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 1zkw_1_A DATA FIRST_RESID 1 DATA SEQUENCE PKINSFNYND PVNDRTILYI KPGGCQEFYK SFNIMKNIWI IPERNVIGTT DATA SEQUENCE PQDFHPPTSL KNGDSSYYDP NYLQSDEEKD RFLKIVTKIF NRINNNLSGG DATA SEQUENCE ILLEELSKAN PYLGNDNTPD NQFHIGDASA VEIKFSNGSQ DILLPNVIIM DATA SEQUENCE GAEPDLFETN SSNISLRNNY MPSNHGFGSI AIVTFSPEYS FRFNDNSMNE DATA SEQUENCE FIQDPALTLM HELIHSLHGL YGAKGITTKY TITQKQNPLI TNIRGTNIEE DATA SEQUENCE FLTFGGTDLN IITSAQSNDI YTNLLADYKK IASKLSKVQV SNPLLNPYKD DATA SEQUENCE VFEAKYGLDK DASGIYSVNI NKFNDIFKKL YSFTEFDLAT KFQVKCAQTY DATA SEQUENCE IGQYKYFKLS NLLNDSIYNI SEGYNINNLK VNFRGQNANL NPRIITPITG DATA SEQUENCE RGLVKKIIRF C 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 1 P HA 0.000 nan 4.420 nan 0.000 0.216 1 P C 0.000 177.302 177.300 0.003 0.000 1.155 1 P CA 0.000 63.106 63.100 0.010 0.000 0.800 1 P CB 0.000 31.713 31.700 0.023 0.000 0.726 2 K N 0.629 121.022 120.400 -0.012 0.000 2.130 2 K HA 0.550 4.870 4.320 0.001 0.000 0.268 2 K C -0.243 176.334 176.600 -0.038 0.000 0.983 2 K CA -0.418 55.852 56.287 -0.029 0.000 0.893 2 K CB 0.742 33.216 32.500 -0.043 0.000 1.066 2 K HN 0.330 nan 8.250 nan 0.000 0.450 3 I N 2.672 123.212 120.570 -0.050 0.000 2.392 3 I HA 0.207 4.377 4.170 0.001 0.000 0.295 3 I C 0.047 176.059 176.117 -0.176 0.000 0.985 3 I CA -0.790 60.463 61.300 -0.078 0.000 1.221 3 I CB 1.149 39.136 38.000 -0.023 0.000 1.366 3 I HN 0.315 nan 8.210 nan 0.000 0.467 4 N N 4.007 122.541 118.700 -0.276 0.000 2.426 4 N HA 0.290 5.030 4.740 0.001 0.000 0.275 4 N C -0.654 174.438 175.510 -0.697 0.000 1.019 4 N CA -0.245 52.492 53.050 -0.523 0.000 0.941 4 N CB 1.635 39.731 38.487 -0.651 0.000 1.123 4 N HN 0.397 nan 8.380 nan 0.000 0.486 5 S N 2.194 117.500 115.700 -0.658 0.000 2.433 5 S HA 0.553 5.023 4.470 0.001 0.000 0.310 5 S C -0.605 173.646 174.600 -0.581 0.000 1.097 5 S CA -0.526 57.382 58.200 -0.487 0.000 1.103 5 S CB 0.144 63.192 63.200 -0.254 0.000 0.992 5 S HN 0.288 nan 8.310 nan 0.000 0.469 6 F N 1.730 121.604 119.950 -0.127 0.000 2.575 6 F HA 0.503 5.030 4.527 0.001 0.000 0.330 6 F C 0.734 176.432 175.800 -0.169 0.000 1.056 6 F CA -1.149 56.776 58.000 -0.125 0.000 0.964 6 F CB 1.127 40.045 39.000 -0.136 0.000 1.258 6 F HN 0.336 nan 8.300 nan 0.000 0.484 7 N N 0.360 119.132 118.700 0.121 0.000 2.405 7 N HA 0.080 4.821 4.740 0.001 0.000 0.299 7 N C 0.433 175.956 175.510 0.021 0.000 1.075 7 N CA -0.463 52.617 53.050 0.050 0.000 0.884 7 N CB 1.372 39.905 38.487 0.077 0.000 1.194 7 N HN 0.686 nan 8.380 nan 0.000 0.491 8 Y N 3.180 123.419 120.300 -0.102 0.000 2.207 8 Y HA -0.260 4.290 4.550 0.001 0.000 0.287 8 Y C 1.813 177.836 175.900 0.206 0.000 1.156 8 Y CA 2.117 60.202 58.100 -0.025 0.000 1.182 8 Y CB -0.041 38.435 38.460 0.026 0.000 0.979 8 Y HN 0.648 nan 8.280 nan 0.000 0.521 9 N N -0.656 118.121 118.700 0.128 0.000 2.550 9 N HA -0.092 4.649 4.740 0.001 0.000 0.186 9 N C -0.498 175.038 175.510 0.045 0.000 1.110 9 N CA 0.736 53.828 53.050 0.069 0.000 0.912 9 N CB -0.760 37.793 38.487 0.111 0.000 0.968 9 N HN 0.118 nan 8.380 nan 0.000 0.448 10 D N 2.749 123.202 120.400 0.088 0.000 2.533 10 D HA 0.032 4.672 4.640 0.001 0.000 0.236 10 D C -2.022 174.291 176.300 0.020 0.000 1.137 10 D CA -0.816 53.241 54.000 0.094 0.000 0.867 10 D CB 0.486 41.400 40.800 0.189 0.000 1.170 10 D HN 0.317 nan 8.370 nan 0.000 0.474 11 P HA -0.035 nan 4.420 nan 0.000 0.269 11 P C -0.152 177.094 177.300 -0.090 0.000 1.209 11 P CA -0.386 62.693 63.100 -0.035 0.000 0.776 11 P CB 0.676 32.373 31.700 -0.005 0.000 0.876 12 V N 3.712 123.546 119.914 -0.133 0.000 2.540 12 V HA -0.093 4.027 4.120 0.001 0.000 0.297 12 V C 1.562 177.602 176.094 -0.090 0.000 1.024 12 V CA 0.739 62.922 62.300 -0.194 0.000 1.105 12 V CB -0.576 31.119 31.823 -0.214 0.000 0.938 12 V HN 0.716 nan 8.190 nan 0.000 0.482 13 N N 1.856 120.507 118.700 -0.081 0.000 2.177 13 N HA 0.087 4.828 4.740 0.001 0.000 0.218 13 N C 0.254 175.762 175.510 -0.002 0.000 1.182 13 N CA -0.089 52.943 53.050 -0.030 0.000 0.882 13 N CB 0.235 38.712 38.487 -0.016 0.000 1.052 13 N HN 0.598 nan 8.380 nan 0.000 0.519 14 D N -0.519 119.906 120.400 0.041 0.000 3.077 14 D HA -0.218 4.423 4.640 0.001 0.000 0.217 14 D C 0.781 177.184 176.300 0.170 0.000 1.162 14 D CA 0.922 55.023 54.000 0.168 0.000 0.943 14 D CB -0.585 40.211 40.800 -0.007 0.000 1.122 14 D HN 0.599 nan 8.370 nan 0.000 0.413 15 R N -1.048 119.525 120.500 0.121 0.000 2.580 15 R HA 0.123 4.463 4.340 0.001 0.000 0.169 15 R C 2.229 178.647 176.300 0.197 0.000 1.399 15 R CA 0.980 57.166 56.100 0.143 0.000 1.206 15 R CB -0.433 29.907 30.300 0.067 0.000 1.215 15 R HN 0.187 nan 8.270 nan 0.000 0.486 16 T N -1.032 113.558 114.554 0.060 0.000 3.037 16 T HA 0.375 4.726 4.350 0.001 0.000 0.251 16 T C 0.885 175.440 174.700 -0.242 0.000 1.079 16 T CA 0.221 62.255 62.100 -0.108 0.000 1.067 16 T CB 0.261 69.113 68.868 -0.027 0.000 0.948 16 T HN -0.031 nan 8.240 nan 0.000 0.496 17 I N 2.590 123.058 120.570 -0.170 0.000 2.439 17 I HA 0.570 4.740 4.170 0.001 0.000 0.285 17 I C -1.081 174.876 176.117 -0.267 0.000 1.021 17 I CA -1.241 59.839 61.300 -0.367 0.000 1.091 17 I CB 1.752 39.451 38.000 -0.501 0.000 1.242 17 I HN 0.177 nan 8.210 nan 0.000 0.439 18 L N 3.973 124.996 121.223 -0.333 0.000 2.947 18 L HA 0.598 4.939 4.340 0.001 0.000 0.272 18 L C -1.761 174.731 176.870 -0.630 0.000 1.071 18 L CA -1.019 53.554 54.840 -0.445 0.000 0.987 18 L CB 0.578 42.544 42.059 -0.155 0.000 1.577 18 L HN 0.201 nan 8.230 nan 0.000 0.373 19 Y N 0.575 120.748 120.300 -0.212 0.000 2.342 19 Y HA 0.833 5.383 4.550 0.001 0.000 0.334 19 Y C -0.131 175.725 175.900 -0.073 0.000 1.067 19 Y CA -0.553 57.467 58.100 -0.135 0.000 1.128 19 Y CB 1.532 39.886 38.460 -0.176 0.000 1.200 19 Y HN 0.348 nan 8.280 nan 0.000 0.464 20 I N 2.881 123.572 120.570 0.201 0.000 2.647 20 I HA 0.366 4.537 4.170 0.001 0.000 0.295 20 I C -0.711 175.466 176.117 0.101 0.000 1.078 20 I CA -1.130 60.244 61.300 0.123 0.000 1.048 20 I CB 2.373 40.346 38.000 -0.044 0.000 1.239 20 I HN 0.460 nan 8.210 nan 0.000 0.421 21 K N 7.420 127.748 120.400 -0.119 0.000 2.473 21 K HA 0.483 4.803 4.320 0.001 0.000 0.246 21 K C -2.689 173.797 176.600 -0.190 0.000 1.011 21 K CA -1.548 54.483 56.287 -0.427 0.000 0.984 21 K CB 1.295 33.136 32.500 -1.097 0.000 1.250 21 K HN 0.151 nan 8.250 nan 0.000 0.454 22 P HA 0.010 nan 4.420 nan 0.000 0.271 22 P C -0.104 177.181 177.300 -0.025 0.000 1.233 22 P CA -0.230 62.876 63.100 0.010 0.000 0.789 22 P CB 0.564 32.322 31.700 0.096 0.000 0.951 23 G N 0.022 108.817 108.800 -0.009 0.000 2.380 23 G HA2 0.344 4.305 3.960 0.001 0.000 0.242 23 G HA3 0.344 4.305 3.960 0.001 0.000 0.242 23 G C 0.925 175.829 174.900 0.007 0.000 1.298 23 G CA 0.250 45.342 45.100 -0.012 0.000 0.878 23 G HN 0.874 nan 8.290 nan 0.000 0.542 24 G N -0.204 108.593 108.800 -0.005 0.000 2.176 24 G HA2 -0.247 3.714 3.960 0.001 0.000 0.253 24 G HA3 -0.247 3.714 3.960 0.001 0.000 0.253 24 G C 0.364 175.273 174.900 0.016 0.000 0.979 24 G CA 0.394 45.502 45.100 0.013 0.000 0.641 24 G HN 1.032 nan 8.290 nan 0.000 0.530 25 C N -0.236 119.056 119.300 -0.014 0.000 2.456 25 C HA 0.687 5.147 4.460 0.001 0.000 0.325 25 C C 0.954 175.864 174.990 -0.133 0.000 1.217 25 C CA -0.532 58.475 59.018 -0.018 0.000 1.687 25 C CB 1.795 29.571 27.740 0.060 0.000 2.270 25 C HN 0.469 nan 8.230 nan 0.000 0.499 26 Q N 0.373 120.096 119.800 -0.129 0.000 2.247 26 Q HA 0.254 4.595 4.340 0.001 0.000 0.204 26 Q C 0.203 176.044 176.000 -0.265 0.000 0.872 26 Q CA 0.449 56.149 55.803 -0.173 0.000 0.951 26 Q CB 0.315 28.997 28.738 -0.093 0.000 1.099 26 Q HN 0.782 nan 8.270 nan 0.000 0.501 27 E N -0.642 119.317 120.200 -0.401 0.000 2.393 27 E HA 0.412 4.763 4.350 0.001 0.000 0.273 27 E C -1.243 174.818 176.600 -0.899 0.000 0.918 27 E CA -0.818 55.258 56.400 -0.541 0.000 0.773 27 E CB 1.174 30.607 29.700 -0.446 0.000 1.275 27 E HN -0.034 nan 8.360 nan 0.000 0.451 28 F N 1.900 121.514 119.950 -0.559 0.000 2.404 28 F HA 0.385 4.913 4.527 0.001 0.000 0.339 28 F C -0.567 174.974 175.800 -0.432 0.000 1.105 28 F CA -0.106 57.631 58.000 -0.438 0.000 1.087 28 F CB 0.705 39.549 39.000 -0.260 0.000 1.143 28 F HN 0.327 nan 8.300 nan 0.000 0.491 29 Y N 1.111 121.583 120.300 0.287 0.000 2.485 29 Y HA 0.348 4.899 4.550 0.001 0.000 0.345 29 Y C -0.011 176.055 175.900 0.276 0.000 0.998 29 Y CA -1.688 56.569 58.100 0.262 0.000 1.059 29 Y CB 1.281 39.840 38.460 0.166 0.000 1.234 29 Y HN 0.396 nan 8.280 nan 0.000 0.461 30 K N 1.730 122.378 120.400 0.414 0.000 2.416 30 K HA 0.380 4.700 4.320 0.001 0.000 0.283 30 K C -0.734 175.795 176.600 -0.118 0.000 1.037 30 K CA 0.305 56.552 56.287 -0.066 0.000 0.995 30 K CB 0.281 32.712 32.500 -0.115 0.000 0.938 30 K HN 0.754 nan 8.250 nan 0.000 0.475 31 S N 3.041 118.494 115.700 -0.412 0.000 2.599 31 S HA 0.616 5.087 4.470 0.001 0.000 0.294 31 S C -1.303 172.968 174.600 -0.548 0.000 1.094 31 S CA -0.723 57.370 58.200 -0.179 0.000 0.931 31 S CB 0.821 64.093 63.200 0.119 0.000 1.093 31 S HN 0.455 nan 8.310 nan 0.000 0.488 32 F N 1.431 121.473 119.950 0.153 0.000 2.539 32 F HA 0.422 4.949 4.527 0.001 0.000 0.318 32 F C 0.202 175.793 175.800 -0.348 0.000 1.135 32 F CA -0.979 56.862 58.000 -0.265 0.000 0.915 32 F CB 1.153 39.952 39.000 -0.335 0.000 1.176 32 F HN 0.402 nan 8.300 nan 0.000 0.440 33 N N 3.734 121.980 118.700 -0.756 0.000 2.663 33 N HA 0.124 4.865 4.740 0.001 0.000 0.250 33 N C 0.948 176.298 175.510 -0.267 0.000 1.129 33 N CA 0.101 52.460 53.050 -1.152 0.000 0.995 33 N CB 0.238 37.718 38.487 -1.677 0.000 1.324 33 N HN 0.842 nan 8.380 nan 0.000 0.512 34 I N 2.405 122.868 120.570 -0.177 0.000 2.335 34 I HA -0.156 4.015 4.170 0.001 0.000 0.251 34 I C 0.548 176.544 176.117 -0.202 0.000 1.129 34 I CA 1.140 62.340 61.300 -0.167 0.000 1.402 34 I CB 0.118 37.844 38.000 -0.456 0.000 1.069 34 I HN 0.627 nan 8.210 nan 0.000 0.424 35 M N -1.777 117.703 119.600 -0.201 0.000 2.895 35 M HA 0.338 4.818 4.480 0.001 0.000 0.271 35 M C -0.496 175.742 176.300 -0.103 0.000 1.174 35 M CA -1.138 54.096 55.300 -0.109 0.000 0.816 35 M CB 0.920 33.512 32.600 -0.013 0.000 1.647 35 M HN -0.376 nan 8.290 nan 0.000 0.506 36 K N 2.328 122.699 120.400 -0.048 0.000 2.401 36 K HA -0.016 4.305 4.320 0.001 0.000 0.267 36 K C -0.093 176.523 176.600 0.027 0.000 1.140 36 K CA 1.582 57.859 56.287 -0.017 0.000 1.199 36 K CB -0.609 31.889 32.500 -0.003 0.000 0.822 36 K HN 0.812 nan 8.250 nan 0.000 0.488 37 N N 1.890 120.634 118.700 0.072 0.000 2.863 37 N HA -0.242 4.498 4.740 0.001 0.000 0.245 37 N C -0.779 174.873 175.510 0.236 0.000 1.001 37 N CA 1.481 54.642 53.050 0.186 0.000 0.901 37 N CB -1.179 37.386 38.487 0.130 0.000 1.124 37 N HN 0.552 nan 8.380 nan 0.000 0.582 38 I N 0.080 120.717 120.570 0.112 0.000 2.436 38 I HA 0.355 4.525 4.170 0.001 0.000 0.289 38 I C -0.506 175.620 176.117 0.015 0.000 1.010 38 I CA -0.616 60.775 61.300 0.152 0.000 1.098 38 I CB 0.968 39.051 38.000 0.139 0.000 1.266 38 I HN -0.102 nan 8.210 nan 0.000 0.434 39 W N 6.485 127.832 121.300 0.078 0.000 2.736 39 W HA 0.626 5.287 4.660 0.001 0.000 0.335 39 W C -0.575 176.012 176.519 0.114 0.000 1.059 39 W CA -0.372 57.022 57.345 0.082 0.000 1.226 39 W CB 1.462 30.966 29.460 0.073 0.000 1.416 39 W HN 0.134 nan 8.180 nan 0.000 0.505 40 I N 4.228 125.014 120.570 0.360 0.000 2.378 40 I HA 0.376 4.546 4.170 0.001 0.000 0.291 40 I C -0.434 175.956 176.117 0.455 0.000 0.992 40 I CA -0.854 60.651 61.300 0.341 0.000 1.154 40 I CB 1.015 39.138 38.000 0.205 0.000 1.315 40 I HN 0.194 nan 8.210 nan 0.000 0.448 41 I N 8.483 129.300 120.570 0.410 0.000 2.405 41 I HA 0.252 4.422 4.170 0.001 0.000 0.280 41 I C -2.050 174.276 176.117 0.348 0.000 1.027 41 I CA -1.733 59.785 61.300 0.364 0.000 1.161 41 I CB 1.422 39.561 38.000 0.231 0.000 1.300 41 I HN 0.304 nan 8.210 nan 0.000 0.463 42 P HA 0.115 nan 4.420 nan 0.000 0.235 42 P C -0.614 176.669 177.300 -0.029 0.000 1.765 42 P CA 0.312 63.626 63.100 0.357 0.000 1.034 42 P CB 0.162 32.111 31.700 0.415 0.000 1.984 43 E N 1.453 121.536 120.200 -0.194 0.000 2.356 43 E HA 0.330 4.680 4.350 0.001 0.000 0.275 43 E C 0.160 176.528 176.600 -0.386 0.000 0.904 43 E CA -1.011 55.168 56.400 -0.367 0.000 0.757 43 E CB 1.849 31.175 29.700 -0.623 0.000 1.232 43 E HN 0.155 nan 8.360 nan 0.000 0.442 44 R N 1.541 121.819 120.500 -0.370 0.000 2.623 44 R HA 0.074 4.414 4.340 0.001 0.000 0.271 44 R C 0.415 176.642 176.300 -0.121 0.000 1.043 44 R CA -0.154 55.812 56.100 -0.224 0.000 1.083 44 R CB -0.018 30.148 30.300 -0.223 0.000 0.974 44 R HN 0.364 nan 8.270 nan 0.000 