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 3dnu_1_A DATA FIRST_RESID 2 DATA SEQUENCE PKLVTWXNNQ RVGELTKLAN GAHTFKYAPE WLASRYARPL SLSLPLQRGN DATA SEQUENCE ITSDAVFNFF DNLLPDSPIV RDRIVKRYHA KSRQPFDLLS EIGRDSVGAV DATA SEQUENCE TLIPEDETXX XXIXAWEKLT EARLEEVLTA YKAXXXXXXX XXXXDFRISV DATA SEQUENCE AGAQEKTALL RIGNDWCIPK GITPTTHIIK LPIXXXXXXX XXXXLSQSVD DATA SEQUENCE NEYYCLLLAK ELGLNVPDAE IIKAGNVRAL AVERFDRRWN AERTVLLRLP DATA SEQUENCE QEDXCQTFGL PSSVKYESDG GPGIARIXAF LXGSSEALKD RYDFXKFQVF DATA SEQUENCE QWLIGATQGH AKNFSVFIQA GGSYRLTPFY DIISAFPVLG GTGIHISDLK DATA SEQUENCE LAXGLNASKG KKTAIDKIYP RHFLATAKVL RFPEVQXHEI LSDFARXIPA DATA SEQUENCE ALDNVKTSLP TDFPENVVTA VESNVLRLHG RLSREY 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 2 P HA 0.000 nan 4.420 nan 0.000 0.216 2 P C 0.000 177.338 177.300 0.063 0.000 1.155 2 P CA 0.000 63.065 63.100 -0.058 0.000 0.800 2 P CB 0.000 31.751 31.700 0.085 0.000 0.726 3 K N -0.007 120.516 120.400 0.205 0.000 2.378 3 K HA 0.706 3.537 4.320 -2.483 0.000 0.252 3 K C -0.885 175.815 176.600 0.166 0.000 0.931 3 K CA -0.563 55.844 56.287 0.200 0.000 0.794 3 K CB 2.076 34.603 32.500 0.045 0.000 1.181 3 K HN 0.208 nan 8.250 nan 0.000 0.425 4 L N 3.307 124.572 121.223 0.070 0.000 2.298 4 L HA 0.364 3.214 4.340 -2.483 0.000 0.284 4 L C -0.488 176.359 176.870 -0.039 0.000 1.013 4 L CA -1.165 53.628 54.840 -0.079 0.000 0.824 4 L CB 1.720 43.590 42.059 -0.315 0.000 1.221 4 L HN 0.307 nan 8.230 nan 0.000 0.418 5 V N 2.444 122.366 119.914 0.014 0.000 2.555 5 V HA 0.148 2.778 4.120 -2.483 0.000 0.286 5 V C 0.532 176.614 176.094 -0.020 0.000 1.044 5 V CA -0.154 62.117 62.300 -0.048 0.000 1.026 5 V CB 1.185 33.015 31.823 0.012 0.000 0.981 5 V HN 0.702 nan 8.190 nan 0.000 0.480 6 T N 5.228 119.703 114.554 -0.132 0.000 2.733 6 T HA 0.417 3.277 4.350 -2.483 0.000 0.294 6 T C -0.517 174.051 174.700 -0.219 0.000 0.956 6 T CA -0.092 62.001 62.100 -0.013 0.000 0.987 6 T CB 0.329 69.299 68.868 0.171 0.000 0.920 6 T HN 0.613 nan 8.240 nan 0.000 0.470 10 N N -0.448 118.370 118.700 0.196 0.000 2.936 10 N HA -0.209 3.042 4.740 -2.483 0.000 0.236 10 N C -0.798 174.997 175.510 0.475 0.000 0.930 10 N CA 0.918 54.093 53.050 0.207 0.000 0.966 10 N CB -0.330 38.218 38.487 0.101 0.000 1.090 10 N HN 0.396 nan 8.380 nan 0.000 0.592 11 Q N 1.043 121.151 119.800 0.513 0.000 2.307 11 Q HA 0.273 3.124 4.340 -2.483 0.000 0.262 11 Q C -0.177 176.040 176.000 0.360 0.000 0.961 11 Q CA -0.353 55.739 55.803 0.481 0.000 0.882 11 Q CB 1.967 31.014 28.738 0.515 0.000 1.264 11 Q HN 0.203 nan 8.270 nan 0.000 0.446 12 R N 2.267 122.786 120.500 0.032 0.000 2.401 12 R HA 0.154 3.004 4.340 -2.483 0.000 0.299 12 R C 0.307 176.431 176.300 -0.293 0.000 1.064 12 R CA 0.048 55.794 56.100 -0.590 0.000 1.000 12 R CB 0.580 30.397 30.300 -0.805 0.000 0.973 12 R HN 0.434 nan 8.270 nan 0.000 0.438 13 V N 3.490 123.088 119.914 -0.526 0.000 2.672 13 V HA 0.293 2.923 4.120 -2.483 0.000 0.242 13 V C 1.079 176.974 176.094 -0.332 0.000 1.059 13 V CA 1.304 63.145 62.300 -0.765 0.000 1.081 13 V CB 0.361 31.669 31.823 -0.858 0.000 0.752 13 V HN 1.046 nan 8.190 nan 0.000 0.472 14 G N -0.496 108.109 108.800 -0.325 0.000 2.360 14 G HA2 0.386 2.856 3.960 -2.483 0.000 0.276 14 G HA3 0.386 2.856 3.960 -2.483 0.000 0.276 14 G C -1.865 172.733 174.900 -0.503 0.000 1.256 14 G CA -0.623 44.206 45.100 -0.452 0.000 0.890 14 G HN 0.184 nan 8.290 nan 0.000 0.486 15 E N -0.950 118.791 120.200 -0.765 0.000 2.314 15 E HA 0.540 3.401 4.350 -2.483 0.000 0.272 15 E C -1.483 174.839 176.600 -0.463 0.000 0.884 15 E CA -0.781 55.349 56.400 -0.450 0.000 0.753 15 E CB 3.021 32.542 29.700 -0.297 0.000 1.213 15 E HN 0.474 nan 8.360 nan 0.000 0.432 16 L N 1.712 122.858 121.223 -0.128 0.000 2.295 16 L HA 0.516 3.366 4.340 -2.483 0.000 0.285 16 L C -0.963 175.941 176.870 0.057 0.000 1.035 16 L CA 0.294 55.119 54.840 -0.025 0.000 0.806 16 L CB 1.605 43.511 42.059 -0.254 0.000 1.214 16 L HN 0.480 nan 8.230 nan 0.000 0.426 17 T N 4.612 119.183 114.554 0.028 0.000 2.863 17 T HA 0.404 3.264 4.350 -2.483 0.000 0.285 17 T C -0.893 173.701 174.700 -0.176 0.000 1.009 17 T CA -0.682 61.398 62.100 -0.034 0.000 0.989 17 T CB 1.446 70.266 68.868 -0.081 0.000 1.004 17 T HN 0.537 nan 8.240 nan 0.000 0.455 18 K N 3.618 123.740 120.400 -0.465 0.000 2.339 18 K HA 0.502 3.333 4.320 -2.483 0.000 0.264 18 K C -0.607 175.735 176.600 -0.430 0.000 0.986 18 K CA -0.594 55.291 56.287 -0.670 0.000 0.866 18 K CB 0.597 32.428 32.500 -1.116 0.000 1.103 18 K HN 0.520 nan 8.250 nan 0.000 0.441 19 L N 2.991 124.045 121.223 -0.280 0.000 2.453 19 L HA 0.205 3.055 4.340 -2.483 0.000 0.261 19 L C 1.653 178.427 176.870 -0.160 0.000 1.179 19 L CA -0.262 54.473 54.840 -0.175 0.000 0.813 19 L CB 0.968 42.966 42.059 -0.102 0.000 1.110 19 L HN 0.832 nan 8.230 nan 0.000 0.466 20 A N 1.663 124.412 122.820 -0.118 0.000 2.024 20 A HA -0.204 2.626 4.320 -2.483 0.000 0.220 20 A C 1.647 179.187 177.584 -0.074 0.000 1.164 20 A CA 1.957 53.937 52.037 -0.095 0.000 0.643 20 A CB -1.071 17.886 19.000 -0.071 0.000 0.806 20 A HN 0.986 nan 8.150 nan 0.000 0.451 21 N N -2.152 116.509 118.700 -0.065 0.000 2.461 21 N HA 0.280 3.531 4.740 -2.483 0.000 0.188 21 N C 1.078 176.561 175.510 -0.044 0.000 1.134 21 N CA 0.801 53.824 53.050 -0.046 0.000 0.878 21 N CB 0.077 38.543 38.487 -0.035 0.000 0.972 21 N HN 0.514 nan 8.380 nan 0.000 0.456 22 G N 0.055 108.816 108.800 -0.064 0.000 2.268 22 G HA2 -0.318 2.152 3.960 -2.483 0.000 0.240 22 G HA3 -0.318 2.152 3.960 -2.483 0.000 0.240 22 G C 0.295 175.204 174.900 0.015 0.000 1.010 22 G CA 0.009 45.085 45.100 -0.041 0.000 0.618 22 G HN 0.733 nan 8.290 nan 0.000 0.516 23 A N 0.331 123.158 122.820 0.013 0.000 2.445 23 A HA 0.585 3.416 4.320 -2.483 0.000 0.242 23 A C 0.082 177.738 177.584 0.120 0.000 1.075 23 A CA 0.385 52.484 52.037 0.104 0.000 0.777 23 A CB 0.097 19.127 19.000 0.049 0.000 1.013 23 A HN 0.655 nan 8.150 nan 0.000 0.493 24 H N 0.149 119.276 119.070 0.095 0.000 2.459 24 H HA 0.607 3.671 4.556 -2.487 0.000 0.332 24 H C 0.391 175.800 175.328 0.135 0.000 1.094 24 H CA 0.378 56.512 56.048 0.144 0.000 1.224 24 H CB 1.609 31.547 29.762 0.294 0.000 1.449 24 H HN 0.780 nan 8.280 nan 0.000 0.484 25 T N -0.097 114.564 114.554 0.179 0.000 2.906 25 T HA 0.631 3.491 4.350 -2.483 0.000 0.295 25 T C -1.033 173.766 174.700 0.166 0.000 1.061 25 T CA -0.894 61.297 62.100 0.151 0.000 1.000 25 T CB 1.635 70.539 68.868 0.061 0.000 1.103 25 T HN 0.339 nan 8.240 nan 0.000 0.486 26 F N 0.698 120.651 119.950 0.005 0.000 2.565 26 F HA 0.752 3.787 4.527 -2.487 0.000 0.313 26 F C -0.742 174.990 175.800 -0.114 0.000 1.091 26 F CA -0.885 57.073 58.000 -0.069 0.000 0.915 26 F CB 2.057 41.026 39.000 -0.052 0.000 1.208 26 F HN 0.841 nan 8.300 nan 0.000 0.453 27 K N 5.132 124.949 120.400 -0.971 0.000 2.507 27 K HA 0.350 3.180 4.320 -2.483 0.000 0.251 27 K C -1.737 174.397 176.600 -0.777 0.000 0.943 27 K CA -0.587 55.355 56.287 -0.574 0.000 0.794 27 K CB 1.195 33.511 32.500 -0.307 0.000 1.188 27 K HN 0.707 nan 8.250 nan 0.000 0.428 28 Y N 1.481 121.651 120.300 -0.216 0.000 2.397 28 Y HA 0.190 3.251 4.550 -2.481 0.000 0.335 28 Y C 0.842 176.693 175.900 -0.082 0.000 1.213 28 Y CA -0.053 58.007 58.100 -0.067 0.000 1.391 28 Y CB 1.066 39.629 38.460 0.171 0.000 1.293 28 Y HN 0.618 nan 8.280 nan 0.000 0.557 29 A N 5.164 128.056 122.820 0.119 0.000 2.401 29 A HA 0.258 3.088 4.320 -2.483 0.000 0.259 29 A C -1.765 175.914 177.584 0.159 0.000 1.103 29 A CA -1.420 50.658 52.037 0.068 0.000 0.789 29 A CB 0.213 19.218 19.000 0.008 0.000 1.035 29 A HN 0.622 nan 8.150 nan 0.000 0.491 30 P HA -0.228 nan 4.420 nan 0.000 0.216 30 P C 1.332 178.689 177.300 0.094 0.000 1.153 30 P CA 1.719 64.869 63.100 0.083 0.000 0.858 30 P CB 0.141 31.868 31.700 0.045 0.000 0.789 31 E N -0.972 119.290 120.200 0.102 0.000 2.150 31 E HA -0.213 2.647 4.350 -2.483 0.000 0.193 31 E C 2.056 178.749 176.600 0.154 0.000 0.985 31 E CA 1.002 57.465 56.400 0.104 0.000 0.814 31 E CB -1.440 28.319 29.700 0.098 0.000 0.752 31 E HN 0.449 nan 8.360 nan 0.000 0.466 32 W N 2.055 123.367 121.300 0.021 0.000 2.407 32 W HA -0.051 3.122 4.660 -2.478 0.000 0.305 32 W C 1.968 178.487 176.519 0.001 0.000 1.196 32 W CA 0.756 58.123 57.345 0.035 0.000 1.311 32 W CB -0.160 29.353 29.460 0.089 0.000 1.135 32 W HN 0.007 nan 8.180 nan 0.000 0.514 33 L N 1.190 122.504 121.223 0.152 0.000 2.191 33 L HA -0.181 2.669 4.340 -2.483 0.000 0.212 33 L C 2.715 179.540 176.870 -0.075 0.000 1.103 33 L CA 1.292 56.130 54.840 -0.003 0.000 0.769 33 L CB -1.122 40.967 42.059 0.051 0.000 0.908 33 L HN -0.055 nan 8.230 nan 0.000 0.438 34 A N -0.987 121.806 122.820 -0.044 0.000 2.066 34 A HA -0.074 2.757 4.320 -2.483 0.000 0.218 34 A C 1.549 179.067 177.584 -0.110 0.000 1.157 34 A CA 0.559 52.560 52.037 -0.060 0.000 0.670 34 A CB -0.263 18.723 19.000 -0.022 0.000 0.804 34 A HN 0.309 nan 8.150 nan 0.000 0.453 35 S N 0.032 115.633 115.700 -0.165 0.000 2.549 35 S HA 0.155 3.135 4.470 -2.483 0.000 0.283 35 S C 1.453 175.904 174.600 -0.248 0.000 1.320 35 S CA -0.026 58.055 58.200 -0.198 0.000 1.058 35 S CB 0.421 63.467 63.200 -0.256 0.000 0.882 35 S HN 0.602 nan 8.310 nan 0.000 0.498 36 R N 3.448 123.773 120.500 -0.291 0.000 2.285 36 R HA -0.042 2.808 4.340 -2.483 0.000 0.213 36 R C 0.315 176.304 176.300 -0.519 0.000 1.068 36 R CA 1.398 57.250 56.100 -0.413 0.000 1.004 36 R CB -0.382 29.603 30.300 -0.525 0.000 0.873 36 R HN 0.776 nan 8.270 nan 0.000 0.467 37 Y N 0.928 121.118 120.300 -0.183 0.000 2.607 37 Y HA 0.414 3.474 4.550 -2.483 0.000 0.266 37 Y C 0.903 176.632 175.900 -0.286 0.000 1.178 37 Y CA -0.553 57.435 58.100 -0.186 0.000 1.226 37 Y CB 0.566 38.932 38.460 -0.155 0.000 1.144 37 Y HN 0.137 nan 8.280 nan 0.000 0.528 38 A N 2.311 124.956 122.820 -0.292 0.000 2.520 38 A HA 0.360 3.191 4.320 -2.483 0.000 0.235 38 A C 0.485 177.930 177.584 -0.232 0.000 1.065 38 A CA -0.059 51.661 52.037 -0.528 0.000 0.764 38 A CB 0.122 18.793 19.000 -0.548 0.000 1.002 38 A HN 0.594 nan 8.150 nan 0.000 0.502 39 R N 2.073 122.517 120.500 -0.094 0.000 2.740 39 R HA 0.691 3.542 4.340 -2.483 0.000 0.273 39 R C -3.294 173.196 176.300 0.315 0.000 0.998 39 R CA -1.880 54.295 56.100 0.126 0.000 0.900 39 R CB 1.850 32.251 30.300 0.168 0.000 1.223 39 R HN 0.466 nan 8.270 nan 0.000 0.466 40 P HA 0.040 nan 4.420 nan 0.000 0.274 40 P C 0.356 177.752 177.300 0.159 0.000 1.237 40 P CA -0.618 62.584 63.100 0.171 0.000 0.793 40 P CB 0.959 32.706 31.700 0.079 0.000 0.977 41 L N 0.858 122.129 121.223 0.080 0.000 2.141 41 L HA 0.016 2.866 4.340 -2.483 0.000 0.209 41 L C 0.987 177.596 176.870 -0.436 0.000 1.094 41 L CA 1.873 56.551 54.840 -0.270 0.000 0.763 41 L CB -0.353 41.298 42.059 -0.681 0.000 0.908 41 L HN 0.538 nan 8.230 nan 0.000 0.437 42 S N -2.835 112.636 115.700 -0.382 0.000 2.550 42 S HA 0.329 3.309 4.470 -2.483 0.000 0.270 42 S C 0.385 174.907 174.600 -0.129 0.000 1.145 42 S CA -0.765 57.259 58.200 -0.293 0.000 0.852 42 S CB 0.676 63.552 63.200 -0.539 0.000 1.119 42 S HN 0.072 nan 8.310 nan 0.000 0.465 43 L N 2.671 123.843 121.223 -0.085 0.000 2.465 43 L HA 0.044 2.894 4.340 -2.483 0.000 0.224 43 L C 2.209 179.055 176.870 -0.039 0.000 1.145 43 L CA 1.187 56.000 54.840 -0.046 0.000 0.834 43 L CB -0.480 41.533 42.059 -0.077 0.000 0.944 43 L HN 0.805 nan 8.230 nan 0.000 0.451 44 S N -0.688 114.971 115.700 -0.068 0.000 2.593 44 S HA 0.135 3.115 4.470 -2.483 0.000 0.217 44 S C 0.835 175.421 174.600 -0.023 0.000 0.966 44 S CA -0.097 58.087 58.200 -0.027 0.000 0.914 44 S CB -0.021 63.173 63.200 -0.011 0.000 0.776 44 S HN 0.367 nan 8.310 nan 0.000 0.523 45 L N 2.722 123.911 121.223 -0.057 0.000 2.594 45 L HA 0.431 3.281 4.340 -2.483 0.000 0.245 45 L C -2.687 174.258 176.870 0.125 0.000 1.460 45 L CA -2.042 52.795 54.840 -0.006 0.000 0.865 45 L CB 1.169 43.109 42.059 -0.199 0.000 1.131 45 L HN 0.032 nan 8.230 nan 0.000 0.506 46 P HA -0.036 nan 4.420 nan 0.000 0.266 46 P C 0.036 177.402 177.300 0.110 0.000 1.193 46 P CA 0.037 63.193 63.100 0.092 0.000 0.770 46 P CB 0.955 32.698 31.700 0.072 0.000 0.836 47 L N 2.829 124.020 121.223 -0.053 0.000 2.540 47 L HA 0.025 2.875 4.340 -2.483 0.000 0.276 47 L C 1.246 178.095 176.870 -0.035 0.000 1.212 47 L CA 0.894 55.583 54.840 -0.250 0.000 0.893 47 L CB -0.486 41.428 42.059 -0.242 0.000 1.138 47 L HN 0.567 nan 8.230 nan 0.000 0.491 48 Q N 2.149 121.978 119.800 0.049 0.000 2.702 48 Q HA 0.340 3.190 4.340 -2.483 0.000 0.289 48 Q C -0.575 175.529 176.000 0.174 0.000 0.923 48 Q CA -1.019 54.855 55.803 0.118 0.000 0.787 48 Q CB 1.337 30.165 28.738 0.150 0.000 1.476 48 Q HN 0.404 nan 8.270 nan 0.000 0.402 49 R N 0.210 120.780 120.500 0.118 0.000 2.173 49 R HA 0.181 3.031 4.340 -2.483 0.000 0.208 49 R C 0.919 177.277 176.300 0.098 0.000 1.035 49 R CA 0.980 57.145 56.100 0.108 0.000 1.004 49 R CB 0.282 30.620 30.300 0.064 0.000 0.917 49 R HN 0.649 nan 8.270 nan 0.000 0.462 50 G N 0.545 109.401 108.800 0.092 0.000 2.557 50 G HA2 0.119 2.589 3.960 -2.483 0.000 0.292 50 G HA3 0.119 2.589 3.960 -2.483 0.000 0.292 50 G C -0.461 174.479 174.900 0.067 0.000 1.237 50 G CA -0.694 44.446 45.100 0.065 0.000 0.978 50 G HN 0.076 nan 8.290 nan 0.000 0.498 51 N N -0.323 118.399 118.700 