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 2h6q_1_A DATA FIRST_RESID 31 DATA SEQUENCE VKPNYALKFT LAGHTKAVSS VKFSPNGEWL ASSSADKLIK IWGAYDGKFE DATA SEQUENCE KTISGHKLGI SDVAWSSDSN LLVSASDDKT LKIWDVSSGK CLKTLKGHSN DATA SEQUENCE YVFCCNFNPQ SNLIVSGSFD ESVRIWDVKT GKCLKTLPAH SDPVSAVHFN DATA SEQUENCE RDGSLIVSSS YDGLCRIWDT ASGQCLKTLI DDDNPPVSFV KFSPNGKYIL DATA SEQUENCE AATLDNTLKL WDYSKGKCLK TYTGHKNEKY CIFANFSVTG GKWIVSGSED DATA SEQUENCE NLVYIWNLQT KEIVQKLQGH TDVVISTACH PTENIIASAA LENDKTIKLW DATA SEQUENCE KSDC 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 31 V HA 0.000 nan 4.120 nan 0.000 0.244 31 V C 0.000 176.273 176.094 0.298 0.000 1.182 31 V CA 0.000 62.448 62.300 0.246 0.000 1.235 31 V CB 0.000 31.903 31.823 0.133 0.000 1.184 32 K N 1.944 122.459 120.400 0.193 0.000 2.542 32 K HA 0.836 5.161 4.320 0.007 0.000 0.259 32 K C -3.311 173.232 176.600 -0.094 0.000 0.932 32 K CA -1.396 54.859 56.287 -0.054 0.000 0.820 32 K CB 2.515 34.958 32.500 -0.094 0.000 1.345 32 K HN 0.176 nan 8.250 nan 0.000 0.432 33 P HA 0.156 nan 4.420 nan 0.000 0.277 33 P C -0.963 176.231 177.300 -0.176 0.000 1.271 33 P CA -0.560 62.419 63.100 -0.201 0.000 0.795 33 P CB 0.369 31.881 31.700 -0.314 0.000 1.101 34 N N -1.215 117.369 118.700 -0.193 0.000 2.646 34 N HA 0.082 4.826 4.740 0.007 0.000 0.303 34 N C -1.012 174.420 175.510 -0.129 0.000 1.921 34 N CA -0.602 52.370 53.050 -0.131 0.000 0.872 34 N CB -1.096 37.334 38.487 -0.095 0.000 1.327 34 N HN 0.210 nan 8.380 nan 0.000 0.492 35 Y N 1.377 121.637 120.300 -0.067 0.000 2.810 35 Y HA 0.255 4.811 4.550 0.009 0.000 0.332 35 Y C 1.029 176.988 175.900 0.098 0.000 1.243 35 Y CA 0.393 58.503 58.100 0.016 0.000 1.537 35 Y CB 0.538 38.960 38.460 -0.065 0.000 1.265 35 Y HN 0.450 nan 8.280 nan 0.000 0.572 36 A N 4.178 127.179 122.820 0.302 0.000 2.386 36 A HA 0.575 4.899 4.320 0.007 0.000 0.311 36 A C -1.429 176.310 177.584 0.258 0.000 1.068 36 A CA -0.929 51.257 52.037 0.248 0.000 0.743 36 A CB 1.077 20.118 19.000 0.068 0.000 1.258 36 A HN 0.674 nan 8.150 nan 0.000 0.429 37 L N 1.688 122.974 121.223 0.105 0.000 2.513 37 L HA 0.279 4.623 4.340 0.007 0.000 0.272 37 L C 0.745 177.399 176.870 -0.360 0.000 1.187 37 L CA 0.747 55.344 54.840 -0.405 0.000 0.895 37 L CB 0.253 41.936 42.059 -0.627 0.000 1.147 37 L HN 0.728 nan 8.230 nan 0.000 0.483 38 K N 4.566 124.692 120.400 -0.457 0.000 2.329 38 K HA 0.317 4.641 4.320 0.007 0.000 0.198 38 K C -0.495 175.493 176.600 -1.019 0.000 1.085 38 K CA 0.749 56.621 56.287 -0.692 0.000 0.961 38 K CB 0.282 32.373 32.500 -0.681 0.000 0.971 38 K HN 0.441 nan 8.250 nan 0.000 0.502 39 F N -0.012 119.797 119.950 -0.235 0.000 2.619 39 F HA 0.348 4.878 4.527 0.006 0.000 0.308 39 F C -0.454 175.170 175.800 -0.293 0.000 1.097 39 F CA -0.860 57.020 58.000 -0.200 0.000 0.953 39 F CB 2.122 41.051 39.000 -0.119 0.000 1.287 39 F HN -0.405 nan 8.300 nan 0.000 0.446 40 T N 3.609 118.138 114.554 -0.041 0.000 2.809 40 T HA 0.619 4.973 4.350 0.007 0.000 0.284 40 T C -1.169 173.462 174.700 -0.115 0.000 0.992 40 T CA -0.456 61.557 62.100 -0.143 0.000 0.957 40 T CB 1.010 69.782 68.868 -0.160 0.000 0.942 40 T HN 0.167 nan 8.240 nan 0.000 0.439 41 L N 3.400 124.482 121.223 -0.236 0.000 2.276 41 L HA 0.753 5.098 4.340 0.007 0.000 0.286 41 L C 0.298 176.978 176.870 -0.317 0.000 1.024 41 L CA -0.602 53.996 54.840 -0.403 0.000 0.826 41 L CB 0.690 42.157 42.059 -0.986 0.000 1.211 41 L HN 0.804 nan 8.230 nan 0.000 0.422 42 A N 1.599 124.371 122.820 -0.080 0.000 2.337 42 A HA 0.907 5.231 4.320 0.007 0.000 0.331 42 A C 0.698 178.371 177.584 0.149 0.000 1.137 42 A CA 0.405 52.453 52.037 0.019 0.000 0.807 42 A CB 1.553 20.559 19.000 0.010 0.000 1.250 42 A HN 0.860 nan 8.150 nan 0.000 0.468 43 G N -0.231 108.634 108.800 0.108 0.000 3.758 43 G HA2 0.025 3.989 3.960 0.007 0.000 0.206 43 G HA3 0.025 3.989 3.960 0.007 0.000 0.206 43 G C 0.112 174.984 174.900 -0.047 0.000 0.946 43 G CA -0.353 44.751 45.100 0.008 0.000 0.885 43 G HN 0.754 nan 8.290 nan 0.000 0.392 44 H N 1.645 120.791 119.070 0.126 0.000 2.790 44 H HA 0.341 4.901 4.556 0.006 0.000 0.358 44 H C 1.525 176.867 175.328 0.024 0.000 1.103 44 H CA 1.364 57.453 56.048 0.069 0.000 1.426 44 H CB 1.642 31.452 29.762 0.080 0.000 1.424 44 H HN 0.323 nan 8.280 nan 0.000 0.599 45 T N -0.333 114.308 114.554 0.145 0.000 3.069 45 T HA 0.251 4.605 4.350 0.007 0.000 0.252 45 T C 0.588 175.319 174.700 0.051 0.000 1.053 45 T CA -0.090 62.050 62.100 0.067 0.000 0.964 45 T CB 0.779 69.667 68.868 0.033 0.000 1.005 45 T HN 0.354 nan 8.240 nan 0.000 0.532 46 K N 0.232 120.666 120.400 0.057 0.000 2.283 46 K HA 0.748 5.072 4.320 0.007 0.000 0.257 46 K C -0.614 175.982 176.600 -0.007 0.000 1.066 46 K CA -1.134 55.161 56.287 0.014 0.000 0.891 46 K CB 1.761 34.256 32.500 -0.009 0.000 1.438 46 K HN 0.115 nan 8.250 nan 0.000 0.464 47 A N 1.098 123.898 122.820 -0.034 0.000 2.603 47 A HA 0.084 4.409 4.320 0.007 0.000 0.235 47 A C 0.173 177.687 177.584 -0.117 0.000 1.035 47 A CA 0.050 52.048 52.037 -0.064 0.000 0.755 47 A CB -0.323 18.635 19.000 -0.069 0.000 0.954 47 A HN 0.337 nan 8.150 nan 0.000 0.511 48 V N 3.124 122.960 119.914 -0.130 0.000 2.775 48 V HA 0.276 4.400 4.120 0.007 0.000 0.299 48 V C 1.411 177.412 176.094 -0.156 0.000 1.062 48 V CA 0.713 62.891 62.300 -0.203 0.000 1.063 48 V CB 1.345 33.084 31.823 -0.140 0.000 0.994 48 V HN 1.221 nan 8.190 nan 0.000 0.483 49 S N 0.897 116.501 115.700 -0.160 0.000 2.564 49 S HA 0.236 4.710 4.470 0.007 0.000 0.231 49 S C 0.533 175.133 174.600 0.000 0.000 1.067 49 S CA 0.352 58.502 58.200 -0.084 0.000 0.908 49 S CB 0.435 63.565 63.200 -0.117 0.000 0.809 49 S HN 1.139 nan 8.310 nan 0.000 0.491 50 S N 0.583 116.222 115.700 -0.102 0.000 2.542 50 S HA 0.647 5.121 4.470 0.007 0.000 0.276 50 S C -1.113 173.343 174.600 -0.241 0.000 1.148 50 S CA -0.378 57.671 58.200 -0.252 0.000 0.886 50 S CB 1.350 64.386 63.200 -0.273 0.000 1.109 50 S HN 1.184 nan 8.310 nan 0.000 0.458 51 V N -0.447 119.277 119.914 -0.317 0.000 2.735 51 V HA 0.940 5.064 4.120 0.007 0.000 0.310 51 V C -1.275 174.694 176.094 -0.209 0.000 1.061 51 V CA -0.741 61.438 62.300 -0.203 0.000 0.913 51 V CB 1.850 33.556 31.823 -0.196 0.000 1.005 51 V HN 0.986 nan 8.190 nan 0.000 0.428 52 K N 3.315 123.679 120.400 -0.061 0.000 2.535 52 K HA 0.537 4.861 4.320 0.007 0.000 0.251 52 K C -1.544 175.198 176.600 0.236 0.000 0.942 52 K CA -0.235 56.122 56.287 0.117 0.000 0.798 52 K CB 2.349 35.035 32.500 0.309 0.000 1.267 52 K HN 0.692 nan 8.250 nan 0.000 0.434 53 F N 1.531 121.594 119.950 0.188 0.000 2.429 53 F HA 0.098 4.631 4.527 0.010 0.000 0.348 53 F C 1.540 177.101 175.800 -0.398 0.000 1.109 53 F CA 0.062 58.051 58.000 -0.017 0.000 1.232 53 F CB 0.805 39.725 39.000 -0.134 0.000 1.157 53 F HN 0.419 nan 8.300 nan 0.000 0.564 54 S N 2.946 118.227 115.700 -0.697 0.000 2.568 54 S HA 0.118 4.592 4.470 0.007 0.000 0.282 54 S C -1.987 172.279 174.600 -0.556 0.000 1.338 54 S CA -1.007 56.361 58.200 -1.387 0.000 1.045 54 S CB 0.932 63.312 63.200 -1.367 0.000 0.873 54 S HN 0.402 nan 8.310 nan 0.000 0.516 55 P HA -0.135 nan 4.420 nan 0.000 0.218 55 P C 1.048 178.242 177.300 -0.176 0.000 1.148 55 P CA 1.318 64.313 63.100 -0.176 0.000 0.822 55 P CB -0.197 31.459 31.700 -0.073 0.000 0.784 56 N N -1.064 117.520 118.700 -0.193 0.000 2.515 56 N HA 0.013 4.757 4.740 0.007 0.000 0.185 56 N C 1.308 176.729 175.510 -0.149 0.000 1.109 56 N CA 1.135 54.106 53.050 -0.132 0.000 0.903 56 N CB -1.243 37.194 38.487 -0.084 0.000 0.969 56 N HN 0.179 nan 8.380 nan 0.000 0.450 57 G N -0.102 108.540 108.800 -0.264 0.000 2.179 57 G HA2 -0.342 3.622 3.960 0.007 0.000 0.260 57 G HA3 -0.342 3.622 3.960 0.007 0.000 0.260 57 G C 0.717 175.500 174.900 -0.196 0.000 0.977 57 G CA 0.506 45.417 45.100 -0.315 0.000 0.641 57 G HN 0.512 nan 8.290 nan 0.000 0.533 58 E N -1.471 118.529 120.200 -0.333 0.000 2.230 58 E HA 0.129 4.484 4.350 0.007 0.000 0.192 58 E C 0.703 176.828 176.600 -0.791 0.000 0.987 58 E CA 0.610 56.627 56.400 -0.639 0.000 0.841 58 E CB 0.194 29.308 29.700 -0.976 0.000 0.783 58 E HN 0.722 nan 8.360 nan 0.000 0.481 59 W N 0.327 121.574 121.300 -0.088 0.000 2.882 59 W HA 0.515 5.180 4.660 0.009 0.000 0.345 59 W C -0.903 175.700 176.519 0.141 0.000 1.125 59 W CA -1.112 56.252 57.345 0.032 0.000 1.167 59 W CB 1.075 30.578 29.460 0.072 0.000 1.431 59 W HN -0.172 nan 8.180 nan 0.000 0.543 60 L N 2.457 123.989 121.223 0.515 0.000 2.341 60 L HA 0.868 5.212 4.340 0.007 0.000 0.278 60 L C -0.401 176.802 176.870 0.555 0.000 1.005 60 L CA -0.575 54.467 54.840 0.337 0.000 0.818 60 L CB 1.260 43.347 42.059 0.048 0.000 1.259 60 L HN 0.514 nan 8.230 nan 0.000 0.418 61 A N 3.005 126.143 122.820 0.530 0.000 2.324 61 A HA 0.846 5.170 4.320 0.007 0.000 0.330 61 A C -0.660 177.044 177.584 0.201 0.000 1.165 61 A CA -0.131 52.077 52.037 0.285 0.000 0.813 61 A CB 1.054 20.004 19.000 -0.083 0.000 1.197 61 A HN 0.803 nan 8.150 nan 0.000 0.484 62 S N 0.899 116.746 115.700 0.245 0.000 2.536 62 S HA 0.809 5.283 4.470 0.007 0.000 0.287 62 S C -0.317 174.355 174.600 0.119 0.000 1.101 62 S CA -0.079 58.253 58.200 0.219 0.000 0.950 62 S CB 1.505 65.003 63.200 0.497 0.000 1.056 62 S HN 1.617 nan 8.310 nan 0.000 0.481 63 S N 1.038 116.703 115.700 -0.057 0.000 2.607 63 S HA 0.890 5.364 4.470 0.007 0.000 0.303 63 S C -0.393 174.005 174.600 -0.336 0.000 1.086 63 S CA -0.689 57.425 58.200 -0.144 0.000 0.995 63 S CB 1.596 64.729 63.200 -0.112 0.000 1.084 63 S HN 1.202 nan 8.310 nan 0.000 0.507 64 S N -0.435 115.062 115.700 -0.339 0.000 2.579 64 S HA 0.652 5.126 4.470 0.007 0.000 0.272 64 S C 0.741 175.229 174.600 -0.186 0.000 1.141 64 S CA -0.203 57.775 58.200 -0.370 0.000 0.843 64 S CB 1.094 63.898 63.200 -0.660 0.000 1.122 64 S HN 1.448 nan 8.310 nan 0.000 0.468 65 A N 1.530 124.260 122.820 -0.149 0.000 2.178 65 A HA -0.042 4.282 4.320 0.007 0.000 0.218 65 A C 1.349 178.895 177.584 -0.063 0.000 1.157 65 A CA 1.912 53.887 52.037 -0.104 0.000 0.689 65 A CB -0.854 18.095 19.000 -0.086 0.000 0.787 65 A HN 0.904 nan 8.150 nan 0.000 0.465 66 D N -1.205 119.171 120.400 -0.041 0.000 2.363 66 D HA -0.056 4.588 4.640 0.007 0.000 0.226 66 D C 0.592 176.906 176.300 0.024 0.000 1.020 66 D CA 0.605 54.614 54.000 0.014 0.000 0.892 66 D CB -0.441 40.403 40.800 0.074 0.000 0.900 66 D HN 0.516 nan 8.370 nan 0.000 0.531 67 K N -1.618 118.783 120.400 0.001 0.000 3.509 67 K HA -0.135 4.189 4.320 0.007 0.000 0.302 67 K C -0.352 176.278 176.600 0.049 0.000 1.355 67 K CA 0.546 56.850 56.287 0.029 0.000 0.953 67 K CB -1.796 30.736 32.500 0.052 0.000 1.321 67 K HN 0.279 nan 8.250 nan 0.000 0.461 68 L N 1.140 122.389 121.223 0.043 0.000 2.342 68 L HA 0.614 4.958 4.340 0.007 0.000 0.271 