0.436 45 N N 2.873 121.592 118.700 0.033 0.000 2.421 45 N HA -0.018 4.723 4.740 0.001 0.000 0.260 45 N C 0.874 176.519 175.510 0.225 0.000 1.173 45 N CA -0.031 53.066 53.050 0.079 0.000 0.960 45 N CB 0.687 39.230 38.487 0.094 0.000 1.273 45 N HN 0.425 nan 8.380 nan 0.000 0.497 46 V N 2.286 122.302 119.914 0.169 0.000 3.608 46 V HA 0.258 4.378 4.120 0.001 0.000 0.269 46 V C 1.164 177.376 176.094 0.196 0.000 1.245 46 V CA -0.073 62.386 62.300 0.264 0.000 1.138 46 V CB -0.676 31.204 31.823 0.094 0.000 0.841 46 V HN 0.405 nan 8.190 nan 0.000 0.451 47 I N 3.125 123.778 120.570 0.138 0.000 2.906 47 I HA 0.239 4.410 4.170 0.001 0.000 0.301 47 I C 1.544 177.717 176.117 0.092 0.000 1.221 47 I CA 1.655 63.017 61.300 0.103 0.000 1.435 47 I CB -0.319 37.733 38.000 0.086 0.000 1.345 47 I HN 0.545 nan 8.210 nan 0.000 0.558 48 G N 3.929 112.775 108.800 0.076 0.000 2.295 48 G HA2 -0.229 3.732 3.960 0.001 0.000 0.287 48 G HA3 -0.229 3.732 3.960 0.001 0.000 0.287 48 G C 0.111 175.050 174.900 0.066 0.000 1.055 48 G CA 0.489 45.626 45.100 0.061 0.000 0.922 48 G HN 1.032 nan 8.290 nan 0.000 0.503 49 T N -3.522 111.094 114.554 0.103 0.000 2.754 49 T HA 0.872 5.222 4.350 0.001 0.000 0.296 49 T C -0.329 174.464 174.700 0.156 0.000 1.205 49 T CA 0.327 62.504 62.100 0.128 0.000 1.009 49 T CB 2.440 71.431 68.868 0.204 0.000 1.368 49 T HN 1.601 nan 8.240 nan 0.000 0.509 50 T N -1.966 112.695 114.554 0.179 0.000 2.912 50 T HA 0.596 4.947 4.350 0.001 0.000 0.299 50 T C -2.383 172.456 174.700 0.232 0.000 1.052 50 T CA -1.846 60.348 62.100 0.155 0.000 0.996 50 T CB 1.470 70.396 68.868 0.096 0.000 1.070 50 T HN 0.311 nan 8.240 nan 0.000 0.465 51 P HA -0.236 nan 4.420 nan 0.000 0.222 51 P C 1.589 179.065 177.300 0.293 0.000 1.154 51 P CA 1.335 64.539 63.100 0.173 0.000 0.874 51 P CB 0.087 31.842 31.700 0.093 0.000 0.787 52 Q N -1.214 118.729 119.800 0.238 0.000 2.297 52 Q HA -0.099 4.242 4.340 0.001 0.000 0.204 52 Q C 1.541 177.674 176.000 0.223 0.000 0.962 52 Q CA 1.051 57.002 55.803 0.247 0.000 0.879 52 Q CB -0.795 28.002 28.738 0.099 0.000 0.947 52 Q HN 0.394 nan 8.270 nan 0.000 0.462 53 D N -0.206 120.313 120.400 0.197 0.000 2.218 53 D HA -0.118 4.523 4.640 0.001 0.000 0.204 53 D C 1.130 177.453 176.300 0.039 0.000 0.976 53 D CA 0.749 54.793 54.000 0.073 0.000 0.853 53 D CB -0.159 40.639 40.800 -0.004 0.000 0.939 53 D HN 0.248 nan 8.370 nan 0.000 0.481 54 F N 0.210 120.205 119.950 0.075 0.000 2.780 54 F HA 0.018 4.546 4.527 0.001 0.000 0.299 54 F C 1.312 177.102 175.800 -0.016 0.000 1.146 54 F CA 0.274 58.301 58.000 0.045 0.000 1.428 54 F CB -0.114 38.844 39.000 -0.070 0.000 1.115 54 F HN -0.085 nan 8.300 nan 0.000 0.583 55 H N 0.786 119.935 119.070 0.131 0.000 2.525 55 H HA 0.179 4.735 4.556 0.001 0.000 0.339 55 H C -2.050 173.152 175.328 -0.211 0.000 1.109 55 H CA -1.945 54.103 56.048 -0.001 0.000 1.352 55 H CB 0.772 30.523 29.762 -0.017 0.000 1.461 55 H HN -0.258 nan 8.280 nan 0.000 0.533 56 P HA -0.012 nan 4.420 nan 0.000 0.258 56 P C -1.886 175.217 177.300 -0.329 0.000 1.187 56 P CA -0.689 62.230 63.100 -0.302 0.000 0.767 56 P CB 0.245 31.885 31.700 -0.099 0.000 0.770 57 P HA -0.068 nan 4.420 nan 0.000 0.222 57 P C 0.296 177.482 177.300 -0.190 0.000 1.147 57 P CA 1.385 64.284 63.100 -0.337 0.000 0.790 57 P CB 0.433 31.898 31.700 -0.393 0.000 0.780 58 T N -3.809 110.643 114.554 -0.171 0.000 2.821 58 T HA 0.456 4.807 4.350 0.001 0.000 0.306 58 T C 0.426 175.099 174.700 -0.046 0.000 1.313 58 T CA -0.379 61.673 62.100 -0.080 0.000 1.012 58 T CB 1.143 69.982 68.868 -0.049 0.000 1.298 58 T HN -0.355 nan 8.240 nan 0.000 0.502 59 S N 1.157 116.849 115.700 -0.013 0.000 2.998 59 S HA 0.189 4.659 4.470 0.001 0.000 0.208 59 S C 1.852 176.473 174.600 0.035 0.000 0.876 59 S CA -0.040 58.168 58.200 0.013 0.000 0.836 59 S CB -0.475 62.732 63.200 0.013 0.000 0.817 59 S HN 0.539 nan 8.310 nan 0.000 0.631 60 L N 1.778 123.018 121.223 0.029 0.000 2.089 60 L HA -0.052 4.289 4.340 0.001 0.000 0.213 60 L C 0.866 177.764 176.870 0.047 0.000 1.079 60 L CA 1.780 56.643 54.840 0.037 0.000 0.758 60 L CB -0.522 41.554 42.059 0.028 0.000 0.891 60 L HN 0.177 nan 8.230 nan 0.000 0.433 61 K N 0.110 120.535 120.400 0.043 0.000 2.762 61 K HA 0.240 4.561 4.320 0.001 0.000 0.180 61 K C -0.571 176.068 176.600 0.066 0.000 1.067 61 K CA -0.208 56.112 56.287 0.054 0.000 0.973 61 K CB 0.405 32.930 32.500 0.042 0.000 1.290 61 K HN 0.035 nan 8.250 nan 0.000 0.604 62 N N -0.249 118.508 118.700 0.095 0.000 2.443 62 N HA 0.359 5.100 4.740 0.001 0.000 0.269 62 N C 0.432 176.071 175.510 0.215 0.000 0.985 62 N CA 0.212 53.345 53.050 0.138 0.000 0.921 62 N CB 1.522 40.084 38.487 0.124 0.000 1.195 62 N HN 0.466 nan 8.380 nan 0.000 0.492 63 G N 2.572 111.494 108.800 0.203 0.000 2.192 63 G HA2 -0.202 3.759 3.960 0.001 0.000 0.193 63 G HA3 -0.202 3.759 3.960 0.001 0.000 0.193 63 G C 0.396 175.456 174.900 0.266 0.000 0.999 63 G CA 0.157 45.359 45.100 0.171 0.000 0.659 63 G HN 0.578 nan 8.290 nan 0.000 0.503 64 D N 0.718 121.231 120.400 0.189 0.000 2.144 64 D HA 0.027 4.668 4.640 0.001 0.000 0.207 64 D C 2.653 179.058 176.300 0.176 0.000 0.970 64 D CA 1.981 56.067 54.000 0.143 0.000 0.853 64 D CB -0.014 40.839 40.800 0.088 0.000 1.007 64 D HN 0.607 nan 8.370 nan 0.000 0.469 65 S N -0.784 115.022 115.700 0.178 0.000 2.539 65 S HA 0.116 4.587 4.470 0.001 0.000 0.226 65 S C 0.829 175.563 174.600 0.224 0.000 1.054 65 S CA -0.086 58.205 58.200 0.152 0.000 0.910 65 S CB 0.532 63.777 63.200 0.076 0.000 0.818 65 S HN 0.173 nan 8.310 nan 0.000 0.490 66 S N -0.256 115.545 115.700 0.168 0.000 2.618 66 S HA 0.725 5.196 4.470 0.001 0.000 0.277 66 S C -1.747 172.626 174.600 -0.377 0.000 1.138 66 S CA -0.726 57.425 58.200 -0.082 0.000 0.844 66 S CB 1.564 64.755 63.200 -0.016 0.000 1.127 66 S HN 0.391 nan 8.310 nan 0.000 0.474 67 Y N 0.791 120.415 120.300 -1.126 0.000 2.354 67 Y HA 0.626 5.177 4.550 0.001 0.000 0.330 67 Y C -2.133 173.309 175.900 -0.764 0.000 1.011 67 Y CA -1.293 56.227 58.100 -0.965 0.000 1.099 67 Y CB 1.070 38.570 38.460 -1.600 0.000 1.179 67 Y HN 0.804 nan 8.280 nan 0.000 0.442 68 Y N 4.035 123.850 120.300 -0.808 0.000 2.446 68 Y HA 0.523 5.073 4.550 0.001 0.000 0.338 68 Y C -0.278 175.175 175.900 -0.745 0.000 1.055 68 Y CA -0.696 57.014 58.100 -0.650 0.000 1.101 68 Y CB 1.786 40.034 38.460 -0.353 0.000 1.221 68 Y HN 0.530 nan 8.280 nan 0.000 0.460 69 D N 3.757 123.947 120.400 -0.350 0.000 2.474 69 D HA 0.116 4.756 4.640 0.001 0.000 0.234 69 D C -2.303 173.956 176.300 -0.067 0.000 1.323 69 D CA -1.558 52.298 54.000 -0.239 0.000 0.915 69 D CB 1.482 42.102 40.800 -0.300 0.000 1.487 69 D HN 0.203 nan 8.370 nan 0.000 0.524 70 P HA -0.105 nan 4.420 nan 0.000 0.221 70 P C 0.645 177.886 177.300 -0.099 0.000 1.145 70 P CA 0.848 63.889 63.100 -0.098 0.000 0.795 70 P CB 0.411 31.882 31.700 -0.382 0.000 0.775 71 N N -1.853 116.813 118.700 -0.056 0.000 2.446 71 N HA -0.073 4.668 4.740 0.001 0.000 0.179 71 N C 0.532 176.047 175.510 0.008 0.000 1.054 71 N CA -0.338 52.692 53.050 -0.032 0.000 0.905 71 N CB -0.299 38.186 38.487 -0.005 0.000 0.973 71 N HN 0.122 nan 8.380 nan 0.000 0.448 72 Y N 2.022 122.274 120.300 -0.080 0.000 2.712 72 Y HA -0.033 4.517 4.550 0.001 0.000 0.333 72 Y C 0.859 176.703 175.900 -0.094 0.000 1.225 72 Y CA -0.147 57.917 58.100 -0.060 0.000 1.499 72 Y CB 0.128 38.558 38.460 -0.051 0.000 1.288 72 Y HN 0.046 nan 8.280 nan 0.000 0.575 73 L N 5.023 125.815 121.223 -0.719 0.000 3.608 73 L HA -0.356 3.984 4.340 0.001 0.000 0.422 73 L C 0.277 176.902 176.870 -0.407 0.000 1.260 73 L CA 0.433 54.827 54.840 -0.743 0.000 0.889 73 L CB -0.463 40.914 42.059 -1.136 0.000 1.821 73 L HN 0.786 nan 8.230 nan 0.000 0.884 74 Q N -0.975 118.676 119.800 -0.249 0.000 2.387 74 Q HA 0.183 4.524 4.340 0.001 0.000 0.212 74 Q C 1.260 177.182 176.000 -0.130 0.000 0.925 74 Q CA 1.160 56.858 55.803 -0.174 0.000 0.901 74 Q CB 0.315 28.981 28.738 -0.120 0.000 1.020 74 Q HN 0.746 nan 8.270 nan 0.000 0.545 75 S N 0.927 116.562 115.700 -0.108 0.000 2.603 75 S HA 0.141 4.612 4.470 0.001 0.000 0.268 75 S C 0.496 175.021 174.600 -0.125 0.000 1.317 75 S CA -0.446 57.709 58.200 -0.075 0.000 1.012 75 S CB 1.045 64.223 63.200 -0.037 0.000 0.926 75 S HN -0.070 nan 8.310 nan 0.000 0.539 76 D N 0.773 121.127 120.400 -0.077 0.000 2.144 76 D HA -0.082 4.558 4.640 0.001 0.000 0.199 76 D C 1.817 178.038 176.300 -0.130 0.000 0.984 76 D CA 1.550 55.474 54.000 -0.126 0.000 0.834 76 D CB -0.292 40.577 40.800 0.116 0.000 0.955 76 D HN 0.852 nan 8.370 nan 0.000 0.465 77 E N 1.210 121.385 120.200 -0.042 0.000 2.085 77 E HA -0.195 4.156 4.350 0.001 0.000 0.194 77 E C 1.618 178.193 176.600 -0.041 0.000 0.994 77 E CA 1.408 57.800 56.400 -0.014 0.000 0.801 77 E CB -0.113 29.593 29.700 0.009 0.000 0.743 77 E HN 0.338 nan 8.360 nan 0.000 0.453 78 E N 0.018 120.173 120.200 -0.075 0.000 2.152 78 E HA -0.103 4.248 4.350 0.001 0.000 0.192 78 E C 2.059 178.593 176.600 -0.111 0.000 0.983 78 E CA 0.851 57.208 56.400 -0.071 0.000 0.818 78 E CB -0.020 29.613 29.700 -0.111 0.000 0.758 78 E HN 0.244 nan 8.360 nan 0.000 0.467 79 K N 0.774 121.024 120.400 -0.249 0.000 2.097 79 K HA -0.158 4.163 4.320 0.001 0.000 0.205 79 K C 1.802 178.286 176.600 -0.194 0.000 1.050 79 K CA 1.419 57.502 56.287 -0.341 0.000 0.938 79 K CB -0.052 31.920 32.500 -0.880 0.000 0.718 79 K HN 0.020 nan 8.250 nan 0.000 0.442 80 D N 0.802 121.109 120.400 -0.156 0.000 2.144 80 D HA -0.144 4.497 4.640 0.001 0.000 0.200 80 D C 1.995 178.299 176.300 0.007 0.000 0.978 80 D CA 0.934 54.939 54.000 0.008 0.000 0.833 80 D CB 0.183 41.026 40.800 0.072 0.000 0.961 80 D HN 0.046 nan 8.370 nan 0.000 0.470 81 R N -0.849 119.663 120.500 0.020 0.000 2.070 81 R HA -0.169 4.171 4.340 0.001 0.000 0.233 81 R C 2.207 178.548 176.300 0.068 0.000 1.137 81 R CA 1.377 57.505 56.100 0.046 0.000 0.945 81 R CB -0.688 29.654 30.300 0.070 0.000 0.845 81 R HN 0.264 nan 8.270 nan 0.000 0.430 82 F N 1.436 121.362 119.950 -0.039 0.000 2.126 82 F HA -0.235 4.293 4.527 0.001 0.000 0.299 82 F C 1.920 177.715 175.800 -0.008 0.000 1.096 82 F CA 1.535 59.522 58.000 -0.021 0.000 1.255 82 F CB -0.528 38.439 39.000 -0.055 0.000 0.997 82 F HN 0.150 nan 8.300 nan 0.000 0.479 83 L N 0.885 122.042 121.223 -0.110 0.000 2.083 83 L HA -0.176 4.164 4.340 0.001 0.000 0.209 83 L C 2.219 178.971 176.870 -0.197 0.000 1.083 83 L CA 1.902 56.617 54.840 -0.208 0.000 0.752 83 L CB -0.917 41.047 42.059 -0.158 0.000 0.899 83 L HN 0.088 nan 8.230 nan 0.000 0.433 84 K N -0.607 119.722 120.400 -0.119 0.000 2.103 84 K HA -0.053 4.267 4.320 0.001 0.000 0.204 84 K C 2.081 178.635 176.600 -0.077 0.000 1.052 84 K CA 1.583 57.821 56.287 -0.081 0.000 0.945 84 K CB -0.173 32.304 32.500 -0.038 0.000 0.722 84 K HN 0.376 nan 8.250 nan 0.000 0.443 85 I N 0.534 121.039 120.570 -0.108 0.000 2.315 85 I HA -0.233 3.938 4.170 0.001 0.000 0.248 85 I C 2.095 178.167 176.117 -0.075 0.000 1.117 85 I CA 0.876 62.123 61.300 -0.089 0.000 1.404 85 I CB -0.104 37.831 38.000 -0.108 0.000 1.071 85 I HN -0.085 nan 8.210 nan 0.000 0.419 86 V N 0.357 120.154 119.914 -0.196 0.000 2.379 86 V HA -0.232 3.889 4.120 0.001 0.000 0.245 86 V C 2.482 178.661 176.094 0.142 0.000 1.044 86 V CA 2.262 64.563 62.300 0.001 0.000 1.036 86 V CB -0.870 30.828 31.823 -0.209 0.000 0.664 86 V HN 0.441 nan 8.190 nan 0.000 0.453 87 T N -0.288 114.253 114.554 -0.022 0.000 2.746 87 T HA -0.261 4.090 4.350 0.001 0.000 0.267 87 T C 1.942 176.693 174.700 0.085 0.000 1.039 87 T CA 1.913 64.006 62.100 -0.012 0.000 1.142 87 T CB -0.194 68.619 68.868 -0.091 0.000 0.866 87 T HN 0.454 nan 8.240 nan 0.000 0.444 88 K N 0.720 121.160 120.400 0.067 0.000 2.026 88 K HA -0.025 4.295 4.320 0.001 0.000 0.208 88 K C 2.232 178.917 176.600 0.143 0.000 1.048 88 K CA 1.259 57.597 56.287 0.084 0.000 0.929 88 K CB -0.314 32.234 32.500 0.080 0.000 0.713 88 K HN 0.289 nan 8.250 nan 0.000 0.439 89 I N 0.301 120.991 120.570 0.200 0.000 2.286 89 I HA -0.252 3.918 4.170 0.001 0.000 0.248 89 I C 1.893 178.100 176.117 0.151 0.000 1.115 89 I CA 1.046 62.472 61.300 0.210 0.000 1.392 89 I CB -0.187 37.983 38.000 0.283 0.000 1.065 89 I HN 0.128 nan 8.210 nan 0.000 0.418 90 F N 1.182 121.158 119.950 0.043 0.000 2.134 90 F HA -0.215 4.312 4.527 0.001 0.000 0.299 90 F C 2.394 178.201 175.800 0.012 0.000 1.097 90 F CA 1.448 59.457 58.000 0.015 0.000 1.264 90 F CB -0.534 38.464 39.000 -0.004 0.000 1.001 90 F HN 0.122 nan 8.300 nan 0.000 0.479 91 N N -0.121 118.688 118.700 0.182 0.000 2.244 91 N HA -0.148 4.593 4.740 0.001 0.000 0.183 91 N C 1.999 177.546 