0.037 0.000 2.492 51 N HA 0.070 3.320 4.740 -2.483 0.000 0.262 51 N C -0.240 175.313 175.510 0.071 0.000 1.202 51 N CA 0.473 53.539 53.050 0.027 0.000 0.926 51 N CB 1.353 39.846 38.487 0.009 0.000 1.078 51 N HN 0.229 nan 8.380 nan 0.000 0.454 52 I N 1.071 121.703 120.570 0.104 0.000 2.336 52 I HA 0.121 2.801 4.170 -2.483 0.000 0.292 52 I C 1.277 177.473 176.117 0.132 0.000 0.991 52 I CA -0.318 61.063 61.300 0.135 0.000 1.227 52 I CB 1.490 39.601 38.000 0.185 0.000 1.366 52 I HN 0.569 nan 8.210 nan 0.000 0.466 53 T N -0.507 114.114 114.554 0.112 0.000 3.043 53 T HA 0.114 2.974 4.350 -2.483 0.000 0.272 53 T C 0.676 175.443 174.700 0.112 0.000 0.990 53 T CA -0.351 61.814 62.100 0.108 0.000 0.897 53 T CB -0.040 68.873 68.868 0.074 0.000 1.111 53 T HN 0.588 nan 8.240 nan 0.000 0.529 54 S N 1.405 117.173 115.700 0.113 0.000 2.580 54 S HA 0.126 3.107 4.470 -2.483 0.000 0.266 54 S C 0.625 175.303 174.600 0.130 0.000 1.354 54 S CA -0.364 57.899 58.200 0.104 0.000 1.008 54 S CB 0.454 63.711 63.200 0.095 0.000 0.898 54 S HN 0.147 nan 8.310 nan 0.000 0.555 55 D N 1.088 121.555 120.400 0.112 0.000 2.310 55 D HA -0.006 3.145 4.640 -2.483 0.000 0.212 55 D C 2.037 178.444 176.300 0.178 0.000 0.965 55 D CA 1.258 55.341 54.000 0.138 0.000 0.879 55 D CB -0.655 40.203 40.800 0.097 0.000 0.921 55 D HN 0.712 nan 8.370 nan 0.000 0.510 56 A N 0.498 123.404 122.820 0.143 0.000 2.019 56 A HA -0.123 2.707 4.320 -2.483 0.000 0.219 56 A C 2.473 180.163 177.584 0.176 0.000 1.164 56 A CA 0.829 52.947 52.037 0.134 0.000 0.644 56 A CB -0.456 18.598 19.000 0.090 0.000 0.805 56 A HN 0.140 nan 8.150 nan 0.000 0.449 57 V N -1.321 118.724 119.914 0.218 0.000 2.244 57 V HA -0.231 2.399 4.120 -2.483 0.000 0.244 57 V C 2.220 178.563 176.094 0.414 0.000 1.042 57 V CA 2.144 64.635 62.300 0.319 0.000 1.006 57 V CB -0.975 31.054 31.823 0.344 0.000 0.641 57 V HN 0.644 nan 8.190 nan 0.000 0.446 58 F N 1.828 121.884 119.950 0.177 0.000 2.095 58 F HA -0.227 2.813 4.527 -2.479 0.000 0.298 58 F C 2.350 178.189 175.800 0.065 0.000 1.104 58 F CA 2.119 60.136 58.000 0.029 0.000 1.232 58 F CB -0.417 38.498 39.000 -0.141 0.000 0.987 58 F HN 0.194 nan 8.300 nan 0.000 0.475 59 N N 0.170 118.967 118.700 0.161 0.000 2.104 59 N HA -0.238 3.012 4.740 -2.483 0.000 0.190 59 N C 1.842 177.305 175.510 -0.080 0.000 1.024 59 N CA 1.650 54.723 53.050 0.038 0.000 0.853 59 N CB -1.101 37.455 38.487 0.115 0.000 1.008 59 N HN 0.418 nan 8.380 nan 0.000 0.424 60 F N 0.837 120.698 119.950 -0.147 0.000 2.069 60 F HA -0.149 2.889 4.527 -2.482 0.000 0.298 60 F C 1.889 177.443 175.800 -0.411 0.000 1.113 60 F CA 1.440 59.254 58.000 -0.310 0.000 1.214 60 F CB -0.527 38.199 39.000 -0.457 0.000 0.978 60 F HN -0.086 nan 8.300 nan 0.000 0.474 61 F N 0.339 120.169 119.950 -0.201 0.000 2.259 61 F HA -0.105 2.928 4.527 -2.490 0.000 0.298 61 F C 2.265 177.824 175.800 -0.401 0.000 1.088 61 F CA 1.489 59.313 58.000 -0.293 0.000 1.358 61 F CB -0.792 38.150 39.000 -0.096 0.000 1.040 61 F HN 0.042 nan 8.300 nan 0.000 0.505 62 D N -0.007 120.179 120.400 -0.358 0.000 2.144 62 D HA -0.166 2.984 4.640 -2.483 0.000 0.200 62 D C 1.805 177.932 176.300 -0.288 0.000 0.978 62 D CA 1.058 54.815 54.000 -0.406 0.000 0.833 62 D CB -0.212 40.228 40.800 -0.600 0.000 0.961 62 D HN -0.013 nan 8.370 nan 0.000 0.470 63 N N -0.149 118.351 118.700 -0.332 0.000 2.573 63 N HA -0.044 3.206 4.740 -2.483 0.000 0.187 63 N C 1.377 176.689 175.510 -0.329 0.000 1.107 63 N CA 0.229 53.097 53.050 -0.304 0.000 0.918 63 N CB 0.101 38.395 38.487 -0.323 0.000 0.966 63 N HN 0.381 nan 8.380 nan 0.000 0.448 64 L N -0.049 120.953 121.223 -0.369 0.000 2.418 64 L HA 0.116 2.966 4.340 -2.483 0.000 0.218 64 L C 0.668 177.429 176.870 -0.182 0.000 1.125 64 L CA 0.345 55.006 54.840 -0.298 0.000 0.835 64 L CB 0.039 41.927 42.059 -0.286 0.000 0.953 64 L HN -0.010 nan 8.230 nan 0.000 0.454 65 L N -0.632 120.496 121.223 -0.157 0.000 2.352 65 L HA 0.396 3.246 4.340 -2.483 0.000 0.269 65 L C -2.162 174.660 176.870 -0.079 0.000 1.034 65 L CA -2.129 52.649 54.840 -0.104 0.000 0.806 65 L CB 0.626 42.630 42.059 -0.091 0.000 1.244 65 L HN -0.290 nan 8.230 nan 0.000 0.447 66 P HA 0.002 nan 4.420 nan 0.000 0.266 66 P C -0.472 176.814 177.300 -0.023 0.000 1.195 66 P CA -0.003 63.082 63.100 -0.025 0.000 0.768 66 P CB 0.552 32.250 31.700 -0.003 0.000 0.838 67 D N -0.276 120.115 120.400 -0.016 0.000 2.178 67 D HA -0.077 3.073 4.640 -2.483 0.000 0.202 67 D C 0.766 177.068 176.300 0.003 0.000 0.974 67 D CA 1.161 55.153 54.000 -0.014 0.000 0.841 67 D CB -0.241 40.550 40.800 -0.015 0.000 0.953 67 D HN 0.263 nan 8.370 nan 0.000 0.478 68 S N 0.646 116.352 115.700 0.011 0.000 2.510 68 S HA 0.096 3.076 4.470 -2.483 0.000 0.279 68 S C -1.740 172.869 174.600 0.016 0.000 1.284 68 S CA -1.311 56.899 58.200 0.017 0.000 1.059 68 S CB 1.430 64.643 63.200 0.022 0.000 0.901 68 S HN -0.201 nan 8.310 nan 0.000 0.491 69 P HA -0.017 nan 4.420 nan 0.000 0.219 69 P C 0.986 178.295 177.300 0.014 0.000 1.150 69 P CA 0.698 63.808 63.100 0.018 0.000 0.814 69 P CB 0.076 31.787 31.700 0.019 0.000 0.787 70 I N -1.327 119.251 120.570 0.013 0.000 2.252 70 I HA -0.179 2.501 4.170 -2.483 0.000 0.245 70 I C 2.273 178.395 176.117 0.009 0.000 1.102 70 I CA 1.412 62.718 61.300 0.009 0.000 1.385 70 I CB -1.332 36.673 38.000 0.009 0.000 1.064 70 I HN -0.195 nan 8.210 nan 0.000 0.414 71 V N 0.532 120.454 119.914 0.015 0.000 2.343 71 V HA -0.256 2.374 4.120 -2.483 0.000 0.247 71 V C 2.603 178.706 176.094 0.015 0.000 1.051 71 V CA 1.771 64.082 62.300 0.018 0.000 1.036 71 V CB -0.753 31.087 31.823 0.027 0.000 0.654 71 V HN 0.363 nan 8.190 nan 0.000 0.451 72 R N -0.092 120.417 120.500 0.015 0.000 2.120 72 R HA -0.155 2.695 4.340 -2.483 0.000 0.234 72 R C 2.011 178.321 176.300 0.017 0.000 1.123 72 R CA 1.559 57.670 56.100 0.018 0.000 0.975 72 R CB -0.404 29.908 30.300 0.020 0.000 0.866 72 R HN 0.527 nan 8.270 nan 0.000 0.446 73 D N 0.252 120.658 120.400 0.010 0.000 2.144 73 D HA -0.112 3.038 4.640 -2.483 0.000 0.200 73 D C 1.949 178.243 176.300 -0.010 0.000 0.978 73 D CA 1.042 55.043 54.000 0.001 0.000 0.833 73 D CB -0.075 40.723 40.800 -0.004 0.000 0.961 73 D HN 0.190 nan 8.370 nan 0.000 0.470 74 R N 0.240 120.731 120.500 -0.015 0.000 2.092 74 R HA -0.012 2.838 4.340 -2.483 0.000 0.231 74 R C 2.520 178.800 176.300 -0.033 0.000 1.119 74 R CA 0.539 56.615 56.100 -0.040 0.000 0.970 74 R CB -0.285 29.983 30.300 -0.052 0.000 0.864 74 R HN 0.278 nan 8.270 nan 0.000 0.440 75 I N 0.429 121.010 120.570 0.017 0.000 2.179 75 I HA -0.254 2.426 4.170 -2.483 0.000 0.242 75 I C 2.345 178.543 176.117 0.136 0.000 1.088 75 I CA 1.160 62.520 61.300 0.100 0.000 1.357 75 I CB -0.306 37.744 38.000 0.084 0.000 1.051 75 I HN -0.069 nan 8.210 nan 0.000 0.409 76 V N 1.157 121.111 119.914 0.067 0.000 2.332 76 V HA -0.307 2.323 4.120 -2.483 0.000 0.248 76 V C 2.524 178.625 176.094 0.013 0.000 1.055 76 V CA 2.147 64.481 62.300 0.057 0.000 1.038 76 V CB -0.712 31.125 31.823 0.023 0.000 0.651 76 V HN 0.397 nan 8.190 nan 0.000 0.450 77 K N 0.489 120.868 120.400 -0.036 0.000 2.057 77 K HA -0.149 2.681 4.320 -2.483 0.000 0.207 77 K C 2.216 178.757 176.600 -0.098 0.000 1.049 77 K CA 1.509 57.736 56.287 -0.100 0.000 0.931 77 K CB -0.300 32.145 32.500 -0.093 0.000 0.714 77 K HN 0.336 nan 8.250 nan 0.000 0.440 78 R N -0.874 119.558 120.500 -0.114 0.000 2.075 78 R HA -0.128 2.723 4.340 -2.483 0.000 0.230 78 R C 1.642 177.789 176.300 -0.255 0.000 1.140 78 R CA 2.053 57.982 56.100 -0.286 0.000 0.928 78 R CB -0.512 29.447 30.300 -0.568 0.000 0.834 78 R HN 0.309 nan 8.270 nan 0.000 0.429 79 Y N -0.520 119.808 120.300 0.047 0.000 2.495 79 Y HA 0.121 4.661 4.550 -0.018 0.000 0.293 79 Y C -0.246 175.765 175.900 0.184 0.000 1.186 79 Y CA -0.138 58.016 58.100 0.090 0.000 1.266 79 Y CB -0.468 38.012 38.460 0.033 0.000 1.101 79 Y HN 0.188 nan 8.280 nan 0.000 0.517 80 H N -0.765 118.355 119.070 0.082 0.000 2.713 80 H HA -0.139 2.918 4.556 -2.498 0.000 0.311 80 H C 0.786 176.162 175.328 0.080 0.000 1.175 80 H CA -0.388 55.696 56.048 0.061 0.000 1.143 80 H CB -1.311 28.479 29.762 0.046 0.000 1.434 80 H HN 0.485 nan 8.280 nan 0.000 0.418 81 A N 0.420 123.338 122.820 0.163 0.000 2.507 81 A HA 0.041 2.871 4.320 -2.483 0.000 0.235 81 A C 1.599 179.240 177.584 0.095 0.000 1.070 81 A CA 0.584 52.694 52.037 0.122 0.000 0.768 81 A CB 0.381 19.438 19.000 0.096 0.000 1.011 81 A HN 0.575 nan 8.150 nan 0.000 0.502 82 K N 0.266 120.723 120.400 0.095 0.000 2.097 82 K HA -0.070 2.760 4.320 -2.483 0.000 0.206 82 K C 0.890 177.531 176.600 0.067 0.000 1.049 82 K CA 1.636 57.973 56.287 0.083 0.000 0.933 82 K CB -0.189 32.366 32.500 0.091 0.000 0.717 82 K HN 0.904 nan 8.250 nan 0.000 0.442 83 S N -1.681 114.064 115.700 0.075 0.000 2.757 83 S HA 0.322 3.302 4.470 -2.483 0.000 0.285 83 S C 0.066 174.708 174.600 0.070 0.000 1.196 83 S CA -1.025 57.214 58.200 0.065 0.000 0.856 83 S CB 1.380 64.622 63.200 0.070 0.000 1.212 83 S HN 0.027 nan 8.310 nan 0.000 0.516 84 R N 0.004 120.544 120.500 0.066 0.000 2.276 84 R HA 0.238 3.088 4.340 -2.483 0.000 0.196 84 R C 0.171 176.527 176.300 0.093 0.000 0.961 84 R CA -0.019 56.121 56.100 0.066 0.000 1.024 84 R CB -0.034 30.298 30.300 0.053 0.000 0.940 84 R HN 0.527 nan 8.270 nan 0.000 0.480 85 Q N 0.567 120.442 119.800 0.124 0.000 2.386 85 Q HA -0.014 2.836 4.340 -2.483 0.000 0.282 85 Q C -1.777 174.338 176.000 0.192 0.000 1.050 85 Q CA -0.914 55.001 55.803 0.186 0.000 0.918 85 Q CB 0.615 29.486 28.738 0.221 0.000 1.266 85 Q HN -0.057 nan 8.270 nan 0.000 0.423 86 P HA -0.179 nan 4.420 nan 0.000 0.215 86 P C 1.149 178.541 177.300 0.153 0.000 1.157 86 P CA 1.201 64.366 63.100 0.109 0.000 0.874 86 P CB -0.123 31.555 31.700 -0.035 0.000 0.790 87 F N 0.737 120.777 119.950 0.149 0.000 2.161 87 F HA -0.217 2.828 4.527 -2.469 0.000 0.300 87 F C 1.590 177.408 175.800 0.030 0.000 1.089 87 F CA 1.651 59.702 58.000 0.084 0.000 1.282 87 F CB -0.375 38.672 39.000 0.079 0.000 1.010 87 F HN -0.124 nan 8.300 nan 0.000 0.485 88 D N 0.378 120.967 120.400 0.316 0.000 2.224 88 D HA -0.090 3.060 4.640 -2.483 0.000 0.205 88 D C 2.410 178.732 176.300 0.036 0.000 0.965 88 D CA 0.998 55.110 54.000 0.186 0.000 0.852 88 D CB -0.263 40.653 40.800 0.194 0.000 0.947 88 D HN 0.368 nan 8.370 nan 0.000 0.494 89 L N 0.264 121.499 121.223 0.021 0.000 2.072 89 L HA -0.063 2.788 4.340 -2.483 0.000 0.205 89 L C 2.475 179.281 176.870 -0.108 0.000 1.079 89 L CA 0.589 55.409 54.840 -0.033 0.000 0.752 89 L CB -0.288 41.761 42.059 -0.016 0.000 0.906 89 L HN -0.013 nan 8.230 nan 0.000 0.436 90 L N -0.958 120.189 121.223 -0.127 0.000 2.275 90 L HA -0.138 2.713 4.340 -2.483 0.000 0.215 90 L C 2.516 179.253 176.870 -0.222 0.000 1.119 90 L CA 0.592 55.331 54.840 -0.170 0.000 0.790 90 L CB -0.362 41.598 42.059 -0.165 0.000 0.919 90 L HN 0.177 nan 8.230 nan 0.000 0.443 91 S N -0.673 114.872 115.700 -0.258 0.000 2.474 91 S HA -0.095 2.885 4.470 -2.483 0.000 0.235 91 S C 1.675 176.189 174.600 -0.144 0.000 0.997 91 S CA 0.880 58.946 58.200 -0.223 0.000 0.949 91 S CB -0.011 63.090 63.200 -0.165 0.000 0.766 91 S HN 0.431 nan 8.310 nan 0.000 0.517 92 E N 0.805 120.900 120.200 -0.175 0.000 2.256 92 E HA 0.188 3.048 4.350 -2.483 0.000 0.198 92 E C 1.650 178.003 176.600 -0.412 0.000 0.908 92 E CA 0.545 56.790 56.400 -0.259 0.000 0.915 92 E CB 0.024 29.550 29.700 -0.291 0.000 0.890 92 E HN 0.673 nan 8.360 nan 0.000 0.484 93 I N -2.908 117.441 120.570 -0.369 0.000 4.081 93 I HA 0.452 3.132 4.170 -2.483 0.000 0.333 93 I C 1.396 177.409 176.117 -0.173 0.000 1.413 93 I CA 0.065 61.164 61.300 -0.336 0.000 1.110 93 I CB 0.475 38.265 38.000 -0.351 0.000 1.082 93 I HN -0.138 nan 8.210 nan 0.000 0.402 94 G N 1.166 109.883 108.800 -0.139 0.000 2.776 94 G HA2 -0.062 2.408 3.960 -2.483 0.000 0.209 94 G HA3 -0.062 2.408 3.960 -2.483 0.000 0.209 94 G C 1.582 176.463 174.900 -0.033 0.000 1.145 94 G CA -0.059 44.995 45.100 -0.077 0.000 0.791 94 G HN 0.342 nan 8.290 nan 0.000 0.530 95 R N -0.308 120.169 120.500 -0.037 0.000 2.081 95 R HA -0.048 2.803 4.340 -2.483 0.000 0.235 95 R C 0.017 176.319 176.300 0.003 0.000 1.131 95 R CA 1.265 57.359 56.100 -0.009 0.000 0.960 95 R CB 0.084 30.380 30.300 -0.007 0.000 0.856 95 R HN 0.342 nan 8.270 nan 0.000 0.436 96 D N 0.025 120.423 120.400 -0.003 0.000 2.440 96 D HA 0.217 3.367 4.640 -2.483 0.000 0.252 96 D C -1.303 174.982 176.300 -0.025 0.000 1.180 96 D CA -0.303 53.695 54.000 -0.002 0.000 0.894 96 D CB 1.297 42.111 40.800 0.022 0.000 1.111 96 D HN -0.044 nan 8.370 nan 0.000 0.544 97 S N 1.047 116.728 115.700 -0.032 0.000 2.806 97 S HA 0.533 3.514 4.470 -2.483 0.000 0.315 97 S C -0.332 174.220 174.600 -0.080 0.000 1.127 97 S CA -0.868 57.296 58.200 -0.059 0.000 0.918 97 S CB 1.333 64.501 63.200 -0.054 0.000 1.240 97 S HN 0.270 nan 8.310 nan 0.000 0.552 98 V N 1.743 121.588 119.914 -0.115 0.000 2.843 98 V HA 0.491 3.121 4.120 -2.483 0.000 0.305 98 V C 1.265 177.302 176.094 -0.095 0.000 1.065 98 V CA 1.414 63.628 62.300 -0.144 0.000 1.116 98 V CB -0.210 31.501 31.823 -0.187 0.000 0.968 98 V HN 1.313 nan 8.190 nan 0.000 0.487 99 G N 3.764 112.520 108.800 -0.073 0.000 2.539 99 G HA2 0.023 2.493 3.960 -2.483 0.000 0.256 99 G HA3 0.023 2.493 