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 1xve_1_D DATA FIRST_RESID 2 DATA SEQUENCE SMLGERRRGL TDPEMAAVIL KALPEAPLDG NNKMGYFVTP RWKRLTEYEA DATA SEQUENCE LTVYAQPNAD WIAGGLDWGD WTQKFHGGRP SWGNETTELR TVDWFKHRDP DATA SEQUENCE LRRWHAPYVK DKAEEWRYTD RFLQGYSADG QIRAMNPTWR DEFINRYWGA DATA SEQUENCE FLFNEYGLFN AHSQGAREAL SDVTRVSLAF WGFDKIDIAQ MIQLERGFLA DATA SEQUENCE KIVPGFDEST AVPKAEWTNG EVYKSARLAV EGLWQEVFDW NESAFSVHAV DATA SEQUENCE YDALFGQFVR REFFQRLAPR FGDNLTPFFI NQAQTYFQIA KQGVQDLYYN DATA SEQUENCE CLGDDPEFSD YNRTVMRNWT GKWLEPTIAA LRDFMGLFAK LPAGTTDKEE DATA SEQUENCE ITASLYRVVD DWIEDYASRI DFKADRDQIV KAVLAGLK 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 0.000 174.602 174.600 0.004 0.000 1.055 2 S CA 0.000 58.202 58.200 0.004 0.000 1.107 2 S CB 0.000 63.202 63.200 0.004 0.000 0.593 3 M N -0.361 119.241 119.600 0.004 0.000 2.349 3 M HA 0.244 4.724 4.480 0.001 0.000 0.266 3 M C 0.841 177.143 176.300 0.005 0.000 1.076 3 M CA 1.285 56.588 55.300 0.004 0.000 1.126 3 M CB -0.321 32.282 32.600 0.004 0.000 1.392 3 M HN 0.621 nan 8.290 nan 0.000 0.440 4 L N 0.166 121.391 121.223 0.004 0.000 2.408 4 L HA 0.396 4.736 4.340 0.001 0.000 0.215 4 L C 0.682 177.555 176.870 0.005 0.000 1.081 4 L CA 1.146 55.989 54.840 0.005 0.000 0.840 4 L CB 0.044 42.106 42.059 0.004 0.000 1.002 4 L HN 0.445 nan 8.230 nan 0.000 0.468 5 G N -1.409 107.394 108.800 0.005 0.000 3.019 5 G HA2 -0.066 3.894 3.960 0.001 0.000 0.686 5 G HA3 -0.066 3.894 3.960 0.001 0.000 0.686 5 G C 0.434 175.337 174.900 0.004 0.000 1.056 5 G CA 0.208 45.311 45.100 0.005 0.000 0.774 5 G HN 0.293 nan 8.290 nan 0.000 0.583 6 E N 1.833 122.036 120.200 0.004 0.000 2.106 6 E HA 0.018 4.369 4.350 0.001 0.000 0.192 6 E C 1.615 178.217 176.600 0.004 0.000 0.984 6 E CA 1.694 58.097 56.400 0.004 0.000 0.806 6 E CB -0.002 29.700 29.700 0.004 0.000 0.750 6 E HN 1.006 nan 8.360 nan 0.000 0.458 7 R N 0.705 121.207 120.500 0.004 0.000 2.370 7 R HA 0.247 4.587 4.340 0.001 0.000 0.309 7 R C -0.432 175.871 176.300 0.005 0.000 1.059 7 R CA -0.209 55.894 56.100 0.005 0.000 0.981 7 R CB 0.285 30.588 30.300 0.005 0.000 0.972 7 R HN 0.251 nan 8.270 nan 0.000 0.437 8 R N 3.725 124.228 120.500 0.005 0.000 2.368 8 R HA 0.350 4.690 4.340 0.001 0.000 0.302 8 R C -0.317 175.986 176.300 0.005 0.000 1.002 8 R CA -0.646 55.457 56.100 0.005 0.000 0.929 8 R CB 1.582 31.884 30.300 0.004 0.000 1.073 8 R HN 0.494 nan 8.270 nan 0.000 0.464 9 R N 0.776 121.279 120.500 0.006 0.000 2.514 9 R HA 0.206 4.546 4.340 0.001 0.000 0.301 9 R C 1.023 177.326 176.300 0.006 0.000 0.962 9 R CA -0.525 55.579 56.100 0.006 0.000 0.882 9 R CB 1.731 32.035 30.300 0.007 0.000 1.143 9 R HN 0.884 nan 8.270 nan 0.000 0.452 10 G N 1.816 110.620 108.800 0.006 0.000 2.498 10 G HA2 -0.205 3.756 3.960 0.001 0.000 0.219 10 G HA3 -0.205 3.756 3.960 0.001 0.000 0.219 10 G C 1.029 175.933 174.900 0.007 0.000 1.119 10 G CA 0.405 45.508 45.100 0.006 0.000 0.766 10 G HN 0.404 nan 8.290 nan 0.000 0.552 11 L N 1.016 122.243 121.223 0.007 0.000 2.162 11 L HA 0.144 4.484 4.340 0.001 0.000 0.205 11 L C 2.862 179.736 176.870 0.007 0.000 1.086 11 L CA 2.363 57.208 54.840 0.008 0.000 0.778 11 L CB -0.178 41.886 42.059 0.009 0.000 0.928 11 L HN 0.271 nan 8.230 nan 0.000 0.446 12 T N -4.994 109.564 114.554 0.007 0.000 2.990 12 T HA 0.044 4.395 4.350 0.001 0.000 0.249 12 T C 0.851 175.555 174.700 0.006 0.000 1.039 12 T CA -0.207 61.897 62.100 0.007 0.000 1.036 12 T CB -0.393 68.479 68.868 0.007 0.000 0.994 12 T HN 0.248 nan 8.240 nan 0.000 0.489 13 D N 3.260 123.663 120.400 0.006 0.000 2.358 13 D HA 0.121 4.761 4.640 0.001 0.000 0.258 13 D C -1.551 174.752 176.300 0.005 0.000 1.223 13 D CA -1.683 52.321 54.000 0.005 0.000 0.886 13 D CB 1.741 42.544 40.800 0.005 0.000 1.120 13 D HN 0.031 nan 8.370 nan 0.000 0.482 14 P HA -0.203 nan 4.420 nan 0.000 0.215 14 P C 1.152 178.454 177.300 0.004 0.000 1.163 14 P CA 1.216 64.318 63.100 0.004 0.000 0.894 14 P CB 0.259 31.962 31.700 0.004 0.000 0.791 15 E N -0.884 119.318 120.200 0.004 0.000 2.031 15 E HA -0.188 4.162 4.350 0.001 0.000 0.193 15 E C 1.934 178.536 176.600 0.004 0.000 0.994 15 E CA 1.458 57.860 56.400 0.004 0.000 0.800 15 E CB -0.442 29.260 29.700 0.003 0.000 0.752 15 E HN 0.111 nan 8.360 nan 0.000 0.447 16 M N 0.140 119.742 119.600 0.004 0.000 2.175 16 M HA -0.097 4.383 4.480 0.001 0.000 0.264 16 M C 2.431 178.733 176.300 0.004 0.000 1.063 16 M CA 1.399 56.702 55.300 0.004 0.000 1.119 16 M CB -0.103 32.500 32.600 0.004 0.000 1.377 16 M HN 0.190 nan 8.290 nan 0.000 0.415 17 A N 0.580 123.403 122.820 0.005 0.000 1.930 17 A HA -0.017 4.303 4.320 0.001 0.000 0.217 17 A C 2.414 180.001 177.584 0.005 0.000 1.175 17 A CA 1.794 53.834 52.037 0.005 0.000 0.627 17 A CB -0.908 18.095 19.000 0.005 0.000 0.815 17 A HN 0.476 nan 8.150 nan 0.000 0.443 18 A N -0.415 122.408 122.820 0.004 0.000 1.883 18 A HA -0.062 4.258 4.320 0.001 0.000 0.217 18 A C 2.237 179.823 177.584 0.004 0.000 1.186 18 A CA 1.966 54.005 52.037 0.004 0.000 0.624 18 A CB -1.017 17.985 19.000 0.004 0.000 0.822 18 A HN 0.417 nan 8.150 nan 0.000 0.444 19 V N 0.155 120.071 119.914 0.004 0.000 2.295 19 V HA -0.274 3.847 4.120 0.001 0.000 0.246 19 V C 2.430 178.526 176.094 0.004 0.000 1.049 19 V CA 2.041 64.343 62.300 0.003 0.000 1.024 19 V CB -0.705 31.120 31.823 0.003 0.000 0.648 19 V HN 0.573 nan 8.190 nan 0.000 0.447 20 I N -0.436 120.137 120.570 0.004 0.000 2.179 20 I HA -0.264 3.907 4.170 0.001 0.000 0.242 20 I C 2.339 178.458 176.117 0.005 0.000 1.088 20 I CA 1.641 62.944 61.300 0.005 0.000 1.357 20 I CB -0.341 37.662 38.000 0.005 0.000 1.051 20 I HN 0.250 nan 8.210 nan 0.000 0.409 21 L N 0.344 121.570 121.223 0.005 0.000 2.131 21 L HA -0.230 4.111 4.340 0.001 0.000 0.210 21 L C 2.559 179.431 176.870 0.004 0.000 1.092 21 L CA 1.349 56.191 54.840 0.004 0.000 0.759 21 L CB -0.537 41.525 42.059 0.004 0.000 0.903 21 L HN 0.214 nan 8.230 nan 0.000 0.435 22 K N -0.040 120.362 120.400 0.004 0.000 2.057 22 K HA -0.117 4.204 4.320 0.001 0.000 0.206 22 K C 2.099 178.701 176.600 0.003 0.000 1.050 22 K CA 1.294 57.583 56.287 0.003 0.000 0.935 22 K CB -0.087 32.415 32.500 0.003 0.000 0.715 22 K HN 0.284 nan 8.250 nan 0.000 0.439 23 A N 1.032 123.854 122.820 0.003 0.000 2.119 23 A HA 0.047 4.368 4.320 0.001 0.000 0.216 23 A C 0.905 178.491 177.584 0.003 0.000 1.152 23 A CA 0.282 52.321 52.037 0.003 0.000 0.708 23 A CB -0.256 18.747 19.000 0.003 0.000 0.805 23 A HN 0.133 nan 8.150 nan 0.000 0.460 24 L N 1.442 122.668 121.223 0.004 0.000 2.483 24 L HA 0.167 4.507 4.340 0.001 0.000 0.276 24 L C -1.530 175.342 176.870 0.003 0.000 1.213 24 L CA -1.421 53.421 54.840 0.004 0.000 0.843 24 L CB 0.051 42.112 42.059 0.005 0.000 1.107 24 L HN 0.260 nan 8.230 nan 0.000 0.487 25 P HA 0.191 nan 4.420 nan 0.000 0.278 25 P C 0.110 177.411 177.300 0.002 0.000 1.266 25 P CA -0.327 62.774 63.100 0.002 0.000 0.807 25 P CB 0.709 32.411 31.700 0.002 0.000 1.094 26 E N -0.499 119.702 120.200 0.001 0.000 2.418 26 E HA 0.307 4.657 4.350 0.001 0.000 0.197 26 E C 0.921 177.522 176.600 0.001 0.000 1.026 26 E CA 1.006 57.407 56.400 0.001 0.000 0.862 26 E CB -0.171 29.529 29.700 0.001 0.000 0.799 26 E HN 0.879 nan 8.360 nan 0.000 0.518 27 A N -0.958 121.863 122.820 0.001 0.000 2.566 27 A HA 0.593 4.913 4.320 0.001 0.000 0.290 27 A C -2.946 174.638 177.584 0.001 0.000 1.071 27 A CA -0.944 51.094 52.037 0.001 0.000 0.658 27 A CB 0.325 19.325 19.000 -0.000 0.000 1.285 27 A HN 0.075 nan 8.150 nan 0.000 0.427 28 P HA 0.266 nan 4.420 nan 0.000 0.266 28 P C 0.234 177.533 177.300 -0.002 0.000 1.193 28 P CA 0.036 63.136 63.100 0.001 0.000 0.770 28 P CB 0.302 32.003 31.700 0.000 0.000 0.836 29 L N 0.911 122.134 121.223 -0.001 0.000 2.627 29 L HA 0.216 4.556 4.340 0.001 0.000 0.232 29 L C 0.511 177.376 176.870 -0.008 0.000 1.150 29 L CA 0.640 55.478 54.840 -0.004 0.000 0.917 29 L CB -0.295 41.764 42.059 -0.001 0.000 1.104 29 L HN 0.407 nan 8.230 nan 0.000 0.445 30 D N -1.446 118.948 120.400 -0.011 0.000 2.746 30 D HA 0.138 4.778 4.640 0.001 0.000 0.211 30 D C 0.419 176.705 176.300 -0.024 0.000 1.242 30 D CA -0.080 53.907 54.000 -0.022 0.000 0.790 30 D CB 1.789 42.576 40.800 -0.022 0.000 1.744 30 D HN -0.056 nan 8.370 nan 0.000 0.520 31 G N 2.050 110.828 108.800 -0.035 0.000 2.712 31 G HA2 -0.113 3.848 3.960 0.001 0.000 0.212 31 G HA3 -0.113 3.848 3.960 0.001 0.000 0.212 31 G C 0.830 175.705 174.900 -0.042 0.000 1.142 31 G CA -0.115 44.966 45.100 -0.032 0.000 0.789 31 G HN 0.374 nan 8.290 nan 0.000 0.535 32 N N 2.220 120.876 118.700 -0.073 0.000 2.549 32 N HA -0.016 4.725 4.740 0.001 0.000 0.267 32 N C 0.727 176.220 175.510 -0.028 0.000 1.182 32 N CA -0.288 52.701 53.050 -0.102 0.000 1.019 32 N CB -0.078 38.249 38.487 -0.267 0.000 1.380 32 N HN 0.345 nan 8.380 nan 0.000 0.505 33 N N 0.543 119.245 118.700 0.004 0.000 2.322 33 N HA -0.027 4.713 4.740 0.001 0.000 0.216 33 N C -0.378 175.166 175.510 0.057 0.000 1.144 33 N CA -0.124 52.945 53.050 0.032 0.000 0.830 33 N CB -0.202 38.298 38.487 0.021 0.000 1.034 33 N HN 0.280 nan 8.380 nan 0.000 0.484 34 K N 1.319 121.773 120.400 0.090 0.000 2.347 34 K HA 0.306 4.627 4.320 0.001 0.000 0.262 34 K C 0.173 176.881 176.600 0.179 0.000 1.052 34 K CA -0.755 55.598 56.287 0.111 0.000 0.946 34 K CB 0.523 33.087 32.500 0.108 0.000 1.220 34 K HN 0.308 nan 8.250 nan 0.000 0.450 35 M N 1.995 121.655 119.600 0.101 0.000 2.248 35 M HA 0.296 4.777 4.480 0.001 0.000 0.345 35 M C 1.123 177.413 176.300 -0.016 0.000 1.243 35 M CA 2.289 57.635 55.300 0.077 0.000 1.090 35 M CB -0.329 32.283 32.600 0.021 0.000 1.683 35 M HN 1.409 nan 8.290 nan 0.000 0.450 36 G N 5.480 114.222 108.800 -0.098 0.000 2.147 36 G HA2 -0.337 3.623 3.960 0.001 0.000 0.244 36 G HA3 -0.337 3.623 3.960 0.001 0.000 0.244 36 G C 0.037 174.650 174.900 -0.479 0.000 1.005 36 G CA 0.734 45.564 45.100 -0.450 0.000 0.713 36 G HN 1.051 nan 8.290 nan 0.000 0.515 37 Y N -0.344 119.918 120.300 -0.063 0.000 2.465 37 Y HA 0.088 4.638 4.550 0.001 0.000 0.289 37 Y C 1.966 177.878 175.900 0.019 0.000 1.150 37 Y CA 1.149 59.248 58.100 -0.002 0.000 1.293 37 Y CB -0.873 37.631 38.460 0.074 0.000 0.977 37 Y HN 0.674 nan 8.280 nan 0.000 0.556 38 F N -0.939 118.739 119.950 -0.454 0.000 2.765 38 F HA 0.488 5.015 4.527 0.001 0.000 0.302 38 F C -0.124 175.634 175.800 -0.071 0.000 1.111 38 F CA -1.200 56.664 58.000 -0.226 0.000 1.359 38 F CB -0.792 37.958 39.000 -0.416 0.000 1.097 38 F HN -0.186 nan 8.300 nan 0.000 0.577 39 V N 1.471 121.046 119.914 -0.565 0.000 2.498 39 V HA 0.130 4.250 4.120 0.001 0.000 0.279 39 V C 0.468 176.471 176.094 -0.152 0.000 1.048 39 V CA -0.537 61.549 62.300 -0.357 0.000 0.967 39 V CB 1.097 32.635 31.823 -0.475 0.000 0.988 39 V HN 0.251 nan 8.190 nan 0.000 0.473 40 T N 7.716 122.218 114.554 -0.086 0.000 2.743 40 T HA 0.216 4.566 4.350 0.001 0.000 0.290 40 T C -2.112 172.524 174.700 -0.106 0.000 0.908 40 T CA -0.539 61.525 62.100 -0.060 0.000 1.092 40 T CB 0.347 69.197 68.868 -0.031 0.000 0.882 40 T HN 0.516 nan 8.240 nan 0.000 0.531 41 P HA 0.196 nan 4.420 nan 0.000 0.268 41 P C 0.708 177.894 177.300 -0.190 0.000 1.208 41 P CA -0.441 62.604 63.100 -0.091 0.000 0.777 41 P CB 0.727 32.425 31.700 -0.003 0.000 0.875 42 R N 1.713 121.980 120.500 -0.389 0.000 2.206 42 R HA 0.133 4.473 4.340 0.001 0.000 0.198 42 R C 0.108 175.985 176.300 -0.706 0.000 0.986 42 R CA 0.996 56.667 56.100 -0.716 0.000 1.029 42 R CB 0.125 29.612 30.300 -1.356 0.000 0.966 42 R HN 0.491 nan 8.270 nan 0.000 0.487 43 W N -0.439 120.878 121.300 0.028 0.000 3.052 43 W HA 0.386 5.046 4.660 0.001 0.000 0.366 43 W C 1.587 178.121 176.519 0.024 0.000 1.438 43 W CA -0.333 57.029 57.345 0.029 0.000 1.266 43 W CB -0.205 29.276 29.460 0.035 0.000 1.720 43 W HN -0.021 nan 8.180 nan 0.000 0.657 44 K N 0.855 121.423 120.400 0.281 0.000 1.980 44 K HA -0.100 4.220 4.320 0.001 0.000 0.223 44 K C 1.311 177.990 176.600 0.132 0.000 1.052 44 K CA 2.559 58.940 56.287 0.158 0.000 0.974 44 K CB -1.330 31.247 32.500 0.129 0.000 0.734 44 K HN 0.530 nan 8.250 nan 0.000 0.447 45 R N -0.797 119.790 120.500 0.145 0.000 2.758 45 R HA 0.742 5.082 4.340 0.001 0.000 0.265 45 R C -0.068 176.318 176.300 0.143 0.000 1.016 45 R CA -0.256 55.911 56.100 0.112 0.000 1.040 45 R CB 0.386 30.737 30.300 0.084 0.000 1.152 45 R HN 0.740 nan 8.270 nan 0.000 0.503 46 L N 1.513 122.793 121.223 0.095 0.000 2.485 46 L HA 0.356 4.696 4.340 0.001 0.000 0.275 46 L C 0.862 177.797 176.870 0.109 0.000 1.207 46 L CA 0.835 55.726 54.840 0.085 0.000 0.855 46 L CB 1.181 43.249 42.059 0.014 0.000 1.114 46 L HN 0.999 nan 8.230 nan 0.000 0.485 47 T N -0.044 114.605 114.554 0.158 0.000 2.943 47 T HA 0.304 4.654 4.350 0.001 0.000 0.284 47 T C 0.779 175.512 174.700 0.054 0.000 1.015 47 T CA -0.406 61.782 62.100 0.148 0.000 1.042 47 T CB 1.161 70.186 68.868 0.262 0.000 1.055 47 T HN 0.742 nan 8.240 nan 0.000 0.500 48 E N -0.084 120.132 120.200 0.026 0.000 2.118 48 E HA -0.207 4.144 4.350 0.001 0.000 0.195 48 E C 1.505 177.953 176.600 -0.253 0.000 0.992 48 E CA 1.141 57.468 56.400 -0.121 0.000 0.804 48 E CB -0.266 29.386 29.700 -0.080 0.000 0.741 48 E HN 0.773 nan 8.360 nan 0.000 0.458 49 Y N 1.646 121.846 120.300 -0.167 0.000 2.165 49 Y HA -0.240 4.311 4.550 0.001 0.000 0.286 49 Y C 1.656 177.496 175.900 -0.100 0.000 1.155 49 Y CA 2.254 60.290 58.100 -0.108 0.000 1.164 49 Y CB -0.181 38.379 38.460 0.166 0.000 0.978 49 Y HN 0.080 nan 8.280 nan 0.000 0.513 50 E N 0.182 120.184 120.200 -0.330 0.000 2.046 50 E HA -0.079 4.271 4.350 0.001 0.000 0.190 50 E C 2.477 178.853 176.600 -0.373 0.000 0.982 50 E CA 0.798 