048 -0.419 0.000 1.287 324 H CB 1.059 30.703 29.762 -0.198 0.000 1.650 324 H HN 0.538 nan 8.280 nan 0.000 0.567 325 W N 1.163 122.508 121.300 0.074 0.000 2.781 325 W HA 0.224 4.884 4.660 -0.001 0.000 0.333 325 W C -0.831 175.708 176.519 0.034 0.000 1.047 325 W CA -0.851 56.500 57.345 0.010 0.000 1.236 325 W CB 0.972 30.401 29.460 -0.052 0.000 1.394 325 W HN 0.638 nan 8.180 nan 0.000 0.466 326 D N 0.101 120.632 120.400 0.219 0.000 2.433 326 D HA 0.337 4.977 4.640 -0.000 0.000 0.255 326 D C 1.497 177.891 176.300 0.157 0.000 1.226 326 D CA -0.414 53.678 54.000 0.154 0.000 1.015 326 D CB 0.351 41.229 40.800 0.129 0.000 1.091 326 D HN 0.470 nan 8.370 nan 0.000 0.527 327 G N -1.323 107.546 108.800 0.116 0.000 2.559 327 G HA2 -0.176 3.784 3.960 -0.000 0.000 0.216 327 G HA3 -0.176 3.784 3.960 -0.000 0.000 0.216 327 G C 0.816 175.781 174.900 0.110 0.000 1.126 327 G CA 0.178 45.336 45.100 0.096 0.000 0.778 327 G HN 0.614 nan 8.290 nan 0.000 0.543 328 E N -0.399 119.899 120.200 0.164 0.000 2.476 328 E HA 0.296 4.646 4.350 -0.000 0.000 0.196 328 E C 1.397 178.051 176.600 0.091 0.000 1.029 328 E CA 0.092 56.606 56.400 0.191 0.000 0.896 328 E CB 0.365 30.258 29.700 0.321 0.000 1.012 328 E HN 0.307 nan 8.360 nan 0.000 0.475 329 G N 1.442 110.284 108.800 0.070 0.000 2.171 329 G HA2 -0.237 3.723 3.960 -0.000 0.000 0.238 329 G HA3 -0.237 3.723 3.960 -0.000 0.000 0.238 329 G C -0.676 174.145 174.900 -0.132 0.000 1.039 329 G CA -0.174 44.898 45.100 -0.046 0.000 0.759 329 G HN 0.190 nan 8.290 nan 0.000 0.501 330 W N 0.258 121.690 121.300 0.219 0.000 2.736 330 W HA 0.595 5.254 4.660 -0.002 0.000 0.335 330 W C -1.872 174.655 176.519 0.013 0.000 1.059 330 W CA -2.598 54.844 57.345 0.161 0.000 1.226 330 W CB 1.692 31.183 29.460 0.050 0.000 1.416 330 W HN -0.019 nan 8.180 nan 0.000 0.505 331 P HA 0.038 nan 4.420 nan 0.000 0.271 331 P C -1.213 175.924 177.300 -0.272 0.000 1.218 331 P CA 0.075 62.806 63.100 -0.614 0.000 0.780 331 P CB 1.071 32.325 31.700 -0.744 0.000 0.901 332 Q N 0.747 120.344 119.800 -0.339 0.000 2.345 332 Q HA 0.667 5.007 4.340 -0.000 0.000 0.275 332 Q C -1.246 174.666 176.000 -0.146 0.000 1.063 332 Q CA -1.130 54.578 55.803 -0.159 0.000 0.819 332 Q CB 2.127 30.824 28.738 -0.068 0.000 1.356 332 Q HN 0.292 nan 8.270 nan 0.000 0.418 333 V N -1.815 118.042 119.914 -0.095 0.000 3.040 333 V HA 0.586 4.706 4.120 -0.000 0.000 0.312 333 V C -1.149 174.934 176.094 -0.018 0.000 1.115 333 V CA -0.902 61.359 62.300 -0.064 0.000 0.998 333 V CB 2.038 33.776 31.823 -0.141 0.000 1.042 333 V HN 0.898 nan 8.190 nan 0.000 0.433 334 D N 1.809 122.214 120.400 0.009 0.000 2.396 334 D HA 0.201 4.841 4.640 -0.000 0.000 0.225 334 D C 1.156 177.445 176.300 -0.019 0.000 1.121 334 D CA 0.210 54.213 54.000 0.004 0.000 0.853 334 D CB 1.555 42.377 40.800 0.036 0.000 1.043 334 D HN 0.928 nan 8.370 nan 0.000 0.500 335 E N 3.292 123.479 120.200 -0.022 0.000 2.331 335 E HA -0.213 4.137 4.350 -0.000 0.000 0.199 335 E C 0.833 177.428 176.600 -0.008 0.000 1.008 335 E CA 0.888 57.273 56.400 -0.025 0.000 0.843 335 E CB 0.075 29.773 29.700 -0.004 0.000 0.761 335 E HN 0.364 nan 8.360 nan 0.000 0.507 336 K N 0.653 121.060 120.400 0.012 0.000 2.209 336 K HA -0.129 4.191 4.320 -0.000 0.000 0.204 336 K C 