175.510 0.061 0.000 1.016 91 N CA 0.768 53.871 53.050 0.087 0.000 0.866 91 N CB -0.327 38.185 38.487 0.042 0.000 0.980 91 N HN 0.277 nan 8.380 nan 0.000 0.430 92 R N 0.945 121.488 120.500 0.072 0.000 2.075 92 R HA 0.082 4.422 4.340 0.001 0.000 0.232 92 R C 2.144 178.560 176.300 0.193 0.000 1.126 92 R CA 0.848 56.996 56.100 0.081 0.000 0.963 92 R CB -0.208 30.128 30.300 0.061 0.000 0.858 92 R HN 0.097 nan 8.270 nan 0.000 0.435 93 I N 1.042 121.695 120.570 0.139 0.000 2.286 93 I HA -0.228 3.943 4.170 0.001 0.000 0.248 93 I C 1.731 177.954 176.117 0.177 0.000 1.115 93 I CA 1.210 62.621 61.300 0.185 0.000 1.392 93 I CB -0.301 37.627 38.000 -0.120 0.000 1.065 93 I HN 0.267 nan 8.210 nan 0.000 0.418 94 N N 0.777 119.522 118.700 0.076 0.000 2.461 94 N HA -0.131 4.609 4.740 0.001 0.000 0.188 94 N C 1.288 176.800 175.510 0.004 0.000 1.134 94 N CA 0.459 53.533 53.050 0.041 0.000 0.878 94 N CB -0.309 38.207 38.487 0.049 0.000 0.972 94 N HN 0.267 nan 8.380 nan 0.000 0.456 95 N N -0.421 118.275 118.700 -0.006 0.000 2.336 95 N HA -0.065 4.676 4.740 0.001 0.000 0.189 95 N C -0.660 174.753 175.510 -0.161 0.000 1.113 95 N CA 0.156 53.166 53.050 -0.066 0.000 0.858 95 N CB 0.093 38.547 38.487 -0.054 0.000 0.970 95 N HN 0.137 nan 8.380 nan 0.000 0.471 96 N N 0.983 119.546 118.700 -0.229 0.000 2.314 96 N HA 0.148 4.889 4.740 0.001 0.000 0.294 96 N C 1.199 176.586 175.510 -0.205 0.000 1.029 96 N CA -0.366 52.441 53.050 -0.404 0.000 0.845 96 N CB 1.708 39.518 38.487 -1.129 0.000 1.321 96 N HN -0.025 nan 8.380 nan 0.000 0.481 97 L N 1.706 122.836 121.223 -0.156 0.000 2.051 97 L HA -0.226 4.115 4.340 0.001 0.000 0.214 97 L C 2.149 179.013 176.870 -0.011 0.000 1.076 97 L CA 1.281 56.080 54.840 -0.069 0.000 0.758 97 L CB -0.430 41.590 42.059 -0.064 0.000 0.890 97 L HN 0.518 nan 8.230 nan 0.000 0.433 98 S N -0.069 115.626 115.700 -0.008 0.000 2.368 98 S HA -0.125 4.345 4.470 0.001 0.000 0.225 98 S C 2.016 176.752 174.600 0.227 0.000 1.030 98 S CA 1.224 59.499 58.200 0.126 0.000 0.999 98 S CB -0.572 62.712 63.200 0.139 0.000 0.844 98 S HN 0.633 nan 8.310 nan 0.000 0.459 99 G N 1.135 110.065 108.800 0.217 0.000 2.408 99 G HA2 -0.016 3.945 3.960 0.001 0.000 0.217 99 G HA3 -0.016 3.945 3.960 0.001 0.000 0.217 99 G C 1.429 176.375 174.900 0.076 0.000 1.150 99 G CA 0.843 46.086 45.100 0.237 0.000 0.776 99 G HN 0.556 nan 8.290 nan 0.000 0.542 100 G N 1.130 109.963 108.800 0.055 0.000 2.422 100 G HA2 -0.153 3.808 3.960 0.001 0.000 0.218 100 G HA3 -0.153 3.808 3.960 0.001 0.000 0.218 100 G C 1.659 176.582 174.900 0.038 0.000 1.146 100 G CA 0.802 45.919 45.100 0.028 0.000 0.769 100 G HN 0.307 nan 8.290 nan 0.000 0.547 101 I N 0.557 121.178 120.570 0.084 0.000 2.226 101 I HA -0.100 4.071 4.170 0.001 0.000 0.245 101 I C 2.645 178.835 176.117 0.121 0.000 1.100 101 I CA 0.788 62.170 61.300 0.137 0.000 1.374 101 I CB -1.074 37.060 38.000 0.224 0.000 1.057 101 I HN 0.161 nan 8.210 nan 0.000 0.413 102 L N 0.983 122.211 121.223 0.008 0.000 2.012 102 L HA -0.177 4.163 4.340 0.001 0.000 0.210 102 L C 2.402 179.123 176.870 -0.248 0.000 1.073 102 L CA 1.828 56.409 54.840 -0.431 0.000 0.748 102 L CB -0.709 40.969 42.059 -0.635 0.000 0.891 102 L HN 0.114 nan 8.230 nan 0.000 0.431 103 L N -0.766 120.377 121.223 -0.133 0.000 2.093 103 L HA -0.172 4.169 4.340 0.001 0.000 0.208 103 L C 2.559 179.420 176.870 -0.016 0.000 1.085 103 L CA 1.333 56.132 54.840 -0.069 0.000 0.755 103 L CB -0.646 41.400 42.059 -0.020 0.000 0.904 103 L HN 0.332 nan 8.230 nan 0.000 0.435 104 E N 0.387 120.587 120.200 -0.000 0.000 2.110 104 E HA -0.214 4.137 4.350 0.001 0.000 0.193 104 E C 2.050 178.667 176.600 0.028 0.000 0.988 104 E CA 1.219 57.631 56.400 0.020 0.000 0.804 104 E CB 0.065 29.782 29.700 0.030 0.000 0.745 104 E HN 0.282 nan 8.360 nan 0.000 0.458 105 E N 0.254 120.470 120.200 0.027 0.000 2.047 105 E HA -0.125 4.225 4.350 0.001 0.000 0.191 105 E C 2.332 178.972 176.600 0.066 0.000 0.987 105 E CA 0.828 57.265 56.400 0.062 0.000 0.799 105 E CB -0.429 29.305 29.700 0.057 0.000 0.752 105 E HN 0.350 nan 8.360 nan 0.000 0.449 106 L N 1.494 122.720 121.223 0.005 0.000 2.081 106 L HA -0.209 4.132 4.340 0.001 0.000 0.212 106 L C 2.526 179.423 176.870 0.045 0.000 1.080 106 L CA 1.647 56.499 54.840 0.021 0.000 0.754 106 L CB -0.531 41.516 42.059 -0.019 0.000 0.893 106 L HN 0.138 nan 8.230 nan 0.000 0.433 107 S N -1.156 114.567 115.700 0.038 0.000 2.515 107 S HA -0.097 4.373 4.470 0.001 0.000 0.231 107 S C 1.609 176.219 174.600 0.017 0.000 0.987 107 S CA 0.533 58.755 58.200 0.037 0.000 0.936 107 S CB -0.102 63.115 63.200 0.029 0.000 0.766 107 S HN 0.421 nan 8.310 nan 0.000 0.528 108 K N 0.610 121.021 120.400 0.018 0.000 2.387 108 K HA 0.404 4.725 4.320 0.001 0.000 0.203 108 K C 0.613 177.185 176.600 -0.047 0.000 1.030 108 K CA 0.355 56.634 56.287 -0.012 0.000 1.099 108 K CB 0.587 33.091 32.500 0.007 0.000 0.863 108 K HN 0.365 nan 8.250 nan 0.000 0.529 109 A N 1.712 124.511 122.820 -0.035 0.000 2.929 109 A HA 0.108 4.429 4.320 0.001 0.000 0.279 109 A C -0.561 176.939 177.584 -0.141 0.000 1.418 109 A CA -0.508 51.414 52.037 -0.192 0.000 1.035 109 A CB -0.695 18.284 19.000 -0.034 0.000 1.047 109 A HN 0.190 nan 8.150 nan 0.000 0.609 110 N N 2.027 120.697 118.700 -0.050 0.000 2.294 110 N HA 0.149 4.889 4.740 0.001 0.000 0.263 110 N C -2.845 172.789 175.510 0.207 0.000 1.281 110 N CA -0.305 52.795 53.050 0.084 0.000 0.846 110 N CB -0.078 38.461 38.487 0.087 0.000 1.061 110 N HN 0.228 nan 8.380 nan 0.000 0.478 111 P HA -0.048 nan 4.420 nan 0.000 0.268 111 P C -0.443 177.031 177.300 0.289 0.000 1.204 111 P CA -0.046 63.182 63.100 0.214 0.000 0.768 111 P CB 0.208 31.998 31.700 0.150 0.000 0.842 112 Y N 3.523 123.884 120.300 0.102 0.000 2.578 112 Y HA 0.022 4.572 4.550 0.001 0.000 0.339 112 Y C 0.386 176.170 175.900 -0.194 0.000 1.231 112 Y CA 0.289 58.188 58.100 -0.334 0.000 1.461 112 Y CB 0.142 38.513 38.460 -0.148 0.000 1.323 112 Y HN 0.204 nan 8.280 nan 0.000 0.590 113 L N 6.979 127.521 121.223 -1.135 0.000 2.399 113 L HA 0.427 4.767 4.340 0.001 0.000 0.257 113 L C 0.561 177.205 176.870 -0.376 0.000 1.236 113 L CA 0.296 54.757 54.840 -0.632 0.000 1.144 113 L CB -1.101 40.509 42.059 -0.748 0.000 1.379 113 L HN 0.923 nan 8.230 nan 0.000 0.414 114 G N 1.705 110.470 108.800 -0.059 0.000 2.369 114 G HA2 0.199 4.160 3.960 0.001 0.000 0.293 114 G HA3 0.199 4.160 3.960 0.001 0.000 0.293 114 G C -1.768 173.026 174.900 -0.177 0.000 1.301 114 G CA -0.381 44.765 45.100 0.077 0.000 0.913 114 G HN 0.592 nan 8.290 nan 0.000 0.540 115 N N -2.455 115.921 118.700 -0.541 0.000 3.441 115 N HA 0.306 5.047 4.740 0.001 0.000 0.313 115 N C 0.038 175.076 175.510 -0.787 0.000 1.526 115 N CA 0.021 52.211 53.050 -1.435 0.000 0.871 115 N CB 0.112 38.276 38.487 -0.539 0.000 1.779 115 N HN 0.276 nan 8.380 nan 0.000 0.529 116 D N -0.698 119.395 120.400 -0.511 0.000 2.265 116 D HA -0.092 4.548 4.640 0.001 0.000 0.208 116 D C -0.100 176.004 176.300 -0.325 0.000 0.977 116 D CA 1.306 55.161 54.000 -0.242 0.000 0.871 116 D CB -0.450 40.240 40.800 -0.183 0.000 0.925 116 D HN 0.554 nan 8.370 nan 0.000 0.485 117 N N -0.264 118.171 118.700 -0.441 0.000 2.238 117 N HA 0.026 4.766 4.740 0.001 0.000 0.222 117 N C -0.320 175.022 175.510 -0.279 0.000 1.133 117 N CA -0.075 52.757 53.050 -0.362 0.000 0.854 117 N CB 0.855 39.071 38.487 -0.452 0.000 1.041 117 N HN 0.036 nan 8.380 nan 0.000 0.510 118 T N -1.863 112.545 114.554 -0.243 0.000 2.893 118 T HA 0.395 4.746 4.350 0.001 0.000 0.291 118 T C -3.036 171.591 174.700 -0.121 0.000 1.028 118 T CA -2.283 59.687 62.100 -0.217 0.000 0.995 118 T CB 2.245 70.992 68.868 -0.201 0.000 1.051 118 T HN -0.198 nan 8.240 nan 0.000 0.470 119 P HA 0.134 nan 4.420 nan 0.000 0.261 119 P C 0.010 177.305 177.300 -0.008 0.000 1.183 119 P CA 0.074 63.143 63.100 -0.051 0.000 0.761 119 P CB 0.585 32.255 31.700 -0.050 0.000 0.785 120 D N 2.300 122.702 120.400 0.004 0.000 2.182 120 D HA -0.180 4.461 4.640 0.001 0.000 0.201 120 D C 1.543 177.854 176.300 0.019 0.000 0.986 120 D CA 1.466 55.487 54.000 0.035 0.000 0.847 120 D CB -0.641 40.176 40.800 0.028 0.000 0.942 120 D HN 0.639 nan 8.370 nan 0.000 0.467 121 N N 0.266 118.962 118.700 -0.007 0.000 2.609 121 N HA -0.141 4.599 4.740 0.001 0.000 0.190 121 N C 0.297 175.765 175.510 -0.070 0.000 1.157 121 N CA 0.067 53.098 53.050 -0.032 0.000 0.918 121 N CB 0.039 38.512 38.487 -0.024 0.000 0.978 121 N HN 0.334 nan 8.380 nan 0.000 0.448 122 Q N -1.155 118.610 119.800 -0.057 0.000 2.511 122 Q HA 0.324 4.665 4.340 0.001 0.000 0.289 122 Q C -1.623 174.373 176.000 -0.006 0.000 1.021 122 Q CA -0.969 54.785 55.803 -0.081 0.000 0.785 122 Q CB 0.765 29.499 28.738 -0.007 0.000 1.472 122 Q HN -0.101 nan 8.270 nan 0.000 0.411 123 F N 2.168 122.103 119.950 -0.025 0.000 2.368 123 F HA 0.272 4.799 4.527 0.001 0.000 0.362 123 F C -0.047 175.712 175.800 -0.069 0.000 1.137 123 F CA -0.501 57.430 58.000 -0.115 0.000 1.161 123 F CB 0.072 38.978 39.000 -0.156 0.000 1.265 123 F HN 0.620 nan 8.300 nan 0.000 0.530 124 H N 3.923 123.024 119.070 0.053 0.000 2.580 124 H HA 0.552 5.109 4.556 0.001 0.000 0.322 124 H C -0.671 174.627 175.328 -0.049 0.000 1.082 124 H CA -0.346 55.699 56.048 -0.006 0.000 1.383 124 H CB 0.688 30.437 29.762 -0.022 0.000 1.450 124 H HN 0.504 nan 8.280 nan 0.000 0.505 125 I N 5.382 125.561 120.570 -0.652 0.000 2.378 125 I HA 0.488 4.658 4.170 0.001 0.000 0.291 125 I C 0.700 176.404 176.117 -0.689 0.000 0.992 125 I CA -0.228 60.769 61.300 -0.505 0.000 1.154 125 I CB 1.621 39.461 38.000 -0.267 0.000 1.315 125 I HN 0.767 nan 8.210 nan 0.000 0.448 126 G N 3.392 111.948 108.800 -0.407 0.000 2.870 126 G HA2 0.194 4.154 3.960 0.001 0.000 0.299 126 G HA3 0.194 4.154 3.960 0.001 0.000 0.299 126 G C -0.095 174.763 174.900 -0.070 0.000 1.324 126 G CA -0.252 44.727 45.100 -0.202 0.000 0.808 126 G HN 0.457 nan 8.290 nan 0.000 0.535 127 D N 0.091 120.488 120.400 -0.004 0.000 2.309 127 D HA -0.060 4.581 4.640 0.001 0.000 0.212 127 D C 2.371 178.685 176.300 0.022 0.000 0.968 127 D CA 1.237 55.242 54.000 0.008 0.000 0.882 127 D CB 0.046 40.863 40.800 0.028 0.000 0.918 127 D HN 0.368 nan 8.370 nan 0.000 0.503 128 A N 0.449 123.291 122.820 0.037 0.000 2.067 128 A HA -0.022 4.299 4.320 0.001 0.000 0.217 128 A C 2.057 179.667 177.584 0.044 0.000 1.156 128 A CA 1.297 53.368 52.037 0.057 0.000 0.683 128 A CB 0.117 19.171 19.000 0.090 0.000 0.808 128 A HN 0.245 nan 8.150 nan 0.000 0.455 129 S N -2.786 112.917 115.700 0.005 0.000 2.733 129 S HA 0.680 5.150 4.470 0.001 0.000 0.247 129 S C 0.287 174.874 174.600 -0.022 0.000 1.043 129 S CA 0.439 58.638 58.200 -0.002 0.000 1.066 129 S CB 0.089 63.269 63.200 -0.032 0.000 1.045 129 S HN 1.161 nan 8.310 nan 0.000 0.586 130 A N 1.101 123.899 122.820 -0.038 0.000 2.572 130 A HA 0.838 5.158 4.320 0.001 0.000 0.295 130 A C -0.778 176.775 177.584 -0.051 0.000 1.072 130 A CA -0.577 51.430 52.037 -0.049 0.000 0.691 130 A CB 1.618 20.576 19.000 -0.069 0.000 1.291 130 A HN 1.063 nan 8.150 nan 0.000 0.404 131 V N -1.362 118.510 119.914 -0.070 0.000 3.040 131 V HA 0.711 4.831 4.120 0.001 0.000 0.312 131 V C -0.471 175.574 176.094 -0.082 0.000 1.115 131 V CA -0.957 61.296 62.300 -0.078 0.000 0.998 131 V CB 1.499 33.267 31.823 -0.092 0.000 1.042 131 V HN 0.915 nan 8.190 nan 0.000 0.433 132 E N 2.548 122.712 120.200 -0.060 0.000 2.331 132 E HA 0.631 4.982 4.350 0.001 0.000 0.272 132 E C -0.502 176.159 176.600 0.103 0.000 1.036 132 E CA -0.323 56.088 56.400 0.020 0.000 0.864 132 E CB 1.739 31.476 29.700 0.062 0.000 1.035 132 E HN 0.779 nan 8.360 nan 0.000 0.408 133 I N -1.375 119.197 120.570 0.003 0.000 2.892 133 I HA 0.606 4.776 4.170 0.001 0.000 0.306 133 I C -0.931 174.898 176.117 -0.479 0.000 1.078 133 I CA -1.110 60.079 61.300 -0.185 0.000 1.032 133 I CB 2.087 39.825 38.000 -0.438 0.000 1.229 133 I HN 0.259 nan 8.210 nan 0.000 0.435 134 K N 3.040 123.052 120.400 -0.646 0.000 2.427 134 K HA 0.591 4.911 4.320 0.001 0.000 0.252 134 K C -1.699 174.636 176.600 -0.443 0.000 0.931 134 K CA -0.510 55.325 56.287 -0.753 0.000 0.793 134 K CB 1.774 33.567 32.500 -1.178 0.000 1.211 134 K HN 0.519 nan 8.250 nan 0.000 0.426 135 F N 0.411 120.309 119.950 -0.087 0.000 2.377 135 F HA 0.273 4.801 4.527 0.001 0.000 0.335 135 F C 1.876 177.696 175.800 0.033 0.000 1.099 135 F CA -0.511 57.478 58.000 -0.018 0.000 1.072 135 F CB 0.857 39.830 39.000 -0.045 0.000 1.417 135 F HN 0.575 nan 8.300 nan 0.000 0.495 136 S N 0.476 116.339 115.700 0.272 0.000 2.353 136 S HA -0.246 4.224 4.470 0.001 0.000 0.222 136 