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 1l7j_1_A DATA FIRST_RESID 2 DATA SEQUENCE SIKIRDFGLG SDLISLTNKA GVTISFTNLG ARIVDWQKDG KHLILGFDSA DATA SEQUENCE KEYLEKDAYP GATVGPTAGR IKDGLVKISG KDYILNQNEG PQTLHGGEES DATA SEQUENCE IHTKLWTYEV TDLGAEVQVK FSLVSNDGTN GYPGKIEMSV THSFDDDNKW DATA SEQUENCE KIHYEAISDK DTVFNPTGHV YFNLNGDASE SVENHGLRLA ASRFVPLKDQ DATA SEQUENCE TEIVRGDIVD IKNTDLDFRQ EKQLSNAFNS NMEQVQLVKG IDHPFLLDQL DATA SEQUENCE GLDKEQARLT LDDTSISVFT DQPSIVIFTA NFGDLGTLYH EKKQVHHGGI DATA SEQUENCE TFECQVSPGS EQIPELGDIS LKAGEKYQAT TIYSLHTK 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 S HA 0.000 nan 4.470 nan 0.000 0.327 2 S C 0.000 174.633 174.600 0.054 0.000 1.055 2 S CA 0.000 58.228 58.200 0.046 0.000 1.107 2 S CB 0.000 63.225 63.200 0.042 0.000 0.593 3 I N 1.527 122.125 120.570 0.047 0.000 2.569 3 I HA 0.573 4.736 4.170 -0.010 0.000 0.290 3 I C -0.903 175.239 176.117 0.042 0.000 1.088 3 I CA -0.504 60.825 61.300 0.048 0.000 1.047 3 I CB 2.290 40.320 38.000 0.049 0.000 1.237 3 I HN 0.536 nan 8.210 nan 0.000 0.421 4 K N 7.028 127.450 120.400 0.037 0.000 2.535 4 K HA 0.568 4.882 4.320 -0.010 0.000 0.250 4 K C -1.399 175.222 176.600 0.035 0.000 0.948 4 K CA -0.665 55.643 56.287 0.036 0.000 0.796 4 K CB 2.814 35.332 32.500 0.029 0.000 1.216 4 K HN 0.404 nan 8.250 nan 0.000 0.432 5 I N 2.896 123.498 120.570 0.053 0.000 2.354 5 I HA 0.447 4.611 4.170 -0.010 0.000 0.292 5 I C 0.215 176.376 176.117 0.072 0.000 0.989 5 I CA -0.642 60.699 61.300 0.069 0.000 1.188 5 I CB 1.373 39.441 38.000 0.112 0.000 1.342 5 I HN 0.522 nan 8.210 nan 0.000 0.457 6 R N 4.109 124.654 120.500 0.074 0.000 2.808 6 R HA 0.322 4.656 4.340 -0.010 0.000 0.272 6 R C -1.165 175.214 176.300 0.132 0.000 0.995 6 R CA -0.651 55.505 56.100 0.095 0.000 0.917 6 R CB 2.388 32.740 30.300 0.088 0.000 1.217 6 R HN 0.582 nan 8.270 nan 0.000 0.471 7 D N 2.774 123.259 120.400 0.143 0.000 2.339 7 D HA 0.034 4.668 4.640 -0.010 0.000 0.256 7 D C 0.121 176.568 176.300 0.246 0.000 1.214 7 D CA 0.016 54.117 54.000 0.167 0.000 0.877 7 D CB 0.522 41.392 40.800 0.116 0.000 1.111 7 D HN 0.403 nan 8.370 nan 0.000 0.478 8 F N 2.703 122.688 119.950 0.057 0.000 2.743 8 F HA 0.214 4.735 4.527 -0.011 0.000 0.297 8 F C 1.170 177.005 175.800 0.059 0.000 1.131 8 F CA 0.811 58.846 58.000 0.058 0.000 1.426 8 F CB 0.035 39.068 39.000 0.056 0.000 1.116 8 F HN 0.600 nan 8.300 nan 0.000 0.583 9 G N -0.373 108.484 108.800 0.096 0.000 2.576 9 G HA2 -0.030 3.924 3.960 -0.010 0.000 0.686 9 G HA3 -0.030 3.924 3.960 -0.010 0.000 0.686 9 G C 0.169 175.091 174.900 0.037 0.000 1.242 9 G CA -0.613 44.487 45.100 0.000 0.000 0.819 9 G HN 0.358 nan 8.290 nan 0.000 0.655 10 L N -0.524 120.710 121.223 0.018 0.000 4.367 10 L HA -0.237 4.097 4.340 -0.010 0.000 0.424 10 L C 2.036 178.939 176.870 0.056 0.000 1.152 10 L CA 1.557 56.413 54.840 0.028 0.000 0.974 10 L CB -1.629 40.443 42.059 0.021 0.000 2.012 10 L HN 3.000 nan 8.230 nan 0.000 0.922 11 G N -0.925 107.918 108.800 0.072 0.000 2.175 11 G HA2 -0.279 3.675 3.960 -0.010 0.000 0.244 11 G HA3 -0.279 3.675 3.960 -0.010 0.000 0.244 11 G C 0.274 175.252 174.900 0.131 0.000 0.982 11 G CA 0.477 45.631 45.100 0.090 0.000 0.641 11 G HN 0.932 nan 8.290 nan 0.000 0.527 12 S N 0.148 115.942 115.700 0.156 0.000 2.610 12 S HA 0.683 5.147 4.470 -0.010 0.000 0.273 12 S C -0.487 174.253 174.600 0.233 0.000 1.274 12 S CA -0.429 57.895 58.200 0.206 0.000 1.023 12 S CB 2.277 65.615 63.200 0.230 0.000 0.962 12 S HN 0.143 nan 8.310 nan 0.000 0.523 13 D N 0.253 120.779 120.400 0.210 0.000 2.268 13 D HA 0.603 5.237 4.640 -0.010 0.000 0.249 13 D C -0.877 175.432 176.300 0.014 0.000 1.008 13 D CA -0.443 53.653 54.000 0.160 0.000 0.939 13 D CB 1.436 42.373 40.800 0.229 0.000 1.170 13 D HN 0.500 nan 8.370 nan 0.000 0.468 14 L N 1.301 122.501 121.223 -0.039 0.000 2.404 14 L HA 0.475 4.809 4.340 -0.010 0.000 0.272 14 L C -1.722 175.063 176.870 -0.141 0.000 0.980 14 L CA -0.508 54.196 54.840 -0.227 0.000 0.836 14 L CB 1.136 42.999 42.059 -0.326 0.000 1.238 14 L HN 0.182 nan 8.230 nan 0.000 0.408 15 I N 4.329 124.804 120.570 -0.158 0.000 2.307 15 I HA 0.457 4.621 4.170 -0.010 0.000 0.289 15 I C -0.104 175.975 176.117 -0.063 0.000 1.021 15 I CA 0.117 61.368 61.300 -0.081 0.000 1.224 15 I CB 1.379 39.325 38.000 -0.091 0.000 1.376 15 I HN 0.636 nan 8.210 nan 0.000 0.470 16 S N 7.015 122.680 115.700 -0.060 0.000 2.454 16 S HA 0.829 5.292 4.470 -0.010 0.000 0.306 16 S C -0.443 174.148 174.600 -0.016 0.000 1.100 16 S CA -0.911 57.238 58.200 -0.085 0.000 1.087 16 S CB 1.199 64.339 63.200 -0.100 0.000 1.019 16 S HN 0.372 nan 8.310 nan 0.000 0.480 17 L N 2.370 123.587 121.223 -0.010 0.000 2.329 17 L HA 0.659 4.993 4.340 -0.010 0.000 0.279 17 L C -0.375 176.579 176.870 0.140 0.000 1.014 17 L CA -0.680 54.217 54.840 0.094 0.000 0.814 17 L CB 1.832 44.012 42.059 0.202 0.000 1.257 17 L HN 0.570 nan 8.230 nan 0.000 0.424 18 T N 1.596 116.252 114.554 0.169 0.000 2.812 18 T HA 0.315 4.659 4.350 -0.010 0.000 0.282 18 T C -0.127 174.686 174.700 0.189 0.000 0.990 18 T CA -0.804 61.413 62.100 0.195 0.000 0.960 18 T CB 1.548 70.482 68.868 0.110 0.000 0.948 18 T HN 0.697 nan 8.240 nan 0.000 0.438 19 N N 2.301 121.132 118.700 0.217 0.000 2.443 19 N HA 0.260 4.994 4.740 -0.010 0.000 0.294 19 N C 0.555 176.094 175.510 0.048 0.000 1.289 19 N CA -0.745 52.338 53.050 0.056 0.000 0.966 19 N CB 0.655 39.081 38.487 -0.102 0.000 1.122 19 N HN 0.375 nan 8.380 nan 0.000 0.569 20 K N -1.142 119.263 120.400 0.008 0.000 2.459 20 K HA 0.191 4.505 4.320 -0.010 0.000 0.193 20 K C 1.000 177.618 176.600 0.030 0.000 1.030 20 K CA 0.638 56.935 56.287 0.017 0.000 1.026 20 K CB 0.073 32.575 32.500 0.003 0.000 0.809 20 K HN 0.589 nan 8.250 nan 0.000 0.504 21 A N 0.528 123.375 122.820 0.044 0.000 2.308 21 A HA 0.281 4.594 4.320 -0.010 0.000 0.217 21 A C 1.373 179.006 177.584 0.082 0.000 1.216 21 A CA 0.466 52.539 52.037 0.061 0.000 0.864 21 A CB -0.203 18.839 19.000 0.070 0.000 0.902 21 A HN 0.325 nan 8.150 nan 0.000 0.499 22 G N -0.987 107.868 108.800 0.093 0.000 2.153 22 G HA2 -0.206 3.747 3.960 -0.010 0.000 0.252 22 G HA3 -0.206 3.747 3.960 -0.010 0.000 0.252 22 G C 0.169 175.155 174.900 0.143 0.000 0.994 22 G CA 0.251 45.409 45.100 0.098 0.000 0.698 22 G HN 0.766 nan 8.290 nan 0.000 0.521 23 V N 2.009 122.061 119.914 0.230 0.000 2.488 23 V HA 0.482 4.595 4.120 -0.010 0.000 0.277 23 V C 1.068 177.384 176.094 0.369 0.000 1.046 23 V CA 0.501 63.000 62.300 0.331 0.000 0.986 23 V CB 1.091 33.206 31.823 0.487 0.000 0.989 23 V HN 0.439 nan 8.190 nan 0.000 0.475 24 T N 5.710 120.385 114.554 0.202 0.000 2.902 24 T HA 0.791 5.135 4.350 -0.010 0.000 0.280 24 T C -0.290 174.355 174.700 -0.092 0.000 0.992 24 T CA -0.461 61.684 62.100 0.075 0.000 1.015 24 T CB 1.929 70.814 68.868 0.030 0.000 1.044 24 T HN 0.558 nan 8.240 nan 0.000 0.520 25 I N 0.972 121.356 120.570 -0.311 0.000 2.785 25 I HA 0.459 4.622 4.170 -0.010 0.000 0.293 25 I C -1.491 174.233 176.117 -0.654 0.000 1.446 25 I CA -0.363 60.526 61.300 -0.684 0.000 1.028 25 I CB 1.856 39.017 38.000 -1.399 0.000 1.349 25 I HN 0.927 nan 8.210 nan 0.000 0.438 26 S N 4.807 119.987 115.700 -0.866 0.000 2.540 26 S HA 0.794 5.257 4.470 -0.010 0.000 0.275 26 S C -1.258 172.726 174.600 -1.027 0.000 1.123 26 S CA -0.638 57.121 58.200 -0.736 0.000 0.907 26 S CB 1.644 64.584 63.200 -0.433 0.000 1.081 26 S HN 0.399 nan 8.310 nan 0.000 0.476 27 F N 0.439 120.134 119.950 -0.424 0.000 2.631 27 F HA 0.845 5.366 4.527 -0.011 0.000 0.328 27 F C 0.635 176.172 175.800 -0.438 0.000 1.067 27 F CA -0.741 56.993 58.000 -0.444 0.000 0.969 27 F CB 2.163 40.985 39.000 -0.298 0.000 1.332 27 F HN 0.727 nan 8.300 nan 0.000 0.490 28 T N -0.310 114.070 114.554 -0.291 0.000 2.906 28 T HA 0.241 4.584 4.350 -0.010 0.000 0.295 28 T C 0.457 174.938 174.700 -0.365 0.000 1.061 28 T CA -0.787 61.120 62.100 -0.322 0.000 1.000 28 T CB 0.987 69.642 68.868 -0.356 0.000 1.103 28 T HN 0.681 nan 8.240 nan 0.000 0.486 29 N N 3.698 122.305 118.700 -0.155 0.000 2.512 29 N HA -0.032 4.702 4.740 -0.010 0.000 0.183 29 N C 0.904 176.376 175.510 -0.063 0.000 1.073 29 N CA 0.065 53.050 53.050 -0.109 0.000 0.911 29 N CB -0.372 38.340 38.487 0.375 0.000 0.964 29 N HN 0.544 nan 8.380 nan 0.000 0.447 30 L N 1.391 122.590 121.223 -0.040 0.000 2.617 30 L HA 0.188 4.522 4.340 -0.010 0.000 0.282 30 L C 0.615 177.435 176.870 -0.083 0.000 1.174 30 L CA 1.027 55.877 54.840 0.017 0.000 1.016 30 L CB -1.139 40.950 42.059 0.051 0.000 1.337 30 L HN 0.524 nan 8.230 nan 0.000 0.460 31 G N 3.669 112.478 108.800 0.015 0.000 2.136 31 G HA2 -0.250 3.703 3.960 -0.010 0.000 0.242 31 G HA3 -0.250 3.703 3.960 -0.010 0.000 0.242 31 G C 0.750 175.365 174.900 -0.476 0.000 0.989 31 G CA 0.058 45.145 45.100 -0.022 0.000 0.682 31 G HN 1.714 nan 8.290 nan 0.000 0.522 32 A N -1.090 121.120 122.820 -1.018 0.000 2.511 32 A HA -0.024 4.289 4.320 -0.010 0.000 0.297 32 A C 1.036 178.254 177.584 -0.610 0.000 1.476 32 A CA 2.572 53.754 52.037 -1.424 0.000 0.757 32 A CB -1.641 16.259 19.000 -1.834 0.000 1.072 32 A HN 2.180 nan 8.150 nan 0.000 0.413 33 R N -0.346 119.873 120.500 -0.469 0.000 2.782 33 R HA 0.872 5.206 4.340 -0.010 0.000 0.258 33 R C 0.195 176.337 176.300 -0.264 0.000 1.055 33 R CA -0.726 55.224 56.100 -0.251 0.000 1.065 33 R CB 1.308 31.441 30.300 -0.279 0.000 1.172 33 R HN 0.734 nan 8.270 nan 0.000 0.510 34 I N 2.089 122.474 120.570 -0.308 0.000 2.321 34 I HA 0.127 4.291 4.170 -0.010 0.000 0.291 34 I C 0.001 175.800 176.117 -0.530 0.000 0.998 34 I CA -0.662 60.234 61.300 -0.674 0.000 1.227 34 I CB 1.747 39.110 38.000 -1.062 0.000 1.368 34 I HN 0.560 nan 8.210 nan 0.000 0.466 35 V N 6.032 125.614 119.914 -0.554 0.000 2.725 35 V HA 0.136 4.249 4.120 -0.010 0.000 0.247 35 V C 0.283 176.243 176.094 -0.223 0.000 1.058 35 V CA 1.032 63.153 62.300 -0.298 0.000 1.080 35 V CB -0.456 31.147 31.823 -0.367 0.000 0.713 35 V HN 0.866 nan 8.190 nan 0.000 0.465 36 D N -2.946 117.232 120.400 -0.369 0.000 2.710 36 D HA 0.259 4.893 4.640 -0.010 0.000 0.276 36 D C -2.453 173.696 176.300 -0.252 0.000 1.267 36 D CA -0.440 53.435 54.000 -0.209 0.000 0.772 36 D CB 1.673 42.443 40.800 -0.050 0.000 1.299 36 D HN -0.115 nan 8.370 nan 0.000 0.421 37 W N 3.051 124.175 121.300 -0.293 0.000 2.916 37 W HA 0.378 5.032 4.660 -0.010 0.000 0.317 37 W C -1.392 175.057 176.519 -0.117 0.000 1.047 37 W CA -0.391 56.765 57.345 -0.316 0.000 1.234 37 W CB 0.378 29.611 29.460 -0.379 0.000 1.143 37 W HN 0.378 nan 8.180 nan 0.000 0.372 38 Q N 3.035 122.912 119.800 0.128 0.000 2.240 38 Q HA 0.640 4.974 4.340 -0.010 0.000 0.260 38 Q C -0.690 175.273 176.000 -0.061 0.000 1.018 38 Q CA -1.066 54.722 55.803 -0.026 0.000 0.898 38 Q CB 2.968 31.666 28.738 -0.067 0.000 1.301 38 Q HN 0.261 nan 8.270 nan 0.000 0.469 39 K N 1.389 121.728 120.400 -0.102 0.000 2.805 39 K HA 0.082 4.396 4.320 -0.010 0.000 0.276 39 K C -1.602 174.955 176.600 -0.072 0.000 1.209 39 K CA -0.016 56.228 56.287 -0.072 0.000 1.065 39 K CB 0.338 32.776 32.500 -0.104 0.000 1.363 39 K HN 0.686 nan 8.250 nan 0.000 0.546 40 D N 2.378 122.745 120.400 -0.054 0.000 3.062 40 D HA -0.114 4.520 4.640 -0.010 0.000 0.216 40 D C 0.519 176.769 176.300 -0.084 0.000 1.097 40 D CA 1.530 55.498 54.000 -0.053 0.000 0.858 40 D CB -1.226 39.548 40.800 -0.043 0.000 1.092 40 D HN 1.042 nan 8.370 nan 0.000 0.438 41 G N -0.571 108.161 108.800 -0.114 0.000 2.143 41 G HA2 -0.332 3.622 3.960 -0.010 0.000 0.249 41 G HA3 -0.332 3.622 3.960 -0.010 0.000 0.249 41 G C 0.220 174.956 174.900 -0.274 0.000 0.981 41 G CA 0.442 45.440 45.100 -0.171 0.000 0.665 41 G HN 0.211 nan 8.290 nan 0.000 0.528 42 K N 1.353 121.610 120.400 -0.238 0.000 2.227 42 K HA 0.452 4.766 4.320 -0.010 0.000 0.280 42 K C 0.125 176.558 176.600 -0.278 0.000 1.041 42 K CA -0.585 55.562 56.287 -0.234 0.000 0.905 42 K CB 0.375 32.793 32.500 -0.137 0.000 1.068 42 K HN 0.427 nan 8.250 nan 