3.960 -2.483 0.000 0.256 99 G C 0.519 175.436 174.900 0.028 0.000 1.233 99 G CA 0.059 45.164 45.100 0.008 0.000 0.936 99 G HN 1.783 nan 8.290 nan 0.000 0.571 100 A N -0.697 122.162 122.820 0.065 0.000 2.470 100 A HA 0.634 3.464 4.320 -2.483 0.000 0.251 100 A C 1.092 178.723 177.584 0.080 0.000 1.245 100 A CA 1.324 53.405 52.037 0.073 0.000 0.932 100 A CB -0.238 18.825 19.000 0.104 0.000 1.037 100 A HN 2.285 nan 8.150 nan 0.000 0.522 101 V N -0.771 119.187 119.914 0.073 0.000 2.470 101 V HA 0.525 3.155 4.120 -2.483 0.000 0.276 101 V C -0.253 175.900 176.094 0.099 0.000 1.040 101 V CA 0.133 62.490 62.300 0.095 0.000 1.008 101 V CB 0.361 32.252 31.823 0.114 0.000 0.990 101 V HN 0.138 nan 8.190 nan 0.000 0.477 102 T N 7.521 122.161 114.554 0.144 0.000 2.791 102 T HA 0.627 3.487 4.350 -2.483 0.000 0.288 102 T C -0.346 174.476 174.700 0.204 0.000 0.999 102 T CA -0.243 61.942 62.100 0.141 0.000 0.952 102 T CB 0.877 69.827 68.868 0.136 0.000 0.938 102 T HN 0.654 nan 8.240 nan 0.000 0.444 103 L N 5.017 126.318 121.223 0.129 0.000 2.296 103 L HA 0.659 3.510 4.340 -2.483 0.000 0.286 103 L C -0.520 176.395 176.870 0.075 0.000 1.023 103 L CA -0.717 54.190 54.840 0.111 0.000 0.812 103 L CB 1.250 43.324 42.059 0.024 0.000 1.223 103 L HN 0.502 nan 8.230 nan 0.000 0.421 104 I N 4.153 124.804 120.570 0.136 0.000 2.533 104 I HA 0.373 3.053 4.170 -2.483 0.000 0.290 104 I C -2.377 173.790 176.117 0.082 0.000 1.056 104 I CA -2.155 59.202 61.300 0.095 0.000 1.057 104 I CB 2.587 40.660 38.000 0.123 0.000 1.240 104 I HN 0.288 nan 8.210 nan 0.000 0.423 105 P HA -0.052 nan 4.420 nan 0.000 0.265 105 P C 0.444 177.788 177.300 0.073 0.000 1.187 105 P CA 0.209 63.330 63.100 0.034 0.000 0.766 105 P CB 0.758 32.474 31.700 0.025 0.000 0.820 106 E N 2.853 123.097 120.200 0.074 0.000 2.153 106 E HA -0.212 2.648 4.350 -2.483 0.000 0.194 106 E C 0.868 177.508 176.600 0.067 0.000 0.988 106 E CA 1.493 57.938 56.400 0.075 0.000 0.811 106 E CB -0.513 29.219 29.700 0.054 0.000 0.746 106 E HN 0.460 nan 8.360 nan 0.000 0.466 107 D N -0.125 120.310 120.400 0.057 0.000 2.332 107 D HA -0.080 3.070 4.640 -2.483 0.000 0.244 107 D C 0.034 176.360 176.300 0.043 0.000 1.136 107 D CA 0.116 54.143 54.000 0.046 0.000 0.884 107 D CB -0.038 40.786 40.800 0.041 0.000 0.906 107 D HN 0.124 nan 8.370 nan 0.000 0.520 108 E N 0.233 120.465 120.200 0.052 0.000 2.227 108 E HA 0.386 3.246 4.350 -2.483 0.000 0.268 108 E C -0.854 175.773 176.600 0.046 0.000 0.907 108 E CA -0.609 55.815 56.400 0.040 0.000 0.786 108 E CB 1.823 31.543 29.700 0.034 0.000 1.191 108 E HN -0.159 nan 8.360 nan 0.000 0.411 117 W N 0.016 121.329 121.300 0.022 0.000 2.959 117 W HA 0.792 3.958 4.660 -2.490 0.000 0.358 117 W C -1.080 175.443 176.519 0.007 0.000 1.228 117 W CA -0.356 56.999 57.345 0.017 0.000 1.183 117 W CB 0.898 30.380 29.460 0.036 0.000 1.467 117 W HN 0.877 nan 8.180 nan 0.000 0.578 118 E N 2.353 122.711 120.200 0.264 0.000 2.191 118 E HA 0.251 3.111 4.350 -2.483 0.000 0.263 118 E C -0.873 175.863 176.600 0.226 0.000 0.881 118 E CA -0.849 55.635 56.400 0.140 0.000 0.757 118 E CB 1.491 31.225 29.700 0.057 0.000 1.147 118 E HN 0.479 nan 8.360 nan 0.000 0.414 119 K N 5.065 125.597 120.400 0.219 0.000 2.270 119 K HA 0.218 3.048 4.320 -2.483 0.000 0.276 119 K C -0.755 175.914 176.600 0.115 0.000 1.023 119 K CA -0.291 56.113 56.287 0.195 0.000 0.955 119 K CB 0.561 33.162 32.500 0.168 0.000 0.975 119 K HN 0.525 nan 8.250 nan 0.000 0.471 120 L N 3.689 124.979 121.223 0.111 0.000 2.309 120 L HA 0.269 3.119 4.340 -2.483 0.000 0.282 120 L C 0.612 177.533 176.870 0.085 0.000 1.036 120 L CA -0.917 53.975 54.840 0.087 0.000 0.806 120 L CB 1.664 43.780 42.059 0.095 0.000 1.220 120 L HN 0.828 nan 8.230 nan 0.000 0.429 121 T N -2.454 112.138 114.554 0.063 0.000 2.828 121 T HA 0.068 2.928 4.350 -2.483 0.000 0.290 121 T C 0.920 175.658 174.700 0.063 0.000 1.019 121 T CA -0.575 61.559 62.100 0.056 0.000 1.031 121 T CB 1.394 70.286 68.868 0.040 0.000 1.001 121 T HN 0.732 nan 8.240 nan 0.000 0.531 122 E N 0.529 120.765 120.200 0.060 0.000 2.118 122 E HA -0.197 2.664 4.350 -2.483 0.000 0.195 122 E C 2.282 178.909 176.600 0.045 0.000 0.992 122 E CA 1.204 57.640 56.400 0.060 0.000 0.804 122 E CB -0.467 29.263 29.700 0.050 0.000 0.741 122 E HN 0.810 nan 8.360 nan 0.000 0.458 123 A N 1.091 123.933 122.820 0.037 0.000 1.898 123 A HA -0.167 2.663 4.320 -2.483 0.000 0.216 123 A C 2.166 179.770 177.584 0.034 0.000 1.181 123 A CA 1.452 53.508 52.037 0.031 0.000 0.620 123 A CB -0.435 18.581 19.000 0.026 0.000 0.819 123 A HN 0.150 nan 8.150 nan 0.000 0.442 124 R N -1.032 119.490 120.500 0.037 0.000 2.148 124 R HA -0.045 2.805 4.340 -2.483 0.000 0.223 124 R C 1.983 178.308 176.300 0.042 0.000 1.088 124 R CA 1.145 57.267 56.100 0.037 0.000 0.985 124 R CB -0.279 30.041 30.300 0.033 0.000 0.880 124 R HN 0.461 nan 8.270 nan 0.000 0.451 125 L N 1.314 122.565 121.223 0.046 0.000 2.027 125 L HA -0.125 2.725 4.340 -2.483 0.000 0.206 125 L C 2.080 178.964 176.870 0.024 0.000 1.074 125 L CA 1.949 56.811 54.840 0.036 0.000 0.745 125 L CB -0.583 41.505 42.059 0.048 0.000 0.898 125 L HN 0.191 nan 8.230 nan 0.000 0.433 126 E N -0.631 119.585 120.200 0.025 0.000 2.085 126 E HA -0.305 2.555 4.350 -2.483 0.000 0.194 126 E C 2.102 178.727 176.600 0.041 0.000 0.994 126 E CA 1.521 57.934 56.400 0.022 0.000 0.801 126 E CB -0.151 29.561 29.700 0.020 0.000 0.743 126 E HN 0.688 nan 8.360 nan 0.000 0.453 127 E N -0.159 120.070 120.200 0.048 0.000 2.031 127 E HA -0.175 2.685 4.350 -2.483 0.000 0.193 127 E C 2.157 178.818 176.600 0.102 0.000 0.994 127 E CA 1.402 57.838 56.400 0.060 0.000 0.800 127 E CB 0.113 29.844 29.700 0.050 0.000 0.752 127 E HN 0.162 nan 8.360 nan 0.000 0.447 128 V N 1.322 121.310 119.914 0.124 0.000 2.343 128 V HA -0.266 2.364 4.120 -2.483 0.000 0.247 128 V C 2.406 178.683 176.094 0.305 0.000 1.051 128 V CA 1.504 63.945 62.300 0.235 0.000 1.036 128 V CB -0.360 31.572 31.823 0.181 0.000 0.654 128 V HN 0.336 nan 8.190 nan 0.000 0.451 129 L N 0.147 121.466 121.223 0.159 0.000 2.095 129 L HA -0.103 2.747 4.340 -2.483 0.000 0.204 129 L C 2.822 179.786 176.870 0.158 0.000 1.080 129 L CA 1.837 56.750 54.840 0.121 0.000 0.759 129 L CB -1.085 40.966 42.059 -0.013 0.000 0.914 129 L HN 0.564 nan 8.230 nan 0.000 0.439 130 T N -2.141 112.478 114.554 0.107 0.000 2.788 130 T HA -0.139 2.721 4.350 -2.483 0.000 0.268 130 T C 1.957 176.714 174.700 0.096 0.000 1.044 130 T CA 0.912 63.060 62.100 0.081 0.000 1.139 130 T CB -0.415 68.481 68.868 0.047 0.000 0.867 130 T HN 0.281 nan 8.240 nan 0.000 0.454 131 A N 0.276 123.163 122.820 0.112 0.000 2.084 131 A HA -0.051 2.779 4.320 -2.483 0.000 0.221 131 A C 2.002 179.545 177.584 -0.069 0.000 1.161 131 A CA 1.294 53.346 52.037 0.023 0.000 0.653 131 A CB -1.134 17.875 19.000 0.015 0.000 0.802 131 A HN 0.665 nan 8.150 nan 0.000 0.457 132 Y N -0.350 119.947 120.300 -0.005 0.000 2.475 132 Y HA 0.006 3.053 4.550 -2.505 0.000 0.289 132 Y C 2.281 178.171 175.900 -0.016 0.000 1.121 132 Y CA 1.382 59.471 58.100 -0.018 0.000 1.257 132 Y CB 0.095 38.545 38.460 -0.018 0.000 1.026 132 Y HN 0.271 nan 8.280 nan 0.000 0.555 133 K N -0.236 120.225 120.400 0.101 0.000 2.186 133 K HA 0.167 2.997 4.320 -2.483 0.000 0.202 133 K C 1.068 177.675 176.600 0.012 0.000 1.052 133 K CA 0.564 56.883 56.287 0.052 0.000 0.965 133 K CB 0.042 32.568 32.500 0.043 0.000 0.746 133 K HN 0.106 nan 8.250 nan 0.000 0.457 147 F N 1.888 121.919 119.950 0.135 0.000 2.593 147 F HA 0.243 3.309 4.527 -2.436 0.000 0.336 147 F C -0.211 175.711 175.800 0.204 0.000 1.491 147 F CA -0.608 57.499 58.000 0.178 0.000 1.114 147 F CB 0.520 39.650 39.000 0.216 0.000 1.468 147 F HN -0.275 nan 8.300 nan 0.000 0.579 148 R N 3.866 124.507 120.500 0.234 0.000 2.790 148 R HA 0.448 3.299 4.340 -2.483 0.000 0.274 148 R C -0.948 175.339 176.300 -0.022 0.000 1.334 148 R CA -0.211 55.874 56.100 -0.026 0.000 1.543 148 R CB 0.546 30.810 30.300 -0.059 0.000 1.154 148 R HN 0.433 nan 8.270 nan 0.000 0.601 149 I N 0.038 120.585 120.570 -0.038 0.000 2.433 149 I HA 0.299 2.979 4.170 -2.483 0.000 0.292 149 I C 0.192 176.269 176.117 -0.067 0.000 1.001 149 I CA -0.724 60.563 61.300 -0.021 0.000 1.119 149 I CB 2.224 40.256 38.000 0.053 0.000 1.289 149 I HN 0.127 nan 8.210 nan 0.000 0.438 150 S N 5.111 120.771 115.700 -0.067 0.000 2.472 150 S HA 0.787 3.767 4.470 -2.483 0.000 0.303 150 S C -0.850 173.705 174.600 -0.075 0.000 1.099 150 S CA -0.459 57.697 58.200 -0.073 0.000 1.077 150 S CB 1.253 64.401 63.200 -0.087 0.000 1.031 150 S HN 0.341 nan 8.310 nan 0.000 0.487 151 V N 3.306 123.178 119.914 -0.069 0.000 2.638 151 V HA 0.736 3.366 4.120 -2.483 0.000 0.306 151 V C 0.122 176.171 176.094 -0.074 0.000 1.052 151 V CA -1.053 61.197 62.300 -0.083 0.000 0.885 151 V CB 1.499 33.274 31.823 -0.080 0.000 0.999 151 V HN 1.049 nan 8.190 nan 0.000 0.424 152 A N 3.013 125.777 122.820 -0.094 0.000 2.354 152 A HA 0.882 3.712 4.320 -2.483 0.000 0.281 152 A C 0.549 178.116 177.584 -0.028 0.000 1.174 152 A CA 0.616 52.609 52.037 -0.074 0.000 0.828 152 A CB 0.205 19.144 19.000 -0.102 0.000 1.099 152 A HN 1.502 nan 8.150 nan 0.000 0.516 153 G N -0.420 108.380 108.800 -0.001 0.000 2.561 153 G HA2 0.595 3.065 3.960 -2.483 0.000 0.310 153 G HA3 0.595 3.065 3.960 -2.483 0.000 0.310 153 G C 0.206 175.135 174.900 0.047 0.000 1.292 153 G CA 0.186 45.310 45.100 0.039 0.000 0.811 153 G HN 1.252 nan 8.290 nan 0.000 0.482 154 A N -1.529 121.333 122.820 0.068 0.000 2.108 154 A HA 0.492 3.322 4.320 -2.483 0.000 0.206 154 A C 1.359 178.975 177.584 0.053 0.000 1.212 154 A CA 1.366 53.444 52.037 0.069 0.000 0.843 154 A CB 0.071 19.135 19.000 0.108 0.000 0.902 154 A HN 0.464 nan 8.150 nan 0.000 0.477 155 Q N -0.521 119.309 119.800 0.050 0.000 3.036 155 Q HA 0.522 3.372 4.340 -2.483 0.000 0.195 155 Q C -0.543 175.482 176.000 0.042 0.000 1.139 155 Q CA -0.134 55.695 55.803 0.043 0.000 0.544 155 Q CB 0.172 28.935 28.738 0.042 0.000 4.824 155 Q HN 0.260 nan 8.270 nan 0.000 0.325 156 E N 0.871 121.101 120.200 0.049 0.000 2.346 156 E HA 0.244 3.104 4.350 -2.483 0.000 0.239 156 E C -1.599 175.036 176.600 0.058 0.000 0.943 156 E CA -0.407 56.038 56.400 0.075 0.000 0.751 156 E CB -0.058 29.704 29.700 0.104 0.000 1.241 156 E HN 0.378 nan 8.360 nan 0.000 0.423 157 K N 1.349 121.756 120.400 0.011 0.000 2.238 157 K HA 0.735 3.565 4.320 -2.483 0.000 0.239 157 K C -0.279 176.227 176.600 -0.157 0.000 0.987 157 K CA -0.913 55.330 56.287 -0.072 0.000 0.857 157 K CB 2.121 34.587 32.500 -0.056 0.000 1.154 157 K HN 0.275 nan 8.250 nan 0.000 0.439 158 T N -1.196 113.184 114.554 -0.290 0.000 2.573 158 T HA 0.762 3.622 4.350 -2.483 0.000 0.259 158 T C -1.641 172.949 174.700 -0.184 0.000 0.886 158 T CA -0.370 61.513 62.100 -0.361 0.000 1.110 158 T CB 1.530 69.847 68.868 -0.918 0.000 1.421 158 T HN 0.847 nan 8.240 nan 0.000 0.523 159 A N 0.389 123.156 122.820 -0.089 0.000 2.604 159 A HA 0.800 3.630 4.320 -2.483 0.000 0.295 159 A C -1.915 175.738 177.584 0.116 0.000 1.067 159 A CA -0.574 51.468 52.037 0.009 0.000 0.683 159 A CB 1.018 20.026 19.000 0.014 0.000 1.281 159 A HN 0.744 nan 8.150 nan 0.000 0.407 160 L N 0.408 121.707 121.223 0.126 0.000 2.403 160 L HA 0.652 3.502 4.340 -2.483 0.000 0.253 160 L C -1.333 175.695 176.870 0.264 0.000 1.045 160 L CA -1.019 53.931 54.840 0.184 0.000 0.845 160 L CB 2.139 44.298 42.059 0.167 0.000 1.447 160 L HN 0.699 nan 8.230 nan 0.000 0.411 161 L N 1.565 122.923 121.223 0.225 0.000 2.296 161 L HA 0.570 3.420 4.340 -2.483 0.000 0.286 161 L C -0.422 176.505 176.870 0.096 0.000 1.023 161 L CA -0.138 54.788 54.840 0.142 0.000 0.812 161 L CB 1.234 43.301 42.059 0.013 0.000 1.223 161 L HN 0.472 nan 8.230 nan 0.000 0.421 162 R N 5.487 126.005 120.500 0.030 0.000 2.265 162 R HA 0.632 3.482 4.340 -2.483 0.000 0.319 162 R C -1.425 174.710 176.300 -0.276 0.000 1.006 162 R CA -0.363 55.517 56.100 -0.365 0.000 0.880 162 R CB 0.586 30.569 30.300 -0.528 0.000 1.077 162 R HN 0.642 nan 8.270 nan 0.000 0.454 163 I N 5.414 125.748 120.570 -0.395 0.000 2.448 163 I HA 0.355 3.035 4.170 -2.483 0.000 0.281 163 I C 1.034 176.969 176.117 -0.302 0.000 1.027 163 I CA 0.158 61.227 61.300 -0.385 0.000 1.111 163 I CB 0.607 38.259 38.000 -0.581 0.000 1.236 163 I HN 0.922 nan 8.210 nan 0.000 0.452 164 G N 7.044 115.680 108.800 -0.274 0.000 2.591 164 G HA2 -0.379 2.091 3.960 -2.483 0.000 0.298 164 G HA3 -0.379 2.091 3.960 -2.483 0.000 0.298 164 G C 0.596 175.330 174.900 -0.277 0.000 1.195 164 G CA 0.825 45.789 45.100 -0.225 0.000 0.989 164 G HN 0.590 nan 8.290 nan 0.000 0.551 165 N N 2.074 120.630 118.700 -0.240 0.000 2.251 165 N HA 0.245 3.495 4.740 -2.483 0.000 0.217 165 N C -0.607 174.700 175.510 -0.338 0.000 1.124 165 N CA 0.470 53.358 53.050 -0.269 0.000 0.843 165 N CB 0.182 38.580 38.487 -0.147 0.000 1.024 165 N HN 0.457 nan 8.380 nan 0.000 0.501 166 D N -0.792 119.381 120.400 -0.379 0.000 2.340 166 D HA 0.204 3.354 4.640 -2.483 0.000 0.240 166 D C -0.640 175.361 176.300 -0.498 0.000 1.001 166 D CA -0.331 53.479 54.000 -0.316 0.000 0.888 166 D CB 1.030 41.765 40.800 -0.108 0.000 1.310 166 D HN 0.081 nan 8.370 nan 0.000 0.474 167 W N 0.905 122.176 121.300 -0.047 0.000 2.438 167 W HA 0.447 3.616 4.660 -2.484 0.000 0.324 167 W C -0.199 176.300 176.519 -0.033 0.000 1.119 167 W CA -0.360 56.947 57.345 -0.062 0.000 1.221 167 W CB 1.194 30.616 29.460 -0.062 0.000 1.253 167 W HN 0.159 nan 8.180 nan 0.000 0.555 168 C N 3.529 122.955 119.300 0.209 0.000 3.171 168 C HA 0.523 3.494 4.460 -2.483 0.000 0.308 168 C C -0.582 174.465 174.990 0.095 0.000 1.334 168 C CA -0.969 58.133 59.018 0.140 0.000 1.473 168 C CB 1.174 28.981 27.740 0.111 0.000 1.866 168 C HN 0.329 nan 8.230 nan 0.000 0.465 169 I N 3.913 124.517 120.570 0.055 0.000 2.321 169 I HA 0.342 3.022 4.170 -2.483 0.000 0.291 169 I C -1.913 174.253 176.117 0.082 0.000 0.998 169 I CA -2.369 58.901 61.300 -0.051 0.000 1.227 169 I CB 1.214 39.094 38.000 -0.201 0.000 1.368 169 I HN 0.415 nan 8.210 nan 0.000 0.466 170 P HA 0.202 nan 4.420 nan 0.000 0.274 170 P C -0.756 176.615 177.300 0.119 0.000 1.231 170 P CA -0.473 62.719 63.100 0.154 0.000 0.790 170 P CB 1.213 32.979 31.700 0.109 0.000 0.951 171 K N 1.095 121.571 120.400 0.128 0.000 2.118 171 K HA 0.505 3.335 4.320 -2.483 0.000 0.254 171 K C 1.063 177.695 176.600 0.054 0.000 0.961 171 K CA -0.279 56.052 56.287 0.073 0.000 0.876 171 K CB 0.732 33.260 32.500 0.046 0.000 1.077 171 K HN 0.763 nan 8.250 nan 0.000 0.440 172 G N 2.113 110.933 108.800 0.034 0.000 2.622 172 G HA2 -0.339 2.131 3.960 -2.483 0.000 0.307 172 G HA3 -0.339 2.131 3.960 -2.483 0.000 0.307 172 G C 0.626 175.529 174.900 0.006 0.000 1.226 172 G CA 0.573 45.678 45.100 0.009 0.000 0.997 172 G HN 0.794 nan 8.290 nan 0.000 0.551 173 I N -0.829 119.729 120.570 -0.020 0.000 3.891 173 I HA 0.392 3.072 4.170 -2.483 0.000 0.331 173 I C 0.640 176.749 176.117 -0.012 0.000 1.406 173 I CA 0.108 61.391 61.300 -0.028 0.000 1.139 173 I CB -0.264 37.688 38.000 -0.079 0.000 1.056 173 I HN 0.218 nan 8.210 nan 0.000 0.399 174 T N 4.498 119.061 114.554 0.016 0.000 2.902 174 T HA 0.198 3.058 4.350 -2.483 0.000 0.301 174 T C -2.168 172.530 174.700 -0.003 0.000 1.012 174 T CA -0.266 61.846 62.100 0.020 0.000 1.151 174 T CB 0.465 69.390 68.868 0.094 0.000 0.946 174 T HN 0.206 nan 8.240 nan 0.000 0.542 175 P HA 0.279 nan 4.420 nan 0.000 0.276 175 P C 0.013 177.275 177.300 -0.063 0.000 1.261 175 P CA -0.635 62.424 63.100 -0.069 0.000 0.800 175 P CB 0.367 31.991 31.700 -0.128 0.000 1.066 176 T N -3.472 111.065 114.554 -0.029 0.000 2.881 176 T HA 0.429 3.289 4.350 -2.483 0.000 0.278 176 T C 0.891 175.574 174.700 -0.027 0.000 0.982 176 T CA -0.085 62.024 62.100 0.014 0.000 0.989 176 T CB 0.411 69.316 68.868 0.061 0.000 1.058 176 T HN 0.520 nan 8.240 nan 0.000 0.529 177 T N -3.127 111.468 114.554 0.068 0.000 2.958 177 T HA 0.274 3.135 4.350 -2.483 0.000 0.256 177 T C -0.056 174.633 174.700 -0.019 0.000 0.983 177 T CA -0.056 62.066 62.100 0.036 0.000 0.924 177 T CB -0.253 68.721 68.868 0.177 0.000 1.136 177 T HN 0.743 nan 8.240 nan 0.000 0.506 178 H N 0.025 119.153 119.070 0.097 0.000 2.806 178 H HA 0.607 3.671 4.556 -2.486 0.000 0.367 178 H C -0.979 174.346 175.328 -0.005 0.000 1.136 178 H CA -1.085 55.019 56.048 0.093 0.000 1.178 178 H CB 1.214 31.132 29.762 0.260 0.000 1.718 178 H HN 0.048 nan 8.280 nan 0.000 0.540 179 I N 3.580 124.177 120.570 0.044 0.000 2.365 179 I HA 0.140 2.820 4.170 -2.483 0.000 0.291 179 I C -0.205 175.894 176.117 -0.030 0.000 1.004 179 I CA -0.431 60.849 61.300 -0.033 0.000 1.311 179 I CB 0.627 38.578 38.000 -0.082 0.000 1.401 179 I HN 0.454 nan 8.210 nan 0.000 0.491 180 I N 6.643 127.155 120.570 -0.098 0.000 2.378 180 I HA 0.363 3.044 4.170 -2.483 0.000 0.291 180 I C 0.178 176.221 176.117 -0.123 0.000 0.992 180 I CA -0.714 60.495 61.300 -0.151 0.000 1.154 180 I CB 1.121 38.970 38.000 -0.251 0.000 1.315 180 I HN 0.389 nan 8.210 nan 0.000 0.448 181 K N 6.001 126.355 120.400 -0.077 0.000 2.270 181 K HA 0.622 3.452 4.320 -2.483 0.000 0.255 181 K C -0.926 175.651 176.600 -0.039 0.000 0.936 181 K CA -0.877 55.384 56.287 -0.042 0.000 0.809 181 K CB 2.740 35.243 32.500 0.005 0.000 1.131 181 K HN 0.291 nan 8.250 nan 0.000 0.427 182 L N 2.723 123.930 121.223 -0.027 0.000 2.358 182 L HA 0.489 3.339 4.340 -2.483 0.000 0.268 182 L C -2.141 174.730 176.870 0.001 0.000 1.032 182 L CA -2.372 52.458 54.840 -0.016 0.000 0.805 182 L CB 0.622 42.679 42.059 -0.002 0.000 1.253 182 L HN 0.378 nan 8.230 nan 0.000 0.452 183 P HA 0.170 nan 4.420 nan 0.000 0.265 183 P C 0.096 177.402 177.300 0.009 0.000 1.193 183 P CA 0.124 63.225 63.100 0.002 0.000 0.765 183 P CB 0.596 32.290 31.700 -0.009 0.000 0.823 197 S N -1.031 114.660 115.700 -0.015 0.000 2.507 197 S HA -0.105 2.875 4.470 -2.483 0.000 0.235 197 S C 1.052 175.631 174.600 -0.035 0.000 0.988 197 S CA 0.884 59.072 58.200 -0.022 0.000 0.944 197 S CB -0.043 63.141 63.200 -0.026 0.000 0.762 197 S HN 0.614 nan 8.310 nan 0.000 0.526 198 Q N 1.162 120.937 119.800 -0.041 0.000 2.175 198 Q HA 0.257 3.107 4.340 -2.483 0.000 0.225 198 Q C 1.521 177.503 176.000 -0.029 0.000 0.837 198 Q CA 0.277 56.041 55.803 -0.066 0.000 1.032 198 Q CB 0.550 29.226 28.738 -0.104 0.000 1.137 198 Q HN 0.751 nan 8.270 nan 0.000 0.483 199 S N -1.052 114.648 115.700 -0.000 0.000 2.399 199 S HA -0.140 2.840 4.470 -2.483 0.000 0.231 199 S C 1.854 176.493 174.600 0.065 0.000 1.022 199 S CA 0.970 59.191 58.200 0.034 0.000 0.983 199 S CB -0.339 62.882 63.200 0.033 0.000 0.803 199 S HN 0.217 nan 8.310 nan 0.000 0.480 200 V N 2.905 122.846 119.914 0.045 0.000 2.307 200 V HA -0.162 2.468 4.120 -2.483 0.000 0.245 200 V C 2.532 178.712 176.094 0.143 0.000 1.045 200 V CA 2.192 64.537 62.300 0.075 0.000 1.024 200 V CB -0.724 31.112 31.823 0.021 0.000 0.651 200 V HN 0.518 nan 8.190 nan 0.000 0.449 201 D N -0.185 120.256 120.400 0.068 0.000 2.144 201 D HA -0.163 2.988 4.640 -2.483 0.000 0.200 201 D C 2.046 178.571 176.300 0.374 0.000 0.978 201 D CA 1.131 55.208 54.000 0.128 0.000 0.833 201 D CB -0.311 40.234 40.800 -0.425 0.000 0.961 201 D HN 0.372 nan 8.370 nan 0.000 0.470 202 N N 1.673 120.496 118.700 0.205 0.000 2.025 202 N HA -0.208 3.042 4.740 -2.483 0.000 0.194 202 N C 1.704 177.400 175.510 0.310 0.000 1.044 202 N CA 1.338 54.528 53.050 0.234 0.000 0.851 202 N CB -0.148 38.405 38.487 0.110 0.000 1.036 202 N HN 0.239 nan 8.380 nan 0.000 0.422 203 E N -1.147 119.204 120.200 0.252 0.000 2.110 203 E HA -0.229 2.631 4.350 -2.483 0.000 0.193 203 E C 2.001 178.784 176.600 0.305 0.000 0.988 203 E CA 0.862 57.410 56.400 0.246 0.000 0.804 203 E CB -0.305 29.511 29.700 0.193 0.000 0.745 203 E HN 0.478 nan 8.360 nan 0.000 0.458 204 Y N -0.088 120.361 120.300 0.248 0.000 2.128 204 Y HA -0.326 2.733 4.550 -2.484 0.000 0.284 204 Y C 2.041 178.083 175.900 0.237 0.000 1.154 204 Y CA 2.241 60.486 58.100 0.242 0.000 1.149 204 Y CB -0.665 37.972 38.460 0.296 0.000 0.976 204 Y HN 0.216 nan 8.280 nan 0.000 0.505 205 Y N -0.252 120.201 120.300 0.255 0.000 2.145 205 Y HA -0.299 2.760 4.550 -2.484 0.000 0.286 205 Y C 2.556 178.483 175.900 0.045 0.000 1.145 205 Y CA 1.924 60.069 58.100 0.074 0.000 1.148 205 Y CB -0.871 37.725 38.460 0.228 0.000 0.981 205 Y HN 0.262 nan 8.280 nan 0.000 0.507 206 C N 0.068 119.556 119.300 0.314 0.000 2.425 206 C HA -0.148 2.822 4.460 -2.483 0.000 0.277 206 C C 2.772 177.871 174.990 0.181 0.000 1.280 206 C CA 1.009 60.189 59.018 0.271 0.000 1.744 206 C CB -1.426 26.483 27.740 0.283 0.000 1.989 206 C HN 0.598 nan 8.230 nan 0.000 0.491 207 L N 0.059 121.337 121.223 0.092 0.000 2.056 207 L HA -0.144 2.706 4.340 -2.483 0.000 0.207 207 L C 2.584 179.401 176.870 -0.089 0.000 1.078 207 L CA 1.325 56.185 54.840 0.034 0.000 0.749 207 L CB -0.534 41.549 42.059 0.040 0.000 0.901 207 L HN 0.378 nan 8.230 nan 0.000 0.433 208 L N -0.810 120.268 121.223 -0.242 0.000 2.012 208 L HA -0.263 2.587 4.340 -2.483 0.000 0.210 208 L C 2.585 179.318 176.870 -0.229 0.000 1.073 208 L CA 0.972 55.629 54.840 -0.305 0.000 0.748 208 L CB -0.470 41.298 42.059 -0.484 0.000 0.891 208 L HN 0.263 nan 8.230 nan 0.000 0.431 209 L N 0.127 121.203 121.223 -0.244 0.000 2.046 209 L HA -0.173 2.677 4.340 -2.483 0.000 0.208 209 L C 2.634 179.496 176.870 -0.013 0.000 1.077 209 L CA 2.052 56.823 54.840 -0.114 0.000 0.747 209 L CB -0.734 41.300 42.059 -0.042 0.000 0.896 209 L HN 0.165 nan 8.230 nan 0.000 0.432 210 A N -0.688 122.091 122.820 -0.069 0.000 1.902 210 A HA -0.276 2.554 4.320 -2.483 0.000 0.217 210 A C 2.468 179.936 177.584 -0.193 0.000 1.181 210 A CA 2.033 53.831 52.037 -0.399 0.000 0.623 210 A CB -0.637 18.115 19.000 -0.413 0.000 0.818 210 A HN 0.504 nan 8.150 nan 0.000 0.443 211 K N -0.482 119.853 120.400 -0.108 0.000 2.057 211 K HA -0.224 2.606 4.320 -2.483 0.000 0.207 211 K C 2.013 178.574 176.600 -0.065 0.000 1.049 211 K CA 1.775 58.020 56.287 -0.069 0.000 0.931 211 K CB -0.145 32.320 32.500 -0.058 0.000 0.714 211 K HN 0.372 nan 8.250 nan 0.000 0.440 212 E N 0.879 121.035 120.200 -0.073 0.000 2.153 212 E HA -0.133 2.727 4.350 -2.483 0.000 0.194 212 E C 1.431 178.010 176.600 -0.035 0.000 0.988 212 E CA 1.134 57.501 56.400 -0.055 0.000 0.811 212 E CB -0.060 29.599 29.700 -0.068 0.000 0.746 212 E HN 0.385 nan 8.360 nan 0.000 0.466 213 L N -1.153 120.052 121.223 -0.029 0.000 2.627 213 L HA 0.282 3.132 4.340 -2.483 0.000 0.232 213 L C 1.302 178.127 176.870 -0.076 0.000 1.150 213 L CA 0.332 55.161 54.840 -0.019 0.000 0.917 213 L CB 0.058 42.184 42.059 0.112 0.000 1.104 213 L HN 0.394 nan 8.230 nan 0.000 0.445 214 G N -0.040 108.724 108.800 -0.059 0.000 2.157 214 G HA2 -0.262 2.208 3.960 -2.483 0.000 0.248 214 G HA3 -0.262 2.208 3.960 -2.483 0.000 0.248 214 G C 0.167 175.063 174.900 -0.007 0.000 0.979 214 G CA -0.271 44.805 45.100 -0.040 0.000 0.650 214 G HN 0.210 nan 8.290 nan 0.000 0.529 215 L N 0.509 121.719 121.223 -0.022 0.000 2.418 215 L HA 0.320 3.170 4.340 -2.483 0.000 0.265 215 L C 1.074 177.983 176.870 0.066 0.000 1.143 215 L CA -0.542 54.335 54.840 0.061 0.000 0.809 215 L CB 0.881 42.943 42.059 0.005 0.000 1.124 215 L HN 0.286 nan 8.230 nan 0.000 0.456 216 N N 2.079 120.846 118.700 0.111 0.000 2.482 216 N HA 0.351 3.601 4.740 -2.483 0.000 0.242 216 N C -1.224 174.277 175.510 -0.016 0.000 1.100 216 N CA -0.385 52.661 53.050 -0.006 0.000 0.946 216 N CB 0.544 38.964 38.487 -0.111 0.000 1.227 216 N HN 0.383 nan 8.380 nan 0.000 0.508 217 V N 1.494 121.422 119.914 0.023 0.000 3.114 217 V HA 0.683 3.313 4.120 -2.483 0.000 0.308 217 V C -2.559 173.597 176.094 0.102 0.000 1.168 217 V CA -1.907 60.439 62.300 0.076 0.000 1.015 217 V CB 1.539 33.425 31.823 0.106 0.000 1.050 217 V HN 0.409 nan 8.190 nan 0.000 0.433 218 P HA 0.340 nan 4.420 nan 0.000 0.274 218 P C -0.998 176.378 177.300 0.127 0.000 1.237 218 P CA 0.029 63.244 63.100 0.190 0.000 0.793 218 P CB 0.669 32.520 31.700 0.251 0.000 0.977 219 D N -0.305 120.163 120.400 0.112 0.000 2.329 219 D HA 0.525 3.675 4.640 -2.483 0.000 0.246 219 D C 0.001 176.393 176.300 0.154 0.000 1.111 219 D CA 0.265 54.328 54.000 0.105 0.000 0.941 219 D CB 1.061 41.924 40.800 0.106 0.000 1.169 219 D HN 0.491 nan 8.370 nan 0.000 0.441 220 A N 0.836 123.763 122.820 0.179 0.000 2.594 220 A HA 0.658 3.488 4.320 -2.483 0.000 0.291 220 A C -1.188 176.624 177.584 0.380 0.000 1.105 220 A CA -0.757 51.443 52.037 0.272 0.000 0.694 220 A CB 1.767 20.924 19.000 0.261 0.000 1.291 220 A HN 0.592 nan 8.150 nan 0.000 0.410 221 E N 0.557 120.988 120.200 0.385 0.000 2.383 221 E HA 0.645 3.505 4.350 -2.483 0.000 0.275 221 E C -1.587 175.113 176.600 0.167 0.000 0.918 221 E CA -0.769 55.836 56.400 0.342 0.000 0.764 221 E CB 1.628 31.494 29.700 0.276 0.000 1.252 221 E HN 0.496 nan 8.360 nan 0.000 0.449 222 I N 3.361 123.907 120.570 -0.041 0.000 2.352 222 I HA 0.268 2.948 4.170 -2.483 0.000 0.290 222 I C 0.264 176.367 176.117 -0.024 0.000 1.036 222 I CA -0.743 60.492 61.300 -0.108 0.000 1.336 222 I CB 0.503 38.334 38.000 -0.282 0.000 1.407 222 I HN 0.477 nan 8.210 nan 0.000 0.497 223 I N 3.722 124.274 120.570 -0.031 0.000 2.607 223 I HA 0.601 3.281 4.170 -2.483 0.000 0.305 223 I C -0.853 175.241 176.117 -0.039 0.000 0.995 223 I CA -0.881 60.411 61.300 -0.013 0.000 1.148 223 I CB 1.682 39.626 38.000 -0.092 0.000 1.323 223 I HN 0.452 nan 8.210 nan 0.000 0.461 224 K N 3.920 124.319 120.400 -0.002 0.000 2.426 224 K HA 0.763 3.593 4.320 -2.483 0.000 0.254 224 K C -1.187 175.416 176.600 0.005 0.000 0.936 224 K CA -0.576 55.706 56.287 -0.008 0.000 0.801 224 K CB 2.327 34.828 32.500 0.002 0.000 1.139 224 K HN 0.815 nan 8.250 nan 0.000 0.424 225 A N 2.733 125.547 122.820 -0.010 0.000 2.466 225 A HA 0.686 3.516 4.320 -2.483 0.000 0.291 225 A C 0.641 178.227 177.584 0.004 0.000 1.234 225 A CA 0.066 52.106 52.037 0.004 0.000 0.752 225 A CB 0.311 19.303 19.000 -0.012 0.000 1.153 225 A HN 0.836 nan 8.150 nan 0.000 0.458 226 G N 2.741 111.548 108.800 0.012 0.000 2.646 226 G HA2 -0.427 2.043 3.960 -2.483 0.000 0.324 226 G HA3 -0.427 2.043 3.960 -2.483 0.000 0.324 226 G C 1.003 175.905 174.900 0.003 0.000 1.195 226 G CA 1.202 46.308 45.100 0.009 0.000 0.976 226 G HN 1.246 nan 8.290 nan 0.000 0.546 227 N N -0.083 118.618 118.700 0.001 0.000 2.280 227 N HA 0.339 3.589 4.740 -2.483 0.000 0.192 227 N C 0.399 175.904 175.510 -0.008 0.000 1.109 227 N CA 0.970 54.018 53.050 -0.003 0.000 0.855 227 N CB 0.449 38.935 38.487 -0.001 0.000 0.974 227 N HN 0.666 nan 8.380 nan 