68 L C 0.190 177.086 176.870 0.044 0.000 1.008 68 L CA -1.222 53.638 54.840 0.033 0.000 0.818 68 L CB 1.600 43.711 42.059 0.087 0.000 1.296 68 L HN -0.023 nan 8.230 nan 0.000 0.427 69 I N 1.769 122.277 120.570 -0.104 0.000 2.412 69 I HA 0.386 4.560 4.170 0.007 0.000 0.296 69 I C -0.310 175.735 176.117 -0.121 0.000 0.987 69 I CA -0.489 60.734 61.300 -0.128 0.000 1.180 69 I CB 1.654 39.415 38.000 -0.399 0.000 1.340 69 I HN 0.498 nan 8.210 nan 0.000 0.455 70 K N 5.913 126.299 120.400 -0.023 0.000 2.375 70 K HA 0.665 4.989 4.320 0.007 0.000 0.249 70 K C -1.323 175.060 176.600 -0.361 0.000 0.942 70 K CA -0.831 55.302 56.287 -0.256 0.000 0.806 70 K CB 2.622 34.917 32.500 -0.342 0.000 1.227 70 K HN 0.318 nan 8.250 nan 0.000 0.430 71 I N 1.708 121.877 120.570 -0.668 0.000 2.474 71 I HA 0.419 4.593 4.170 0.007 0.000 0.294 71 I C -1.084 174.680 176.117 -0.589 0.000 1.005 71 I CA -0.774 60.260 61.300 -0.443 0.000 1.113 71 I CB 1.031 38.739 38.000 -0.486 0.000 1.289 71 I HN 0.601 nan 8.210 nan 0.000 0.436 72 W N 2.841 124.200 121.300 0.099 0.000 2.950 72 W HA 0.666 5.330 4.660 0.007 0.000 0.340 72 W C 0.468 177.180 176.519 0.322 0.000 1.139 72 W CA -1.010 56.419 57.345 0.140 0.000 1.188 72 W CB 1.359 30.879 29.460 0.100 0.000 1.426 72 W HN 0.639 nan 8.180 nan 0.000 0.531 73 G N 0.619 109.692 108.800 0.455 0.000 2.361 73 G HA2 0.402 4.366 3.960 0.007 0.000 0.260 73 G HA3 0.402 4.366 3.960 0.007 0.000 0.260 73 G C 0.718 175.664 174.900 0.078 0.000 1.261 73 G CA 0.103 45.334 45.100 0.219 0.000 0.897 73 G HN 0.801 nan 8.290 nan 0.000 0.499 74 A N 2.533 125.306 122.820 -0.078 0.000 2.015 74 A HA 0.036 4.360 4.320 0.007 0.000 0.219 74 A C 1.641 179.101 177.584 -0.207 0.000 1.163 74 A CA 1.144 53.121 52.037 -0.100 0.000 0.646 74 A CB -0.194 18.670 19.000 -0.226 0.000 0.806 74 A HN 0.726 nan 8.150 nan 0.000 0.448 75 Y N -0.296 120.027 120.300 0.038 0.000 2.522 75 Y HA 0.089 4.642 4.550 0.006 0.000 0.277 75 Y C 1.477 177.394 175.900 0.029 0.000 1.104 75 Y CA 0.405 58.529 58.100 0.040 0.000 1.260 75 Y CB 0.163 38.611 38.460 -0.020 0.000 1.151 75 Y HN 0.513 nan 8.280 nan 0.000 0.539 76 D N -1.959 118.418 120.400 -0.038 0.000 2.433 76 D HA 0.188 4.832 4.640 0.007 0.000 0.211 76 D C 1.780 177.461 176.300 -1.032 0.000 1.114 76 D CA 0.542 54.333 54.000 -0.348 0.000 0.837 76 D CB -0.059 40.693 40.800 -0.082 0.000 0.984 76 D HN 0.225 nan 8.370 nan 0.000 0.505 77 G N 1.128 109.466 108.800 -0.770 0.000 2.180 77 G HA2 -0.396 3.568 3.960 0.007 0.000 0.263 77 G HA3 -0.396 3.568 3.960 0.007 0.000 0.263 77 G C 0.230 175.071 174.900 -0.098 0.000 0.989 77 G CA 0.556 45.333 45.100 -0.539 0.000 0.692 77 G HN 0.614 nan 8.290 nan 0.000 0.526 78 K N -0.022 120.365 120.400 -0.021 0.000 2.379 78 K HA 0.428 4.752 4.320 0.007 0.000 0.284 78 K C 0.516 177.283 176.600 0.279 0.000 1.044 78 K CA -0.942 55.424 56.287 0.132 0.000 0.974 78 K CB 0.072 32.619 32.500 0.079 0.000 0.962 78 K HN 0.165 nan 8.250 nan 0.000 0.474 79 F N 3.701 123.758 119.950 0.179 0.000 2.607 79 F HA -0.050 4.481 4.527 0.007 0.000 0.374 79 F C 1.024 176.745 175.800 -0.132 0.000 1.104 79 F CA 0.456 58.402 58.000 -0.091 0.000 1.296 79 F CB 0.955 39.815 39.000 -0.233 0.000 1.085 79 F HN 0.786 nan 8.300 nan 0.000 0.584 80 E N 4.054 123.546 120.200 -1.181 0.000 2.192 80 E HA 0.189 4.543 4.350 0.007 0.000 0.196 80 E C -0.782 175.071 176.600 -1.245 0.000 0.922 80 E CA 0.652 56.520 56.400 -0.887 0.000 0.924 80 E CB 0.226 29.582 29.700 -0.573 0.000 0.911 80 E HN 0.651 nan 8.360 nan 0.000 0.478 81 K N -1.746 117.715 120.400 -1.565 0.000 2.607 81 K HA 0.447 4.771 4.320 0.007 0.000 0.287 81 K C -1.445 174.787 176.600 -0.615 0.000 0.996 81 K CA -0.824 54.901 56.287 -0.938 0.000 0.876 81 K CB 1.425 33.610 32.500 -0.526 0.000 1.496 81 K HN -0.114 nan 8.250 nan 0.000 0.415 82 T N 1.815 116.265 114.554 -0.174 0.000 2.824 82 T HA 0.503 4.857 4.350 0.007 0.000 0.280 82 T C -0.371 174.190 174.700 -0.231 0.000 0.995 82 T CA -0.642 61.378 62.100 -0.133 0.000 1.009 82 T CB 0.441 69.296 68.868 -0.023 0.000 0.955 82 T HN 0.395 nan 8.240 nan 0.000 0.452 83 I N 3.391 123.761 120.570 -0.332 0.000 2.362 83 I HA 0.441 4.615 4.170 0.007 0.000 0.289 83 I C 0.318 176.138 176.117 -0.495 0.000 0.994 83 I CA -0.510 60.496 61.300 -0.490 0.000 1.158 83 I CB 1.483 39.017 38.000 -0.778 0.000 1.315 83 I HN 0.661 nan 8.210 nan 0.000 0.451 84 S N 3.277 118.782 115.700 -0.324 0.000 2.599 84 S HA 0.927 5.401 4.470 0.007 0.000 0.294 84 S C 0.127 174.780 174.600 0.088 0.000 1.094 84 S CA 0.050 58.172 58.200 -0.130 0.000 0.931 84 S CB 2.425 65.597 63.200 -0.047 0.000 1.093 84 S HN 0.957 nan 8.310 nan 0.000 0.488 85 G N 0.314 109.227 108.800 0.188 0.000 3.609 85 G HA2 0.026 3.990 3.960 0.007 0.000 0.219 85 G HA3 0.026 3.990 3.960 0.007 0.000 0.219 85 G C -0.248 174.746 174.900 0.156 0.000 0.951 85 G CA -0.626 44.617 45.100 0.239 0.000 0.867 85 G HN 0.837 nan 8.290 nan 0.000 0.478 86 H N 1.043 120.260 119.070 0.244 0.000 2.871 86 H HA 0.393 4.953 4.556 0.007 0.000 0.355 86 H C 1.284 176.660 175.328 0.080 0.000 1.092 86 H CA 0.829 56.964 56.048 0.145 0.000 1.420 86 H CB 1.194 31.040 29.762 0.140 0.000 1.400 86 H HN 0.123 nan 8.280 nan 0.000 0.604 87 K N 1.795 122.322 120.400 0.210 0.000 2.400 87 K HA 0.195 4.519 4.320 0.007 0.000 0.194 87 K C -0.247 176.404 176.600 0.086 0.000 1.033 87 K CA 0.464 56.821 56.287 0.116 0.000 1.021 87 K CB 0.590 33.145 32.500 0.091 0.000 0.808 87 K HN 0.361 nan 8.250 nan 0.000 0.505 88 L N -1.802 119.471 121.223 0.085 0.000 2.510 88 L HA 0.394 4.738 4.340 0.007 0.000 0.252 88 L C 0.270 177.124 176.870 -0.026 0.000 1.091 88 L CA -1.427 53.425 54.840 0.021 0.000 0.888 88 L CB 1.256 43.323 42.059 0.014 0.000 1.507 88 L HN -0.055 nan 8.230 nan 0.000 0.407 89 G N 0.240 108.993 108.800 -0.077 0.000 2.664 89 G HA2 0.435 4.399 3.960 0.007 0.000 0.242 89 G HA3 0.435 4.399 3.960 0.007 0.000 0.242 89 G C -0.657 174.139 174.900 -0.173 0.000 1.225 89 G CA -0.217 44.815 45.100 -0.112 0.000 0.849 89 G HN 0.352 nan 8.290 nan 0.000 0.581 90 I N 0.139 120.603 120.570 -0.177 0.000 2.404 90 I HA 0.184 4.358 4.170 0.007 0.000 0.293 90 I C 0.791 176.793 176.117 -0.190 0.000 0.992 90 I CA -0.428 60.743 61.300 -0.214 0.000 1.149 90 I CB 2.267 40.165 38.000 -0.169 0.000 1.315 90 I HN 0.446 nan 8.210 nan 0.000 0.446 91 S N 2.300 117.876 115.700 -0.207 0.000 2.503 91 S HA 0.120 4.594 4.470 0.007 0.000 0.215 91 S C -0.023 174.473 174.600 -0.173 0.000 1.003 91 S CA 0.238 58.277 58.200 -0.269 0.000 0.910 91 S CB -0.017 62.890 63.200 -0.489 0.000 0.790 91 S HN 0.711 nan 8.310 nan 0.000 0.514 92 D N -0.723 119.626 120.400 -0.085 0.000 2.623 92 D HA 0.539 5.183 4.640 0.007 0.000 0.241 92 D C -1.732 174.578 176.300 0.018 0.000 1.241 92 D CA -0.285 53.734 54.000 0.031 0.000 0.788 92 D CB 2.203 43.070 40.800 0.112 0.000 1.413 92 D HN -0.068 nan 8.370 nan 0.000 0.429 93 V N 0.358 120.290 119.914 0.030 0.000 3.012 93 V HA 0.944 5.068 4.120 0.007 0.000 0.307 93 V C -1.667 174.459 176.094 0.054 0.000 1.166 93 V CA -0.063 62.242 62.300 0.008 0.000 0.974 93 V CB 1.709 33.482 31.823 -0.083 0.000 1.040 93 V HN 0.887 nan 8.190 nan 0.000 0.428 94 A N 4.378 127.251 122.820 0.089 0.000 2.574 94 A HA 0.851 5.175 4.320 0.007 0.000 0.297 94 A C -2.018 175.763 177.584 0.328 0.000 1.062 94 A CA -0.575 51.617 52.037 0.258 0.000 0.686 94 A CB 1.325 20.539 19.000 0.357 0.000 1.285 94 A HN 0.874 nan 8.150 nan 0.000 0.403 95 W N 1.393 122.896 121.300 0.338 0.000 2.512 95 W HA 0.549 5.214 4.660 0.009 0.000 0.335 95 W C 0.985 177.494 176.519 -0.017 0.000 1.088 95 W CA 0.174 57.636 57.345 0.195 0.000 1.236 95 W CB 1.843 31.379 29.460 0.126 0.000 1.307 95 W HN 0.863 nan 8.180 nan 0.000 0.567 96 S N 0.182 115.715 115.700 -0.278 0.000 2.593 96 S HA 0.063 4.537 4.470 0.007 0.000 0.269 96 S C 1.307 175.811 174.600 -0.160 0.000 1.334 96 S CA -0.053 57.694 58.200 -0.755 0.000 1.015 96 S CB 1.279 63.907 63.200 -0.955 0.000 0.912 96 S HN 0.603 nan 8.310 nan 0.000 0.541 97 S N 0.406 116.024 115.700 -0.137 0.000 2.419 97 S HA -0.183 4.291 4.470 0.007 0.000 0.233 97 S C 1.039 175.623 174.600 -0.026 0.000 1.016 97 S CA 1.099 59.279 58.200 -0.033 0.000 0.974 97 S CB -0.906 62.279 63.200 -0.023 0.000 0.786 97 S HN 0.916 nan 8.310 nan 0.000 0.492 98 D N 0.426 120.803 120.400 -0.038 0.000 2.328 98 D HA 0.176 4.820 4.640 0.007 0.000 0.226 98 D C 0.614 176.935 176.300 0.035 0.000 1.066 98 D CA 0.575 54.572 54.000 -0.006 0.000 0.861 98 D CB -0.590 40.206 40.800 -0.008 0.000 0.912 98 D HN 0.300 nan 8.370 nan 0.000 0.521 99 S N -1.066 114.675 115.700 0.067 0.000 3.146 99 S HA -0.297 4.177 4.470 0.007 0.000 0.285 99 S C 0.846 175.627 174.600 0.301 0.000 1.293 99 S CA 1.115 59.420 58.200 0.175 0.000 1.137 99 S CB -2.354 60.856 63.200 0.017 0.000 1.357 99 S HN 0.646 nan 8.310 nan 0.000 0.678 100 N N -0.056 118.744 118.700 0.166 0.000 2.392 100 N HA 0.333 5.077 4.740 0.007 0.000 0.177 100 N C 0.125 175.705 175.510 0.117 0.000 1.066 100 N CA 0.538 53.667 53.050 0.132 0.000 0.895 100 N CB 0.274 38.801 38.487 0.067 0.000 0.988 100 N HN 0.411 nan 8.380 nan 0.000 0.457 101 L N 0.811 122.089 121.223 0.092 0.000 2.354 101 L HA 0.565 4.909 4.340 0.007 0.000 0.264 101 L C -1.009 175.927 176.870 0.109 0.000 1.008 101 L CA -0.810 54.083 54.840 0.088 0.000 0.819 101 L CB 2.339 44.433 42.059 0.059 0.000 1.339 101 L HN -0.112 nan 8.230 nan 0.000 0.420 102 L N 1.751 123.072 121.223 0.164 0.000 2.354 102 L HA 0.692 5.036 4.340 0.007 0.000 0.269 102 L C -0.803 176.310 176.870 0.406 0.000 1.005 102 L CA -0.857 54.073 54.840 0.151 0.000 0.819 102 L CB 2.572 44.536 42.059 -0.159 0.000 1.311 102 L HN 0.276 nan 8.230 nan 0.000 0.423 103 V N 1.706 121.835 119.914 0.357 0.000 2.628 103 V HA 0.757 4.881 4.120 0.007 0.000 0.306 103 V C -0.428 175.772 176.094 0.178 0.000 1.045 103 V CA -0.139 62.260 62.300 0.165 0.000 0.905 103 V CB 2.226 33.930 31.823 -0.200 0.000 0.997 103 V HN 0.880 nan 8.190 nan 0.000 0.436 104 S N 5.178 121.033 115.700 0.259 0.000 2.542 104 S HA 0.921 5.395 4.470 0.007 0.000 0.293 104 S C -0.511 174.177 174.600 0.147 0.000 1.089 104 S CA -0.307 58.042 58.200 0.248 0.000 0.961 104 S CB 1.914 65.399 63.200 0.476 0.000 1.062 104 S HN 1.672 nan 8.310 nan 0.000 0.483 105 A N 1.422 124.251 122.820 0.015 0.000 2.287 105 A HA 0.801 5.125 4.320 0.007 0.000 0.317 105 A C -0.056 177.425 177.584 -0.172 0.000 1.220 105 A CA -0.654 51.360 52.037 -0.039 0.000 0.835 105 A CB 1.020 20.027 19.000 0.011 0.000 1.180 105 A HN 0.980 nan 8.150 nan 0.000 0.500 106 S N 0.964 116.527 115.700 -0.228 0.000 2.600 106 S HA 0.428 4.902 4.470 0.007 0.000 0.300 106 S C 0.131 174.681 174.600 -0.083 0.000 1.087 106 S CA -0.537 57.473 58.200 -0.316 