0.000 0.470 43 H N 4.763 123.804 119.070 -0.048 0.000 2.527 43 H HA 0.176 4.726 4.556 -0.010 0.000 0.321 43 H C 0.966 176.275 175.328 -0.031 0.000 1.087 43 H CA -0.212 55.812 56.048 -0.039 0.000 1.337 43 H CB 1.079 30.839 29.762 -0.002 0.000 1.440 43 H HN 0.399 nan 8.280 nan 0.000 0.490 44 L N 2.904 124.170 121.223 0.072 0.000 2.616 44 L HA 0.328 4.662 4.340 -0.010 0.000 0.229 44 L C 1.025 177.988 176.870 0.154 0.000 1.110 44 L CA 0.336 55.213 54.840 0.061 0.000 0.884 44 L CB 0.157 42.127 42.059 -0.149 0.000 1.115 44 L HN 0.386 nan 8.230 nan 0.000 0.481 45 I N -2.590 118.007 120.570 0.046 0.000 3.239 45 I HA 0.457 4.621 4.170 -0.010 0.000 0.314 45 I C -1.228 174.801 176.117 -0.147 0.000 1.126 45 I CA -1.032 60.201 61.300 -0.112 0.000 0.973 45 I CB 2.545 40.380 38.000 -0.274 0.000 1.252 45 I HN -0.211 nan 8.210 nan 0.000 0.463 46 L N 2.391 123.457 121.223 -0.262 0.000 2.289 46 L HA 0.806 5.140 4.340 -0.010 0.000 0.285 46 L C 0.153 176.791 176.870 -0.386 0.000 1.049 46 L CA -0.242 54.296 54.840 -0.502 0.000 0.804 46 L CB 1.262 42.847 42.059 -0.790 0.000 1.195 46 L HN 0.964 nan 8.230 nan 0.000 0.428 47 G N 2.442 111.013 108.800 -0.382 0.000 2.601 47 G HA2 0.508 4.462 3.960 -0.010 0.000 0.291 47 G HA3 0.508 4.462 3.960 -0.010 0.000 0.291 47 G C -1.567 172.989 174.900 -0.572 0.000 1.456 47 G CA -0.563 44.334 45.100 -0.338 0.000 0.804 47 G HN 0.313 nan 8.290 nan 0.000 0.499 48 F N -0.642 119.177 119.950 -0.218 0.000 2.525 48 F HA 0.434 4.954 4.527 -0.011 0.000 0.346 48 F C 0.961 176.745 175.800 -0.028 0.000 1.072 48 F CA -0.962 56.792 58.000 -0.408 0.000 1.033 48 F CB 1.797 40.317 39.000 -0.800 0.000 1.324 48 F HN 0.345 nan 8.300 nan 0.000 0.491 49 D N -0.454 120.034 120.400 0.147 0.000 2.360 49 D HA 0.063 4.697 4.640 -0.010 0.000 0.210 49 D C -0.107 176.086 176.300 -0.177 0.000 1.047 49 D CA 0.608 54.691 54.000 0.138 0.000 0.854 49 D CB 0.516 41.402 40.800 0.142 0.000 0.936 49 D HN 0.392 nan 8.370 nan 0.000 0.514 50 S N -1.121 114.316 115.700 -0.439 0.000 2.596 50 S HA 0.600 5.064 4.470 -0.010 0.000 0.270 50 S C 0.739 174.938 174.600 -0.669 0.000 1.155 50 S CA -0.430 57.235 58.200 -0.892 0.000 0.827 50 S CB 2.053 64.982 63.200 -0.452 0.000 1.130 50 S HN -0.081 nan 8.310 nan 0.000 0.467 51 A N 1.638 124.081 122.820 -0.628 0.000 1.865 51 A HA -0.049 4.264 4.320 -0.010 0.000 0.217 51 A C 1.984 179.554 177.584 -0.024 0.000 1.191 51 A CA 1.716 53.720 52.037 -0.055 0.000 0.623 51 A CB -1.076 17.946 19.000 0.037 0.000 0.826 51 A HN 0.852 nan 8.150 nan 0.000 0.444 52 K N -0.360 119.958 120.400 -0.135 0.000 2.144 52 K HA -0.252 4.062 4.320 -0.010 0.000 0.209 52 K C 1.929 178.395 176.600 -0.224 0.000 1.047 52 K CA 1.929 58.129 56.287 -0.145 0.000 0.927 52 K CB -0.282 32.125 32.500 -0.156 0.000 0.716 52 K HN 0.674 nan 8.250 nan 0.000 0.454 53 E N -0.469 119.522 120.200 -0.349 0.000 2.085 53 E HA -0.213 4.130 4.350 -0.010 0.000 0.194 53 E C 1.976 178.120 176.600 -0.759 0.000 0.994 53 E CA 1.491 57.476 56.400 -0.691 0.000 0.801 53 E CB -0.191 28.986 29.700 -0.873 0.000 0.743 53 E HN 0.420 nan 8.360 nan 0.000 0.453 54 Y N 0.631 120.836 120.300 -0.158 0.000 2.163 54 Y HA -0.147 4.397 4.550 -0.011 0.000 0.288 54 Y C 2.274 178.133 175.900 -0.068 0.000 1.136 54 Y CA 0.818 58.950 58.100 0.053 0.000 1.147 54 Y CB -0.096 38.464 38.460 0.167 0.000 0.987 54 Y HN -0.022 nan 8.280 nan 0.000 0.509 55 L N -0.427 120.832 121.223 0.060 0.000 2.275 55 L HA -0.190 4.143 4.340 -0.010 0.000 0.215 55 L C 1.779 178.596 176.870 -0.089 0.000 1.119 55 L CA 1.400 56.233 54.840 -0.011 0.000 0.790 55 L CB -0.212 41.837 42.059 -0.017 0.000 0.919 55 L HN 0.288 nan 8.230 nan 0.000 0.443 56 E N -1.020 119.075 120.200 -0.176 0.000 2.307 56 E HA -0.036 4.308 4.350 -0.010 0.000 0.195 56 E C 1.858 178.309 176.600 -0.249 0.000 0.975 56 E CA 0.264 56.542 56.400 -0.203 0.000 0.878 56 E CB 0.440 30.005 29.700 -0.224 0.000 0.845 56 E HN 0.340 nan 8.360 nan 0.000 0.488 57 K N -0.253 119.924 120.400 -0.372 0.000 2.225 57 K HA 0.068 4.382 4.320 -0.010 0.000 0.204 57 K C -0.116 176.358 176.600 -0.210 0.000 1.047 57 K CA 0.498 56.548 56.287 -0.395 0.000 0.970 57 K CB 0.706 32.738 32.500 -0.779 0.000 0.939 57 K HN -0.141 nan 8.250 nan 0.000 0.472 58 D N -1.098 119.245 120.400 -0.096 0.000 2.419 58 D HA 0.206 4.839 4.640 -0.010 0.000 0.219 58 D C -0.871 175.562 176.300 0.221 0.000 1.349 58 D CA -0.187 53.864 54.000 0.084 0.000 0.964 58 D CB 1.551 42.414 40.800 0.107 0.000 1.463 58 D HN 0.096 nan 8.370 nan 0.000 0.573 59 A N 3.019 125.883 122.820 0.075 0.000 2.238 59 A HA 0.054 4.367 4.320 -0.010 0.000 0.208 59 A C 0.889 178.498 177.584 0.042 0.000 1.177 59 A CA 0.569 52.669 52.037 0.106 0.000 0.804 59 A CB -0.367 18.652 19.000 0.031 0.000 0.823 59 A HN 0.627 nan 8.150 nan 0.000 0.482 60 Y N 0.232 120.600 120.300 0.114 0.000 2.436 60 Y HA 0.083 4.626 4.550 -0.011 0.000 0.288 60 Y C -1.399 174.451 175.900 -0.083 0.000 1.112 60 Y CA -0.640 57.365 58.100 -0.160 0.000 1.220 60 Y CB -0.730 37.460 38.460 -0.449 0.000 1.073 60 Y HN 0.146 nan 8.280 nan 0.000 0.552 61 P HA -0.025 nan 4.420 nan 0.000 0.258 61 P C 0.932 178.412 177.300 0.301 0.000 1.172 61 P CA 2.074 65.443 63.100 0.448 0.000 0.762 61 P CB 0.310 32.201 31.700 0.318 0.000 0.764 62 G N 2.273 111.265 108.800 0.319 0.000 2.220 62 G HA2 -0.266 3.687 3.960 -0.010 0.000 0.269 62 G HA3 -0.266 3.687 3.960 -0.010 0.000 0.269 62 G C 0.535 175.505 174.900 0.116 0.000 0.977 62 G CA 0.238 45.428 45.100 0.149 0.000 0.634 62 G HN 0.869 nan 8.290 nan 0.000 0.539 63 A N -0.261 122.630 122.820 0.117 0.000 2.327 63 A HA 0.655 4.969 4.320 -0.010 0.000 0.255 63 A C 0.750 178.429 177.584 0.159 0.000 1.099 63 A CA 1.082 53.167 52.037 0.080 0.000 0.801 63 A CB 0.310 19.376 19.000 0.110 0.000 1.062 63 A HN 0.741 nan 8.150 nan 0.000 0.496 64 T N 1.004 115.623 114.554 0.108 0.000 2.729 64 T HA 0.433 4.777 4.350 -0.010 0.000 0.296 64 T C -0.380 174.441 174.700 0.202 0.000 0.928 64 T CA 0.002 62.199 62.100 0.162 0.000 1.045 64 T CB 0.452 69.337 68.868 0.029 0.000 0.902 64 T HN 0.425 nan 8.240 nan 0.000 0.500 65 V N 3.178 123.182 119.914 0.150 0.000 2.555 65 V HA 0.928 5.042 4.120 -0.010 0.000 0.302 65 V C 0.527 176.648 176.094 0.045 0.000 1.038 65 V CA 0.242 62.596 62.300 0.091 0.000 0.887 65 V CB 1.623 33.373 31.823 -0.122 0.000 0.991 65 V HN 1.125 nan 8.190 nan 0.000 0.434 66 G N 5.224 114.071 108.800 0.078 0.000 2.356 66 G HA2 0.247 4.201 3.960 -0.010 0.000 0.281 66 G HA3 0.247 4.201 3.960 -0.010 0.000 0.281 66 G C -2.715 172.142 174.900 -0.071 0.000 1.246 66 G CA 0.120 45.169 45.100 -0.084 0.000 0.889 66 G HN 0.367 nan 8.290 nan 0.000 0.486 67 P HA 0.019 nan 4.420 nan 0.000 0.217 67 P C 1.005 177.984 177.300 -0.534 0.000 1.148 67 P CA 1.962 64.719 63.100 -0.572 0.000 0.828 67 P CB -0.221 31.029 31.700 -0.750 0.000 0.783 68 T N -2.755 111.673 114.554 -0.210 0.000 2.770 68 T HA 0.728 5.072 4.350 -0.010 0.000 0.283 68 T C -0.144 174.576 174.700 0.033 0.000 0.988 68 T CA -1.025 61.039 62.100 -0.059 0.000 0.957 68 T CB 1.694 70.635 68.868 0.122 0.000 0.930 68 T HN 0.064 nan 8.240 nan 0.000 0.443 69 A N 2.871 125.700 122.820 0.016 0.000 2.327 69 A HA 0.913 5.227 4.320 -0.010 0.000 0.283 69 A C 1.103 178.788 177.584 0.168 0.000 1.127 69 A CA 0.266 52.407 52.037 0.174 0.000 0.810 69 A CB -0.340 18.695 19.000 0.059 0.000 1.066 69 A HN 2.253 nan 8.150 nan 0.000 0.492 70 G N 1.375 110.294 108.800 0.199 0.000 2.582 70 G HA2 -0.053 3.901 3.960 -0.010 0.000 0.222 70 G HA3 -0.053 3.901 3.960 -0.010 0.000 0.222 70 G C -0.465 174.304 174.900 -0.219 0.000 1.311 70 G CA -0.306 44.724 45.100 -0.117 0.000 0.915 70 G HN 1.033 nan 8.290 nan 0.000 0.528 71 R N -0.780 119.617 120.500 -0.172 0.000 2.668 71 R HA 0.753 5.087 4.340 -0.010 0.000 0.279 71 R C -0.190 176.071 176.300 -0.065 0.000 0.976 71 R CA -0.843 55.176 56.100 -0.134 0.000 0.978 71 R CB 1.454 31.671 30.300 -0.140 0.000 1.133 71 R HN 0.433 nan 8.270 nan 0.000 0.484 72 I N 1.860 122.406 120.570 -0.041 0.000 2.439 72 I HA 0.194 4.358 4.170 -0.010 0.000 0.285 72 I C 0.071 176.175 176.117 -0.022 0.000 1.021 72 I CA -0.900 60.389 61.300 -0.019 0.000 1.091 72 I CB 1.700 39.701 38.000 0.002 0.000 1.242 72 I HN 0.501 nan 8.210 nan 0.000 0.439 73 K N 6.731 127.118 120.400 -0.022 0.000 2.466 73 K HA -0.098 4.216 4.320 -0.010 0.000 0.278 73 K C 0.057 176.649 176.600 -0.014 0.000 1.048 73 K CA 0.813 57.087 56.287 -0.020 0.000 1.088 73 K CB 0.285 32.774 32.500 -0.019 0.000 0.884 73 K HN 0.610 nan 8.250 nan 0.000 0.478 74 D N 3.135 123.526 120.400 -0.014 0.000 3.070 74 D HA -0.210 4.424 4.640 -0.010 0.000 0.220 74 D C 0.719 177.012 176.300 -0.010 0.000 1.176 74 D CA 1.466 55.460 54.000 -0.011 0.000 0.924 74 D CB -1.280 39.514 40.800 -0.009 0.000 1.124 74 D HN 1.016 nan 8.370 nan 0.000 0.411 75 G N -0.113 108.680 108.800 -0.012 0.000 2.180 75 G HA2 -0.344 3.610 3.960 -0.010 0.000 0.263 75 G HA3 -0.344 3.610 3.960 -0.010 0.000 0.263 75 G C 0.314 175.202 174.900 -0.020 0.000 0.989 75 G CA 0.753 45.842 45.100 -0.019 0.000 0.692 75 G HN 0.558 nan 8.290 nan 0.000 0.526 76 L N 0.789 122.008 121.223 -0.006 0.000 2.380 76 L HA 0.623 4.957 4.340 -0.010 0.000 0.273 76 L C 0.498 177.381 176.870 0.021 0.000 1.138 76 L CA -0.207 54.639 54.840 0.009 0.000 0.832 76 L CB 1.347 43.411 42.059 0.008 0.000 1.124 76 L HN 0.614 nan 8.230 nan 0.000 0.454 77 V N 1.489 121.434 119.914 0.052 0.000 2.932 77 V HA 0.519 4.633 4.120 -0.010 0.000 0.307 77 V C -0.790 175.380 176.094 0.127 0.000 1.147 77 V CA -1.076 61.262 62.300 0.063 0.000 0.951 77 V CB 1.703 33.543 31.823 0.028 0.000 1.031 77 V HN 0.699 nan 8.190 nan 0.000 0.426 78 K N 3.707 124.169 120.400 0.104 0.000 2.292 78 K HA 0.672 4.985 4.320 -0.010 0.000 0.270 78 K C -1.103 175.573 176.600 0.126 0.000 1.062 78 K CA -0.442 55.921 56.287 0.126 0.000 0.916 78 K CB 1.099 33.644 32.500 0.075 0.000 1.166 78 K HN 0.744 nan 8.250 nan 0.000 0.458 79 I N 2.486 123.178 120.570 0.204 0.000 2.339 79 I HA 0.065 4.229 4.170 -0.010 0.000 0.290 79 I C 0.195 176.402 176.117 0.150 0.000 0.994 79 I CA -0.542 60.826 61.300 0.114 0.000 1.191 79 I CB 1.802 39.755 38.000 -0.078 0.000 1.343 79 I HN 0.651 nan 8.210 nan 0.000 0.458 80 S N 4.863 120.616 115.700 0.088 0.000 3.477 80 S HA -0.223 4.241 4.470 -0.010 0.000 0.371 80 S C 1.074 175.726 174.600 0.087 0.000 0.965 80 S CA 0.858 59.106 58.200 0.079 0.000 1.239 80 S CB -0.980 62.266 63.200 0.078 0.000 0.918 80 S HN 1.298 nan 8.310 nan 0.000 0.498 81 G N 0.560 109.407 108.800 0.078 0.000 4.890 81 G HA2 -0.352 3.601 3.960 -0.010 0.000 0.221 81 G HA3 -0.352 3.601 3.960 -0.010 0.000 0.221 81 G C 0.099 175.039 174.900 0.067 0.000 1.472 81 G CA 0.437 45.574 45.100 0.061 0.000 0.962 81 G HN 0.829 nan 8.290 nan 0.000 0.671 82 K N 2.009 122.456 120.400 0.079 0.000 2.527 82 K HA 0.214 4.527 4.320 -0.010 0.000 0.278 82 K C -0.912 175.707 176.600 0.032 0.000 0.981 82 K CA 0.521 56.815 56.287 0.011 0.000 1.009 82 K CB 0.070 32.528 32.500 -0.069 0.000 0.895 82 K HN 0.288 nan 8.250 nan 0.000 0.493 83 D N 2.677 123.027 120.400 -0.084 0.000 2.280 83 D HA 0.187 4.821 4.640 -0.010 0.000 0.243 83 D C -1.109 175.089 176.300 -0.171 0.000 1.129 83 D CA 0.101 54.079 54.000 -0.037 0.000 0.848 83 D CB 0.423 41.199 40.800 -0.039 0.000 1.107 83 D HN 0.268 nan 8.370 nan 0.000 0.471 84 Y N 1.414 121.697 120.300 -0.030 0.000 2.393 84 Y HA 0.491 5.041 4.550 -0.001 0.000 0.341 84 Y C 0.192 176.051 175.900 -0.068 0.000 0.988 84 Y CA -0.890 57.181 58.100 -0.049 0.000 1.078 84 Y CB 1.326 39.749 38.460 -0.061 0.000 1.203 84 Y HN 0.174 nan 8.280 nan 0.000 0.453 85 I N 4.783 125.395 120.570 0.070 0.000 2.355 85 I HA 0.338 4.501 4.170 -0.010 0.000 0.288 85 I C -0.676 175.423 176.117 -0.030 0.000 0.999 85 I CA -0.304 61.000 61.300 0.007 0.000 1.163 85 I CB 0.771 38.765 38.000 -0.010 0.000 1.316 85 I HN 0.357 nan 8.210 nan 0.000 0.454 86 L N 4.796 125.963 121.223 -0.094 0.000 2.416 86 L HA 0.365 