56.933 56.400 -0.442 0.000 0.800 50 E CB -0.418 29.169 29.700 -0.187 0.000 0.756 50 E HN 0.522 nan 8.360 nan 0.000 0.449 51 A N 1.845 124.498 122.820 -0.277 0.000 1.892 51 A HA -0.184 4.136 4.320 0.001 0.000 0.218 51 A C 2.201 179.623 177.584 -0.271 0.000 1.188 51 A CA 1.325 53.207 52.037 -0.258 0.000 0.631 51 A CB -0.798 18.085 19.000 -0.195 0.000 0.822 51 A HN 0.157 nan 8.150 nan 0.000 0.447 52 L N -1.048 119.972 121.223 -0.338 0.000 2.552 52 L HA -0.029 4.312 4.340 0.001 0.000 0.227 52 L C 1.953 178.669 176.870 -0.258 0.000 1.146 52 L CA 1.155 55.802 54.840 -0.322 0.000 0.858 52 L CB -0.351 41.401 42.059 -0.512 0.000 0.969 52 L HN 0.403 nan 8.230 nan 0.000 0.451 53 T N -1.976 112.389 114.554 -0.316 0.000 3.174 53 T HA 0.116 4.466 4.350 0.001 0.000 0.252 53 T C 0.699 175.256 174.700 -0.238 0.000 0.984 53 T CA -0.201 61.732 62.100 -0.278 0.000 1.113 53 T CB 0.384 69.010 68.868 -0.403 0.000 1.088 53 T HN -0.173 nan 8.240 nan 0.000 0.442 54 V N 3.753 123.469 119.914 -0.330 0.000 2.539 54 V HA -0.004 4.116 4.120 0.001 0.000 0.300 54 V C 0.277 176.197 176.094 -0.289 0.000 1.019 54 V CA 0.711 62.787 62.300 -0.373 0.000 1.160 54 V CB -1.176 30.306 31.823 -0.568 0.000 0.901 54 V HN 0.675 nan 8.190 nan 0.000 0.481 55 Y N 1.383 121.660 120.300 -0.039 0.000 4.943 55 Y HA -0.287 4.263 4.550 0.001 0.000 0.258 55 Y C 1.654 177.558 175.900 0.006 0.000 0.930 55 Y CA 0.569 58.584 58.100 -0.142 0.000 1.902 55 Y CB -2.195 36.146 38.460 -0.198 0.000 1.386 55 Y HN 0.664 nan 8.280 nan 0.000 0.558 56 A N -0.054 122.851 122.820 0.141 0.000 1.969 56 A HA -0.135 4.185 4.320 0.001 0.000 0.218 56 A C 1.361 179.011 177.584 0.110 0.000 1.169 56 A CA 1.273 53.359 52.037 0.082 0.000 0.635 56 A CB -0.226 18.779 19.000 0.009 0.000 0.810 56 A HN 0.522 nan 8.150 nan 0.000 0.445 57 Q N 0.868 120.753 119.800 0.141 0.000 2.286 57 Q HA 0.143 4.484 4.340 0.001 0.000 0.267 57 Q C -2.024 174.115 176.000 0.233 0.000 1.028 57 Q CA -1.796 54.056 55.803 0.082 0.000 0.901 57 Q CB 0.777 29.414 28.738 -0.169 0.000 1.183 57 Q HN 0.251 nan 8.270 nan 0.000 0.392 58 P HA -0.032 nan 4.420 nan 0.000 0.269 58 P C -0.929 176.580 177.300 0.349 0.000 1.601 58 P CA 0.039 63.317 63.100 0.297 0.000 0.831 58 P CB -0.050 31.845 31.700 0.324 0.000 1.688 59 N N 0.995 119.890 118.700 0.325 0.000 2.492 59 N HA 0.225 4.966 4.740 0.001 0.000 0.260 59 N C 0.556 176.026 175.510 -0.066 0.000 1.215 59 N CA 0.116 53.281 53.050 0.193 0.000 0.923 59 N CB 0.797 39.415 38.487 0.218 0.000 1.092 59 N HN 0.168 nan 8.380 nan 0.000 0.448 60 A N 0.817 123.425 122.820 -0.353 0.000 2.264 60 A HA 0.199 4.519 4.320 0.001 0.000 0.304 60 A C 0.980 178.463 177.584 -0.170 0.000 1.100 60 A CA -0.512 51.366 52.037 -0.265 0.000 0.839 60 A CB 0.279 19.121 19.000 -0.264 0.000 1.121 60 A HN 0.737 nan 8.150 nan 0.000 0.496 61 D N 0.119 120.538 120.400 0.032 0.000 2.271 61 D HA -0.243 4.397 4.640 0.001 0.000 0.207 61 D C 1.356 177.761 176.300 0.175 0.000 0.983 61 D CA 1.788 55.852 54.000 0.107 0.000 0.878 61 D CB -0.483 40.403 40.800 0.142 0.000 0.920 61 D HN 0.803 nan 8.370 nan 0.000 0.479 62 W N 0.585 121.938 121.300 0.088 0.000 2.961 62 W HA 0.218 4.878 4.660 0.000 0.000 0.240 62 W C 0.039 176.656 176.519 0.164 0.000 1.305 62 W CA -0.505 56.903 57.345 0.105 0.000 1.465 62 W CB -0.677 28.827 29.460 0.073 0.000 1.135 62 W HN -0.080 nan 8.180 nan 0.000 0.688 63 I N 2.323 122.847 120.570 -0.078 0.000 2.479 63 I HA 0.323 4.494 4.170 0.001 0.000 0.279 63 I C 0.829 177.084 176.117 0.230 0.000 1.102 63 I CA -0.932 60.383 61.300 0.025 0.000 1.196 63 I CB 0.235 38.129 38.000 -0.176 0.000 1.427 63 I HN -0.107 nan 8.210 nan 0.000 0.503 64 A N 4.533 127.511 122.820 0.262 0.000 1.910 64 A HA 0.019 4.339 4.320 0.001 0.000 0.339 64 A C 1.479 179.242 177.584 0.298 0.000 0.767 64 A CA 1.357 53.521 52.037 0.211 0.000 1.520 64 A CB -0.911 18.108 19.000 0.032 0.000 0.618 64 A HN 1.343 nan 8.150 nan 0.000 0.216 65 G N 1.336 110.302 108.800 0.276 0.000 2.232 65 G HA2 0.128 4.088 3.960 0.001 0.000 0.226 65 G HA3 0.128 4.088 3.960 0.001 0.000 0.226 65 G C 1.311 176.420 174.900 0.347 0.000 0.996 65 G CA 0.541 45.873 45.100 0.387 0.000 0.626 65 G HN 2.414 nan 8.290 nan 0.000 0.509 66 G N -0.259 108.722 108.800 0.303 0.000 2.554 66 G HA2 0.486 4.447 3.960 0.001 0.000 0.238 66 G HA3 0.486 4.447 3.960 0.001 0.000 0.238 66 G C 1.036 175.920 174.900 -0.027 0.000 1.259 66 G CA 0.088 45.282 45.100 0.156 0.000 0.843 66 G HN 0.629 nan 8.290 nan 0.000 0.582 67 L N 0.327 121.459 121.223 -0.152 0.000 2.609 67 L HA 0.203 4.544 4.340 0.001 0.000 0.230 67 L C 0.934 177.742 176.870 -0.104 0.000 1.087 67 L CA -0.218 54.496 54.840 -0.210 0.000 0.874 67 L CB 0.016 41.809 42.059 -0.443 0.000 1.114 67 L HN 0.413 nan 8.230 nan 0.000 0.488 68 D N 0.235 120.581 120.400 -0.090 0.000 2.411 68 D HA 0.115 4.755 4.640 0.001 0.000 0.251 68 D C -0.728 175.589 176.300 0.029 0.000 1.201 68 D CA -0.222 53.720 54.000 -0.098 0.000 0.996 68 D CB 1.229 41.912 40.800 -0.195 0.000 1.101 68 D HN 0.030 nan 8.370 nan 0.000 0.504 69 W N -0.633 120.637 121.300 -0.051 0.000 2.992 69 W HA 0.526 5.186 4.660 0.000 0.000 0.342 69 W C -0.052 176.467 176.519 -0.000 0.000 1.176 69 W CA -0.683 56.660 57.345 -0.003 0.000 1.118 69 W CB 0.023 29.477 29.460 -0.010 0.000 1.457 69 W HN 0.749 nan 8.180 nan 0.000 0.573 70 G N 1.406 110.499 108.800 0.489 0.000 2.760 70 G HA2 -0.186 3.774 3.960 0.001 0.000 0.246 70 G HA3 -0.186 3.774 3.960 0.001 0.000 0.246 70 G C -1.418 173.535 174.900 0.089 0.000 1.359 70 G CA 0.146 45.408 45.100 0.270 0.000 0.861 70 G HN 0.899 nan 8.290 nan 0.000 0.541 71 D N -1.165 119.228 120.400 -0.012 0.000 2.440 71 D HA 0.628 5.268 4.640 0.001 0.000 0.258 71 D C 0.509 176.739 176.300 -0.117 0.000 1.092 71 D CA -0.655 53.314 54.000 -0.052 0.000 1.016 71 D CB 0.501 41.271 40.800 -0.050 0.000 1.141 71 D HN 0.524 nan 8.370 nan 0.000 0.552 72 W N -0.319 121.107 121.300 0.210 0.000 2.123 72 W HA 0.114 4.774 4.660 0.000 0.000 0.351 72 W C 1.989 178.516 176.519 0.013 0.000 1.292 72 W CA 0.103 57.499 57.345 0.086 0.000 1.263 72 W CB 0.401 29.907 29.460 0.078 0.000 1.165 72 W HN 0.438 nan 8.180 nan 0.000 0.590 73 T N -1.969 112.723 114.554 0.229 0.000 3.014 73 T HA -0.064 4.286 4.350 0.001 0.000 0.263 73 T C 0.390 175.121 174.700 0.053 0.000 1.078 73 T CA 0.555 62.708 62.100 0.087 0.000 1.135 73 T CB 0.099 68.990 68.868 0.039 0.000 0.895 73 T HN 0.484 nan 8.240 nan 0.000 0.480 74 Q N 0.125 119.954 119.800 0.047 0.000 2.271 74 Q HA 0.493 4.833 4.340 0.001 0.000 0.268 74 Q C -1.641 174.316 176.000 -0.071 0.000 1.021 74 Q CA -0.810 54.967 55.803 -0.043 0.000 0.802 74 Q CB 1.780 30.450 28.738 -0.113 0.000 1.282 74 Q HN 0.253 nan 8.270 nan 0.000 0.431 75 K N 1.910 122.273 120.400 -0.061 0.000 2.316 75 K HA 0.486 4.806 4.320 0.001 0.000 0.234 75 K C -0.765 175.765 176.600 -0.116 0.000 1.054 75 K CA -0.814 55.452 56.287 -0.036 0.000 0.879 75 K CB 1.005 33.583 32.500 0.130 0.000 1.252 75 K HN 0.343 nan 8.250 nan 0.000 0.471 76 F N 1.304 121.207 119.950 -0.078 0.000 2.444 76 F HA 0.039 4.567 4.527 0.001 0.000 0.331 76 F C 1.308 177.077 175.800 -0.051 0.000 1.167 76 F CA 0.074 58.034 58.000 -0.066 0.000 1.262 76 F CB 0.300 39.289 39.000 -0.018 0.000 1.196 76 F HN 0.250 nan 8.300 nan 0.000 0.583 77 H N 1.468 120.654 119.070 0.193 0.000 3.091 77 H HA 0.195 4.752 4.556 0.001 0.000 0.289 77 H C 1.064 176.463 175.328 0.119 0.000 0.995 77 H CA 1.267 57.381 56.048 0.110 0.000 1.461 77 H CB 0.225 30.035 29.762 0.081 0.000 1.510 77 H HN 0.849 nan 8.280 nan 0.000 0.546 78 G N 2.338 111.251 108.800 0.188 0.000 2.352 78 G HA2 -0.224 3.737 3.960 0.001 0.000 0.204 78 G HA3 -0.224 3.737 3.960 0.001 0.000 0.204 78 G C 0.929 175.891 174.900 0.103 0.000 1.004 78 G CA 0.148 45.324 45.100 0.127 0.000 0.648 78 G HN 1.201 nan 8.290 nan 0.000 0.491 79 G N -0.804 108.071 108.800 0.125 0.000 2.229 79 G HA2 -0.133 3.828 3.960 0.001 0.000 0.189 79 G HA3 -0.133 3.828 3.960 0.001 0.000 0.189 79 G C 0.325 175.319 174.900 0.156 0.000 1.000 79 G CA 0.838 46.007 45.100 0.116 0.000 0.663 79 G HN 0.828 nan 8.290 nan 0.000 0.493 80 R N 2.123 122.722 120.500 0.166 0.000 2.504 80 R HA 0.176 4.516 4.340 0.001 0.000 0.291 80 R C -1.962 174.522 176.300 0.306 0.000 0.974 80 R CA -0.469 55.718 56.100 0.144 0.000 1.077 80 R CB 0.218 30.456 30.300 -0.104 0.000 0.926 80 R HN 0.290 nan 8.270 nan 0.000 0.407 81 P HA 0.049 nan 4.420 nan 0.000 0.272 81 P C 0.118 177.504 177.300 0.143 0.000 1.230 81 P CA -0.189 63.144 63.100 0.389 0.000 0.788 81 P CB 0.688 32.792 31.700 0.674 0.000 0.949 82 S N 0.097 115.566 115.700 -0.386 0.000 2.353 82 S HA -0.078 4.393 4.470 0.001 0.000 0.222 82 S C 0.322 174.476 174.600 -0.745 0.000 1.035 82 S CA 1.146 58.831 58.200 -0.858 0.000 1.025 82 S CB -0.314 61.804 63.200 -1.803 0.000 0.902 82 S HN 0.555 nan 8.310 nan 0.000 0.440 83 W N 0.304 121.367 121.300 -0.395 0.000 3.042 83 W HA 0.622 5.283 4.660 0.000 0.000 0.337 83 W C -0.029 176.575 176.519 0.142 0.000 1.086 83 W CA -1.062 56.196 57.345 -0.145 0.000 1.236 83 W CB 1.243 30.563 29.460 -0.232 0.000 1.381 83 W HN 0.148 nan 8.180 nan 0.000 0.472 84 G N 1.704 110.723 108.800 0.365 0.000 2.660 84 G HA2 0.178 4.139 3.960 0.001 0.000 0.294 84 G HA3 0.178 4.139 3.960 0.001 0.000 0.294 84 G C 0.343 175.439 174.900 0.326 0.000 1.369 84 G CA -0.615 44.737 45.100 0.420 0.000 0.912 84 G HN 0.360 nan 8.290 nan 0.000 0.479 85 N N 0.341 119.261 118.700 0.367 0.000 2.348 85 N HA -0.134 4.606 4.740 0.001 0.000 0.185 85 N C 1.896 177.586 175.510 0.300 0.000 1.019 85 N CA 1.384 54.638 53.050 0.340 0.000 0.880 85 N CB 0.162 38.860 38.487 0.352 0.000 0.965 85 N HN 0.890 nan 8.380 nan 0.000 0.437 86 E N 0.710 121.078 120.200 0.280 0.000 2.472 86 E HA -0.092 4.259 4.350 0.001 0.000 0.200 86 E C 1.065 177.794 176.600 0.214 0.000 1.046 86 E CA 1.090 57.625 56.400 0.224 0.000 0.871 86 E CB -0.395 29.422 29.700 0.194 0.000 0.806 86 E HN 0.315 nan 8.360 nan 0.000 0.533 87 T N -2.439 112.272 114.554 0.261 0.000 3.100 87 T HA 0.037 4.387 4.350 0.001 0.000 0.253 87 T C 0.645 175.509 174.700 0.274 0.000 1.118 87 T CA 0.434 62.711 62.100 0.295 0.000 1.058 87 T CB 0.542 69.626 68.868 0.359 0.000 0.953 87 T HN 0.066 nan 8.240 nan 0.000 0.515 88 T N 0.164 114.841 114.554 0.205 0.000 2.923 88 T HA 0.315 4.666 4.350 0.001 0.000 0.311 88 T C 0.220 175.034 174.700 0.190 0.000 1.183 88 T CA -0.637 61.500 62.100 0.062 0.000 1.020 88 T CB 1.962 70.666 68.868 -0.273 0.000 1.165 88 T HN -0.074 nan 8.240 nan 0.000 0.482 89 E N 2.179 122.521 120.200 0.237 0.000 2.152 89 E HA 0.063 4.414 4.350 0.001 0.000 0.192 89 E C 0.757 177.521 176.600 0.274 0.000 0.983 89 E CA 0.543 57.096 56.400 0.255 0.000 0.818 89 E CB -0.048 29.793 29.700 0.234 0.000 0.758 89 E HN 0.584 nan 8.360 nan 0.000 0.467 90 L N 2.055 123.420 121.223 0.235 0.000 2.483 90 L HA 0.063 4.403 4.340 0.001 0.000 0.276 90 L C 0.848 177.849 176.870 0.218 0.000 1.213 90 L CA 0.338 55.306 54.840 0.214 0.000 0.843 90 L CB 0.154 42.334 42.059 0.201 0.000 1.107 90 L HN -0.135 nan 8.230 nan 0.000 0.487 91 R N 0.905 121.407 120.500 0.005 0.000 2.854 91 R HA 0.714 5.054 4.340 0.001 0.000 0.271 91 R C -0.600 175.142 176.300 -0.929 0.000 0.994 91 R CA -0.594 55.202 56.100 -0.506 0.000 0.945 91 R CB 2.259 32.052 30.300 -0.846 0.000 1.194 91 R HN 0.693 nan 8.270 nan 0.000 0.476 92 T N -1.190 112.681 114.554 -1.139 0.000 2.802 92 T HA 0.191 4.541 4.350 0.001 0.000 0.311 92 T C 0.499 174.901 174.700 -0.496 0.000 1.405 92 T CA -0.540 61.062 62.100 -0.830 0.000 1.016 92 T CB 1.500 69.781 68.868 -0.978 0.000 1.352 92 T HN 0.105 nan 8.240 nan 0.000 0.498 93 V N 1.174 121.008 119.914 -0.133 0.000 2.719 93 V HA 0.233 4.353 4.120 0.001 0.000 0.252 93 V C 0.545 176.627 176.094 -0.020 0.000 1.065 93 V CA 1.550 63.868 62.300 0.029 0.000 1.086 93 V CB -0.188 31.693 31.823 0.097 0.000 0.700 93 V HN 0.824 nan 8.190 nan 0.000 0.467 94 D N -2.647 117.691 120.400 -0.104 0.000 2.688 94 D HA 0.104 4.744 4.640 0.001 0.000 0.210 94 D C -0.403 175.881 176.300 -0.026 0.000 1.333 94 D CA -0.542 53.476 54.000 0.029 0.000 0.920 94 D CB 0.770 41.645 40.800 0.124 0.000 1.554 94 D HN 0.127 nan 8.370 nan 0.000 0.579 95 W N 2.345 123.679 121.300 0.056 0.000 2.825 95 W HA 0.073 4.733 4.660 0.000 0.000 0.243 95 W C 1.353 177.718 176.519 -0.258 0.000 1.293 95 W CA -0.137 57.132 57.345 -0.127 0.000 1.403 95 W CB 0.099 29.407 29.460 -0.253 0.000 1.134 95 W HN 0.370 nan 8.180 nan 0.000 0.666 96 F N 0.042 120.068 119.950 0.127 0.000 2.693 96 F HA 0.166 4.694 4.527 0.001 0.000 0.303 96 F C 2.175 177.937 175.800 -0.064 0.000 1.097 96 F CA 0.812 58.794 58.000 -0.031 0.000 1.330 96 F CB -0.991 37.893 39.000 -0.194 0.000 1.067 96 F HN -0.166 nan 8.300 nan 0.000 0.565 97 K N -0.000 120.476 120.400 0.128 0.000 2.148 97 K HA -0.129 4.191 4.320 0.001 0.000 0.204 97 K C 0.902 177.540 176.600 0.064 0.000 1.050 97 K CA 0.972 57.292 56.287 0.054 0.000 0.942 97 K CB -1.313 31.204 32.500 0.029 0.000 0.724 97 K HN 0.536 nan 8.250 nan 0.000 0.446 98 H N 0.596 119.666 119.070 0.000 0.000 3.058 98 H HA 0.078 4.635 4.556 0.001 0.000 0.347 98 H C -0.638 174.711 175.328 0.036 0.000 1.087 98 H CA 0.224 56.282 56.048 0.017 0.000 1.375 98 H CB 0.424 30.200 29.762 0.023 0.000 1.312 98 H HN 0.202 nan 8.280 nan 0.000 0.607 99 R N 3.172 123.407 120.500 -0.441 0.000 2.508 99 R HA 0.041 4.382 4.340 0.001 0.000 0.283 99 R C -1.458 174.697 176.300 -0.242 0.000 1.120 99 R CA -0.829 55.127 56.100 -0.240 0.000 0.958 99 R CB 1.269 31.497 30.300 -0.119 0.000 1.215 99 R HN 0.745 nan 8.270 nan 0.000 0.427 100 D N 4.210 124.528 120.400 -0.138 0.000 2.346 