0.000 0.482 228 V N 0.656 120.563 119.914 -0.011 0.000 2.539 228 V HA 0.470 3.100 4.120 -2.483 0.000 0.292 228 V C -0.562 175.514 176.094 -0.032 0.000 1.045 228 V CA -0.793 61.496 62.300 -0.020 0.000 0.945 228 V CB 1.338 33.149 31.823 -0.020 0.000 0.993 228 V HN 0.141 nan 8.190 nan 0.000 0.464 229 R N 4.859 125.337 120.500 -0.037 0.000 2.451 229 R HA 0.777 3.627 4.340 -2.483 0.000 0.307 229 R C -0.913 175.355 176.300 -0.053 0.000 0.965 229 R CA -0.092 55.980 56.100 -0.047 0.000 0.865 229 R CB 1.501 31.774 30.300 -0.046 0.000 1.174 229 R HN 0.899 nan 8.270 nan 0.000 0.455 230 A N 3.812 126.589 122.820 -0.071 0.000 2.485 230 A HA 0.597 3.427 4.320 -2.483 0.000 0.292 230 A C -1.895 175.652 177.584 -0.062 0.000 1.147 230 A CA -0.765 51.226 52.037 -0.076 0.000 0.750 230 A CB 1.683 20.607 19.000 -0.128 0.000 1.331 230 A HN 0.583 nan 8.150 nan 0.000 0.419 231 L N 1.000 122.204 121.223 -0.031 0.000 2.296 231 L HA 0.754 3.604 4.340 -2.483 0.000 0.286 231 L C 0.136 177.008 176.870 0.004 0.000 1.023 231 L CA -0.063 54.796 54.840 0.032 0.000 0.812 231 L CB 1.262 43.381 42.059 0.100 0.000 1.223 231 L HN 0.910 nan 8.230 nan 0.000 0.421 232 A N 5.607 128.452 122.820 0.041 0.000 2.256 232 A HA 0.697 3.528 4.320 -2.483 0.000 0.317 232 A C -1.036 176.707 177.584 0.266 0.000 1.318 232 A CA -0.515 51.557 52.037 0.059 0.000 0.894 232 A CB 0.683 19.655 19.000 -0.046 0.000 1.165 232 A HN 0.490 nan 8.150 nan 0.000 0.525 233 V N 3.330 123.379 119.914 0.226 0.000 2.398 233 V HA 0.217 2.847 4.120 -2.483 0.000 0.286 233 V C 0.294 176.443 176.094 0.092 0.000 1.026 233 V CA -0.675 61.737 62.300 0.186 0.000 0.868 233 V CB 1.356 33.239 31.823 0.100 0.000 0.982 233 V HN 0.963 nan 8.190 nan 0.000 0.443 234 E N 3.985 124.195 120.200 0.018 0.000 2.415 234 E HA 0.144 3.004 4.350 -2.483 0.000 0.263 234 E C -0.156 176.319 176.600 -0.209 0.000 0.995 234 E CA -0.098 56.125 56.400 -0.295 0.000 0.915 234 E CB 0.804 30.433 29.700 -0.119 0.000 0.951 234 E HN 0.472 nan 8.360 nan 0.000 0.449 235 R N 2.357 122.679 120.500 -0.296 0.000 2.340 235 R HA 0.087 2.937 4.340 -2.483 0.000 0.300 235 R C 0.462 176.649 176.300 -0.188 0.000 1.069 235 R CA -0.186 55.721 56.100 -0.322 0.000 0.984 235 R CB 0.297 30.431 30.300 -0.277 0.000 1.003 235 R HN 0.559 nan 8.270 nan 0.000 0.459 236 F N -0.198 119.737 119.950 -0.025 0.000 2.727 236 F HA 0.189 3.230 4.527 -2.477 0.000 0.302 236 F C 0.621 176.519 175.800 0.163 0.000 1.097 236 F CA -0.780 57.262 58.000 0.070 0.000 1.330 236 F CB 0.024 39.098 39.000 0.125 0.000 1.084 236 F HN 0.374 nan 8.300 nan 0.000 0.578 237 D N -0.018 120.416 120.400 0.056 0.000 2.491 237 D HA 0.140 3.290 4.640 -2.483 0.000 0.228 237 D C 0.223 176.535 176.300 0.020 0.000 1.183 237 D CA -0.019 54.063 54.000 0.136 0.000 0.827 237 D CB 0.018 40.816 40.800 -0.002 0.000 0.989 237 D HN 0.115 nan 8.370 nan 0.000 0.494 238 R N 0.312 120.805 120.500 -0.012 0.000 2.698 238 R HA 0.618 3.468 4.340 -2.483 0.000 0.275 238 R C -0.942 175.315 176.300 -0.071 0.000 1.001 238 R CA -0.693 55.355 56.100 -0.086 0.000 0.896 238 R CB 2.422 32.628 30.300 -0.156 0.000 1.218 238 R HN 0.082 nan 8.270 nan 0.000 0.462 239 R N 1.334 121.767 120.500 -0.113 0.000 2.508 239 R HA 0.295 3.146 4.340 -2.483 0.000 0.283 239 R C -1.370 174.897 176.300 -0.055 0.000 1.120 239 R CA -0.521 55.551 56.100 -0.047 0.000 0.958 239 R CB 1.247 31.533 30.300 -0.024 0.000 1.215 239 R HN 0.543 nan 8.270 nan 0.000 0.427 240 W N 3.904 125.189 121.300 -0.025 0.000 2.202 240 W HA 0.154 3.327 4.660 -2.478 0.000 0.332 240 W C 0.817 177.324 176.519 -0.020 0.000 1.263 240 W CA 0.017 57.348 57.345 -0.023 0.000 1.223 240 W CB 0.526 29.967 29.460 -0.031 0.000 1.128 240 W HN 0.568 nan 8.180 nan 0.000 0.573 241 N N 1.271 120.134 118.700 0.272 0.000 2.354 241 N HA 0.187 3.437 4.740 -2.483 0.000 0.246 241 N C 0.807 176.399 175.510 0.137 0.000 1.285 241 N CA 0.242 53.383 53.050 0.151 0.000 0.925 241 N CB 0.052 38.607 38.487 0.113 0.000 1.174 241 N HN 0.509 nan 8.380 nan 0.000 0.478 242 A N 0.183 123.046 122.820 0.072 0.000 1.948 242 A HA -0.201 2.629 4.320 -2.483 0.000 0.220 242 A C 1.698 179.295 177.584 0.022 0.000 1.177 242 A CA 1.501 53.560 52.037 0.037 0.000 0.636 242 A CB -0.760 18.251 19.000 0.018 0.000 0.815 242 A HN 0.835 nan 8.150 nan 0.000 0.449 243 E N -1.104 119.119 120.200 0.038 0.000 2.502 243 E HA -0.014 2.846 4.350 -2.483 0.000 0.194 243 E C -0.273 176.337 176.600 0.017 0.000 1.062 243 E CA -0.239 56.174 56.400 0.022 0.000 0.867 243 E CB 0.131 29.852 29.700 0.035 0.000 0.888 243 E HN 0.304 nan 8.360 nan 0.000 0.510 244 R N -0.129 120.400 120.500 0.048 0.000 3.525 244 R HA -0.153 2.697 4.340 -2.483 0.000 0.276 244 R C 0.874 177.282 176.300 0.180 0.000 1.116 244 R CA 1.343 57.453 56.100 0.016 0.000 0.745 244 R CB -3.331 26.752 30.300 -0.361 0.000 1.185 244 R HN 0.397 nan 8.270 nan 0.000 0.454 245 T N -5.020 109.687 114.554 0.254 0.000 2.971 245 T HA 0.383 3.243 4.350 -2.483 0.000 0.252 245 T C 0.730 175.594 174.700 0.273 0.000 1.022 245 T CA 0.141 62.388 62.100 0.245 0.000 0.980 245 T CB 0.826 69.780 68.868 0.142 0.000 1.044 245 T HN -0.000 nan 8.240 nan 0.000 0.501 246 V N 1.879 121.961 119.914 0.280 0.000 2.686 246 V HA 0.636 3.266 4.120 -2.483 0.000 0.306 246 V C -1.474 174.638 176.094 0.029 0.000 1.065 246 V CA -1.133 61.248 62.300 0.135 0.000 0.894 246 V CB 2.225 34.098 31.823 0.084 0.000 1.004 246 V HN 0.371 nan 8.190 nan 0.000 0.424 247 L N 6.048 127.131 121.223 -0.233 0.000 2.298 247 L HA 0.658 3.508 4.340 -2.483 0.000 0.284 247 L C -0.798 175.905 176.870 -0.279 0.000 1.013 247 L CA 0.180 54.692 54.840 -0.547 0.000 0.824 247 L CB 1.042 42.491 42.059 -1.016 0.000 1.221 247 L HN 0.556 nan 8.230 nan 0.000 0.418 248 L N 4.961 126.065 121.223 -0.198 0.000 2.343 248 L HA 0.589 3.439 4.340 -2.483 0.000 0.275 248 L C 0.289 177.102 176.870 -0.095 0.000 1.056 248 L CA -0.746 54.034 54.840 -0.100 0.000 0.804 248 L CB 1.238 43.268 42.059 -0.048 0.000 1.203 248 L HN 0.562 nan 8.230 nan 0.000 0.440 249 R N 2.462 122.938 120.500 -0.041 0.000 2.428 249 R HA 0.648 3.499 4.340 -2.483 0.000 0.294 249 R C -1.164 175.151 176.300 0.026 0.000 1.000 249 R CA -0.720 55.370 56.100 -0.016 0.000 0.960 249 R CB 1.289 31.592 30.300 0.005 0.000 1.076 249 R HN 0.454 nan 8.270 nan 0.000 0.475 250 L N 3.747 125.003 121.223 0.054 0.000 2.333 250 L HA 0.448 3.298 4.340 -2.483 0.000 0.280 250 L C -2.283 174.694 176.870 0.179 0.000 1.004 250 L CA -2.586 52.312 54.840 0.098 0.000 0.820 250 L CB 1.922 44.030 42.059 0.081 0.000 1.247 250 L HN 0.275 nan 8.230 nan 0.000 0.416 251 P HA 0.129 nan 4.420 nan 0.000 0.271 251 P C -1.299 176.167 177.300 0.276 0.000 1.216 251 P CA -0.161 63.062 63.100 0.204 0.000 0.771 251 P CB 0.757 32.575 31.700 0.197 0.000 0.864 252 Q N 1.299 121.212 119.800 0.188 0.000 2.633 252 Q HA 0.626 3.476 4.340 -2.483 0.000 0.289 252 Q C -1.698 174.344 176.000 0.071 0.000 0.940 252 Q CA -0.994 54.887 55.803 0.130 0.000 0.785 252 Q CB 2.243 31.011 28.738 0.050 0.000 1.467 252 Q HN 0.506 nan 8.270 nan 0.000 0.401 253 E N 0.182 120.401 120.200 0.032 0.000 2.392 253 E HA 0.448 3.309 4.350 -2.483 0.000 0.279 253 E C -1.516 175.067 176.600 -0.028 0.000 0.964 253 E CA -0.845 55.561 56.400 0.010 0.000 0.777 253 E CB 1.699 31.455 29.700 0.093 0.000 1.249 253 E HN 0.689 nan 8.360 nan 0.000 0.449 257 Q N 1.274 121.026 119.800 -0.080 0.000 2.084 257 Q HA -0.166 2.685 4.340 -2.483 0.000 0.202 257 Q C 1.781 177.732 176.000 -0.082 0.000 0.978 257 Q CA 2.327 58.109 55.803 -0.035 0.000 0.844 257 Q CB -0.244 28.478 28.738 -0.027 0.000 0.898 257 Q HN 0.784 nan 8.270 nan 0.000 0.426 258 T N 0.296 114.674 114.554 -0.292 0.000 2.833 258 T HA -0.098 2.762 4.350 -2.483 0.000 0.269 258 T C 1.097 175.496 174.700 -0.502 0.000 1.054 258 T CA 1.024 62.819 62.100 -0.507 0.000 1.135 258 T CB -0.197 68.115 68.868 -0.927 0.000 0.869 258 T HN 0.238 nan 8.240 nan 0.000 0.466 259 F N 0.767 120.596 119.950 -0.202 0.000 2.693 259 F HA 0.401 3.438 4.527 -2.482 0.000 0.303 259 F C 1.856 177.613 175.800 -0.072 0.000 1.097 259 F CA -0.362 57.542 58.000 -0.161 0.000 1.330 259 F CB 0.041 38.938 39.000 -0.173 0.000 1.067 259 F HN 0.280 nan 8.300 nan 0.000 0.565 260 G N 1.448 110.295 108.800 0.079 0.000 2.153 260 G HA2 -0.300 2.170 3.960 -2.483 0.000 0.252 260 G HA3 -0.300 2.170 3.960 -2.483 0.000 0.252 260 G C 0.027 174.979 174.900 0.086 0.000 0.994 260 G CA -0.144 45.004 45.100 0.080 0.000 0.698 260 G HN 0.290 nan 8.290 nan 0.000 0.521 261 L N 1.145 122.420 121.223 0.087 0.000 2.379 261 L HA 0.545 3.395 4.340 -2.483 0.000 0.269 261 L C -1.498 175.403 176.870 0.052 0.000 1.084 261 L CA -2.428 52.457 54.840 0.074 0.000 0.802 261 L CB 1.199 43.309 42.059 0.085 0.000 1.175 261 L HN -0.067 nan 8.230 nan 0.000 0.448 262 P HA 0.084 nan 4.420 nan 0.000 0.276 262 P C 0.281 177.592 177.300 0.018 0.000 1.244 262 P CA -0.528 62.602 63.100 0.049 0.000 0.801 262 P CB 1.211 32.960 31.700 0.081 0.000 1.006 263 S N 0.404 116.099 115.700 -0.009 0.000 2.442 263 S HA -0.162 2.818 4.470 -2.483 0.000 0.236 263 S C 1.813 176.402 174.600 -0.019 0.000 1.007 263 S CA 1.464 59.643 58.200 -0.036 0.000 0.965 263 S CB -1.560 61.606 63.200 -0.057 0.000 0.773 263 S HN 0.595 nan 8.310 nan 0.000 0.504 264 S N 1.692 117.401 115.700 0.014 0.000 2.469 264 S HA -0.052 2.928 4.470 -2.483 0.000 0.238 264 S C 1.418 176.045 174.600 0.046 0.000 0.998 264 S CA 0.749 58.968 58.200 0.032 0.000 0.957 264 S CB -0.897 62.327 63.200 0.041 0.000 0.764 264 S HN 1.090 nan 8.310 nan 0.000 0.514 265 V N -0.504 119.435 119.914 0.041 0.000 3.043 265 V HA 0.400 3.030 4.120 -2.483 0.000 0.357 265 V C 1.562 177.689 176.094 0.054 0.000 1.372 265 V CA -0.198 62.137 62.300 0.058 0.000 1.214 265 V CB -0.605 31.248 31.823 0.049 0.000 1.224 265 V HN 0.545 nan 8.190 nan 0.000 0.507 266 K N -0.216 120.187 120.400 0.006 0.000 2.209 266 K HA -0.095 2.735 4.320 -2.483 0.000 0.204 266 K C 0.169 176.731 176.600 -0.063 0.000 1.048 266 K CA 0.865 57.110 56.287 -0.070 0.000 0.940 266 K CB -0.384 31.938 32.500 -0.297 0.000 0.729 266 K HN 0.546 nan 8.250 nan 0.000 0.451 267 Y N 1.935 122.264 120.300 0.048 0.000 2.299 267 Y HA 0.054 3.114 4.550 -2.484 0.000 0.326 267 Y C 1.614 177.555 175.900 0.070 0.000 1.164 267 Y CA -0.500 57.654 58.100 0.090 0.000 1.234 267 Y CB 1.577 40.076 38.460 0.064 0.000 1.219 267 Y HN 0.078 nan 8.280 nan 0.000 0.497 268 E N 0.808 121.148 120.200 0.233 0.000 2.118 268 E HA -0.237 2.623 4.350 -2.483 0.000 0.195 268 E C 1.839 178.506 176.600 0.111 0.000 0.992 268 E CA 1.756 58.240 56.400 0.139 0.000 0.804 268 E CB 0.109 29.881 29.700 0.120 0.000 0.741 268 E HN 0.783 nan 8.360 nan 0.000 0.458 269 S N -0.029 115.750 115.700 0.131 0.000 2.474 269 S HA -0.107 2.873 4.470 -2.483 0.000 0.235 269 S C 1.077 175.714 174.600 0.062 0.000 0.997 269 S CA 1.064 59.307 58.200 0.072 0.000 0.949 269 S CB 0.112 63.338 63.200 0.043 0.000 0.766 269 S HN 0.226 nan 8.310 nan 0.000 0.517 270 D N 0.790 121.245 120.400 0.092 0.000 2.363 270 D HA 0.302 3.453 4.640 -2.483 0.000 0.214 270 D C 1.318 177.650 176.300 0.055 0.000 1.093 270 D CA 0.696 54.738 54.000 0.069 0.000 0.837 270 D CB 0.527 41.380 40.800 0.090 0.000 0.948 270 D HN 0.603 nan 8.370 nan 0.000 0.507 271 G N 0.489 109.319 108.800 0.051 0.000 2.184 271 G HA2 -0.164 2.306 3.960 -2.483 0.000 0.206 271 G HA3 -0.164 2.306 3.960 -2.483 0.000 0.206 271 G C 0.764 175.677 174.900 0.021 0.000 0.995 271 G CA -0.212 44.904 45.100 0.027 0.000 0.651 271 G HN 0.537 nan 8.290 nan 0.000 0.511 272 G N 0.415 109.245 108.800 0.051 0.000 2.634 272 G HA2 0.605 3.076 3.960 -2.483 0.000 0.255 272 G HA3 0.605 3.076 3.960 -2.483 0.000 0.255 272 G C -1.713 173.200 174.900 0.022 0.000 1.205 272 G CA -0.396 44.733 45.100 0.048 0.000 0.884 272 G HN 0.268 nan 8.290 nan 0.000 0.549 273 P HA 0.269 nan 4.420 nan 0.000 0.276 273 P C 0.262 177.592 177.300 0.050 0.000 1.230 273 P CA 0.015 63.096 63.100 -0.032 0.000 0.776 273 P CB 1.634 33.299 31.700 -0.058 0.000 0.888 274 G N 1.552 110.371 108.800 0.030 0.000 2.990 274 G HA2 0.363 2.833 3.960 -2.483 0.000 0.208 274 G HA3 0.363 2.833 3.960 -2.483 0.000 0.208 274 G C 1.043 175.998 174.900 0.092 0.000 1.334 274 G CA -0.843 44.304 45.100 0.078 0.000 1.024 274 G HN 0.351 nan 8.290 nan 0.000 0.574 275 I N 0.774 121.421 120.570 0.127 0.000 2.163 275 I HA -0.204 2.476 4.170 -2.483 0.000 0.243 275 I C 3.180 179.360 176.117 0.105 0.000 1.085 275 I CA 1.589 63.014 61.300 0.207 0.000 1.347 275 I CB -0.231 37.874 38.000 0.175 0.000 1.044 275 I HN 0.450 nan 8.210 nan 0.000 0.408 276 A N 0.803 123.656 122.820 0.056 0.000 1.877 276 A HA -0.267 2.563 4.320 -2.483 0.000 0.216 276 A C 2.355 179.942 177.584 0.006 0.000 1.186 276 A CA 2.082 54.137 52.037 0.031 0.000 0.620 276 A CB -0.588 18.422 19.000 0.018 0.000 0.822 276 A HN 0.306 nan 8.150 nan 0.000 0.443 277 R N -0.146 120.335 120.500 -0.030 0.000 2.081 277 R HA 0.044 2.894 4.340 -2.483 0.000 0.235 277 R C 0.853 177.153 176.300 -0.000 0.000 1.131 277 R CA 0.920 56.971 56.100 -0.083 0.000 0.960 277 R CB -0.663 29.500 30.300 -0.228 0.000 0.856 277 R HN 0.543 nan 8.270 nan 0.000 0.436 281 F N 2.185 122.188 119.950 0.087 0.000 2.171 281 F HA 0.208 3.245 4.527 -2.483 0.000 0.300 281 F C 0.786 176.698 