4.699 4.340 -0.010 0.000 0.262 86 L C 0.935 177.762 176.870 -0.072 0.000 1.093 86 L CA -0.794 53.937 54.840 -0.181 0.000 0.801 86 L CB 0.418 42.253 42.059 -0.373 0.000 1.191 86 L HN 0.607 nan 8.230 nan 0.000 0.459 87 N N 1.506 120.183 118.700 -0.038 0.000 2.301 87 N HA -0.095 4.639 4.740 -0.010 0.000 0.267 87 N C -0.857 174.674 175.510 0.035 0.000 1.304 87 N CA 0.164 53.229 53.050 0.025 0.000 0.851 87 N CB 0.451 38.983 38.487 0.075 0.000 1.070 87 N HN 0.530 nan 8.380 nan 0.000 0.483 88 Q N 3.036 122.853 119.800 0.028 0.000 2.361 88 Q HA 0.098 4.432 4.340 -0.010 0.000 0.250 88 Q C 0.414 176.441 176.000 0.044 0.000 1.023 88 Q CA -0.541 55.279 55.803 0.028 0.000 0.915 88 Q CB 1.008 29.755 28.738 0.014 0.000 1.238 88 Q HN 0.551 nan 8.270 nan 0.000 0.451 89 N N 2.204 120.939 118.700 0.058 0.000 2.349 89 N HA -0.072 4.661 4.740 -0.010 0.000 0.180 89 N C -0.382 175.167 175.510 0.066 0.000 1.024 89 N CA 0.747 53.846 53.050 0.082 0.000 0.869 89 N CB 0.656 39.211 38.487 0.112 0.000 1.022 89 N HN 0.537 nan 8.380 nan 0.000 0.433 90 E N 0.156 120.380 120.200 0.039 0.000 2.489 90 E HA 0.397 4.740 4.350 -0.010 0.000 0.232 90 E C 0.198 176.804 176.600 0.009 0.000 0.990 90 E CA -0.164 56.250 56.400 0.023 0.000 0.768 90 E CB 0.049 29.748 29.700 -0.002 0.000 1.270 90 E HN 0.411 nan 8.360 nan 0.000 0.423 91 G N 4.945 113.754 108.800 0.015 0.000 2.543 91 G HA2 -0.292 3.662 3.960 -0.010 0.000 0.286 91 G HA3 -0.292 3.662 3.960 -0.010 0.000 0.286 91 G C -1.753 173.151 174.900 0.007 0.000 1.153 91 G CA 0.115 45.220 45.100 0.009 0.000 0.968 91 G HN 0.557 nan 8.290 nan 0.000 0.544 92 P HA 0.289 nan 4.420 nan 0.000 0.267 92 P C 0.557 177.855 177.300 -0.004 0.000 1.289 92 P CA 0.432 63.532 63.100 -0.001 0.000 0.866 92 P CB 0.512 32.209 31.700 -0.004 0.000 1.309 93 Q N -0.127 119.668 119.800 -0.007 0.000 2.260 93 Q HA 0.365 4.698 4.340 -0.010 0.000 0.238 93 Q C -0.099 175.899 176.000 -0.003 0.000 0.948 93 Q CA 0.480 56.275 55.803 -0.014 0.000 0.895 93 Q CB 0.370 29.088 28.738 -0.032 0.000 1.218 93 Q HN -0.170 nan 8.270 nan 0.000 0.470 94 T N 2.488 117.039 114.554 -0.004 0.000 2.762 94 T HA 0.368 4.712 4.350 -0.010 0.000 0.303 94 T C -0.942 173.759 174.700 0.002 0.000 0.977 94 T CA -0.465 61.649 62.100 0.023 0.000 0.961 94 T CB -0.039 68.849 68.868 0.033 0.000 0.944 94 T HN 0.311 nan 8.240 nan 0.000 0.481 95 L N 6.094 127.318 121.223 0.002 0.000 2.260 95 L HA 0.350 4.683 4.340 -0.010 0.000 0.289 95 L C 0.161 177.045 176.870 0.024 0.000 1.057 95 L CA 0.057 54.831 54.840 -0.109 0.000 0.811 95 L CB -0.365 41.616 42.059 -0.130 0.000 1.184 95 L HN 0.685 nan 8.230 nan 0.000 0.429 96 H N 4.517 123.605 119.070 0.030 0.000 2.592 96 H HA -0.178 4.372 4.556 -0.010 0.000 0.323 96 H C 1.301 176.731 175.328 0.170 0.000 1.117 96 H CA 0.909 56.991 56.048 0.057 0.000 1.120 96 H CB -1.306 28.438 29.762 -0.029 0.000 1.561 96 H HN 1.096 nan 8.280 nan 0.000 0.409 97 G N -1.660 107.312 108.800 0.288 0.000 2.176 97 G HA2 0.043 3.997 3.960 -0.010 0.000 0.253 97 G HA3 0.043 3.997 3.960 -0.010 0.000 0.253 97 G C 0.977 176.093 174.900 0.359 0.000 0.979 97 G CA 0.968 46.267 45.100 0.332 0.000 0.641 97 G HN 1.855 nan 8.290 nan 0.000 0.530 98 G N -0.611 108.361 108.800 0.288 0.000 2.631 98 G HA2 0.361 4.314 3.960 -0.010 0.000 0.504 98 G HA3 0.361 4.314 3.960 -0.010 0.000 0.504 98 G C -0.167 174.876 174.900 0.238 0.000 1.306 98 G CA 0.571 45.809 45.100 0.229 0.000 0.897 98 G HN 1.901 nan 8.290 nan 0.000 0.520 99 E N 0.726 121.027 120.200 0.170 0.000 2.392 99 E HA 0.357 4.700 4.350 -0.010 0.000 0.264 99 E C 0.143 176.809 176.600 0.111 0.000 1.024 99 E CA 0.491 56.977 56.400 0.142 0.000 0.903 99 E CB 0.273 30.029 29.700 0.094 0.000 0.963 99 E HN 0.650 nan 8.360 nan 0.000 0.432 100 E N 0.819 121.057 120.200 0.064 0.000 2.197 100 E HA -0.216 4.128 4.350 -0.010 0.000 0.184 100 E C -0.598 175.976 176.600 -0.042 0.000 1.439 100 E CA 0.723 57.098 56.400 -0.042 0.000 0.688 100 E CB -1.356 28.332 29.700 -0.021 0.000 1.090 100 E HN 0.532 nan 8.360 nan 0.000 0.341 101 S N -0.106 115.575 115.700 -0.031 0.000 2.623 101 S HA 0.444 4.908 4.470 -0.010 0.000 0.278 101 S C 1.813 176.398 174.600 -0.025 0.000 1.148 101 S CA -0.057 58.185 58.200 0.070 0.000 1.028 101 S CB 0.675 64.057 63.200 0.303 0.000 1.145 101 S HN 0.475 nan 8.310 nan 0.000 0.523 102 I N 1.101 121.742 120.570 0.119 0.000 2.479 102 I HA -0.199 3.964 4.170 -0.010 0.000 0.258 102 I C 1.938 178.252 176.117 0.330 0.000 1.165 102 I CA 1.992 63.410 61.300 0.197 0.000 1.422 102 I CB -0.780 37.379 38.000 0.266 0.000 1.087 102 I HN 0.720 nan 8.210 nan 0.000 0.441 103 H N 1.139 120.331 119.070 0.204 0.000 2.529 103 H HA -0.003 4.546 4.556 -0.011 0.000 0.277 103 H C 1.952 177.331 175.328 0.086 0.000 0.999 103 H CA 1.436 57.568 56.048 0.141 0.000 1.256 103 H CB -0.944 28.869 29.762 0.085 0.000 1.402 103 H HN 0.570 nan 8.280 nan 0.000 0.566 104 T N -2.358 111.969 114.554 -0.378 0.000 3.086 104 T HA 0.206 4.549 4.350 -0.010 0.000 0.250 104 T C 0.594 175.257 174.700 -0.063 0.000 1.074 104 T CA -0.462 61.493 62.100 -0.242 0.000 0.988 104 T CB 0.258 68.908 68.868 -0.364 0.000 0.988 104 T HN -0.052 nan 8.240 nan 0.000 0.530 105 K N 1.156 121.565 120.400 0.015 0.000 2.118 105 K HA 0.594 4.907 4.320 -0.010 0.000 0.267 105 K C -0.631 176.076 176.600 0.179 0.000 0.991 105 K CA -0.707 55.605 56.287 0.042 0.000 0.916 105 K CB 1.111 33.577 32.500 -0.057 0.000 1.041 105 K HN 0.212 nan 8.250 nan 0.000 0.455 106 L N 3.730 125.035 121.223 0.137 0.000 2.283 106 L HA 0.280 4.614 4.340 -0.010 0.000 0.287 106 L C -0.535 176.503 176.870 0.280 0.000 1.073 106 L CA -0.613 54.364 54.840 0.228 0.000 0.822 106 L CB 0.262 42.422 42.059 0.169 0.000 1.186 106 L HN 0.433 nan 8.230 nan 0.000 0.436 107 W N 2.446 123.801 121.300 0.092 0.000 2.202 107 W HA 0.280 4.934 4.660 -0.010 0.000 0.332 107 W C 1.067 177.750 176.519 0.274 0.000 1.263 107 W CA -0.598 56.847 57.345 0.165 0.000 1.223 107 W CB 0.503 30.080 29.460 0.195 0.000 1.128 107 W HN 0.434 nan 8.180 nan 0.000 0.573 108 T N 0.157 114.962 114.554 0.418 0.000 2.816 108 T HA 0.637 4.980 4.350 -0.010 0.000 0.282 108 T C -0.901 174.070 174.700 0.451 0.000 0.993 108 T CA -0.278 62.008 62.100 0.310 0.000 0.994 108 T CB 1.043 69.984 68.868 0.122 0.000 1.025 108 T HN 0.478 nan 8.240 nan 0.000 0.529 109 Y N -2.361 118.031 120.300 0.153 0.000 2.656 109 Y HA 0.771 5.315 4.550 -0.011 0.000 0.334 109 Y C -1.373 174.487 175.900 -0.066 0.000 1.179 109 Y CA -1.275 56.821 58.100 -0.007 0.000 1.050 109 Y CB 1.243 39.611 38.460 -0.154 0.000 1.308 109 Y HN 0.778 nan 8.280 nan 0.000 0.456 110 E N 1.489 121.682 120.200 -0.011 0.000 2.331 110 E HA 0.637 4.981 4.350 -0.010 0.000 0.275 110 E C -1.723 174.875 176.600 -0.003 0.000 0.895 110 E CA -1.229 55.145 56.400 -0.044 0.000 0.753 110 E CB 3.363 33.030 29.700 -0.056 0.000 1.216 110 E HN 0.525 nan 8.360 nan 0.000 0.434 111 V N 1.698 121.627 119.914 0.025 0.000 2.513 111 V HA 0.493 4.607 4.120 -0.010 0.000 0.299 111 V C -0.392 175.699 176.094 -0.004 0.000 1.035 111 V CA -0.498 61.807 62.300 0.008 0.000 0.889 111 V CB 2.006 33.863 31.823 0.058 0.000 0.988 111 V HN 0.715 nan 8.190 nan 0.000 0.440 112 T N 2.566 117.112 114.554 -0.014 0.000 2.930 112 T HA 0.225 4.569 4.350 -0.010 0.000 0.313 112 T C -0.817 173.883 174.700 -0.000 0.000 1.019 112 T CA -0.398 61.697 62.100 -0.008 0.000 1.004 112 T CB 0.865 69.724 68.868 -0.015 0.000 0.987 112 T HN 0.755 nan 8.240 nan 0.000 0.456 113 D N 3.435 123.839 120.400 0.006 0.000 2.352 113 D HA 0.165 4.798 4.640 -0.010 0.000 0.245 113 D C 0.671 176.974 176.300 0.004 0.000 1.224 113 D CA -0.497 53.510 54.000 0.011 0.000 0.879 113 D CB 0.539 41.349 40.800 0.016 0.000 1.057 113 D HN 0.454 nan 8.370 nan 0.000 0.491 114 L N 3.167 124.391 121.223 0.001 0.000 2.628 114 L HA 0.292 4.626 4.340 -0.010 0.000 0.229 114 L C 1.769 178.636 176.870 -0.006 0.000 1.137 114 L CA 0.193 55.030 54.840 -0.004 0.000 0.909 114 L CB -0.229 41.825 42.059 -0.009 0.000 1.137 114 L HN 0.746 nan 8.230 nan 0.000 0.470 115 G N 0.744 109.543 108.800 -0.003 0.000 4.677 115 G HA2 -0.377 3.577 3.960 -0.010 0.000 0.215 115 G HA3 -0.377 3.577 3.960 -0.010 0.000 0.215 115 G C 0.943 175.835 174.900 -0.014 0.000 1.506 115 G CA 0.289 45.386 45.100 -0.006 0.000 1.016 115 G HN 0.314 nan 8.290 nan 0.000 0.653 116 A N 0.926 123.732 122.820 -0.024 0.000 2.218 116 A HA 0.605 4.919 4.320 -0.010 0.000 0.209 116 A C 0.735 178.284 177.584 -0.059 0.000 1.168 116 A CA 1.984 53.996 52.037 -0.042 0.000 0.804 116 A CB -0.024 18.952 19.000 -0.040 0.000 0.834 116 A HN 0.854 nan 8.150 nan 0.000 0.482 117 E N -0.867 119.313 120.200 -0.034 0.000 2.335 117 E HA 0.518 4.862 4.350 -0.010 0.000 0.280 117 E C -2.044 174.561 176.600 0.008 0.000 0.918 117 E CA -0.458 55.929 56.400 -0.021 0.000 0.765 117 E CB 2.177 31.866 29.700 -0.018 0.000 1.218 117 E HN -0.049 nan 8.360 nan 0.000 0.425 118 V N 3.654 123.593 119.914 0.041 0.000 2.604 118 V HA 0.404 4.517 4.120 -0.010 0.000 0.305 118 V C -0.854 175.267 176.094 0.044 0.000 1.043 118 V CA -0.631 61.697 62.300 0.046 0.000 0.888 118 V CB 1.844 33.709 31.823 0.070 0.000 0.995 118 V HN 0.651 nan 8.190 nan 0.000 0.429 119 Q N 3.360 123.162 119.800 0.003 0.000 2.353 119 Q HA 0.765 5.099 4.340 -0.010 0.000 0.268 119 Q C -1.539 174.399 176.000 -0.103 0.000 1.045 119 Q CA -0.880 54.901 55.803 -0.038 0.000 0.811 119 Q CB 2.870 31.588 28.738 -0.034 0.000 1.305 119 Q HN 0.439 nan 8.270 nan 0.000 0.447 120 V N 2.326 122.111 119.914 -0.215 0.000 2.326 120 V HA 0.298 4.412 4.120 -0.010 0.000 0.281 120 V C -0.401 175.331 176.094 -0.603 0.000 1.015 120 V CA -0.649 61.401 62.300 -0.417 0.000 0.823 120 V CB 1.242 32.757 31.823 -0.513 0.000 1.009 120 V HN 0.661 nan 8.190 nan 0.000 0.436 121 K N 5.336 125.478 120.400 -0.430 0.000 2.264 121 K HA 0.511 4.825 4.320 -0.010 0.000 0.277 121 K C -1.188 175.257 176.600 -0.258 0.000 1.067 121 K CA -0.373 55.741 56.287 -0.289 0.000 0.900 121 K CB 0.502 32.939 32.500 -0.106 0.000 1.124 121 K HN 0.459 nan 8.250 nan 0.000 0.469 122 F N 1.842 121.826 119.950 0.056 0.000 2.404 122 F HA 0.289 4.810 4.527 -0.010 0.000 0.339 122 F C 0.393 176.460 175.800 0.444 0.000 1.105 122 F CA -0.364 57.763 58.000 0.213 0.000 1.087 122 F CB 1.936 40.886 39.000 -0.082 0.000 1.143 122 F HN 0.372 nan 8.300 nan 0.000 0.491 123 S N 3.452 119.577 115.700 0.709 0.000 2.548 123 S HA 0.831 5.294 4.470 -0.010 0.000 0.286 123 S C -1.577 173.129 174.600 0.177 0.000 1.098 123 S CA -0.651 57.823 58.200 0.457 0.000 0.930 123 S CB 2.247 65.568 63.200 0.202 0.000 1.070 123 S HN 0.500 nan 8.310 nan 0.000 0.480 124 L N 1.924 123.024 121.223 -0.204 0.000 2.591 124 L HA 0.635 4.968 4.340 -0.010 0.000 0.257 124 L C -1.902 174.754 176.870 -0.357 0.000 0.935 124 L CA -0.414 54.093 54.840 -0.555 0.000 0.873 124 L CB 1.775 42.909 42.059 -1.542 0.000 1.397 124 L HN 0.483 nan 8.230 nan 0.000 0.414 125 V N 2.646 122.403 119.914 -0.262 0.000 2.370 125 V HA 0.497 4.611 4.120 -0.010 0.000 0.283 125 V C 0.151 176.150 176.094 -0.157 0.000 1.023 125 V CA -0.431 61.769 62.300 -0.167 0.000 0.857 125 V CB 1.476 33.235 31.823 -0.106 0.000 0.985 125 V HN 0.772 nan 8.190 nan 0.000 0.443 126 S N 4.901 120.527 115.700 -0.124 0.000 2.473 126 S HA 0.308 4.772 4.470 -0.010 0.000 0.312 126 S C 0.299 174.874 174.600 -0.042 0.000 1.087 126 S CA -0.681 57.469 58.200 -0.083 0.000 1.077 126 S CB -0.582 62.577 63.200 -0.068 0.000 1.065 126 S HN 0.840 nan 8.310 nan 0.000 0.510 127 N N 3.417 122.099 118.700 -0.030 0.000 2.345 127 N HA -0.015 4.719 4.740 -0.010 0.000 0.243 127 N C -0.275 175.247 175.510 0.019 0.000 1.246 127 N CA 0.191 53.236 53.050 -0.008 0.000 0.863 127 N CB 0.292 38.778 38.487 -0.003 0.000 1.096 127 N HN 0.594 nan 8.380 nan 0.000 0.446 128 D N 0.672 121.083 120.400 0.018 0.000 2.531 128 D HA 0.117 4.751 4.640 -0.010 0.000 0.239 128 D C 1.208 177.539 176.300 0.051 0.000 1.144 128 D CA 1.671 55.691 54.000 