100 D HA 0.143 4.784 4.640 0.001 0.000 0.260 100 D C -1.479 174.839 176.300 0.031 0.000 1.252 100 D CA -1.926 52.040 54.000 -0.057 0.000 0.895 100 D CB 1.393 42.120 40.800 -0.122 0.000 1.097 100 D HN 0.103 nan 8.370 nan 0.000 0.489 101 P HA -0.122 nan 4.420 nan 0.000 0.217 101 P C 1.217 178.505 177.300 -0.020 0.000 1.148 101 P CA 1.017 64.219 63.100 0.169 0.000 0.828 101 P CB 0.185 31.979 31.700 0.157 0.000 0.783 102 L N -1.823 119.371 121.223 -0.049 0.000 2.599 102 L HA 0.127 4.467 4.340 0.001 0.000 0.230 102 L C 0.513 177.254 176.870 -0.214 0.000 1.141 102 L CA 0.047 54.827 54.840 -0.100 0.000 0.877 102 L CB -0.631 41.415 42.059 -0.021 0.000 1.009 102 L HN -0.073 nan 8.230 nan 0.000 0.447 103 R N 0.765 121.016 120.500 -0.416 0.000 3.322 103 R HA -0.200 4.140 4.340 0.001 0.000 0.253 103 R C -0.392 175.596 176.300 -0.520 0.000 0.987 103 R CA 0.318 55.872 56.100 -0.909 0.000 0.666 103 R CB -1.802 28.233 30.300 -0.442 0.000 1.072 103 R HN 0.374 nan 8.270 nan 0.000 0.447 104 R N 1.614 121.940 120.500 -0.290 0.000 2.216 104 R HA 0.243 4.583 4.340 0.001 0.000 0.332 104 R C 0.543 177.122 176.300 0.464 0.000 1.056 104 R CA -0.375 55.782 56.100 0.094 0.000 0.901 104 R CB 0.512 30.894 30.300 0.137 0.000 1.039 104 R HN 0.293 nan 8.270 nan 0.000 0.456 105 W N 2.026 123.532 121.300 0.342 0.000 2.767 105 W HA 0.282 4.942 4.660 0.000 0.000 0.375 105 W C 1.187 177.948 176.519 0.404 0.000 1.461 105 W CA -0.913 56.669 57.345 0.395 0.000 1.415 105 W CB -0.388 29.260 29.460 0.312 0.000 1.581 105 W HN 0.499 nan 8.180 nan 0.000 0.672 106 H N 0.786 120.144 119.070 0.480 0.000 2.319 106 H HA -0.178 4.379 4.556 0.001 0.000 0.297 106 H C 2.069 177.336 175.328 -0.103 0.000 1.097 106 H CA 3.128 59.332 56.048 0.259 0.000 1.285 106 H CB -0.384 29.526 29.762 0.248 0.000 1.368 106 H HN 0.517 nan 8.280 nan 0.000 0.495 107 A N 1.386 124.005 122.820 -0.335 0.000 1.851 107 A HA -0.136 4.184 4.320 0.001 0.000 0.216 107 A C -0.036 177.217 177.584 -0.551 0.000 1.195 107 A CA 1.893 53.603 52.037 -0.546 0.000 0.622 107 A CB -1.552 16.842 19.000 -1.010 0.000 0.831 107 A HN 0.423 nan 8.150 nan 0.000 0.444 108 P HA -0.193 nan 4.420 nan 0.000 0.215 108 P C 1.497 178.604 177.300 -0.323 0.000 1.157 108 P CA 1.393 64.225 63.100 -0.447 0.000 0.868 108 P CB -0.237 31.207 31.700 -0.426 0.000 0.788 109 Y N 1.307 121.315 120.300 -0.487 0.000 2.053 109 Y HA -0.253 4.297 4.550 0.001 0.000 0.277 109 Y C 2.061 177.664 175.900 -0.495 0.000 1.159 109 Y CA 2.003 59.749 58.100 -0.590 0.000 1.125 109 Y CB -1.203 36.614 38.460 -1.070 0.000 0.969 109 Y HN -0.164 nan 8.280 nan 0.000 0.492 110 V N -1.064 118.524 119.914 -0.544 0.000 2.970 110 V HA -0.122 3.998 4.120 0.001 0.000 0.260 110 V C 2.206 178.121 176.094 -0.298 0.000 1.100 110 V CA 1.933 63.956 62.300 -0.462 0.000 1.122 110 V CB -0.791 30.856 31.823 -0.294 0.000 0.721 110 V HN 0.390 nan 8.190 nan 0.000 0.483 111 K N 0.718 120.958 120.400 -0.266 0.000 1.984 111 K HA -0.199 4.121 4.320 0.001 0.000 0.209 111 K C 1.900 178.402 176.600 -0.163 0.000 1.046 111 K CA 2.152 58.335 56.287 -0.174 0.000 0.934 111 K CB -0.317 32.081 32.500 -0.169 0.000 0.717 111 K HN 0.472 nan 8.250 nan 0.000 0.438 112 D N 0.477 120.751 120.400 -0.210 0.000 2.123 112 D HA -0.170 4.470 4.640 0.001 0.000 0.196 112 D C 1.750 177.946 176.300 -0.173 0.000 0.992 112 D CA 1.262 55.157 54.000 -0.174 0.000 0.833 112 D CB 0.022 40.711 40.800 -0.186 0.000 0.954 112 D HN 0.232 nan 8.370 nan 0.000 0.455 113 K N 0.103 120.325 120.400 -0.296 0.000 2.155 113 K HA 0.035 4.355 4.320 0.001 0.000 0.203 113 K C 1.914 178.469 176.600 -0.075 0.000 1.052 113 K CA 0.873 57.010 56.287 -0.251 0.000 0.948 113 K CB 0.046 32.251 32.500 -0.492 0.000 0.728 113 K HN 0.061 nan 8.250 nan 0.000 0.448 114 A N 1.381 124.162 122.820 -0.065 0.000 1.930 114 A HA -0.157 4.163 4.320 0.001 0.000 0.217 114 A C 1.749 179.406 177.584 0.121 0.000 1.175 114 A CA 1.446 53.522 52.037 0.065 0.000 0.627 114 A CB -0.352 18.663 19.000 0.025 0.000 0.815 114 A HN 0.431 nan 8.150 nan 0.000 0.443 115 E N -0.076 120.156 120.200 0.053 0.000 2.077 115 E HA -0.203 4.147 4.350 0.001 0.000 0.193 115 E C 1.956 178.640 176.600 0.140 0.000 0.989 115 E CA 1.389 57.834 56.400 0.075 0.000 0.800 115 E CB -0.209 29.505 29.700 0.024 0.000 0.746 115 E HN 0.756 nan 8.360 nan 0.000 0.452 116 E N 0.462 120.732 120.200 0.116 0.000 2.077 116 E HA -0.183 4.167 4.350 0.001 0.000 0.193 116 E C 1.793 178.597 176.600 0.340 0.000 0.989 116 E CA 0.774 57.270 56.400 0.160 0.000 0.800 116 E CB -0.284 29.468 29.700 0.087 0.000 0.746 116 E HN 0.438 nan 8.360 nan 0.000 0.452 117 W N 2.020 123.359 121.300 0.066 0.000 2.335 117 W HA -0.216 4.445 4.660 0.001 0.000 0.311 117 W C 2.020 178.604 176.519 0.109 0.000 1.213 117 W CA 0.717 58.111 57.345 0.082 0.000 1.274 117 W CB 0.099 29.578 29.460 0.033 0.000 1.148 117 W HN -0.026 nan 8.180 nan 0.000 0.498 118 R N -0.462 120.100 120.500 0.104 0.000 2.081 118 R HA -0.225 4.116 4.340 0.001 0.000 0.235 118 R C 2.040 178.335 176.300 -0.010 0.000 1.131 118 R CA 1.743 57.795 56.100 -0.080 0.000 0.960 118 R CB -1.571 28.727 30.300 -0.004 0.000 0.856 118 R HN 0.374 nan 8.270 nan 0.000 0.436 119 Y N 1.889 122.199 120.300 0.017 0.000 2.145 119 Y HA -0.245 4.305 4.550 0.001 0.000 0.286 119 Y C 2.436 178.387 175.900 0.085 0.000 1.145 119 Y CA 2.083 60.214 58.100 0.052 0.000 1.148 119 Y CB -0.311 38.209 38.460 0.100 0.000 0.981 119 Y HN -0.014 nan 8.280 nan 0.000 0.507 120 T N -0.154 114.649 114.554 0.416 0.000 2.699 120 T HA -0.246 4.105 4.350 0.001 0.000 0.268 120 T C 1.394 176.147 174.700 0.088 0.000 1.036 120 T CA 1.763 64.111 62.100 0.414 0.000 1.147 120 T CB -0.502 68.712 68.868 0.577 0.000 0.862 120 T HN 0.443 nan 8.240 nan 0.000 0.446 121 D N 0.344 120.652 120.400 -0.152 0.000 2.097 121 D HA -0.061 4.579 4.640 0.001 0.000 0.195 121 D C 2.388 178.559 176.300 -0.215 0.000 0.989 121 D CA 1.148 54.973 54.000 -0.291 0.000 0.827 121 D CB -0.059 40.465 40.800 -0.461 0.000 0.966 121 D HN 0.170 nan 8.370 nan 0.000 0.456 122 R N -1.085 119.288 120.500 -0.212 0.000 2.070 122 R HA -0.082 4.258 4.340 0.001 0.000 0.232 122 R C 2.258 178.402 176.300 -0.260 0.000 1.138 122 R CA 1.504 57.465 56.100 -0.232 0.000 0.936 122 R CB -0.768 29.364 30.300 -0.280 0.000 0.839 122 R HN 0.246 nan 8.270 nan 0.000 0.429 123 F N 1.246 120.910 119.950 -0.476 0.000 2.043 123 F HA -0.285 4.242 4.527 0.001 0.000 0.297 123 F C 1.677 177.246 175.800 -0.386 0.000 1.118 123 F CA 1.805 59.484 58.000 -0.534 0.000 1.202 123 F CB -0.553 37.913 39.000 -0.889 0.000 0.965 123 F HN -0.014 nan 8.300 nan 0.000 0.482 124 L N -0.099 120.769 121.223 -0.591 0.000 2.081 124 L HA -0.277 4.064 4.340 0.001 0.000 0.212 124 L C 2.608 179.271 176.870 -0.345 0.000 1.080 124 L CA 1.713 56.101 54.840 -0.754 0.000 0.754 124 L CB -0.934 40.670 42.059 -0.758 0.000 0.893 124 L HN 0.367 nan 8.230 nan 0.000 0.433 125 Q N -0.349 119.319 119.800 -0.220 0.000 1.990 125 Q HA -0.143 4.197 4.340 0.001 0.000 0.200 125 Q C 2.351 178.305 176.000 -0.078 0.000 0.980 125 Q CA 1.542 57.301 55.803 -0.075 0.000 0.832 125 Q CB -0.455 28.228 28.738 -0.093 0.000 0.897 125 Q HN 0.597 nan 8.270 nan 0.000 0.427 126 G N 0.057 108.757 108.800 -0.166 0.000 2.442 126 G HA2 -0.318 3.642 3.960 0.001 0.000 0.219 126 G HA3 -0.318 3.642 3.960 0.001 0.000 0.219 126 G C 1.212 176.025 174.900 -0.145 0.000 1.141 126 G CA 0.877 45.885 45.100 -0.153 0.000 0.763 126 G HN 0.425 nan 8.290 nan 0.000 0.554 127 Y N 2.540 122.605 120.300 -0.390 0.000 2.207 127 Y HA -0.239 4.311 4.550 0.001 0.000 0.287 127 Y C 3.027 178.864 175.900 -0.105 0.000 1.156 127 Y CA 2.146 60.041 58.100 -0.342 0.000 1.182 127 Y CB 0.039 38.134 38.460 -0.608 0.000 0.979 127 Y HN 0.329 nan 8.280 nan 0.000 0.521 128 S N -0.528 115.275 115.700 0.172 0.000 2.439 128 S HA 0.094 4.565 4.470 0.001 0.000 0.224 128 S C 2.098 176.682 174.600 -0.027 0.000 1.029 128 S CA 0.306 58.568 58.200 0.103 0.000 0.946 128 S CB -0.601 62.725 63.200 0.209 0.000 0.797 128 S HN 0.435 nan 8.310 nan 0.000 0.504 129 A N 1.464 124.265 122.820 -0.032 0.000 2.066 129 A HA 0.052 4.372 4.320 0.001 0.000 0.218 129 A C 1.713 179.248 177.584 -0.081 0.000 1.157 129 A CA 1.478 53.484 52.037 -0.052 0.000 0.670 129 A CB -0.610 18.361 19.000 -0.049 0.000 0.804 129 A HN 0.497 nan 8.150 nan 0.000 0.453 130 D N -1.041 119.288 120.400 -0.118 0.000 2.342 130 D HA 0.286 4.927 4.640 0.001 0.000 0.221 130 D C 1.081 177.276 176.300 -0.175 0.000 1.101 130 D CA 0.647 54.566 54.000 -0.135 0.000 0.837 130 D CB -0.399 40.314 40.800 -0.144 0.000 0.938 130 D HN 0.385 nan 8.370 nan 0.000 0.508 131 G N 1.611 110.304 108.800 -0.179 0.000 2.424 131 G HA2 -0.367 3.594 3.960 0.001 0.000 0.294 131 G HA3 -0.367 3.594 3.960 0.001 0.000 0.294 131 G C 0.818 175.555 174.900 -0.271 0.000 0.939 131 G CA 0.576 45.560 45.100 -0.194 0.000 1.143 131 G HN 0.462 nan 8.290 nan 0.000 0.507 132 Q N -1.024 118.481 119.800 -0.492 0.000 2.424 132 Q HA 0.143 4.484 4.340 0.001 0.000 0.204 132 Q C 2.556 178.261 176.000 -0.493 0.000 0.933 132 Q CA 0.408 55.894 55.803 -0.529 0.000 0.929 132 Q CB 0.112 28.438 28.738 -0.687 0.000 1.037 132 Q HN 0.686 nan 8.270 nan 0.000 0.511 133 I N 1.154 121.432 120.570 -0.486 0.000 2.361 133 I HA -0.255 3.916 4.170 0.001 0.000 0.251 133 I C 1.843 177.941 176.117 -0.032 0.000 1.133 133 I CA 1.326 62.572 61.300 -0.090 0.000 1.413 133 I CB -0.061 37.959 38.000 0.034 0.000 1.073 133 I HN 0.018 nan 8.210 nan 0.000 0.424 134 R N 0.789 121.240 120.500 -0.082 0.000 2.134 134 R HA -0.226 4.114 4.340 0.001 0.000 0.248 134 R C 2.210 178.501 176.300 -0.015 0.000 1.143 134 R CA 1.821 57.895 56.100 -0.044 0.000 0.957 134 R CB -0.959 29.303 30.300 -0.062 0.000 0.867 134 R HN 0.516 nan 8.270 nan 0.000 0.441 135 A N 0.817 123.624 122.820 -0.023 0.000 2.172 135 A HA -0.055 4.265 4.320 0.001 0.000 0.216 135 A C 1.225 178.832 177.584 0.038 0.000 1.154 135 A CA 0.331 52.367 52.037 -0.003 0.000 0.701 135 A CB -0.312 18.677 19.000 -0.018 0.000 0.789 135 A HN 0.263 nan 8.150 nan 0.000 0.465 136 M N 0.920 120.568 119.600 0.080 0.000 2.233 136 M HA 0.100 4.580 4.480 0.001 0.000 0.350 136 M C -0.060 176.330 176.300 0.150 0.000 1.176 136 M CA -0.293 55.091 55.300 0.141 0.000 1.150 136 M CB 0.386 33.109 32.600 0.206 0.000 1.530 136 M HN 0.341 nan 8.290 nan 0.000 0.459 137 N N 4.991 123.817 118.700 0.209 0.000 2.442 137 N HA 0.143 4.883 4.740 0.001 0.000 0.265 137 N C -2.247 173.425 175.510 0.270 0.000 1.138 137 N CA -1.326 51.870 53.050 0.242 0.000 0.956 137 N CB 1.301 39.999 38.487 0.351 0.000 1.067 137 N HN 0.396 nan 8.380 nan 0.000 0.474 138 P HA -0.105 nan 4.420 nan 0.000 0.216 138 P C 0.964 178.399 177.300 0.225 0.000 1.150 138 P CA 1.614 64.824 63.100 0.183 0.000 0.843 138 P CB 0.268 32.053 31.700 0.142 0.000 0.787 139 T N -1.525 113.183 114.554 0.256 0.000 2.701 139 T HA -0.182 4.169 4.350 0.001 0.000 0.263 139 T C 1.466 176.375 174.700 0.349 0.000 1.040 139 T CA 0.918 63.189 62.100 0.285 0.000 1.147 139 T CB -1.044 67.995 68.868 0.285 0.000 0.865 139 T HN 0.274 nan 8.240 nan 0.000 0.426 140 W N 3.289 124.630 121.300 0.069 0.000 2.332 140 W HA -0.179 4.481 4.660 0.000 0.000 0.321 140 W C 2.404 179.020 176.519 0.163 0.000 1.219 140 W CA 1.517 58.812 57.345 -0.084 0.000 1.277 140 W CB -0.530 28.669 29.460 -0.436 0.000 1.161 140 W HN 0.151 nan 8.180 nan 0.000 0.476 141 R N 0.790 121.467 120.500 0.296 0.000 2.171 141 R HA -0.235 4.105 4.340 0.001 0.000 0.226 141 R C 1.853 178.252 176.300 0.165 0.000 1.113 141 R CA 2.652 58.846 56.100 0.158 0.000 0.887 141 R CB -1.192 29.192 30.300 0.139 0.000 0.830 141 R HN 0.074 nan 8.270 nan 0.000 0.432 142 D N -0.677 119.860 120.400 0.228 0.000 2.311 142 D HA -0.157 4.484 4.640 0.001 0.000 0.212 142 D C 1.491 177.950 176.300 0.265 0.000 0.972 142 D CA 1.196 55.397 54.000 0.334 0.000 0.887 142 D CB 0.133 41.101 40.800 0.280 0.000 0.915 142 D HN 0.360 nan 8.370 nan 0.000 0.497 143 E N -0.788 119.554 120.200 0.237 0.000 2.419 143 E HA 0.047 4.398 4.350 0.001 0.000 0.197 143 E C 1.521 178.209 176.600 0.148 0.000 0.920 143 E CA 0.071 56.585 56.400 0.191 0.000 1.085 143 E CB -0.292 29.555 29.700 0.246 0.000 1.084 143 E HN -0.015 nan 8.360 nan 0.000 0.490 144 F N 0.082 120.030 119.950 -0.004 0.000 2.259 144 F HA 0.050 4.577 4.527 0.000 0.000 0.298 144 F C 1.832 177.668 175.800 0.061 0.000 1.088 144 F CA 0.545 58.511 58.000 -0.056 0.000 1.358 144 F CB -0.108 38.474 39.000 -0.698 0.000 1.040 144 F HN 0.125 nan 8.300 nan 0.000 0.505 145 I N -0.069 120.520 120.570 0.030 0.000 2.270 145 I HA -0.161 4.009 4.170 0.001 0.000 0.239 145 I C 2.187 178.508 176.117 0.339 0.000 1.080 145 I CA 1.079 62.506 61.300 0.211 0.000 1.383 145 I CB -1.050 36.994 38.000 0.072 0.000 1.097 145 I HN 0.008 nan 8.210 nan 0.000 0.420 146 N N 0.245 119.140 118.700 0.325 0.000 2.205 146 N HA -0.226 4.515 4.740 0.001 0.000 0.186 146 N C 2.054 177.637 175.510 0.122 0.000 1.015 146 N CA 1.494 54.738 53.050 0.323 0.000 0.862 146 N CB 0.071 38.796 38.487 0.397 0.000 0.986 146 N HN 0.235 nan 8.380 nan 0.000 0.429 147 R N -1.753 118.779 120.500 0.053 0.000 2.102 147 R HA 0.042 4.382 4.340 0.001 0.000 0.208 147 R C 1.376 177.552 176.300 -0.206 0.000 1.131 147 R CA 0.524 56.520 56.100 -0.173 0.000 1.054 147 R CB -0.258 29.798 30.300 -0.407 0.000 0.954 147 R HN 0.261 nan 8.270 nan 0.000 0.465 148 Y N -1.004 119.445 120.300 0.249 0.000 2.448 148 Y HA -0.054 4.496 4.550 0.001 0.000 0.289 148 Y C 2.045 178.324 175.900 0.632 0.000 1.114 148 Y CA 0.709 59.097 58.100 0.480 0.000 1.235 148 Y CB -0.112 38.559 38.460 0.352 0.000 1.045 148 Y HN 0.262 nan 