0.000 0.965 106 S CB 1.199 63.956 63.200 -0.737 0.000 1.089 106 S HN 0.583 nan 8.310 nan 0.000 0.496 107 D N 1.560 121.908 120.400 -0.086 0.000 2.311 107 D HA -0.078 4.566 4.640 0.007 0.000 0.212 107 D C 1.050 177.454 176.300 0.173 0.000 0.972 107 D CA 1.113 55.137 54.000 0.040 0.000 0.887 107 D CB -0.188 40.502 40.800 -0.184 0.000 0.915 107 D HN 0.770 nan 8.370 nan 0.000 0.497 108 D N 0.209 120.662 120.400 0.088 0.000 2.352 108 D HA -0.092 4.553 4.640 0.007 0.000 0.232 108 D C 0.311 176.686 176.300 0.124 0.000 1.055 108 D CA 0.104 54.175 54.000 0.117 0.000 0.891 108 D CB -0.225 40.656 40.800 0.135 0.000 0.897 108 D HN 0.089 nan 8.370 nan 0.000 0.529 109 K N -1.720 118.759 120.400 0.133 0.000 3.512 109 K HA -0.162 4.162 4.320 0.007 0.000 0.309 109 K C 0.021 176.717 176.600 0.160 0.000 1.350 109 K CA 1.296 57.668 56.287 0.142 0.000 0.960 109 K CB -2.688 29.883 32.500 0.118 0.000 1.290 109 K HN 0.564 nan 8.250 nan 0.000 0.454 110 T N -1.364 113.269 114.554 0.131 0.000 2.924 110 T HA 0.740 5.094 4.350 0.007 0.000 0.291 110 T C -0.181 174.573 174.700 0.091 0.000 1.045 110 T CA -1.164 60.990 62.100 0.091 0.000 1.015 110 T CB 1.958 70.866 68.868 0.067 0.000 1.103 110 T HN 0.078 nan 8.240 nan 0.000 0.496 111 L N 0.991 122.169 121.223 -0.074 0.000 2.334 111 L HA 0.682 5.026 4.340 0.007 0.000 0.272 111 L C 0.263 177.040 176.870 -0.154 0.000 1.020 111 L CA -0.719 54.076 54.840 -0.076 0.000 0.812 111 L CB 1.419 43.305 42.059 -0.288 0.000 1.264 111 L HN 0.665 nan 8.230 nan 0.000 0.439 112 K N 2.017 122.348 120.400 -0.116 0.000 2.378 112 K HA 0.650 4.974 4.320 0.007 0.000 0.252 112 K C -1.296 174.969 176.600 -0.558 0.000 0.931 112 K CA -0.501 55.473 56.287 -0.523 0.000 0.794 112 K CB 2.251 34.165 32.500 -0.977 0.000 1.181 112 K HN 0.411 nan 8.250 nan 0.000 0.425 113 I N 2.320 122.537 120.570 -0.589 0.000 2.336 113 I HA 0.341 4.515 4.170 0.007 0.000 0.292 113 I C -0.928 174.911 176.117 -0.463 0.000 0.991 113 I CA -0.667 60.437 61.300 -0.327 0.000 1.227 113 I CB 0.717 38.635 38.000 -0.137 0.000 1.366 113 I HN 0.403 nan 8.210 nan 0.000 0.466 114 W N 4.349 125.636 121.300 -0.022 0.000 2.666 114 W HA 0.309 4.973 4.660 0.007 0.000 0.334 114 W C -0.004 176.490 176.519 -0.042 0.000 1.051 114 W CA -0.649 56.661 57.345 -0.059 0.000 1.224 114 W CB 0.855 30.254 29.460 -0.102 0.000 1.405 114 W HN 0.351 nan 8.180 nan 0.000 0.513 115 D N 2.159 122.667 120.400 0.180 0.000 2.352 115 D HA 0.047 4.691 4.640 0.007 0.000 0.245 115 D C 1.021 177.365 176.300 0.073 0.000 1.224 115 D CA 0.182 54.242 54.000 0.100 0.000 0.879 115 D CB 1.668 42.504 40.800 0.059 0.000 1.057 115 D HN 0.235 nan 8.370 nan 0.000 0.491 116 V N 3.794 123.731 119.914 0.038 0.000 2.282 116 V HA -0.254 3.871 4.120 0.007 0.000 0.249 116 V C 2.543 178.583 176.094 -0.091 0.000 1.057 116 V CA 1.909 64.179 62.300 -0.050 0.000 1.032 116 V CB -0.563 31.273 31.823 0.023 0.000 0.645 116 V HN 0.577 nan 8.190 nan 0.000 0.447 117 S N 0.197 115.875 115.700 -0.037 0.000 2.356 117 S HA -0.181 4.293 4.470 0.007 0.000 0.223 117 S C 2.154 176.720 174.600 -0.057 0.000 1.032 117 S CA 2.142 60.314 58.200 -0.046 0.000 1.005 117 S CB -0.261 62.938 63.200 -0.002 0.000 0.867 117 S HN 0.824 nan 8.310 nan 0.000 0.449 118 S N -0.892 114.791 115.700 -0.028 0.000 2.503 118 S HA 0.369 4.843 4.470 0.007 0.000 0.215 118 S C 1.607 176.193 174.600 -0.023 0.000 1.003 118 S CA 0.932 59.120 58.200 -0.022 0.000 0.910 118 S CB -0.036 63.165 63.200 0.002 0.000 0.790 118 S HN 1.183 nan 8.310 nan 0.000 0.514 119 G N 1.694 110.482 108.800 -0.020 0.000 2.162 119 G HA2 -0.335 3.629 3.960 0.007 0.000 0.260 119 G HA3 -0.335 3.629 3.960 0.007 0.000 0.260 119 G C -0.030 174.960 174.900 0.152 0.000 0.976 119 G CA 0.569 45.662 45.100 -0.012 0.000 0.655 119 G HN 0.827 nan 8.290 nan 0.000 0.533 120 K N 0.199 120.686 120.400 0.145 0.000 2.218 120 K HA 0.443 4.767 4.320 0.007 0.000 0.276 120 K C 0.686 177.396 176.600 0.183 0.000 1.022 120 K CA -0.303 56.074 56.287 0.151 0.000 0.946 120 K CB 0.587 33.118 32.500 0.052 0.000 1.000 120 K HN 0.290 nan 8.250 nan 0.000 0.468 121 C N 6.673 125.989 119.300 0.028 0.000 2.624 121 C HA 0.175 4.639 4.460 0.007 0.000 0.397 121 C C 1.674 176.500 174.990 -0.274 0.000 1.331 121 C CA -0.566 58.192 59.018 -0.433 0.000 1.716 121 C CB -1.574 25.765 27.740 -0.669 0.000 2.452 121 C HN 0.961 nan 8.230 nan 0.000 0.586 122 L N 3.825 124.887 121.223 -0.269 0.000 2.127 122 L HA 0.175 4.519 4.340 0.007 0.000 0.203 122 L C 1.078 177.834 176.870 -0.190 0.000 1.080 122 L CA 1.164 55.906 54.840 -0.164 0.000 0.768 122 L CB -0.343 41.660 42.059 -0.094 0.000 0.924 122 L HN 0.639 nan 8.230 nan 0.000 0.444 123 K N -1.204 119.030 120.400 -0.276 0.000 2.546 123 K HA 0.388 4.712 4.320 0.007 0.000 0.264 123 K C -1.230 175.166 176.600 -0.340 0.000 0.937 123 K CA -0.444 55.698 56.287 -0.242 0.000 0.833 123 K CB 2.513 34.911 32.500 -0.169 0.000 1.378 123 K HN -0.298 nan 8.250 nan 0.000 0.432 124 T N 2.332 116.721 114.554 -0.275 0.000 2.792 124 T HA 0.427 4.781 4.350 0.007 0.000 0.280 124 T C -0.635 173.915 174.700 -0.251 0.000 0.990 124 T CA -0.690 61.238 62.100 -0.287 0.000 0.960 124 T CB 0.412 69.142 68.868 -0.229 0.000 0.939 124 T HN 0.237 nan 8.240 nan 0.000 0.439 125 L N 4.210 125.207 121.223 -0.376 0.000 2.262 125 L HA 0.520 4.864 4.340 0.007 0.000 0.288 125 L C 0.192 176.821 176.870 -0.402 0.000 1.035 125 L CA -0.650 53.834 54.840 -0.593 0.000 0.820 125 L CB 0.691 41.927 42.059 -1.371 0.000 1.204 125 L HN 0.412 nan 8.230 nan 0.000 0.424 126 K N 1.866 122.256 120.400 -0.018 0.000 2.259 126 K HA 0.776 5.100 4.320 0.007 0.000 0.252 126 K C 0.448 177.248 176.600 0.334 0.000 0.936 126 K CA -0.398 55.970 56.287 0.135 0.000 0.810 126 K CB 2.467 35.011 32.500 0.073 0.000 1.143 126 K HN 0.700 nan 8.250 nan 0.000 0.427 127 G N 0.684 109.641 108.800 0.263 0.000 3.819 127 G HA2 -0.119 3.845 3.960 0.007 0.000 0.210 127 G HA3 -0.119 3.845 3.960 0.007 0.000 0.210 127 G C -0.349 174.601 174.900 0.084 0.000 1.018 127 G CA -0.533 44.655 45.100 0.146 0.000 0.882 127 G HN 0.548 nan 8.290 nan 0.000 0.377 128 H N 1.748 120.954 119.070 0.226 0.000 2.871 128 H HA 0.355 4.915 4.556 0.007 0.000 0.355 128 H C 1.513 176.889 175.328 0.080 0.000 1.092 128 H CA 1.225 57.359 56.048 0.143 0.000 1.420 128 H CB 1.611 31.480 29.762 0.179 0.000 1.400 128 H HN 0.375 nan 8.280 nan 0.000 0.604 129 S N 1.510 117.323 115.700 0.189 0.000 2.557 129 S HA 0.083 4.557 4.470 0.007 0.000 0.223 129 S C 0.648 175.259 174.600 0.018 0.000 0.969 129 S CA -0.414 57.834 58.200 0.081 0.000 0.927 129 S CB 0.369 63.598 63.200 0.048 0.000 0.806 129 S HN 0.572 nan 8.310 nan 0.000 0.489 130 N N -0.268 118.441 118.700 0.016 0.000 3.243 130 N HA 0.335 5.079 4.740 0.007 0.000 0.280 130 N C -1.864 173.594 175.510 -0.087 0.000 1.545 130 N CA -0.870 52.088 53.050 -0.153 0.000 0.854 130 N CB 0.281 38.663 38.487 -0.175 0.000 1.612 130 N HN 0.028 nan 8.380 nan 0.000 0.577 131 Y N 0.142 120.441 120.300 -0.002 0.000 2.811 131 Y HA 0.070 4.624 4.550 0.007 0.000 0.334 131 Y C 0.667 176.567 175.900 -0.001 0.000 1.247 131 Y CA -0.255 57.806 58.100 -0.064 0.000 1.526 131 Y CB -0.213 38.078 38.460 -0.282 0.000 1.284 131 Y HN -0.003 nan 8.280 nan 0.000 0.586 132 V N 5.337 125.332 119.914 0.134 0.000 2.461 132 V HA 0.038 4.162 4.120 0.007 0.000 0.275 132 V C 0.434 176.624 176.094 0.160 0.000 1.047 132 V CA -0.233 62.098 62.300 0.051 0.000 0.955 132 V CB 0.543 32.389 31.823 0.039 0.000 0.988 132 V HN 0.886 nan 8.190 nan 0.000 0.471 133 F N 3.874 123.844 119.950 0.032 0.000 2.653 133 F HA 0.297 4.828 4.527 0.007 0.000 0.288 133 F C 0.881 176.726 175.800 0.074 0.000 1.121 133 F CA 0.054 58.100 58.000 0.077 0.000 1.384 133 F CB 0.752 39.854 39.000 0.170 0.000 1.115 133 F HN 0.641 nan 8.300 nan 0.000 0.599 134 C N -0.382 119.034 119.300 0.193 0.000 3.082 134 C HA 0.757 5.221 4.460 0.007 0.000 0.324 134 C C -0.668 174.418 174.990 0.160 0.000 1.210 134 C CA -1.461 57.659 59.018 0.170 0.000 1.366 134 C CB 0.710 28.583 27.740 0.221 0.000 1.756 134 C HN 0.479 nan 8.230 nan 0.000 0.485 135 C N 1.595 121.002 119.300 0.177 0.000 3.285 135 C HA 0.940 5.404 4.460 0.007 0.000 0.325 135 C C -1.403 173.714 174.990 0.211 0.000 1.304 135 C CA -0.296 58.815 59.018 0.155 0.000 1.319 135 C CB 1.407 29.196 27.740 0.082 0.000 1.640 135 C HN 1.156 nan 8.230 nan 0.000 0.477 136 N N -0.302 118.526 118.700 0.213 0.000 2.745 136 N HA 0.558 5.302 4.740 0.007 0.000 0.256 136 N C -1.853 173.868 175.510 0.352 0.000 1.268 136 N CA -0.319 52.939 53.050 0.346 0.000 0.887 136 N CB 1.654 40.422 38.487 0.468 0.000 1.575 136 N HN 0.739 nan 8.380 nan 0.000 0.496 137 F N 1.193 121.357 119.950 0.356 0.000 2.377 137 F HA 0.313 4.844 4.527 0.007 0.000 0.328 137 F C 1.357 177.241 175.800 0.140 0.000 1.094 137 F CA -0.540 57.606 58.000 0.244 0.000 1.093 137 F CB 0.753 39.850 39.000 0.162 0.000 1.214 137 F HN 0.420 nan 8.300 nan 0.000 0.518 138 N N 2.179 120.794 118.700 -0.141 0.000 2.424 138 N HA 0.189 4.933 4.740 0.007 0.000 0.257 138 N C -2.400 173.019 175.510 -0.152 0.000 1.250 138 N CA -1.893 50.764 53.050 -0.655 0.000 0.946 138 N CB -0.023 37.688 38.487 -1.294 0.000 1.175 138 N HN 0.143 nan 8.380 nan 0.000 0.477 139 P HA -0.153 nan 4.420 nan 0.000 0.216 139 P C 0.872 178.144 177.300 -0.047 0.000 1.153 139 P CA 1.866 64.939 63.100 -0.045 0.000 0.858 139 P CB 0.137 31.808 31.700 -0.048 0.000 0.789 140 Q N -1.196 118.556 119.800 -0.078 0.000 2.364 140 Q HA 0.003 4.347 4.340 0.007 0.000 0.207 140 Q C 0.950 176.936 176.000 -0.023 0.000 0.970 140 Q CA 0.945 56.718 55.803 -0.050 0.000 0.888 140 Q CB -0.759 27.944 28.738 -0.059 0.000 0.951 140 Q HN 0.022 nan 8.270 nan 0.000 0.469 141 S N 0.691 116.391 115.700 -0.000 0.000 3.587 141 S HA -0.169 4.305 4.470 0.007 0.000 0.337 141 S C 0.461 175.156 174.600 0.159 0.000 1.119 141 S CA 0.875 59.132 58.200 0.095 0.000 0.976 141 S CB -1.597 61.537 63.200 -0.110 0.000 0.922 141 S HN 0.777 nan 8.310 nan 0.000 0.503 142 N N 0.303 119.061 118.700 0.098 0.000 2.254 142 N HA 0.293 5.037 4.740 0.007 0.000 0.190 142 N C 0.075 175.655 175.510 0.117 0.000 1.107 142 N CA 0.079 53.190 53.050 0.101 0.000 0.869 142 N CB 0.184 38.700 38.487 0.047 0.000 0.983 142 N HN 0.542 nan 8.380 nan 0.000 0.487 143 L N 0.268 121.554 121.223 0.106 0.000 2.354 143 L HA 0.594 4.938 4.340 0.007 0.000 0.264 143 L C -0.764 176.210 176.870 0.174 0.000 1.008 143 L CA -1.020 53.900 54.840 0.133 0.000 0.819 143 L CB 2.419 44.539 42.059 0.103 0.000 1.339 143 L HN -0.132 nan 8.230 nan 0.000 0.420 144 I N 1.445 122.147 120.570 0.220 0.000 2.569 144 I HA 0.474 4.648 4.170 0.007 0.000 0.296 144 I C -0.728 175.642 176.117 0.421 0.000 1.028 144 I CA -0.798 60.606 61.300 