S C 1.601 176.252 174.600 0.085 0.000 1.035 136 S CA 1.802 60.099 58.200 0.161 0.000 1.025 136 S CB -0.736 62.519 63.200 0.092 0.000 0.902 136 S HN 0.736 nan 8.310 nan 0.000 0.440 137 N N 1.343 120.085 118.700 0.071 0.000 2.585 137 N HA 0.088 4.829 4.740 0.001 0.000 0.188 137 N C 1.081 176.595 175.510 0.006 0.000 1.102 137 N CA 1.180 54.246 53.050 0.028 0.000 0.920 137 N CB -0.694 37.804 38.487 0.017 0.000 0.963 137 N HN 0.509 nan 8.380 nan 0.000 0.447 138 G N -1.152 107.648 108.800 -0.001 0.000 2.194 138 G HA2 -0.284 3.677 3.960 0.001 0.000 0.236 138 G HA3 -0.284 3.677 3.960 0.001 0.000 0.236 138 G C 0.110 174.963 174.900 -0.077 0.000 0.987 138 G CA 0.255 45.307 45.100 -0.081 0.000 0.635 138 G HN 0.865 nan 8.290 nan 0.000 0.520 139 S N -0.119 115.594 115.700 0.021 0.000 2.585 139 S HA 0.672 5.143 4.470 0.001 0.000 0.273 139 S C 0.066 174.657 174.600 -0.015 0.000 1.339 139 S CA 0.032 58.261 58.200 0.047 0.000 1.028 139 S CB 1.912 65.194 63.200 0.137 0.000 0.906 139 S HN 0.582 nan 8.310 nan 0.000 0.528 140 Q N 0.365 120.134 119.800 -0.053 0.000 2.306 140 Q HA 0.642 4.983 4.340 0.001 0.000 0.269 140 Q C -0.783 175.176 176.000 -0.069 0.000 1.053 140 Q CA -0.794 54.914 55.803 -0.157 0.000 0.879 140 Q CB 1.556 30.232 28.738 -0.104 0.000 1.344 140 Q HN 0.838 nan 8.270 nan 0.000 0.464 141 D N -0.711 119.609 120.400 -0.133 0.000 3.485 141 D HA 0.371 5.012 4.640 0.001 0.000 0.358 141 D C -1.657 174.599 176.300 -0.074 0.000 1.487 141 D CA -0.374 53.600 54.000 -0.044 0.000 0.922 141 D CB 0.985 41.824 40.800 0.065 0.000 1.479 141 D HN 0.521 nan 8.370 nan 0.000 0.567 142 I N -0.674 119.870 120.570 -0.044 0.000 2.769 142 I HA 0.702 4.872 4.170 0.001 0.000 0.298 142 I C -1.647 174.435 176.117 -0.059 0.000 1.128 142 I CA -0.982 60.283 61.300 -0.059 0.000 1.031 142 I CB 2.427 40.404 38.000 -0.038 0.000 1.235 142 I HN 0.257 nan 8.210 nan 0.000 0.423 143 L N 5.597 126.759 121.223 -0.100 0.000 2.346 143 L HA 0.611 4.952 4.340 0.001 0.000 0.274 143 L C -1.400 175.432 176.870 -0.062 0.000 1.007 143 L CA -0.434 54.342 54.840 -0.107 0.000 0.818 143 L CB 1.887 43.777 42.059 -0.282 0.000 1.284 143 L HN 0.663 nan 8.230 nan 0.000 0.424 144 L N 7.079 128.307 121.223 0.007 0.000 2.426 144 L HA 0.491 4.831 4.340 0.001 0.000 0.255 144 L C -2.170 174.751 176.870 0.083 0.000 1.080 144 L CA -1.356 53.508 54.840 0.040 0.000 0.960 144 L CB 0.674 42.782 42.059 0.083 0.000 1.326 144 L HN 0.519 nan 8.230 nan 0.000 0.441 145 P HA 0.377 nan 4.420 nan 0.000 0.284 145 P C -0.557 176.825 177.300 0.137 0.000 1.287 145 P CA -0.485 62.701 63.100 0.143 0.000 0.824 145 P CB 1.982 33.751 31.700 0.114 0.000 1.180 146 N N -1.265 117.535 118.700 0.166 0.000 2.545 146 N HA 0.128 4.868 4.740 0.001 0.000 0.190 146 N C -0.131 175.461 175.510 0.138 0.000 1.043 146 N CA 0.702 53.830 53.050 0.130 0.000 0.879 146 N CB 0.145 38.698 38.487 0.110 0.000 1.210 146 N HN 0.143 nan 8.380 nan 0.000 0.437 147 V N 1.364 121.385 119.914 0.178 0.000 2.789 147 V HA 0.515 4.635 4.120 0.001 0.000 0.311 147 V C -0.817 175.417 176.094 0.234 0.000 1.073 147 V CA -0.730 61.679 62.300 0.181 0.000 0.921 147 V CB 2.849 34.777 31.823 0.174 0.000 1.009 147 V HN -0.047 nan 8.190 nan 0.000 0.426 148 I N 4.880 125.577 120.570 0.212 0.000 2.468 148 I HA 0.436 4.606 4.170 0.001 0.000 0.285 148 I C -1.045 175.218 176.117 0.244 0.000 1.039 148 I CA -0.512 60.932 61.300 0.241 0.000 1.074 148 I CB 1.919 40.032 38.000 0.188 0.000 1.228 148 I HN 0.345 nan 8.210 nan 0.000 0.436 149 I N 6.646 127.391 120.570 0.291 0.000 2.315 149 I HA 0.432 4.603 4.170 0.001 0.000 0.291 149 I C 0.123 176.461 176.117 0.370 0.000 1.006 149 I CA -0.093 61.409 61.300 0.337 0.000 1.265 149 I CB 0.986 39.218 38.000 0.386 0.000 1.387 149 I HN 0.545 nan 8.210 nan 0.000 0.475 150 M N 3.393 123.200 119.600 0.344 0.000 2.777 150 M HA 0.549 5.030 4.480 0.001 0.000 0.307 150 M C 0.715 177.166 176.300 0.251 0.000 1.228 150 M CA -0.611 54.844 55.300 0.259 0.000 0.871 150 M CB 2.412 35.091 32.600 0.132 0.000 1.721 150 M HN 0.665 nan 8.290 nan 0.000 0.487 151 G N 0.188 108.934 108.800 -0.091 0.000 2.553 151 G HA2 0.551 4.511 3.960 0.001 0.000 0.278 151 G HA3 0.551 4.511 3.960 0.001 0.000 0.278 151 G C -0.443 174.408 174.900 -0.083 0.000 1.349 151 G CA -0.558 44.273 45.100 -0.447 0.000 1.037 151 G HN 0.851 nan 8.290 nan 0.000 0.508 152 A N -0.695 122.112 122.820 -0.022 0.000 2.520 152 A HA 0.437 4.758 4.320 0.001 0.000 0.235 152 A C 0.819 178.469 177.584 0.110 0.000 1.065 152 A CA 0.458 52.562 52.037 0.112 0.000 0.764 152 A CB -0.097 19.029 19.000 0.209 0.000 1.002 152 A HN 0.812 nan 8.150 nan 0.000 0.502 153 E N 2.467 122.692 120.200 0.040 0.000 3.188 153 E HA 0.317 4.667 4.350 0.001 0.000 0.262 153 E C -2.006 174.422 176.600 -0.287 0.000 1.341 153 E CA -1.207 55.166 56.400 -0.045 0.000 1.140 153 E CB -0.379 29.262 29.700 -0.099 0.000 1.306 153 E HN 0.315 nan 8.360 nan 0.000 0.694 154 P HA -0.181 nan 4.420 nan 0.000 0.215 154 P C -0.197 176.593 177.300 -0.851 0.000 1.163 154 P CA 1.907 64.487 63.100 -0.867 0.000 0.894 154 P CB -0.111 31.173 31.700 -0.694 0.000 0.791 155 D N -0.962 118.934 120.400 -0.840 0.000 2.339 155 D HA 0.057 4.697 4.640 0.001 0.000 0.241 155 D C 0.854 176.803 176.300 -0.584 0.000 1.183 155 D CA -0.184 53.231 54.000 -0.975 0.000 0.859 155 D CB 0.220 40.599 40.800 -0.702 0.000 1.067 155 D HN -0.242 nan 8.370 nan 0.000 0.484 156 L N 3.862 124.679 121.223 -0.678 0.000 2.265 156 L HA -0.072 4.268 4.340 0.001 0.000 0.215 156 L C 1.661 178.373 176.870 -0.263 0.000 1.117 156 L CA 0.923 55.449 54.840 -0.524 0.000 0.782 156 L CB -0.559 40.979 42.059 -0.869 0.000 0.914 156 L HN 0.494 nan 8.230 nan 0.000 0.441 157 F N -0.750 119.002 119.950 -0.331 0.000 2.407 157 F HA -0.006 4.522 4.527 0.001 0.000 0.299 157 F C 1.519 177.262 175.800 -0.096 0.000 1.097 157 F CA -0.250 57.627 58.000 -0.204 0.000 1.422 157 F CB -0.663 37.997 39.000 -0.567 0.000 1.067 157 F HN -0.005 nan 8.300 nan 0.000 0.539 158 E N 0.702 120.934 120.200 0.053 0.000 2.360 158 E HA 0.184 4.535 4.350 0.001 0.000 0.269 158 E C -0.241 176.485 176.600 0.211 0.000 1.022 158 E CA 0.430 56.881 56.400 0.085 0.000 0.887 158 E CB 0.873 30.567 29.700 -0.011 0.000 0.990 158 E HN -0.068 nan 8.360 nan 0.000 0.426 159 T N 3.949 118.661 114.554 0.263 0.000 3.170 159 T HA 0.369 4.720 4.350 0.001 0.000 0.315 159 T C -0.714 174.141 174.700 0.258 0.000 0.967 159 T CA -0.988 61.315 62.100 0.338 0.000 1.024 159 T CB 0.488 69.639 68.868 0.471 0.000 1.018 159 T HN 0.565 nan 8.240 nan 0.000 0.449 160 N N 0.941 119.773 118.700 0.219 0.000 3.344 160 N HA 0.806 5.547 4.740 0.001 0.000 0.296 160 N C -1.275 174.334 175.510 0.164 0.000 1.571 160 N CA -0.912 52.249 53.050 0.187 0.000 0.844 160 N CB 1.223 39.793 38.487 0.139 0.000 1.718 160 N HN 0.531 nan 8.380 nan 0.000 0.589 161 S N -1.874 113.908 115.700 0.135 0.000 2.596 161 S HA 0.898 5.368 4.470 0.001 0.000 0.270 161 S C -1.483 173.161 174.600 0.073 0.000 1.155 161 S CA -0.496 57.772 58.200 0.114 0.000 0.827 161 S CB 1.075 64.353 63.200 0.130 0.000 1.130 161 S HN 1.497 nan 8.310 nan 0.000 0.467 162 S N 0.429 116.173 115.700 0.073 0.000 2.552 162 S HA 0.637 5.107 4.470 0.001 0.000 0.272 162 S C -1.524 173.116 174.600 0.066 0.000 1.150 162 S CA -1.061 57.173 58.200 0.055 0.000 0.849 162 S CB 0.574 63.805 63.200 0.052 0.000 1.113 162 S HN 0.785 nan 8.310 nan 0.000 0.458 163 N N 0.366 119.102 118.700 0.060 0.000 2.477 163 N HA 0.565 5.306 4.740 0.001 0.000 0.284 163 N C -0.491 175.055 175.510 0.059 0.000 1.182 163 N CA -0.927 52.164 53.050 0.068 0.000 0.949 163 N CB 0.356 38.887 38.487 0.073 0.000 1.204 163 N HN 0.582 nan 8.380 nan 0.000 0.526 164 I N 0.801 121.409 120.570 0.063 0.000 2.618 164 I HA 0.023 4.194 4.170 0.001 0.000 0.284 164 I C 0.645 176.792 176.117 0.050 0.000 1.146 164 I CA 0.474 61.808 61.300 0.057 0.000 1.425 164 I CB -0.066 37.969 38.000 0.059 0.000 1.383 164 I HN 0.396 nan 8.210 nan 0.000 0.562 165 S N 6.888 122.618 115.700 0.049 0.000 2.451 165 S HA 0.701 5.171 4.470 0.001 0.000 0.301 165 S C -0.230 174.414 174.600 0.072 0.000 1.116 165 S CA -0.661 57.568 58.200 0.049 0.000 1.093 165 S CB 0.802 64.030 63.200 0.046 0.000 1.017 165 S HN 0.432 nan 8.310 nan 0.000 0.482 166 L N 2.904 124.190 121.223 0.105 0.000 2.492 166 L HA 0.601 4.942 4.340 0.001 0.000 0.263 166 L C 0.966 177.915 176.870 0.132 0.000 1.062 166 L CA -1.319 53.602 54.840 0.136 0.000 0.817 166 L CB 0.357 42.542 42.059 0.211 0.000 1.441 166 L HN 0.639 nan 8.230 nan 0.000 0.493 167 R N 1.322 121.888 120.500 0.110 0.000 2.566 167 R HA -0.128 4.213 4.340 0.001 0.000 0.273 167 R C -0.079 176.279 176.300 0.098 0.000 0.981 167 R CA 0.578 56.726 56.100 0.080 0.000 1.091 167 R CB -0.070 30.260 30.300 0.049 0.000 0.924 167 R HN 0.776 nan 8.270 nan 0.000 0.411 168 N N 2.377 121.123 118.700 0.077 0.000 2.878 168 N HA -0.245 4.496 4.740 0.001 0.000 0.247 168 N C -0.801 174.776 175.510 0.110 0.000 1.021 168 N CA 1.239 54.337 53.050 0.080 0.000 0.873 168 N CB -1.061 37.468 38.487 0.069 0.000 1.128 168 N HN 0.875 nan 8.380 nan 0.000 0.571 169 N N -1.576 117.192 118.700 0.114 0.000 2.776 169 N HA -0.253 4.488 4.740 0.001 0.000 0.249 169 N C -0.385 175.218 175.510 0.154 0.000 1.111 169 N CA 0.912 54.028 53.050 0.111 0.000 0.711 169 N CB -1.584 36.954 38.487 0.086 0.000 1.065 169 N HN 0.587 nan 8.380 nan 0.000 0.556 170 Y N 1.321 121.666 120.300 0.074 0.000 2.442 170 Y HA 0.298 4.848 4.550 0.001 0.000 0.330 170 Y C 0.566 176.549 175.900 0.138 0.000 1.129 170 Y CA 0.144 58.305 58.100 0.101 0.000 1.365 170 Y CB 0.515 39.005 38.460 0.052 0.000 1.233 170 Y HN 0.069 nan 8.280 nan 0.000 0.529 171 M N 9.951 129.278 119.600 -0.456 0.000 2.043 171 M HA 0.229 4.709 4.480 0.001 0.000 0.322 171 M C -1.829 174.215 176.300 -0.427 0.000 0.962 171 M CA -1.843 53.255 55.300 -0.336 0.000 0.927 171 M CB 1.947 34.479 32.600 -0.112 0.000 1.466 171 M HN 0.489 nan 8.290 nan 0.000 0.412 172 P HA -0.101 nan 4.420 nan 0.000 0.223 172 P C 0.977 178.403 177.300 0.209 0.000 1.151 172 P CA 1.208 64.343 63.100 0.058 0.000 0.787 172 P CB -0.013 31.785 31.700 0.162 0.000 0.788 173 S N -1.646 114.104 115.700 0.084 0.000 2.607 173 S HA 0.044 4.515 4.470 0.001 0.000 0.224 173 S C 1.252 175.864 174.600 0.020 0.000 0.969 173 S CA 0.233 58.491 58.200 0.097 0.000 0.927 173 S CB -1.266 61.983 63.200 0.082 0.000 0.772 173 S HN 0.225 nan 8.310 nan 0.000 0.533 174 N N 0.172 118.804 118.700 -0.113 0.000 2.171 174 N HA 0.165 4.905 4.740 0.001 0.000 0.212 174 N C -0.244 174.903 175.510 -0.605 0.000 1.184 174 N CA -0.096 52.749 53.050 -0.341 0.000 0.888 174 N CB 0.420 38.633 38.487 -0.456 0.000 1.038 174 N HN 0.428 nan 8.380 nan 0.000 0.517 175 H N -1.201 117.936 119.070 0.111 0.000 2.750 175 H HA 0.248 4.804 4.556 0.001 0.000 0.252 175 H C 1.155 176.428 175.328 -0.092 0.000 1.176 175 H CA 0.504 56.620 56.048 0.113 0.000 0.987 175 H CB 1.004 30.978 29.762 0.354 0.000 1.810 175 H HN 0.269 nan 8.280 nan 0.000 0.630 176 G N 0.968 109.809 108.800 0.070 0.000 2.284 176 G HA2 -0.375 3.586 3.960 0.001 0.000 0.247 176 G HA3 -0.375 3.586 3.960 0.001 0.000 0.247 176 G C 0.940 175.882 174.900 0.071 0.000 1.012 176 G CA 0.593 45.780 45.100 0.146 0.000 0.618 176 G HN 0.369 nan 8.290 nan 0.000 0.521 177 F N 1.570 121.655 119.950 0.226 0.000 2.206 177 F HA 0.363 4.890 4.527 0.001 0.000 0.298 177 F C 2.180 178.119 175.800 0.231 0.000 1.090 177 F CA 1.734 59.859 58.000 0.208 0.000 1.323 177 F CB -0.465 38.658 39.000 0.206 0.000 1.028 177 F HN 1.020 nan 8.300 nan 0.000 0.492 178 G N 0.302 109.316 108.800 0.357 0.000 2.860 178 G HA2 0.072 4.033 3.960 0.001 0.000 0.553 178 G HA3 0.072 4.033 3.960 0.001 0.000 0.553 178 G C -0.430 174.597 174.900 0.212 0.000 1.439 178 G CA -0.429 44.817 45.100 0.243 0.000 0.879 178 G HN 0.925 nan 8.290 nan 0.000 0.545 179 S N -1.403 114.388 115.700 0.152 0.000 2.587 179 S HA 0.658 5.129 4.470 0.001 0.000 0.269 179 S C -0.083 174.579 174.600 0.103 0.000 1.154 179 S CA -0.407 57.866 58.200 0.122 0.000 0.824 179 S CB 0.983 64.245 63.200 0.104 0.000 1.118 179 S HN 1.509 nan 8.310 nan 0.000 0.462 180 I N 1.657 122.281 120.570 0.089 0.000 2.989 180 I HA 0.179 4.349 4.170 0.001 0.000 0.311 180 I C 0.923 177.095 176.117 0.092 0.000 1.221 180 I CA 0.599 61.951 61.300 0.088 0.000 1.449 180 I CB 0.040 38.083 38.000 0.072 0.000 1.325 180 I HN 0.843 nan 8.210 nan 0.000 0.557 181 A N 8.495 131.376 122.820 0.100 0.000 2.274 181 A HA 0.665 4.986 4.320 0.001 0.000 0.309 181 A C -0.338 177.313 177.584 0.112 0.000 1.226 181 A CA -0.540 51.557 52.037 