8.280 nan 0.000 0.554 149 W N 0.642 122.121 121.300 0.299 0.000 2.481 149 W HA -0.030 4.631 4.660 0.000 0.000 0.293 149 W C 2.045 178.553 176.519 -0.018 0.000 1.201 149 W CA 1.139 58.347 57.345 -0.228 0.000 1.328 149 W CB -0.368 28.915 29.460 -0.295 0.000 1.112 149 W HN 0.139 nan 8.180 nan 0.000 0.546 150 G N 1.027 109.869 108.800 0.071 0.000 2.440 150 G HA2 -0.309 3.652 3.960 0.001 0.000 0.218 150 G HA3 -0.309 3.652 3.960 0.001 0.000 0.218 150 G C 1.581 176.457 174.900 -0.040 0.000 1.154 150 G CA 1.545 46.609 45.100 -0.060 0.000 0.767 150 G HN 0.348 nan 8.290 nan 0.000 0.552 151 A N -0.145 122.709 122.820 0.056 0.000 2.121 151 A HA 0.160 4.480 4.320 0.001 0.000 0.218 151 A C 2.027 179.515 177.584 -0.160 0.000 1.154 151 A CA 1.155 53.230 52.037 0.062 0.000 0.679 151 A CB -0.437 18.669 19.000 0.176 0.000 0.795 151 A HN 0.381 nan 8.150 nan 0.000 0.458 152 F N 0.895 120.583 119.950 -0.436 0.000 2.407 152 F HA -0.042 4.485 4.527 0.000 0.000 0.299 152 F C 1.697 177.086 175.800 -0.684 0.000 1.097 152 F CA 0.959 58.580 58.000 -0.633 0.000 1.422 152 F CB -0.212 38.413 39.000 -0.624 0.000 1.067 152 F HN 0.273 nan 8.300 nan 0.000 0.539 153 L N -1.491 119.331 121.223 -0.669 0.000 2.265 153 L HA -0.079 4.261 4.340 0.001 0.000 0.215 153 L C 1.552 177.881 176.870 -0.901 0.000 1.117 153 L CA 1.764 56.131 54.840 -0.789 0.000 0.782 153 L CB -1.754 39.874 42.059 -0.718 0.000 0.914 153 L HN -0.002 nan 8.230 nan 0.000 0.441 154 F N 0.242 119.597 119.950 -0.990 0.000 2.367 154 F HA 0.008 4.535 4.527 0.001 0.000 0.298 154 F C 2.561 177.601 175.800 -1.267 0.000 1.094 154 F CA 1.154 58.459 58.000 -1.159 0.000 1.409 154 F CB -0.869 37.056 39.000 -1.791 0.000 1.064 154 F HN 0.322 nan 8.300 nan 0.000 0.528 155 N N 0.831 118.692 118.700 -1.397 0.000 2.058 155 N HA -0.186 4.554 4.740 0.001 0.000 0.191 155 N C 1.728 176.923 175.510 -0.525 0.000 1.037 155 N CA 1.593 54.156 53.050 -0.813 0.000 0.848 155 N CB -0.011 38.096 38.487 -0.633 0.000 1.021 155 N HN 0.169 nan 8.380 nan 0.000 0.422 156 E N 0.258 120.001 120.200 -0.763 0.000 2.085 156 E HA -0.209 4.142 4.350 0.001 0.000 0.194 156 E C 1.816 178.237 176.600 -0.298 0.000 0.994 156 E CA 0.833 56.933 56.400 -0.501 0.000 0.801 156 E CB -0.825 28.529 29.700 -0.577 0.000 0.743 156 E HN 0.551 nan 8.360 nan 0.000 0.453 157 Y N 1.419 121.442 120.300 -0.462 0.000 2.207 157 Y HA -0.149 4.401 4.550 0.000 0.000 0.287 157 Y C 2.331 178.100 175.900 -0.220 0.000 1.156 157 Y CA 1.893 59.797 58.100 -0.327 0.000 1.182 157 Y CB -0.577 37.614 38.460 -0.449 0.000 0.979 157 Y HN 0.037 nan 8.280 nan 0.000 0.521 158 G N 0.052 108.720 108.800 -0.220 0.000 2.408 158 G HA2 -0.199 3.761 3.960 0.001 0.000 0.217 158 G HA3 -0.199 3.761 3.960 0.001 0.000 0.217 158 G C 1.656 176.358 174.900 -0.331 0.000 1.150 158 G CA 1.007 45.964 45.100 -0.238 0.000 0.776 158 G HN 0.449 nan 8.290 nan 0.000 0.542 159 L N -0.426 120.684 121.223 -0.189 0.000 2.141 159 L HA 0.031 4.372 4.340 0.001 0.000 0.209 159 L C 2.545 179.377 176.870 -0.062 0.000 1.094 159 L CA 0.827 55.596 54.840 -0.119 0.000 0.763 159 L CB -0.428 41.621 42.059 -0.015 0.000 0.908 159 L HN 0.295 nan 8.230 nan 0.000 0.437 160 F N 1.555 121.317 119.950 -0.314 0.000 2.051 160 F HA -0.227 4.301 4.527 0.001 0.000 0.296 160 F C 2.043 177.592 175.800 -0.417 0.000 1.122 160 F CA 1.972 59.755 58.000 -0.362 0.000 1.201 160 F CB -0.727 37.982 39.000 -0.484 0.000 0.978 160 F HN 0.036 nan 8.300 nan 0.000 0.472 161 N N 0.243 118.136 118.700 -1.346 0.000 2.348 161 N HA -0.131 4.610 4.740 0.001 0.000 0.185 161 N C 1.813 176.556 175.510 -1.278 0.000 1.019 161 N CA 0.899 52.915 53.050 -1.724 0.000 0.880 161 N CB -0.328 36.695 38.487 -2.440 0.000 0.965 161 N HN 0.465 nan 8.380 nan 0.000 0.437 162 A N -0.157 122.169 122.820 -0.823 0.000 2.121 162 A HA -0.119 4.202 4.320 0.001 0.000 0.218 162 A C 1.248 178.629 177.584 -0.338 0.000 1.154 162 A CA 1.173 52.952 52.037 -0.431 0.000 0.679 162 A CB -0.483 18.324 19.000 -0.321 0.000 0.795 162 A HN 0.354 nan 8.150 nan 0.000 0.458 163 H N -0.048 118.787 119.070 -0.391 0.000 2.512 163 H HA -0.021 4.536 4.556 0.001 0.000 0.279 163 H C 2.517 177.697 175.328 -0.247 0.000 0.999 163 H CA 1.013 56.925 56.048 -0.227 0.000 1.283 163 H CB -0.031 29.640 29.762 -0.151 0.000 1.421 163 H HN 0.665 nan 8.280 nan 0.000 0.554 164 S N 0.637 116.182 115.700 -0.258 0.000 2.401 164 S HA -0.428 4.042 4.470 0.001 0.000 0.236 164 S C 2.124 176.654 174.600 -0.116 0.000 1.058 164 S CA 1.970 60.042 58.200 -0.212 0.000 1.151 164 S CB -0.549 62.515 63.200 -0.225 0.000 1.049 164 S HN 0.630 nan 8.310 nan 0.000 0.432 165 Q N 1.590 121.333 119.800 -0.095 0.000 2.096 165 Q HA -0.054 4.286 4.340 0.001 0.000 0.204 165 Q C 2.326 178.290 176.000 -0.060 0.000 0.982 165 Q CA 1.624 57.390 55.803 -0.061 0.000 0.850 165 Q CB -1.006 27.696 28.738 -0.060 0.000 0.901 165 Q HN 0.739 nan 8.270 nan 0.000 0.422 166 G N 0.102 108.876 108.800 -0.043 0.000 2.432 166 G HA2 -0.228 3.732 3.960 0.001 0.000 0.219 166 G HA3 -0.228 3.732 3.960 0.001 0.000 0.219 166 G C 1.407 176.177 174.900 -0.218 0.000 1.135 166 G CA 0.733 45.794 45.100 -0.064 0.000 0.767 166 G HN 0.493 nan 8.290 nan 0.000 0.550 167 A N 0.371 123.102 122.820 -0.148 0.000 2.067 167 A HA 0.063 4.383 4.320 0.001 0.000 0.219 167 A C 2.297 179.789 177.584 -0.152 0.000 1.158 167 A CA 2.024 53.961 52.037 -0.165 0.000 0.661 167 A CB -0.231 18.701 19.000 -0.114 0.000 0.801 167 A HN 0.338 nan 8.150 nan 0.000 0.452 168 R N -0.240 120.187 120.500 -0.122 0.000 2.123 168 R HA 0.084 4.424 4.340 0.001 0.000 0.209 168 R C 1.247 177.541 176.300 -0.010 0.000 1.078 168 R CA 1.344 57.417 56.100 -0.045 0.000 1.028 168 R CB -0.205 30.076 30.300 -0.031 0.000 0.939 168 R HN 0.337 nan 8.270 nan 0.000 0.463 169 E N 0.936 121.009 120.200 -0.212 0.000 2.447 169 E HA 0.235 4.586 4.350 0.001 0.000 0.195 169 E C 0.144 176.044 176.600 -1.166 0.000 1.028 169 E CA 0.519 56.685 56.400 -0.390 0.000 0.876 169 E CB 0.004 29.542 29.700 -0.269 0.000 0.885 169 E HN 0.349 nan 8.360 nan 0.000 0.500 170 A N 1.317 123.337 122.820 -1.333 0.000 2.587 170 A HA -0.031 4.290 4.320 0.001 0.000 0.233 170 A C 0.954 177.610 177.584 -1.548 0.000 1.049 170 A CA 0.373 51.315 52.037 -1.825 0.000 0.754 170 A CB 0.043 18.400 19.000 -1.070 0.000 0.977 170 A HN 0.254 nan 8.150 nan 0.000 0.509 171 L N 1.790 122.103 121.223 -1.517 0.000 2.667 171 L HA 0.175 4.515 4.340 0.001 0.000 0.232 171 L C 0.665 176.917 176.870 -1.030 0.000 1.138 171 L CA 0.587 54.708 54.840 -1.199 0.000 0.921 171 L CB -0.611 40.700 42.059 -1.246 0.000 1.180 171 L HN 0.838 nan 8.230 nan 0.000 0.487 172 S N -3.281 111.842 115.700 -0.962 0.000 2.565 172 S HA 0.236 4.706 4.470 0.001 0.000 0.269 172 S C -0.074 174.134 174.600 -0.654 0.000 1.153 172 S CA -0.688 56.941 58.200 -0.953 0.000 0.835 172 S CB 1.671 64.293 63.200 -0.963 0.000 1.122 172 S HN 0.146 nan 8.310 nan 0.000 0.462 173 D N 1.754 121.882 120.400 -0.453 0.000 2.097 173 D HA -0.157 4.484 4.640 0.001 0.000 0.195 173 D C 2.178 178.312 176.300 -0.276 0.000 0.989 173 D CA 1.629 55.448 54.000 -0.301 0.000 0.827 173 D CB -1.006 39.708 40.800 -0.143 0.000 0.966 173 D HN 0.606 nan 8.370 nan 0.000 0.456 174 V N 0.001 119.788 119.914 -0.212 0.000 2.324 174 V HA -0.287 3.833 4.120 0.001 0.000 0.250 174 V C 2.436 178.526 176.094 -0.007 0.000 1.060 174 V CA 2.507 64.746 62.300 -0.102 0.000 1.042 174 V CB -1.956 29.837 31.823 -0.051 0.000 0.650 174 V HN 0.481 nan 8.190 nan 0.000 0.450 175 T N -1.686 112.806 114.554 -0.103 0.000 2.942 175 T HA -0.116 4.234 4.350 0.001 0.000 0.265 175 T C 2.042 176.507 174.700 -0.391 0.000 1.062 175 T CA 1.247 63.237 62.100 -0.185 0.000 1.139 175 T CB -0.403 68.350 68.868 -0.191 0.000 0.883 175 T HN 0.561 nan 8.240 nan 0.000 0.468 176 R N 0.760 120.994 120.500 -0.444 0.000 2.066 176 R HA -0.013 4.328 4.340 0.001 0.000 0.232 176 R C 2.297 178.292 176.300 -0.508 0.000 1.131 176 R CA 1.335 57.150 56.100 -0.475 0.000 0.955 176 R CB -0.605 29.421 30.300 -0.457 0.000 0.851 176 R HN 0.329 nan 8.270 nan 0.000 0.432 177 V N 0.531 120.138 119.914 -0.512 0.000 2.295 177 V HA -0.240 3.880 4.120 0.001 0.000 0.246 177 V C 2.329 177.841 176.094 -0.971 0.000 1.049 177 V CA 2.126 63.967 62.300 -0.766 0.000 1.024 177 V CB -0.470 31.016 31.823 -0.562 0.000 0.648 177 V HN 0.375 nan 8.190 nan 0.000 0.447 178 S N -0.163 115.139 115.700 -0.662 0.000 2.353 178 S HA -0.175 4.295 4.470 0.001 0.000 0.222 178 S C 1.943 175.707 174.600 -1.393 0.000 1.035 178 S CA 1.703 59.419 58.200 -0.808 0.000 1.025 178 S CB -0.431 62.456 63.200 -0.521 0.000 0.902 178 S HN 0.436 nan 8.310 nan 0.000 0.440 179 L N 0.889 121.410 121.223 -1.169 0.000 2.042 179 L HA -0.210 4.131 4.340 0.001 0.000 0.210 179 L C 2.757 179.441 176.870 -0.309 0.000 1.076 179 L CA 1.358 55.758 54.840 -0.733 0.000 0.749 179 L CB -0.688 41.155 42.059 -0.360 0.000 0.893 179 L HN 0.360 nan 8.230 nan 0.000 0.432 180 A N -0.262 122.323 122.820 -0.391 0.000 1.908 180 A HA -0.232 4.089 4.320 0.001 0.000 0.218 180 A C 2.123 179.686 177.584 -0.035 0.000 1.181 180 A CA 1.543 53.443 52.037 -0.228 0.000 0.627 180 A CB -0.917 17.862 19.000 -0.368 0.000 0.818 180 A HN 0.412 nan 8.150 nan 0.000 0.445 181 F N -1.914 117.813 119.950 -0.372 0.000 2.234 181 F HA -0.218 4.309 4.527 0.001 0.000 0.299 181 F C 2.340 178.131 175.800 -0.014 0.000 1.087 181 F CA 0.119 57.885 58.000 -0.389 0.000 1.340 181 F CB -0.249 38.352 39.000 -0.665 0.000 1.031 181 F HN 0.348 nan 8.300 nan 0.000 0.500 182 W N 0.731 122.073 121.300 0.071 0.000 2.379 182 W HA -0.023 4.637 4.660 0.001 0.000 0.307 182 W C 2.558 179.000 176.519 -0.129 0.000 1.200 182 W CA 1.048 58.384 57.345 -0.015 0.000 1.297 182 W CB -1.776 27.671 29.460 -0.022 0.000 1.140 182 W HN -0.036 nan 8.180 nan 0.000 0.507 183 G N -0.427 108.282 108.800 -0.152 0.000 2.418 183 G HA2 -0.295 3.665 3.960 0.001 0.000 0.217 183 G HA3 -0.295 3.665 3.960 0.001 0.000 0.217 183 G C 1.476 176.437 174.900 0.102 0.000 1.158 183 G CA 0.699 45.504 45.100 -0.492 0.000 0.771 183 G HN 0.125 nan 8.290 nan 0.000 0.545 184 F N 1.862 121.826 119.950 0.024 0.000 2.216 184 F HA -0.015 4.512 4.527 0.001 0.000 0.300 184 F C 2.081 177.838 175.800 -0.073 0.000 1.085 184 F CA 1.354 59.360 58.000 0.010 0.000 1.326 184 F CB 0.007 39.066 39.000 0.098 0.000 1.027 184 F HN 0.082 nan 8.300 nan 0.000 0.497 185 D N -0.205 120.184 120.400 -0.019 0.000 2.183 185 D HA -0.114 4.526 4.640 0.001 0.000 0.203 185 D C 2.227 178.463 176.300 -0.108 0.000 0.969 185 D CA 0.740 54.629 54.000 -0.185 0.000 0.842 185 D CB -0.077 40.629 40.800 -0.157 0.000 0.957 185 D HN 0.157 nan 8.370 nan 0.000 0.484 186 K N 0.592 120.954 120.400 -0.064 0.000 2.057 186 K HA -0.078 4.242 4.320 0.001 0.000 0.206 186 K C 2.091 178.541 176.600 -0.250 0.000 1.050 186 K CA 0.245 56.491 56.287 -0.069 0.000 0.935 186 K CB -0.461 32.045 32.500 0.010 0.000 0.715 186 K HN 0.202 nan 8.250 nan 0.000 0.439 187 I N 2.042 122.325 120.570 -0.479 0.000 2.493 187 I HA -0.219 3.951 4.170 0.001 0.000 0.254 187 I C 1.806 177.579 176.117 -0.574 0.000 1.160 187 I CA 1.410 62.251 61.300 -0.764 0.000 1.445 187 I CB -0.275 36.870 38.000 -1.425 0.000 1.086 187 I HN 0.075 nan 8.210 nan 0.000 0.433 188 D N 0.478 120.562 120.400 -0.526 0.000 2.097 188 D HA -0.179 4.462 4.640 0.001 0.000 0.197 188 D C 2.163 178.322 176.300 -0.234 0.000 0.984 188 D CA 1.441 55.193 54.000 -0.414 0.000 0.826 188 D CB -0.036 40.553 40.800 -0.352 0.000 0.973 188 D HN 0.265 nan 8.370 nan 0.000 0.460 189 I N 1.424 121.913 120.570 -0.135 0.000 2.118 189 I HA -0.257 3.914 4.170 0.001 0.000 0.241 189 I C 2.618 178.589 176.117 -0.243 0.000 1.070 189 I CA 1.264 62.504 61.300 -0.100 0.000 1.327 189 I CB -1.618 36.355 38.000 -0.045 0.000 1.034 189 I HN 0.004 nan 8.210 nan 0.000 0.405 190 A N 0.246 122.866 122.820 -0.333 0.000 1.908 190 A HA -0.262 4.059 4.320 0.001 0.000 0.218 190 A C 2.243 179.588 177.584 -0.398 0.000 1.181 190 A CA 1.774 53.554 52.037 -0.429 0.000 0.627 190 A CB -0.748 17.996 19.000 -0.427 0.000 0.818 190 A HN 0.576 nan 8.150 nan 0.000 0.445 191 Q N -1.451 118.136 119.800 -0.355 0.000 2.167 191 Q HA -0.090 4.250 4.340 0.001 0.000 0.202 191 Q C 2.060 177.896 176.000 -0.273 0.000 0.970 191 Q CA 1.272 56.882 55.803 -0.320 0.000 0.855 191 Q CB -0.218 28.317 28.738 -0.340 0.000 0.911 191 Q HN 0.538 nan 8.270 nan 0.000 0.438 192 M N -0.009 119.444 119.600 -0.246 0.000 2.200 192 M HA -0.068 4.412 4.480 0.001 0.000 0.265 192 M C 2.094 178.164 176.300 -0.383 0.000 1.066 192 M CA 1.228 56.378 55.300 -0.250 0.000 1.127 192 M CB -0.568 31.999 32.600 -0.055 0.000 1.379 192 M HN 0.246 nan 8.290 nan 0.000 0.420 193 I N -0.009 120.374 120.570 -0.312 0.000 2.226 193 I HA -0.318 3.853 4.170 0.001 0.000 0.245 193 I C 2.560 178.526 176.117 -0.252 0.000 1.100 193 I CA 1.296 62.401 61.300 -0.326 0.000 1.374 193 I CB -0.403 37.237 38.000 -0.600 0.000 1.057 193 I HN 0.295 nan 8.210 nan 0.000 0.413 194 Q N 1.074 120.716 119.800 -0.265 0.000 2.172 194 Q HA -0.180 4.161 4.340 0.001 0.000 0.200 194 Q C 1.973 177.908 176.000 -0.108 0.000 0.964 194 Q CA 1.422 57.117 55.803 -0.181 0.000 0.855 194 Q CB -0.380 28.226 28.738 -0.221 0.000 0.918 194 Q HN 0.423 nan 8.270 nan 0.000 0.444 195 L N 0.633 121.762 121.223 -0.157 0.000 2.131 195 L HA -0.116 4.224 4.340 0.001 0.000 0.210 195 L C 2.103 178.948 176.870 -0.041 0.000 1.092 195 L CA 2.255 57.047 54.840 -0.080 0.000 0.759 195 L CB -0.544 41.458 42.059 -0.095 0.000 0.903 195 L HN 0.447 nan 8.230 nan 0.000 0.435 196 E N -0.588 119.506 120.200 -0.178 0.000 2.028 196 E HA -0.208 4.142 4.350 0.001 0.000 0.190 196 E C 2.275 179.006 