0.174 0.000 1.082 144 I CB 2.563 40.473 38.000 -0.149 0.000 1.264 144 I HN 0.202 nan 8.210 nan 0.000 0.429 145 V N 5.495 125.644 119.914 0.392 0.000 2.581 145 V HA 0.772 4.896 4.120 0.007 0.000 0.303 145 V C -0.362 175.864 176.094 0.221 0.000 1.041 145 V CA -0.014 62.408 62.300 0.204 0.000 0.907 145 V CB 2.017 33.706 31.823 -0.222 0.000 0.994 145 V HN 0.868 nan 8.190 nan 0.000 0.442 146 S N 4.144 120.015 115.700 0.284 0.000 2.549 146 S HA 0.920 5.394 4.470 0.007 0.000 0.280 146 S C -0.388 174.354 174.600 0.237 0.000 1.109 146 S CA -0.195 58.198 58.200 0.321 0.000 0.905 146 S CB 1.795 65.347 63.200 0.586 0.000 1.081 146 S HN 1.405 nan 8.310 nan 0.000 0.477 147 G N 0.008 108.889 108.800 0.135 0.000 2.482 147 G HA2 0.687 4.651 3.960 0.007 0.000 0.317 147 G HA3 0.687 4.651 3.960 0.007 0.000 0.317 147 G C -1.031 173.839 174.900 -0.050 0.000 1.241 147 G CA -0.689 44.439 45.100 0.047 0.000 0.967 147 G HN 1.040 nan 8.290 nan 0.000 0.482 148 S N 0.055 115.677 115.700 -0.130 0.000 2.627 148 S HA 0.534 5.008 4.470 0.007 0.000 0.283 148 S C 0.108 174.714 174.600 0.010 0.000 1.127 148 S CA -0.580 57.539 58.200 -0.135 0.000 0.863 148 S CB 1.088 63.936 63.200 -0.588 0.000 1.121 148 S HN 0.328 nan 8.310 nan 0.000 0.479 149 F N 1.968 121.841 119.950 -0.129 0.000 2.494 149 F HA 0.023 4.554 4.527 0.006 0.000 0.298 149 F C 1.931 177.662 175.800 -0.115 0.000 1.106 149 F CA 1.323 59.242 58.000 -0.134 0.000 1.452 149 F CB -0.186 38.773 39.000 -0.068 0.000 1.085 149 F HN 0.754 nan 8.300 nan 0.000 0.569 150 D N -0.516 119.916 120.400 0.054 0.000 2.363 150 D HA -0.131 4.513 4.640 0.007 0.000 0.226 150 D C 0.547 176.857 176.300 0.017 0.000 1.020 150 D CA 0.641 54.664 54.000 0.038 0.000 0.892 150 D CB -0.617 40.236 40.800 0.089 0.000 0.900 150 D HN 0.486 nan 8.370 nan 0.000 0.531 151 E N -1.615 118.572 120.200 -0.022 0.000 4.047 151 E HA -0.177 4.177 4.350 0.007 0.000 0.340 151 E C -0.384 176.232 176.600 0.025 0.000 0.720 151 E CA 0.855 57.244 56.400 -0.017 0.000 1.320 151 E CB -1.994 27.700 29.700 -0.010 0.000 1.685 151 E HN 0.515 nan 8.360 nan 0.000 0.416 152 S N -0.370 115.355 115.700 0.042 0.000 2.621 152 S HA 0.715 5.189 4.470 0.007 0.000 0.302 152 S C -0.042 174.590 174.600 0.053 0.000 1.093 152 S CA -0.753 57.464 58.200 0.029 0.000 1.017 152 S CB 2.659 65.883 63.200 0.040 0.000 1.077 152 S HN 0.061 nan 8.310 nan 0.000 0.517 153 V N 2.142 122.007 119.914 -0.082 0.000 2.459 153 V HA 0.563 4.687 4.120 0.007 0.000 0.295 153 V C 0.045 176.043 176.094 -0.160 0.000 1.029 153 V CA -0.681 61.550 62.300 -0.115 0.000 0.874 153 V CB 1.390 32.997 31.823 -0.360 0.000 0.985 153 V HN 0.894 nan 8.190 nan 0.000 0.438 154 R N 4.152 124.616 120.500 -0.060 0.000 2.711 154 R HA 0.743 5.087 4.340 0.007 0.000 0.284 154 R C -1.285 174.829 176.300 -0.310 0.000 0.968 154 R CA -0.744 55.157 56.100 -0.332 0.000 0.924 154 R CB 2.414 32.331 30.300 -0.639 0.000 1.162 154 R HN 0.578 nan 8.270 nan 0.000 0.465 155 I N 1.690 121.979 120.570 -0.468 0.000 2.436 155 I HA 0.378 4.552 4.170 0.007 0.000 0.289 155 I C -1.119 174.812 176.117 -0.310 0.000 1.010 155 I CA -0.606 60.571 61.300 -0.206 0.000 1.098 155 I CB 1.338 39.291 38.000 -0.079 0.000 1.266 155 I HN 0.385 nan 8.210 nan 0.000 0.434 156 W N 3.789 125.098 121.300 0.014 0.000 2.736 156 W HA 0.382 5.046 4.660 0.006 0.000 0.335 156 W C -0.333 176.192 176.519 0.011 0.000 1.059 156 W CA -0.634 56.706 57.345 -0.008 0.000 1.226 156 W CB 0.903 30.345 29.460 -0.030 0.000 1.416 156 W HN 0.337 nan 8.180 nan 0.000 0.505 157 D N 1.091 121.627 120.400 0.228 0.000 2.343 157 D HA 0.156 4.800 4.640 0.007 0.000 0.255 157 D C 0.777 177.166 176.300 0.149 0.000 1.187 157 D CA 0.034 54.123 54.000 0.149 0.000 0.875 157 D CB 1.601 42.459 40.800 0.096 0.000 1.136 157 D HN 0.184 nan 8.370 nan 0.000 0.469 158 V N 4.808 124.806 119.914 0.139 0.000 2.343 158 V HA -0.210 3.914 4.120 0.007 0.000 0.247 158 V C 2.387 178.537 176.094 0.094 0.000 1.051 158 V CA 1.678 64.060 62.300 0.135 0.000 1.036 158 V CB -0.558 31.398 31.823 0.222 0.000 0.654 158 V HN 0.681 nan 8.190 nan 0.000 0.451 159 K N 0.329 120.777 120.400 0.081 0.000 2.057 159 K HA -0.201 4.123 4.320 0.007 0.000 0.207 159 K C 2.066 178.691 176.600 0.040 0.000 1.049 159 K CA 2.088 58.407 56.287 0.054 0.000 0.931 159 K CB -0.160 32.367 32.500 0.045 0.000 0.714 159 K HN 0.680 nan 8.250 nan 0.000 0.440 160 T N -4.386 110.197 114.554 0.049 0.000 3.022 160 T HA 0.217 4.571 4.350 0.007 0.000 0.250 160 T C 1.278 176.006 174.700 0.045 0.000 1.060 160 T CA 0.494 62.618 62.100 0.039 0.000 1.013 160 T CB 0.593 69.486 68.868 0.040 0.000 0.982 160 T HN 0.366 nan 8.240 nan 0.000 0.508 161 G N 1.857 110.696 108.800 0.065 0.000 2.168 161 G HA2 -0.328 3.637 3.960 0.007 0.000 0.263 161 G HA3 -0.328 3.637 3.960 0.007 0.000 0.263 161 G C -0.016 175.003 174.900 0.199 0.000 0.977 161 G CA 0.596 45.743 45.100 0.078 0.000 0.659 161 G HN 0.894 nan 8.290 nan 0.000 0.533 162 K N 0.033 120.537 120.400 0.174 0.000 2.270 162 K HA 0.447 4.771 4.320 0.007 0.000 0.276 162 K C 0.654 177.363 176.600 0.181 0.000 1.023 162 K CA -0.381 56.002 56.287 0.160 0.000 0.955 162 K CB 0.542 33.080 32.500 0.064 0.000 0.975 162 K HN 0.242 nan 8.250 nan 0.000 0.471 163 C N 6.643 125.953 119.300 0.017 0.000 2.555 163 C HA 0.189 4.653 4.460 0.007 0.000 0.385 163 C C 1.627 176.444 174.990 -0.288 0.000 1.296 163 C CA -0.566 58.183 59.018 -0.448 0.000 1.757 163 C CB -1.561 25.687 27.740 -0.819 0.000 2.445 163 C HN 0.951 nan 8.230 nan 0.000 0.571 164 L N 4.009 125.077 121.223 -0.258 0.000 2.127 164 L HA 0.163 4.507 4.340 0.007 0.000 0.203 164 L C 1.065 177.820 176.870 -0.191 0.000 1.080 164 L CA 1.137 55.882 54.840 -0.159 0.000 0.768 164 L CB -0.364 41.645 42.059 -0.083 0.000 0.924 164 L HN 0.621 nan 8.230 nan 0.000 0.444 165 K N -0.481 119.755 120.400 -0.273 0.000 2.501 165 K HA 0.403 4.727 4.320 0.007 0.000 0.252 165 K C -1.196 175.197 176.600 -0.345 0.000 0.934 165 K CA -0.399 55.738 56.287 -0.249 0.000 0.797 165 K CB 2.482 34.870 32.500 -0.188 0.000 1.270 165 K HN -0.267 nan 8.250 nan 0.000 0.431 166 T N 3.073 117.453 114.554 -0.290 0.000 2.772 166 T HA 0.398 4.752 4.350 0.007 0.000 0.288 166 T C -0.293 174.261 174.700 -0.243 0.000 0.994 166 T CA -0.669 61.256 62.100 -0.291 0.000 0.951 166 T CB 0.370 69.087 68.868 -0.252 0.000 0.933 166 T HN 0.252 nan 8.240 nan 0.000 0.447 167 L N 5.717 126.759 121.223 -0.302 0.000 2.272 167 L HA 0.397 4.741 4.340 0.007 0.000 0.289 167 L C -1.926 174.788 176.870 -0.260 0.000 1.032 167 L CA -2.373 52.251 54.840 -0.360 0.000 0.810 167 L CB 1.164 42.771 42.059 -0.752 0.000 1.205 167 L HN 0.348 nan 8.230 nan 0.000 0.422 168 P HA 0.116 nan 4.420 nan 0.000 0.237 168 P C 0.405 177.682 177.300 -0.039 0.000 1.788 168 P CA -0.121 62.937 63.100 -0.071 0.000 1.061 168 P CB 0.883 32.564 31.700 -0.032 0.000 1.967 169 A N 1.853 124.613 122.820 -0.101 0.000 1.930 169 A HA 0.008 4.332 4.320 0.007 0.000 0.215 169 A C 0.899 178.309 177.584 -0.289 0.000 1.176 169 A CA 1.147 53.123 52.037 -0.101 0.000 0.632 169 A CB -0.376 18.496 19.000 -0.213 0.000 0.819 169 A HN 0.433 nan 8.150 nan 0.000 0.445 170 H N -2.264 116.841 119.070 0.059 0.000 2.960 170 H HA 0.374 4.934 4.556 0.007 0.000 0.338 170 H C -0.296 175.022 175.328 -0.016 0.000 1.261 170 H CA 0.140 56.199 56.048 0.018 0.000 1.136 170 H CB 1.384 31.131 29.762 -0.025 0.000 1.875 170 H HN 0.221 nan 8.280 nan 0.000 0.550 171 S N 0.054 115.824 115.700 0.116 0.000 2.601 171 S HA 0.295 4.769 4.470 0.007 0.000 0.244 171 S C -0.213 174.389 174.600 0.004 0.000 1.001 171 S CA -0.367 57.856 58.200 0.039 0.000 0.984 171 S CB 0.281 63.497 63.200 0.025 0.000 0.842 171 S HN 0.468 nan 8.310 nan 0.000 0.474 172 D N 0.624 121.010 120.400 -0.023 0.000 2.692 172 D HA 0.381 5.025 4.640 0.007 0.000 0.290 172 D C -3.258 172.888 176.300 -0.255 0.000 1.281 172 D CA -1.439 52.498 54.000 -0.105 0.000 0.804 172 D CB 1.499 42.268 40.800 -0.051 0.000 1.331 172 D HN -0.137 nan 8.370 nan 0.000 0.432 173 P HA -0.024 nan 4.420 nan 0.000 0.263 173 P C -0.319 176.521 177.300 -0.767 0.000 1.175 173 P CA 0.071 62.657 63.100 -0.856 0.000 0.761 173 P CB 0.456 31.094 31.700 -1.771 0.000 0.794 174 V N 3.462 123.053 119.914 -0.538 0.000 2.408 174 V HA 0.034 4.158 4.120 0.007 0.000 0.267 174 V C 1.510 177.348 176.094 -0.426 0.000 1.047 174 V CA 0.652 62.702 62.300 -0.416 0.000 0.937 174 V CB 0.448 32.179 31.823 -0.153 0.000 0.999 174 V HN 0.681 nan 8.190 nan 0.000 0.472 175 S N 3.356 118.780 115.700 -0.460 0.000 2.478 175 S HA 0.456 4.931 4.470 0.007 0.000 0.222 175 S C 0.665 175.309 174.600 0.073 0.000 1.008 175 S CA 0.381 58.402 58.200 -0.298 0.000 0.928 175 S CB 0.345 63.342 63.200 -0.338 0.000 0.781 175 S HN 1.156 nan 8.310 nan 0.000 0.518 176 A N 0.691 123.480 122.820 -0.051 0.000 2.604 176 A HA 0.694 5.018 4.320 0.007 0.000 0.295 176 A C -1.072 176.480 177.584 -0.053 0.000 1.067 176 A CA -0.496 51.509 52.037 -0.052 0.000 0.683 176 A CB 1.538 20.349 19.000 -0.315 0.000 1.281 176 A HN 1.082 nan 8.150 nan 0.000 0.407 177 V N -0.502 119.420 119.914 0.013 0.000 2.808 177 V HA 0.907 5.031 4.120 0.007 0.000 0.308 177 V C -1.005 175.164 176.094 0.124 0.000 1.099 177 V CA -0.548 61.763 62.300 0.020 0.000 0.920 177 V CB 1.448 33.270 31.823 -0.001 0.000 1.014 177 V HN 1.496 nan 8.190 nan 0.000 0.425 178 H N 2.916 121.969 119.070 -0.029 0.000 3.029 178 H HA 0.728 5.287 4.556 0.006 0.000 0.358 178 H C -1.930 173.520 175.328 0.204 0.000 1.129 178 H CA -0.937 55.190 56.048 0.132 0.000 1.230 178 H CB 1.826 31.683 29.762 0.158 0.000 1.827 178 H HN 0.667 nan 8.280 nan 0.000 0.530 179 F N 3.248 123.131 119.950 -0.112 0.000 2.379 179 F HA 0.216 4.747 4.527 0.006 0.000 0.332 179 F C 1.194 176.790 175.800 -0.340 0.000 1.096 179 F CA -0.437 57.507 58.000 -0.094 0.000 1.105 179 F CB 0.710 39.675 39.000 -0.058 0.000 1.189 179 F HN 0.669 nan 8.300 nan 0.000 0.515 180 N N 1.969 120.486 118.700 -0.306 0.000 2.285 180 N HA 0.055 4.799 4.740 0.007 0.000 0.262 180 N C 1.032 176.392 175.510 -0.250 0.000 1.299 180 N CA -0.348 52.277 53.050 -0.709 0.000 0.930 180 N CB 0.156 37.850 38.487 -1.322 0.000 1.157 180 N HN 0.676 nan 8.380 nan 0.000 0.532 181 R N -1.049 119.326 120.500 -0.207 0.000 2.159 181 R HA -0.160 4.184 4.340 0.007 0.000 0.237 181 R C 0.116 176.375 176.300 -0.068 0.000 1.131 181 R CA 2.048 58.099 56.100 -0.082 0.000 0.982 181 R CB -0.194 30.067 30.300 -0.065 0.000 0.868 181 R HN 0.818 nan 8.270 nan 0.000 0.453 182 D N -2.567 117.779 120.400 -0.089 0.000 2.469 182 D HA 0.098 4.742 4.640 0.007 0.000 0.215 182 D C 0.878 177.135 176.300 -0.072 0.000 1.154 182 D CA 0.573 54.533 54.000 -0.067 0.000 0.832 182 D CB 0.542 41.312 40.800 -0.051 0.000 1.008 182 D