0.100 0.000 0.853 181 A CB 0.418 19.474 19.000 0.095 0.000 1.146 181 A HN 0.552 nan 8.150 nan 0.000 0.518 182 I N 3.763 124.398 120.570 0.108 0.000 2.362 182 I HA 0.320 4.491 4.170 0.001 0.000 0.289 182 I C -0.500 175.695 176.117 0.131 0.000 0.994 182 I CA -0.457 60.916 61.300 0.123 0.000 1.158 182 I CB 1.269 39.334 38.000 0.109 0.000 1.315 182 I HN 0.260 nan 8.210 nan 0.000 0.451 183 V N 5.436 125.446 119.914 0.159 0.000 2.435 183 V HA 0.359 4.480 4.120 0.001 0.000 0.290 183 V C 0.339 176.567 176.094 0.224 0.000 1.030 183 V CA -0.437 61.964 62.300 0.169 0.000 0.881 183 V CB 1.937 33.846 31.823 0.144 0.000 0.983 183 V HN 0.740 nan 8.190 nan 0.000 0.445 184 T N 6.248 120.937 114.554 0.224 0.000 2.753 184 T HA 0.448 4.798 4.350 0.001 0.000 0.297 184 T C -0.780 174.155 174.700 0.391 0.000 0.981 184 T CA -0.015 62.239 62.100 0.256 0.000 0.956 184 T CB 0.038 69.012 68.868 0.177 0.000 0.936 184 T HN 0.389 nan 8.240 nan 0.000 0.463 185 F N 3.058 123.172 119.950 0.273 0.000 2.449 185 F HA 0.580 5.107 4.527 0.001 0.000 0.342 185 F C 0.121 176.164 175.800 0.406 0.000 1.127 185 F CA -1.674 56.528 58.000 0.336 0.000 0.975 185 F CB 1.779 41.005 39.000 0.377 0.000 1.146 185 F HN 0.390 nan 8.300 nan 0.000 0.444 186 S N 8.483 124.410 115.700 0.378 0.000 2.150 186 S HA 0.327 4.797 4.470 0.001 0.000 0.171 186 S C -1.615 173.023 174.600 0.064 0.000 1.620 186 S CA -1.439 56.904 58.200 0.239 0.000 1.190 186 S CB 0.303 63.679 63.200 0.294 0.000 1.102 186 S HN 0.533 nan 8.310 nan 0.000 0.464 187 P HA -0.148 nan 4.420 nan 0.000 0.219 187 P C 0.536 177.741 177.300 -0.158 0.000 1.146 187 P CA 1.175 63.961 63.100 -0.523 0.000 0.808 187 P CB 0.144 31.327 31.700 -0.861 0.000 0.779 188 E N -1.558 118.582 120.200 -0.100 0.000 2.494 188 E HA -0.004 4.346 4.350 0.001 0.000 0.193 188 E C -0.365 175.881 176.600 -0.589 0.000 1.074 188 E CA 0.215 56.442 56.400 -0.288 0.000 0.867 188 E CB -0.231 29.282 29.700 -0.313 0.000 0.924 188 E HN 0.449 nan 8.360 nan 0.000 0.502 189 Y N -0.424 119.938 120.300 0.104 0.000 2.346 189 Y HA 0.311 4.862 4.550 0.001 0.000 0.332 189 Y C 0.140 176.172 175.900 0.222 0.000 0.985 189 Y CA -0.577 57.650 58.100 0.213 0.000 1.112 189 Y CB 2.094 40.792 38.460 0.397 0.000 1.170 189 Y HN -0.222 nan 8.280 nan 0.000 0.447 190 S N 2.904 118.714 115.700 0.183 0.000 2.811 190 S HA 0.828 5.299 4.470 0.001 0.000 0.311 190 S C -1.363 173.105 174.600 -0.220 0.000 1.152 190 S CA -0.594 57.619 58.200 0.021 0.000 0.864 190 S CB 0.817 63.956 63.200 -0.102 0.000 1.226 190 S HN 0.447 nan 8.310 nan 0.000 0.541 191 F N 0.280 119.973 119.950 -0.428 0.000 2.598 191 F HA 0.766 5.294 4.527 0.001 0.000 0.327 191 F C -0.301 175.397 175.800 -0.170 0.000 1.057 191 F CA -1.198 56.455 58.000 -0.580 0.000 0.957 191 F CB 0.991 39.401 39.000 -0.983 0.000 1.278 191 F HN 0.544 nan 8.300 nan 0.000 0.484 192 R N 1.790 122.378 120.500 0.148 0.000 2.540 192 R HA 0.682 5.023 4.340 0.001 0.000 0.287 192 R C -1.780 174.665 176.300 0.243 0.000 0.980 192 R CA -0.539 55.604 56.100 0.072 0.000 0.966 192 R CB 1.313 31.735 30.300 0.203 0.000 1.106 192 R HN 0.839 nan 8.270 nan 0.000 0.480 193 F N -0.119 119.891 119.950 0.099 0.000 2.643 193 F HA 0.510 5.038 4.527 0.001 0.000 0.314 193 F C -1.197 174.735 175.800 0.220 0.000 1.096 193 F CA -1.194 56.902 58.000 0.160 0.000 0.953 193 F CB 1.132 40.081 39.000 -0.084 0.000 1.345 193 F HN 0.436 nan 8.300 nan 0.000 0.468 194 N N 0.163 119.161 118.700 0.497 0.000 2.483 194 N HA 0.437 5.177 4.740 0.001 0.000 0.285 194 N C -1.549 174.255 175.510 0.490 0.000 1.210 194 N CA -0.858 52.413 53.050 0.368 0.000 0.931 194 N CB 1.376 40.014 38.487 0.252 0.000 1.220 194 N HN 0.783 nan 8.380 nan 0.000 0.542 195 D N -0.864 119.785 120.400 0.416 0.000 2.616 195 D HA 0.135 4.775 4.640 0.001 0.000 0.260 195 D C 0.501 176.952 176.300 0.252 0.000 1.158 195 D CA -0.547 53.676 54.000 0.371 0.000 1.085 195 D CB -0.135 40.929 40.800 0.441 0.000 1.222 195 D HN 0.571 nan 8.370 nan 0.000 0.626 196 N N 0.057 118.881 118.700 0.207 0.000 2.011 196 N HA -0.226 4.514 4.740 0.001 0.000 0.199 196 N C 1.156 176.748 175.510 0.136 0.000 1.047 196 N CA 1.929 55.072 53.050 0.154 0.000 0.863 196 N CB -1.051 37.516 38.487 0.134 0.000 1.056 196 N HN 0.255 nan 8.380 nan 0.000 0.427 197 S N -0.618 115.165 115.700 0.138 0.000 2.803 197 S HA 0.120 4.590 4.470 0.001 0.000 0.226 197 S C 0.367 175.022 174.600 0.092 0.000 0.962 197 S CA 0.315 58.578 58.200 0.105 0.000 0.968 197 S CB -0.672 62.587 63.200 0.099 0.000 0.786 197 S HN 0.352 nan 8.310 nan 0.000 0.527 198 M N 0.541 120.208 119.600 0.112 0.000 2.872 198 M HA -0.202 4.278 4.480 0.001 0.000 0.200 198 M C -0.602 175.724 176.300 0.043 0.000 0.582 198 M CA 0.135 55.487 55.300 0.086 0.000 0.706 198 M CB -2.260 30.374 32.600 0.057 0.000 2.560 198 M HN 0.290 nan 8.290 nan 0.000 0.476 199 N N 0.743 119.475 118.700 0.054 0.000 2.530 199 N HA 0.406 5.147 4.740 0.001 0.000 0.277 199 N C -0.406 174.962 175.510 -0.236 0.000 1.168 199 N CA -0.344 52.636 53.050 -0.116 0.000 0.979 199 N CB 0.626 39.045 38.487 -0.113 0.000 1.141 199 N HN 0.332 nan 8.380 nan 0.000 0.459 200 E N 1.337 121.261 120.200 -0.460 0.000 2.175 200 E HA 0.375 4.726 4.350 0.001 0.000 0.278 200 E C -1.049 175.032 176.600 -0.865 0.000 0.969 200 E CA -0.319 55.805 56.400 -0.460 0.000 0.796 200 E CB 1.152 30.680 29.700 -0.288 0.000 1.104 200 E HN 0.336 nan 8.360 nan 0.000 0.395 201 F N 1.556 121.144 119.950 -0.604 0.000 2.577 201 F HA 0.431 4.958 4.527 0.001 0.000 0.318 201 F C -0.160 175.078 175.800 -0.936 0.000 1.065 201 F CA -1.158 56.365 58.000 -0.794 0.000 0.929 201 F CB 1.201 39.608 39.000 -0.987 0.000 1.237 201 F HN 0.222 nan 8.300 nan 0.000 0.468 202 I N 1.801 122.104 120.570 -0.444 0.000 2.336 202 I HA 0.216 4.387 4.170 0.001 0.000 0.292 202 I C -0.124 175.839 176.117 -0.255 0.000 0.991 202 I CA -0.783 60.275 61.300 -0.404 0.000 1.227 202 I CB 1.301 39.042 38.000 -0.431 0.000 1.366 202 I HN 0.600 nan 8.210 nan 0.000 0.466 203 Q N 5.013 124.632 119.800 -0.301 0.000 2.300 203 Q HA -0.024 4.317 4.340 0.001 0.000 0.280 203 Q C -0.239 175.709 176.000 -0.088 0.000 1.033 203 Q CA 0.355 56.014 55.803 -0.238 0.000 0.903 203 Q CB 0.397 28.509 28.738 -1.043 0.000 1.195 203 Q HN 0.455 nan 8.270 nan 0.000 0.386 204 D N 5.882 126.310 120.400 0.046 0.000 2.371 204 D HA 0.031 4.671 4.640 0.001 0.000 0.256 204 D C -1.612 174.717 176.300 0.048 0.000 1.193 204 D CA -1.727 52.361 54.000 0.146 0.000 0.881 204 D CB 1.237 42.121 40.800 0.140 0.000 1.143 204 D HN 0.492 nan 8.370 nan 0.000 0.473 205 P HA -0.155 nan 4.420 nan 0.000 0.219 205 P C 0.945 178.343 177.300 0.164 0.000 1.146 205 P CA 0.869 64.038 63.100 0.115 0.000 0.808 205 P CB 0.212 31.939 31.700 0.046 0.000 0.779 206 A N -0.345 122.535 122.820 0.100 0.000 1.968 206 A HA -0.110 4.211 4.320 0.001 0.000 0.217 206 A C 2.177 179.658 177.584 -0.172 0.000 1.169 206 A CA 1.023 53.058 52.037 -0.003 0.000 0.638 206 A CB -1.435 17.569 19.000 0.007 0.000 0.812 206 A HN 0.171 nan 8.150 nan 0.000 0.446 207 L N -0.391 120.738 121.223 -0.156 0.000 2.109 207 L HA -0.060 4.281 4.340 0.001 0.000 0.207 207 L C 2.423 179.232 176.870 -0.102 0.000 1.086 207 L CA 2.585 57.297 54.840 -0.212 0.000 0.760 207 L CB -0.888 41.066 42.059 -0.175 0.000 0.910 207 L HN 0.337 nan 8.230 nan 0.000 0.437 208 T N -0.184 114.364 114.554 -0.010 0.000 2.746 208 T HA -0.187 4.164 4.350 0.001 0.000 0.267 208 T C 1.776 176.459 174.700 -0.028 0.000 1.039 208 T CA 1.702 63.847 62.100 0.075 0.000 1.142 208 T CB -0.386 68.607 68.868 0.207 0.000 0.866 208 T HN 0.269 nan 8.240 nan 0.000 0.444 209 L N 1.001 122.103 121.223 -0.202 0.000 2.017 209 L HA 0.045 4.385 4.340 0.001 0.000 0.208 209 L C 2.342 179.022 176.870 -0.317 0.000 1.073 209 L CA 1.743 56.305 54.840 -0.462 0.000 0.745 209 L CB -0.695 40.953 42.059 -0.685 0.000 0.894 209 L HN 0.246 nan 8.230 nan 0.000 0.432 210 M N -1.481 117.936 119.600 -0.304 0.000 2.144 210 M HA -0.287 4.194 4.480 0.001 0.000 0.260 210 M C 2.321 178.462 176.300 -0.265 0.000 1.067 210 M CA 2.054 57.160 55.300 -0.322 0.000 1.095 210 M CB -0.845 31.537 32.600 -0.364 0.000 1.365 210 M HN 0.480 nan 8.290 nan 0.000 0.406 211 H N 0.713 119.629 119.070 -0.257 0.000 2.265 211 H HA -0.171 4.385 4.556 0.001 0.000 0.295 211 H C 1.958 177.114 175.328 -0.286 0.000 1.084 211 H CA 2.114 58.017 56.048 -0.241 0.000 1.261 211 H CB 0.155 29.866 29.762 -0.085 0.000 1.360 211 H HN 0.210 nan 8.280 nan 0.000 0.487 212 E N 0.480 120.711 120.200 0.052 0.000 2.153 212 E HA -0.142 4.208 4.350 0.001 0.000 0.194 212 E C 2.562 179.116 176.600 -0.077 0.000 0.988 212 E CA 0.807 57.257 56.400 0.082 0.000 0.811 212 E CB -0.280 29.471 29.700 0.086 0.000 0.746 212 E HN 0.574 nan 8.360 nan 0.000 0.466 213 L N 0.261 121.365 121.223 -0.199 0.000 2.141 213 L HA -0.099 4.241 4.340 0.001 0.000 0.209 213 L C 2.420 179.092 176.870 -0.331 0.000 1.094 213 L CA 0.636 55.333 54.840 -0.239 0.000 0.763 213 L CB -0.295 41.579 42.059 -0.307 0.000 0.908 213 L HN 0.102 nan 8.230 nan 0.000 0.437 214 I N -1.138 119.153 120.570 -0.464 0.000 2.252 214 I HA -0.288 3.883 4.170 0.001 0.000 0.245 214 I C 2.592 178.262 176.117 -0.745 0.000 1.102 214 I CA 0.909 61.819 61.300 -0.649 0.000 1.385 214 I CB -0.466 37.127 38.000 -0.679 0.000 1.064 214 I HN 0.318 nan 8.210 nan 0.000 0.414 215 H N 0.339 119.148 119.070 -0.435 0.000 2.353 215 H HA -0.083 4.474 4.556 0.001 0.000 0.300 215 H C 2.606 177.856 175.328 -0.130 0.000 1.090 215 H CA 1.482 57.388 56.048 -0.237 0.000 1.327 215 H CB -0.318 29.399 29.762 -0.075 0.000 1.383 215 H HN 0.232 nan 8.280 nan 0.000 0.508 216 S N 0.737 116.441 115.700 0.006 0.000 2.368 216 S HA -0.121 4.350 4.470 0.001 0.000 0.225 216 S C 2.289 176.902 174.600 0.023 0.000 1.030 216 S CA 0.913 59.130 58.200 0.027 0.000 0.999 216 S CB -0.369 62.835 63.200 0.007 0.000 0.844 216 S HN 0.170 nan 8.310 nan 0.000 0.459 217 L N 1.624 122.798 121.223 -0.082 0.000 2.046 217 L HA -0.109 4.232 4.340 0.001 0.000 0.208 217 L C 1.985 178.948 176.870 0.155 0.000 1.077 217 L CA 1.887 56.722 54.840 -0.008 0.000 0.747 217 L CB -0.765 41.182 42.059 -0.186 0.000 0.896 217 L HN 0.413 nan 8.230 nan 0.000 0.432 218 H N -1.523 117.555 119.070 0.013 0.000 2.353 218 H HA -0.097 4.459 4.556 0.001 0.000 0.300 218 H C 2.058 177.461 175.328 0.124 0.000 1.090 218 H CA 0.613 56.677 56.048 0.026 0.000 1.327 218 H CB -0.256 29.523 29.762 0.029 0.000 1.383 218 H HN 0.533 nan 8.280 nan 0.000 0.508 219 G N 0.906 109.851 108.800 0.241 0.000 2.433 219 G HA2 -0.215 3.745 3.960 0.001 0.000 0.216 219 G HA3 -0.215 3.745 3.960 0.001 0.000 0.216 219 G C 1.636 176.646 174.900 0.184 0.000 1.186 219 G CA 0.642 45.850 45.100 0.180 0.000 0.779 219 G HN 0.211 nan 8.290 nan 0.000 0.543 220 L N -1.103 120.224 121.223 0.173 0.000 2.129 220 L HA -0.094 4.246 4.340 0.001 0.000 0.212 220 L C 2.283 179.206 176.870 0.088 0.000 1.087 220 L CA 0.846 55.761 54.840 0.124 0.000 0.757 220 L CB -0.280 41.836 42.059 0.095 0.000 0.896 220 L HN 0.211 nan 8.230 nan 0.000 0.434 221 Y N -0.069 120.304 120.300 0.121 0.000 2.461 221 Y HA 0.202 4.753 4.550 0.001 0.000 0.277 221 Y C 1.655 177.716 175.900 0.269 0.000 1.182 221 Y CA 0.185 58.381 58.100 0.160 0.000 1.276 221 Y CB -0.085 38.452 38.460 0.128 0.000 1.087 221 Y HN 0.200 nan 8.280 nan 0.000 0.519 222 G N 0.983 109.969 108.800 0.310 0.000 2.395 222 G HA2 -0.248 3.713 3.960 0.001 0.000 0.300 222 G HA3 -0.248 3.713 3.960 0.001 0.000 0.300 222 G C 0.681 175.704 174.900 0.205 0.000 0.998 222 G CA 0.477 45.724 45.100 0.245 0.000 1.046 222 G HN 0.570 nan 8.290 nan 0.000 0.513 223 A N -0.937 121.995 122.820 0.186 0.000 2.574 223 A HA 0.504 4.825 4.320 0.001 0.000 0.283 223 A C 1.601 179.219 177.584 0.056 0.000 1.270 223 A CA 0.611 52.715 52.037 0.111 0.000 0.945 223 A CB 0.114 19.171 19.000 0.095 0.000 1.127 223 A HN 0.434 nan 8.150 nan 0.000 0.522 224 K N -0.337 120.089 120.400 0.043 0.000 2.404 224 K HA 0.088 4.408 4.320 0.001 0.000 0.194 224 K C 1.894 178.466 176.600 -0.046 0.000 1.023 224 K CA 0.461 56.758 56.287 0.017 0.000 1.094 224 K CB 0.261 32.785 32.500 0.039 0.000 0.841 224 K HN 0.438 nan 8.250 nan 0.000 0.523 225 G N 2.192 110.938 108.800 -0.091 0.000 2.491 225 G HA2 -0.237 3.724 3.960 0.001 0.000 0.218 225 G HA3 -0.237 3.724 3.960 0.001 0.000 0.218 225 G C 1.348 176.179 174.900 -0.116 0.000 1.180 225 G CA 0.784 45.799 45.100 -0.141 0.000 0.774 225 G HN 0.085 nan 8.290 nan 0.000 0.562 226 I N 1.492 121.965 120.570 -0.162 0.000 2.494 226 I HA -0.034 4.136 4.170 0.001 0.000 0.250 226 I C 3.154 179.068 176.117 -0.338 