0.034 0.000 0.869 128 D CB -0.111 40.704 40.800 0.025 0.000 1.160 128 D HN 0.695 nan 8.370 nan 0.000 0.484 129 G N 2.707 111.552 108.800 0.076 0.000 2.176 129 G HA2 -0.275 3.679 3.960 -0.010 0.000 0.253 129 G HA3 -0.275 3.679 3.960 -0.010 0.000 0.253 129 G C 0.532 175.493 174.900 0.102 0.000 0.979 129 G CA 0.377 45.529 45.100 0.086 0.000 0.641 129 G HN 0.706 nan 8.290 nan 0.000 0.530 130 T N 1.677 116.300 114.554 0.115 0.000 2.793 130 T HA 0.355 4.698 4.350 -0.010 0.000 0.289 130 T C 0.954 175.787 174.700 0.223 0.000 0.956 130 T CA 0.830 63.007 62.100 0.129 0.000 1.177 130 T CB 0.354 69.278 68.868 0.093 0.000 0.897 130 T HN 0.581 nan 8.240 nan 0.000 0.533 131 N N 1.910 120.706 118.700 0.161 0.000 2.741 131 N HA -0.222 4.511 4.740 -0.010 0.000 0.250 131 N C 1.197 176.735 175.510 0.047 0.000 1.115 131 N CA 1.724 54.871 53.050 0.162 0.000 0.724 131 N CB -1.397 37.261 38.487 0.285 0.000 1.090 131 N HN 1.184 nan 8.380 nan 0.000 0.558 132 G N -2.292 106.528 108.800 0.033 0.000 2.225 132 G HA2 -0.383 3.571 3.960 -0.010 0.000 0.254 132 G HA3 -0.383 3.571 3.960 -0.010 0.000 0.254 132 G C 0.033 174.889 174.900 -0.074 0.000 0.988 132 G CA 0.293 45.376 45.100 -0.029 0.000 0.625 132 G HN 0.460 nan 8.290 nan 0.000 0.527 133 Y N 2.840 123.159 120.300 0.031 0.000 2.650 133 Y HA 0.376 4.921 4.550 -0.008 0.000 0.342 133 Y C -1.469 174.408 175.900 -0.039 0.000 1.110 133 Y CA -1.380 56.711 58.100 -0.014 0.000 1.438 133 Y CB 0.391 38.859 38.460 0.013 0.000 1.181 133 Y HN 0.072 nan 8.280 nan 0.000 0.526 134 P HA 0.189 nan 4.420 nan 0.000 0.267 134 P C 0.406 177.722 177.300 0.027 0.000 1.200 134 P CA 0.292 63.383 63.100 -0.015 0.000 0.772 134 P CB 1.254 32.859 31.700 -0.158 0.000 0.855 135 G N 0.733 109.545 108.800 0.021 0.000 2.450 135 G HA2 0.298 4.251 3.960 -0.010 0.000 0.273 135 G HA3 0.298 4.251 3.960 -0.010 0.000 0.273 135 G C -1.429 173.470 174.900 -0.003 0.000 1.221 135 G CA -0.523 44.581 45.100 0.005 0.000 0.900 135 G HN 0.611 nan 8.290 nan 0.000 0.483 136 K N 0.267 120.659 120.400 -0.014 0.000 2.144 136 K HA 0.556 4.869 4.320 -0.010 0.000 0.270 136 K C -0.845 175.722 176.600 -0.055 0.000 1.005 136 K CA -0.407 55.864 56.287 -0.027 0.000 0.932 136 K CB 0.928 33.411 32.500 -0.028 0.000 1.021 136 K HN 0.364 nan 8.250 nan 0.000 0.462 137 I N 3.666 124.192 120.570 -0.073 0.000 2.371 137 I HA 0.148 4.312 4.170 -0.010 0.000 0.282 137 I C -0.284 175.754 176.117 -0.132 0.000 1.031 137 I CA -0.547 60.673 61.300 -0.132 0.000 1.180 137 I CB 1.319 39.228 38.000 -0.153 0.000 1.336 137 I HN 0.525 nan 8.210 nan 0.000 0.467 138 E N 7.869 127.996 120.200 -0.121 0.000 2.104 138 E HA 0.269 4.613 4.350 -0.010 0.000 0.278 138 E C -0.566 175.977 176.600 -0.094 0.000 1.127 138 E CA 0.015 56.360 56.400 -0.092 0.000 0.897 138 E CB 0.563 30.227 29.700 -0.060 0.000 1.043 138 E HN 0.509 nan 8.360 nan 0.000 0.410 139 M N 1.112 120.679 119.600 -0.054 0.000 2.598 139 M HA 0.519 4.993 4.480 -0.010 0.000 0.317 139 M C -0.136 176.282 176.300 0.196 0.000 1.201 139 M CA -0.722 54.618 55.300 0.068 0.000 0.971 139 M CB 1.969 34.685 32.600 0.194 0.000 1.657 139 M HN 0.118 nan 8.290 nan 0.000 0.470 140 S N 0.729 116.604 115.700 0.291 0.000 2.536 140 S HA 0.682 5.146 4.470 -0.010 0.000 0.271 140 S C -1.343 173.393 174.600 0.226 0.000 1.134 140 S CA -0.764 57.623 58.200 0.311 0.000 0.897 140 S CB 2.363 65.645 63.200 0.136 0.000 1.094 140 S HN 0.487 nan 8.310 nan 0.000 0.473 141 V N 3.059 123.056 119.914 0.139 0.000 2.443 141 V HA 0.503 4.616 4.120 -0.010 0.000 0.293 141 V C -0.398 175.549 176.094 -0.244 0.000 1.021 141 V CA -0.598 61.573 62.300 -0.215 0.000 0.848 141 V CB 1.922 33.470 31.823 -0.458 0.000 0.998 141 V HN 0.931 nan 8.190 nan 0.000 0.424 142 T N 4.197 118.558 114.554 -0.321 0.000 2.795 142 T HA 0.500 4.844 4.350 -0.010 0.000 0.282 142 T C -0.520 173.966 174.700 -0.356 0.000 0.980 142 T CA -0.420 61.525 62.100 -0.258 0.000 1.012 142 T CB 0.551 69.355 68.868 -0.105 0.000 0.936 142 T HN 0.559 nan 8.240 nan 0.000 0.457 143 H N 2.215 121.132 119.070 -0.256 0.000 2.551 143 H HA 0.530 5.080 4.556 -0.010 0.000 0.321 143 H C -0.072 175.087 175.328 -0.281 0.000 1.028 143 H CA -0.463 55.361 56.048 -0.373 0.000 1.215 143 H CB 1.331 30.306 29.762 -1.312 0.000 1.414 143 H HN 0.747 nan 8.280 nan 0.000 0.480 144 S N 2.873 118.680 115.700 0.178 0.000 2.568 144 S HA 0.639 5.102 4.470 -0.010 0.000 0.293 144 S C -1.020 173.841 174.600 0.435 0.000 1.089 144 S CA -0.853 57.472 58.200 0.208 0.000 0.945 144 S CB 2.386 65.661 63.200 0.125 0.000 1.077 144 S HN 0.299 nan 8.310 nan 0.000 0.485 145 F N 2.620 122.659 119.950 0.148 0.000 2.562 145 F HA 0.514 5.035 4.527 -0.010 0.000 0.319 145 F C -0.995 174.856 175.800 0.085 0.000 1.154 145 F CA -1.299 56.773 58.000 0.120 0.000 0.931 145 F CB 1.645 40.678 39.000 0.055 0.000 1.198 145 F HN 0.887 nan 8.300 nan 0.000 0.444 146 D N 2.594 122.805 120.400 -0.314 0.000 2.385 146 D HA 0.193 4.827 4.640 -0.010 0.000 0.254 146 D C 0.251 176.255 176.300 -0.494 0.000 1.053 146 D CA -0.357 53.465 54.000 -0.296 0.000 0.992 146 D CB 0.958 41.682 40.800 -0.126 0.000 1.145 146 D HN 0.386 nan 8.370 nan 0.000 0.523 147 D N -0.946 119.295 120.400 -0.265 0.000 2.371 147 D HA -0.048 4.586 4.640 -0.010 0.000 0.221 147 D C -0.237 175.978 176.300 -0.142 0.000 0.986 147 D CA 0.775 54.657 54.000 -0.198 0.000 0.899 147 D CB -0.081 40.659 40.800 -0.101 0.000 0.902 147 D HN 0.584 nan 8.370 nan 0.000 0.530 148 D N -0.938 119.383 120.400 -0.132 0.000 2.892 148 D HA 0.099 4.733 4.640 -0.010 0.000 0.291 148 D C -0.273 176.023 176.300 -0.007 0.000 1.341 148 D CA -0.566 53.407 54.000 -0.045 0.000 0.844 148 D CB -0.416 40.378 40.800 -0.011 0.000 1.093 148 D HN -0.231 nan 8.370 nan 0.000 0.480 149 N N 0.868 119.546 118.700 -0.036 0.000 2.735 149 N HA -0.204 4.530 4.740 -0.010 0.000 0.248 149 N C -0.935 174.805 175.510 0.384 0.000 1.083 149 N CA 0.697 53.877 53.050 0.217 0.000 0.703 149 N CB -1.094 37.588 38.487 0.324 0.000 1.005 149 N HN 0.566 nan 8.380 nan 0.000 0.550 150 K N 0.066 120.587 120.400 0.201 0.000 2.293 150 K HA 0.249 4.562 4.320 -0.010 0.000 0.267 150 K C -0.207 176.688 176.600 0.492 0.000 1.010 150 K CA -0.636 55.832 56.287 0.301 0.000 0.875 150 K CB 1.129 33.695 32.500 0.111 0.000 1.106 150 K HN 0.147 nan 8.250 nan 0.000 0.450 151 W N 5.707 127.207 121.300 0.333 0.000 2.311 151 W HA 0.242 4.896 4.660 -0.011 0.000 0.317 151 W C -0.753 175.926 176.519 0.267 0.000 1.065 151 W CA -0.936 56.539 57.345 0.217 0.000 1.364 151 W CB 0.444 29.754 29.460 -0.249 0.000 1.233 151 W HN 0.330 nan 8.180 nan 0.000 0.409 152 K N 6.744 127.288 120.400 0.240 0.000 2.221 152 K HA 0.514 4.828 4.320 -0.010 0.000 0.258 152 K C -1.047 175.576 176.600 0.038 0.000 0.944 152 K CA -0.776 55.522 56.287 0.018 0.000 0.823 152 K CB 1.179 33.704 32.500 0.043 0.000 1.113 152 K HN 0.495 nan 8.250 nan 0.000 0.431 153 I N 3.206 123.728 120.570 -0.079 0.000 2.389 153 I HA 0.200 4.364 4.170 -0.010 0.000 0.288 153 I C -0.733 175.333 176.117 -0.085 0.000 0.999 153 I CA -0.886 60.340 61.300 -0.122 0.000 1.129 153 I CB 1.432 39.348 38.000 -0.139 0.000 1.288 153 I HN 0.538 nan 8.210 nan 0.000 0.444 154 H N 6.279 125.174 119.070 -0.292 0.000 2.589 154 H HA 0.512 5.062 4.556 -0.010 0.000 0.335 154 H C -1.719 173.505 175.328 -0.174 0.000 1.019 154 H CA -0.700 55.264 56.048 -0.140 0.000 1.213 154 H CB 0.823 30.544 29.762 -0.069 0.000 1.472 154 H HN 0.322 nan 8.280 nan 0.000 0.508 155 Y N 2.406 122.550 120.300 -0.261 0.000 2.361 155 Y HA 0.459 5.003 4.550 -0.010 0.000 0.332 155 Y C 0.274 176.038 175.900 -0.227 0.000 1.101 155 Y CA -0.617 57.424 58.100 -0.098 0.000 1.137 155 Y CB 1.463 40.089 38.460 0.277 0.000 1.207 155 Y HN 0.548 nan 8.280 nan 0.000 0.463 156 E N 1.319 121.589 120.200 0.116 0.000 2.308 156 E HA 0.815 5.158 4.350 -0.010 0.000 0.275 156 E C -1.506 175.173 176.600 0.130 0.000 0.890 156 E CA -1.058 55.399 56.400 0.095 0.000 0.754 156 E CB 2.483 32.158 29.700 -0.042 0.000 1.207 156 E HN 0.683 nan 8.360 nan 0.000 0.426 157 A N 2.869 125.729 122.820 0.068 0.000 2.589 157 A HA 0.759 5.073 4.320 -0.010 0.000 0.296 157 A C -1.511 175.974 177.584 -0.165 0.000 1.062 157 A CA -0.555 51.364 52.037 -0.196 0.000 0.686 157 A CB 1.037 19.566 19.000 -0.785 0.000 1.282 157 A HN 0.510 nan 8.150 nan 0.000 0.404 158 I N 0.761 121.217 120.570 -0.190 0.000 2.619 158 I HA 0.635 4.799 4.170 -0.010 0.000 0.292 158 I C -0.166 175.865 176.117 -0.144 0.000 1.100 158 I CA -0.626 60.599 61.300 -0.126 0.000 1.043 158 I CB 2.396 40.359 38.000 -0.061 0.000 1.239 158 I HN 0.564 nan 8.210 nan 0.000 0.420 159 S N 2.530 118.164 115.700 -0.111 0.000 2.536 159 S HA 0.363 4.827 4.470 -0.010 0.000 0.287 159 S C -0.041 174.529 174.600 -0.049 0.000 1.101 159 S CA -0.603 57.542 58.200 -0.091 0.000 0.950 159 S CB 1.561 64.700 63.200 -0.101 0.000 1.056 159 S HN 0.608 nan 8.310 nan 0.000 0.481 160 D N 2.574 122.951 120.400 -0.037 0.000 2.269 160 D HA 0.118 4.751 4.640 -0.010 0.000 0.208 160 D C 0.021 176.315 176.300 -0.011 0.000 0.963 160 D CA 1.223 55.211 54.000 -0.020 0.000 0.864 160 D CB 0.177 40.968 40.800 -0.014 0.000 0.936 160 D HN 0.508 nan 8.370 nan 0.000 0.505 161 K N 0.633 121.024 120.400 -0.015 0.000 2.385 161 K HA 0.253 4.567 4.320 -0.010 0.000 0.248 161 K C -0.992 175.598 176.600 -0.016 0.000 0.955 161 K CA -0.934 55.348 56.287 -0.008 0.000 0.816 161 K CB 1.877 34.376 32.500 -0.002 0.000 1.250 161 K HN -0.244 nan 8.250 nan 0.000 0.434 162 D N 1.538 121.933 120.400 -0.009 0.000 2.493 162 D HA 0.038 4.671 4.640 -0.010 0.000 0.240 162 D C 0.041 176.317 176.300 -0.041 0.000 1.142 162 D CA 0.861 54.855 54.000 -0.011 0.000 0.872 162 D CB 1.126 41.927 40.800 0.003 0.000 1.173 162 D HN 0.392 nan 8.370 nan 0.000 0.467 163 T N -0.176 114.367 114.554 -0.019 0.000 2.598 163 T HA 0.571 4.915 4.350 -0.010 0.000 0.289 163 T C -1.451 173.277 174.700 0.047 0.000 1.056 163 T CA -0.570 61.523 62.100 -0.012 0.000 1.088 163 T CB 1.052 69.933 68.868 0.021 0.000 1.519 163 T HN 0.187 nan 8.240 nan 0.000 0.488 164 V N 0.275 120.266 119.914 0.128 0.000 2.735 164 V HA 0.957 5.070 4.120 -0.010 0.000 0.310 164 V C -1.730 174.509 176.094 0.241 0.000 1.061 164 V CA -0.707 61.692 62.300 0.166 0.000 0.913 164 V CB 1.607 33.513 31.823 0.139 0.000 1.005 164 V HN 0.760 nan 8.190 nan 0.000 0.428 165 F N 4.076 123.990 119.950 -0.059 0.000 2.651 165 F HA 0.708 5.228 4.527 -0.011 0.000 0.329 165 F C -0.605 175.078 175.800 -0.196 0.000 1.186 165 F CA -0.323 57.546 58.000 -0.218 0.000 1.046 165 F CB 2.051 40.809 39.000 -0.403 0.000 1.296 165 F HN 0.795 nan 8.300 nan 0.000 0.497 166 N N 6.164 124.519 118.700 -0.575 0.000 2.884 166 N HA 0.296 5.030 4.740 -0.010 0.000 0.211 166 N C -3.324 171.929 175.510 -0.428 0.000 1.442 166 N CA -1.183 51.674 53.050 -0.321 0.000 0.757 166 N CB 1.598 40.027 38.487 -0.097 0.000 1.461 166 N HN 0.100 nan 8.380 nan 0.000 0.557 167 P HA 0.433 nan 4.420 nan 0.000 0.280 167 P C -0.474 176.571 177.300 -0.424 0.000 1.272 167 P CA -0.184 62.602 63.100 -0.524 0.000 0.819 167 P CB 1.821 33.162 31.700 -0.598 0.000 1.122 168 T N -1.208 113.209 114.554 -0.228 0.000 2.792 168 T HA 0.625 4.969 4.350 -0.010 0.000 0.303 168 T C -0.922 173.868 174.700 0.150 0.000 1.310 168 T CA -0.649 61.392 62.100 -0.099 0.000 1.007 168 T CB 0.811 69.658 68.868 -0.035 0.000 1.335 168 T HN 0.444 nan 8.240 nan 0.000 0.504 169 G N 1.006 109.976 108.800 0.283 0.000 2.325 169 G HA2 0.381 4.334 3.960 -0.010 0.000 0.298 169 G HA3 0.381 4.334 3.960 -0.010 0.000 0.298 169 G C -0.012 175.034 174.900 0.242 0.000 1.134 169 G CA -0.102 45.212 45.100 0.357 0.000 0.876 169 G HN 0.765 nan 8.290 nan 0.000 0.452 170 H N 3.146 122.292 119.070 0.126 0.000 2.640 170 H HA 0.212 4.762 4.556 -0.011 0.000 0.312 170 H C 0.652 175.998 175.328 0.030 0.000 1.110 170 H CA -0.176 55.895 56.048 0.037 0.000 1.098 170 H CB -0.004 29.759 29.762 0.001 0.000 1.485 170 H HN 0.195 nan 8.280 nan 