175.800 0.188 0.000 1.090 281 F CA 1.277 59.374 58.000 0.162 0.000 1.293 281 F CB -0.197 38.945 39.000 0.236 0.000 1.013 281 F HN 0.209 nan 8.300 nan 0.000 0.486 285 S N 0.855 116.211 115.700 -0.573 0.000 2.579 285 S HA 0.388 3.368 4.470 -2.483 0.000 0.275 285 S C 2.057 176.379 174.600 -0.462 0.000 1.345 285 S CA 0.870 58.614 58.200 -0.758 0.000 1.031 285 S CB 1.150 64.144 63.200 -0.343 0.000 0.892 285 S HN 0.951 nan 8.310 nan 0.000 0.529 286 S N 2.081 117.527 115.700 -0.423 0.000 2.507 286 S HA 0.084 3.064 4.470 -2.483 0.000 0.235 286 S C 0.411 174.925 174.600 -0.144 0.000 0.988 286 S CA 0.488 58.549 58.200 -0.232 0.000 0.944 286 S CB -0.164 62.932 63.200 -0.175 0.000 0.762 286 S HN 0.740 nan 8.310 nan 0.000 0.526 287 E N 0.496 120.616 120.200 -0.132 0.000 3.646 287 E HA 0.509 3.369 4.350 -2.483 0.000 0.211 287 E C 1.033 177.606 176.600 -0.045 0.000 1.034 287 E CA 0.182 56.542 56.400 -0.067 0.000 1.341 287 E CB 0.610 30.287 29.700 -0.039 0.000 1.202 287 E HN 0.427 nan 8.360 nan 0.000 0.447 288 A N 0.798 123.578 122.820 -0.065 0.000 1.884 288 A HA -0.227 2.603 4.320 -2.483 0.000 0.219 288 A C 2.096 179.710 177.584 0.051 0.000 1.197 288 A CA 1.572 53.593 52.037 -0.027 0.000 0.637 288 A CB -0.432 18.544 19.000 -0.039 0.000 0.827 288 A HN 0.389 nan 8.150 nan 0.000 0.450 289 L N -0.193 121.063 121.223 0.054 0.000 1.989 289 L HA -0.206 2.644 4.340 -2.483 0.000 0.211 289 L C 2.508 179.473 176.870 0.157 0.000 1.071 289 L CA 2.809 57.713 54.840 0.107 0.000 0.749 289 L CB -0.389 41.702 42.059 0.052 0.000 0.890 289 L HN 0.510 nan 8.230 nan 0.000 0.431 290 K N -0.945 119.510 120.400 0.091 0.000 2.057 290 K HA -0.201 2.629 4.320 -2.483 0.000 0.207 290 K C 1.697 178.411 176.600 0.189 0.000 1.049 290 K CA 1.857 58.207 56.287 0.106 0.000 0.931 290 K CB -0.188 32.333 32.500 0.034 0.000 0.714 290 K HN 0.388 nan 8.250 nan 0.000 0.440 291 D N 0.403 120.885 120.400 0.137 0.000 2.144 291 D HA -0.093 3.057 4.640 -2.483 0.000 0.200 291 D C 2.034 178.470 176.300 0.225 0.000 0.978 291 D CA 0.995 55.088 54.000 0.155 0.000 0.833 291 D CB -0.027 40.815 40.800 0.071 0.000 0.961 291 D HN 0.237 nan 8.370 nan 0.000 0.470 292 R N -0.605 120.018 120.500 0.206 0.000 2.092 292 R HA -0.126 2.725 4.340 -2.483 0.000 0.231 292 R C 2.252 178.660 176.300 0.180 0.000 1.119 292 R CA 0.799 57.011 56.100 0.186 0.000 0.970 292 R CB -0.357 30.076 30.300 0.221 0.000 0.864 292 R HN 0.278 nan 8.270 nan 0.000 0.440 293 Y N 1.873 122.323 120.300 0.250 0.000 2.163 293 Y HA -0.228 2.831 4.550 -2.484 0.000 0.288 293 Y C 1.711 177.727 175.900 0.194 0.000 1.136 293 Y CA 1.711 60.000 58.100 0.314 0.000 1.147 293 Y CB -0.010 38.650 38.460 0.334 0.000 0.987 293 Y HN 0.005 nan 8.280 nan 0.000 0.509 294 D N 0.184 120.873 120.400 0.481 0.000 2.117 294 D HA -0.180 2.970 4.640 -2.483 0.000 0.197 294 D C 0.815 177.389 176.300 0.457 0.000 0.987 294 D CA 0.936 55.213 54.000 0.462 0.000 0.829 294 D CB -0.777 40.294 40.800 0.453 0.000 0.961 294 D HN 0.227 nan 8.370 nan 0.000 0.460 298 F N 3.217 123.035 119.950 -0.219 0.000 2.234 298 F HA -0.065 2.972 4.527 -2.483 0.000 0.299 298 F C 2.076 177.734 175.800 -0.237 0.000 1.087 298 F CA 1.585 59.374 58.000 -0.351 0.000 1.340 298 F CB 0.262 38.657 39.000 -1.009 0.000 1.031 298 F HN 0.112 nan 8.300 nan 0.000 0.500 299 Q N -0.108 119.516 119.800 -0.294 0.000 2.119 299 Q HA -0.110 2.740 4.340 -2.483 0.000 0.201 299 Q C 2.586 178.521 176.000 -0.108 0.000 0.972 299 Q CA 1.564 57.238 55.803 -0.214 0.000 0.847 299 Q CB -1.150 27.523 28.738 -0.110 0.000 0.903 299 Q HN 0.361 nan 8.270 nan 0.000 0.433 300 V N 0.832 120.579 119.914 -0.278 0.000 2.358 300 V HA -0.208 2.422 4.120 -2.483 0.000 0.246 300 V C 2.038 177.942 176.094 -0.316 0.000 1.047 300 V CA 1.581 63.589 62.300 -0.485 0.000 1.035 300 V CB -0.736 30.701 31.823 -0.643 0.000 0.658 300 V HN 0.185 nan 8.190 nan 0.000 0.452 301 F N 1.095 120.747 119.950 -0.497 0.000 2.134 301 F HA -0.221 2.815 4.527 -2.484 0.000 0.299 301 F C 2.510 178.023 175.800 -0.479 0.000 1.097 301 F CA 1.954 59.633 58.000 -0.535 0.000 1.264 301 F CB -0.329 38.482 39.000 -0.316 0.000 1.001 301 F HN 0.149 nan 8.300 nan 0.000 0.479 302 Q N -1.102 118.335 119.800 -0.605 0.000 2.124 302 Q HA -0.261 2.589 4.340 -2.483 0.000 0.202 302 Q C 2.032 177.815 176.000 -0.362 0.000 0.977 302 Q CA 1.927 57.375 55.803 -0.591 0.000 0.850 302 Q CB -0.751 27.700 28.738 -0.478 0.000 0.901 302 Q HN 0.701 nan 8.270 nan 0.000 0.429 303 W N 1.457 122.556 121.300 -0.336 0.000 2.333 303 W HA -0.198 2.972 4.660 -2.484 0.000 0.316 303 W C 1.511 177.894 176.519 -0.225 0.000 1.215 303 W CA 1.313 58.550 57.345 -0.180 0.000 1.278 303 W CB -0.553 28.940 29.460 0.055 0.000 1.154 303 W HN 0.018 nan 8.180 nan 0.000 0.486 304 L N 0.946 121.809 121.223 -0.600 0.000 2.079 304 L HA -0.202 2.648 4.340 -2.483 0.000 0.210 304 L C 2.365 178.943 176.870 -0.486 0.000 1.081 304 L CA 1.953 56.319 54.840 -0.790 0.000 0.752 304 L CB -0.878 40.773 42.059 -0.681 0.000 0.896 304 L HN 0.255 nan 8.230 nan 0.000 0.433 305 I N -3.587 116.622 120.570 -0.601 0.000 3.875 305 I HA 0.381 3.061 4.170 -2.483 0.000 0.329 305 I C 1.163 176.779 176.117 -0.836 0.000 1.295 305 I CA 0.286 61.302 61.300 -0.474 0.000 1.129 305 I CB -0.193 37.418 38.000 -0.648 0.000 1.008 305 I HN 0.144 nan 8.210 nan 0.000 0.413 306 G N 1.862 110.120 108.800 -0.903 0.000 2.273 306 G HA2 -0.220 2.250 3.960 -2.483 0.000 0.280 306 G HA3 -0.220 2.250 3.960 -2.483 0.000 0.280 306 G C 0.315 174.803 174.900 -0.686 0.000 1.047 306 G CA 0.112 44.543 45.100 -1.116 0.000 0.869 306 G HN 0.975 nan 8.290 nan 0.000 0.502 307 A N 0.295 122.831 122.820 -0.474 0.000 2.350 307 A HA 0.713 3.543 4.320 -2.483 0.000 0.293 307 A C 1.382 178.852 177.584 -0.190 0.000 1.231 307 A CA 0.933 52.789 52.037 -0.302 0.000 0.883 307 A CB 0.337 19.170 19.000 -0.279 0.000 1.133 307 A HN 1.459 nan 8.150 nan 0.000 0.533 308 T N -0.412 114.065 114.554 -0.128 0.000 3.069 308 T HA 0.122 2.982 4.350 -2.483 0.000 0.252 308 T C 0.417 175.158 174.700 0.067 0.000 1.053 308 T CA 0.178 62.257 62.100 -0.035 0.000 0.964 308 T CB 0.128 68.974 68.868 -0.038 0.000 1.005 308 T HN 0.539 nan 8.240 nan 0.000 0.532 309 Q N 1.238 121.061 119.800 0.038 0.000 2.206 309 Q HA 0.323 3.173 4.340 -2.483 0.000 0.265 309 Q C 0.857 176.774 176.000 -0.138 0.000 0.866 309 Q CA -0.218 55.640 55.803 0.092 0.000 1.073 309 Q CB 0.815 29.613 28.738 0.100 0.000 1.165 309 Q HN 0.576 nan 8.270 nan 0.000 0.465 310 G N 1.627 110.384 108.800 -0.072 0.000 3.401 310 G HA2 0.129 2.599 3.960 -2.483 0.000 0.251 310 G HA3 0.129 2.599 3.960 -2.483 0.000 0.251 310 G C 0.251 175.148 174.900 -0.004 0.000 0.960 310 G CA -0.232 44.816 45.100 -0.086 0.000 1.900 310 G HN 0.351 nan 8.290 nan 0.000 0.645 311 H N -1.510 117.509 119.070 -0.085 0.000 2.548 311 H HA 0.594 3.660 4.556 -2.484 0.000 0.366 311 H C 1.660 177.021 175.328 0.055 0.000 1.433 311 H CA -0.342 55.580 56.048 -0.210 0.000 1.443 311 H CB 0.516 29.767 29.762 -0.852 0.000 1.594 311 H HN 0.011 nan 8.280 nan 0.000 0.608 312 A N 0.188 123.192 122.820 0.307 0.000 1.978 312 A HA -0.182 2.648 4.320 -2.483 0.000 0.220 312 A C 1.858 179.644 177.584 0.337 0.000 1.170 312 A CA 1.676 53.921 52.037 0.347 0.000 0.636 312 A CB -0.797 18.336 19.000 0.223 0.000 0.810 312 A HN 0.733 nan 8.150 nan 0.000 0.448 313 K N -0.452 120.181 120.400 0.387 0.000 2.525 313 K HA 0.011 2.842 4.320 -2.483 0.000 0.192 313 K C 0.607 177.325 176.600 0.196 0.000 1.029 313 K CA 0.502 56.949 56.287 0.267 0.000 1.029 313 K CB -0.059 32.563 32.500 0.204 0.000 0.814 313 K HN 0.324 nan 8.250 nan 0.000 0.503 314 N N -0.136 118.504 118.700 -0.100 0.000 2.398 314 N HA 0.075 3.326 4.740 -2.483 0.000 0.188 314 N C -0.897 173.949 175.510 -1.106 0.000 1.122 314 N CA 0.392 53.024 53.050 -0.697 0.000 0.866 314 N CB 0.345 38.259 38.487 -0.955 0.000 0.970 314 N HN -0.030 nan 8.380 nan 0.000 0.462 315 F N -0.728 119.241 119.950 0.032 0.000 2.520 315 F HA 0.562 3.600 4.527 -2.482 0.000 0.322 315 F C 0.387 176.297 175.800 0.182 0.000 1.103 315 F CA -0.752 57.323 58.000 0.124 0.000 0.926 315 F CB 1.887 41.015 39.000 0.213 0.000 1.154 315 F HN -0.353 nan 8.300 nan 0.000 0.453 316 S N 0.862 116.752 115.700 0.317 0.000 2.661 316 S HA 0.852 3.832 4.470 -2.483 0.000 0.285 316 S C -1.180 173.423 174.600 0.005 0.000 1.138 316 S CA -0.852 57.431 58.200 0.137 0.000 0.855 316 S CB 2.410 65.669 63.200 0.098 0.000 1.136 316 S HN 0.520 nan 8.310 nan 0.000 0.484 317 V N -0.613 119.281 119.914 -0.033 0.000 2.876 317 V HA 0.722 3.352 4.120 -2.483 0.000 0.312 317 V C -1.253 174.814 176.094 -0.045 0.000 1.085 317 V CA -1.016 61.272 62.300 -0.019 0.000 0.945 317 V CB 1.005 32.934 31.823 0.177 0.000 1.017 317 V HN 0.756 nan 8.190 nan 0.000 0.428 318 F N 2.646 122.660 119.950 0.106 0.000 2.399 318 F HA 0.590 3.626 4.527 -2.485 0.000 0.342 318 F C 0.507 176.385 175.800 0.131 0.000 1.106 318 F CA -0.301 57.759 58.000 0.099 0.000 1.196 318 F CB 1.118 40.156 39.000 0.062 0.000 1.163 318 F HN 0.349 nan 8.300 nan 0.000 0.547 319 I N 3.430 124.191 120.570 0.318 0.000 2.312 319 I HA 0.208 2.888 4.170 -2.483 0.000 0.290 319 I C -0.271 175.968 176.117 0.204 0.000 1.008 319 I CA -0.431 61.014 61.300 0.242 0.000 1.226 319 I CB 1.003 39.115 38.000 0.188 0.000 1.371 319 I HN 0.609 nan 8.210 nan 0.000 0.468 320 Q N 4.067 123.967 119.800 0.167 0.000 2.180 320 Q HA 0.654 3.504 4.340 -2.483 0.000 0.241 320 Q C 0.067 176.121 176.000 0.089 0.000 0.970 320 Q CA -1.039 54.824 55.803 0.100 0.000 0.919 320 Q CB 1.384 30.159 28.738 0.062 0.000 1.222 320 Q HN 0.757 nan 8.270 nan 0.000 0.482 321 A N 0.340 123.195 122.820 0.060 0.000 2.603 321 A HA 0.277 3.107 4.320 -2.483 0.000 0.235 321 A C 1.223 178.848 177.584 0.070 0.000 1.035 321 A CA 1.043 53.124 52.037 0.073 0.000 0.755 321 A CB -1.005 18.057 19.000 0.104 0.000 0.954 321 A HN 1.048 nan 8.150 nan 0.000 0.511 322 G N 0.866 109.693 108.800 0.045 0.000 2.184 322 G HA2 0.109 2.579 3.960 -2.483 0.000 0.264 322 G HA3 0.109 2.579 3.960 -2.483 0.000 0.264 322 G C 1.723 176.650 174.900 0.044 0.000 0.975 322 G CA 1.128 46.241 45.100 0.021 0.000 0.642 322 G HN 2.926 nan 8.290 nan 0.000 0.536 323 G N -1.446 107.402 108.800 0.081 0.000 2.157 323 G HA2 0.090 2.560 3.960 -2.483 0.000 0.248 323 G HA3 0.090 2.560 3.960 -2.483 0.000 0.248 323 G C 0.820 175.824 174.900 0.173 0.000 0.979 323 G CA 1.364 46.537 45.100 0.121 0.000 0.650 323 G HN 2.369 nan 8.290 nan 0.000 0.529 324 S N -0.241 115.528 115.700 0.114 0.000 2.617 324 S HA 0.776 3.756 4.470 -2.483 0.000 0.259 324 S C -0.114 174.578 174.600 0.153 0.000 1.301 324 S CA 0.436 58.670 58.200 0.057 0.000 0.984 324 S CB 1.267 64.443 63.200 -0.041 0.000 0.954 324 S HN 1.808 nan 8.310 nan 0.000 0.572 325 Y N -2.186 118.116 120.300 0.003 0.000 2.656 325 Y HA 0.800 3.861 4.550 -2.483 0.000 0.334 325 Y C -0.820 175.075 175.900 -0.008 0.000 1.179 325 Y CA -1.479 56.637 58.100 0.026 0.000 1.050 325 Y CB 1.111 39.591 38.460 0.033 0.000 1.308 325 Y HN 1.055 nan 8.280 nan 0.000 0.456 326 R N 1.431 122.050 120.500 0.199 0.000 2.680 326 R HA 0.650 3.500 4.340 -2.483 0.000 0.269 326 R C -2.158 174.230 176.300 0.147 0.000 1.026 326 R CA -1.133 55.030 56.100 0.105 0.000 0.889 326 R CB 1.791 32.132 30.300 0.067 0.000 1.241 326 R HN 0.748 nan 8.270 nan 0.000 0.463 327 L N 2.262 123.521 121.223 0.060 0.000 2.490 327 L HA 0.151 3.001 4.340 -2.483 0.000 0.274 327 L C 0.318 177.062 176.870 -0.209 0.000 1.201 327 L CA 0.945 55.762 54.840 -0.038 0.000 0.869 327 L CB 1.051 43.092 42.059 -0.028 0.000 1.123 327 L HN 0.933 nan 8.230 nan 0.000 0.484 328 T N 2.872 117.142 114.554 -0.474 0.000 2.810 328 T HA 0.572 3.432 4.350 -2.483 0.000 0.277 328 T C -2.344 171.844 174.700 -0.853 0.000 0.973 328 T CA -1.622 59.944 62.100 -0.891 0.000 0.949 328 T CB 0.782 68.909 68.868 -1.235 0.000 1.075 328 T HN 0.440 nan 8.240 nan 0.000 0.537 329 P HA 0.294 nan 4.420 nan 0.000 0.273 329 P C -0.597 176.263 177.300 -0.733 0.000 1.250 329 P CA -0.413 62.153 63.100 -0.890 0.000 0.793 329 P CB 0.160 31.437 31.700 -0.705 0.000 1.011 330 F N 0.380 120.169 119.950 -0.268 0.000 2.378 330 F HA 0.460 3.496 4.527 -2.484 0.000 0.319 330 F C 0.703 176.464 175.800 -0.065 0.000 1.155 330 F CA 0.534 58.271 58.000 -0.438 0.000 1.157 330 F CB 0.086 38.508 39.000 -0.965 0.000 1.252 330 F HN 0.367 nan 8.300 nan 0.000 0.550 331 Y N -2.890 117.439 120.300 0.049 0.000 2.788 331 Y HA 0.421 3.483 4.550 -2.480 0.000 0.335 331 Y C -0.938 174.995 175.900 0.054 0.000 1.287 331 Y CA -2.344 55.821 58.100 0.109 0.000 1.068 331 Y CB 0.319 38.883 38.460 0.173 0.000 1.340 331 Y HN 0.414 nan 8.280 nan 0.000 0.449 332 D N 0.709 121.249 120.400 0.234 0.000 2.697 332 D HA -0.165 2.986 4.640 -2.483 0.000 0.238 332 D C -1.002 175.330 176.300 0.054 0.000 1.152 332 D CA 1.199 55.274 54.000 0.125 0.000 0.666 332 D CB -0.894 39.973 40.800 0.111 0.000 1.037 332 D HN 0.621 nan 8.370 nan 0.000 0.423 333 I N 0.796 121.442 120.570 0.126 0.000 2.312 333 I HA 0.460 3.140 4.170 -2.483 0.000 0.290 333 I C 0.556 176.745 176.117 0.120 0.000 1.008 333 I CA -0.635 60.755 61.300 0.151 0.000 1.226 333 I CB 1.290 39.459 38.000 0.281 0.000 1.371 333 I HN 0.039 nan 8.210 nan 0.000 0.468 334 I N 4.776 125.377 120.570 0.052 