0.000 1.112 226 I CA 1.758 62.856 61.300 -0.336 0.000 1.438 226 I CB -1.538 36.190 38.000 -0.452 0.000 1.111 226 I HN 0.357 nan 8.210 nan 0.000 0.431 227 T N -0.915 113.524 114.554 -0.192 0.000 2.803 227 T HA -0.159 4.192 4.350 0.001 0.000 0.269 227 T C 1.596 176.293 174.700 -0.006 0.000 1.052 227 T CA 1.940 63.983 62.100 -0.095 0.000 1.136 227 T CB -1.080 67.770 68.868 -0.030 0.000 0.864 227 T HN 0.422 nan 8.240 nan 0.000 0.467 228 T N -1.941 112.612 114.554 -0.002 0.000 3.122 228 T HA 0.348 4.699 4.350 0.001 0.000 0.250 228 T C 1.484 176.220 174.700 0.060 0.000 1.067 228 T CA -0.056 62.064 62.100 0.034 0.000 0.966 228 T CB 0.124 69.003 68.868 0.018 0.000 1.002 228 T HN 0.493 nan 8.240 nan 0.000 0.542 229 K N -0.297 120.148 120.400 0.075 0.000 2.172 229 K HA 0.133 4.453 4.320 0.001 0.000 0.203 229 K C -0.321 176.466 176.600 0.311 0.000 1.040 229 K CA -0.015 56.375 56.287 0.172 0.000 0.974 229 K CB 0.283 32.901 32.500 0.196 0.000 0.857 229 K HN 0.247 nan 8.250 nan 0.000 0.464 230 Y N 2.001 122.307 120.300 0.010 0.000 2.425 230 Y HA 0.144 4.694 4.550 0.001 0.000 0.331 230 Y C 0.485 176.387 175.900 0.003 0.000 1.157 230 Y CA -0.548 57.551 58.100 -0.002 0.000 1.372 230 Y CB 0.887 39.338 38.460 -0.015 0.000 1.253 230 Y HN 0.152 nan 8.280 nan 0.000 0.536 231 T N 0.276 114.903 114.554 0.122 0.000 2.900 231 T HA 0.681 5.032 4.350 0.001 0.000 0.303 231 T C -0.990 173.708 174.700 -0.004 0.000 1.142 231 T CA -0.857 61.287 62.100 0.074 0.000 1.007 231 T CB 1.625 70.542 68.868 0.081 0.000 1.156 231 T HN 0.170 nan 8.240 nan 0.000 0.490 232 I N 3.264 123.811 120.570 -0.039 0.000 2.331 232 I HA 0.419 4.590 4.170 0.001 0.000 0.292 232 I C 1.184 177.298 176.117 -0.004 0.000 0.998 232 I CA 0.022 61.261 61.300 -0.103 0.000 1.267 232 I CB 1.634 39.452 38.000 -0.303 0.000 1.386 232 I HN 0.981 nan 8.210 nan 0.000 0.476 233 T N 1.874 116.420 114.554 -0.013 0.000 2.902 233 T HA 0.292 4.643 4.350 0.001 0.000 0.280 233 T C 0.838 175.547 174.700 0.015 0.000 0.992 233 T CA -0.693 61.413 62.100 0.010 0.000 1.015 233 T CB 0.916 69.782 68.868 -0.004 0.000 1.044 233 T HN 0.590 nan 8.240 nan 0.000 0.520 234 Q N -0.046 119.766 119.800 0.021 0.000 2.248 234 Q HA -0.186 4.155 4.340 0.001 0.000 0.208 234 Q C 2.034 178.039 176.000 0.008 0.000 0.984 234 Q CA 1.520 57.334 55.803 0.019 0.000 0.875 234 Q CB -0.269 28.478 28.738 0.014 0.000 0.910 234 Q HN 0.714 nan 8.270 nan 0.000 0.433 235 K N 1.486 121.887 120.400 0.001 0.000 2.026 235 K HA -0.146 4.174 4.320 0.001 0.000 0.208 235 K C 1.126 177.720 176.600 -0.010 0.000 1.048 235 K CA 1.243 57.527 56.287 -0.006 0.000 0.929 235 K CB 0.064 32.557 32.500 -0.011 0.000 0.713 235 K HN 0.137 nan 8.250 nan 0.000 0.439 236 Q N 0.772 120.562 119.800 -0.016 0.000 2.285 236 Q HA -0.019 4.321 4.340 0.001 0.000 0.191 236 Q C -0.245 175.746 176.000 -0.016 0.000 0.860 236 Q CA 0.568 56.355 55.803 -0.027 0.000 1.015 236 Q CB -0.755 27.952 28.738 -0.052 0.000 1.118 236 Q HN 0.480 nan 8.270 nan 0.000 0.455 237 N N -1.246 117.452 118.700 -0.004 0.000 2.924 237 N HA -0.200 4.541 4.740 0.001 0.000 0.210 237 N C -1.426 174.095 175.510 0.017 0.000 0.902 237 N CA 0.676 53.729 53.050 0.005 0.000 1.061 237 N CB -1.137 37.352 38.487 0.003 0.000 0.985 237 N HN 0.335 nan 8.380 nan 0.000 0.600 238 P HA -0.116 nan 4.420 nan 0.000 0.214 238 P C 1.238 178.551 177.300 0.023 0.000 1.163 238 P CA 1.751 64.879 63.100 0.046 0.000 0.883 238 P CB 0.000 31.750 31.700 0.083 0.000 0.788 239 L N -3.371 117.862 121.223 0.017 0.000 5.394 239 L HA -0.222 4.119 4.340 0.001 0.000 0.428 239 L C 1.745 178.613 176.870 -0.002 0.000 0.929 239 L CA 0.949 55.792 54.840 0.006 0.000 1.462 239 L CB -1.881 40.179 42.059 0.002 0.000 1.520 239 L HN 0.025 nan 8.230 nan 0.000 0.636 240 I N -0.652 119.916 120.570 -0.004 0.000 3.419 240 I HA 0.048 4.219 4.170 0.001 0.000 0.286 240 I C 1.419 177.520 176.117 -0.027 0.000 1.268 240 I CA 0.819 62.100 61.300 -0.031 0.000 1.414 240 I CB -0.927 37.041 38.000 -0.054 0.000 1.074 240 I HN 0.148 nan 8.210 nan 0.000 0.457 241 T N 3.419 117.981 114.554 0.013 0.000 2.828 241 T HA 0.230 4.581 4.350 0.001 0.000 0.290 241 T C 0.537 175.248 174.700 0.018 0.000 1.019 241 T CA -0.158 61.963 62.100 0.036 0.000 1.031 241 T CB 0.633 69.552 68.868 0.085 0.000 1.001 241 T HN 0.214 nan 8.240 nan 0.000 0.531 242 N N 2.602 121.316 118.700 0.024 0.000 2.504 242 N HA 0.362 5.102 4.740 0.001 0.000 0.280 242 N C -0.057 175.469 175.510 0.026 0.000 1.052 242 N CA -0.464 52.595 53.050 0.015 0.000 0.887 242 N CB 1.542 40.028 38.487 -0.001 0.000 1.323 242 N HN 0.989 nan 8.380 nan 0.000 0.509 243 I N 0.018 120.602 120.570 0.023 0.000 8.627 243 I HA -0.377 3.794 4.170 0.001 0.000 0.126 243 I C 1.100 177.238 176.117 0.036 0.000 1.766 243 I CA 1.101 62.416 61.300 0.025 0.000 2.166 243 I CB 0.326 38.338 38.000 0.020 0.000 3.699 243 I HN 0.979 nan 8.210 nan 0.000 0.207 244 R N 3.149 123.668 120.500 0.032 0.000 4.108 244 R HA -0.205 4.135 4.340 0.001 0.000 0.432 244 R C 0.860 177.190 176.300 0.049 0.000 0.892 244 R CA 2.202 58.324 56.100 0.038 0.000 1.711 244 R CB -2.412 27.914 30.300 0.042 0.000 2.361 244 R HN 3.047 nan 8.270 nan 0.000 0.497 245 G N -1.178 107.658 108.800 0.059 0.000 2.685 245 G HA2 -0.126 3.835 3.960 0.001 0.000 0.387 245 G HA3 -0.126 3.835 3.960 0.001 0.000 0.387 245 G C -0.478 174.498 174.900 0.126 0.000 1.324 245 G CA -0.141 45.008 45.100 0.081 0.000 0.878 245 G HN 0.534 nan 8.290 nan 0.000 0.527 246 T N 1.787 116.457 114.554 0.193 0.000 2.807 246 T HA 0.546 4.897 4.350 0.001 0.000 0.279 246 T C 0.320 175.200 174.700 0.301 0.000 0.993 246 T CA -0.743 61.529 62.100 0.286 0.000 0.970 246 T CB 1.077 70.220 68.868 0.458 0.000 0.950 246 T HN 0.671 nan 8.240 nan 0.000 0.441 247 N N 2.274 121.114 118.700 0.233 0.000 2.407 247 N HA 0.038 4.778 4.740 0.001 0.000 0.250 247 N C 1.709 177.398 175.510 0.298 0.000 1.236 247 N CA -0.248 52.921 53.050 0.198 0.000 0.879 247 N CB 0.466 39.028 38.487 0.125 0.000 1.088 247 N HN 0.706 nan 8.380 nan 0.000 0.450 248 I N -1.183 119.511 120.570 0.207 0.000 2.756 248 I HA -0.126 4.044 4.170 0.001 0.000 0.262 248 I C 1.727 177.992 176.117 0.247 0.000 1.225 248 I CA 1.027 62.456 61.300 0.214 0.000 1.472 248 I CB -0.144 37.897 38.000 0.068 0.000 1.094 248 I HN 0.381 nan 8.210 nan 0.000 0.454 249 E N 2.139 122.450 120.200 0.184 0.000 2.160 249 E HA -0.244 4.107 4.350 0.001 0.000 0.195 249 E C 1.966 178.719 176.600 0.255 0.000 0.991 249 E CA 1.570 58.085 56.400 0.192 0.000 0.810 249 E CB -0.109 29.674 29.700 0.138 0.000 0.742 249 E HN 0.534 nan 8.360 nan 0.000 0.466 250 E N -0.456 119.854 120.200 0.183 0.000 2.046 250 E HA -0.120 4.231 4.350 0.001 0.000 0.190 250 E C 1.940 178.485 176.600 -0.093 0.000 0.982 250 E CA 0.896 57.242 56.400 -0.089 0.000 0.800 250 E CB -0.429 28.997 29.700 -0.456 0.000 0.756 250 E HN 0.401 nan 8.360 nan 0.000 0.449 251 F N 0.807 120.782 119.950 0.043 0.000 2.259 251 F HA -0.030 4.497 4.527 0.001 0.000 0.298 251 F C 2.360 178.230 175.800 0.118 0.000 1.088 251 F CA 0.529 58.594 58.000 0.110 0.000 1.358 251 F CB -0.523 38.528 39.000 0.085 0.000 1.040 251 F HN -0.058 nan 8.300 nan 0.000 0.505 252 L N -0.906 120.476 121.223 0.265 0.000 2.109 252 L HA -0.155 4.186 4.340 0.001 0.000 0.207 252 L C 2.325 179.307 176.870 0.187 0.000 1.086 252 L CA 1.361 56.308 54.840 0.178 0.000 0.760 252 L CB -0.863 41.261 42.059 0.108 0.000 0.910 252 L HN 0.096 nan 8.230 nan 0.000 0.437 253 T N -0.728 113.913 114.554 0.145 0.000 2.857 253 T HA -0.152 4.199 4.350 0.001 0.000 0.266 253 T C 1.575 176.207 174.700 -0.114 0.000 1.048 253 T CA 1.057 63.107 62.100 -0.084 0.000 1.139 253 T CB -0.228 68.356 68.868 -0.473 0.000 0.874 253 T HN 0.151 nan 8.240 nan 0.000 0.455 254 F N 1.603 121.524 119.950 -0.049 0.000 2.113 254 F HA 0.249 4.776 4.527 0.001 0.000 0.297 254 F C 1.641 177.507 175.800 0.109 0.000 1.103 254 F CA 1.213 59.269 58.000 0.092 0.000 1.248 254 F CB -0.598 38.475 39.000 0.122 0.000 0.999 254 F HN 0.385 nan 8.300 nan 0.000 0.475 255 G N -0.468 108.444 108.800 0.186 0.000 2.584 255 G HA2 0.221 4.182 3.960 0.001 0.000 0.229 255 G HA3 0.221 4.182 3.960 0.001 0.000 0.229 255 G C 0.657 175.579 174.900 0.037 0.000 1.320 255 G CA -0.051 45.106 45.100 0.095 0.000 0.891 255 G HN 1.518 nan 8.290 nan 0.000 0.573 256 G N -2.220 106.407 108.800 -0.288 0.000 2.574 256 G HA2 0.056 4.016 3.960 0.001 0.000 0.286 256 G HA3 0.056 4.016 3.960 0.001 0.000 0.286 256 G C 1.748 176.443 174.900 -0.342 0.000 1.212 256 G CA 2.702 47.276 45.100 -0.877 0.000 0.979 256 G HN 2.664 nan 8.290 nan 0.000 0.557 257 T N -1.975 112.442 114.554 -0.229 0.000 2.995 257 T HA 0.039 4.390 4.350 0.001 0.000 0.269 257 T C 1.630 176.367 174.700 0.062 0.000 1.091 257 T CA 1.914 63.979 62.100 -0.059 0.000 1.128 257 T CB -0.171 68.687 68.868 -0.016 0.000 0.891 257 T HN 0.431 nan 8.240 nan 0.000 0.492 258 D N 0.941 121.434 120.400 0.156 0.000 2.311 258 D HA 0.004 4.644 4.640 0.001 0.000 0.212 258 D C 1.586 178.055 176.300 0.281 0.000 0.972 258 D CA 0.342 54.537 54.000 0.325 0.000 0.887 258 D CB -0.217 40.814 40.800 0.386 0.000 0.915 258 D HN 0.281 nan 8.370 nan 0.000 0.497 259 L N 0.325 121.633 121.223 0.143 0.000 2.240 259 L HA 0.013 4.353 4.340 0.001 0.000 0.211 259 L C 1.601 178.498 176.870 0.045 0.000 1.106 259 L CA 1.036 55.929 54.840 0.088 0.000 0.793 259 L CB -0.753 41.331 42.059 0.043 0.000 0.927 259 L HN 0.040 nan 8.230 nan 0.000 0.446 260 N N -0.506 118.215 118.700 0.035 0.000 2.430 260 N HA -0.152 4.588 4.740 0.001 0.000 0.186 260 N C 1.723 177.235 175.510 0.003 0.000 1.032 260 N CA 0.714 53.772 53.050 0.014 0.000 0.893 260 N CB -0.035 38.459 38.487 0.012 0.000 0.957 260 N HN 0.350 nan 8.380 nan 0.000 0.442 261 I N 0.377 120.949 120.570 0.003 0.000 2.500 261 I HA -0.070 4.100 4.170 0.001 0.000 0.252 261 I C 0.209 176.273 176.117 -0.087 0.000 1.142 261 I CA 0.229 61.492 61.300 -0.062 0.000 1.451 261 I CB 0.049 37.962 38.000 -0.145 0.000 1.093 261 I HN 0.017 nan 8.210 nan 0.000 0.430 262 I N 1.746 122.283 120.570 -0.055 0.000 2.556 262 I HA -0.041 4.130 4.170 0.001 0.000 0.284 262 I C 1.084 177.188 176.117 -0.022 0.000 1.114 262 I CA 0.426 61.701 61.300 -0.042 0.000 1.418 262 I CB 0.591 38.578 38.000 -0.020 0.000 1.394 262 I HN 0.130 nan 8.210 nan 0.000 0.552 263 T N 1.475 116.022 114.554 -0.012 0.000 2.913 263 T HA 0.212 4.563 4.350 0.001 0.000 0.287 263 T C 1.296 176.000 174.700 0.007 0.000 1.008 263 T CA -0.128 61.970 62.100 -0.004 0.000 1.067 263 T CB 1.055 69.921 68.868 -0.003 0.000 0.996 263 T HN 0.667 nan 8.240 nan 0.000 0.513 264 S N 1.695 117.395 115.700 0.000 0.000 2.399 264 S HA -0.098 4.372 4.470 0.001 0.000 0.231 264 S C 2.339 176.945 174.600 0.010 0.000 1.022 264 S CA 0.634 58.833 58.200 -0.002 0.000 0.983 264 S CB -1.073 62.120 63.200 -0.012 0.000 0.803 264 S HN 1.034 nan 8.310 nan 0.000 0.480 265 A N 1.686 124.518 122.820 0.021 0.000 1.898 265 A HA -0.105 4.215 4.320 0.001 0.000 0.216 265 A C 2.364 180.004 177.584 0.095 0.000 1.181 265 A CA 1.495 53.558 52.037 0.042 0.000 0.620 265 A CB -0.776 18.243 19.000 0.032 0.000 0.819 265 A HN 0.647 nan 8.150 nan 0.000 0.442 266 Q N 0.027 119.900 119.800 0.121 0.000 2.016 266 Q HA -0.148 4.193 4.340 0.001 0.000 0.200 266 Q C 2.525 178.563 176.000 0.063 0.000 0.978 266 Q CA 2.063 57.988 55.803 0.204 0.000 0.833 266 Q CB -0.337 28.537 28.738 0.225 0.000 0.895 266 Q HN 0.832 nan 8.270 nan 0.000 0.427 267 S N 0.903 116.620 115.700 0.029 0.000 2.399 267 S HA -0.200 4.271 4.470 0.001 0.000 0.231 267 S C 1.740 176.371 174.600 0.052 0.000 1.022 267 S CA 1.328 59.536 58.200 0.015 0.000 0.983 267 S CB -0.385 62.822 63.200 0.012 0.000 0.803 267 S HN 0.319 nan 8.310 nan 0.000 0.480 268 N N 1.903 120.623 118.700 0.033 0.000 2.188 268 N HA -0.139 4.602 4.740 0.001 0.000 0.184 268 N C 0.946 176.495 175.510 0.064 0.000 1.018 268 N CA 1.614 54.679 53.050 0.026 0.000 0.858 268 N CB -0.477 38.012 38.487 0.004 0.000 0.989 268 N HN 0.388 nan 8.380 nan 0.000 0.426 269 D N 0.927 121.361 120.400 0.056 0.000 2.117 269 D HA -0.067 4.573 4.640 0.001 0.000 0.197 269 D C 2.106 178.402 176.300 -0.007 0.000 0.987 269 D CA 0.563 54.585 54.000 0.036 0.000 0.829 269 D CB -0.203 40.630 40.800 0.055 0.000 0.961 269 D HN 0.393 nan 8.370 nan 0.000 0.460 270 I N -0.077 120.483 120.570 -0.017 0.000 2.179 270 I HA -0.305 3.866 4.170 0.001 0.000 0.242 270 I C 2.334 178.542 176.117 0.152 0.000 1.088 270 I CA 1.007 62.324 61.300 0.028 0.000 1.357 270 I CB -0.383 37.635 38.000 0.030 0.000 1.051 270 I HN 0.004 nan 8.210 nan 0.000 0.409 271 Y N 2.207 