176.600 0.218 0.000 0.984 196 E CA 0.805 57.207 56.400 0.004 0.000 0.800 196 E CB -0.142 29.527 29.700 -0.050 0.000 0.758 196 E HN 0.441 nan 8.360 nan 0.000 0.448 197 R N -0.141 120.487 120.500 0.213 0.000 2.170 197 R HA -0.124 4.217 4.340 0.001 0.000 0.242 197 R C 2.328 178.839 176.300 0.351 0.000 1.145 197 R CA 1.040 57.372 56.100 0.386 0.000 0.984 197 R CB -0.332 30.093 30.300 0.209 0.000 0.869 197 R HN 0.291 nan 8.270 nan 0.000 0.455 198 G N 0.308 109.237 108.800 0.215 0.000 2.396 198 G HA2 -0.240 3.720 3.960 0.001 0.000 0.214 198 G HA3 -0.240 3.720 3.960 0.001 0.000 0.214 198 G C 1.128 176.188 174.900 0.266 0.000 1.166 198 G CA -0.040 45.177 45.100 0.195 0.000 0.793 198 G HN 0.206 nan 8.290 nan 0.000 0.533 199 F N 1.546 121.569 119.950 0.122 0.000 2.075 199 F HA 0.042 4.569 4.527 0.000 0.000 0.297 199 F C 2.473 178.340 175.800 0.111 0.000 1.113 199 F CA 1.061 59.128 58.000 0.112 0.000 1.218 199 F CB -0.439 38.628 39.000 0.111 0.000 0.984 199 F HN 0.021 nan 8.300 nan 0.000 0.472 200 L N 0.041 121.317 121.223 0.088 0.000 2.042 200 L HA -0.250 4.090 4.340 0.001 0.000 0.210 200 L C 2.712 179.588 176.870 0.010 0.000 1.076 200 L CA 1.341 56.093 54.840 -0.147 0.000 0.749 200 L CB -1.293 40.494 42.059 -0.453 0.000 0.893 200 L HN 0.235 nan 8.230 nan 0.000 0.432 201 A N -0.527 122.507 122.820 0.356 0.000 2.131 201 A HA -0.200 4.120 4.320 0.001 0.000 0.220 201 A C 2.294 179.948 177.584 0.118 0.000 1.158 201 A CA 1.559 53.803 52.037 0.345 0.000 0.665 201 A CB -0.298 18.861 19.000 0.266 0.000 0.795 201 A HN 0.378 nan 8.150 nan 0.000 0.460 202 K N -0.722 119.686 120.400 0.013 0.000 2.242 202 K HA 0.166 4.486 4.320 0.001 0.000 0.200 202 K C 1.617 178.146 176.600 -0.118 0.000 1.050 202 K CA 1.097 57.358 56.287 -0.043 0.000 0.981 202 K CB 0.002 32.480 32.500 -0.037 0.000 0.795 202 K HN 0.763 nan 8.250 nan 0.000 0.477 203 I N -2.620 117.811 120.570 -0.231 0.000 3.854 203 I HA 0.120 4.290 4.170 0.001 0.000 0.312 203 I C 0.134 176.184 176.117 -0.113 0.000 1.273 203 I CA -0.076 61.094 61.300 -0.217 0.000 1.298 203 I CB 0.702 38.483 38.000 -0.366 0.000 1.071 203 I HN -0.324 nan 8.210 nan 0.000 0.428 204 V N 3.620 123.489 119.914 -0.075 0.000 2.326 204 V HA 0.321 4.441 4.120 0.001 0.000 0.281 204 V C -1.340 174.792 176.094 0.063 0.000 1.015 204 V CA -1.172 61.118 62.300 -0.016 0.000 0.823 204 V CB 1.042 32.826 31.823 -0.065 0.000 1.009 204 V HN -0.013 nan 8.190 nan 0.000 0.436 205 P HA -0.250 nan 4.420 nan 0.000 0.214 205 P C 1.475 178.827 177.300 0.087 0.000 0.989 205 P CA 2.172 65.306 63.100 0.057 0.000 1.008 205 P CB 0.121 31.847 31.700 0.044 0.000 0.747 206 G N -2.964 105.899 108.800 0.105 0.000 3.026 206 G HA2 -0.021 3.939 3.960 0.001 0.000 0.208 206 G HA3 -0.021 3.939 3.960 0.001 0.000 0.208 206 G C 0.005 174.997 174.900 0.154 0.000 1.169 206 G CA -0.354 44.810 45.100 0.107 0.000 0.788 206 G HN 0.133 nan 8.290 nan 0.000 0.533 207 F N 1.939 121.903 119.950 0.023 0.000 2.538 207 F HA 0.274 4.801 4.527 0.000 0.000 0.371 207 F C 0.066 175.879 175.800 0.021 0.000 1.087 207 F CA -1.352 56.665 58.000 0.028 0.000 1.250 207 F CB 0.894 39.913 39.000 0.033 0.000 1.110 207 F HN -0.068 nan 8.300 nan 0.000 0.570 208 D N 5.080 125.180 120.400 -0.500 0.000 2.280 208 D HA 0.075 4.716 4.640 0.001 0.000 0.236 208 D C 0.624 176.629 176.300 -0.491 0.000 1.082 208 D CA -0.215 53.572 54.000 -0.354 0.000 0.834 208 D CB 1.134 41.790 40.800 -0.241 0.000 1.100 208 D HN 0.790 nan 8.370 nan 0.000 0.486 209 E N 1.798 121.859 120.200 -0.233 0.000 2.482 209 E HA -0.021 4.329 4.350 0.001 0.000 0.196 209 E C 0.670 177.198 176.600 -0.120 0.000 1.047 209 E CA -0.307 56.008 56.400 -0.142 0.000 0.869 209 E CB 0.213 29.906 29.700 -0.012 0.000 0.836 209 E HN 0.170 nan 8.360 nan 0.000 0.520 210 S N 0.842 116.465 115.700 -0.129 0.000 2.560 210 S HA -0.043 4.427 4.470 0.001 0.000 0.276 210 S C 1.136 175.687 174.600 -0.081 0.000 1.350 210 S CA 0.575 58.721 58.200 -0.090 0.000 1.024 210 S CB 0.941 64.091 63.200 -0.083 0.000 0.864 210 S HN 0.418 nan 8.310 nan 0.000 0.536 211 T N 1.096 115.625 114.554 -0.041 0.000 3.086 211 T HA 0.385 4.735 4.350 0.001 0.000 0.250 211 T C 1.737 176.441 174.700 0.006 0.000 1.074 211 T CA 0.362 62.471 62.100 0.014 0.000 0.988 211 T CB -0.257 68.656 68.868 0.075 0.000 0.988 211 T HN 0.704 nan 8.240 nan 0.000 0.530 212 A N 2.097 124.896 122.820 -0.034 0.000 1.869 212 A HA -0.078 4.242 4.320 0.001 0.000 0.218 212 A C 2.425 179.967 177.584 -0.070 0.000 1.203 212 A CA 2.252 54.260 52.037 -0.049 0.000 0.638 212 A CB -1.360 17.608 19.000 -0.053 0.000 0.831 212 A HN 0.403 nan 8.150 nan 0.000 0.450 213 V N 1.330 121.196 119.914 -0.081 0.000 2.214 213 V HA -0.193 3.927 4.120 0.001 0.000 0.245 213 V C 0.161 176.187 176.094 -0.113 0.000 1.047 213 V CA 2.487 64.730 62.300 -0.096 0.000 0.998 213 V CB -1.983 29.777 31.823 -0.106 0.000 0.633 213 V HN 0.519 nan 8.190 nan 0.000 0.446 214 P HA -0.219 nan 4.420 nan 0.000 0.218 214 P C 1.555 178.707 177.300 -0.247 0.000 1.148 214 P CA 1.763 64.805 63.100 -0.097 0.000 0.822 214 P CB 0.001 31.712 31.700 0.017 0.000 0.784 215 K N 0.132 120.334 120.400 -0.329 0.000 2.097 215 K HA -0.068 4.252 4.320 0.001 0.000 0.205 215 K C 2.207 178.609 176.600 -0.331 0.000 1.050 215 K CA 1.279 57.163 56.287 -0.671 0.000 0.938 215 K CB -0.469 31.835 32.500 -0.326 0.000 0.718 215 K HN -0.041 nan 8.250 nan 0.000 0.442 216 A N 1.073 123.786 122.820 -0.179 0.000 1.898 216 A HA -0.189 4.131 4.320 0.001 0.000 0.216 216 A C 1.968 179.503 177.584 -0.082 0.000 1.181 216 A CA 1.840 53.812 52.037 -0.108 0.000 0.620 216 A CB -0.569 18.382 19.000 -0.082 0.000 0.819 216 A HN 0.461 nan 8.150 nan 0.000 0.442 217 E N -0.518 119.635 120.200 -0.078 0.000 2.085 217 E HA -0.212 4.138 4.350 0.001 0.000 0.194 217 E C 1.847 178.507 176.600 0.100 0.000 0.994 217 E CA 1.570 57.964 56.400 -0.010 0.000 0.801 217 E CB -0.445 29.211 29.700 -0.073 0.000 0.743 217 E HN 0.736 nan 8.360 nan 0.000 0.453 218 W N 1.028 122.231 121.300 -0.162 0.000 2.381 218 W HA -0.155 4.506 4.660 0.001 0.000 0.301 218 W C 1.657 178.110 176.519 -0.110 0.000 1.205 218 W CA 2.547 59.802 57.345 -0.150 0.000 1.285 218 W CB -0.485 28.705 29.460 -0.451 0.000 1.133 218 W HN 0.274 nan 8.180 nan 0.000 0.521 219 T N -1.507 112.974 114.554 -0.121 0.000 2.985 219 T HA -0.067 4.284 4.350 0.001 0.000 0.266 219 T C 1.104 175.721 174.700 -0.139 0.000 1.076 219 T CA 1.447 63.449 62.100 -0.163 0.000 1.135 219 T CB -0.272 68.551 68.868 -0.075 0.000 0.890 219 T HN 0.043 nan 8.240 nan 0.000 0.480 220 N N 0.627 119.272 118.700 -0.092 0.000 2.557 220 N HA 0.305 5.046 4.740 0.001 0.000 0.217 220 N C 1.150 176.637 175.510 -0.038 0.000 1.062 220 N CA 0.417 53.429 53.050 -0.064 0.000 0.863 220 N CB -0.232 38.228 38.487 -0.046 0.000 1.390 220 N HN 0.496 nan 8.380 nan 0.000 0.445 221 G N 0.179 108.978 108.800 -0.003 0.000 2.902 221 G HA2 0.197 4.157 3.960 0.001 0.000 0.240 221 G HA3 0.197 4.157 3.960 0.001 0.000 0.240 221 G C 0.822 175.739 174.900 0.028 0.000 1.244 221 G CA 0.686 45.812 45.100 0.043 0.000 0.862 221 G HN 0.400 nan 8.290 nan 0.000 0.603 222 E N -0.874 119.347 120.200 0.035 0.000 2.431 222 E HA 0.226 4.576 4.350 0.001 0.000 0.200 222 E C 2.375 178.984 176.600 0.015 0.000 0.995 222 E CA 0.746 57.152 56.400 0.010 0.000 0.915 222 E CB -0.012 29.688 29.700 -0.000 0.000 0.930 222 E HN 0.393 nan 8.360 nan 0.000 0.496 223 V N -0.497 119.428 119.914 0.019 0.000 2.515 223 V HA -0.137 3.984 4.120 0.001 0.000 0.250 223 V C 1.768 177.867 176.094 0.008 0.000 1.058 223 V CA 1.405 63.671 62.300 -0.057 0.000 1.064 223 V CB -0.640 31.067 31.823 -0.193 0.000 0.675 223 V HN 0.734 nan 8.190 nan 0.000 0.461 224 Y N -1.149 119.274 120.300 0.205 0.000 2.481 224 Y HA 0.217 4.767 4.550 0.001 0.000 0.247 224 Y C 2.168 177.969 175.900 -0.166 0.000 1.151 224 Y CA -0.212 57.980 58.100 0.153 0.000 1.238 224 Y CB 0.279 38.910 38.460 0.284 0.000 1.179 224 Y HN 0.055 nan 8.280 nan 0.000 0.524 225 K N 0.504 120.897 120.400 -0.013 0.000 2.015 225 K HA -0.248 4.072 4.320 0.001 0.000 0.220 225 K C 1.989 178.502 176.600 -0.146 0.000 1.055 225 K CA 2.237 58.448 56.287 -0.126 0.000 0.951 225 K CB -0.232 32.227 32.500 -0.068 0.000 0.725 225 K HN 0.117 nan 8.250 nan 0.000 0.449 226 S N -0.134 115.521 115.700 -0.076 0.000 2.447 226 S HA -0.079 4.392 4.470 0.001 0.000 0.233 226 S C 1.698 176.226 174.600 -0.119 0.000 1.006 226 S CA 0.856 59.010 58.200 -0.077 0.000 0.957 226 S CB -0.051 63.128 63.200 -0.035 0.000 0.773 226 S HN 0.493 nan 8.310 nan 0.000 0.507 227 A N 2.117 124.842 122.820 -0.158 0.000 1.840 227 A HA -0.029 4.291 4.320 0.001 0.000 0.214 227 A C 2.007 179.493 177.584 -0.164 0.000 1.198 227 A CA 1.358 53.263 52.037 -0.220 0.000 0.608 227 A CB -0.648 18.273 19.000 -0.131 0.000 0.839 227 A HN 0.426 nan 8.150 nan 0.000 0.443 228 R N -0.282 119.935 120.500 -0.471 0.000 2.119 228 R HA -0.159 4.181 4.340 0.001 0.000 0.246 228 R C 1.919 178.091 176.300 -0.213 0.000 1.146 228 R CA 1.855 57.578 56.100 -0.629 0.000 0.962 228 R CB -0.463 29.149 30.300 -1.146 0.000 0.863 228 R HN 0.531 nan 8.270 nan 0.000 0.442 229 L N -0.178 120.933 121.223 -0.186 0.000 2.093 229 L HA -0.094 4.246 4.340 0.001 0.000 0.208 229 L C 2.703 179.544 176.870 -0.048 0.000 1.085 229 L CA 1.138 55.920 54.840 -0.096 0.000 0.755 229 L CB -0.539 41.471 42.059 -0.081 0.000 0.904 229 L HN 0.367 nan 8.230 nan 0.000 0.435 230 A N -0.268 122.505 122.820 -0.079 0.000 1.902 230 A HA -0.156 4.164 4.320 0.001 0.000 0.217 230 A C 2.310 179.738 177.584 -0.259 0.000 1.181 230 A CA 1.775 53.750 52.037 -0.104 0.000 0.623 230 A CB -0.790 18.084 19.000 -0.210 0.000 0.818 230 A HN 0.191 nan 8.150 nan 0.000 0.443 231 V N 0.195 119.957 119.914 -0.254 0.000 2.261 231 V HA -0.292 3.828 4.120 0.001 0.000 0.246 231 V C 2.374 178.481 176.094 0.022 0.000 1.047 231 V CA 2.338 64.553 62.300 -0.142 0.000 1.015 231 V CB -1.000 30.920 31.823 0.161 0.000 0.642 231 V HN 0.655 nan 8.190 nan 0.000 0.446 232 E N 0.222 120.460 120.200 0.063 0.000 2.171 232 E HA -0.187 4.163 4.350 0.001 0.000 0.197 232 E C 2.231 178.814 176.600 -0.027 0.000 0.997 232 E CA 1.275 57.686 56.400 0.019 0.000 0.810 232 E CB -0.420 29.262 29.700 -0.030 0.000 0.738 232 E HN 0.682 nan 8.360 nan 0.000 0.467 233 G N 0.987 109.803 108.800 0.027 0.000 2.404 233 G HA2 -0.174 3.786 3.960 0.001 0.000 0.213 233 G HA3 -0.174 3.786 3.960 0.001 0.000 0.213 233 G C 1.545 176.470 174.900 0.042 0.000 1.189 233 G CA 0.100 45.289 45.100 0.149 0.000 0.796 233 G HN 0.074 nan 8.290 nan 0.000 0.532 234 L N -0.824 120.218 121.223 -0.301 0.000 2.127 234 L HA -0.084 4.256 4.340 0.001 0.000 0.211 234 L C 2.593 179.313 176.870 -0.251 0.000 1.089 234 L CA 1.134 55.602 54.840 -0.619 0.000 0.757 234 L CB -0.242 41.336 42.059 -0.802 0.000 0.899 234 L HN 0.471 nan 8.230 nan 0.000 0.434 235 W N 0.543 121.656 121.300 -0.312 0.000 2.519 235 W HA -0.078 4.583 4.660 0.001 0.000 0.313 235 W C 2.175 178.545 176.519 -0.249 0.000 1.156 235 W CA 0.991 58.176 57.345 -0.267 0.000 1.394 235 W CB -0.311 29.024 29.460 -0.208 0.000 1.154 235 W HN 0.018 nan 8.180 nan 0.000 0.498 236 Q N 0.211 119.834 119.800 -0.295 0.000 2.319 236 Q HA 0.067 4.408 4.340 0.001 0.000 0.202 236 Q C 1.091 176.954 176.000 -0.230 0.000 0.896 236 Q CA 0.618 56.157 55.803 -0.440 0.000 0.942 236 Q CB 0.613 28.964 28.738 -0.644 0.000 1.083 236 Q HN 0.537 nan 8.270 nan 0.000 0.510 237 E N -0.207 119.946 120.200 -0.078 0.000 2.511 237 E HA 0.125 4.475 4.350 0.001 0.000 0.209 237 E C -0.388 176.323 176.600 0.186 0.000 0.986 237 E CA -0.035 56.424 56.400 0.099 0.000 0.974 237 E CB 1.325 31.113 29.700 0.146 0.000 1.030 237 E HN -0.094 nan 8.360 nan 0.000 0.490 238 V N 1.389 121.318 119.914 0.025 0.000 2.398 238 V HA 0.176 4.297 4.120 0.001 0.000 0.286 238 V C -0.261 175.782 176.094 -0.086 0.000 1.026 238 V CA -0.230 62.104 62.300 0.057 0.000 0.868 238 V CB 1.088 32.871 31.823 -0.066 0.000 0.982 238 V HN 0.159 nan 8.190 nan 0.000 0.443 239 F N 0.827 120.779 119.950 0.003 0.000 2.678 239 F HA 0.282 4.810 4.527 0.000 0.000 0.305 239 F C 1.019 176.842 175.800 0.038 0.000 1.090 239 F CA -0.413 57.600 58.000 0.021 0.000 1.272 239 F CB 0.462 39.477 39.000 0.025 0.000 1.060 239 F HN 0.445 nan 8.300 nan 0.000 0.576 240 D N 0.966 121.440 120.400 0.123 0.000 2.380 240 D HA -0.032 4.608 4.640 0.001 0.000 0.230 240 D C 1.366 177.613 176.300 -0.088 0.000 1.154 240 D CA -0.519 53.491 54.000 0.018 0.000 0.859 240 D CB 0.393 41.170 40.800 -0.038 0.000 1.045 240 D HN 0.297 nan 8.370 nan 0.000 0.495 241 W N 4.275 125.541 121.300 -0.056 0.000 2.308 241 W HA -0.222 4.438 4.660 0.001 0.000 0.301 241 W C 0.694 177.174 176.519 -0.064 0.000 1.220 241 W CA 0.314 57.604 57.345 -0.092 0.000 1.240 241 W CB -0.889 28.514 29.460 -0.094 0.000 1.142 241 W HN 0.297 nan 8.180 nan 0.000 0.521 242 N N 1.261 119.594 118.700 -0.612 0.000 2.171 242 N HA -0.187 4.553 4.740 0.001 0.000 0.184 242 N C 1.814 177.075 175.510 -0.415 0.000 1.021 242 N CA 1.845 54.675 53.050 -0.367 0.000 0.854 242 N CB -0.637 37.618 38.487 -0.386 0.000 0.994 242 N HN 0.434 nan 8.380 nan 0.000 0.426 243 E N 0.658 120.314 120.200 -0.908 0.000 2.118 243 E HA -0.156 4.194 4.350 0.001 0.000 0.195 243 E C 1.860 178.012 176.600 -0.747 0.000 0.992 243 E CA 1.026 56.474 56.400 -1.586 0.000 0.804 243 E CB 0.001 28.660 29.700 -1.735 0.000 0.741 243 E HN 0.111 nan 8.360 nan 0.000 0.458 244 S N -0.220 115.191 115.700 -0.481 0.000 2.343 244 S HA -0.139 4.331 4.470 0.001 0.000 0.219 244 S C 2.092 176.488 174.600 -0.341 0.000 1.033 244 S CA 1.433 59.396 58.200 -0.395 0.000 1.014 244 S CB -0.396 62.640 63.200 -0.274 0.000 0.915 244 S HN 0.453 nan 8.310 nan 0.000 0.435 245 A N 0.592 123.327 122.820 -0.142 0.000 1.908 245 A HA -0.022 4.299 4.320 0.001 0.000 0.218 245 A C 2.032 179.613 177.584 -0.006 0.000 1.181 245 A CA 1.767 53.850 52.037 0.078 0.000 0.627 245 A CB -1.125 18.187 19.000 0.520 0.000 0.818 245 A HN 0.691 nan 8.150 nan 0.000 0.445 246 F N 1.391 121.109 119.950 -0.387 0.000 2.051 246 F HA -0.154 4.373 4.527 0.000 0.000 0.296 246 F C 2.512 178.120 175.800 -0.321 0.000 1.122 246 F CA 2.153 59.800 58.000 -0.589 0.000 1.201 246 F CB -0.449 38.105 39.000 -0.743 0.000 0.978 246 F HN 0.182 nan 8.300 nan 0.000 0.472 247 S N -0.317 115.210 115.700 -0.289 0.000 2.442 247 S HA -0.118 4.353 4.470 0.001 0.000 0.236 247 S C 2.045 176.379 174.600 -0.443 0.000 1.007 247 S CA 1.064 59.036 58.200 -0.381 0.000 0.965 247 S CB -0.333 62.505 63.200 -0.604 0.000 0.773 247 S HN 0.273 nan 8.310 nan 0.000 0.504 248 V N 0.823 120.457 119.914 -0.467 0.000 2.599 248 V HA -0.033 4.087 4.120 0.001 0.000 0.245 248 V C 1.917 177.755 176.094 -0.426 0.000 1.046 248 V CA 1.206 63.236 62.300 -0.450 0.000 1.065 248 V CB -0.350 31.117 31.823 -0.592 0.000 0.703 248 V HN 0.534 nan 8.190 nan 0.000 0.464 249 H N -0.584 118.349 119.070 -0.229 0.000 2.516 249 H HA 0.344 4.900 4.556 0.001 0.000 0.284 249 H C 1.950 177.064 175.328 -0.356 0.000 0.999 249 H CA 1.100 56.997 56.048 -0.251 0.000 1.303 249 H CB 0.371 29.920 29.762 -0.354 0.000 1.452 249 H HN 0.427 nan 8.280 nan 0.000 0.530 250 A N 0.653 123.224 122.820 -0.414 0.000 2.387 250 A HA 0.378 4.698 4.320 0.001 0.000 0.234 250 A C 1.302 178.637 177.584 -0.415 0.000 1.253 250 A CA 0.139 51.823 52.037 -0.590 0.000 0.894 250 A CB 0.305 18.971 19.000 -0.557 0.000 0.963 250 A HN 0.125 nan 8.150 nan 0.000 0.508 251 V N -2.769 116.964 119.914 -0.302 0.000 5.048 251 V HA 0.023 4.144 4.120 0.001 0.000 0.133 251 V C 1.601 177.582 176.094 -0.188 0.000 1.124 251 V CA 0.530 62.748 62.300 -0.136 0.000 1.228 251 V CB -1.160 30.634 31.823 -0.049 0.000 1.711 251 V HN 0.410 nan 8.190 nan 0.000 0.586 252 Y N 1.674 121.858 120.300 -0.194 0.000 2.128 252 Y HA -0.281 4.269 4.550 0.000 0.000 0.284 252 Y C 2.165 178.068 175.900 0.004 0.000 1.154 252 Y CA 2.707 60.745 58.100 -0.103 0.000 1.149 252 Y CB 0.026 38.408 38.460 -0.130 0.000 0.976 252 Y HN 0.498 nan 8.280 nan 0.000 0.505 253 D N -0.548 119.844 120.400 -0.013 0.000 2.323 253 D HA 0.024 4.665 4.640 0.001 0.000 0.209 253 D C 1.870 178.245 176.300 0.126 0.000 0.973 253 D CA 0.879 54.922 54.000 0.072 0.000 0.874 253 D CB -0.078 40.882 40.800 0.267 0.000 0.930 253 D HN 0.414 nan 8.370 nan 0.000 0.521 254 A N -0.479 122.369 122.820 0.046 0.000 2.072 254 A HA 0.128 4.449 4.320 0.001 0.000 0.216 254 A C 1.788 179.331 177.584 -0.067 0.000 1.156 254 A CA 0.546 52.639 52.037 0.093 0.000 0.701 254 A CB -0.085 18.860 19.000 -0.091 0.000 0.816 254 A HN 0.270 nan 8.150 nan 0.000 0.458 255 L N -3.270 117.823 121.223 -0.217 0.000 2.814 255 L HA 0.242 4.583 4.340 0.001 0.000 0.182 255 L C 2.059 178.871 176.870 -0.097 0.000 1.386 255 L CA 0.307 55.020 54.840 -0.210 0.000 1.190 255 L CB -1.101 40.726 42.059 -0.388 0.000 1.399 255 L HN 0.283 nan 8.230 nan 0.000 0.685 256 F N 1.548 121.311 119.950 -0.311 0.000 2.063 256 F HA -0.271 4.256 4.527 0.001 0.000 0.298 256 F C 2.107 177.823 175.800 -0.140 0.000 1.105 256 F CA 2.016 59.858 58.000 -0.263 0.000 1.215 256 F CB -0.873 37.811 39.000 -0.527 0.000 0.972 256 F HN 0.152 nan 8.300 nan 0.000 0.483 257 G N -0.675 108.021 108.800 -0.174 0.000 2.459 257 G HA2 -0.270 3.690 3.960 0.001 0.000 0.217 257 G HA3 -0.270 3.690 3.960 0.001 0.000 0.217 257 G C 1.463 176.278 174.900 -0.142 0.000 1.183 257 G CA 0.791 45.856 45.100 -0.058 0.000 0.776 257 G HN 0.386 nan 8.290 nan 0.000 0.552 258 Q N -0.651 119.026 119.800 -0.205 0.000 2.291 258 Q HA -0.002 4.338 4.340 0.001 0.000 0.205 258 Q C 2.064 178.001 176.000 -0.105 0.000 0.970 258 Q CA 0.563 56.212 55.803 -0.257 0.000 0.876 258 Q CB -0.253 28.294 28.738 -0.318 0.000 0.935 258 Q HN 0.603 nan 8.270 nan 0.000 0.455 259 F N 0.165 120.003 119.950 -0.186 0.000 2.104 259 F HA -0.133 4.395 4.527 0.001 0.000 0.288 259 F C 2.151 177.895 175.800 -0.094 0.000 1.107 259 F CA 0.771 58.720 58.000 -0.085 0.000 1.208 259 F CB -0.314 38.654 39.000 -0.054 0.000 1.033 259 F HN -0.221 nan 8.300 nan 0.000 0.478 260 V N 1.425 121.192 119.914 -0.245 0.000 2.324 260 V HA -0.343 3.777 4.120 0.001 0.000 0.250 260 V C 2.499 178.510 176.094 -0.137 0.000 1.060 260 V CA 2.365 64.394 62.300 -0.451 0.000 1.042 260 V CB -0.784 30.342 31.823 -1.163 0.000 0.650 260 V HN 0.313 nan 8.190 nan 0.000 0.450 261 R N -0.721 119.654 120.500 -0.207 0.000 2.052 261 R HA -0.048 4.292 4.340 0.001 0.000 0.226 261 R C 2.585 178.878 176.300 -0.011 0.000 1.145 261 R CA 1.505 57.585 56.100 -0.034 0.000 0.952 261 R CB -0.317 30.002 30.300 0.030 0.000 0.847 261 R HN 0.391 nan 8.270 nan 0.000 0.431 262 R N 0.713 121.164 120.500 -0.082 0.000 2.052 262 R HA -0.060 4.281 4.340 0.001 0.000 0.224 262 R C 1.898 178.123 176.300 -0.125 0.000 1.149 262 R CA 1.040 57.090 56.100 -0.084 0.000 0.962 262 R CB 0.135 30.383 30.300 -0.087 0.000 0.856 262 R HN 0.059 nan 8.270 nan 0.000 0.433 263 E N -0.222 119.816 120.200 -0.269 0.000 2.268 263 E HA -0.167 4.183 4.350 0.001 0.000 0.195 263 E C 1.341 177.745 176.600 -0.326 0.000 0.995 263 E CA 0.922 57.073 56.400 -0.416 0.000 0.836 263 E CB -0.067 29.108 29.700 -0.874 0.000 0.763 263 E HN 0.299 nan 8.360 nan 0.000 0.491 264 F N -0.597 119.146 119.950 -0.344 0.000 2.414 264 F HA 0.079 4.606 4.527 0.000 0.000 0.255 264 F C 1.859 177.639 175.800 -0.033 0.000 1.032 264 F CA 0.210 58.143 58.000 -0.112 0.000 1.049 264 F CB -0.506 38.506 39.000 0.020 0.000 1.140 264 F HN -0.199 nan 8.300 nan 0.000 0.643 265 F N 1.277 121.405 119.950 0.296 0.000 2.134 265 F HA -0.192 4.336 4.527 0.001 0.000 0.299 265 F C 2.639 178.436 175.800 -0.005 0.000 1.097 265 F CA 1.869 59.965 58.000 0.160 0.000 1.264 265 F CB -0.956 37.978 39.000 -0.109 0.000 1.001 265 F HN 0.186 nan 8.300 nan 0.000 0.479 266 Q N 0.591 120.450 119.800 0.098 0.000 2.079 266 Q HA -0.194 4.146 4.340 0.001 0.000 0.200 266 Q C 2.402 178.384 176.000 -0.030 0.000 0.974 266 Q CA 1.594 57.402 55.803 0.008 0.000 0.840 266 Q CB -0.151 28.573 28.738 -0.024 0.000 0.898 266 Q HN 0.317 nan 8.270 nan 0.000 0.430 267 R N -0.255 120.206 120.500 -0.066 0.000 2.066 267 R HA -0.069 4.272 4.340 0.001 0.000 0.232 267 R C 2.105 178.312 176.300 -0.154 0.000 1.131 267 R CA 1.556 57.593 56.100 -0.105 0.000 0.955 267 R CB -0.139 30.092 30.300 -0.115 0.000 0.851 267 R HN 0.368 nan 8.270 nan 0.000 0.432 268 L N -0.131 120.964 121.223 -0.213 0.000 2.270 268 L HA 0.119 4.460 4.340 0.001 0.000 0.210 268 L C 2.636 179.246 176.870 -0.433 0.000 1.104 268 L CA 0.618 55.268 54.840 -0.317 0.000 0.804 268 L CB -0.601 41.205 42.059 -0.423 0.000 0.937 268 L HN 0.246 nan 8.230 nan 0.000 0.450 269 A N 1.324 123.965 122.820 -0.298 0.000 1.940 269 A HA -0.198 4.122 4.320 0.001 0.000 0.221 269 A C -0.001 177.428 177.584 -0.258 0.000 1.190 269 A CA 2.179 54.067 52.037 -0.249 0.000 0.647 269 A CB -1.817 17.248 19.000 0.109 0.000 0.821 269 A HN 0.294 nan 8.150 nan 0.000 0.457 270 P HA -0.132 nan 4.420 nan 0.000 0.216 270 P C 1.111 178.255 177.300 -0.260 0.000 1.153 270 P CA 1.202 64.205 63.100 -0.162 0.000 0.848 270 P CB -0.152 31.471 31.700 -0.129 0.000 0.787 271 R N -1.765 118.506 120.500 -0.381 0.000 2.377 271 R HA -0.022 4.318 4.340 0.001 0.000 0.207 271 R C 0.424 176.143 176.300 -0.969 0.000 1.075 271 R CA 0.819 56.550 56.100 -0.615 0.000 1.035 271 R CB -0.632 29.245 30.300 -0.704 0.000 0.857 271 R HN 0.302 nan 8.270 nan 0.000 0.475 272 F N -1.092 118.544 119.950 -0.523 0.000 2.817 272 F HA 0.301 4.829 4.527 0.000 0.000 0.319 272 F C 1.103 176.748 175.800 -0.258 0.000 1.136 272 F CA -0.169 57.550 58.000 -0.469 0.000 1.177 272 F CB 1.256 39.729 39.000 -0.878 0.000 1.088 272 F HN 0.041 nan 8.300 nan 0.000 0.520 273 G N 1.630 110.374 108.800 -0.094 0.000 2.246 273 G HA2 -0.304 3.657 3.960 0.001 0.000 0.273 273 G HA3 -0.304 3.657 3.960 0.001 0.000 0.273 273 G C -0.530 174.417 174.900 0.079 0.000 1.055 273 G CA 0.417 45.512 45.100 -0.009 0.000 0.851 273 G HN 0.398 nan 8.290 nan 0.000 0.500 274 D N -0.372 120.068 120.400 0.066 0.000 2.461 274 D HA 0.424 5.065 4.640 0.001 0.000 0.240 274 D C 0.679 177.093 176.300 0.191 0.000 1.094 274 D CA -0.870 53.249 54.000 0.198 0.000 0.868 274 D CB 0.269 41.257 40.800 0.313 0.000 1.062 274 D HN -0.042 nan 8.370 nan 0.000 0.530 275 N N 3.527 122.382 118.700 0.258 0.000 2.234 275 N HA 0.060 4.800 4.740 0.001 0.000 0.227 275 N C 0.789 176.503 175.510 0.341 0.000 1.151 275 N CA -0.079 53.122 53.050 0.251 0.000 0.865 275 N CB 0.475 39.103 38.487 0.236 0.000 1.066 275 N HN 0.434 nan 8.380 nan 0.000 0.515 276 L N 0.181 121.609 121.223 0.340 0.000 2.187 276 L HA 0.171 4.511 4.340 0.001 0.000 0.197 276 L C 1.932 179.023 176.870 0.369 0.000 1.090 276 L CA 1.735 56.753 54.840 0.298 0.000 0.781 276 L CB -1.051 41.104 42.059 0.161 0.000 0.956 276 L HN -0.073 nan 8.230 nan 0.000 0.463 277 T N 1.036 115.788 114.554 0.330 0.000 2.699 277 T HA -0.130 4.220 4.350 0.001 0.000 0.268 277 T C -0.669 174.128 174.700 0.162 0.000 1.036 277 T CA 2.181 64.428 62.100 0.246 0.000 1.147 277 T CB -1.281 67.599 68.868 0.020 0.000 0.862 277 T HN 0.299 nan 8.240 nan 0.000 0.446 278 P HA -0.063 nan 4.420 nan 0.000 0.219 278 P C 1.156 178.452 177.300 -0.007 0.000 1.146 278 P CA 0.657 63.785 63.100 0.045 0.000 0.808 278 P CB -0.156 31.583 31.700 0.065 0.000 0.779 279 F N -0.912 118.922 119.950 -0.193 0.000 2.186 279 F HA -0.088 4.439 4.527 0.001 0.000 0.299 279 F C 1.770 177.271 175.800 -0.498 0.000 1.090 279 F CA 1.382 59.080 58.000 -0.505 0.000 1.307 279 F CB -0.743 37.649 39.000 -1.014 0.000 1.019 279 F HN -0.191 nan 8.300 nan 0.000 0.489 280 F N 0.186 120.016 119.950 -0.200 0.000 2.234 280 F HA -0.009 4.519 4.527 0.001 0.000 0.296 280 F C 2.238 177.943 175.800 -0.157 0.000 1.089 280 F CA 0.903 58.774 58.000 -0.216 0.000 1.343 280 F CB -0.548 38.496 39.000 0.073 0.000 1.040 280 F HN -0.143 nan 8.300 nan 0.000 0.498 281 I N -0.024 120.598 120.570 0.087 0.000 2.756 281 I HA -0.238 3.933 4.170 0.001 0.000 0.262 281 I C 2.071 178.136 176.117 -0.087 0.000 1.225 281 I CA 0.585 61.915 61.300 0.050 0.000 1.472 281 I CB -0.480 37.496 38.000 -0.040 0.000 1.094 281 I HN 0.213 nan 8.210 nan 0.000 0.454 282 N N 1.075 119.648 118.700 -0.211 0.000 2.080 282 N HA -0.166 4.574 4.740 0.001 0.000 0.189 282 N C 1.858 177.148 175.510 -0.366 0.000 1.036 282 N CA 1.413 54.298 53.050 -0.276 0.000 0.846 282 N CB -0.084 38.186 38.487 -0.362 0.000 1.015 282 N HN 0.422 nan 8.380 nan 0.000 0.423 283 Q N 0.267 119.741 119.800 -0.542 0.000 2.096 283 Q HA -0.070 4.270 4.340 0.001 0.000 0.204 283 Q C 2.060 177.520 176.000 -0.899 0.000 0.982 283 Q CA 1.674 57.017 55.803 -0.767 0.000 0.850 283 Q CB -0.203 28.071 28.738 -0.774 0.000 0.901 283 Q HN 0.385 nan 8.270 nan 0.000 0.422 284 A N 0.837 123.380 122.820 -0.461 0.000 1.940 284 A HA -0.220 4.101 4.320 0.001 0.000 0.219 284 A C 2.053 179.630 177.584 -0.011 0.000 1.176 284 A CA 1.271 53.205 52.037 -0.172 0.000 0.631 284 A CB -0.272 18.769 19.000 0.070 0.000 0.814 284 A HN 0.226 nan 8.150 nan 0.000 0.446 285 Q N -0.756 119.016 119.800 -0.046 0.000 2.187 285 Q HA -0.065 4.275 4.340 0.001 0.000 0.199 285 Q C 2.156 178.221 176.000 0.109 0.000 0.957 285 Q CA 1.804 57.638 55.803 0.051 0.000 0.857 285 Q CB -0.931 27.802 28.738 -0.010 0.000 0.929 285 Q HN 0.654 nan 8.270 nan 0.000 0.453 286 T N 0.570 115.113 114.554 -0.017 0.000 2.737 286 T HA -0.093 4.258 4.350 0.001 0.000 0.265 286 T C 1.731 176.561 174.700 0.217 0.000 1.038 286 T CA 0.961 63.089 62.100 0.047 0.000 1.144 286 T CB -0.402 68.434 68.868 -0.054 0.000 0.866 286 T HN 0.383 nan 8.240 nan 0.000 0.434 287 Y N -0.164 120.181 120.300 0.075 0.000 2.207 287 Y HA -0.188 4.363 4.550 0.000 0.000 0.287 287 Y C 2.291 178.254 175.900 0.106 0.000 1.156 287 Y CA 0.637 58.788 58.100 0.084 0.000 1.182 287 Y CB -0.373 38.134 38.460 0.078 0.000 0.979 287 Y HN 0.163 nan 8.280 nan 0.000 0.521 288 F N 1.383 121.455 119.950 0.202 0.000 2.134 288 F HA -0.260 4.267 4.527 0.000 0.000 0.299 288 F C 2.356 178.223 175.800 0.110 0.000 1.097 288 F CA 1.386 59.472 58.000 0.143 0.000 1.264 288 F CB -0.243 38.837 39.000 0.135 0.000 1.001 288 F HN -0.022 nan 8.300 nan 0.000 0.479 289 Q N 0.507 120.467 119.800 0.266 0.000 2.124 289 Q HA -0.157 4.183 4.340 0.001 0.000 0.202 289 Q C 2.499 178.532 176.000 0.055 0.000 0.977 289 Q CA 1.800 57.703 55.803 0.167 0.000 0.850 289 Q CB -0.620 28.220 28.738 0.170 0.000 0.901 289 Q HN 0.525 nan 8.270 nan 0.000 0.429 290 I N 0.528 121.146 120.570 0.081 0.000 2.113 290 I HA -0.268 3.903 4.170 0.001 0.000 0.238 290 I C 2.348 178.474 176.117 0.015 0.000 1.070 290 I CA 1.124 62.470 61.300 0.078 0.000 1.332 290 I CB -0.503 37.578 38.000 0.135 0.000 1.044 290 I HN 0.084 nan 8.210 nan 0.000 0.402 291 A N 0.779 123.533 122.820 -0.110 0.000 1.883 291 A HA -0.295 4.025 4.320 0.001 0.000 0.217 291 A C 2.365 179.629 177.584 -0.533 0.000 1.186 291 A CA 2.151 53.912 52.037 -0.461 0.000 0.624 291 A CB -0.675 17.839 19.000 -0.809 0.000 0.822 291 A HN 0.382 nan 8.150 nan 0.000 0.444 292 K N -0.421 119.715 120.400 -0.439 0.000 2.089 292 K HA -0.275 4.045 4.320 0.001 0.000 0.210 292 K C 2.186 178.714 176.600 -0.120 0.000 1.048 292 K CA 2.019 58.137 56.287 -0.281 0.000 0.926 292 K CB -0.244 32.154 32.500 -0.169 0.000 0.714 292 K HN 0.662 nan 8.250 nan 0.000 0.448 293 Q N -0.962 118.816 