0.000 2.656 334 I HA 0.304 2.984 4.170 -2.483 0.000 0.292 334 I C -0.325 175.759 176.117 -0.054 0.000 1.144 334 I CA -0.136 61.185 61.300 0.034 0.000 1.038 334 I CB 2.261 40.284 38.000 0.039 0.000 1.244 334 I HN 0.514 nan 8.210 nan 0.000 0.420 335 S N 4.523 120.183 115.700 -0.068 0.000 2.554 335 S HA 0.610 3.590 4.470 -2.483 0.000 0.278 335 S C 0.823 175.304 174.600 -0.199 0.000 1.242 335 S CA 0.111 58.182 58.200 -0.214 0.000 1.051 335 S CB 1.651 64.761 63.200 -0.149 0.000 0.986 335 S HN 0.737 nan 8.310 nan 0.000 0.502 336 A N 4.424 127.043 122.820 -0.336 0.000 2.218 336 A HA 0.266 3.096 4.320 -2.483 0.000 0.209 336 A C 1.354 178.881 177.584 -0.096 0.000 1.168 336 A CA 0.101 52.021 52.037 -0.194 0.000 0.804 336 A CB -0.638 18.246 19.000 -0.194 0.000 0.834 336 A HN 0.901 nan 8.150 nan 0.000 0.482 337 F N 0.653 120.551 119.950 -0.086 0.000 2.126 337 F HA -0.114 2.924 4.527 -2.482 0.000 0.299 337 F C -0.416 175.333 175.800 -0.085 0.000 1.096 337 F CA 0.980 58.920 58.000 -0.099 0.000 1.255 337 F CB -1.107 37.819 39.000 -0.124 0.000 0.997 337 F HN 0.208 nan 8.300 nan 0.000 0.479 338 P HA -0.076 nan 4.420 nan 0.000 0.230 338 P C 1.121 178.430 177.300 0.015 0.000 1.158 338 P CA 0.913 64.032 63.100 0.031 0.000 0.769 338 P CB 0.066 31.769 31.700 0.005 0.000 0.807 339 V N -1.463 118.464 119.914 0.021 0.000 3.650 339 V HA 0.041 2.671 4.120 -2.483 0.000 0.271 339 V C 1.229 177.333 176.094 0.016 0.000 1.281 339 V CA 0.182 62.488 62.300 0.010 0.000 1.120 339 V CB -0.615 31.210 31.823 0.003 0.000 0.856 339 V HN 0.063 nan 8.190 nan 0.000 0.443 340 L N 0.530 121.770 121.223 0.028 0.000 2.467 340 L HA 0.412 3.262 4.340 -2.483 0.000 0.270 340 L C 1.713 178.581 176.870 -0.003 0.000 1.205 340 L CA 1.233 56.081 54.840 0.014 0.000 0.828 340 L CB 0.042 42.105 42.059 0.007 0.000 1.101 340 L HN 0.414 nan 8.230 nan 0.000 0.479 341 G N 1.637 110.436 108.800 -0.001 0.000 5.266 341 G HA2 -0.373 2.097 3.960 -2.483 0.000 0.262 341 G HA3 -0.373 2.097 3.960 -2.483 0.000 0.262 341 G C 0.954 175.863 174.900 0.015 0.000 1.359 341 G CA 0.749 45.854 45.100 0.008 0.000 0.955 341 G HN 1.113 nan 8.290 nan 0.000 0.754 342 G N 0.407 109.210 108.800 0.005 0.000 3.889 342 G HA2 -0.196 2.274 3.960 -2.483 0.000 0.260 342 G HA3 -0.196 2.274 3.960 -2.483 0.000 0.260 342 G C 2.020 176.925 174.900 0.009 0.000 0.899 342 G CA 4.122 49.224 45.100 0.004 0.000 0.756 342 G HN 2.006 nan 8.290 nan 0.000 1.407 343 T N -2.152 112.408 114.554 0.010 0.000 2.613 343 T HA 0.359 3.220 4.350 -2.483 0.000 0.248 343 T C 2.034 176.746 174.700 0.019 0.000 1.107 343 T CA 2.101 64.208 62.100 0.011 0.000 1.238 343 T CB -0.486 68.388 68.868 0.009 0.000 0.899 343 T HN 1.407 nan 8.240 nan 0.000 0.400 344 G N -0.030 108.786 108.800 0.026 0.000 3.193 344 G HA2 0.307 2.777 3.960 -2.483 0.000 0.183 344 G HA3 0.307 2.777 3.960 -2.483 0.000 0.183 344 G C 0.180 175.117 174.900 0.061 0.000 1.254 344 G CA -0.488 44.635 45.100 0.038 0.000 0.898 344 G HN 0.449 nan 8.290 nan 0.000 0.816 345 I N 2.821 123.422 120.570 0.052 0.000 2.741 345 I HA 0.113 2.793 4.170 -2.483 0.000 0.288 345 I C 0.217 176.398 176.117 0.106 0.000 1.192 345 I CA 0.308 61.648 61.300 0.067 0.000 1.426 345 I CB -0.226 37.798 38.000 0.039 0.000 1.367 345 I HN 0.120 nan 8.210 nan 0.000 0.563 346 H N 5.503 124.582 119.070 0.016 0.000 2.567 346 H HA 0.175 3.241 4.556 -2.483 0.000 0.345 346 H C 0.771 176.119 175.328 0.034 0.000 1.169 346 H CA -0.777 55.283 56.048 0.020 0.000 1.227 346 H CB 2.328 32.098 29.762 0.013 0.000 1.607 346 H HN 0.507 nan 8.280 nan 0.000 0.534 347 I N 2.600 122.980 120.570 -0.316 0.000 2.151 347 I HA -0.295 2.385 4.170 -2.483 0.000 0.243 347 I C 2.183 178.337 176.117 0.061 0.000 1.080 347 I CA 2.149 63.388 61.300 -0.102 0.000 1.339 347 I CB -0.517 37.368 38.000 -0.192 0.000 1.039 347 I HN 0.635 nan 8.210 nan 0.000 0.409 348 S N -0.529 115.281 115.700 0.183 0.000 2.500 348 S HA -0.111 2.869 4.470 -2.483 0.000 0.239 348 S C 1.415 176.089 174.600 0.123 0.000 0.989 348 S CA 1.050 59.356 58.200 0.176 0.000 0.951 348 S CB -0.654 62.676 63.200 0.217 0.000 0.759 348 S HN 0.535 nan 8.310 nan 0.000 0.523 349 D N 1.168 121.641 120.400 0.122 0.000 2.348 349 D HA 0.199 3.349 4.640 -2.483 0.000 0.211 349 D C 0.296 176.623 176.300 0.045 0.000 0.998 349 D CA 0.127 54.172 54.000 0.075 0.000 0.873 349 D CB 0.013 40.860 40.800 0.078 0.000 0.925 349 D HN 0.427 nan 8.370 nan 0.000 0.524 350 L N 1.831 123.082 121.223 0.047 0.000 2.361 350 L HA 0.171 3.021 4.340 -2.483 0.000 0.278 350 L C 0.445 177.326 176.870 0.018 0.000 1.113 350 L CA 0.058 54.908 54.840 0.017 0.000 0.849 350 L CB 0.491 42.551 42.059 0.002 0.000 1.155 350 L HN -0.369 nan 8.230 nan 0.000 0.452 351 K N 4.744 125.147 120.400 0.006 0.000 2.375 351 K HA 0.552 3.382 4.320 -2.483 0.000 0.249 351 K C -0.605 176.004 176.600 0.016 0.000 0.942 351 K CA -0.839 55.456 56.287 0.012 0.000 0.806 351 K CB 2.581 35.087 32.500 0.009 0.000 1.227 351 K HN 0.427 nan 8.250 nan 0.000 0.430 352 L N 1.975 123.210 121.223 0.020 0.000 2.426 352 L HA 0.189 3.039 4.340 -2.483 0.000 0.271 352 L C 1.043 177.954 176.870 0.070 0.000 1.169 352 L CA -0.270 54.588 54.840 0.030 0.000 0.836 352 L CB 0.717 42.785 42.059 0.016 0.000 1.112 352 L HN 0.736 nan 8.230 nan 0.000 0.465 356 L N 0.235 121.372 121.223 -0.144 0.000 2.376 356 L HA 0.469 3.319 4.340 -2.483 0.000 0.267 356 L C 0.748 177.551 176.870 -0.112 0.000 1.035 356 L CA -1.142 53.595 54.840 -0.171 0.000 0.800 356 L CB 1.209 43.056 42.059 -0.353 0.000 1.290 356 L HN 0.470 nan 8.230 nan 0.000 0.462 357 N N 0.216 118.874 118.700 -0.070 0.000 2.518 357 N HA 0.393 3.643 4.740 -2.483 0.000 0.266 357 N C -0.746 174.771 175.510 0.011 0.000 1.196 357 N CA -0.064 52.972 53.050 -0.024 0.000 0.947 357 N CB 1.370 39.855 38.487 -0.003 0.000 1.098 357 N HN 0.613 nan 8.380 nan 0.000 0.450 358 A N 0.458 123.290 122.820 0.019 0.000 2.479 358 A HA 0.353 3.184 4.320 -2.483 0.000 0.296 358 A C 0.916 178.523 177.584 0.038 0.000 1.121 358 A CA -0.552 51.526 52.037 0.069 0.000 0.743 358 A CB 0.882 19.883 19.000 0.001 0.000 1.323 358 A HN 0.653 nan 8.150 nan 0.000 0.415 359 S N -0.037 115.688 115.700 0.041 0.000 2.419 359 S HA -0.114 2.866 4.470 -2.483 0.000 0.233 359 S C 0.902 175.507 174.600 0.008 0.000 1.016 359 S CA 1.816 60.025 58.200 0.015 0.000 0.974 359 S CB -0.286 62.918 63.200 0.007 0.000 0.786 359 S HN 0.633 nan 8.310 nan 0.000 0.492 360 K N 0.678 121.082 120.400 0.007 0.000 2.478 360 K HA 0.471 3.301 4.320 -2.483 0.000 0.205 360 K C 0.756 177.353 176.600 -0.004 0.000 1.033 360 K CA 0.150 56.437 56.287 0.000 0.000 1.091 360 K CB 1.151 33.651 32.500 -0.001 0.000 0.844 360 K HN 0.481 nan 8.250 nan 0.000 0.507 361 G N 0.718 109.515 108.800 -0.005 0.000 2.341 361 G HA2 -0.003 2.467 3.960 -2.483 0.000 0.059 361 G HA3 -0.003 2.467 3.960 -2.483 0.000 0.059 361 G C -1.509 173.380 174.900 -0.019 0.000 0.897 361 G CA -0.788 44.306 45.100 -0.011 0.000 1.142 361 G HN 0.026 nan 8.290 nan 0.000 0.433 362 K N 0.133 120.514 120.400 -0.032 0.000 2.267 362 K HA 0.707 3.537 4.320 -2.483 0.000 0.246 362 K C -1.219 175.326 176.600 -0.092 0.000 0.954 362 K CA -0.797 55.458 56.287 -0.053 0.000 0.824 362 K CB 2.340 34.815 32.500 -0.041 0.000 1.167 362 K HN 0.255 nan 8.250 nan 0.000 0.431 363 K N 0.858 121.165 120.400 -0.155 0.000 2.358 363 K HA 0.214 3.044 4.320 -2.483 0.000 0.260 363 K C 0.037 176.512 176.600 -0.209 0.000 0.956 363 K CA -0.229 55.904 56.287 -0.257 0.000 0.834 363 K CB 1.172 33.343 32.500 -0.549 0.000 1.102 363 K HN 0.741 nan 8.250 nan 0.000 0.431 364 T N -0.320 114.149 114.554 -0.142 0.000 2.964 364 T HA 0.331 3.191 4.350 -2.483 0.000 0.250 364 T C 0.605 175.277 174.700 -0.047 0.000 0.982 364 T CA -0.066 61.984 62.100 -0.084 0.000 0.959 364 T CB 0.288 69.132 68.868 -0.038 0.000 1.141 364 T HN 0.366 nan 8.240 nan 0.000 0.494 365 A N 1.817 124.612 122.820 -0.042 0.000 2.396 365 A HA 0.589 3.419 4.320 -2.483 0.000 0.279 365 A C 1.371 178.997 177.584 0.070 0.000 1.165 365 A CA -0.498 51.549 52.037 0.016 0.000 0.824 365 A CB -0.564 18.450 19.000 0.024 0.000 1.100 365 A HN 0.488 nan 8.150 nan 0.000 0.516 366 I N 1.389 122.037 120.570 0.129 0.000 2.194 366 I HA -0.262 2.418 4.170 -2.483 0.000 0.246 366 I C 1.884 178.184 176.117 0.306 0.000 1.093 366 I CA 1.947 63.415 61.300 0.280 0.000 1.355 366 I CB -0.077 38.022 38.000 0.165 0.000 1.046 366 I HN 0.779 nan 8.210 nan 0.000 0.413 367 D N 0.605 121.114 120.400 0.182 0.000 2.348 367 D HA -0.119 3.031 4.640 -2.483 0.000 0.216 367 D C 1.760 178.178 176.300 0.197 0.000 0.970 367 D CA 1.002 55.099 54.000 0.163 0.000 0.889 367 D CB 0.178 41.049 40.800 0.118 0.000 0.912 367 D HN 0.232 nan 8.370 nan 0.000 0.524 368 K N -0.578 119.929 120.400 0.178 0.000 2.358 368 K HA 0.194 3.024 4.320 -2.483 0.000 0.200 368 K C 0.320 177.055 176.600 0.226 0.000 1.030 368 K CA -0.186 56.217 56.287 0.194 0.000 1.097 368 K CB 1.443 33.988 32.500 0.075 0.000 0.862 368 K HN 0.186 nan 8.250 nan 0.000 0.534 369 I N 1.483 122.138 120.570 0.142 0.000 2.428 369 I HA 0.108 2.788 4.170 -2.483 0.000 0.289 369 I C -0.428 175.710 176.117 0.035 0.000 1.019 369 I CA -0.369 60.904 61.300 -0.044 0.000 1.351 369 I CB 0.429 38.157 38.000 -0.454 0.000 1.412 369 I HN -0.092 nan 8.210 nan 0.000 0.513 370 Y N 5.861 126.218 120.300 0.096 0.000 2.665 370 Y HA 0.322 3.383 4.550 -2.483 0.000 0.336 370 Y C -1.831 174.022 175.900 -0.078 0.000 1.085 370 Y CA -1.694 56.411 58.100 0.009 0.000 1.096 370 Y CB 0.933 39.415 38.460 0.037 0.000 1.301 370 Y HN 0.341 nan 8.280 nan 0.000 0.493 371 P HA -0.195 nan 4.420 nan 0.000 0.217 371 P C 1.168 178.538 177.300 0.117 0.000 1.148 371 P CA 2.267 65.512 63.100 0.241 0.000 0.828 371 P CB 0.149 32.049 31.700 0.332 0.000 0.783 372 R N -0.893 119.588 120.500 -0.031 0.000 2.105 372 R HA -0.203 2.648 4.340 -2.483 0.000 0.239 372 R C 1.681 177.818 176.300 -0.272 0.000 1.135 372 R CA 1.815 57.806 56.100 -0.181 0.000 0.967 372 R CB -1.652 28.466 30.300 -0.302 0.000 0.861 372 R HN 0.311 nan 8.270 nan 0.000 0.442 373 H N -0.439 118.554 119.070 -0.128 0.000 2.395 373 H HA 0.027 3.093 4.556 -2.483 0.000 0.299 373 H C 1.571 176.710 175.328 -0.314 0.000 1.070 373 H CA 1.833 57.720 56.048 -0.268 0.000 1.356 373 H CB -0.142 29.361 29.762 -0.431 0.000 1.401 373 H HN 0.131 nan 8.280 nan 0.000 0.524 374 F N 0.336 120.255 119.950 -0.051 0.000 2.146 374 F HA -0.122 2.915 4.527 -2.484 0.000 0.298 374 F C 2.106 177.888 175.800 -0.029 0.000 1.096 374 F CA 0.760 58.720 58.000 -0.067 0.000 1.275 374 F CB -0.288 38.645 39.000 -0.110 0.000 1.008 374 F HN 0.031 nan 8.300 nan 0.000 0.480 375 L N -0.340 120.954 121.223 0.118 0.000 2.046 375 L HA -0.226 2.624 4.340 -2.483 0.000 0.208 375 L C 2.724 179.616 176.870 0.037 0.000 1.077 375 L CA 1.165 56.030 54.840 0.042 0.000 0.747 375 L CB -1.013 41.036 42.059 -0.017 0.000 0.896 375 L HN 0.143 nan 8.230 nan 0.000 0.432 376 A N -0.548 122.275 122.820 0.006 0.000 1.933 376 A HA -0.176 2.654 4.320 -2.483 0.000 0.218 376 A C 2.362 179.963 177.584 0.029 0.000 1.175 376 A CA 2.216 54.257 52.037 0.006 0.000 0.628 376 A CB -0.803 18.185 19.000 -0.019 0.000 0.814 376 A HN 0.398 nan 8.150 nan 0.000 0.444 377 T N 0.245 114.817 114.554 0.030 0.000 2.737 377 T HA 0.036 2.897 4.350 -2.483 0.000 0.265 377 T C 2.270 177.027 174.700 0.096 0.000 1.038 377 T CA 1.420 63.545 62.100 0.043 0.000 1.144 377 T CB -0.458 68.419 68.868 0.015 0.000 0.866 377 T HN 0.583 nan 8.240 nan 0.000 0.434 378 A N 1.815 124.723 122.820 0.147 0.000 1.908 378 A HA -0.174 2.656 4.320 -2.483 0.000 0.218 378 A C 2.220 179.915 177.584 0.185 0.000 1.181 378 A CA 2.133 54.322 52.037 0.254 0.000 0.627 378 A CB -0.602 18.604 19.000 0.342 0.000 0.818 378 A HN 0.505 nan 8.150 nan 0.000 0.445 379 K N 0.005 120.471 120.400 0.111 0.000 2.009 379 K HA -0.145 2.685 4.320 -2.483 0.000 0.210 379 K C 1.882 178.527 176.600 0.075 0.000 1.049 379 K CA 2.106 58.440 56.287 0.078 0.000 0.929 379 K CB -0.418 32.111 32.500 0.050 0.000 0.714 379 K HN 0.454 nan 8.250 nan 0.000 0.440 380 V N -0.590 119.363 119.914 0.066 0.000 2.759 380 V HA -0.078 2.552 4.120 -2.483 0.000 0.256 380 V C 1.695 177.832 176.094 0.070 0.000 1.080 380 V CA 1.283 63.617 62.300 0.057 0.000 1.101 380 V CB -0.522 31.326 31.823 0.041 0.000 0.698 380 V HN 0.227 nan 8.190 nan 0.000 0.477 381 L N -0.372 120.909 121.223 0.097 0.000 2.611 381 L HA 0.377 3.227 4.340 -2.483 0.000 0.229 381 L C 1.172 178.128 176.870 0.144 0.000 1.137 381 L CA -0.053 54.853 54.840 0.110 0.000 0.901 381 L CB -0.398 41.729 42.059 0.113 0.000 1.098 381 L HN 0.331 nan 8.230 nan 0.000 0.456 382 R N -0.230 120.352 120.500 0.136 0.000 3.422 382 R HA -0.223 2.627 4.340 -2.483 0.000 0.267 382 R C -0.406 176.010 176.300 0.194 0.000 1.074 382 R CA 0.368 56.545 56.100 0.129 0.000 0.718 382 R CB -2.128 28.230 30.300 0.097 0.000 1.157 382 R HN 0.172 nan 8.270 nan 0.000 0.440 383 F N 1.995 121.980 119.950 0.059 0.000 2.385 383 F HA 0.418 3.455 4.527 -2.482 0.000 0.360 383 F C -1.891 173.946 175.800 0.062 0.000 1.122 383 F CA -3.006 55.036 58.000 0.070 0.000 1.090 383 F CB 0.903 39.948 39.000 0.076 0.000 1.150 383 F HN -0.165 nan 8.300 nan 0.000 0.472 384 P HA -0.081 nan 4.420 nan 0.000 0.260 384 P C 0.703 177.808 177.300 -0.325 0.000 1.172 384 P CA 0.550 63.458 63.100 -0.319 0.000 0.760 384 P CB 0.478 32.010 31.700 -0.280 0.000 0.773 385 E N 3.332 123.462 120.200 -0.116 0.000 2.118 385 E HA -0.209 2.651 4.350 -2.483 0.000 0.195 385 E C 1.568 178.171 176.600 0.005 0.000 0.992 385 E CA 1.151 57.520 56.400 -0.052 0.000 0.804 385 E CB -0.079 29.647 29.700 0.044 0.000 0.741 385 E HN 0.263 nan 8.360 nan 0.000 0.458 386 V N 0.763 120.690 119.914 0.022 0.000 2.407 386 V HA -0.218 2.412 4.120 -2.483 0.000 0.248 386 V C 1.136 177.253 176.094 0.038 0.000 1.055 386 V CA 1.399 63.745 62.300 0.077 0.000 1.049 386 V CB -0.188 31.657 31.823 0.036 0.000 0.662 386 V HN 0.285 nan 8.190 nan 0.000 0.455 390 E N 1.811 122.064 120.200 0.089 0.000 2.085 390 E HA -0.089 2.771 4.350 -2.483 0.000 0.194 390 E C 1.847 178.441 176.600 -0.009 0.000 0.994 390 E CA 1.509 57.943 56.400 0.056 0.000 0.801 390 E CB 0.039 29.825 29.700 0.144 0.000 0.743 390 E HN 0.366 nan 8.360 nan 0.000 0.453 391 I N 0.727 121.278 120.570 -0.031 0.000 2.179 391 I HA -0.305 2.375 4.170 -2.483 0.000 0.242 391 I C 2.412 178.486 176.117 -0.072 0.000 1.088 391 I CA 0.964 62.198 61.300 -0.110 0.000 1.357 391 I CB -0.193 37.707 38.000 -0.166 0.000 1.051 391 I HN 0.217 nan 8.210 nan 0.000 0.409 392 L N 0.254 121.397 121.223 -0.134 0.000 2.056 392 L HA -0.196 2.654 4.340 -2.483 0.000 0.207 392 L C 2.821 179.502 176.870 -0.314 0.000 1.078 392 L CA 1.724 56.446 54.840 -0.196 0.000 0.749 392 L CB -0.732 41.082 42.059 -0.408 0.000 0.901 392 L HN 0.354 nan 8.230 nan 0.000 0.433 393 S N -1.056 114.341 115.700 -0.504 0.000 2.383 393 S HA -0.177 2.803 4.470 -2.483 0.000 0.227 393 S C 1.580 176.151 174.600 -0.048 0.000 1.026 393 S CA 1.184 59.222 58.200 -0.270 0.000 0.981 393 S CB -0.415 62.689 63.200 -0.161 0.000 0.818 393 S HN 0.339 nan 8.310 nan 0.000 0.472 394 D N 1.137 121.492 120.400 -0.076 0.000 2.117 394 D HA 0.008 3.159 4.640 -2.483 0.000 0.197 394 D C 1.504 177.780 176.300 -0.040 0.000 0.987 394 D CA 0.943 54.893 54.000 -0.084 0.000 0.829 394 D CB -0.513 40.181 40.800 -0.177 0.000 0.961 394 D HN 0.425 nan 8.370 nan 0.000 0.460 395 F N 1.283 121.254 119.950 0.035 0.000 2.234 395 F HA -0.030 3.007 4.527 -2.484 0.000 0.299 395 F C 2.423 178.336 175.800 0.188 0.000 1.087 395 F CA 0.710 58.768 58.000 0.095 0.000 1.340 395 F CB -0.703 38.353 39.000 0.094 0.000 1.031 395 F HN -0.093 nan 8.300 nan 0.000 0.500 396 A N 0.589 123.609 122.820 0.334 0.000 1.902 396 A HA -0.145 2.685 4.320 -2.483 0.000 0.217 396 A C 1.591 179.402 177.584 0.379 0.000 1.181 396 A CA 1.240 53.471 52.037 0.323 0.000 0.623 396 A CB -0.745 18.382 19.000 0.212 0.000 0.818 396 A HN 0.425 nan 8.150 nan 0.000 0.443 400 P HA -0.078 nan 4.420 nan 0.000 0.214 400 P C 1.654 178.914 177.300 -0.065 0.000 1.163 400 P CA 2.660 65.669 63.100 -0.152 0.000 0.883 400 P CB 0.115 31.742 31.700 -0.121 0.000 0.788 401 A N -0.175 122.622 122.820 -0.038 0.000 1.902 401 A HA -0.139 2.691 4.320 -2.483 0.000 0.217 401 A C 2.330 179.901 177.584 -0.022 0.000 1.181 401 A CA 2.184 54.209 52.037 -0.020 0.000 0.623 401 A CB -1.661 17.333 19.000 -0.009 0.000 0.818 401 A HN 0.192 nan 8.150 nan 0.000 0.443 402 A N -0.259 122.549 122.820 -0.019 0.000 1.908 402 A HA -0.068 2.762 4.320 -2.483 0.000 0.218 402 A C 2.154 179.717 177.584 -0.035 0.000 1.181 402 A CA 1.553 53.578 52.037 -0.020 0.000 0.627 402 A CB -0.606 18.402 19.000 0.013 0.000 0.818 402 A HN 0.484 nan 8.150 nan 0.000 0.445 403 L N -0.607 120.603 121.223 -0.023 0.000 2.093 403 L HA -0.174 2.676 4.340 -2.483 0.000 0.208 403 L C 2.055 178.924 176.870 -0.002 0.000 1.085 403 L CA 1.307 56.146 54.840 -0.001 0.000 0.755 403 L CB -0.552 41.518 42.059 0.017 0.000 0.904 403 L HN 0.322 nan 8.230 nan 0.000 0.435 404 D N -0.101 120.292 120.400 -0.012 0.000 2.097 404 D HA -0.139 3.011 4.640 -2.483 0.000 0.197 404 D C 1.919 178.208 176.300 -0.018 0.000 0.984 404 D CA 0.998 54.993 54.000 -0.007 0.000 0.826 404 D CB -0.273 40.523 40.800 -0.008 0.000 0.973 404 D HN 0.270 nan 8.370 nan 0.000 0.460 405 N N 0.608 119.289 118.700 -0.031 0.000 2.149 405 N HA -0.110 3.140 4.740 -2.483 0.000 0.188 405 N C 2.017 177.489 175.510 -0.063 0.000 1.019 405 N CA 0.355 53.382 53.050 -0.039 0.000 0.857 405 N CB -0.467 37.996 38.487 -0.040 0.000 0.997 405 N HN 0.076 nan 8.380 nan 0.000 0.426 406 V N 2.039 121.891 119.914 -0.102 0.000 2.490 406 V HA -0.192 2.438 4.120 -2.483 0.000 0.250 406 V C 2.118 178.140 176.094 -0.119 0.000 1.061 406 V CA 1.277 63.475 62.300 -0.171 0.000 1.064 406 V CB -0.339 31.276 31.823 -0.347 0.000 0.670 406 V HN 0.283 nan 8.190 nan 0.000 0.461 407 K N 0.714 121.081 120.400 -0.055 0.000 2.160 407 K HA -0.206 2.624 4.320 -2.483 0.000 0.206 407 K C 2.242 178.833 176.600 -0.015 0.000 1.047 407 K CA 1.983 58.259 56.287 -0.020 0.000 0.930 407 K CB -1.187 31.320 32.500 0.011 0.000 0.720 407 K HN 0.742 nan 8.250 nan 0.000 0.450 408 T N -1.493 113.052 114.554 -0.015 0.000 2.929 408 T HA -0.028 2.832 4.350 -2.483 0.000 0.271 408 T C 1.775 176.483 174.700 0.013 0.000 1.085 408 T CA 1.283 63.383 62.100 0.001 0.000 1.125 408 T CB -0.101 68.765 68.868 -0.003 0.000 0.874 408 T HN -0.013 nan 8.240 nan 0.000 0.494 409 S N 0.756 116.457 115.700 0.001 0.000 2.597 409 S HA 0.428 3.408 4.470 -2.483 0.000 0.224 409 S C 0.281 174.959 174.600 0.131 0.000 0.955 409 S CA -0.449 57.782 58.200 0.050 0.000 0.933 409 S CB -0.219 62.987 63.200 0.010 0.000 0.788 409 S HN 0.472 nan 8.310 nan 0.000 0.488 410 L N 3.663 124.919 121.223 0.055 0.000 2.289 410 L HA 0.417 3.267 4.340 -2.483 0.000 0.285 410 L C -1.972 174.956 176.870 0.096 0.000 1.049 410 L CA -2.090 52.773 54.840 0.038 0.000 0.804 410 L CB 0.512 42.455 42.059 -0.193 0.000 1.195 410 L HN 0.004 nan 8.230 nan 0.000 0.428 411 P HA 0.042 nan 4.420 nan 0.000 0.271 411 P C 0.615 177.999 177.300 0.139 0.000 1.233 411 P CA -0.328 62.841 63.100 0.115 0.000 0.789 411 P CB 0.571 32.323 31.700 0.088 0.000 0.951 412 T N -2.917 111.695 114.554 0.097 0.000 2.962 412 T HA -0.148 2.712 4.350 -2.483 0.000 0.270 412 T C 0.974 175.735 174.700 0.101 0.000 1.088 412 T CA 1.228 63.382 62.100 0.092 0.000 1.127 412 T CB -0.760 68.144 68.868 0.060 0.000 0.883 412 T HN 0.511 nan 8.240 nan 0.000 0.493 413 D N 0.024 120.480 120.400 0.095 0.000 2.325 413 D HA 0.052 3.203 4.640 -2.483 0.000 0.225 413 D C 0.150 176.496 176.300 0.077 0.000 1.096 413 D CA -0.919 53.120 54.000 0.065 0.000 0.844 413 D CB -0.918 39.898 40.800 0.027 0.000 0.925 413 D HN 0.426 nan 8.370 nan 0.000 0.513 414 F N 3.203 123.164 119.950 0.018 0.000 2.578 414 F HA 0.194 3.231 4.527 -2.484 0.000 0.376 414 F C -1.689 174.127 175.800 0.026 0.000 1.085 414 F CA -2.032 55.988 58.000 0.032 0.000 1.260 414 F CB 0.432 39.481 39.000 0.081 0.000 1.095 414 F HN -0.152 nan 8.300 nan 0.000 0.573 415 P HA -0.013 nan 4.420 nan 0.000 0.265 415 P C -0.199 177.076 177.300 -0.042 0.000 1.222 415 P CA 0.244 63.191 63.100 -0.255 0.000 0.767 415 P CB 0.724 32.204 31.700 -0.366 0.000 0.801 416 E N 2.817 123.040 120.200 0.040 0.000 2.153 416 E HA -0.195 2.665 4.350 -2.483 0.000 0.194 416 E C 1.786 178.404 176.600 0.029 0.000 0.988 416 E CA 1.097 57.543 56.400 0.077 0.000 0.811 416 E CB -0.111 29.620 29.700 0.050 0.000 0.746 416 E HN 0.607 nan 8.360 nan 0.000 0.466 417 N N 1.118 119.809 118.700 -0.015 0.000 2.289 417 N HA -0.128 3.122 4.740 -2.483 0.000 0.184 417 N C 1.845 177.331 175.510 -0.041 0.000 1.016 417 N CA 1.016 54.048 53.050 -0.030 0.000 0.872 417 N CB -0.314 38.150 38.487 -0.040 0.000 0.973 417 N HN 0.040 nan 8.380 nan 0.000 0.433 418 V N 1.285 121.172 119.914 -0.045 0.000 2.307 418 V HA -0.167 2.464 4.120 -2.483 0.000 0.245 418 V C 2.761 178.789 176.094 -0.110 0.000 1.045 418 V CA 1.133 63.401 62.300 -0.053 0.000 1.024 418 V CB -0.385 31.407 31.823 -0.051 0.000 0.651 418 V HN 0.118 nan 8.190 nan 0.000 0.449 419 V N -0.193 119.705 119.914 -0.027 0.000 2.287 419 V HA -0.293 2.337 4.120 -2.483 0.000 0.248 419 V C 2.564 178.585 176.094 -0.122 0.000 1.053 419 V CA 2.682 64.886 62.300 -0.159 0.000 1.027 419 V CB -1.222 30.625 31.823 0.040 0.000 0.646 419 V HN 0.589 nan 8.190 nan 0.000 0.447 420 T N 0.436 114.955 114.554 -0.058 0.000 2.684 420 T HA -0.194 2.667 4.350 -2.483 0.000 0.267 420 T C 2.081 176.722 174.700 -0.099 0.000 1.036 420 T CA 1.820 63.883 62.100 -0.062 0.000 1.148 420 T CB -0.493 68.350 68.868 -0.042 0.000 0.863 420 T HN 0.586 nan 8.240 nan 0.000 0.436 421 A N 0.802 123.565 122.820 -0.096 0.000 1.877 421 A HA -0.061 2.769 4.320 -2.483 0.000 0.216 421 A C 2.595 180.095 177.584 -0.141 0.000 1.186 421 A CA 1.593 53.567 52.037 -0.105 0.000 0.620 421 A CB -0.969 18.007 19.000 -0.041 0.000 0.822 421 A HN 0.365 nan 8.150 nan 0.000 0.443 422 V N -0.290 119.563 119.914 -0.101 0.000 2.323 422 V HA -0.210 2.420 4.120 -2.483 0.000 0.244 422 V C 2.421 178.466 176.094 -0.081 0.000 1.041 422 V CA 2.022 64.311 62.300 -0.018 0.000 1.025 422 V CB -0.858 30.923 31.823 -0.069 0.000 0.656 422 V HN 0.602 nan 8.190 nan 0.000 0.451 423 E N 0.822 120.974 120.200 -0.080 0.000 2.049 423 E HA -0.250 2.610 4.350 -2.483 0.000 0.198 423 E C 2.438 178.965 176.600 -0.122 0.000 1.007 423 E CA 2.018 58.393 56.400 -0.042 0.000 0.809 423 E CB -0.214 29.478 29.700 -0.012 0.000 0.749 423 E HN 0.741 nan 8.360 nan 0.000 0.450 424 S N 0.936 116.537 115.700 -0.164 0.000 2.368 424 S HA -0.151 2.829 4.470 -2.483 0.000 0.225 424 S C 1.702 176.123 174.600 -0.297 0.000 1.030 424 S CA 1.163 59.248 58.200 -0.191 0.000 0.999 424 S CB -0.295 62.800 63.200 -0.175 0.000 0.844 424 S HN 0.193 nan 8.310 nan 0.000 0.459 425 N N 1.197 119.594 118.700 -0.505 0.000 2.216 425 N HA 0.041 3.291 4.740 -2.483 0.000 0.183 425 N C 1.827 176.992 175.510 -0.574 0.000 1.017 425 N CA 1.233 53.796 53.050 -0.812 0.000 0.861 425 N CB -0.410 36.898 38.487 -1.964 0.000 0.986 425 N HN 0.320 nan 8.380 nan 0.000 0.428 426 V N 2.056 121.754 119.914 -0.360 0.000 2.343 426 V HA -0.167 2.464 4.120 -2.483 0.000 0.247 426 V C 2.439 178.433 176.094 -0.167 0.000 1.051 426 V CA 1.176 63.352 62.300 -0.207 0.000 1.036 426 V CB -0.445 31.324 31.823 -0.090 0.000 0.654 426 V HN 0.224 nan 8.190 nan 0.000 0.451 427 L N -0.385 120.758 121.223 -0.134 0.000 2.083 427 L HA -0.186 2.664 4.340 -2.483 0.000 0.209 427 L C 2.711 179.561 176.870 -0.034 0.000 1.083 427 L CA 1.758 56.566 54.840 -0.053 0.000 0.752 427 L CB -0.561 41.465 42.059 -0.056 0.000 0.899 427 L HN 0.292 nan 8.230 nan 0.000 0.433 428 R N 0.661 121.086 120.500 -0.126 0.000 2.073 428 R HA -0.163 2.687 4.340 -2.483 0.000 0.234 428 R C 2.280 178.505 176.300 -0.126 0.000 1.134 428 R CA 1.470 57.498 56.100 -0.119 0.000 0.952 428 R CB -0.201 29.994 30.300 -0.175 0.000 0.850 428 R HN 0.293 nan 8.270 nan 0.000 0.433 429 L N -0.161 120.925 121.223 -0.228 0.000 2.109 429 L HA -0.158 2.692 4.340 -2.483 0.000 0.207 429 L C 2.807 179.550 176.870 -0.211 0.000 1.086 429 L CA 1.216 55.860 54.840 -0.327 0.000 0.760 429 L CB -0.882 40.717 42.059 -0.768 0.000 0.910 429 L HN 0.436 nan 8.230 nan 0.000 0.437 430 H N 0.833 119.774 119.070 -0.215 0.000 2.422 430 H HA -0.140 2.926 4.556 -2.483 0.000 0.298 430 H C 1.951 177.290 175.328 0.019 0.000 1.098 430 H CA 1.480 57.482 56.048 -0.077 0.000 1.315 430 H CB 0.117 29.845 29.762 -0.058 0.000 1.382 430 H HN 0.327 nan 8.280 nan 0.000 0.523 431 G N 0.921 109.672 108.800 -0.083 0.000 2.450 431 G HA2 -0.267 2.204 3.960 -2.483 0.000 0.220 431 G HA3 -0.267 2.204 3.960 -2.483 0.000 0.220 431 G C 1.958 176.824 174.900 -0.055 0.000 1.130 431 G CA 0.518 45.570 45.100 -0.079 0.000 0.760 431 G HN 0.411 nan 8.290 nan 0.000 0.557 432 R N -0.436 120.057 120.500 -0.012 0.000 2.189 432 R HA 0.155 3.005 4.340 -2.483 0.000 0.223 432 R C 2.368 178.748 176.300 0.134 0.000 1.092 432 R CA 0.499 56.636 56.100 0.062 0.000 0.989 432 R CB -0.222 30.044 30.300 -0.057 0.000 0.876 432 R HN 0.356 nan 8.270 nan 0.000 0.457 433 L N -0.129 121.150 121.223 0.095 0.000 2.145 433 L HA -0.054 2.796 4.340 -2.483 0.000 0.201 433 L C 2.544 179.499 176.870 0.143 0.000 1.075 433 L CA 1.057 56.019 54.840 0.202 0.000 0.773 433 L CB -0.440 41.716 42.059 0.162 0.000 0.936 433 L HN 0.227 nan 8.230 nan 0.000 0.451 434 S N 0.097 115.722 115.700 -0.125 0.000 2.382 434 S HA -0.187 2.793 4.470 -2.483 0.000 0.228 434 S C 2.042 176.655 174.600 0.022 0.000 1.027 434 S CA 0.781 58.947 58.200 -0.057 0.000 0.991 434 S CB -0.396 62.709 63.200 -0.158 0.000 0.823 434 S HN 0.329 nan 8.310 nan 0.000 0.469 435 R N 0.904 121.410 120.500 0.011 0.000 2.120 435 R HA 0.061 2.911 4.340 -2.483 0.000 0.234 435 R C 2.454 178.746 176.300 -0.014 0.000 1.123 435 R CA 1.530 57.642 56.100 0.018 0.000 0.975 435 R CB -0.195 30.131 30.300 0.042 0.000 0.866 435 R HN 0.630 nan 8.270 nan 0.000 0.446 436 E N -1.145 119.030 120.200 -0.041 0.000 2.276 436 E HA 0.025 2.886 4.350 -2.483 0.000 0.193 436 E C -0.384 175.930 176.600 -0.477 0.000 0.983 436 E CA 0.420 56.663 56.400 -0.263 0.000 0.861 436 E CB 0.392 29.892 29.700 -0.332 0.000 0.817 436 E HN 0.149 nan 8.360 nan 0.000 0.485 437 Y N 0.000 120.334 120.300 0.057 0.000 2.660 437 Y HA 0.000 3.060 4.550 -2.483 0.000 0.201 437 Y CA 0.000 58.133 58.100 0.055 0.000 1.940 437 Y CB 0.000 38.510 38.460 0.084 0.000 1.050 437 Y HN 0.000 nan 8.280 nan 0.000 0.758