122.508 120.300 0.003 0.000 2.070 271 Y HA -0.365 4.186 4.550 0.001 0.000 0.280 271 Y C 3.066 178.915 175.900 -0.084 0.000 1.148 271 Y CA 2.748 60.737 58.100 -0.184 0.000 1.125 271 Y CB -0.651 37.555 38.460 -0.422 0.000 0.975 271 Y HN 0.309 nan 8.280 nan 0.000 0.492 272 T N -1.409 113.187 114.554 0.069 0.000 2.684 272 T HA -0.236 4.114 4.350 0.001 0.000 0.267 272 T C 1.838 176.467 174.700 -0.119 0.000 1.036 272 T CA 1.706 63.785 62.100 -0.034 0.000 1.148 272 T CB -0.757 68.128 68.868 0.029 0.000 0.863 272 T HN 0.397 nan 8.240 nan 0.000 0.436 273 N N 1.084 119.744 118.700 -0.068 0.000 2.120 273 N HA -0.032 4.709 4.740 0.001 0.000 0.188 273 N C 1.867 177.306 175.510 -0.119 0.000 1.024 273 N CA 1.275 54.282 53.050 -0.072 0.000 0.852 273 N CB -0.405 38.054 38.487 -0.047 0.000 1.003 273 N HN 0.291 nan 8.380 nan 0.000 0.424 274 L N 1.264 122.413 121.223 -0.123 0.000 2.056 274 L HA -0.060 4.281 4.340 0.001 0.000 0.207 274 L C 2.171 178.804 176.870 -0.396 0.000 1.078 274 L CA 1.084 55.801 54.840 -0.204 0.000 0.749 274 L CB -0.841 41.193 42.059 -0.041 0.000 0.901 274 L HN 0.070 nan 8.230 nan 0.000 0.433 275 L N 0.071 120.997 121.223 -0.496 0.000 2.012 275 L HA -0.150 4.191 4.340 0.001 0.000 0.210 275 L C 2.484 179.085 176.870 -0.448 0.000 1.073 275 L CA 2.233 56.528 54.840 -0.908 0.000 0.748 275 L CB -1.222 40.139 42.059 -1.164 0.000 0.891 275 L HN 0.284 nan 8.230 nan 0.000 0.431 276 A N -1.179 121.468 122.820 -0.288 0.000 1.972 276 A HA -0.197 4.124 4.320 0.001 0.000 0.219 276 A C 2.002 179.518 177.584 -0.113 0.000 1.169 276 A CA 1.743 53.683 52.037 -0.161 0.000 0.635 276 A CB -0.725 18.213 19.000 -0.104 0.000 0.810 276 A HN 0.575 nan 8.150 nan 0.000 0.446 277 D N -1.285 119.044 120.400 -0.119 0.000 2.144 277 D HA -0.113 4.527 4.640 0.001 0.000 0.200 277 D C 1.552 177.847 176.300 -0.007 0.000 0.978 277 D CA 1.124 55.078 54.000 -0.078 0.000 0.833 277 D CB -0.233 40.530 40.800 -0.062 0.000 0.961 277 D HN 0.516 nan 8.370 nan 0.000 0.470 278 Y N 1.551 121.746 120.300 -0.176 0.000 2.263 278 Y HA -0.026 4.525 4.550 0.001 0.000 0.292 278 Y C 2.277 178.047 175.900 -0.216 0.000 1.130 278 Y CA 0.399 58.383 58.100 -0.195 0.000 1.179 278 Y CB -0.444 38.062 38.460 0.077 0.000 0.998 278 Y HN -0.030 nan 8.280 nan 0.000 0.532 279 K N 0.070 120.465 120.400 -0.008 0.000 2.097 279 K HA -0.208 4.112 4.320 0.001 0.000 0.206 279 K C 2.097 178.655 176.600 -0.070 0.000 1.049 279 K CA 1.557 57.818 56.287 -0.043 0.000 0.933 279 K CB -0.076 32.386 32.500 -0.065 0.000 0.717 279 K HN 0.012 nan 8.250 nan 0.000 0.442 280 K N 1.810 122.153 120.400 -0.095 0.000 2.026 280 K HA -0.070 4.251 4.320 0.001 0.000 0.208 280 K C 1.763 178.262 176.600 -0.169 0.000 1.048 280 K CA 1.276 57.504 56.287 -0.098 0.000 0.929 280 K CB -0.239 32.210 32.500 -0.085 0.000 0.713 280 K HN 0.062 nan 8.250 nan 0.000 0.439 281 I N 0.525 120.888 120.570 -0.345 0.000 2.315 281 I HA -0.232 3.939 4.170 0.001 0.000 0.248 281 I C 2.239 178.110 176.117 -0.410 0.000 1.117 281 I CA 1.037 61.990 61.300 -0.577 0.000 1.404 281 I CB -0.354 36.990 38.000 -1.093 0.000 1.071 281 I HN 0.298 nan 8.210 nan 0.000 0.419 282 A N 0.778 123.447 122.820 -0.251 0.000 1.877 282 A HA -0.240 4.080 4.320 0.001 0.000 0.216 282 A C 2.507 180.109 177.584 0.031 0.000 1.186 282 A CA 2.325 54.314 52.037 -0.080 0.000 0.620 282 A CB -0.878 18.136 19.000 0.023 0.000 0.822 282 A HN 0.515 nan 8.150 nan 0.000 0.443 283 S N -0.463 115.244 115.700 0.012 0.000 2.406 283 S HA -0.131 4.339 4.470 0.001 0.000 0.228 283 S C 1.921 176.547 174.600 0.044 0.000 1.020 283 S CA 1.406 59.634 58.200 0.048 0.000 0.965 283 S CB -0.285 62.929 63.200 0.024 0.000 0.798 283 S HN 0.588 nan 8.310 nan 0.000 0.488 284 K N 0.704 121.102 120.400 -0.002 0.000 2.026 284 K HA -0.042 4.278 4.320 0.001 0.000 0.208 284 K C 2.164 178.813 176.600 0.081 0.000 1.048 284 K CA 1.457 57.760 56.287 0.027 0.000 0.929 284 K CB -0.400 32.098 32.500 -0.003 0.000 0.713 284 K HN 0.377 nan 8.250 nan 0.000 0.439 285 L N 1.086 122.349 121.223 0.066 0.000 2.191 285 L HA -0.111 4.230 4.340 0.001 0.000 0.212 285 L C 1.808 178.811 176.870 0.220 0.000 1.103 285 L CA 1.665 56.601 54.840 0.161 0.000 0.769 285 L CB -0.352 41.725 42.059 0.030 0.000 0.908 285 L HN 0.063 nan 8.230 nan 0.000 0.438 286 S N -0.627 115.233 115.700 0.267 0.000 2.442 286 S HA -0.124 4.346 4.470 0.001 0.000 0.236 286 S C 1.714 176.395 174.600 0.135 0.000 1.007 286 S CA 1.161 59.528 58.200 0.279 0.000 0.965 286 S CB -0.210 63.108 63.200 0.197 0.000 0.773 286 S HN 0.528 nan 8.310 nan 0.000 0.504 287 K N 0.817 121.270 120.400 0.089 0.000 2.361 287 K HA 0.176 4.497 4.320 0.001 0.000 0.194 287 K C -0.048 176.551 176.600 -0.003 0.000 1.032 287 K CA -0.028 56.282 56.287 0.038 0.000 1.048 287 K CB 0.324 32.841 32.500 0.029 0.000 0.842 287 K HN 0.095 nan 8.250 nan 0.000 0.526 288 V N 3.287 123.179 119.914 -0.035 0.000 2.584 288 V HA -0.098 4.023 4.120 0.001 0.000 0.303 288 V C 0.675 176.699 176.094 -0.116 0.000 1.035 288 V CA 0.136 62.333 62.300 -0.172 0.000 1.172 288 V CB 0.175 31.724 31.823 -0.457 0.000 0.896 288 V HN 0.304 nan 8.190 nan 0.000 0.486 289 Q N 4.119 123.857 119.800 -0.104 0.000 2.450 289 Q HA -0.035 4.306 4.340 0.001 0.000 0.294 289 Q C 0.750 176.726 176.000 -0.039 0.000 1.129 289 Q CA 1.196 56.966 55.803 -0.054 0.000 0.970 289 Q CB 0.788 29.501 28.738 -0.042 0.000 1.294 289 Q HN 0.738 nan 8.270 nan 0.000 0.453 290 V N -0.894 119.014 119.914 -0.010 0.000 3.578 290 V HA 0.162 4.283 4.120 0.001 0.000 0.290 290 V C 1.334 177.437 176.094 0.014 0.000 1.376 290 V CA 0.875 63.181 62.300 0.009 0.000 1.083 290 V CB 0.311 32.143 31.823 0.014 0.000 0.911 290 V HN 0.607 nan 8.190 nan 0.000 0.433 291 S N 1.716 117.421 115.700 0.008 0.000 2.369 291 S HA -0.186 4.285 4.470 0.001 0.000 0.225 291 S C 1.197 175.812 174.600 0.024 0.000 1.043 291 S CA 2.103 60.311 58.200 0.014 0.000 1.074 291 S CB -0.565 62.641 63.200 0.011 0.000 0.962 291 S HN 0.746 nan 8.310 nan 0.000 0.433 292 N N 1.613 120.331 118.700 0.030 0.000 2.426 292 N HA 0.199 4.939 4.740 0.001 0.000 0.257 292 N C -1.896 173.649 175.510 0.059 0.000 1.002 292 N CA -1.984 51.094 53.050 0.046 0.000 0.942 292 N CB 1.682 40.203 38.487 0.056 0.000 1.112 292 N HN 0.052 nan 8.380 nan 0.000 0.499 293 P HA -0.029 nan 4.420 nan 0.000 0.220 293 P C 1.417 178.767 177.300 0.083 0.000 1.152 293 P CA 0.590 63.729 63.100 0.065 0.000 0.812 293 P CB 0.570 32.300 31.700 0.050 0.000 0.792 294 L N -0.470 120.802 121.223 0.082 0.000 2.447 294 L HA -0.120 4.221 4.340 0.001 0.000 0.225 294 L C 1.837 178.787 176.870 0.134 0.000 1.148 294 L CA 0.754 55.648 54.840 0.091 0.000 0.808 294 L CB -0.848 41.259 42.059 0.079 0.000 0.928 294 L HN 0.052 nan 8.230 nan 0.000 0.448 295 L N -4.884 116.442 121.223 0.172 0.000 2.611 295 L HA 0.178 4.519 4.340 0.001 0.000 0.229 295 L C 1.325 178.378 176.870 0.306 0.000 1.137 295 L CA 0.637 55.645 54.840 0.279 0.000 0.901 295 L CB -1.403 40.858 42.059 0.337 0.000 1.098 295 L HN 0.031 nan 8.230 nan 0.000 0.456 296 N N 1.049 119.872 118.700 0.204 0.000 2.120 296 N HA -0.099 4.642 4.740 0.001 0.000 0.188 296 N C -0.891 174.727 175.510 0.180 0.000 1.024 296 N CA 1.294 54.461 53.050 0.195 0.000 0.852 296 N CB -0.710 37.858 38.487 0.135 0.000 1.003 296 N HN 0.359 nan 8.380 nan 0.000 0.424 297 P HA -0.139 nan 4.420 nan 0.000 0.217 297 P C 0.734 178.023 177.300 -0.018 0.000 1.150 297 P CA 0.975 64.091 63.100 0.026 0.000 0.832 297 P CB 0.019 31.700 31.700 -0.031 0.000 0.787 298 Y N 0.558 120.854 120.300 -0.006 0.000 2.293 298 Y HA -0.127 4.424 4.550 0.001 0.000 0.291 298 Y C 2.031 177.864 175.900 -0.112 0.000 1.137 298 Y CA 1.331 59.327 58.100 -0.173 0.000 1.202 298 Y CB -0.506 37.854 38.460 -0.166 0.000 0.990 298 Y HN -0.108 nan 8.280 nan 0.000 0.537 299 K N -0.352 120.300 120.400 0.419 0.000 2.057 299 K HA -0.162 4.159 4.320 0.001 0.000 0.206 299 K C 1.571 178.333 176.600 0.269 0.000 1.050 299 K CA 1.508 58.089 56.287 0.491 0.000 0.935 299 K CB -0.152 32.620 32.500 0.455 0.000 0.715 299 K HN 0.226 nan 8.250 nan 0.000 0.439 300 D N 0.647 121.151 120.400 0.174 0.000 2.117 300 D HA -0.140 4.501 4.640 0.001 0.000 0.197 300 D C 1.962 178.281 176.300 0.032 0.000 0.987 300 D CA 0.876 54.947 54.000 0.117 0.000 0.829 300 D CB -0.407 40.437 40.800 0.073 0.000 0.961 300 D HN -0.099 nan 8.370 nan 0.000 0.460 301 V N 0.730 120.577 119.914 -0.111 0.000 2.282 301 V HA -0.273 3.848 4.120 0.001 0.000 0.249 301 V C 2.145 178.151 176.094 -0.148 0.000 1.057 301 V CA 1.512 63.665 62.300 -0.246 0.000 1.032 301 V CB -0.560 30.938 31.823 -0.542 0.000 0.645 301 V HN 0.090 nan 8.190 nan 0.000 0.447 302 F N 0.047 120.076 119.950 0.131 0.000 2.293 302 F HA -0.011 4.517 4.527 0.001 0.000 0.297 302 F C 2.403 178.301 175.800 0.163 0.000 1.089 302 F CA 1.157 59.279 58.000 0.203 0.000 1.377 302 F CB -0.663 38.559 39.000 0.370 0.000 1.051 302 F HN 0.223 nan 8.300 nan 0.000 0.511 303 E N 0.589 120.926 120.200 0.228 0.000 2.077 303 E HA -0.199 4.151 4.350 0.001 0.000 0.193 303 E C 2.342 179.044 176.600 0.171 0.000 0.989 303 E CA 1.179 57.668 56.400 0.148 0.000 0.800 303 E CB -0.109 29.707 29.700 0.193 0.000 0.746 303 E HN 0.290 nan 8.360 nan 0.000 0.452 304 A N 1.580 124.474 122.820 0.123 0.000 1.872 304 A HA -0.175 4.146 4.320 0.001 0.000 0.214 304 A C 2.133 179.754 177.584 0.062 0.000 1.187 304 A CA 1.599 53.689 52.037 0.088 0.000 0.614 304 A CB -0.487 18.541 19.000 0.046 0.000 0.826 304 A HN 0.220 nan 8.150 nan 0.000 0.442 305 K N -1.311 119.087 120.400 -0.003 0.000 2.032 305 K HA -0.182 4.139 4.320 0.001 0.000 0.209 305 K C 1.072 177.533 176.600 -0.231 0.000 1.048 305 K CA 1.840 58.025 56.287 -0.171 0.000 0.927 305 K CB -0.315 31.938 32.500 -0.412 0.000 0.712 305 K HN 0.575 nan 8.250 nan 0.000 0.441 306 Y N 0.187 120.490 120.300 0.005 0.000 2.470 306 Y HA 0.220 4.770 4.550 0.001 0.000 0.284 306 Y C 0.862 176.817 175.900 0.090 0.000 1.188 306 Y CA 0.142 58.182 58.100 -0.100 0.000 1.269 306 Y CB 0.565 38.838 38.460 -0.311 0.000 1.094 306 Y HN 0.318 nan 8.280 nan 0.000 0.518 307 G N 1.604 110.540 108.800 0.226 0.000 2.371 307 G HA2 -0.282 3.678 3.960 0.001 0.000 0.299 307 G HA3 -0.282 3.678 3.960 0.001 0.000 0.299 307 G C -0.375 174.670 174.900 0.242 0.000 1.014 307 G CA -0.004 45.235 45.100 0.232 0.000 1.097 307 G HN 0.344 nan 8.290 nan 0.000 0.512 308 L N -0.168 121.193 121.223 0.231 0.000 2.334 308 L HA 0.620 4.961 4.340 0.001 0.000 0.275 308 L C -0.199 176.827 176.870 0.259 0.000 1.036 308 L CA -1.169 53.819 54.840 0.248 0.000 0.807 308 L CB 1.400 43.612 42.059 0.256 0.000 1.231 308 L HN 0.012 nan 8.230 nan 0.000 0.438 309 D N 1.303 121.845 120.400 0.237 0.000 2.252 309 D HA 0.355 4.995 4.640 0.001 0.000 0.245 309 D C -0.696 175.706 176.300 0.171 0.000 1.009 309 D CA -0.425 53.685 54.000 0.182 0.000 0.870 309 D CB 2.551 43.424 40.800 0.122 0.000 1.251 309 D HN 0.287 nan 8.370 nan 0.000 0.460 310 K N 1.698 122.141 120.400 0.071 0.000 2.358 310 K HA 0.242 4.563 4.320 0.001 0.000 0.260 310 K C -0.738 175.810 176.600 -0.086 0.000 0.956 310 K CA -0.733 55.479 56.287 -0.125 0.000 0.834 310 K CB 0.991 33.324 32.500 -0.277 0.000 1.102 310 K HN 0.378 nan 8.250 nan 0.000 0.431 311 D N 3.135 123.481 120.400 -0.091 0.000 2.414 311 D HA 0.105 4.746 4.640 0.001 0.000 0.251 311 D C 1.061 177.326 176.300 -0.059 0.000 1.252 311 D CA -0.207 53.763 54.000 -0.050 0.000 0.999 311 D CB 0.597 41.379 40.800 -0.030 0.000 1.093 311 D HN 0.408 nan 8.370 nan 0.000 0.515 312 A N -0.130 122.670 122.820 -0.033 0.000 1.978 312 A HA -0.153 4.167 4.320 0.001 0.000 0.220 312 A C 2.028 179.591 177.584 -0.035 0.000 1.170 312 A CA 1.719 53.739 52.037 -0.027 0.000 0.636 312 A CB -0.888 18.103 19.000 -0.014 0.000 0.810 312 A HN 0.474 nan 8.150 nan 0.000 0.448 313 S N -1.643 114.033 115.700 -0.040 0.000 2.603 313 S HA 0.350 4.821 4.470 0.001 0.000 0.220 313 S C 1.357 175.920 174.600 -0.062 0.000 0.967 313 S CA 0.779 58.956 58.200 -0.039 0.000 0.920 313 S CB -0.016 63.167 63.200 -0.028 0.000 0.773 313 S HN 1.655 nan 8.310 nan 0.000 0.529 314 G N 1.481 110.219 108.800 -0.104 0.000 2.136 314 G HA2 -0.197 3.764 3.960 0.001 0.000 0.242 314 G HA3 -0.197 3.764 3.960 0.001 0.000 0.242 314 G C -0.076 174.666 174.900 -0.263 0.000 0.989 314 G CA -0.347 44.649 45.100 -0.174 0.000 0.682 314 G HN 0.403 nan 8.290 nan 0.000 0.522 315 I N 0.408 120.860 120.570 -0.197 0.000 2.428 315 I HA 0.489 4.660 4.170 0.001 0.000 0.296 315 I C 0.449 176.457 176.117 -0.182 0.000 0.985 315 I CA -1.581 59.636 61.300 -0.137 0.000 1.260 315 I CB 0.653 38.634 38.000 -0.033 0.000 