HN 0.257 nan 8.370 nan 0.000 0.506 183 G N 0.911 109.670 108.800 -0.068 0.000 2.184 183 G HA2 -0.391 3.573 3.960 0.007 0.000 0.264 183 G HA3 -0.391 3.573 3.960 0.007 0.000 0.264 183 G C 1.206 176.166 174.900 0.100 0.000 0.975 183 G CA 1.018 46.087 45.100 -0.052 0.000 0.642 183 G HN 0.706 nan 8.290 nan 0.000 0.536 184 S N -0.955 114.772 115.700 0.046 0.000 2.453 184 S HA 0.439 4.913 4.470 0.007 0.000 0.231 184 S C 0.970 175.636 174.600 0.110 0.000 1.005 184 S CA 0.936 59.176 58.200 0.066 0.000 0.949 184 S CB 0.158 63.369 63.200 0.019 0.000 0.774 184 S HN 0.673 nan 8.310 nan 0.000 0.510 185 L N 0.624 121.902 121.223 0.092 0.000 2.354 185 L HA 0.658 5.002 4.340 0.007 0.000 0.264 185 L C -0.875 176.124 176.870 0.215 0.000 1.008 185 L CA -1.000 53.918 54.840 0.129 0.000 0.819 185 L CB 2.004 44.088 42.059 0.043 0.000 1.339 185 L HN 0.096 nan 8.230 nan 0.000 0.420 186 I N 1.666 122.381 120.570 0.240 0.000 2.474 186 I HA 0.440 4.614 4.170 0.007 0.000 0.294 186 I C -0.635 175.666 176.117 0.307 0.000 1.005 186 I CA -0.809 60.583 61.300 0.154 0.000 1.113 186 I CB 2.442 40.377 38.000 -0.108 0.000 1.289 186 I HN 0.206 nan 8.210 nan 0.000 0.436 187 V N 5.945 125.947 119.914 0.148 0.000 2.483 187 V HA 0.674 4.798 4.120 0.007 0.000 0.295 187 V C -0.126 175.970 176.094 0.004 0.000 1.035 187 V CA -0.033 62.196 62.300 -0.118 0.000 0.896 187 V CB 1.915 33.293 31.823 -0.742 0.000 0.986 187 V HN 0.872 nan 8.190 nan 0.000 0.447 188 S N 4.560 120.342 115.700 0.136 0.000 2.566 188 S HA 0.894 5.368 4.470 0.007 0.000 0.298 188 S C -0.490 174.138 174.600 0.047 0.000 1.083 188 S CA -0.275 58.020 58.200 0.158 0.000 0.978 188 S CB 1.931 65.390 63.200 0.432 0.000 1.073 188 S HN 1.333 nan 8.310 nan 0.000 0.491 189 S N 0.417 116.032 115.700 -0.141 0.000 2.570 189 S HA 0.872 5.346 4.470 0.007 0.000 0.286 189 S C -0.635 173.647 174.600 -0.531 0.000 1.099 189 S CA -0.705 57.329 58.200 -0.277 0.000 0.913 189 S CB 1.538 64.605 63.200 -0.222 0.000 1.085 189 S HN 1.248 nan 8.310 nan 0.000 0.480 190 S N -0.124 115.244 115.700 -0.552 0.000 2.579 190 S HA 0.511 4.985 4.470 0.007 0.000 0.272 190 S C -0.479 173.980 174.600 -0.235 0.000 1.141 190 S CA -0.598 57.252 58.200 -0.584 0.000 0.843 190 S CB 0.586 63.235 63.200 -0.918 0.000 1.122 190 S HN 0.628 nan 8.310 nan 0.000 0.468 191 Y N 1.960 122.073 120.300 -0.312 0.000 2.556 191 Y HA -0.058 4.496 4.550 0.006 0.000 0.290 191 Y C 2.051 177.851 175.900 -0.166 0.000 1.149 191 Y CA 1.450 59.412 58.100 -0.231 0.000 1.329 191 Y CB -0.792 37.505 38.460 -0.271 0.000 0.975 191 Y HN 0.802 nan 8.280 nan 0.000 0.561 192 D N -1.629 118.767 120.400 -0.006 0.000 2.371 192 D HA 0.018 4.662 4.640 0.007 0.000 0.221 192 D C 1.973 178.275 176.300 0.002 0.000 0.986 192 D CA 1.046 55.050 54.000 0.006 0.000 0.899 192 D CB -0.404 40.420 40.800 0.041 0.000 0.902 192 D HN 0.322 nan 8.370 nan 0.000 0.530 193 G N -0.520 108.271 108.800 -0.014 0.000 2.176 193 G HA2 -0.220 3.744 3.960 0.007 0.000 0.232 193 G HA3 -0.220 3.744 3.960 0.007 0.000 0.232 193 G C 0.022 174.902 174.900 -0.033 0.000 0.986 193 G CA 0.215 45.304 45.100 -0.019 0.000 0.643 193 G HN 0.405 nan 8.290 nan 0.000 0.522 194 L N 0.136 121.350 121.223 -0.016 0.000 2.344 194 L HA 0.720 5.064 4.340 0.007 0.000 0.272 194 L C 0.529 177.386 176.870 -0.021 0.000 1.035 194 L CA -1.055 53.782 54.840 -0.005 0.000 0.807 194 L CB 1.966 44.081 42.059 0.095 0.000 1.237 194 L HN 0.262 nan 8.230 nan 0.000 0.442 195 C N 2.981 122.221 119.300 -0.100 0.000 2.345 195 C HA 0.610 5.074 4.460 0.007 0.000 0.323 195 C C -0.109 174.799 174.990 -0.136 0.000 1.276 195 C CA -0.541 58.404 59.018 -0.122 0.000 1.543 195 C CB 0.758 28.340 27.740 -0.262 0.000 2.211 195 C HN 0.855 nan 8.230 nan 0.000 0.493 196 R N 5.302 125.757 120.500 -0.074 0.000 2.670 196 R HA 0.686 5.030 4.340 0.007 0.000 0.289 196 R C -0.905 175.155 176.300 -0.400 0.000 0.965 196 R CA -0.711 55.191 56.100 -0.330 0.000 0.899 196 R CB 1.634 31.619 30.300 -0.526 0.000 1.173 196 R HN 0.621 nan 8.270 nan 0.000 0.456 197 I N 2.190 122.449 120.570 -0.519 0.000 2.377 197 I HA 0.318 4.492 4.170 0.007 0.000 0.293 197 I C -0.768 175.082 176.117 -0.445 0.000 0.987 197 I CA -0.627 60.469 61.300 -0.340 0.000 1.185 197 I CB 1.195 39.047 38.000 -0.247 0.000 1.341 197 I HN 0.505 nan 8.210 nan 0.000 0.455 198 W N 3.593 124.876 121.300 -0.028 0.000 2.736 198 W HA 0.326 4.990 4.660 0.006 0.000 0.335 198 W C -0.090 176.435 176.519 0.010 0.000 1.059 198 W CA -0.629 56.702 57.345 -0.024 0.000 1.226 198 W CB 0.966 30.396 29.460 -0.050 0.000 1.416 198 W HN 0.406 nan 8.180 nan 0.000 0.505 199 D N 1.073 121.614 120.400 0.235 0.000 2.339 199 D HA 0.131 4.775 4.640 0.007 0.000 0.256 199 D C 1.129 177.535 176.300 0.176 0.000 1.214 199 D CA 0.532 54.632 54.000 0.166 0.000 0.877 199 D CB 1.295 42.163 40.800 0.112 0.000 1.111 199 D HN 0.318 nan 8.370 nan 0.000 0.478 200 T N 2.852 117.510 114.554 0.173 0.000 2.684 200 T HA -0.188 4.166 4.350 0.007 0.000 0.267 200 T C 1.830 176.603 174.700 0.121 0.000 1.036 200 T CA 1.547 63.756 62.100 0.181 0.000 1.148 200 T CB -0.239 68.797 68.868 0.280 0.000 0.863 200 T HN 0.573 nan 8.240 nan 0.000 0.436 201 A N 1.543 124.422 122.820 0.097 0.000 1.930 201 A HA -0.063 4.261 4.320 0.007 0.000 0.217 201 A C 2.519 180.132 177.584 0.049 0.000 1.175 201 A CA 2.033 54.108 52.037 0.064 0.000 0.627 201 A CB -0.573 18.457 19.000 0.050 0.000 0.815 201 A HN 0.603 nan 8.150 nan 0.000 0.443 202 S N -2.711 113.025 115.700 0.060 0.000 2.492 202 S HA 0.388 4.862 4.470 0.007 0.000 0.218 202 S C 1.503 176.137 174.600 0.057 0.000 1.016 202 S CA 1.135 59.365 58.200 0.051 0.000 0.916 202 S CB -0.075 63.156 63.200 0.053 0.000 0.791 202 S HN 1.899 nan 8.310 nan 0.000 0.513 203 G N 1.147 109.997 108.800 0.084 0.000 2.148 203 G HA2 -0.218 3.746 3.960 0.007 0.000 0.254 203 G HA3 -0.218 3.746 3.960 0.007 0.000 0.254 203 G C -0.150 174.893 174.900 0.238 0.000 0.981 203 G CA 0.173 45.328 45.100 0.092 0.000 0.670 203 G HN 0.533 nan 8.290 nan 0.000 0.528 204 Q N -0.425 119.506 119.800 0.219 0.000 2.293 204 Q HA 0.416 4.761 4.340 0.007 0.000 0.251 204 Q C 0.629 176.749 176.000 0.200 0.000 0.930 204 Q CA -0.512 55.412 55.803 0.201 0.000 0.893 204 Q CB 1.576 30.365 28.738 0.086 0.000 1.215 204 Q HN 0.452 nan 8.270 nan 0.000 0.425 205 C N 4.748 124.035 119.300 -0.023 0.000 2.555 205 C HA 0.234 4.698 4.460 0.007 0.000 0.385 205 C C 1.639 176.446 174.990 -0.305 0.000 1.296 205 C CA -0.299 58.387 59.018 -0.552 0.000 1.757 205 C CB -1.345 25.850 27.740 -0.908 0.000 2.445 205 C HN 0.850 nan 8.230 nan 0.000 0.571 206 L N 3.284 124.348 121.223 -0.265 0.000 2.354 206 L HA 0.254 4.598 4.340 0.007 0.000 0.212 206 L C 0.667 177.456 176.870 -0.135 0.000 1.091 206 L CA 0.639 55.401 54.840 -0.129 0.000 0.828 206 L CB -0.356 41.680 42.059 -0.039 0.000 0.973 206 L HN 0.552 nan 8.230 nan 0.000 0.461 207 K N -0.300 119.967 120.400 -0.222 0.000 2.543 207 K HA 0.364 4.688 4.320 0.007 0.000 0.255 207 K C -1.251 175.192 176.600 -0.263 0.000 0.934 207 K CA -0.194 55.995 56.287 -0.164 0.000 0.810 207 K CB 1.995 34.474 32.500 -0.034 0.000 1.315 207 K HN -0.281 nan 8.250 nan 0.000 0.433 208 T N 4.287 118.714 114.554 -0.212 0.000 2.792 208 T HA 0.491 4.845 4.350 0.007 0.000 0.280 208 T C -0.608 173.975 174.700 -0.195 0.000 0.990 208 T CA -0.636 61.331 62.100 -0.223 0.000 0.960 208 T CB 0.380 69.129 68.868 -0.197 0.000 0.939 208 T HN 0.355 nan 8.240 nan 0.000 0.439 209 L N 5.084 126.148 121.223 -0.266 0.000 2.289 209 L HA 0.694 5.038 4.340 0.007 0.000 0.285 209 L C 0.064 176.739 176.870 -0.325 0.000 1.049 209 L CA -0.945 53.659 54.840 -0.394 0.000 0.804 209 L CB 0.899 42.518 42.059 -0.733 0.000 1.195 209 L HN 0.639 nan 8.230 nan 0.000 0.428 210 I N -0.965 119.463 120.570 -0.236 0.000 2.892 210 I HA 0.658 4.832 4.170 0.007 0.000 0.306 210 I C -1.302 174.803 176.117 -0.020 0.000 1.078 210 I CA -0.622 60.612 61.300 -0.110 0.000 1.032 210 I CB 2.552 40.521 38.000 -0.052 0.000 1.229 210 I HN 0.433 nan 8.210 nan 0.000 0.435 211 D N 3.054 123.465 120.400 0.019 0.000 2.757 211 D HA 0.210 4.854 4.640 0.007 0.000 0.249 211 D C -0.087 176.241 176.300 0.047 0.000 1.168 211 D CA -0.252 53.798 54.000 0.083 0.000 0.870 211 D CB 2.098 42.961 40.800 0.106 0.000 1.411 211 D HN 0.626 nan 8.370 nan 0.000 0.525 212 D N 2.104 122.534 120.400 0.050 0.000 2.221 212 D HA -0.137 4.507 4.640 0.007 0.000 0.204 212 D C 0.612 176.923 176.300 0.019 0.000 0.982 212 D CA 1.024 55.041 54.000 0.028 0.000 0.857 212 D CB 0.360 41.176 40.800 0.028 0.000 0.934 212 D HN 0.468 nan 8.370 nan 0.000 0.475 213 D N -0.316 120.098 120.400 0.024 0.000 2.354 213 D HA -0.040 4.604 4.640 0.007 0.000 0.209 213 D C 0.263 176.567 176.300 0.007 0.000 1.015 213 D CA 0.006 54.013 54.000 0.013 0.000 0.867 213 D CB -0.239 40.569 40.800 0.014 0.000 0.933 213 D HN -0.005 nan 8.370 nan 0.000 0.520 214 N N 0.676 119.383 118.700 0.011 0.000 2.725 214 N HA -0.115 4.629 4.740 0.007 0.000 0.251 214 N C -2.438 173.068 175.510 -0.007 0.000 1.031 214 N CA 0.200 53.251 53.050 0.001 0.000 0.720 214 N CB -0.405 38.078 38.487 -0.006 0.000 0.930 214 N HN 0.179 nan 8.380 nan 0.000 0.543 215 P HA 0.246 nan 4.420 nan 0.000 0.272 215 P C -2.595 174.698 177.300 -0.012 0.000 1.223 215 P CA -0.981 62.112 63.100 -0.012 0.000 0.784 215 P CB 0.221 31.923 31.700 0.003 0.000 0.923 216 P HA -0.014 nan 4.420 nan 0.000 0.264 216 P C -0.457 176.868 177.300 0.042 0.000 1.183 216 P CA 0.357 63.456 63.100 -0.002 0.000 0.763 216 P CB 0.147 31.787 31.700 -0.101 0.000 0.807 217 V N 3.133 123.073 119.914 0.044 0.000 2.364 217 V HA 0.121 4.245 4.120 0.007 0.000 0.272 217 V C 1.285 177.412 176.094 0.055 0.000 1.036 217 V CA 0.304 62.619 62.300 0.025 0.000 0.880 217 V CB 0.713 32.505 31.823 -0.050 0.000 0.991 217 V HN 0.662 nan 8.190 nan 0.000 0.460 218 S N 3.491 119.262 115.700 0.118 0.000 2.511 218 S HA 0.347 4.821 4.470 0.007 0.000 0.214 218 S C -0.164 174.560 174.600 0.208 0.000 0.997 218 S CA -0.095 58.214 58.200 0.181 0.000 0.908 218 S CB 0.162 63.495 63.200 0.220 0.000 0.803 218 S HN 0.618 nan 8.310 nan 0.000 0.504 219 F N -0.070 119.870 119.950 -0.017 0.000 2.708 219 F HA 0.646 5.176 4.527 0.006 0.000 0.309 219 F C -1.846 173.941 175.800 -0.021 0.000 1.120 219 F CA -0.879 57.093 58.000 -0.047 0.000 0.978 219 F CB 1.587 40.550 39.000 -0.061 0.000 1.283 219 F HN -0.069 nan 8.300 nan 0.000 0.439 220 V N 5.297 124.548 119.914 -1.105 0.000 3.048 220 V HA 0.787 4.911 4.120 0.007 0.000 0.303 220 V C -1.935 173.603 176.094 -0.926 0.000 1.214 220 V CA -0.446 61.418 62.300 -0.728 0.000 0.984 220 V CB 2.387 33.986 31.823 -0.373 0.000 1.054 220 V HN 1.003 nan 8.190 nan 0.000 0.430 221 K N 3.733 123.903 120.400 -0.383 