0.000 0.526 171 V N 1.015 121.009 119.914 0.133 0.000 3.051 171 V HA 0.012 4.126 4.120 -0.010 0.000 0.306 171 V C -0.100 175.890 176.094 -0.173 0.000 1.083 171 V CA 0.002 62.317 62.300 0.025 0.000 1.104 171 V CB 0.423 32.194 31.823 -0.087 0.000 1.027 171 V HN 0.211 nan 8.190 nan 0.000 0.483 172 Y N 1.051 121.244 120.300 -0.179 0.000 2.425 172 Y HA 0.637 5.181 4.550 -0.011 0.000 0.344 172 Y C -0.326 175.377 175.900 -0.327 0.000 0.969 172 Y CA -0.534 57.464 58.100 -0.171 0.000 1.052 172 Y CB 1.833 40.208 38.460 -0.142 0.000 1.215 172 Y HN 0.467 nan 8.280 nan 0.000 0.451 173 F N 2.011 122.008 119.950 0.078 0.000 2.440 173 F HA 0.480 5.001 4.527 -0.011 0.000 0.328 173 F C 0.233 176.052 175.800 0.033 0.000 1.070 173 F CA -0.613 57.444 58.000 0.094 0.000 1.011 173 F CB 1.318 40.427 39.000 0.181 0.000 1.226 173 F HN 0.414 nan 8.300 nan 0.000 0.491 174 N N 2.572 121.440 118.700 0.280 0.000 3.153 174 N HA 0.137 4.870 4.740 -0.010 0.000 0.208 174 N C 0.135 175.806 175.510 0.268 0.000 1.462 174 N CA 0.033 53.209 53.050 0.210 0.000 0.754 174 N CB 0.509 39.036 38.487 0.066 0.000 1.558 174 N HN 0.573 nan 8.380 nan 0.000 0.605 175 L N 0.468 121.940 121.223 0.415 0.000 2.187 175 L HA -0.129 4.205 4.340 -0.010 0.000 0.213 175 L C 1.596 178.525 176.870 0.099 0.000 1.100 175 L CA 0.808 55.763 54.840 0.191 0.000 0.765 175 L CB -0.289 41.796 42.059 0.043 0.000 0.904 175 L HN 0.291 nan 8.230 nan 0.000 0.437 176 N N 0.834 119.634 118.700 0.167 0.000 2.348 176 N HA -0.131 4.603 4.740 -0.010 0.000 0.185 176 N C 1.662 177.219 175.510 0.079 0.000 1.019 176 N CA 1.327 54.434 53.050 0.094 0.000 0.880 176 N CB -0.334 38.236 38.487 0.138 0.000 0.965 176 N HN 0.500 nan 8.380 nan 0.000 0.437 177 G N 0.054 108.918 108.800 0.106 0.000 2.175 177 G HA2 -0.273 3.680 3.960 -0.010 0.000 0.265 177 G HA3 -0.273 3.680 3.960 -0.010 0.000 0.265 177 G C -0.277 174.706 174.900 0.138 0.000 0.979 177 G CA 0.600 45.775 45.100 0.124 0.000 0.663 177 G HN 0.482 nan 8.290 nan 0.000 0.533 178 D N -0.469 119.992 120.400 0.101 0.000 2.549 178 D HA 0.684 5.318 4.640 -0.010 0.000 0.251 178 D C 1.158 177.494 176.300 0.061 0.000 1.153 178 D CA 0.232 54.287 54.000 0.092 0.000 0.861 178 D CB 1.111 41.959 40.800 0.079 0.000 1.207 178 D HN 0.286 nan 8.370 nan 0.000 0.543 179 A N 2.580 125.426 122.820 0.042 0.000 2.015 179 A HA -0.119 4.195 4.320 -0.010 0.000 0.219 179 A C 1.760 179.362 177.584 0.030 0.000 1.163 179 A CA 1.630 53.658 52.037 -0.014 0.000 0.646 179 A CB -0.288 18.706 19.000 -0.010 0.000 0.806 179 A HN 0.552 nan 8.150 nan 0.000 0.448 180 S N 0.030 115.764 115.700 0.057 0.000 2.607 180 S HA 0.069 4.533 4.470 -0.010 0.000 0.224 180 S C 0.078 174.711 174.600 0.056 0.000 0.969 180 S CA 0.079 58.313 58.200 0.057 0.000 0.927 180 S CB -0.381 62.854 63.200 0.058 0.000 0.772 180 S HN 0.668 nan 8.310 nan 0.000 0.533 181 E N 1.397 121.632 120.200 0.058 0.000 2.165 181 E HA 0.480 4.824 4.350 -0.010 0.000 0.266 181 E C -0.905 175.742 176.600 0.078 0.000 0.889 181 E CA -0.589 55.855 56.400 0.073 0.000 0.756 181 E CB 1.486 31.236 29.700 0.083 0.000 1.131 181 E HN 0.060 nan 8.360 nan 0.000 0.411 182 S N 1.863 117.612 115.700 0.082 0.000 2.552 182 S HA -0.045 4.418 4.470 -0.010 0.000 0.289 182 S C 0.913 175.579 174.600 0.110 0.000 1.304 182 S CA -0.362 57.886 58.200 0.080 0.000 1.063 182 S CB 0.777 64.035 63.200 0.095 0.000 0.848 182 S HN 0.516 nan 8.310 nan 0.000 0.499 183 V N 5.242 125.169 119.914 0.022 0.000 3.541 183 V HA -0.018 4.096 4.120 -0.010 0.000 0.272 183 V C 2.045 178.166 176.094 0.044 0.000 1.215 183 V CA 1.177 63.360 62.300 -0.196 0.000 1.176 183 V CB -1.046 30.599 31.823 -0.297 0.000 0.854 183 V HN 0.975 nan 8.190 nan 0.000 0.496 184 E N 1.599 121.934 120.200 0.224 0.000 2.070 184 E HA -0.278 4.065 4.350 -0.010 0.000 0.197 184 E C 1.833 178.548 176.600 0.193 0.000 1.004 184 E CA 1.798 58.363 56.400 0.274 0.000 0.805 184 E CB -0.022 29.824 29.700 0.243 0.000 0.744 184 E HN 0.876 nan 8.360 nan 0.000 0.451 185 N N 0.132 118.982 118.700 0.249 0.000 2.512 185 N HA -0.091 4.642 4.740 -0.010 0.000 0.183 185 N C -0.193 175.441 175.510 0.206 0.000 1.073 185 N CA 0.597 53.762 53.050 0.192 0.000 0.911 185 N CB -0.431 38.140 38.487 0.141 0.000 0.964 185 N HN 0.163 nan 8.380 nan 0.000 0.447 186 H N -0.199 118.885 119.070 0.024 0.000 2.551 186 H HA 0.611 5.160 4.556 -0.010 0.000 0.358 186 H C 0.868 176.191 175.328 -0.008 0.000 1.151 186 H CA -0.712 55.341 56.048 0.008 0.000 1.374 186 H CB 0.497 30.267 29.762 0.014 0.000 1.473 186 H HN 0.204 nan 8.280 nan 0.000 0.574 187 G N 0.689 109.559 108.800 0.116 0.000 2.367 187 G HA2 0.463 4.417 3.960 -0.010 0.000 0.314 187 G HA3 0.463 4.417 3.960 -0.010 0.000 0.314 187 G C -1.089 173.839 174.900 0.047 0.000 1.130 187 G CA -0.455 44.686 45.100 0.068 0.000 0.864 187 G HN 0.513 nan 8.290 nan 0.000 0.486 188 L N 1.359 122.618 121.223 0.060 0.000 2.381 188 L HA 0.804 5.137 4.340 -0.010 0.000 0.268 188 L C -0.282 176.639 176.870 0.085 0.000 0.997 188 L CA -0.982 53.841 54.840 -0.028 0.000 0.818 188 L CB 2.123 44.006 42.059 -0.293 0.000 1.310 188 L HN 0.537 nan 8.230 nan 0.000 0.416 189 R N 4.944 125.429 120.500 -0.026 0.000 2.575 189 R HA 0.747 5.081 4.340 -0.010 0.000 0.293 189 R C -2.163 174.093 176.300 -0.074 0.000 0.983 189 R CA -0.674 55.424 56.100 -0.004 0.000 0.887 189 R CB 1.399 31.673 30.300 -0.044 0.000 1.184 189 R HN 0.822 nan 8.270 nan 0.000 0.445 190 L N 2.615 123.832 121.223 -0.010 0.000 2.513 190 L HA 0.484 4.818 4.340 -0.010 0.000 0.261 190 L C -0.567 176.311 176.870 0.014 0.000 0.945 190 L CA -0.541 54.270 54.840 -0.048 0.000 0.848 190 L CB 2.296 44.312 42.059 -0.073 0.000 1.334 190 L HN 0.868 nan 8.230 nan 0.000 0.407 191 A N 3.470 126.284 122.820 -0.010 0.000 3.197 191 A HA 0.682 4.995 4.320 -0.010 0.000 0.263 191 A C 0.137 177.759 177.584 0.062 0.000 1.524 191 A CA 0.080 52.126 52.037 0.016 0.000 1.176 191 A CB -0.361 18.629 19.000 -0.016 0.000 1.096 191 A HN 0.583 nan 8.150 nan 0.000 0.655 192 A N 0.081 122.973 122.820 0.119 0.000 2.330 192 A HA 0.620 4.934 4.320 -0.010 0.000 0.313 192 A C 0.826 178.521 177.584 0.186 0.000 1.124 192 A CA 0.173 52.325 52.037 0.191 0.000 0.774 192 A CB 0.950 20.155 19.000 0.342 0.000 1.198 192 A HN 1.081 nan 8.150 nan 0.000 0.465 193 S N 1.974 117.757 115.700 0.138 0.000 2.526 193 S HA 0.313 4.777 4.470 -0.010 0.000 0.220 193 S C 0.620 175.285 174.600 0.109 0.000 1.017 193 S CA -0.147 58.115 58.200 0.104 0.000 0.930 193 S CB 0.153 63.392 63.200 0.065 0.000 0.856 193 S HN 0.683 nan 8.310 nan 0.000 0.497 194 R N 0.222 120.798 120.500 0.126 0.000 2.892 194 R HA 0.773 5.107 4.340 -0.010 0.000 0.265 194 R C -1.256 175.133 176.300 0.148 0.000 1.025 194 R CA -0.848 55.320 56.100 0.114 0.000 0.982 194 R CB 1.733 32.071 30.300 0.063 0.000 1.185 194 R HN 0.443 nan 8.270 nan 0.000 0.484 195 F N -1.460 118.402 119.950 -0.147 0.000 2.686 195 F HA 0.637 5.159 4.527 -0.010 0.000 0.311 195 F C -1.783 173.918 175.800 -0.165 0.000 1.128 195 F CA -1.083 56.743 58.000 -0.290 0.000 0.946 195 F CB 1.356 39.970 39.000 -0.643 0.000 1.336 195 F HN 0.143 nan 8.300 nan 0.000 0.457 196 V N 4.040 123.621 119.914 -0.555 0.000 2.304 196 V HA 0.405 4.519 4.120 -0.010 0.000 0.278 196 V C -2.195 173.581 176.094 -0.530 0.000 1.018 196 V CA -1.827 60.190 62.300 -0.471 0.000 0.814 196 V CB 0.910 32.625 31.823 -0.180 0.000 1.021 196 V HN 0.600 nan 8.190 nan 0.000 0.440 197 P HA 0.224 nan 4.420 nan 0.000 0.272 197 P C -0.763 176.484 177.300 -0.090 0.000 1.223 197 P CA -0.062 62.821 63.100 -0.362 0.000 0.784 197 P CB 0.813 32.316 31.700 -0.328 0.000 0.923 198 L N 2.125 123.378 121.223 0.051 0.000 2.309 198 L HA 0.386 4.720 4.340 -0.010 0.000 0.282 198 L C 1.985 178.861 176.870 0.010 0.000 1.036 198 L CA -0.748 54.093 54.840 0.001 0.000 0.806 198 L CB 1.400 43.432 42.059 -0.044 0.000 1.220 198 L HN 0.455 nan 8.230 nan 0.000 0.429 199 K N 1.273 121.665 120.400 -0.014 0.000 2.001 199 K HA -0.034 4.280 4.320 -0.010 0.000 0.208 199 K C 0.044 176.648 176.600 0.006 0.000 1.048 199 K CA 1.120 57.404 56.287 -0.006 0.000 0.932 199 K CB 0.353 32.844 32.500 -0.016 0.000 0.715 199 K HN 0.704 nan 8.250 nan 0.000 0.437 200 D N -1.317 119.081 120.400 -0.003 0.000 2.801 200 D HA 0.042 4.676 4.640 -0.010 0.000 0.277 200 D C 0.703 177.001 176.300 -0.003 0.000 1.125 200 D CA -0.370 53.631 54.000 0.002 0.000 1.102 200 D CB 1.059 41.855 40.800 -0.006 0.000 1.400 200 D HN 0.210 nan 8.370 nan 0.000 0.601 201 Q N -0.561 119.238 119.800 -0.002 0.000 2.432 201 Q HA 0.026 4.359 4.340 -0.010 0.000 0.205 201 Q C 1.317 177.303 176.000 -0.024 0.000 0.945 201 Q CA 0.850 56.648 55.803 -0.007 0.000 0.924 201 Q CB -0.146 28.593 28.738 0.002 0.000 1.016 201 Q HN 0.169 nan 8.270 nan 0.000 0.503 202 T N 1.146 115.686 114.554 -0.024 0.000 2.915 202 T HA -0.115 4.229 4.350 -0.010 0.000 0.269 202 T C 0.173 174.842 174.700 -0.052 0.000 1.071 202 T CA 1.200 63.281 62.100 -0.031 0.000 1.132 202 T CB -0.106 68.748 68.868 -0.023 0.000 0.878 202 T HN 0.531 nan 8.240 nan 0.000 0.479 203 E N -0.180 119.987 120.200 -0.056 0.000 3.413 203 E HA -0.166 4.178 4.350 -0.010 0.000 0.300 203 E C 0.091 176.640 176.600 -0.086 0.000 0.891 203 E CA 0.254 56.603 56.400 -0.085 0.000 1.050 203 E CB -1.719 27.907 29.700 -0.123 0.000 1.534 203 E HN 0.748 nan 8.360 nan 0.000 0.436 204 I N -3.182 117.351 120.570 -0.062 0.000 3.079 204 I HA 0.344 4.508 4.170 -0.010 0.000 0.295 204 I C 1.126 177.209 176.117 -0.057 0.000 1.094 204 I CA -1.074 60.191 61.300 -0.058 0.000 1.295 204 I CB 0.551 38.525 38.000 -0.043 0.000 1.443 204 I HN -0.256 nan 8.210 nan 0.000 0.607 205 V N 2.514 122.396 119.914 -0.054 0.000 3.319 205 V HA 0.144 4.258 4.120 -0.010 0.000 0.303 205 V C 1.413 177.477 176.094 -0.051 0.000 1.094 205 V CA 0.033 62.299 62.300 -0.058 0.000 1.106 205 V CB 1.139 32.929 31.823 -0.056 0.000 1.099 205 V HN 0.984 nan 8.190 nan 0.000 0.476 206 R N 0.696 121.159 120.500 -0.061 0.000 2.279 206 R HA 0.459 4.792 4.340 -0.010 0.000 0.195 206 R C 1.171 177.440 176.300 -0.050 0.000 0.905 206 R CA 0.831 56.901 56.100 -0.050 0.000 1.044 206 R CB 0.511 30.783 30.300 -0.046 0.000 1.056 206 R HN 0.996 nan 8.270 nan 0.000 0.535 207 G N 0.238 109.001 108.800 -0.062 0.000 2.336 207 G HA2 -0.196 3.758 3.960 -0.010 0.000 0.194 207 G HA3 -0.196 3.758 3.960 -0.010 0.000 0.194 207 G C -0.706 174.156 174.900 -0.063 0.000 0.999 207 G CA -0.025 45.044 45.100 -0.052 0.000 0.669 207 G HN 0.366 nan 8.290 nan 0.000 0.482 208 D N 0.281 120.628 120.400 -0.088 0.000 2.348 208 D HA 0.697 5.331 4.640 -0.010 0.000 0.249 208 D C 0.543 176.759 176.300 -0.140 0.000 1.110 208 D CA 0.180 54.117 54.000 -0.105 0.000 0.967 208 D CB 1.256 41.973 40.800 -0.137 0.000 1.139 208 D HN 0.257 nan 8.370 nan 0.000 0.466 209 I N 0.836 121.332 120.570 -0.124 0.000 2.533 209 I HA 0.393 4.556 4.170 -0.010 0.000 0.290 209 I C -1.068 174.977 176.117 -0.119 0.000 1.056 209 I CA -0.920 60.302 61.300 -0.130 0.000 1.057 209 I CB 1.940 39.899 38.000 -0.069 0.000 1.240 209 I HN -0.017 nan 8.210 nan 0.000 0.423 210 V N 3.805 123.638 119.914 -0.135 0.000 2.623 210 V HA 0.219 4.333 4.120 -0.010 0.000 0.304 210 V C -0.491 175.653 176.094 0.082 0.000 1.054 210 V CA -0.702 61.577 62.300 -0.034 0.000 0.882 210 V CB 2.254 34.041 31.823 -0.060 0.000 1.002 210 V HN 0.616 nan 8.190 nan 0.000 0.424 211 D N 3.069 123.504 120.400 0.060 0.000 2.356 211 D HA 0.071 4.705 4.640 -0.010 0.000 0.272 211 D C 0.731 177.084 176.300 0.087 0.000 1.337 211 D CA 0.465 54.504 54.000 0.065 0.000 0.970 211 D CB 0.878 41.700 40.800 0.036 0.000 1.092 211 D HN 0.543 nan 8.370 nan 0.000 0.516 212 I N 3.827 124.460 120.570 0.105 0.000 3.550 212 I HA -0.115 4.049 4.170 -0.010 0.000 0.295 212 I C 1.915 178.037 176.117 0.008 0.000 1.291 212 I CA 0.211 61.546 61.300 0.060 0.000 1.298 212 I CB 0.097 38.122 38.000 0.043 0.000 1.026 212 I HN 0.252 nan 8.210 nan 0.000 0.491 213 K N 0.500 120.911 