1.804 178.417 176.600 0.022 0.000 1.048 336 K CA 1.389 57.696 56.287 0.033 0.000 0.940 336 K CB -0.016 32.504 32.500 0.035 0.000 0.729 336 K HN 0.315 nan 8.250 nan 0.000 0.451 337 E N 0.841 121.039 120.200 -0.004 0.000 2.338 337 E HA -0.125 4.225 4.350 -0.000 0.000 0.197 337 E C 1.768 178.331 176.600 -0.062 0.000 1.007 337 E CA 0.432 56.829 56.400 -0.005 0.000 0.849 337 E CB -0.068 29.629 29.700 -0.005 0.000 0.774 337 E HN 0.290 nan 8.360 nan 0.000 0.506 338 L N 1.098 122.223 121.223 -0.165 0.000 2.127 338 L HA -0.222 4.118 4.340 -0.000 0.000 0.211 338 L C 1.761 178.450 176.870 -0.301 0.000 1.089 338 L CA 0.984 55.559 54.840 -0.441 0.000 0.757 338 L CB -0.273 41.375 42.059 -0.684 0.000 0.899 338 L HN 0.119 nan 8.230 nan 0.000 0.434 339 D N -1.014 119.403 120.400 0.029 0.000 2.240 339 D HA -0.071 4.569 4.640 -0.000 0.000 0.206 339 D C 2.262 178.632 176.300 0.117 0.000 0.963 339 D CA 1.554 55.672 54.000 0.196 0.000 0.863 339 D CB 0.167 41.098 40.800 0.219 0.000 0.973 339 D HN 0.360 nan 8.370 nan 0.000 0.501 340 S N -0.703 115.040 115.700 0.073 0.000 2.503 340 S HA -0.055 4.415 4.470 -0.000 0.000 0.217 340 S C 0.730 175.358 174.600 0.046 0.000 0.999 340 S CA -0.465 57.768 58.200 0.056 0.000 0.914 340 S CB -0.440 62.793 63.200 0.054 0.000 0.782 340 S HN 0.200 nan 8.310 nan 0.000 0.520 341 Y N 2.572 122.857 120.300 -0.025 0.000 2.486 341 Y HA 0.566 5.116 4.550 0.000 0.000 0.348 341 Y C -0.651 175.239 175.900 -0.017 0.000 1.000 341 Y CA -0.950 57.133 58.100 -0.028 0.000 1.253 341 Y CB 0.131 38.559 38.460 -0.053 0.000 1.140 341 Y HN 0.145 nan 8.280 nan 0.000 0.526 342 I N 7.084 127.313 120.570 -0.569 0.000 2.521 342 I HA 0.174 4.344 4.170 -0.000 0.000 0.277 342 I C -0.214 175.637 176.117 -0.444 0.000 1.054 342 I CA -0.645 60.456 61.300 -0.331 0.000 1.117 342 I CB 1.011 38.933 38.000 -0.131 0.000 1.217 342 I HN 0.618 nan 8.210 nan 0.000 0.469 343 S N 5.573 121.058 115.700 -0.357 0.000 2.600 343 S HA 0.410 4.880 4.470 -0.000 0.000 0.265 343 S C -0.250 174.334 174.600 -0.026 0.000 1.325 343 S CA -0.596 57.533 58.200 -0.118 0.000 1.002 343 S CB 1.253 64.564 63.200 0.185 0.000 0.921 343 S HN 0.520 nan 8.310 nan 0.000 0.554 344 Q N 0.825 120.647 119.800 0.036 0.000 2.304 344 Q HA 0.362 4.702 4.340 -0.000 0.000 0.270 344 Q C -1.066 174.985 176.000 0.085 0.000 1.035 344 Q CA -0.620 55.201 55.803 0.029 0.000 0.781 344 Q CB 2.214 30.942 28.738 -0.017 0.000 1.261 344 Q HN 0.778 nan 8.270 nan 0.000 0.444 345 R N 2.841 123.386 120.500 0.076 0.000 2.220 345 R HA 0.313 4.652 4.340 -0.000 0.000 0.340 345 R C -0.635 175.722 176.300 0.094 0.000 1.076 345 R CA -0.033 56.130 56.100 0.105 0.000 0.920 345 R CB -0.291 30.063 30.300 0.090 0.000 1.062 345 R HN 0.569 nan 8.270 nan 0.000 0.469 346 L N 4.356 125.642 121.223 0.106 0.000 2.461 346 L HA 0.125 4.464 4.340 -0.000 0.000 0.272 346 L C 1.021 177.944 176.870 0.087 0.000 1.197 346 L CA 0.175 55.060 54.840 0.075 0.000 0.836 346 L CB 0.465 42.560 42.059 0.059 0.000 1.105 346 L HN 0.599 nan 8.230 nan 0.000 0.477 347 K N 0.000 120.434 120.400 0.057 0.000 2.780 347 K HA 0.000 4.320 4.320 -0.000 0.000 0.191 347 K CA 0.000 56.318 56.287 0.052 0.000 0.838 347 K CB 0.000 32.518 32.500 0.030 0.000 1.064 347 K HN 0.000 nan 8.250 nan 0.000 0.543