0.000 2.575 221 K HA 0.548 4.872 4.320 0.007 0.000 0.279 221 K C -1.663 175.024 176.600 0.145 0.000 0.969 221 K CA -0.776 55.420 56.287 -0.151 0.000 0.868 221 K CB 1.566 33.959 32.500 -0.179 0.000 1.457 221 K HN 0.340 nan 8.250 nan 0.000 0.426 222 F N 1.903 122.146 119.950 0.489 0.000 2.496 222 F HA 0.114 4.645 4.527 0.006 0.000 0.344 222 F C 1.290 177.227 175.800 0.228 0.000 1.155 222 F CA 0.390 58.606 58.000 0.361 0.000 1.302 222 F CB 1.042 40.218 39.000 0.293 0.000 1.159 222 F HN 0.661 nan 8.300 nan 0.000 0.595 223 S N 2.252 118.075 115.700 0.206 0.000 2.593 223 S HA 0.202 4.676 4.470 0.007 0.000 0.269 223 S C -1.945 172.552 174.600 -0.170 0.000 1.334 223 S CA -1.042 56.816 58.200 -0.570 0.000 1.015 223 S CB 1.020 64.003 63.200 -0.362 0.000 0.912 223 S HN 0.388 nan 8.310 nan 0.000 0.541 224 P HA -0.133 nan 4.420 nan 0.000 0.218 224 P C 1.030 178.327 177.300 -0.005 0.000 1.148 224 P CA 1.362 64.445 63.100 -0.028 0.000 0.822 224 P CB -0.214 31.478 31.700 -0.013 0.000 0.784 225 N N -1.154 117.532 118.700 -0.023 0.000 2.467 225 N HA 0.022 4.766 4.740 0.007 0.000 0.184 225 N C 1.330 176.820 175.510 -0.034 0.000 1.106 225 N CA 1.107 54.146 53.050 -0.018 0.000 0.892 225 N CB -1.186 37.294 38.487 -0.011 0.000 0.969 225 N HN 0.182 nan 8.380 nan 0.000 0.454 226 G N 0.492 109.297 108.800 0.007 0.000 2.184 226 G HA2 -0.412 3.552 3.960 0.007 0.000 0.264 226 G HA3 -0.412 3.552 3.960 0.007 0.000 0.264 226 G C 0.804 175.791 174.900 0.145 0.000 0.975 226 G CA 0.671 45.784 45.100 0.022 0.000 0.642 226 G HN 0.591 nan 8.290 nan 0.000 0.536 227 K N -0.876 119.485 120.400 -0.065 0.000 2.314 227 K HA 0.282 4.606 4.320 0.007 0.000 0.198 227 K C 0.277 176.662 176.600 -0.358 0.000 1.045 227 K CA 0.461 56.527 56.287 -0.370 0.000 0.988 227 K CB 0.063 32.091 32.500 -0.786 0.000 0.783 227 K HN 0.438 nan 8.250 nan 0.000 0.484 228 Y N 0.126 120.662 120.300 0.393 0.000 2.598 228 Y HA 0.370 4.923 4.550 0.006 0.000 0.340 228 Y C -0.225 176.009 175.900 0.558 0.000 1.038 228 Y CA -1.941 56.427 58.100 0.447 0.000 1.100 228 Y CB 1.033 39.693 38.460 0.334 0.000 1.281 228 Y HN -0.093 nan 8.280 nan 0.000 0.488 229 I N 0.248 121.220 120.570 0.670 0.000 2.603 229 I HA 0.707 4.882 4.170 0.007 0.000 0.300 229 I C -1.575 174.826 176.117 0.472 0.000 1.017 229 I CA -1.120 60.408 61.300 0.379 0.000 1.098 229 I CB 1.843 39.849 38.000 0.011 0.000 1.279 229 I HN 0.408 nan 8.210 nan 0.000 0.437 230 L N 5.202 126.672 121.223 0.412 0.000 2.298 230 L HA 0.905 5.249 4.340 0.007 0.000 0.284 230 L C -0.493 176.511 176.870 0.223 0.000 1.013 230 L CA -0.334 54.712 54.840 0.343 0.000 0.824 230 L CB 0.846 43.061 42.059 0.261 0.000 1.221 230 L HN 0.942 nan 8.230 nan 0.000 0.418 231 A N 4.504 127.465 122.820 0.234 0.000 2.343 231 A HA 0.911 5.236 4.320 0.007 0.000 0.316 231 A C -0.536 177.165 177.584 0.196 0.000 1.104 231 A CA -0.187 51.943 52.037 0.154 0.000 0.768 231 A CB 1.191 20.241 19.000 0.083 0.000 1.213 231 A HN 0.958 nan 8.150 nan 0.000 0.456 232 A N 2.107 125.055 122.820 0.213 0.000 2.301 232 A HA 0.789 5.113 4.320 0.007 0.000 0.312 232 A C 0.435 178.110 177.584 0.152 0.000 1.182 232 A CA 0.129 52.289 52.037 0.204 0.000 0.826 232 A CB 0.266 19.419 19.000 0.256 0.000 1.134 232 A HN 1.459 nan 8.150 nan 0.000 0.501 233 T N -0.434 114.196 114.554 0.127 0.000 2.908 233 T HA 0.500 4.854 4.350 0.007 0.000 0.290 233 T C -0.156 174.577 174.700 0.055 0.000 1.034 233 T CA -0.674 61.476 62.100 0.084 0.000 1.010 233 T CB 0.950 69.861 68.868 0.072 0.000 1.068 233 T HN 0.198 nan 8.240 nan 0.000 0.481 234 L N 2.718 123.955 121.223 0.023 0.000 2.873 234 L HA 0.240 4.584 4.340 0.007 0.000 0.252 234 L C 0.691 177.538 176.870 -0.038 0.000 1.266 234 L CA 0.397 55.228 54.840 -0.016 0.000 1.111 234 L CB -1.517 40.506 42.059 -0.059 0.000 1.440 234 L HN 0.832 nan 8.230 nan 0.000 0.427 235 D N -2.758 117.626 120.400 -0.027 0.000 2.623 235 D HA 0.057 4.701 4.640 0.007 0.000 0.252 235 D C 0.080 176.341 176.300 -0.064 0.000 1.294 235 D CA -0.374 53.603 54.000 -0.039 0.000 0.824 235 D CB -0.230 40.559 40.800 -0.018 0.000 1.070 235 D HN 0.077 nan 8.370 nan 0.000 0.487 236 N N 0.203 118.831 118.700 -0.119 0.000 2.780 236 N HA -0.142 4.602 4.740 0.007 0.000 0.248 236 N C -0.698 174.707 175.510 -0.175 0.000 1.102 236 N CA 1.497 54.378 53.050 -0.282 0.000 0.697 236 N CB -2.118 36.228 38.487 -0.235 0.000 1.028 236 N HN 0.689 nan 8.380 nan 0.000 0.554 237 T N -2.391 112.167 114.554 0.008 0.000 2.909 237 T HA 0.754 5.108 4.350 0.007 0.000 0.299 237 T C -0.291 174.507 174.700 0.163 0.000 1.073 237 T CA -0.877 61.298 62.100 0.124 0.000 0.999 237 T CB 2.626 71.522 68.868 0.047 0.000 1.098 237 T HN 0.124 nan 8.240 nan 0.000 0.477 238 L N 1.728 123.011 121.223 0.100 0.000 2.346 238 L HA 0.673 5.017 4.340 0.007 0.000 0.276 238 L C -0.224 176.703 176.870 0.096 0.000 1.006 238 L CA -0.886 53.993 54.840 0.065 0.000 0.817 238 L CB 2.024 44.000 42.059 -0.138 0.000 1.272 238 L HN 0.666 nan 8.230 nan 0.000 0.421 239 K N 3.363 123.865 120.400 0.170 0.000 2.443 239 K HA 0.478 4.802 4.320 0.007 0.000 0.252 239 K C -1.465 175.287 176.600 0.255 0.000 0.933 239 K CA -0.877 55.490 56.287 0.134 0.000 0.792 239 K CB 2.891 35.500 32.500 0.181 0.000 1.185 239 K HN 0.228 nan 8.250 nan 0.000 0.425 240 L N 3.325 124.625 121.223 0.127 0.000 2.260 240 L HA 0.415 4.759 4.340 0.007 0.000 0.289 240 L C -1.639 175.285 176.870 0.090 0.000 1.057 240 L CA 0.031 54.998 54.840 0.210 0.000 0.811 240 L CB 0.180 42.345 42.059 0.176 0.000 1.184 240 L HN 0.507 nan 8.230 nan 0.000 0.429 241 W N 3.708 125.126 121.300 0.196 0.000 2.632 241 W HA 0.320 4.984 4.660 0.007 0.000 0.328 241 W C -0.237 176.482 176.519 0.333 0.000 1.044 241 W CA -0.571 56.895 57.345 0.201 0.000 1.225 241 W CB 1.266 30.834 29.460 0.182 0.000 1.396 241 W HN 0.428 nan 8.180 nan 0.000 0.499 242 D N 2.858 123.545 120.400 0.477 0.000 2.402 242 D HA -0.031 4.614 4.640 0.007 0.000 0.235 242 D C 0.752 177.195 176.300 0.239 0.000 1.226 242 D CA -0.189 54.021 54.000 0.350 0.000 0.918 242 D CB 0.400 41.344 40.800 0.240 0.000 1.043 242 D HN 0.464 nan 8.370 nan 0.000 0.506 243 Y N 1.796 122.271 120.300 0.290 0.000 2.314 243 Y HA -0.034 4.520 4.550 0.006 0.000 0.293 243 Y C 2.056 178.033 175.900 0.130 0.000 1.129 243 Y CA 0.337 58.553 58.100 0.194 0.000 1.201 243 Y CB -0.622 37.906 38.460 0.114 0.000 0.999 243 Y HN 0.165 nan 8.280 nan 0.000 0.541 244 S N 0.589 116.093 115.700 -0.326 0.000 2.382 244 S HA -0.147 4.327 4.470 0.007 0.000 0.228 244 S C 1.642 176.236 174.600 -0.010 0.000 1.027 244 S CA 1.720 59.845 58.200 -0.125 0.000 0.991 244 S CB -0.239 62.821 63.200 -0.233 0.000 0.823 244 S HN 0.525 nan 8.310 nan 0.000 0.469 245 K N 0.152 120.557 120.400 0.008 0.000 2.393 245 K HA 0.196 4.520 4.320 0.007 0.000 0.193 245 K C 1.048 177.717 176.600 0.116 0.000 1.026 245 K CA 0.403 56.722 56.287 0.053 0.000 1.064 245 K CB 0.186 32.714 32.500 0.047 0.000 0.833 245 K HN 0.377 nan 8.250 nan 0.000 0.521 246 G N 2.981 111.893 108.800 0.186 0.000 2.305 246 G HA2 -0.318 3.646 3.960 0.007 0.000 0.287 246 G HA3 -0.318 3.646 3.960 0.007 0.000 0.287 246 G C -0.291 174.853 174.900 0.408 0.000 1.036 246 G CA 0.532 45.810 45.100 0.297 0.000 0.887 246 G HN 0.285 nan 8.290 nan 0.000 0.505 247 K N -0.299 120.302 120.400 0.335 0.000 2.323 247 K HA 0.511 4.835 4.320 0.007 0.000 0.259 247 K C 0.251 176.749 176.600 -0.169 0.000 0.947 247 K CA -0.824 55.513 56.287 0.082 0.000 0.819 247 K CB 1.132 33.655 32.500 0.037 0.000 1.109 247 K HN 0.296 nan 8.250 nan 0.000 0.429 248 C N 6.606 125.456 119.300 -0.749 0.000 2.482 248 C HA 0.311 4.775 4.460 0.007 0.000 0.378 248 C C 1.302 175.977 174.990 -0.526 0.000 1.284 248 C CA -0.505 57.829 59.018 -1.141 0.000 1.826 248 C CB -1.165 25.637 27.740 -1.563 0.000 2.473 248 C HN 1.001 nan 8.230 nan 0.000 0.562 249 L N 4.119 125.109 121.223 -0.387 0.000 2.388 249 L HA 0.309 4.653 4.340 0.007 0.000 0.209 249 L C 0.787 177.494 176.870 -0.272 0.000 1.061 249 L CA 0.697 55.388 54.840 -0.248 0.000 0.834 249 L CB -0.375 41.577 42.059 -0.178 0.000 1.029 249 L HN 0.565 nan 8.230 nan 0.000 0.473 250 K N 0.434 120.634 120.400 -0.333 0.000 2.498 250 K HA 0.474 4.798 4.320 0.007 0.000 0.254 250 K C -1.123 175.133 176.600 -0.573 0.000 0.933 250 K CA -0.268 55.743 56.287 -0.460 0.000 0.806 250 K CB 2.473 34.668 32.500 -0.508 0.000 1.301 250 K HN -0.273 nan 8.250 nan 0.000 0.432 251 T N 2.356 116.527 114.554 -0.637 0.000 2.809 251 T HA 0.474 4.829 4.350 0.007 0.000 0.284 251 T C -0.896 173.380 174.700 -0.707 0.000 0.992 251 T CA -0.537 61.251 62.100 -0.521 0.000 0.957 251 T CB 0.212 68.913 68.868 -0.280 0.000 0.942 251 T HN 0.225 nan 8.240 nan 0.000 0.439 252 Y N 2.251 122.328 120.300 -0.371 0.000 2.330 252 Y HA 0.598 5.151 4.550 0.005 0.000 0.336 252 Y C 1.212 176.883 175.900 -0.382 0.000 1.036 252 Y CA -0.791 56.894 58.100 -0.690 0.000 1.125 252 Y CB 1.402 38.940 38.460 -1.537 0.000 1.194 252 Y HN 0.726 nan 8.280 nan 0.000 0.469 253 T N -1.775 112.843 114.554 0.107 0.000 2.804 253 T HA 0.703 5.057 4.350 0.007 0.000 0.290 253 T C 0.616 175.653 174.700 0.562 0.000 1.099 253 T CA -0.430 61.857 62.100 0.312 0.000 1.011 253 T CB 1.621 70.576 68.868 0.145 0.000 1.291 253 T HN 1.083 nan 8.240 nan 0.000 0.523 254 G N 0.591 109.605 108.800 0.357 0.000 2.232 254 G HA2 -0.140 3.824 3.960 0.007 0.000 0.226 254 G HA3 -0.140 3.824 3.960 0.007 0.000 0.226 254 G C 0.208 175.178 174.900 0.116 0.000 0.996 254 G CA 0.352 45.621 45.100 0.282 0.000 0.626 254 G HN 1.452 nan 8.290 nan 0.000 0.509 255 H N 0.428 119.349 119.070 -0.248 0.000 2.497 255 H HA 0.828 5.389 4.556 0.008 0.000 0.348 255 H C -0.405 174.773 175.328 -0.249 0.000 1.335 255 H CA -0.378 55.194 56.048 -0.792 0.000 1.395 255 H CB 0.636 29.833 29.762 -0.942 0.000 1.658 255 H HN 0.043 nan 8.280 nan 0.000 0.613 256 K N 1.309 121.535 120.400 -0.291 0.000 2.307 256 K HA 0.293 4.617 4.320 0.007 0.000 0.263 256 K C -0.727 175.768 176.600 -0.175 0.000 0.973 256 K CA -0.694 55.468 56.287 -0.208 0.000 0.846 256 K CB 0.654 33.129 32.500 -0.042 0.000 1.100 256 K HN 0.689 nan 8.250 nan 0.000 0.438 257 N N 2.185 120.755 118.700 -0.217 0.000 2.793 257 N HA 0.113 4.857 4.740 0.007 0.000 0.251 257 N C -0.767 174.710 175.510 -0.056 0.000 1.308 257 N CA 0.019 53.028 53.050 -0.068 0.000 0.781 257 N CB 0.670 39.147 38.487 -0.017 0.000 1.439 257 N HN 0.586 nan 8.380 nan 0.000 0.562 258 E N 0.865 121.048 120.200 -0.028 0.000 2.676 258 E HA 0.259 4.613 4.350 0.007 0.000 0.225 258 E C 0.374 176.922 176.600 -0.087 0.000 0.944 258 E CA 0.222 56.588 56.400 -0.056 0.000 1.156 258 E CB 0.951 30.615 29.700 -0.061 0.000 1.117 258 E HN 0.391 nan 8.360 nan 0.000 0.523 259 K N -0.755 119.597 120.400 -0.079 