120.400 0.017 0.000 2.015 213 K HA -0.294 4.019 4.320 -0.010 0.000 0.220 213 K C 1.877 178.460 176.600 -0.027 0.000 1.055 213 K CA 2.107 58.392 56.287 -0.003 0.000 0.951 213 K CB -0.616 31.886 32.500 0.003 0.000 0.725 213 K HN 0.358 nan 8.250 nan 0.000 0.449 214 N N 0.819 119.505 118.700 -0.023 0.000 2.022 214 N HA -0.106 4.627 4.740 -0.010 0.000 0.194 214 N C 0.035 175.507 175.510 -0.064 0.000 1.057 214 N CA 1.287 54.315 53.050 -0.037 0.000 0.849 214 N CB -0.839 37.634 38.487 -0.024 0.000 1.044 214 N HN -0.005 nan 8.380 nan 0.000 0.424 215 T N 1.216 115.732 114.554 -0.063 0.000 2.860 215 T HA -0.123 4.221 4.350 -0.010 0.000 0.295 215 T C 0.377 174.992 174.700 -0.141 0.000 1.041 215 T CA 0.877 62.923 62.100 -0.090 0.000 1.132 215 T CB -0.098 68.722 68.868 -0.080 0.000 1.072 215 T HN 0.259 nan 8.240 nan 0.000 0.504 216 D N 1.510 121.817 120.400 -0.156 0.000 2.311 216 D HA -0.063 4.570 4.640 -0.010 0.000 0.212 216 D C 1.478 177.598 176.300 -0.300 0.000 0.972 216 D CA 0.732 54.602 54.000 -0.217 0.000 0.887 216 D CB -0.121 40.584 40.800 -0.159 0.000 0.915 216 D HN 0.468 nan 8.370 nan 0.000 0.497 217 L N 0.447 121.543 121.223 -0.211 0.000 2.713 217 L HA 0.047 4.380 4.340 -0.010 0.000 0.245 217 L C 0.415 177.279 176.870 -0.011 0.000 1.169 217 L CA 0.115 54.914 54.840 -0.069 0.000 0.962 217 L CB -0.054 41.838 42.059 -0.278 0.000 1.161 217 L HN -0.052 nan 8.230 nan 0.000 0.427 218 D N -0.337 119.897 120.400 -0.276 0.000 2.428 218 D HA 0.134 4.768 4.640 -0.010 0.000 0.221 218 D C 0.121 176.136 176.300 -0.476 0.000 1.123 218 D CA -0.222 53.648 54.000 -0.217 0.000 0.869 218 D CB 0.818 41.515 40.800 -0.171 0.000 1.032 218 D HN 0.051 nan 8.370 nan 0.000 0.506 219 F N 1.779 121.711 119.950 -0.030 0.000 2.688 219 F HA 0.262 4.782 4.527 -0.011 0.000 0.310 219 F C 2.137 177.905 175.800 -0.053 0.000 1.098 219 F CA -0.444 57.519 58.000 -0.062 0.000 1.228 219 F CB 0.362 39.303 39.000 -0.099 0.000 1.042 219 F HN 0.147 nan 8.300 nan 0.000 0.557 220 R N 0.435 120.975 120.500 0.068 0.000 2.113 220 R HA -0.190 4.144 4.340 -0.010 0.000 0.244 220 R C 1.045 177.350 176.300 0.008 0.000 1.142 220 R CA 1.331 57.453 56.100 0.036 0.000 0.953 220 R CB -0.241 30.070 30.300 0.018 0.000 0.860 220 R HN 0.294 nan 8.270 nan 0.000 0.438 221 Q N 1.157 120.944 119.800 -0.021 0.000 2.279 221 Q HA 0.055 4.389 4.340 -0.010 0.000 0.256 221 Q C -0.967 175.021 176.000 -0.019 0.000 0.937 221 Q CA -0.167 55.617 55.803 -0.031 0.000 0.933 221 Q CB 1.308 30.013 28.738 -0.056 0.000 1.189 221 Q HN 0.057 nan 8.270 nan 0.000 0.417 222 E N 3.269 123.467 120.200 -0.004 0.000 2.502 222 E HA -0.062 4.281 4.350 -0.010 0.000 0.261 222 E C -1.008 175.596 176.600 0.006 0.000 0.974 222 E CA 0.571 56.985 56.400 0.023 0.000 0.936 222 E CB 0.462 30.165 29.700 0.004 0.000 0.926 222 E HN 0.475 nan 8.360 nan 0.000 0.459 223 K N 3.057 123.489 120.400 0.053 0.000 2.572 223 K HA 0.181 4.495 4.320 -0.010 0.000 0.263 223 K C -1.095 175.557 176.600 0.088 0.000 0.932 223 K CA -0.972 55.314 56.287 -0.002 0.000 0.838 223 K CB 1.122 33.531 32.500 -0.151 0.000 1.366 223 K HN 0.327 nan 8.250 nan 0.000 0.425 224 Q N 1.364 121.185 119.800 0.035 0.000 2.428 224 Q HA 0.019 4.353 4.340 -0.010 0.000 0.276 224 Q C 0.863 176.891 176.000 0.047 0.000 1.059 224 Q CA 0.036 55.866 55.803 0.044 0.000 0.923 224 Q CB 0.521 29.267 28.738 0.012 0.000 1.283 224 Q HN 0.669 nan 8.270 nan 0.000 0.447 225 L N 1.484 122.681 121.223 -0.043 0.000 2.201 225 L HA -0.131 4.203 4.340 -0.010 0.000 0.212 225 L C 1.918 178.480 176.870 -0.513 0.000 1.105 225 L CA 1.413 56.050 54.840 -0.337 0.000 0.775 225 L CB -1.102 40.703 42.059 -0.423 0.000 0.913 225 L HN 0.670 nan 8.230 nan 0.000 0.440 226 S N -0.069 115.530 115.700 -0.167 0.000 2.368 226 S HA -0.265 4.198 4.470 -0.010 0.000 0.226 226 S C 1.731 176.287 174.600 -0.074 0.000 1.044 226 S CA 1.839 60.016 58.200 -0.038 0.000 1.062 226 S CB -0.440 62.777 63.200 0.028 0.000 0.931 226 S HN 0.609 nan 8.310 nan 0.000 0.440 227 N N 1.069 119.714 118.700 -0.091 0.000 2.069 227 N HA -0.223 4.510 4.740 -0.010 0.000 0.196 227 N C 1.907 177.357 175.510 -0.100 0.000 1.024 227 N CA 1.293 54.282 53.050 -0.101 0.000 0.869 227 N CB -0.284 38.110 38.487 -0.155 0.000 1.035 227 N HN 0.453 nan 8.380 nan 0.000 0.434 228 A N 0.764 123.500 122.820 -0.140 0.000 1.929 228 A HA -0.019 4.295 4.320 -0.010 0.000 0.216 228 A C 1.899 179.498 177.584 0.025 0.000 1.176 228 A CA 0.822 52.811 52.037 -0.080 0.000 0.628 228 A CB -0.744 18.272 19.000 0.027 0.000 0.816 228 A HN 0.253 nan 8.150 nan 0.000 0.444 229 F N 1.310 121.249 119.950 -0.017 0.000 2.075 229 F HA -0.192 4.328 4.527 -0.011 0.000 0.297 229 F C 2.165 177.982 175.800 0.028 0.000 1.113 229 F CA 1.123 59.092 58.000 -0.052 0.000 1.218 229 F CB -0.370 38.546 39.000 -0.139 0.000 0.984 229 F HN 0.414 nan 8.300 nan 0.000 0.472 230 N N 0.249 119.083 118.700 0.223 0.000 2.501 230 N HA -0.038 4.695 4.740 -0.010 0.000 0.195 230 N C 0.526 176.097 175.510 0.102 0.000 1.213 230 N CA -0.070 53.071 53.050 0.151 0.000 0.864 230 N CB 0.035 38.596 38.487 0.123 0.000 0.999 230 N HN 0.094 nan 8.380 nan 0.000 0.454 231 S N 1.685 117.445 115.700 0.099 0.000 2.645 231 S HA 0.088 4.552 4.470 -0.010 0.000 0.266 231 S C 0.667 175.309 174.600 0.071 0.000 1.258 231 S CA -0.535 57.702 58.200 0.061 0.000 0.990 231 S CB 0.740 63.960 63.200 0.032 0.000 0.967 231 S HN 0.581 nan 8.310 nan 0.000 0.556 232 N N 1.039 119.766 118.700 0.045 0.000 2.200 232 N HA 0.204 4.938 4.740 -0.010 0.000 0.224 232 N C 0.149 175.685 175.510 0.043 0.000 1.179 232 N CA -0.371 52.708 53.050 0.048 0.000 0.877 232 N CB -0.155 38.356 38.487 0.040 0.000 1.072 232 N HN 0.548 nan 8.380 nan 0.000 0.519 233 M N 0.128 119.747 119.600 0.031 0.000 2.245 233 M HA 0.014 4.488 4.480 -0.010 0.000 0.312 233 M C 1.464 177.800 176.300 0.060 0.000 1.070 233 M CA 0.186 55.505 55.300 0.031 0.000 1.162 233 M CB 0.571 33.173 32.600 0.002 0.000 1.448 233 M HN 0.193 nan 8.290 nan 0.000 0.446 234 E N 1.430 121.670 120.200 0.067 0.000 2.204 234 E HA -0.194 4.150 4.350 -0.010 0.000 0.194 234 E C 1.404 178.074 176.600 0.116 0.000 0.989 234 E CA 1.382 57.830 56.400 0.081 0.000 0.824 234 E CB 0.075 29.816 29.700 0.069 0.000 0.756 234 E HN 0.691 nan 8.360 nan 0.000 0.477 235 Q N 0.613 120.494 119.800 0.135 0.000 2.020 235 Q HA -0.080 4.253 4.340 -0.010 0.000 0.202 235 Q C 2.496 178.630 176.000 0.224 0.000 0.982 235 Q CA 1.364 57.292 55.803 0.208 0.000 0.838 235 Q CB -0.543 28.339 28.738 0.240 0.000 0.899 235 Q HN 0.237 nan 8.270 nan 0.000 0.423 236 V N 1.406 121.401 119.914 0.135 0.000 2.407 236 V HA -0.281 3.832 4.120 -0.010 0.000 0.248 236 V C 2.304 178.521 176.094 0.204 0.000 1.055 236 V CA 1.819 64.233 62.300 0.189 0.000 1.049 236 V CB -0.426 31.481 31.823 0.141 0.000 0.662 236 V HN 0.414 nan 8.190 nan 0.000 0.455 237 Q N -1.028 118.865 119.800 0.155 0.000 2.167 237 Q HA -0.190 4.144 4.340 -0.010 0.000 0.202 237 Q C 2.187 178.269 176.000 0.137 0.000 0.970 237 Q CA 1.437 57.322 55.803 0.136 0.000 0.855 237 Q CB -0.280 28.517 28.738 0.099 0.000 0.911 237 Q HN 0.524 nan 8.270 nan 0.000 0.438 238 L N -0.235 121.078 121.223 0.149 0.000 2.012 238 L HA -0.129 4.205 4.340 -0.010 0.000 0.210 238 L C 1.900 178.847 176.870 0.128 0.000 1.073 238 L CA 1.675 56.595 54.840 0.133 0.000 0.748 238 L CB -0.390 41.763 42.059 0.156 0.000 0.891 238 L HN 0.035 nan 8.230 nan 0.000 0.431 239 V N -0.683 119.342 119.914 0.186 0.000 3.650 239 V HA 0.037 4.151 4.120 -0.010 0.000 0.271 239 V C 1.063 177.286 176.094 0.215 0.000 1.281 239 V CA 0.346 62.748 62.300 0.171 0.000 1.120 239 V CB -0.527 31.420 31.823 0.206 0.000 0.856 239 V HN 0.640 nan 8.190 nan 0.000 0.443 240 K N 0.187 120.722 120.400 0.225 0.000 3.129 240 K HA -0.197 4.116 4.320 -0.010 0.000 0.273 240 K C 0.554 177.392 176.600 0.397 0.000 1.123 240 K CA 0.405 56.846 56.287 0.257 0.000 0.800 240 K CB -1.554 31.046 32.500 0.165 0.000 1.238 240 K HN 0.760 nan 8.250 nan 0.000 0.492 241 G N -0.265 108.763 108.800 0.380 0.000 2.374 241 G HA2 0.192 4.146 3.960 -0.010 0.000 0.067 241 G HA3 0.192 4.146 3.960 -0.010 0.000 0.067 241 G C -1.457 173.701 174.900 0.430 0.000 1.023 241 G CA -0.487 44.850 45.100 0.396 0.000 1.131 241 G HN 0.082 nan 8.290 nan 0.000 0.436 242 I N 1.261 122.090 120.570 0.432 0.000 2.478 242 I HA 0.531 4.694 4.170 -0.010 0.000 0.287 242 I C -1.302 175.134 176.117 0.532 0.000 1.042 242 I CA -0.309 61.301 61.300 0.517 0.000 1.067 242 I CB 2.236 40.462 38.000 0.377 0.000 1.233 242 I HN 0.376 nan 8.210 nan 0.000 0.431 243 D N 3.908 124.561 120.400 0.422 0.000 3.007 243 D HA 0.228 4.861 4.640 -0.010 0.000 0.363 243 D C -0.687 175.459 176.300 -0.256 0.000 1.474 243 D CA -0.272 53.784 54.000 0.092 0.000 0.767 243 D CB 0.312 41.055 40.800 -0.096 0.000 1.227 243 D HN 0.474 nan 8.370 nan 0.000 0.471 244 H N -0.698 118.557 119.070 0.309 0.000 2.621 244 H HA 0.581 5.131 4.556 -0.010 0.000 0.360 244 H C -2.307 173.229 175.328 0.346 0.000 1.163 244 H CA -2.004 54.215 56.048 0.285 0.000 1.194 244 H CB 1.624 31.577 29.762 0.318 0.000 1.649 244 H HN -0.109 nan 8.280 nan 0.000 0.532 245 P HA 0.157 nan 4.420 nan 0.000 0.297 245 P C -1.043 176.404 177.300 0.245 0.000 1.342 245 P CA -0.387 62.878 63.100 0.275 0.000 0.801 245 P CB 0.254 32.028 31.700 0.122 0.000 0.920 246 F N 2.893 122.956 119.950 0.188 0.000 2.394 246 F HA 0.366 4.887 4.527 -0.010 0.000 0.340 246 F C 0.751 176.623 175.800 0.120 0.000 1.105 246 F CA -0.705 57.402 58.000 0.177 0.000 1.124 246 F CB 0.564 39.656 39.000 0.152 0.000 1.145 246 F HN 0.033 nan 8.300 nan 0.000 0.505 247 L N 4.540 125.912 121.223 0.248 0.000 2.295 247 L HA 0.515 4.849 4.340 -0.010 0.000 0.285 247 L C -0.495 176.465 176.870 0.149 0.000 1.035 247 L CA -0.749 54.184 54.840 0.155 0.000 0.806 247 L CB 1.034 43.148 42.059 0.092 0.000 1.214 247 L HN 0.433 nan 8.230 nan 0.000 0.426 248 L N 1.732 123.020 121.223 0.109 0.000 2.379 248 L HA 0.312 4.646 4.340 -0.010 0.000 0.269 248 L C 0.804 177.710 176.870 0.060 0.000 1.084 248 L CA -0.531 54.358 54.840 0.081 0.000 0.802 248 L CB 0.784 42.875 42.059 0.052 0.000 1.175 248 L HN 0.552 nan 8.230 nan 0.000 0.448 249 D N 0.094 120.524 120.400 0.050 0.000 2.120 249 D HA -0.055 4.579 4.640 -0.010 0.000 0.202 249 D C 0.295 176.612 176.300 0.027 0.000 0.972 249 D CA 1.344 55.366 54.000 0.038 0.000 0.837 249 D CB 0.221 41.042 40.800 0.035 0.000 0.989 249 D HN 0.551 nan 8.370 nan 0.000 0.469 250 Q N 0.405 120.218 119.800 0.022 0.000 2.307 250 Q HA 0.457 4.791 4.340 -0.010 0.000 0.262 250 Q C -0.939 175.073 176.000 0.020 0.000 0.961 250 Q CA -0.606 55.208 55.803 0.019 0.000 0.882 250 Q CB 2.429 31.176 28.738 0.015 0.000 1.264 250 Q HN 0.000 nan 8.270 nan 0.000 0.446 251 L N 1.718 122.953 121.223 0.021 0.000 2.334 251 L HA 0.786 5.119 4.340 -0.010 0.000 0.277 251 L C 0.207 177.090 176.870 0.022 0.000 1.075 251 L CA 0.609 55.462 54.840 0.022 0.000 0.804 251 L CB 1.673 43.745 42.059 0.020 0.000 1.174 251 L HN 0.763 nan 8.230 nan 0.000 0.438 252 G N 2.823 111.638 108.800 0.026 0.000 2.351 252 G HA2 -0.048 3.905 3.960 -0.010 0.000 0.472 252 G HA3 -0.048 3.905 3.960 -0.010 0.000 0.472 252 G C -0.107 174.823 174.900 0.050 0.000 1.570 252 G CA -0.627 44.491 45.100 0.029 0.000 0.921 252 G HN 0.614 nan 8.290 nan 0.000 0.674 253 L N 0.631 121.877 121.223 0.038 0.000 2.275 253 L HA 0.002 4.336 4.340 -0.010 0.000 0.215 253 L C 2.501 179.420 176.870 0.082 0.000 1.119 253 L CA 1.430 56.300 54.840 0.050 0.000 0.790 253 L CB -0.034 42.020 42.059 -0.008 0.000 0.919 253 L HN 0.797 nan 8.230 nan 0.000 0.443 254 D N 0.539 120.977 120.400 0.063 0.000 2.104 254 D HA -0.159 4.475 4.640 -0.010 0.000 0.194 254 D C 0.645 177.076 176.300 0.218 0.000 0.994 254 D CA 0.998 55.041 54.000 0.071 0.000 0.830 254 D CB 0.190 41.015 40.800 0.042 0.000 0.959 254 D HN 0.177 nan 8.370 nan 0.000 0.452 255 K N 1.775 122.307 120.400 0.220 0.000 2.326 255 K HA 0.091 4.405 4.320 -0.010 0.000 0.275 255 K C 0.336 177.001 176.600 0.108 0.000 1.018 255 K CA -0.169 56.229 56.287 0.185 0.000 0.962 255 K CB 1.012 33.548 32.500 0.059 0.000 0.953 255 K HN 0.149 nan 8.250 nan 0.000 0.475 256 E N 2.104 122.201 120.200 -0.172 0.000 2.324 256 E HA -0.054 4.290 4.350 -0.010 0.000 0.271 256 E C 0.258 176.604 176.600 -0.423 0.000 1.028 256 E CA 0.230 56.184 56.400 -0.743 0.000 0.890 256 E CB 0.834 30.276 29.700 -0.430 0.000 1.004 256 E HN 0.415 nan 8.360 nan 0.000 0.431 257 Q N 1.557 121.077 119.800 -0.467 0.000 2.350 257 Q HA 0.247 4.581 4.340 -0.010 0.000 0.225 257 Q C -0.728 175.117 176.000 -0.259 0.000 0.878 257 Q CA 0.135 55.781 55.803 -0.261 0.000 0.935 257 Q CB 1.136 29.773 28.738 -0.169 0.000 1.099 257 Q HN 0.527 nan 8.270 nan 0.000 0.527 258 A N -0.145 122.455 122.820 -0.366 0.000 2.608 258 A HA 0.724 5.037 4.320 -0.010 0.000 0.292 258 A C -1.596 175.737 177.584 -0.418 0.000 1.066 258 A CA -0.672 51.145 52.037 -0.367 0.000 0.676 258 A CB 1.411 20.158 19.000 -0.422 0.000 1.277 258 A HN 0.059 nan 8.150 nan 0.000 0.413 259 R N 0.618 120.913 120.500 -0.342 0.000 2.515 259 R HA 0.530 4.864 4.340 -0.010 0.000 0.291 259 R C -2.126 174.029 176.300 -0.242 0.000 1.046 259 R CA -0.696 55.236 56.100 -0.280 0.000 0.914 259 R CB 1.646 31.844 30.300 -0.171 0.000 1.191 259 R HN 0.684 nan 8.270 nan 0.000 0.435 260 L N 4.115 125.182 121.223 -0.261 0.000 2.277 260 L HA 0.434 4.768 4.340 -0.010 0.000 0.284 260 L C -0.641 176.200 176.870 -0.049 0.000 1.028 260 L CA 0.123 54.890 54.840 -0.122 0.000 0.835 260 L CB 1.482 43.491 42.059 -0.084 0.000 1.215 260 L HN 0.701 nan 8.230 nan 0.000 0.425 261 T N 3.229 117.783 114.554 -0.000 0.000 2.893 261 T HA 0.635 4.979 4.350 -0.010 0.000 0.291 261 T C -0.936 173.737 174.700 -0.045 0.000 1.028 261 T CA -0.734 61.354 62.100 -0.020 0.000 0.995 261 T CB 1.408 70.257 68.868 -0.032 0.000 1.051 261 T HN 0.518 nan 8.240 nan 0.000 0.470 262 L N 3.556 124.702 121.223 -0.129 0.000 2.457 262 L HA 0.331 4.664 4.340 -0.010 0.000 0.266 262 L C -0.346 176.439 176.870 -0.141 0.000 0.979 262 L CA -0.369 54.329 54.840 -0.237 0.000 0.857 262 L CB 1.047 42.830 42.059 -0.459 0.000 1.213 262 L HN 0.990 nan 8.230 nan 0.000 0.418 263 D N 1.598 121.937 120.400 -0.101 0.000 3.996 263 D HA -0.317 4.316 4.640 -0.010 0.000 0.140 263 D C 0.379 176.648 176.300 -0.052 0.000 0.829 263 D CA 1.815 55.774 54.000 -0.069 0.000 1.111 263 D CB -0.078 40.681 40.800 -0.068 0.000 0.516 263 D HN 0.631 nan 8.370 nan 0.000 0.517 264 D N 0.591 120.964 120.400 -0.046 0.000 2.305 264 D HA 0.017 4.650 4.640 -0.010 0.000 0.206 264 D C 0.129 176.415 176.300 -0.024 0.000 0.974 264 D CA 0.731 54.713 54.000 -0.031 0.000 0.871 264 D CB 0.355 41.141 40.800 -0.023 0.000 0.947 264 D HN 0.151 nan 8.370 nan 0.000 0.516 265 T N 0.570 115.100 114.554 -0.039 0.000 2.806 265 T HA 0.349 4.693 4.350 -0.010 0.000 0.290 265 T C 0.115 174.791 174.700 -0.041 0.000 0.966 265 T CA -0.477 61.600 62.100 -0.039 0.000 1.060 265 T CB 1.643 70.472 68.868 -0.065 0.000 0.927 265 T HN -0.039 nan 8.240 nan 0.000 0.485 266 S N 2.385 118.077 115.700 -0.013 0.000 2.564 266 S HA 0.755 5.219 4.470 -0.010 0.000 0.274 266 S C -1.147 173.436 174.600 -0.029 0.000 1.124 266 S CA -1.078 57.114 58.200 -0.013 0.000 0.869 266 S CB 1.411 64.627 63.200 0.028 0.000 1.105 266 S HN 0.523 nan 8.310 nan 0.000 0.472 267 I N 1.908 122.417 120.570 -0.100 0.000 2.439 267 I HA 0.426 4.589 4.170 -0.010 0.000 0.283 267 I C 0.028 176.053 176.117 -0.154 0.000 1.023 267 I CA -0.367 60.845 61.300 -0.148 0.000 1.100 267 I CB 1.263 39.042 38.000 -0.369 0.000 1.238 267 I HN 0.752 nan 8.210 nan 0.000 0.445 268 S N 5.045 120.726 115.700 -0.032 0.000 2.585 268 S HA 0.661 5.125 4.470 -0.010 0.000 0.277 268 S C -0.362 174.111 174.600 -0.211 0.000 1.241 268 S CA -0.349 57.776 58.200 -0.125 0.000 1.041 268 S CB 1.436 64.628 63.200 -0.014 0.000 0.987 268 S HN 0.344 nan 8.310 nan 0.000 0.512 269 V N 4.800 124.413 119.914 -0.501 0.000 2.547 269 V HA 0.669 4.783 4.120 -0.010 0.000 0.299 269 V C -1.132 174.544 176.094 -0.696 0.000 1.040 269 V CA -0.425 61.570 62.300 -0.509 0.000 0.913 269 V CB 0.999 32.527 31.823 -0.492 0.000 0.992 269 V HN 0.846 nan 8.190 nan 0.000 0.449 270 F N 1.655 121.455 119.950 -0.250 0.000 2.604 270 F HA 0.630 5.150 4.527 -0.011 0.000 0.316 270 F C -0.013 175.678 175.800 -0.182 0.000 1.136 270 F CA -0.374 57.524 58.000 -0.170 0.000 0.989 270 F CB 2.315 41.239 39.000 -0.127 0.000 1.258 270 F HN 0.493 nan 8.300 nan 0.000 0.451 271 T N -0.272 114.313 114.554 0.052 0.000 2.812 271 T HA 0.328 4.672 4.350 -0.010 0.000 0.294 271 T C -0.431 174.288 174.700 0.032 0.000 1.159 271 T CA -0.256 61.853 62.100 0.015 0.000 1.008 271 T CB 1.939 70.800 68.868 -0.012 0.000 1.289 271 T HN 0.607 nan 8.240 nan 0.000 0.514 272 D N -0.198 120.217 120.400 0.026 0.000 2.380 272 D HA 0.218 4.851 4.640 -0.010 0.000 0.212 272 D C 0.421 176.729 176.300 0.014 0.000 1.021 272 D CA 0.486 54.497 54.000 0.019 0.000 0.884 272 D CB 0.416 41.233 40.800 0.027 0.000 1.001 272 D HN 0.322 nan 8.370 nan 0.000 0.506 273 Q N 0.274 120.086 119.800 0.020 0.000 2.382 273 Q HA 0.197 4.530 4.340 -0.010 0.000 0.229 273 Q C -1.663 174.355 176.000 0.030 0.000 1.006 273 Q CA -1.267 54.551 55.803 0.024 0.000 0.916 273 Q CB 0.268 29.023 28.738 0.029 0.000 1.235 273 Q HN 0.109 nan 8.270 nan 0.000 0.512 274 P HA 0.037 nan 4.420 nan 0.000 0.257 274 P C -0.285 177.052 177.300 0.061 0.000 1.241 274 P CA 0.486 63.612 63.100 0.044 0.000 0.816 274 P CB 0.646 32.371 31.700 0.042 0.000 1.150 275 S N -0.809 114.933 115.700 0.070 0.000 2.596 275 S HA 0.673 5.137 4.470 -0.010 0.000 0.270 275 S C -1.363 173.305 174.600 0.113 0.000 1.155 275 S CA -0.778 57.484 58.200 0.103 0.000 0.827 275 S CB 1.086 64.353 63.200 0.111 0.000 1.130 275 S HN -0.167 nan 8.310 nan 0.000 0.467 276 I N 1.787 122.456 120.570 0.166 0.000 2.503 276 I HA 0.367 4.530 4.170 -0.010 0.000 0.282 276 I C -0.894 175.368 176.117 0.242 0.000 1.059 276 I CA -0.725 60.678 61.300 0.173 0.000 1.081 276 I CB 2.040 40.129 38.000 0.148 0.000 1.210 276 I HN 0.550 nan 8.210 nan 0.000 0.450 277 V N 7.198 127.228 119.914 0.193 0.000 2.455 277 V HA 0.290 4.403 4.120 -0.010 0.000 0.273 277 V C 0.343 176.524 176.094 0.146 0.000 1.045 277 V CA -0.021 62.406 62.300 0.211 0.000 0.976 277 V CB 1.072 32.972 31.823 0.130 0.000 0.993 277 V HN 0.458 nan 8.190 nan 0.000 0.475 278 I N 6.564 127.259 120.570 0.207 0.000 2.337 278 I HA 0.320 4.483 4.170 -0.010 0.000 0.285 278 I C -0.770 175.432 176.117 0.143 0.000 1.041 278 I CA -0.244 61.072 61.300 0.026 0.000 1.199 278 I CB 0.820 38.707 38.000 -0.188 0.000 1.370 278 I HN 0.499 nan 8.210 nan 0.000 0.470 279 F N 6.286 126.145 119.950 -0.151 0.000 2.426 279 F HA 0.363 4.884 4.527 -0.010 0.000 0.348 279 F C 0.646 176.390 175.800 -0.093 0.000 1.124 279 F CA -1.062 56.885 58.000 -0.089 0.000 1.008 279 F CB 1.518 40.467 39.000 -0.085 0.000 1.139 279 F HN 0.365 nan 8.300 nan 0.000 0.452 280 T N 3.650 117.852 114.554 -0.587 0.000 3.273 280 T HA 0.512 4.856 4.350 -0.010 0.000 0.242 280 T C 0.620 174.871 174.700 -0.747 0.000 1.228 280 T CA -0.128 61.674 62.100 -0.496 0.000 1.173 280 T CB -0.462 68.371 68.868 -0.058 0.000 1.134 280 T HN 1.345 nan 8.240 nan 0.000 0.635 281 A N 2.030 124.014 122.820 -1.393 0.000 1.991 281 A HA -0.226 4.088 4.320 -0.010 0.000 0.257 281 A C 0.503 177.708 177.584 -0.631 0.000 1.283 281 A CA 0.600 52.072 52.037 -0.940 0.000 0.762 281 A CB -2.160 16.794 19.000 -0.076 0.000 1.135 281 A HN 0.895 nan 8.150 nan 0.000 0.321 282 N N 0.312 118.738 118.700 -0.457 0.000 3.254 282 N HA 0.411 5.145 4.740 -0.010 0.000 0.308 282 N C 0.223 175.716 175.510 -0.028 0.000 1.281 282 N CA -0.054 52.946 53.050 -0.083 0.000 1.212 282 N CB -0.184 38.449 38.487 0.244 0.000 1.478 282 N HN 0.620 nan 8.380 nan 0.000 0.548 283 F N 0.342 120.461 119.950 0.282 0.000 2.789 283 F HA 0.208 4.728 4.527 -0.011 0.000 0.300 283 F C 2.129 177.987 175.800 0.096 0.000 1.132 283 F CA -0.022 58.095 58.000 0.195 0.000 1.404 283 F CB -0.067 39.028 39.000 0.158 0.000 1.114 283 F HN 0.367 nan 8.300 nan 0.000 0.584 284 G N 1.028 109.924 108.800 0.160 0.000 2.646 284 G HA2 -0.388 3.565 3.960 -0.010 0.000 0.324 284 G HA3 -0.388 3.565 3.960 -0.010 0.000 0.324 284 G C 0.726 175.626 174.900 -0.001 0.000 1.195 284 G CA 0.814 45.816 45.100 -0.163 0.000 0.976 284 G HN 0.292 nan 8.290 nan 0.000 0.546 285 D N 1.006 121.407 120.400 0.001 0.000 2.328 285 D HA 0.213 4.846 4.640 -0.010 0.000 0.221 285 D C 2.355 178.682 176.300 0.046 0.000 1.072 285 D CA 0.285 54.297 54.000 0.019 0.000 0.850 285 D CB 0.360 41.160 40.800 -0.001 0.000 0.922 285 D HN 0.334 nan 8.370 nan 0.000 0.516 286 L N 1.013 122.291 121.223 0.092 0.000 1.997 286 L HA -0.186 4.148 4.340 -0.010 0.000 0.216 286 L C 1.375 178.263 176.870 0.030 0.000 1.074 286 L CA 1.887 56.773 54.840 0.077 0.000 0.763 286 L CB -0.504 41.637 42.059 0.136 0.000 0.890 286 L HN 0.289 nan 8.230 nan 0.000 0.434 287 G N 0.203 109.037 108.800 0.057 0.000 2.305 287 G HA2 -0.292 3.662 3.960 -0.010 0.000 0.287 287 G HA3 -0.292 3.662 3.960 -0.010 0.000 0.287 287 G C 0.283 175.182 174.900 -0.002 0.000 1.036 287 G CA 0.447 45.569 45.100 0.038 0.000 0.887 287 G HN 0.473 nan 8.290 nan 0.000 0.505 288 T N 0.252 114.780 114.554 -0.043 0.000 2.903 288 T HA 0.232 4.575 4.350 -0.010 0.000 0.299 288 T C 1.066 175.719 174.700 -0.079 0.000 1.041 288 T CA 0.097 62.122 62.100 -0.126 0.000 1.138 288 T CB 1.024 69.781 68.868 -0.184 0.000 1.040 288 T HN 0.381 nan 8.240 nan 0.000 0.524 289 L N 3.032 124.141 121.223 -0.190 0.000 2.305 289 L HA 0.376 4.710 4.340 -0.010 0.000 0.281 289 L C -0.640 176.108 176.870 -0.204 0.000 1.085 289 L CA -0.556 54.214 54.840 -0.117 0.000 0.813 289 L CB 0.454 42.438 42.059 -0.124 0.000 1.157 289 L HN 0.710 nan 8.230 nan 0.000 0.436 290 Y N 2.604 122.889 120.300 -0.026 0.000 2.426 290 Y HA 0.298 4.842 4.550 -0.011 0.000 0.325 290 Y C -0.180 175.621 175.900 -0.164 0.000 0.989 290 Y CA -0.699 57.304 58.100 -0.162 0.000 1.284 290 Y CB 0.529 38.822 38.460 -0.279 0.000 1.104 290 Y HN 0.546 nan 8.280 nan 0.000 0.481 291 H N 2.013 121.157 119.070 0.124 0.000 2.882 291 H HA -0.179 4.371 4.556 -0.010 0.000 0.314 291 H C 0.757 176.117 175.328 0.054 0.000 1.270 291 H CA 0.762 56.853 56.048 0.071 0.000 1.165 291 H CB -1.482 28.322 29.762 0.070 0.000 1.436 291 H HN 0.868 nan 8.280 nan 0.000 0.431 292 E N -0.924 119.333 120.200 0.095 0.000 3.065 292 E HA -0.220 4.124 4.350 -0.010 0.000 0.277 292 E C -0.451 176.189 176.600 0.066 0.000 1.008 292 E CA 1.603 58.035 56.400 0.053 0.000 0.864 292 E CB -0.371 29.357 29.700 0.045 0.000 1.439 292 E HN 0.662 nan 8.360 nan 0.000 0.445 293 K N 0.794 121.253 120.400 0.099 0.000 2.521 293 K HA 0.219 4.533 4.320 -0.010 0.000 0.248 293 K C -0.474 176.185 176.600 0.098 0.000 0.978 293 K CA -0.730 55.615 56.287 0.097 0.000 0.947 293 K CB 1.317 33.888 32.500 0.119 0.000 1.165 293 K HN -0.033 nan 8.250 nan 0.000 0.445 294 K N 2.913 123.350 120.400 0.062 0.000 2.511 294 K HA -0.147 4.166 4.320 -0.010 0.000 0.277 294 K C -0.054 176.598 176.600 0.085 0.000 1.025 294 K CA 0.486 56.808 56.287 0.059 0.000 1.112 294 K CB 0.473 32.993 32.500 0.034 0.000 0.859 294 K HN 0.499 nan 8.250 nan 0.000 0.485 295 Q N 3.082 122.952 119.800 0.117 0.000 2.373 295 Q HA 0.162 4.496 4.340 -0.010 0.000 0.255 295 Q C -0.429 175.622 176.000 0.084 0.000 0.980 295 Q CA -0.673 55.194 55.803 0.108 0.000 0.882 295 Q CB 1.009 29.834 28.738 0.145 0.000 1.249 295 Q HN 0.504 nan 8.270 nan 0.000 0.438 296 V N 0.990 120.943 119.914 0.065 0.000 2.834 296 V HA 0.333 4.447 4.120 -0.010 0.000 0.313 296 V C -0.155 175.977 176.094 0.064 0.000 1.060 296 V CA -0.930 61.411 62.300 0.069 0.000 0.989 296 V CB 1.271 33.129 31.823 0.058 0.000 1.041 296 V HN 0.944 nan 8.190 nan 0.000 0.459 297 H N 2.193 121.221 119.070 -0.070 0.000 3.092 297 H HA 0.079 4.628 4.556 -0.011 0.000 