119.800 -0.038 0.000 2.170 293 Q HA -0.106 4.235 4.340 0.001 0.000 0.203 293 Q C 2.124 178.201 176.000 0.128 0.000 0.976 293 Q CA 1.371 57.207 55.803 0.054 0.000 0.858 293 Q CB -0.049 28.736 28.738 0.078 0.000 0.907 293 Q HN 0.558 nan 8.270 nan 0.000 0.433 294 G N 0.130 109.033 108.800 0.173 0.000 2.396 294 G HA2 -0.137 3.823 3.960 0.001 0.000 0.214 294 G HA3 -0.137 3.823 3.960 0.001 0.000 0.214 294 G C 1.524 176.627 174.900 0.339 0.000 1.166 294 G CA 0.403 45.772 45.100 0.448 0.000 0.793 294 G HN 0.172 nan 8.290 nan 0.000 0.533 295 V N 0.761 120.626 119.914 -0.082 0.000 2.332 295 V HA -0.276 3.844 4.120 0.001 0.000 0.248 295 V C 2.890 178.965 176.094 -0.032 0.000 1.055 295 V CA 2.236 64.445 62.300 -0.152 0.000 1.038 295 V CB -0.599 31.006 31.823 -0.364 0.000 0.651 295 V HN 0.419 nan 8.190 nan 0.000 0.450 296 Q N -0.733 119.046 119.800 -0.035 0.000 2.079 296 Q HA -0.217 4.123 4.340 0.001 0.000 0.200 296 Q C 2.252 178.304 176.000 0.086 0.000 0.974 296 Q CA 1.679 57.478 55.803 -0.007 0.000 0.840 296 Q CB -0.265 28.556 28.738 0.138 0.000 0.898 296 Q HN 0.691 nan 8.270 nan 0.000 0.430 297 D N 0.414 120.907 120.400 0.155 0.000 2.117 297 D HA -0.156 4.484 4.640 0.001 0.000 0.198 297 D C 1.934 178.334 176.300 0.168 0.000 0.982 297 D CA 0.744 54.872 54.000 0.212 0.000 0.828 297 D CB 0.262 41.243 40.800 0.300 0.000 0.967 297 D HN 0.134 nan 8.370 nan 0.000 0.464 298 L N -0.086 121.158 121.223 0.035 0.000 2.023 298 L HA -0.109 4.232 4.340 0.001 0.000 0.205 298 L C 1.897 178.584 176.870 -0.306 0.000 1.073 298 L CA 1.575 56.254 54.840 -0.269 0.000 0.745 298 L CB -0.962 40.692 42.059 -0.674 0.000 0.900 298 L HN 0.025 nan 8.230 nan 0.000 0.435 299 Y N -2.469 117.805 120.300 -0.043 0.000 2.523 299 Y HA -0.014 4.536 4.550 0.001 0.000 0.279 299 Y C 1.402 177.314 175.900 0.021 0.000 1.139 299 Y CA 0.887 58.955 58.100 -0.054 0.000 1.296 299 Y CB -0.010 38.427 38.460 -0.038 0.000 1.045 299 Y HN 0.221 nan 8.280 nan 0.000 0.538 300 Y N -2.034 118.412 120.300 0.242 0.000 2.583 300 Y HA -0.009 4.541 4.550 0.001 0.000 0.270 300 Y C 2.217 178.181 175.900 0.108 0.000 1.113 300 Y CA -0.026 58.174 58.100 0.167 0.000 1.307 300 Y CB -0.404 38.143 38.460 0.145 0.000 1.369 300 Y HN -0.102 nan 8.280 nan 0.000 0.506 301 N N 0.049 118.907 118.700 0.263 0.000 2.120 301 N HA -0.178 4.562 4.740 0.001 0.000 0.188 301 N C 1.449 177.027 175.510 0.112 0.000 1.024 301 N CA 1.550 54.698 53.050 0.162 0.000 0.852 301 N CB -0.041 38.530 38.487 0.140 0.000 1.003 301 N HN 0.283 nan 8.380 nan 0.000 0.424 302 C N 0.014 119.370 119.300 0.095 0.000 2.631 302 C HA 0.137 4.597 4.460 0.001 0.000 0.283 302 C C 2.662 177.659 174.990 0.012 0.000 1.295 302 C CA -0.045 58.997 59.018 0.041 0.000 1.697 302 C CB -1.110 26.645 27.740 0.026 0.000 2.128 302 C HN 0.423 nan 8.230 nan 0.000 0.503 303 L N 1.030 122.259 121.223 0.009 0.000 2.062 303 L HA 0.106 4.446 4.340 0.001 0.000 0.202 303 L C 2.852 179.773 176.870 0.086 0.000 1.079 303 L CA 1.741 56.584 54.840 0.005 0.000 0.755 303 L CB -1.495 40.571 42.059 0.012 0.000 0.913 303 L HN 0.485 nan 8.230 nan 0.000 0.445 304 G N -0.668 108.229 108.800 0.161 0.000 2.479 304 G HA2 -0.232 3.728 3.960 0.001 0.000 0.220 304 G HA3 -0.232 3.728 3.960 0.001 0.000 0.220 304 G C 0.713 175.692 174.900 0.131 0.000 1.115 304 G CA 0.931 46.136 45.100 0.175 0.000 0.757 304 G HN 0.301 nan 8.290 nan 0.000 0.560 305 D N -0.106 120.366 120.400 0.121 0.000 2.462 305 D HA 0.114 4.755 4.640 0.001 0.000 0.221 305 D C 0.012 176.357 176.300 0.076 0.000 1.173 305 D CA -0.449 53.605 54.000 0.090 0.000 0.831 305 D CB 0.203 41.056 40.800 0.088 0.000 1.001 305 D HN 0.125 nan 8.370 nan 0.000 0.499 306 D N 0.986 121.439 120.400 0.088 0.000 2.493 306 D HA -0.032 4.608 4.640 0.001 0.000 0.240 306 D C -1.506 174.850 176.300 0.092 0.000 1.142 306 D CA -1.276 52.782 54.000 0.097 0.000 0.872 306 D CB 1.756 42.648 40.800 0.153 0.000 1.173 306 D HN -0.042 nan 8.370 nan 0.000 0.467 307 P HA -0.123 nan 4.420 nan 0.000 0.222 307 P C 0.537 177.832 177.300 -0.009 0.000 1.142 307 P CA 1.129 64.248 63.100 0.031 0.000 0.788 307 P CB 0.365 32.083 31.700 0.030 0.000 0.767 308 E N -3.112 117.084 120.200 -0.006 0.000 2.571 308 E HA 0.161 4.512 4.350 0.001 0.000 0.222 308 E C 0.329 176.592 176.600 -0.561 0.000 0.904 308 E CA 0.076 56.316 56.400 -0.267 0.000 1.157 308 E CB 0.229 29.739 29.700 -0.317 0.000 1.158 308 E HN 0.049 nan 8.360 nan 0.000 0.540 309 F N -0.404 119.555 119.950 0.015 0.000 2.815 309 F HA 0.375 4.902 4.527 0.000 0.000 0.323 309 F C 1.597 177.450 175.800 0.088 0.000 1.151 309 F CA -0.202 57.842 58.000 0.073 0.000 1.191 309 F CB 0.373 39.424 39.000 0.086 0.000 1.069 309 F HN -0.066 nan 8.300 nan 0.000 0.514 310 S N 0.828 116.621 115.700 0.155 0.000 2.378 310 S HA -0.221 4.249 4.470 0.001 0.000 0.221 310 S C 1.988 176.645 174.600 0.094 0.000 1.037 310 S CA 2.452 60.716 58.200 0.107 0.000 1.069 310 S CB -0.205 63.031 63.200 0.061 0.000 1.006 310 S HN 0.381 nan 8.310 nan 0.000 0.423 311 D N -0.363 120.081 120.400 0.074 0.000 2.116 311 D HA -0.160 4.480 4.640 0.001 0.000 0.193 311 D C 1.720 178.070 176.300 0.084 0.000 0.998 311 D CA 1.675 55.712 54.000 0.060 0.000 0.836 311 D CB -0.715 40.112 40.800 0.045 0.000 0.951 311 D HN 0.605 nan 8.370 nan 0.000 0.449 312 Y N 2.524 122.840 120.300 0.026 0.000 2.049 312 Y HA -0.247 4.303 4.550 0.000 0.000 0.277 312 Y C 2.054 177.951 175.900 -0.005 0.000 1.143 312 Y CA 1.730 59.853 58.100 0.039 0.000 1.115 312 Y CB -0.554 37.992 38.460 0.143 0.000 0.975 312 Y HN -0.114 nan 8.280 nan 0.000 0.487 313 N N 0.516 119.134 118.700 -0.136 0.000 2.069 313 N HA -0.193 4.548 4.740 0.001 0.000 0.191 313 N C 1.935 177.267 175.510 -0.297 0.000 1.031 313 N CA 1.813 54.682 53.050 -0.301 0.000 0.852 313 N CB -0.453 38.003 38.487 -0.052 0.000 1.018 313 N HN 0.460 nan 8.380 nan 0.000 0.423 314 R N 0.328 120.752 120.500 -0.127 0.000 2.096 314 R HA -0.103 4.237 4.340 0.001 0.000 0.240 314 R C 2.178 178.385 176.300 -0.155 0.000 1.139 314 R CA 1.715 57.764 56.100 -0.084 0.000 0.952 314 R CB -0.997 29.299 30.300 -0.008 0.000 0.854 314 R HN 0.267 nan 8.270 nan 0.000 0.436 315 T N 1.190 115.638 114.554 -0.177 0.000 2.607 315 T HA -0.147 4.203 4.350 0.001 0.000 0.267 315 T C 2.094 176.599 174.700 -0.323 0.000 1.049 315 T CA 1.886 63.875 62.100 -0.184 0.000 1.162 315 T CB -0.361 68.407 68.868 -0.166 0.000 0.863 315 T HN 0.033 nan 8.240 nan 0.000 0.424 316 V N 1.355 120.936 119.914 -0.554 0.000 2.332 316 V HA -0.236 3.885 4.120 0.001 0.000 0.248 316 V C 2.469 177.962 176.094 -1.002 0.000 1.055 316 V CA 1.850 63.651 62.300 -0.832 0.000 1.038 316 V CB -0.691 30.495 31.823 -1.061 0.000 0.651 316 V HN 0.484 nan 8.190 nan 0.000 0.450 317 M N -0.874 118.272 119.600 -0.758 0.000 2.156 317 M HA -0.101 4.380 4.480 0.001 0.000 0.264 317 M C 2.469 178.620 176.300 -0.248 0.000 1.067 317 M CA 1.596 56.491 55.300 -0.675 0.000 1.131 317 M CB -0.403 31.847 32.600 -0.583 0.000 1.368 317 M HN 0.175 nan 8.290 nan 0.000 0.416 318 R N 0.214 120.644 120.500 -0.117 0.000 2.159 318 R HA -0.138 4.202 4.340 0.001 0.000 0.237 318 R C 2.049 178.372 176.300 0.039 0.000 1.131 318 R CA 1.118 57.259 56.100 0.068 0.000 0.982 318 R CB -0.550 29.890 30.300 0.233 0.000 0.868 318 R HN 0.436 nan 8.270 nan 0.000 0.453 319 N N 0.441 119.092 118.700 -0.081 0.000 2.080 319 N HA -0.172 4.568 4.740 0.001 0.000 0.189 319 N C 1.437 177.002 175.510 0.092 0.000 1.036 319 N CA 1.225 54.247 53.050 -0.046 0.000 0.846 319 N CB -0.058 38.303 38.487 -0.210 0.000 1.015 319 N HN 0.236 nan 8.380 nan 0.000 0.423 320 W N 1.503 122.823 121.300 0.032 0.000 2.363 320 W HA 0.004 4.665 4.660 0.000 0.000 0.296 320 W C 2.350 179.035 176.519 0.276 0.000 1.212 320 W CA 0.964 58.419 57.345 0.184 0.000 1.260 320 W CB -1.442 28.137 29.460 0.199 0.000 1.131 320 W HN 0.100 nan 8.180 nan 0.000 0.530 321 T N -0.035 114.759 114.554 0.401 0.000 2.684 321 T HA -0.148 4.203 4.350 0.001 0.000 0.267 321 T C 2.056 176.751 174.700 -0.008 0.000 1.036 321 T CA 2.126 64.319 62.100 0.155 0.000 1.148 321 T CB -0.842 67.843 68.868 -0.306 0.000 0.863 321 T HN 0.256 nan 8.240 nan 0.000 0.436 322 G N 1.293 110.068 108.800 -0.042 0.000 2.404 322 G HA2 -0.225 3.735 3.960 0.001 0.000 0.215 322 G HA3 -0.225 3.735 3.960 0.001 0.000 0.215 322 G C 1.461 176.428 174.900 0.112 0.000 1.174 322 G CA 1.097 46.296 45.100 0.164 0.000 0.780 322 G HN 0.497 nan 8.290 nan 0.000 0.537 323 K N -0.707 119.737 120.400 0.074 0.000 2.074 323 K HA -0.164 4.157 4.320 0.001 0.000 0.209 323 K C 2.008 178.405 176.600 -0.338 0.000 1.048 323 K CA 1.609 57.813 56.287 -0.138 0.000 0.926 323 K CB -0.279 32.131 32.500 -0.149 0.000 0.713 323 K HN 0.536 nan 8.250 nan 0.000 0.444 324 W N -0.114 121.241 121.300 0.091 0.000 3.013 324 W HA 0.131 4.791 4.660 0.001 0.000 0.280 324 W C 1.466 178.005 176.519 0.034 0.000 1.249 324 W CA -0.684 56.690 57.345 0.049 0.000 1.577 324 W CB 0.048 29.530 29.460 0.036 0.000 1.057 324 W HN 0.074 nan 8.180 nan 0.000 0.613 325 L N 1.923 123.264 121.223 0.198 0.000 2.187 325 L HA -0.125 4.215 4.340 0.001 0.000 0.213 325 L C 2.177 179.093 176.870 0.075 0.000 1.100 325 L CA 2.847 57.746 54.840 0.099 0.000 0.765 325 L CB -1.185 40.961 42.059 0.146 0.000 0.904 325 L HN 0.151 nan 8.230 nan 0.000 0.437 326 E N 0.377 120.623 120.200 0.077 0.000 2.016 326 E HA -0.101 4.249 4.350 0.001 0.000 0.190 326 E C 0.148 176.777 176.600 0.048 0.000 0.985 326 E CA 1.170 57.597 56.400 0.046 0.000 0.802 326 E CB -2.325 27.384 29.700 0.015 0.000 0.762 326 E HN 0.468 nan 8.360 nan 0.000 0.448 327 P HA -0.121 nan 4.420 nan 0.000 0.218 327 P C 1.541 178.922 177.300 0.135 0.000 1.146 327 P CA 2.002 65.156 63.100 0.090 0.000 0.813 327 P CB -0.044 31.743 31.700 0.146 0.000 0.778 328 T N -0.401 114.262 114.554 0.180 0.000 2.639 328 T HA -0.112 4.238 4.350 0.001 0.000 0.261 328 T C 1.753 176.483 174.700 0.052 0.000 1.053 328 T CA 1.126 63.326 62.100 0.167 0.000 1.158 328 T CB -0.991 67.926 68.868 0.081 0.000 0.863 328 T HN 0.051 nan 8.240 nan 0.000 0.413 329 I N 1.637 122.217 120.570 0.017 0.000 2.145 329 I HA -0.297 3.873 4.170 0.001 0.000 0.244 329 I C 2.899 179.033 176.117 0.027 0.000 1.075 329 I CA 1.450 62.754 61.300 0.005 0.000 1.332 329 I CB -0.547 37.456 38.000 0.004 0.000 1.033 329 I HN 0.224 nan 8.210 nan 0.000 0.410 330 A N 0.466 123.302 122.820 0.028 0.000 1.978 330 A HA -0.150 4.170 4.320 0.001 0.000 0.220 330 A C 2.498 180.093 177.584 0.018 0.000 1.170 330 A CA 1.877 53.926 52.037 0.021 0.000 0.636 330 A CB -0.697 18.309 19.000 0.011 0.000 0.810 330 A HN 0.483 nan 8.150 nan 0.000 0.448 331 A N -0.541 122.273 122.820 -0.009 0.000 1.929 331 A HA 0.101 4.421 4.320 0.001 0.000 0.216 331 A C 2.149 179.794 177.584 0.102 0.000 1.176 331 A CA 1.224 53.185 52.037 -0.126 0.000 0.628 331 A CB -0.430 18.297 19.000 -0.456 0.000 0.816 331 A HN 0.453 nan 8.150 nan 0.000 0.444 332 L N -0.953 120.397 121.223 0.213 0.000 2.044 332 L HA -0.152 4.188 4.340 0.001 0.000 0.205 332 L C 2.782 179.775 176.870 0.204 0.000 1.075 332 L CA 1.658 56.683 54.840 0.308 0.000 0.747 332 L CB -0.469 41.647 42.059 0.094 0.000 0.903 332 L HN 0.515 nan 8.230 nan 0.000 0.435 333 R N 0.641 121.205 120.500 0.106 0.000 2.115 333 R HA -0.255 4.085 4.340 0.001 0.000 0.239 333 R C 1.778 178.131 176.300 0.088 0.000 1.133 333 R CA 2.610 58.756 56.100 0.076 0.000 0.935 333 R CB -0.406 29.923 30.300 0.047 0.000 0.853 333 R HN 0.287 nan 8.270 nan 0.000 0.433 334 D N -0.405 120.052 120.400 0.095 0.000 2.149 334 D HA -0.184 4.457 4.640 0.001 0.000 0.198 334 D C 1.482 177.833 176.300 0.084 0.000 0.990 334 D CA 1.305 55.349 54.000 0.073 0.000 0.839 334 D CB -0.267 40.573 40.800 0.066 0.000 0.948 334 D HN 0.260 nan 8.370 nan 0.000 0.460 335 F N 0.667 120.630 119.950 0.021 0.000 2.293 335 F HA -0.120 4.408 4.527 0.000 0.000 0.300 335 F C 1.909 177.618 175.800 -0.152 0.000 1.086 335 F CA 0.825 58.784 58.000 -0.069 0.000 1.375 335 F CB -0.095 38.981 39.000 0.126 0.000 1.045 335 F HN -0.140 nan 8.300 nan 0.000 0.516 336 M N 0.208 119.767 119.600 -0.069 0.000 2.149 336 M HA -0.104 4.376 4.480 0.001 0.000 0.261 336 M C 2.518 178.771 176.300 -0.078 0.000 1.064 336 M CA 1.373 56.676 55.300 0.006 0.000 1.102 336 M CB -2.373 30.319 32.600 0.152 0.000 1.369 336 M HN 0.248 nan 8.290 nan 0.000 0.408 337 G N -0.177 108.551 108.800 -0.121 0.000 2.564 337 G HA2 -0.132 3.828 3.960 0.001 0.000 0.216 337 G HA3 -0.132 3.828 3.960 0.001 0.000 0.216 337 G C 1.545 176.304 174.900 -0.235 0.000 1.124 337 G CA 0.419 45.451 45.100 -0.113 0.000 0.764 337 G HN 0.405 nan 8.290 nan 0.000 0.550 338 L N -0.658 120.249 121.223 -0.525 0.000 2.131 338 L HA 0.297 4.637 4.340 0.001 0.000 0.206 338 L C 2.437 179.105 176.870 -0.336 0.000 1.087 338 L CA 1.121 55.544 54.840 -0.695 0.000 0.767 338 L CB -0.513 40.741 42.059 -1.341 0.000 0.917 338 L HN 0.248 nan 8.230 nan 0.000 0.441 339 F N 0.163 120.054 119.950 -0.098 0.000 2.154 339 F HA -0.278 4.249 4.527 0.000 0.000 0.301 339 F C 2.409 178.253 175.800 0.073 0.000 1.087 339 F CA 1.052 59.106 58.000 0.091 0.000 1.274 339 F CB -0.707 38.342 39.000 0.082 0.000 1.009 339 F HN 0.212 nan 8.300 nan 0.000 0.485 340 A N 0.037 122.972 122.820 0.192 0.000 2.259 340 A HA -0.046 4.274 4.320 0.001 0.000 0.212 340 A C 2.024 179.676 177.584 0.115 0.000 1.178 340 A CA 1.687 53.799 52.037 0.126 0.000 0.734 340 A CB -1.030 18.012 19.000 0.070 0.000 0.774 340 A HN 0.367 nan 8.150 nan 0.000 0.481 341 K N -0.617 119.865 120.400 0.136 0.000 2.354 341 K HA 0.537 4.857 4.320 0.001 0.000 0.194 341 K C 0.569 177.424 176.600 0.424 0.000 1.038 341 K CA 0.128 56.521 56.287 