0.000 2.485 259 K HA 0.193 4.517 4.320 0.007 0.000 0.200 259 K C -0.206 176.193 176.600 -0.334 0.000 1.352 259 K CA 0.274 56.400 56.287 -0.269 0.000 0.953 259 K CB 0.868 33.131 32.500 -0.395 0.000 1.387 259 K HN -0.106 nan 8.250 nan 0.000 0.512 260 Y N -0.064 120.274 120.300 0.065 0.000 2.549 260 Y HA 0.286 4.840 4.550 0.007 0.000 0.339 260 Y C -0.150 175.841 175.900 0.152 0.000 1.053 260 Y CA -1.375 56.798 58.100 0.122 0.000 1.105 260 Y CB 1.322 39.839 38.460 0.094 0.000 1.258 260 Y HN -0.104 nan 8.280 nan 0.000 0.478 261 C N 4.094 123.634 119.300 0.400 0.000 2.218 261 C HA 0.412 4.876 4.460 0.007 0.000 0.353 261 C C 0.246 175.294 174.990 0.096 0.000 1.070 261 C CA -0.840 58.354 59.018 0.293 0.000 1.497 261 C CB -2.616 25.405 27.740 0.468 0.000 1.951 261 C HN 0.428 nan 8.230 nan 0.000 0.493 262 I N 3.181 123.786 120.570 0.059 0.000 2.353 262 I HA 0.320 4.494 4.170 0.007 0.000 0.293 262 I C 0.089 176.025 176.117 -0.301 0.000 0.992 262 I CA -0.256 61.027 61.300 -0.030 0.000 1.268 262 I CB 0.809 38.847 38.000 0.063 0.000 1.387 262 I HN 0.382 nan 8.210 nan 0.000 0.478 263 F N 4.392 124.103 119.950 -0.398 0.000 2.471 263 F HA 0.428 4.959 4.527 0.006 0.000 0.353 263 F C 0.806 176.134 175.800 -0.787 0.000 1.113 263 F CA 0.108 57.529 58.000 -0.964 0.000 1.262 263 F CB 0.633 39.324 39.000 -0.515 0.000 1.146 263 F HN 0.451 nan 8.300 nan 0.000 0.578 264 A N 2.815 125.087 122.820 -0.914 0.000 2.430 264 A HA 0.840 5.164 4.320 0.007 0.000 0.300 264 A C -1.197 176.369 177.584 -0.029 0.000 1.124 264 A CA -0.843 51.032 52.037 -0.270 0.000 0.766 264 A CB 1.438 20.362 19.000 -0.126 0.000 1.328 264 A HN 0.813 nan 8.150 nan 0.000 0.424 265 N N -1.208 117.494 118.700 0.003 0.000 2.494 265 N HA 0.608 5.352 4.740 0.007 0.000 0.270 265 N C -1.668 173.836 175.510 -0.010 0.000 1.285 265 N CA -0.420 52.700 53.050 0.116 0.000 0.812 265 N CB 1.321 39.901 38.487 0.154 0.000 1.557 265 N HN 0.460 nan 8.380 nan 0.000 0.487 266 F N 0.397 120.450 119.950 0.172 0.000 2.410 266 F HA 0.457 4.987 4.527 0.004 0.000 0.349 266 F C 0.825 176.727 175.800 0.170 0.000 1.117 266 F CA -0.500 57.596 58.000 0.160 0.000 1.104 266 F CB 1.522 40.626 39.000 0.173 0.000 1.122 266 F HN 0.247 nan 8.300 nan 0.000 0.483 267 S N 2.891 118.783 115.700 0.320 0.000 2.433 267 S HA 0.516 4.990 4.470 0.007 0.000 0.310 267 S C 0.226 174.942 174.600 0.192 0.000 1.097 267 S CA -0.607 57.770 58.200 0.295 0.000 1.103 267 S CB 0.876 64.328 63.200 0.418 0.000 0.992 267 S HN 0.589 nan 8.310 nan 0.000 0.469 268 V N 2.518 122.528 119.914 0.160 0.000 3.398 268 V HA 0.216 4.340 4.120 0.007 0.000 0.298 268 V C 1.605 177.733 176.094 0.056 0.000 1.496 268 V CA 0.518 62.865 62.300 0.080 0.000 1.044 268 V CB -0.603 31.283 31.823 0.104 0.000 0.880 268 V HN 0.825 nan 8.190 nan 0.000 0.443 269 T N -1.774 112.839 114.554 0.098 0.000 2.904 269 T HA 0.284 4.638 4.350 0.007 0.000 0.267 269 T C 1.266 176.002 174.700 0.061 0.000 1.059 269 T CA 1.517 63.670 62.100 0.089 0.000 1.137 269 T CB -0.005 68.941 68.868 0.129 0.000 0.879 269 T HN 0.789 nan 8.240 nan 0.000 0.467 270 G N 0.707 109.540 108.800 0.056 0.000 3.244 270 G HA2 0.575 4.539 3.960 0.007 0.000 0.197 270 G HA3 0.575 4.539 3.960 0.007 0.000 0.197 270 G C 0.414 175.234 174.900 -0.133 0.000 1.531 270 G CA -0.257 44.862 45.100 0.031 0.000 0.747 270 G HN 0.567 nan 8.290 nan 0.000 0.763 271 G N 0.098 108.748 108.800 -0.249 0.000 2.614 271 G HA2 0.420 4.385 3.960 0.007 0.000 0.239 271 G HA3 0.420 4.385 3.960 0.007 0.000 0.239 271 G C -0.351 173.761 174.900 -1.313 0.000 1.240 271 G CA -0.306 44.244 45.100 -0.918 0.000 0.842 271 G HN 0.222 nan 8.290 nan 0.000 0.584 272 K N 1.123 120.909 120.400 -1.024 0.000 2.273 272 K HA 0.187 4.511 4.320 0.007 0.000 0.287 272 K C -0.815 175.525 176.600 -0.432 0.000 1.089 272 K CA 0.097 56.064 56.287 -0.533 0.000 0.909 272 K CB 0.692 33.073 32.500 -0.198 0.000 1.123 272 K HN 0.545 nan 8.250 nan 0.000 0.473 273 W N 2.805 124.185 121.300 0.133 0.000 2.850 273 W HA 0.516 5.180 4.660 0.008 0.000 0.349 273 W C 0.070 176.596 176.519 0.012 0.000 1.133 273 W CA -1.179 56.221 57.345 0.092 0.000 1.117 273 W CB 0.893 30.409 29.460 0.093 0.000 1.442 273 W HN 0.094 nan 8.180 nan 0.000 0.575 274 I N 2.354 123.050 120.570 0.210 0.000 2.404 274 I HA 0.415 4.589 4.170 0.007 0.000 0.293 274 I C -0.540 175.664 176.117 0.147 0.000 0.992 274 I CA -1.056 60.202 61.300 -0.070 0.000 1.149 274 I CB 1.191 38.841 38.000 -0.585 0.000 1.315 274 I HN 0.126 nan 8.210 nan 0.000 0.446 275 V N 4.857 124.807 119.914 0.061 0.000 2.540 275 V HA 0.611 4.735 4.120 0.007 0.000 0.302 275 V C -0.072 176.054 176.094 0.053 0.000 1.035 275 V CA -0.394 61.936 62.300 0.049 0.000 0.873 275 V CB 1.956 33.777 31.823 -0.004 0.000 0.992 275 V HN 0.870 nan 8.190 nan 0.000 0.428 276 S N 2.705 118.461 115.700 0.093 0.000 2.579 276 S HA 0.805 5.279 4.470 0.007 0.000 0.272 276 S C 0.068 174.701 174.600 0.055 0.000 1.141 276 S CA 0.086 58.327 58.200 0.067 0.000 0.843 276 S CB 1.874 65.139 63.200 0.108 0.000 1.122 276 S HN 1.130 nan 8.310 nan 0.000 0.468 277 G N 0.949 109.776 108.800 0.045 0.000 2.621 277 G HA2 0.555 4.519 3.960 0.007 0.000 0.271 277 G HA3 0.555 4.519 3.960 0.007 0.000 0.271 277 G C -0.432 174.551 174.900 0.138 0.000 1.236 277 G CA -0.125 45.013 45.100 0.063 0.000 0.958 277 G HN 0.979 nan 8.290 nan 0.000 0.512 278 S N -2.063 113.716 115.700 0.133 0.000 2.547 278 S HA 0.267 4.741 4.470 0.007 0.000 0.270 278 S C 0.167 174.832 174.600 0.109 0.000 1.150 278 S CA -0.539 57.755 58.200 0.157 0.000 0.850 278 S CB 1.669 65.004 63.200 0.227 0.000 1.118 278 S HN 0.588 nan 8.310 nan 0.000 0.461 279 E N 0.828 121.087 120.200 0.098 0.000 2.502 279 E HA -0.016 4.338 4.350 0.007 0.000 0.194 279 E C 0.086 176.738 176.600 0.086 0.000 1.062 279 E CA 0.541 56.998 56.400 0.094 0.000 0.867 279 E CB 0.038 29.819 29.700 0.134 0.000 0.888 279 E HN 0.624 nan 8.360 nan 0.000 0.510 280 D N -0.458 120.006 120.400 0.107 0.000 2.358 280 D HA -0.021 4.623 4.640 0.007 0.000 0.224 280 D C -0.134 176.230 176.300 0.107 0.000 1.123 280 D CA -0.266 53.800 54.000 0.110 0.000 0.833 280 D CB -0.064 40.818 40.800 0.136 0.000 0.946 280 D HN -0.128 nan 8.370 nan 0.000 0.505 281 N N -0.781 117.977 118.700 0.096 0.000 2.878 281 N HA -0.154 4.590 4.740 0.007 0.000 0.247 281 N C -0.699 174.881 175.510 0.117 0.000 1.021 281 N CA 0.555 53.661 53.050 0.093 0.000 0.873 281 N CB -1.654 36.888 38.487 0.093 0.000 1.128 281 N HN 0.416 nan 8.380 nan 0.000 0.571 282 L N 0.035 121.328 121.223 0.116 0.000 2.334 282 L HA 0.644 4.988 4.340 0.007 0.000 0.270 282 L C 0.549 177.439 176.870 0.034 0.000 1.018 282 L CA -1.182 53.676 54.840 0.030 0.000 0.811 282 L CB 1.718 43.724 42.059 -0.089 0.000 1.271 282 L HN -0.250 nan 8.230 nan 0.000 0.443 283 V N 1.258 121.081 119.914 -0.151 0.000 2.465 283 V HA 0.236 4.360 4.120 0.007 0.000 0.279 283 V C -0.727 175.179 176.094 -0.315 0.000 1.045 283 V CA -0.370 61.810 62.300 -0.200 0.000 0.938 283 V CB 0.886 32.454 31.823 -0.425 0.000 0.986 283 V HN 0.345 nan 8.190 nan 0.000 0.467 284 Y N 4.711 124.779 120.300 -0.387 0.000 2.342 284 Y HA 0.639 5.193 4.550 0.006 0.000 0.334 284 Y C 0.282 175.755 175.900 -0.711 0.000 1.067 284 Y CA -0.801 56.896 58.100 -0.671 0.000 1.128 284 Y CB 1.477 39.336 38.460 -1.001 0.000 1.200 284 Y HN 0.423 nan 8.280 nan 0.000 0.464 285 I N 3.284 123.466 120.570 -0.646 0.000 2.447 285 I HA 0.278 4.452 4.170 0.007 0.000 0.287 285 I C -1.014 174.862 176.117 -0.402 0.000 1.023 285 I CA -0.743 60.298 61.300 -0.431 0.000 1.083 285 I CB 1.391 39.106 38.000 -0.475 0.000 1.245 285 I HN 0.425 nan 8.210 nan 0.000 0.434 286 W N 3.822 125.095 121.300 -0.045 0.000 2.706 286 W HA 0.311 4.974 4.660 0.004 0.000 0.346 286 W C 0.124 176.785 176.519 0.236 0.000 1.071 286 W CA -0.616 56.770 57.345 0.069 0.000 1.206 286 W CB 1.644 31.149 29.460 0.075 0.000 1.413 286 W HN 0.438 nan 8.180 nan 0.000 0.542 287 N N 2.724 121.755 118.700 0.552 0.000 2.475 287 N HA -0.031 4.713 4.740 0.007 0.000 0.267 287 N C 0.727 176.517 175.510 0.466 0.000 1.169 287 N CA 0.180 53.581 53.050 0.585 0.000 0.947 287 N CB 1.150 39.909 38.487 0.453 0.000 1.061 287 N HN 0.547 nan 8.380 nan 0.000 0.466 288 L N 3.678 125.109 121.223 0.346 0.000 2.046 288 L HA -0.186 4.158 4.340 0.007 0.000 0.208 288 L C 2.070 179.126 176.870 0.310 0.000 1.077 288 L CA 1.370 56.386 54.840 0.293 0.000 0.747 288 L CB -0.032 42.138 42.059 0.186 0.000 0.896 288 L HN 0.603 nan 8.230 nan 0.000 0.432 289 Q N -0.836 119.084 119.800 0.200 0.000 2.096 289 Q HA -0.118 4.226 4.340 0.007 0.000 0.197 289 Q C 2.235 178.301 176.000 0.110 0.000 0.964 289 Q CA 2.078 57.954 55.803 0.122 0.000 0.838 289 Q CB -0.239 28.547 28.738 0.081 0.000 0.906 289 Q HN 0.691 nan 8.270 nan 0.000 0.444 290 T N -2.768 111.880 114.554 0.157 0.000 3.057 290 T HA 0.107 4.461 4.350 0.007 0.000 0.254 290 T C 0.635 175.420 174.700 0.141 0.000 1.094 290 T CA 0.489 62.666 62.100 0.127 0.000 1.088 290 T CB 0.224 69.175 68.868 0.139 0.000 0.934 290 T HN 0.306 nan 8.240 nan 0.000 0.497 291 K N 0.403 120.953 120.400 0.250 0.000 3.500 291 K HA -0.147 4.177 4.320 0.007 0.000 0.313 291 K C -0.533 176.333 176.600 0.442 0.000 1.338 291 K CA 0.961 57.428 56.287 0.300 0.000 0.963 291 K CB -1.848 30.616 32.500 -0.060 0.000 1.267 291 K HN 0.611 nan 8.250 nan 0.000 0.448 292 E N 1.133 121.543 120.200 0.349 0.000 2.344 292 E HA 0.188 4.542 4.350 0.007 0.000 0.270 292 E C 0.094 176.866 176.600 0.287 0.000 1.021 292 E CA -0.266 56.302 56.400 0.279 0.000 0.887 292 E CB 0.648 30.453 29.700 0.176 0.000 0.997 292 E HN 0.140 nan 8.360 nan 0.000 0.429 293 I N 3.616 124.275 120.570 0.148 0.000 2.587 293 I HA -0.104 4.070 4.170 0.007 0.000 0.284 293 I C 1.297 177.324 176.117 -0.150 0.000 1.134 293 I CA 0.100 61.294 61.300 -0.176 0.000 1.410 293 I CB 0.502 38.346 38.000 -0.260 0.000 1.392 293 I HN 0.481 nan 8.210 nan 0.000 0.545 294 V N 2.084 121.860 119.914 -0.230 0.000 3.621 294 V HA 0.289 4.413 4.120 0.007 0.000 0.263 294 V C 0.449 176.349 176.094 -0.323 0.000 1.272 294 V CA 0.299 62.453 62.300 -0.244 0.000 1.080 294 V CB -0.059 31.584 31.823 -0.301 0.000 0.816 294 V HN 0.842 nan 8.190 nan 0.000 0.451 295 Q N 0.181 119.739 119.800 -0.404 0.000 2.426 295 Q HA 0.504 4.848 4.340 0.007 0.000 0.278 295 Q C -1.837 173.858 176.000 -0.510 0.000 1.007 295 Q CA -0.598 54.969 55.803 -0.394 0.000 0.850 295 Q CB 2.794 31.320 28.738 -0.353 0.000 1.427 295 Q HN 0.481 nan 8.270 nan 0.000 0.391 296 K N 2.841 122.945 120.400 -0.493 0.000 2.376 296 K HA 0.518 4.842 4.320 0.007 0.000 0.257 296 K C -1.029 175.281 176.600 -0.484 0.000 0.939 296 K CA -0.534 55.378 56.287 -0.625 0.000 0.809 296 K CB 1.567 33.644 32.500 -0.706 0.000 