0.332 297 H C 0.652 175.823 175.328 -0.262 0.000 1.029 297 H CA 1.726 57.632 56.048 -0.237 0.000 1.376 297 H CB -0.636 28.930 29.762 -0.326 0.000 1.329 297 H HN 1.043 nan 8.280 nan 0.000 0.598 298 H N 0.912 119.567 119.070 -0.692 0.000 2.692 298 H HA -0.173 4.377 4.556 -0.011 0.000 0.316 298 H C 1.407 176.571 175.328 -0.274 0.000 1.176 298 H CA 0.220 55.900 56.048 -0.613 0.000 1.142 298 H CB -1.177 28.063 29.762 -0.870 0.000 1.475 298 H HN 0.834 nan 8.280 nan 0.000 0.423 299 G N -0.256 108.497 108.800 -0.078 0.000 2.712 299 G HA2 0.390 4.344 3.960 -0.010 0.000 0.212 299 G HA3 0.390 4.344 3.960 -0.010 0.000 0.212 299 G C 0.825 175.677 174.900 -0.079 0.000 1.142 299 G CA 0.598 45.669 45.100 -0.048 0.000 0.789 299 G HN 0.753 nan 8.290 nan 0.000 0.535 300 G N -1.099 107.656 108.800 -0.075 0.000 2.488 300 G HA2 0.483 4.436 3.960 -0.010 0.000 0.301 300 G HA3 0.483 4.436 3.960 -0.010 0.000 0.301 300 G C -2.052 172.815 174.900 -0.054 0.000 1.339 300 G CA -0.548 44.529 45.100 -0.038 0.000 0.803 300 G HN 0.502 nan 8.290 nan 0.000 0.482 301 I N 0.341 120.869 120.570 -0.069 0.000 2.752 301 I HA 0.665 4.829 4.170 -0.010 0.000 0.295 301 I C 0.217 176.031 176.117 -0.504 0.000 1.219 301 I CA -0.446 60.655 61.300 -0.332 0.000 1.030 301 I CB 2.414 40.141 38.000 -0.455 0.000 1.259 301 I HN 0.940 nan 8.210 nan 0.000 0.423 302 T N 2.417 116.563 114.554 -0.679 0.000 2.923 302 T HA 0.614 4.957 4.350 -0.010 0.000 0.281 302 T C -0.518 173.678 174.700 -0.840 0.000 0.995 302 T CA -0.304 61.406 62.100 -0.651 0.000 0.985 302 T CB 1.251 69.743 68.868 -0.626 0.000 1.114 302 T HN 0.381 nan 8.240 nan 0.000 0.548 303 F N -0.109 119.864 119.950 0.038 0.000 2.664 303 F HA 0.312 4.833 4.527 -0.011 0.000 0.353 303 F C -0.124 175.738 175.800 0.104 0.000 1.498 303 F CA -1.032 57.018 58.000 0.083 0.000 1.109 303 F CB 0.638 39.757 39.000 0.198 0.000 1.728 303 F HN 0.545 nan 8.300 nan 0.000 0.580 304 E N 1.393 121.664 120.200 0.118 0.000 2.159 304 E HA 0.163 4.507 4.350 -0.010 0.000 0.272 304 E C -0.565 176.104 176.600 0.115 0.000 1.138 304 E CA -0.149 56.304 56.400 0.088 0.000 0.915 304 E CB 0.356 30.044 29.700 -0.019 0.000 1.028 304 E HN 0.307 nan 8.360 nan 0.000 0.423 305 C N 4.949 124.324 119.300 0.125 0.000 2.394 305 C HA 0.318 4.772 4.460 -0.010 0.000 0.362 305 C C 0.412 175.424 174.990 0.036 0.000 1.268 305 C CA -0.393 58.672 59.018 0.078 0.000 1.828 305 C CB -1.349 26.420 27.740 0.047 0.000 2.442 305 C HN 0.847 nan 8.230 nan 0.000 0.549 306 Q N 1.570 121.391 119.800 0.035 0.000 2.694 306 Q HA 0.542 4.876 4.340 -0.010 0.000 0.353 306 Q C -1.741 174.282 176.000 0.039 0.000 0.704 306 Q CA -0.802 55.010 55.803 0.015 0.000 0.917 306 Q CB 0.805 29.543 28.738 -0.001 0.000 1.208 306 Q HN 0.252 nan 8.270 nan 0.000 0.503 307 V N 1.829 121.767 119.914 0.039 0.000 2.509 307 V HA 0.318 4.432 4.120 -0.010 0.000 0.284 307 V C 0.252 176.373 176.094 0.044 0.000 1.047 307 V CA -0.177 62.152 62.300 0.048 0.000 0.952 307 V CB 1.394 33.251 31.823 0.056 0.000 0.988 307 V HN 0.713 nan 8.190 nan 0.000 0.469 308 S N 6.720 122.448 115.700 0.047 0.000 2.558 308 S HA 0.123 4.587 4.470 -0.010 0.000 0.287 308 S C -2.187 172.430 174.600 0.028 0.000 1.321 308 S CA -0.559 57.667 58.200 0.044 0.000 1.048 308 S CB 0.531 63.756 63.200 0.041 0.000 0.844 308 S HN 0.600 nan 8.310 nan 0.000 0.512 309 P HA 0.396 nan 4.420 nan 0.000 0.277 309 P C 0.818 178.114 177.300 -0.006 0.000 1.240 309 P CA 0.313 63.415 63.100 0.004 0.000 0.798 309 P CB 0.724 32.416 31.700 -0.012 0.000 0.979 310 G N 0.546 109.340 108.800 -0.009 0.000 2.352 310 G HA2 -0.282 3.671 3.960 -0.010 0.000 0.204 310 G HA3 -0.282 3.671 3.960 -0.010 0.000 0.204 310 G C 1.365 176.262 174.900 -0.005 0.000 1.004 310 G CA 0.414 45.505 45.100 -0.015 0.000 0.648 310 G HN 0.387 nan 8.290 nan 0.000 0.491 311 S N 1.582 117.285 115.700 0.005 0.000 2.434 311 S HA -0.330 4.134 4.470 -0.010 0.000 0.250 311 S C 1.979 176.585 174.600 0.011 0.000 1.102 311 S CA 2.318 60.526 58.200 0.013 0.000 1.104 311 S CB -0.547 62.668 63.200 0.025 0.000 0.957 311 S HN 0.872 nan 8.310 nan 0.000 0.456 312 E N 0.976 121.182 120.200 0.010 0.000 2.204 312 E HA -0.186 4.158 4.350 -0.010 0.000 0.195 312 E C 1.734 178.337 176.600 0.004 0.000 0.990 312 E CA 1.163 57.569 56.400 0.011 0.000 0.821 312 E CB -0.293 29.414 29.700 0.011 0.000 0.750 312 E HN 0.530 nan 8.360 nan 0.000 0.477 313 Q N -0.064 119.734 119.800 -0.003 0.000 2.396 313 Q HA 0.316 4.649 4.340 -0.010 0.000 0.220 313 Q C 0.567 176.561 176.000 -0.010 0.000 0.900 313 Q CA 0.476 56.274 55.803 -0.009 0.000 0.925 313 Q CB 0.891 29.619 28.738 -0.017 0.000 1.065 313 Q HN 0.208 nan 8.270 nan 0.000 0.535 314 I N 1.543 122.107 120.570 -0.010 0.000 2.782 314 I HA 0.209 4.373 4.170 -0.010 0.000 0.279 314 I C -1.944 174.172 176.117 -0.002 0.000 1.247 314 I CA -1.606 59.688 61.300 -0.011 0.000 1.062 314 I CB 1.697 39.684 38.000 -0.022 0.000 1.421 314 I HN -0.066 nan 8.210 nan 0.000 0.558 315 P HA -0.239 nan 4.420 nan 0.000 0.221 315 P C 1.263 178.569 177.300 0.011 0.000 1.141 315 P CA 1.302 64.408 63.100 0.011 0.000 0.794 315 P CB 0.267 31.974 31.700 0.011 0.000 0.764 316 E N 0.063 120.266 120.200 0.005 0.000 2.204 316 E HA -0.140 4.203 4.350 -0.010 0.000 0.195 316 E C 1.899 178.504 176.600 0.009 0.000 0.990 316 E CA 0.529 56.932 56.400 0.006 0.000 0.821 316 E CB -0.486 29.213 29.700 -0.001 0.000 0.750 316 E HN 0.233 nan 8.360 nan 0.000 0.477 317 L N -0.205 121.023 121.223 0.008 0.000 2.046 317 L HA -0.036 4.298 4.340 -0.010 0.000 0.208 317 L C 1.430 178.314 176.870 0.024 0.000 1.077 317 L CA 1.096 55.944 54.840 0.014 0.000 0.747 317 L CB -0.341 41.724 42.059 0.010 0.000 0.896 317 L HN 0.332 nan 8.230 nan 0.000 0.432 318 G N -1.287 107.529 108.800 0.026 0.000 2.369 318 G HA2 0.012 3.965 3.960 -0.010 0.000 0.295 318 G HA3 0.012 3.965 3.960 -0.010 0.000 0.295 318 G C -2.099 172.824 174.900 0.039 0.000 1.298 318 G CA -0.618 44.502 45.100 0.034 0.000 0.940 318 G HN -0.069 nan 8.290 nan 0.000 0.536 319 D N -0.133 120.297 120.400 0.049 0.000 2.440 319 D HA 0.476 5.109 4.640 -0.010 0.000 0.252 319 D C 1.174 177.522 176.300 0.080 0.000 1.180 319 D CA -0.649 53.385 54.000 0.057 0.000 0.894 319 D CB 1.030 41.861 40.800 0.052 0.000 1.111 319 D HN 0.319 nan 8.370 nan 0.000 0.544 320 I N 1.774 122.393 120.570 0.082 0.000 3.444 320 I HA -0.103 4.060 4.170 -0.010 0.000 0.287 320 I C 1.001 177.191 176.117 0.121 0.000 1.302 320 I CA 0.225 61.587 61.300 0.103 0.000 1.368 320 I CB -0.099 37.946 38.000 0.075 0.000 1.048 320 I HN 0.322 nan 8.210 nan 0.000 0.487 321 S N 1.296 117.057 115.700 0.101 0.000 2.576 321 S HA 0.104 4.568 4.470 -0.010 0.000 0.272 321 S C -0.465 174.208 174.600 0.121 0.000 1.352 321 S CA -0.354 57.902 58.200 0.094 0.000 1.021 321 S CB 1.401 64.641 63.200 0.066 0.000 0.887 321 S HN 0.188 nan 8.310 nan 0.000 0.542 322 L N 2.312 123.592 121.223 0.096 0.000 2.471 322 L HA 0.529 4.862 4.340 -0.010 0.000 0.263 322 L C -0.702 176.192 176.870 0.041 0.000 0.985 322 L CA -0.398 54.494 54.840 0.086 0.000 0.868 322 L CB 1.154 43.250 42.059 0.061 0.000 1.203 322 L HN 0.833 nan 8.230 nan 0.000 0.429 323 K N 3.224 123.650 120.400 0.044 0.000 2.414 323 K HA 0.554 4.867 4.320 -0.010 0.000 0.272 323 K C 0.354 176.960 176.600 0.009 0.000 0.993 323 K CA 0.237 56.540 56.287 0.026 0.000 0.964 323 K CB 0.516 33.034 32.500 0.031 0.000 0.925 323 K HN 0.738 nan 8.250 nan 0.000 0.487 324 A N 1.691 124.513 122.820 0.004 0.000 2.498 324 A HA 0.382 4.696 4.320 -0.010 0.000 0.239 324 A C 1.454 179.036 177.584 -0.003 0.000 1.068 324 A CA 0.563 52.597 52.037 -0.005 0.000 0.766 324 A CB -0.669 18.330 19.000 -0.001 0.000 1.003 324 A HN 0.926 nan 8.150 nan 0.000 0.497 325 G N 1.241 110.033 108.800 -0.012 0.000 2.328 325 G HA2 -0.262 3.692 3.960 -0.010 0.000 0.256 325 G HA3 -0.262 3.692 3.960 -0.010 0.000 0.256 325 G C 0.202 175.101 174.900 -0.002 0.000 1.014 325 G CA 0.728 45.823 45.100 -0.008 0.000 0.620 325 G HN 0.914 nan 8.290 nan 0.000 0.530 326 E N 0.863 121.066 120.200 0.005 0.000 2.373 326 E HA 0.376 4.719 4.350 -0.010 0.000 0.267 326 E C 0.290 176.904 176.600 0.023 0.000 1.032 326 E CA -0.205 56.206 56.400 0.019 0.000 0.889 326 E CB 0.793 30.512 29.700 0.033 0.000 0.984 326 E HN 0.284 nan 8.360 nan 0.000 0.425 327 K N 4.105 124.523 120.400 0.031 0.000 2.263 327 K HA 0.065 4.379 4.320 -0.010 0.000 0.282 327 K C -1.132 175.518 176.600 0.083 0.000 1.089 327 K CA -0.325 55.988 56.287 0.043 0.000 0.907 327 K CB 0.308 32.826 32.500 0.031 0.000 1.148 327 K HN 0.486 nan 8.250 nan 0.000 0.470 328 Y N 3.534 123.811 120.300 -0.038 0.000 2.411 328 Y HA 0.019 4.563 4.550 -0.010 0.000 0.333 328 Y C -0.480 175.451 175.900 0.051 0.000 1.186 328 Y CA 0.614 58.720 58.100 0.010 0.000 1.381 328 Y CB 0.738 39.186 38.460 -0.020 0.000 1.273 328 Y HN 0.559 nan 8.280 nan 0.000 0.546 329 Q N 3.854 123.329 119.800 -0.543 0.000 2.320 329 Q HA 0.719 5.053 4.340 -0.010 0.000 0.272 329 Q C -1.804 173.987 176.000 -0.348 0.000 1.023 329 Q CA -1.048 54.611 55.803 -0.240 0.000 0.855 329 Q CB 2.287 31.052 28.738 0.044 0.000 1.367 329 Q HN 0.828 nan 8.270 nan 0.000 0.406 330 A N 1.222 124.062 122.820 0.033 0.000 2.515 330 A HA 0.919 5.233 4.320 -0.010 0.000 0.298 330 A C -1.148 176.680 177.584 0.407 0.000 1.059 330 A CA -0.539 51.588 52.037 0.149 0.000 0.698 330 A CB 2.105 21.180 19.000 0.124 0.000 1.289 330 A HN 0.497 nan 8.150 nan 0.000 0.404 331 T N 1.600 116.311 114.554 0.261 0.000 2.991 331 T HA 0.676 5.019 4.350 -0.010 0.000 0.303 331 T C -0.721 174.042 174.700 0.104 0.000 1.015 331 T CA -0.370 61.859 62.100 0.214 0.000 1.007 331 T CB 1.621 70.543 68.868 0.091 0.000 1.034 331 T HN 0.689 nan 8.240 nan 0.000 0.446 332 T N 3.030 117.625 114.554 0.068 0.000 2.876 332 T HA 0.766 5.110 4.350 -0.010 0.000 0.289 332 T C -0.703 173.861 174.700 -0.227 0.000 1.014 332 T CA -0.600 61.452 62.100 -0.081 0.000 0.986 332 T CB 1.223 70.066 68.868 -0.041 0.000 1.021 332 T HN 0.455 nan 8.240 nan 0.000 0.458 333 I N 2.086 122.455 120.570 -0.336 0.000 2.569 333 I HA 0.394 4.557 4.170 -0.010 0.000 0.290 333 I C -1.517 174.380 176.117 -0.367 0.000 1.088 333 I CA -0.781 60.358 61.300 -0.269 0.000 1.047 333 I CB 1.928 39.883 38.000 -0.074 0.000 1.237 333 I HN 0.625 nan 8.210 nan 0.000 0.421 334 Y N 4.087 124.402 120.300 0.024 0.000 2.464 334 Y HA 0.500 5.044 4.550 -0.011 0.000 0.326 334 Y C 0.257 176.435 175.900 0.464 0.000 0.969 334 Y CA -0.782 57.476 58.100 0.264 0.000 1.270 334 Y CB 1.778 40.525 38.460 0.478 0.000 1.103 334 Y HN 0.469 nan 8.280 nan 0.000 0.491 335 S N 4.730 120.696 115.700 0.442 0.000 2.474 335 S HA 0.553 5.017 4.470 -0.010 0.000 0.321 335 S C -1.016 173.634 174.600 0.083 0.000 1.080 335 S CA -0.764 57.615 58.200 0.299 0.000 1.106 335 S CB 0.718 63.997 63.200 0.132 0.000 0.984 335 S HN 0.626 nan 8.310 nan 0.000 0.464 336 L N 5.414 126.754 121.223 0.194 0.000 2.305 336 L HA 0.590 4.924 4.340 -0.010 0.000 0.281 336 L C -0.699 176.098 176.870 -0.123 0.000 1.085 336 L CA 0.359 55.210 54.840 0.018 0.000 0.813 336 L CB 0.444 42.518 42.059 0.024 0.000 1.157 336 L HN 0.783 nan 8.230 nan 0.000 0.436 337 H N 2.984 122.096 119.070 0.070 0.000 2.747 337 H HA 0.485 5.035 4.556 -0.010 0.000 0.371 337 H C -0.760 174.575 175.328 0.010 0.000 1.161 337 H CA -0.749 55.330 56.048 0.052 0.000 1.167 337 H CB 2.150 31.938 29.762 0.043 0.000 1.732 337 H HN 0.567 nan 8.280 nan 0.000 0.544 338 T N 1.921 116.568 114.554 0.155 0.000 3.839 338 T HA 0.137 4.481 4.350 -0.010 0.000 0.230 338 T C 0.412 175.141 174.700 0.050 0.000 1.095 338 T CA -0.642 61.499 62.100 0.069 0.000 1.470 338 T CB 0.292 69.183 68.868 0.037 0.000 0.881 338 T HN 0.533 nan 8.240 nan 0.000 0.637 339 K N 0.000 120.424 120.400 0.040 0.000 2.780 339 K HA 0.000 4.314 4.320 -0.010 0.000 0.191 339 K CA 0.000 56.291 56.287 0.007 0.000 0.838 339 K CB 0.000 32.486 32.500 -0.023 0.000 1.064 339 K HN 0.000 nan 8.250 nan 0.000 0.543