0.175 0.000 1.052 341 K CB -0.457 32.018 32.500 -0.042 0.000 0.861 341 K HN 0.503 nan 8.250 nan 0.000 0.535 342 L N 1.664 123.130 121.223 0.405 0.000 2.439 342 L HA 0.221 4.561 4.340 0.001 0.000 0.269 342 L C -2.209 174.777 176.870 0.194 0.000 1.179 342 L CA -1.988 53.006 54.840 0.256 0.000 0.828 342 L CB 1.043 43.204 42.059 0.171 0.000 1.106 342 L HN 0.108 nan 8.230 nan 0.000 0.467 343 P HA 0.042 nan 4.420 nan 0.000 0.267 343 P C -0.639 176.719 177.300 0.098 0.000 1.205 343 P CA -0.212 62.975 63.100 0.147 0.000 0.765 343 P CB 0.658 32.459 31.700 0.167 0.000 0.828 344 A N 3.570 126.435 122.820 0.075 0.000 2.609 344 A HA 0.335 4.655 4.320 0.001 0.000 0.232 344 A C 1.676 179.268 177.584 0.014 0.000 1.041 344 A CA 0.989 53.052 52.037 0.045 0.000 0.753 344 A CB -1.244 17.777 19.000 0.036 0.000 0.966 344 A HN 0.907 nan 8.150 nan 0.000 0.510 345 G N 1.453 110.250 108.800 -0.004 0.000 2.253 345 G HA2 -0.311 3.649 3.960 0.001 0.000 0.251 345 G HA3 -0.311 3.649 3.960 0.001 0.000 0.251 345 G C 1.165 176.027 174.900 -0.063 0.000 0.998 345 G CA 1.144 46.222 45.100 -0.037 0.000 0.621 345 G HN 1.209 nan 8.290 nan 0.000 0.524 346 T N -0.401 114.128 114.554 -0.042 0.000 2.685 346 T HA 0.148 4.498 4.350 0.001 0.000 0.268 346 T C 1.132 175.778 174.700 -0.090 0.000 1.034 346 T CA 2.628 64.686 62.100 -0.070 0.000 1.149 346 T CB -0.150 68.755 68.868 0.061 0.000 0.860 346 T HN 1.359 nan 8.240 nan 0.000 0.449 347 T N 1.375 115.892 114.554 -0.061 0.000 3.225 347 T HA 0.334 4.684 4.350 0.001 0.000 0.356 347 T C -1.932 172.706 174.700 -0.104 0.000 1.460 347 T CA -1.064 60.978 62.100 -0.097 0.000 1.126 347 T CB 1.287 70.084 68.868 -0.119 0.000 1.321 347 T HN 0.217 nan 8.240 nan 0.000 0.478 348 D N 3.028 123.363 120.400 -0.109 0.000 2.478 348 D HA 0.249 4.889 4.640 0.001 0.000 0.274 348 D C 0.920 177.138 176.300 -0.137 0.000 1.234 348 D CA -0.691 53.250 54.000 -0.099 0.000 1.069 348 D CB 1.051 41.806 40.800 -0.075 0.000 1.113 348 D HN 0.616 nan 8.370 nan 0.000 0.571 349 K N -0.597 119.741 120.400 -0.104 0.000 2.305 349 K HA -0.096 4.224 4.320 0.001 0.000 0.199 349 K C 1.450 178.000 176.600 -0.084 0.000 1.047 349 K CA 0.598 56.822 56.287 -0.106 0.000 0.976 349 K CB 0.140 32.603 32.500 -0.062 0.000 0.765 349 K HN 0.185 nan 8.250 nan 0.000 0.474 350 E N 1.195 121.352 120.200 -0.072 0.000 2.153 350 E HA -0.150 4.201 4.350 0.001 0.000 0.194 350 E C 1.504 178.071 176.600 -0.056 0.000 0.988 350 E CA 1.265 57.629 56.400 -0.059 0.000 0.811 350 E CB 0.093 29.759 29.700 -0.056 0.000 0.746 350 E HN 0.400 nan 8.360 nan 0.000 0.466 351 E N 0.333 120.488 120.200 -0.076 0.000 2.028 351 E HA -0.113 4.237 4.350 0.001 0.000 0.190 351 E C 2.352 178.932 176.600 -0.033 0.000 0.984 351 E CA 1.181 57.543 56.400 -0.065 0.000 0.800 351 E CB -0.386 29.257 29.700 -0.096 0.000 0.758 351 E HN 0.426 nan 8.360 nan 0.000 0.448 352 I N -0.056 120.452 120.570 -0.104 0.000 2.315 352 I HA -0.231 3.940 4.170 0.001 0.000 0.251 352 I C 2.079 178.285 176.117 0.148 0.000 1.125 352 I CA 1.518 62.806 61.300 -0.020 0.000 1.392 352 I CB -0.565 37.264 38.000 -0.284 0.000 1.065 352 I HN -0.103 nan 8.210 nan 0.000 0.424 353 T N 1.101 115.703 114.554 0.080 0.000 2.904 353 T HA 0.116 4.466 4.350 0.001 0.000 0.267 353 T C 2.131 176.934 174.700 0.172 0.000 1.059 353 T CA 1.244 63.431 62.100 0.144 0.000 1.137 353 T CB -0.208 68.692 68.868 0.053 0.000 0.879 353 T HN 0.598 nan 8.240 nan 0.000 0.467 354 A N 2.044 124.919 122.820 0.090 0.000 1.877 354 A HA -0.103 4.217 4.320 0.001 0.000 0.216 354 A C 2.588 180.278 177.584 0.177 0.000 1.186 354 A CA 2.102 54.189 52.037 0.084 0.000 0.620 354 A CB -0.859 18.159 19.000 0.029 0.000 0.822 354 A HN 0.593 nan 8.150 nan 0.000 0.443 355 S N 0.005 115.827 115.700 0.203 0.000 2.371 355 S HA -0.041 4.430 4.470 0.001 0.000 0.224 355 S C 1.898 176.742 174.600 0.407 0.000 1.029 355 S CA 1.274 59.629 58.200 0.258 0.000 0.978 355 S CB -0.762 62.567 63.200 0.215 0.000 0.833 355 S HN 0.413 nan 8.310 nan 0.000 0.466 356 L N -0.652 120.852 121.223 0.469 0.000 2.079 356 L HA -0.094 4.246 4.340 0.001 0.000 0.210 356 L C 2.555 179.594 176.870 0.281 0.000 1.081 356 L CA 1.532 56.590 54.840 0.364 0.000 0.752 356 L CB -0.558 41.643 42.059 0.237 0.000 0.896 356 L HN 0.287 nan 8.230 nan 0.000 0.433 357 Y N -0.384 120.011 120.300 0.159 0.000 2.337 357 Y HA -0.096 4.454 4.550 0.000 0.000 0.293 357 Y C 2.737 178.728 175.900 0.152 0.000 1.123 357 Y CA 0.865 59.048 58.100 0.138 0.000 1.201 357 Y CB -0.172 38.351 38.460 0.105 0.000 1.011 357 Y HN -0.001 nan 8.280 nan 0.000 0.545 358 R N -0.639 120.038 120.500 0.295 0.000 2.070 358 R HA -0.159 4.182 4.340 0.001 0.000 0.233 358 R C 2.159 178.588 176.300 0.215 0.000 1.137 358 R CA 1.812 58.043 56.100 0.219 0.000 0.945 358 R CB -0.857 29.547 30.300 0.174 0.000 0.845 358 R HN 0.161 nan 8.270 nan 0.000 0.430 359 V N 0.607 120.662 119.914 0.234 0.000 2.252 359 V HA -0.252 3.869 4.120 0.001 0.000 0.249 359 V C 2.404 178.648 176.094 0.250 0.000 1.056 359 V CA 1.873 64.311 62.300 0.230 0.000 1.022 359 V CB -0.438 31.546 31.823 0.268 0.000 0.641 359 V HN 0.155 nan 8.190 nan 0.000 0.445 360 V N 0.170 120.207 119.914 0.205 0.000 2.407 360 V HA -0.244 3.876 4.120 0.001 0.000 0.248 360 V C 2.229 178.504 176.094 0.300 0.000 1.055 360 V CA 2.105 64.553 62.300 0.246 0.000 1.049 360 V CB -0.770 31.093 31.823 0.067 0.000 0.662 360 V HN 0.556 nan 8.190 nan 0.000 0.455 361 D N 0.114 120.644 120.400 0.216 0.000 2.117 361 D HA -0.138 4.502 4.640 0.001 0.000 0.198 361 D C 1.940 178.364 176.300 0.206 0.000 0.982 361 D CA 1.334 55.450 54.000 0.193 0.000 0.828 361 D CB -0.328 40.581 40.800 0.182 0.000 0.967 361 D HN 0.434 nan 8.370 nan 0.000 0.464 362 D N -0.579 119.967 120.400 0.243 0.000 2.183 362 D HA -0.126 4.515 4.640 0.001 0.000 0.203 362 D C 1.791 178.305 176.300 0.357 0.000 0.969 362 D CA 0.385 54.537 54.000 0.253 0.000 0.842 362 D CB -0.359 40.594 40.800 0.255 0.000 0.957 362 D HN 0.341 nan 8.370 nan 0.000 0.484 363 W N 1.550 123.006 121.300 0.260 0.000 2.699 363 W HA 0.067 4.727 4.660 0.000 0.000 0.249 363 W C 1.567 178.285 176.519 0.332 0.000 1.280 363 W CA 0.523 58.084 57.345 0.359 0.000 1.345 363 W CB -0.132 29.445 29.460 0.194 0.000 1.128 363 W HN -0.131 nan 8.180 nan 0.000 0.642 364 I N -0.049 120.543 120.570 0.036 0.000 3.265 364 I HA -0.045 4.125 4.170 0.001 0.000 0.282 364 I C 2.042 178.098 176.117 -0.101 0.000 1.207 364 I CA 0.818 62.016 61.300 -0.170 0.000 1.449 364 I CB -0.168 37.825 38.000 -0.013 0.000 1.121 364 I HN -0.115 nan 8.210 nan 0.000 0.442 365 E N 1.308 121.505 120.200 -0.005 0.000 2.230 365 E HA -0.159 4.192 4.350 0.001 0.000 0.192 365 E C 1.306 177.861 176.600 -0.076 0.000 0.987 365 E CA 1.310 57.699 56.400 -0.018 0.000 0.841 365 E CB 0.135 29.856 29.700 0.035 0.000 0.783 365 E HN 0.295 nan 8.360 nan 0.000 0.481 366 D N -1.604 118.742 120.400 -0.090 0.000 2.389 366 D HA 0.068 4.708 4.640 0.001 0.000 0.206 366 D C 0.356 176.290 176.300 -0.610 0.000 1.055 366 D CA 0.397 54.198 54.000 -0.333 0.000 0.856 366 D CB 0.444 41.004 40.800 -0.400 0.000 0.957 366 D HN 0.287 nan 8.370 nan 0.000 0.509 367 Y N 0.192 120.419 120.300 -0.122 0.000 3.280 367 Y HA 0.305 4.855 4.550 0.001 0.000 0.195 367 Y C 2.223 177.932 175.900 -0.319 0.000 0.916 367 Y CA 0.015 58.049 58.100 -0.109 0.000 1.655 367 Y CB -0.629 37.798 38.460 -0.055 0.000 1.472 367 Y HN -0.144 nan 8.280 nan 0.000 0.384 368 A N 0.668 123.241 122.820 -0.411 0.000 1.940 368 A HA -0.205 4.115 4.320 0.001 0.000 0.219 368 A C 2.077 179.573 177.584 -0.147 0.000 1.176 368 A CA 2.405 54.247 52.037 -0.326 0.000 0.631 368 A CB -1.190 17.433 19.000 -0.629 0.000 0.814 368 A HN 0.488 nan 8.150 nan 0.000 0.446 369 S N -1.342 114.243 115.700 -0.192 0.000 2.660 369 S HA 0.063 4.533 4.470 0.001 0.000 0.223 369 S C 1.505 175.997 174.600 -0.181 0.000 0.963 369 S CA 0.218 58.337 58.200 -0.135 0.000 0.932 369 S CB -0.143 62.990 63.200 -0.112 0.000 0.775 369 S HN 0.513 nan 8.310 nan 0.000 0.531 370 R N 1.131 121.443 120.500 -0.314 0.000 2.206 370 R HA 0.341 4.681 4.340 0.001 0.000 0.198 370 R C 1.853 177.999 176.300 -0.256 0.000 0.986 370 R CA 0.933 56.750 56.100 -0.472 0.000 1.029 370 R CB -0.368 29.135 30.300 -1.328 0.000 0.966 370 R HN 0.741 nan 8.270 nan 0.000 0.487 371 I N -2.455 118.047 120.570 -0.114 0.000 4.082 371 I HA 0.294 4.465 4.170 0.001 0.000 0.337 371 I C -1.059 175.089 176.117 0.053 0.000 1.352 371 I CA -0.269 61.050 61.300 0.031 0.000 1.097 371 I CB 0.181 38.262 38.000 0.135 0.000 1.048 371 I HN -0.190 nan 8.210 nan 0.000 0.393 372 D N 1.732 122.149 120.400 0.028 0.000 2.778 372 D HA -0.246 4.395 4.640 0.001 0.000 0.246 372 D C -0.630 175.733 176.300 0.106 0.000 1.107 372 D CA 0.664 54.687 54.000 0.038 0.000 0.732 372 D CB -1.640 39.170 40.800 0.016 0.000 1.055 372 D HN 0.526 nan 8.370 nan 0.000 0.429 373 F N 1.740 121.677 119.950 -0.022 0.000 2.309 373 F HA 0.256 4.783 4.527 0.001 0.000 0.366 373 F C 0.499 176.305 175.800 0.010 0.000 1.104 373 F CA -0.947 57.064 58.000 0.018 0.000 1.179 373 F CB 0.333 39.371 39.000 0.063 0.000 1.437 373 F HN -0.209 nan 8.300 nan 0.000 0.528 374 K N 4.944 125.185 120.400 -0.264 0.000 2.430 374 K HA 0.351 4.671 4.320 0.001 0.000 0.280 374 K C -0.185 176.222 176.600 -0.320 0.000 1.063 374 K CA 0.170 56.324 56.287 -0.221 0.000 1.071 374 K CB 0.143 32.542 32.500 -0.169 0.000 0.899 374 K HN 0.582 nan 8.250 nan 0.000 0.473 375 A N 3.168 125.927 122.820 -0.102 0.000 2.401 375 A HA 0.261 4.581 4.320 0.001 0.000 0.310 375 A C -1.247 176.372 177.584 0.059 0.000 1.075 375 A CA -0.870 51.181 52.037 0.023 0.000 0.746 375 A CB 1.380 20.559 19.000 0.297 0.000 1.277 375 A HN 0.698 nan 8.150 nan 0.000 0.425 376 D N 0.914 121.354 120.400 0.067 0.000 2.396 376 D HA 0.283 4.923 4.640 0.001 0.000 0.225 376 D C 1.613 177.948 176.300 0.059 0.000 1.121 376 D CA -0.443 53.590 54.000 0.055 0.000 0.853 376 D CB 0.739 41.562 40.800 0.039 0.000 1.043 376 D HN 0.515 nan 8.370 nan 0.000 0.500 377 R N 2.838 123.362 120.500 0.041 0.000 2.117 377 R HA -0.183 4.157 4.340 0.001 0.000 0.243 377 R C 0.406 176.600 176.300 -0.177 0.000 1.143 377 R CA 1.202 57.266 56.100 -0.061 0.000 0.968 377 R CB -0.381 29.882 30.300 -0.061 0.000 0.863 377 R HN 0.415 nan 8.270 nan 0.000 0.444 378 D N 0.858 121.249 120.400 -0.016 0.000 2.091 378 D HA -0.122 4.518 4.640 0.001 0.000 0.199 378 D C 2.223 178.553 176.300 0.050 0.000 0.980 378 D CA 0.922 54.971 54.000 0.082 0.000 0.831 378 D CB -0.258 40.637 40.800 0.158 0.000 0.987 378 D HN 0.209 nan 8.370 nan 0.000 0.460 379 Q N 0.618 120.445 119.800 0.046 0.000 2.112 379 Q HA -0.108 4.233 4.340 0.001 0.000 0.206 379 Q C 2.578 178.598 176.000 0.033 0.000 0.987 379 Q CA 0.702 56.532 55.803 0.044 0.000 0.858 379 Q CB -0.376 28.388 28.738 0.044 0.000 0.905 379 Q HN 0.462 nan 8.270 nan 0.000 0.420 380 I N -0.348 120.234 120.570 0.021 0.000 2.163 380 I HA -0.235 3.936 4.170 0.001 0.000 0.240 380 I C 2.314 178.419 176.117 -0.021 0.000 1.081 380 I CA 0.816 62.123 61.300 0.011 0.000 1.353 380 I CB -0.435 37.581 38.000 0.026 0.000 1.054 380 I HN -0.036 nan 8.210 nan 0.000 0.407 381 V N 1.396 121.268 119.914 -0.070 0.000 2.343 381 V HA -0.329 3.791 4.120 0.001 0.000 0.247 381 V C 3.057 179.177 176.094 0.044 0.000 1.051 381 V CA 2.553 64.829 62.300 -0.040 0.000 1.036 381 V CB -1.369 30.398 31.823 -0.094 0.000 0.654 381 V HN 0.544 nan 8.190 nan 0.000 0.451 382 K N 0.397 120.834 120.400 0.063 0.000 2.044 382 K HA -0.194 4.127 4.320 0.001 0.000 0.210 382 K C 2.286 178.915 176.600 0.048 0.000 1.049 382 K CA 2.180 58.510 56.287 0.071 0.000 0.927 382 K CB -1.393 31.148 32.500 0.069 0.000 0.713 382 K HN 0.620 nan 8.250 nan 0.000 0.443 383 A N 0.553 123.394 122.820 0.035 0.000 1.908 383 A HA 0.004 4.325 4.320 0.001 0.000 0.218 383 A C 2.623 180.222 177.584 0.025 0.000 1.181 383 A CA 1.952 54.007 52.037 0.029 0.000 0.627 383 A CB -0.535 18.481 19.000 0.026 0.000 0.818 383 A HN 0.366 nan 8.150 nan 0.000 0.445 384 V N -0.432 119.491 119.914 0.015 0.000 2.307 384 V HA -0.202 3.918 4.120 0.001 0.000 0.245 384 V C 2.416 178.528 176.094 0.029 0.000 1.045 384 V CA 1.664 63.969 62.300 0.008 0.000 1.024 384 V CB -0.852 30.949 31.823 -0.037 0.000 0.651 384 V HN 0.467 nan 8.190 nan 0.000 0.449 385 L N 0.952 122.199 121.223 0.040 0.000 2.137 385 L HA -0.142 4.198 4.340 0.001 0.000 0.213 385 L C 2.353 179.253 176.870 0.050 0.000 1.085 385 L CA 2.063 56.936 54.840 0.055 0.000 0.760 385 L CB -1.294 40.805 42.059 0.066 0.000 0.893 385 L HN 0.349 nan 8.230 nan 0.000 0.434 386 A N -1.106 121.739 122.820 0.042 0.000 2.276 386 A HA 0.090 4.410 4.320 0.001 0.000 0.205 386 A C 1.971 179.577 177.584 0.037 0.000 1.234 386 A CA 1.064 53.123 52.037 0.037 0.000 0.797 386 A CB -1.131 17.887 19.000 0.031 0.000 0.769 386 A HN 0.461 nan 8.150 nan 0.000 0.491 387 G N -1.370 107.458 108.800 0.047 0.000 3.159 387 G HA2 0.425 4.385 3.960 0.001 0.000 0.232 387 G HA3 0.425 4.385 3.960 0.001 0.000 0.232 387 G C 0.316 175.251 174.900 0.058 0.000 1.116 387 G CA -0.204 44.925 45.100 0.049 0.000 0.767 387 G HN 0.309 nan 8.290 nan 0.000 0.547 388 L N 0.479 121.742 121.223 0.067 0.000 2.490 388 L HA 0.378 4.718 4.340 0.001 0.000 0.245 388 L C 1.047 177.947 176.870 0.051 0.000 1.185 388 L CA -0.503 54.383 54.840 0.076 0.000 0.813 388 L CB 0.410 42.511 42.059 0.070 0.000 1.233 388 L HN -0.015 nan 8.230 nan 0.000 0.489 389 K N 0.000 120.431 120.400 0.052 0.000 2.780 389 K HA 0.000 4.320 4.320 0.001 0.000 0.191 389 K CA 0.000 56.310 56.287 0.038 0.000 0.838 389 K CB 0.000 32.524 32.500 0.040 0.000 1.064 389 K HN 0.000 nan 8.250 nan 0.000 0.543