1.121 296 K HN 0.439 nan 8.250 nan 0.000 0.425 297 L N 3.271 124.160 121.223 -0.557 0.000 2.257 297 L HA 0.340 4.684 4.340 0.007 0.000 0.290 297 L C -0.033 176.620 176.870 -0.362 0.000 1.044 297 L CA -0.585 53.876 54.840 -0.633 0.000 0.810 297 L CB 1.093 42.361 42.059 -1.318 0.000 1.193 297 L HN 0.557 nan 8.230 nan 0.000 0.425 298 Q N 1.878 121.603 119.800 -0.124 0.000 2.256 298 Q HA 0.589 4.933 4.340 0.007 0.000 0.257 298 Q C 0.431 176.550 176.000 0.198 0.000 0.936 298 Q CA 0.327 56.144 55.803 0.023 0.000 0.903 298 Q CB 1.800 30.533 28.738 -0.010 0.000 1.263 298 Q HN 0.838 nan 8.270 nan 0.000 0.440 299 G N 2.398 111.292 108.800 0.157 0.000 3.758 299 G HA2 -0.090 3.874 3.960 0.007 0.000 0.206 299 G HA3 -0.090 3.874 3.960 0.007 0.000 0.206 299 G C -0.230 174.677 174.900 0.012 0.000 0.946 299 G CA -0.498 44.650 45.100 0.081 0.000 0.885 299 G HN 0.649 nan 8.290 nan 0.000 0.392 300 H N 1.349 120.501 119.070 0.137 0.000 2.757 300 H HA 0.372 4.932 4.556 0.006 0.000 0.370 300 H C 1.198 176.553 175.328 0.045 0.000 1.172 300 H CA 1.462 57.558 56.048 0.080 0.000 1.426 300 H CB 1.465 31.279 29.762 0.087 0.000 1.438 300 H HN 0.305 nan 8.280 nan 0.000 0.612 301 T N -1.718 112.941 114.554 0.175 0.000 3.182 301 T HA 0.174 4.528 4.350 0.007 0.000 0.277 301 T C 0.106 174.846 174.700 0.067 0.000 1.013 301 T CA -0.439 61.716 62.100 0.092 0.000 0.900 301 T CB 0.410 69.314 68.868 0.060 0.000 1.098 301 T HN 0.424 nan 8.240 nan 0.000 0.543 302 D N 0.006 120.444 120.400 0.064 0.000 2.677 302 D HA 0.343 4.988 4.640 0.007 0.000 0.298 302 D C -0.684 175.593 176.300 -0.038 0.000 1.250 302 D CA -0.669 53.332 54.000 0.002 0.000 0.888 302 D CB 2.170 42.955 40.800 -0.027 0.000 1.397 302 D HN -0.054 nan 8.370 nan 0.000 0.461 303 V N 1.090 120.948 119.914 -0.094 0.000 2.681 303 V HA -0.002 4.122 4.120 0.007 0.000 0.306 303 V C 0.390 176.380 176.094 -0.174 0.000 1.077 303 V CA 0.096 62.314 62.300 -0.136 0.000 1.224 303 V CB 0.590 32.224 31.823 -0.314 0.000 0.879 303 V HN 0.284 nan 8.190 nan 0.000 0.494 304 V N 7.460 127.299 119.914 -0.124 0.000 2.338 304 V HA 0.113 4.237 4.120 0.007 0.000 0.255 304 V C 0.962 176.993 176.094 -0.106 0.000 1.082 304 V CA 0.112 62.306 62.300 -0.177 0.000 0.951 304 V CB 0.551 32.307 31.823 -0.112 0.000 1.102 304 V HN 0.830 nan 8.190 nan 0.000 0.489 305 I N 3.948 124.442 120.570 -0.128 0.000 2.876 305 I HA 0.094 4.268 4.170 0.007 0.000 0.264 305 I C 1.035 177.211 176.117 0.099 0.000 1.204 305 I CA 1.056 62.331 61.300 -0.042 0.000 1.485 305 I CB 0.459 38.410 38.000 -0.081 0.000 1.103 305 I HN 0.605 nan 8.210 nan 0.000 0.446 306 S N -0.984 114.738 115.700 0.036 0.000 2.543 306 S HA 0.683 5.157 4.470 0.007 0.000 0.271 306 S C -0.505 174.066 174.600 -0.048 0.000 1.148 306 S CA -0.157 58.075 58.200 0.053 0.000 0.914 306 S CB 0.930 64.066 63.200 -0.107 0.000 1.096 306 S HN 0.292 nan 8.310 nan 0.000 0.471 307 T N 0.935 115.458 114.554 -0.052 0.000 2.903 307 T HA 0.930 5.284 4.350 0.007 0.000 0.299 307 T C -0.575 174.108 174.700 -0.028 0.000 1.093 307 T CA -0.718 61.366 62.100 -0.026 0.000 1.002 307 T CB 1.527 70.386 68.868 -0.015 0.000 1.127 307 T HN 1.275 nan 8.240 nan 0.000 0.488 308 A N 0.489 123.346 122.820 0.061 0.000 2.549 308 A HA 0.713 5.037 4.320 0.007 0.000 0.297 308 A C -0.741 177.084 177.584 0.402 0.000 1.061 308 A CA -0.880 51.261 52.037 0.173 0.000 0.690 308 A CB 1.184 20.230 19.000 0.076 0.000 1.287 308 A HN 1.086 nan 8.150 nan 0.000 0.402 309 C N 2.075 121.610 119.300 0.391 0.000 2.329 309 C HA 0.536 5.000 4.460 0.007 0.000 0.329 309 C C 0.444 175.558 174.990 0.208 0.000 1.275 309 C CA -0.526 58.688 59.018 0.326 0.000 1.726 309 C CB 0.281 28.171 27.740 0.250 0.000 2.291 309 C HN 0.916 nan 8.230 nan 0.000 0.514 310 H N 5.444 124.362 119.070 -0.253 0.000 2.897 310 H HA 0.054 4.613 4.556 0.006 0.000 0.347 310 H C -1.288 173.908 175.328 -0.221 0.000 1.068 310 H CA -0.366 55.241 56.048 -0.735 0.000 1.426 310 H CB 1.416 30.696 29.762 -0.803 0.000 1.410 310 H HN 0.484 nan 8.280 nan 0.000 0.597 311 P HA -0.106 nan 4.420 nan 0.000 0.220 311 P C 0.966 178.285 177.300 0.031 0.000 1.148 311 P CA 1.715 64.731 63.100 -0.140 0.000 0.803 311 P CB 0.385 31.962 31.700 -0.205 0.000 0.782 312 T N -5.980 108.701 114.554 0.211 0.000 2.964 312 T HA 0.179 4.533 4.350 0.007 0.000 0.250 312 T C 0.716 175.527 174.700 0.185 0.000 0.982 312 T CA -0.161 62.058 62.100 0.198 0.000 0.959 312 T CB 0.199 69.163 68.868 0.160 0.000 1.141 312 T HN -0.112 nan 8.240 nan 0.000 0.494 313 E N 2.310 122.647 120.200 0.227 0.000 2.232 313 E HA 0.402 4.756 4.350 0.007 0.000 0.264 313 E C -0.651 175.988 176.600 0.065 0.000 0.973 313 E CA -0.758 55.643 56.400 0.003 0.000 0.849 313 E CB 0.770 30.324 29.700 -0.243 0.000 1.198 313 E HN 0.182 nan 8.360 nan 0.000 0.407 314 N N 1.735 120.479 118.700 0.074 0.000 3.050 314 N HA 0.196 4.940 4.740 0.007 0.000 0.289 314 N C -0.458 175.216 175.510 0.273 0.000 1.209 314 N CA 0.278 53.433 53.050 0.175 0.000 1.154 314 N CB -0.204 38.313 38.487 0.050 0.000 1.444 314 N HN 0.287 nan 8.380 nan 0.000 0.529 315 I N 1.273 122.023 120.570 0.300 0.000 2.545 315 I HA 0.439 4.613 4.170 0.007 0.000 0.292 315 I C -0.136 176.217 176.117 0.393 0.000 1.040 315 I CA -0.705 60.805 61.300 0.350 0.000 1.068 315 I CB 2.124 40.172 38.000 0.079 0.000 1.251 315 I HN -0.057 nan 8.210 nan 0.000 0.424 316 I N 4.640 125.476 120.570 0.444 0.000 2.474 316 I HA 0.632 4.806 4.170 0.007 0.000 0.294 316 I C -0.018 176.428 176.117 0.548 0.000 1.005 316 I CA -0.564 60.942 61.300 0.344 0.000 1.113 316 I CB 2.040 39.965 38.000 -0.124 0.000 1.289 316 I HN 0.598 nan 8.210 nan 0.000 0.436 317 A N 4.407 127.516 122.820 0.482 0.000 2.317 317 A HA 0.822 5.146 4.320 0.007 0.000 0.327 317 A C -0.360 177.349 177.584 0.208 0.000 1.178 317 A CA -0.411 51.788 52.037 0.269 0.000 0.817 317 A CB 1.103 20.033 19.000 -0.118 0.000 1.189 317 A HN 0.712 nan 8.150 nan 0.000 0.489 318 S N 0.394 116.269 115.700 0.292 0.000 2.570 318 S HA 0.917 5.391 4.470 0.007 0.000 0.286 318 S C -0.498 174.184 174.600 0.135 0.000 1.099 318 S CA -0.111 58.234 58.200 0.242 0.000 0.913 318 S CB 1.854 65.341 63.200 0.479 0.000 1.085 318 S HN 2.149 nan 8.310 nan 0.000 0.480 319 A N 0.630 123.394 122.820 -0.093 0.000 2.539 319 A HA 0.990 5.314 4.320 0.007 0.000 0.296 319 A C -0.531 176.858 177.584 -0.325 0.000 1.073 319 A CA -0.555 51.382 52.037 -0.166 0.000 0.700 319 A CB 1.312 20.247 19.000 -0.108 0.000 1.296 319 A HN 1.873 nan 8.150 nan 0.000 0.405 320 A N 0.782 123.429 122.820 -0.289 0.000 2.479 320 A HA 0.822 5.146 4.320 0.007 0.000 0.296 320 A C -0.311 177.179 177.584 -0.156 0.000 1.121 320 A CA -0.622 51.243 52.037 -0.286 0.000 0.743 320 A CB 0.623 19.432 19.000 -0.318 0.000 1.323 320 A HN 0.882 nan 8.150 nan 0.000 0.415 321 L N -0.484 120.641 121.223 -0.162 0.000 2.598 321 L HA 0.225 4.569 4.340 0.007 0.000 0.202 321 L C 1.858 178.686 176.870 -0.071 0.000 1.190 321 L CA -0.076 54.679 54.840 -0.141 0.000 0.869 321 L CB 0.023 41.945 42.059 -0.229 0.000 1.529 321 L HN 1.056 nan 8.230 nan 0.000 0.520 322 E N 0.271 120.441 120.200 -0.051 0.000 2.171 322 E HA -0.259 4.095 4.350 0.007 0.000 0.197 322 E C 1.702 178.301 176.600 -0.002 0.000 0.997 322 E CA 1.416 57.806 56.400 -0.017 0.000 0.810 322 E CB -0.067 29.630 29.700 -0.005 0.000 0.738 322 E HN 0.497 nan 8.360 nan 0.000 0.467 323 N N -0.587 118.113 118.700 -0.000 0.000 2.512 323 N HA -0.147 4.597 4.740 0.007 0.000 0.183 323 N C 1.033 176.556 175.510 0.021 0.000 1.073 323 N CA 1.125 54.183 53.050 0.013 0.000 0.911 323 N CB 0.191 38.688 38.487 0.017 0.000 0.964 323 N HN 0.245 nan 8.380 nan 0.000 0.447 324 D N -0.037 120.377 120.400 0.023 0.000 3.239 324 D HA 0.035 4.679 4.640 0.007 0.000 0.265 324 D C 0.173 176.500 176.300 0.046 0.000 1.442 324 D CA 0.680 54.710 54.000 0.050 0.000 1.178 324 D CB 0.385 41.236 40.800 0.085 0.000 1.198 324 D HN -0.020 nan 8.370 nan 0.000 0.366 325 K N 0.331 120.750 120.400 0.032 0.000 3.407 325 K HA -0.138 4.186 4.320 0.007 0.000 0.312 325 K C -0.081 176.559 176.600 0.067 0.000 1.302 325 K CA 1.050 57.362 56.287 0.043 0.000 0.931 325 K CB -2.417 30.116 32.500 0.054 0.000 1.257 325 K HN 0.485 nan 8.250 nan 0.000 0.454 326 T N -1.541 113.055 114.554 0.069 0.000 2.950 326 T HA 0.765 5.119 4.350 0.007 0.000 0.288 326 T C 0.125 174.869 174.700 0.073 0.000 1.035 326 T CA -1.048 61.080 62.100 0.046 0.000 1.028 326 T CB 1.942 70.821 68.868 0.018 0.000 1.109 326 T HN 0.164 nan 8.240 nan 0.000 0.514 327 I N 1.145 121.680 120.570 -0.059 0.000 2.441 327 I HA 0.479 4.653 4.170 0.007 0.000 0.295 327 I C 0.147 176.207 176.117 -0.095 0.000 0.994 327 I CA -0.875 60.380 61.300 -0.075 0.000 1.144 327 I CB 1.872 39.679 38.000 -0.322 0.000 1.314 327 I HN 0.543 nan 8.210 nan 0.000 0.445 328 K N 6.161 126.565 120.400 0.006 0.000 2.259 328 K HA 0.716 5.040 4.320 0.007 0.000 0.249 328 K C -1.339 175.138 176.600 -0.205 0.000 0.942 328 K CA -0.718 55.418 56.287 -0.252 0.000 0.816 328 K CB 2.405 34.571 32.500 -0.557 0.000 1.155 328 K HN 0.418 nan 8.250 nan 0.000 0.428 329 L N 2.369 123.421 121.223 -0.285 0.000 2.341 329 L HA 0.534 4.878 4.340 0.007 0.000 0.278 329 L C -1.352 175.412 176.870 -0.178 0.000 1.005 329 L CA -0.773 54.062 54.840 -0.008 0.000 0.818 329 L CB 0.882 43.093 42.059 0.254 0.000 1.259 329 L HN 0.539 nan 8.230 nan 0.000 0.418 330 W N 2.763 124.166 121.300 0.172 0.000 2.819 330 W HA 0.664 5.327 4.660 0.006 0.000 0.337 330 W C -0.411 176.300 176.519 0.319 0.000 1.077 330 W CA -0.781 56.675 57.345 0.185 0.000 1.226 330 W CB 1.769 31.329 29.460 0.167 0.000 1.419 330 W HN 0.171 nan 8.180 nan 0.000 0.502 331 K N 1.477 122.144 120.400 0.446 0.000 2.427 331 K HA 0.746 5.070 4.320 0.007 0.000 0.252 331 K C -1.057 175.489 176.600 -0.091 0.000 0.931 331 K CA -0.445 55.963 56.287 0.202 0.000 0.793 331 K CB 2.199 34.753 32.500 0.090 0.000 1.211 331 K HN 0.325 nan 8.250 nan 0.000 0.426 332 S N 1.880 117.313 115.700 -0.445 0.000 2.599 332 S HA 0.373 4.847 4.470 0.007 0.000 0.294 332 S C -0.289 174.139 174.600 -0.287 0.000 1.094 332 S CA -0.687 57.145 58.200 -0.614 0.000 0.931 332 S CB 1.067 63.416 63.200 -1.417 0.000 1.093 332 S HN 0.684 nan 8.310 nan 0.000 0.488 333 D N 0.871 121.157 120.400 -0.190 0.000 2.323 333 D HA 0.122 4.766 4.640 0.007 0.000 0.209 333 D C 0.873 177.148 176.300 -0.042 0.000 0.973 333 D CA 0.752 54.698 54.000 -0.089 0.000 0.874 333 D CB -0.148 40.617 40.800 -0.059 0.000 0.930 333 D HN 0.618 nan 8.370 nan 0.000 0.521 334 C N 0.000 119.282 119.300 -0.029 0.000 2.653 334 C HA 0.000 4.464 4.460 0.007 0.000 0.325 334 C CA 0.000 59.081 59.018 0.104 0.000 1.963 334 C CB 0.000 27.830 27.740 0.149 0.000 2.134 334 C HN 0.000 nan 8.230 nan 0.000 0.568