1.389 315 I HN 0.030 nan 8.210 nan 0.000 0.484 316 Y N 3.214 123.545 120.300 0.051 0.000 2.352 316 Y HA 0.488 5.039 4.550 0.001 0.000 0.326 316 Y C 0.720 176.646 175.900 0.045 0.000 1.166 316 Y CA -0.289 57.849 58.100 0.062 0.000 1.182 316 Y CB 1.603 40.111 38.460 0.081 0.000 1.216 316 Y HN 0.606 nan 8.280 nan 0.000 0.474 317 S N -0.192 115.642 115.700 0.224 0.000 2.556 317 S HA 0.636 5.107 4.470 0.001 0.000 0.271 317 S C -1.492 173.194 174.600 0.144 0.000 1.135 317 S CA -1.073 57.208 58.200 0.135 0.000 0.858 317 S CB 1.095 64.347 63.200 0.088 0.000 1.114 317 S HN 0.330 nan 8.310 nan 0.000 0.468 318 V N 3.237 123.215 119.914 0.108 0.000 2.508 318 V HA 0.289 4.410 4.120 0.001 0.000 0.281 318 V C 0.486 176.657 176.094 0.129 0.000 1.041 318 V CA -0.483 61.898 62.300 0.136 0.000 1.016 318 V CB 0.630 32.510 31.823 0.094 0.000 0.984 318 V HN 0.931 nan 8.190 nan 0.000 0.478 319 N N 5.520 124.325 118.700 0.174 0.000 2.414 319 N HA 0.147 4.888 4.740 0.001 0.000 0.256 319 N C 0.909 176.537 175.510 0.198 0.000 1.029 319 N CA -0.539 52.605 53.050 0.157 0.000 0.948 319 N CB 1.271 39.851 38.487 0.156 0.000 1.102 319 N HN 0.470 nan 8.380 nan 0.000 0.496 320 I N 3.127 123.793 120.570 0.160 0.000 2.264 320 I HA -0.274 3.896 4.170 0.001 0.000 0.248 320 I C 1.729 177.999 176.117 0.255 0.000 1.111 320 I CA 0.895 62.319 61.300 0.207 0.000 1.382 320 I CB -0.888 37.197 38.000 0.141 0.000 1.060 320 I HN 0.587 nan 8.210 nan 0.000 0.418 321 N N 1.329 120.139 118.700 0.183 0.000 2.084 321 N HA -0.170 4.570 4.740 0.001 0.000 0.190 321 N C 1.799 177.416 175.510 0.177 0.000 1.030 321 N CA 1.215 54.362 53.050 0.161 0.000 0.849 321 N CB -0.226 38.330 38.487 0.115 0.000 1.012 321 N HN 0.439 nan 8.380 nan 0.000 0.423 322 K N 0.189 120.701 120.400 0.186 0.000 2.063 322 K HA -0.128 4.193 4.320 0.001 0.000 0.208 322 K C 1.970 178.703 176.600 0.222 0.000 1.048 322 K CA 0.902 57.299 56.287 0.183 0.000 0.928 322 K CB -0.349 32.264 32.500 0.188 0.000 0.713 322 K HN 0.079 nan 8.250 nan 0.000 0.442 323 F N 2.961 123.012 119.950 0.169 0.000 2.091 323 F HA -0.266 4.262 4.527 0.001 0.000 0.299 323 F C 1.816 177.738 175.800 0.203 0.000 1.103 323 F CA 1.579 59.696 58.000 0.195 0.000 1.228 323 F CB -0.287 38.791 39.000 0.131 0.000 0.984 323 F HN 0.048 nan 8.300 nan 0.000 0.477 324 N N 0.634 119.473 118.700 0.231 0.000 2.205 324 N HA -0.184 4.556 4.740 0.001 0.000 0.186 324 N C 1.449 177.019 175.510 0.101 0.000 1.015 324 N CA 1.585 54.751 53.050 0.193 0.000 0.862 324 N CB -0.609 38.026 38.487 0.246 0.000 0.986 324 N HN 0.414 nan 8.380 nan 0.000 0.429 325 D N 0.799 121.244 120.400 0.074 0.000 2.144 325 D HA -0.013 4.628 4.640 0.001 0.000 0.200 325 D C 2.131 178.417 176.300 -0.025 0.000 0.978 325 D CA 0.387 54.408 54.000 0.036 0.000 0.833 325 D CB -0.075 40.753 40.800 0.046 0.000 0.961 325 D HN 0.296 nan 8.370 nan 0.000 0.470 326 I N 0.152 120.686 120.570 -0.059 0.000 2.202 326 I HA -0.250 3.921 4.170 0.001 0.000 0.242 326 I C 2.250 178.227 176.117 -0.233 0.000 1.091 326 I CA 0.629 61.842 61.300 -0.146 0.000 1.368 326 I CB -0.200 37.760 38.000 -0.067 0.000 1.058 326 I HN -0.116 nan 8.210 nan 0.000 0.410 327 F N 1.933 121.636 119.950 -0.412 0.000 2.095 327 F HA -0.303 4.225 4.527 0.001 0.000 0.298 327 F C 2.603 178.348 175.800 -0.091 0.000 1.104 327 F CA 1.986 59.819 58.000 -0.279 0.000 1.232 327 F CB -0.279 38.580 39.000 -0.235 0.000 0.987 327 F HN -0.120 nan 8.300 nan 0.000 0.475 328 K N 0.304 120.737 120.400 0.055 0.000 2.063 328 K HA -0.234 4.087 4.320 0.001 0.000 0.208 328 K C 2.102 178.611 176.600 -0.152 0.000 1.048 328 K CA 1.702 57.987 56.287 -0.004 0.000 0.928 328 K CB -0.114 32.401 32.500 0.026 0.000 0.713 328 K HN 0.234 nan 8.250 nan 0.000 0.442 329 K N 0.626 120.913 120.400 -0.189 0.000 2.002 329 K HA -0.118 4.202 4.320 0.001 0.000 0.209 329 K C 2.163 178.616 176.600 -0.244 0.000 1.048 329 K CA 1.688 57.842 56.287 -0.221 0.000 0.930 329 K CB -0.203 32.189 32.500 -0.181 0.000 0.714 329 K HN 0.115 nan 8.250 nan 0.000 0.438 330 L N -0.429 120.541 121.223 -0.421 0.000 2.043 330 L HA -0.222 4.119 4.340 0.001 0.000 0.212 330 L C 1.745 178.227 176.870 -0.646 0.000 1.075 330 L CA 1.424 55.894 54.840 -0.618 0.000 0.752 330 L CB -0.300 41.104 42.059 -1.091 0.000 0.891 330 L HN 0.267 nan 8.230 nan 0.000 0.432 331 Y N -2.294 117.872 120.300 -0.224 0.000 2.458 331 Y HA 0.136 4.686 4.550 0.001 0.000 0.256 331 Y C 2.388 178.217 175.900 -0.117 0.000 1.159 331 Y CA -0.138 57.864 58.100 -0.163 0.000 1.261 331 Y CB 0.037 38.290 38.460 -0.344 0.000 1.119 331 Y HN -0.022 nan 8.280 nan 0.000 0.524 332 S N -0.334 115.294 115.700 -0.120 0.000 2.489 332 S HA 0.036 4.507 4.470 0.001 0.000 0.228 332 S C 0.033 174.486 174.600 -0.244 0.000 0.995 332 S CA 0.283 58.361 58.200 -0.203 0.000 0.934 332 S CB -0.295 62.702 63.200 -0.339 0.000 0.771 332 S HN 0.132 nan 8.310 nan 0.000 0.522 333 F N 2.773 122.679 119.950 -0.074 0.000 2.421 333 F HA 0.394 4.922 4.527 0.001 0.000 0.358 333 F C 0.940 176.677 175.800 -0.105 0.000 1.115 333 F CA -0.526 57.410 58.000 -0.107 0.000 1.160 333 F CB 0.697 39.592 39.000 -0.175 0.000 1.123 333 F HN -0.094 nan 8.300 nan 0.000 0.508 334 T N -0.964 113.638 114.554 0.081 0.000 2.883 334 T HA 0.284 4.635 4.350 0.001 0.000 0.301 334 T C 0.641 175.283 174.700 -0.096 0.000 1.158 334 T CA -0.809 61.279 62.100 -0.019 0.000 1.007 334 T CB 1.765 70.651 68.868 0.030 0.000 1.186 334 T HN 0.615 nan 8.240 nan 0.000 0.499 335 E N 0.464 120.532 120.200 -0.220 0.000 2.077 335 E HA -0.129 4.222 4.350 0.001 0.000 0.193 335 E C 1.440 177.861 176.600 -0.298 0.000 0.989 335 E CA 1.209 57.440 56.400 -0.282 0.000 0.800 335 E CB -0.214 29.270 29.700 -0.360 0.000 0.746 335 E HN 0.658 nan 8.360 nan 0.000 0.452 336 F N 1.948 121.604 119.950 -0.490 0.000 2.095 336 F HA -0.233 4.295 4.527 0.001 0.000 0.298 336 F C 1.795 177.497 175.800 -0.164 0.000 1.104 336 F CA 2.057 59.855 58.000 -0.336 0.000 1.232 336 F CB -0.069 38.781 39.000 -0.251 0.000 0.987 336 F HN 0.057 nan 8.300 nan 0.000 0.475 337 D N 0.301 120.717 120.400 0.026 0.000 2.149 337 D HA -0.120 4.521 4.640 0.001 0.000 0.201 337 D C 2.459 178.727 176.300 -0.054 0.000 0.972 337 D CA 1.168 55.160 54.000 -0.013 0.000 0.835 337 D CB -0.416 40.421 40.800 0.062 0.000 0.966 337 D HN 0.352 nan 8.370 nan 0.000 0.476 338 L N 0.827 122.028 121.223 -0.036 0.000 2.141 338 L HA -0.082 4.258 4.340 0.001 0.000 0.209 338 L C 2.561 179.444 176.870 0.022 0.000 1.094 338 L CA 0.741 55.607 54.840 0.044 0.000 0.763 338 L CB -0.339 41.700 42.059 -0.034 0.000 0.908 338 L HN -0.036 nan 8.230 nan 0.000 0.437 339 A N -0.158 122.563 122.820 -0.165 0.000 1.902 339 A HA -0.209 4.112 4.320 0.001 0.000 0.217 339 A C 2.355 179.848 177.584 -0.151 0.000 1.181 339 A CA 2.369 54.281 52.037 -0.209 0.000 0.623 339 A CB -0.883 17.895 19.000 -0.369 0.000 0.818 339 A HN 0.377 nan 8.150 nan 0.000 0.443 340 T N 0.302 114.721 114.554 -0.225 0.000 2.652 340 T HA -0.143 4.207 4.350 0.001 0.000 0.267 340 T C 1.961 176.647 174.700 -0.023 0.000 1.039 340 T CA 1.544 63.553 62.100 -0.152 0.000 1.153 340 T CB -0.198 68.559 68.868 -0.185 0.000 0.863 340 T HN 0.390 nan 8.240 nan 0.000 0.428 341 K N 0.633 121.042 120.400 0.015 0.000 2.063 341 K HA -0.018 4.303 4.320 0.001 0.000 0.208 341 K C 1.852 178.444 176.600 -0.014 0.000 1.048 341 K CA 1.279 57.573 56.287 0.013 0.000 0.928 341 K CB -0.579 31.950 32.500 0.048 0.000 0.713 341 K HN 0.422 nan 8.250 nan 0.000 0.442 342 F N 1.406 121.316 119.950 -0.066 0.000 2.797 342 F HA 0.033 4.561 4.527 0.001 0.000 0.302 342 F C 0.251 176.040 175.800 -0.018 0.000 1.130 342 F CA 0.074 58.042 58.000 -0.052 0.000 1.387 342 F CB -0.012 38.945 39.000 -0.070 0.000 1.107 342 F HN 0.053 nan 8.300 nan 0.000 0.577 343 Q N 0.460 120.350 119.800 0.151 0.000 2.453 343 Q HA -0.175 4.165 4.340 0.001 0.000 0.330 343 Q C -1.066 175.101 176.000 0.278 0.000 1.417 343 Q CA 0.029 55.974 55.803 0.236 0.000 0.902 343 Q CB -1.795 27.054 28.738 0.185 0.000 1.154 343 Q HN 0.156 nan 8.270 nan 0.000 0.395 344 V N 0.580 120.478 119.914 -0.027 0.000 2.823 344 V HA 0.452 4.572 4.120 0.001 0.000 0.312 344 V C -0.062 175.561 176.094 -0.785 0.000 1.072 344 V CA -0.947 61.196 62.300 -0.261 0.000 0.937 344 V CB 2.282 34.041 31.823 -0.106 0.000 1.013 344 V HN 0.220 nan 8.190 nan 0.000 0.430 345 K N 3.132 122.917 120.400 -1.026 0.000 2.234 345 K HA 0.608 4.929 4.320 0.001 0.000 0.282 345 K C -0.496 175.907 176.600 -0.329 0.000 1.039 345 K CA -0.135 55.561 56.287 -0.985 0.000 0.928 345 K CB 0.698 32.572 32.500 -1.043 0.000 1.039 345 K HN 0.984 nan 8.250 nan 0.000 0.470 346 C N 2.015 121.110 119.300 -0.342 0.000 2.971 346 C HA 0.906 5.366 4.460 0.001 0.000 0.310 346 C C 0.448 175.055 174.990 -0.638 0.000 1.285 346 C CA -1.014 57.734 59.018 -0.449 0.000 1.593 346 C CB 0.692 28.238 27.740 -0.323 0.000 2.076 346 C HN 0.969 nan 8.230 nan 0.000 0.472 347 A N 0.891 123.058 122.820 -1.087 0.000 2.475 347 A HA 0.295 4.616 4.320 0.001 0.000 0.239 347 A C 1.299 178.911 177.584 0.047 0.000 1.087 347 A CA 0.775 52.400 52.037 -0.687 0.000 0.779 347 A CB 0.019 18.650 19.000 -0.616 0.000 1.036 347 A HN 1.181 nan 8.150 nan 0.000 0.506 348 Q N -0.378 119.487 119.800 0.108 0.000 2.119 348 Q HA 0.025 4.365 4.340 0.001 0.000 0.201 348 Q C 0.720 176.823 176.000 0.171 0.000 0.972 348 Q CA 2.122 58.036 55.803 0.185 0.000 0.847 348 Q CB 0.008 28.839 28.738 0.154 0.000 0.903 348 Q HN 0.957 nan 8.270 nan 0.000 0.433 349 T N -2.490 112.039 114.554 -0.042 0.000 2.802 349 T HA 0.191 4.541 4.350 0.001 0.000 0.311 349 T C -0.486 173.662 174.700 -0.920 0.000 1.405 349 T CA -0.532 61.343 62.100 -0.375 0.000 1.016 349 T CB 0.225 69.016 68.868 -0.128 0.000 1.352 349 T HN 0.153 nan 8.240 nan 0.000 0.498 350 Y N 3.107 122.572 120.300 -1.393 0.000 2.263 350 Y HA 0.320 4.870 4.550 0.001 0.000 0.292 350 Y C 0.980 176.594 175.900 -0.478 0.000 1.130 350 Y CA 0.873 58.332 58.100 -1.069 0.000 1.179 350 Y CB 0.088 38.058 38.460 -0.817 0.000 0.998 350 Y HN 0.503 nan 8.280 nan 0.000 0.532 351 I N 1.484 121.800 120.570 -0.422 0.000 2.692 351 I HA 0.322 4.493 4.170 0.001 0.000 0.284 351 I C 0.820 176.717 176.117 -0.366 0.000 1.159 351 I CA 1.037 62.147 61.300 -0.317 0.000 1.423 351 I CB -0.293 37.655 38.000 -0.087 0.000 1.380 351 I HN 0.439 nan 8.210 nan 0.000 0.580 352 G N 5.192 113.719 108.800 -0.454 0.000 2.326 352 G HA2 0.171 4.132 3.960 0.001 0.000 0.413 352 G HA3 0.171 4.132 3.960 0.001 0.000 0.413 352 G C -1.383 173.034 174.900 -0.806 0.000 1.444 352 G CA -0.879 43.821 45.100 -0.666 0.000 1.002 352 G HN 0.641 nan 8.290 nan 0.000 0.649 353 Q N 0.053 119.437 119.800 -0.693 0.000 2.372 353 Q HA 0.720 5.061 4.340 0.001 0.000 0.259 353 Q C -1.587 174.128 176.000 -0.475 0.000 0.993 353 Q CA -0.583 54.954 55.803 -0.444 0.000 0.854 353 Q CB 0.675 29.281 28.738 -0.220 0.000 1.231 353 Q HN 0.510 nan 8.270 nan 0.000 0.462 354 Y N 1.908 122.170 120.300 -0.063 0.000 2.393 354 Y HA 0.402 4.952 4.550 0.001 0.000 0.341 354 Y C 0.036 175.940 175.900 0.007 0.000 0.988 354 Y CA -1.059 57.030 58.100 -0.019 0.000 1.078 354 Y CB 1.612 40.013 38.460 -0.099 0.000 1.203 354 Y HN 0.485 nan 8.280 nan 0.000 0.453 355 K N 2.452 122.939 120.400 0.145 0.000 2.298 355 K HA 0.250 4.570 4.320 0.001 0.000 0.280 355 K C -1.405 175.035 176.600 -0.267 0.000 1.032 355 K CA -0.245 56.007 56.287 -0.060 0.000 0.958 355 K CB 0.424 32.836 32.500 -0.147 0.000 0.978 355 K HN 0.624 nan 8.250 nan 0.000 0.472 356 Y N 2.943 122.884 120.300 -0.598 0.000 2.320 356 Y HA 0.360 4.911 4.550 0.001 0.000 0.324 356 Y C -0.401 174.951 175.900 -0.913 0.000 1.190 356 Y CA -0.134 57.517 58.100 -0.748 0.000 1.215 356 Y CB 0.862 38.416 38.460 -1.510 0.000 1.221 356 Y HN 0.398 nan 8.280 nan 0.000 0.486 357 F N 0.816 120.677 119.950 -0.149 0.000 2.601 357 F HA 0.377 4.905 4.527 0.001 0.000 0.309 357 F C -0.290 175.506 175.800 -0.007 0.000 1.089 357 F CA -1.517 56.445 58.000 -0.062 0.000 0.940 357 F CB 1.840 40.767 39.000 -0.122 0.000 1.273 357 F HN 0.187 nan 8.300 nan 0.000 0.450 358 K N 3.045 123.562 120.400 0.194 0.000 2.322 358 K HA 0.479 4.800 4.320 0.001 0.000 0.283 358 K C -0.976 175.541 176.600 -0.138 0.000 1.042 358 K CA -0.299 55.911 56.287 -0.127 0.000 0.958 358 K CB 0.543 32.981 32.500 -0.103 0.000 0.984 358 K HN 0.631 nan 8.250 nan 0.000 0.473 359 L N 3.255 124.333 121.223 -0.241 0.000 2.305 359 L HA 0.157 4.497 4.340 0.001 0.000 0.281 359 L C 0.371 177.169 176.870 -0.120 0.000 1.085 359 L CA -0.518 54.233 54.840 -0.147 0.000 0.813 359 L CB 1.537 43.520 42.059 -0.125 0.000 1.157 359 L HN 0.698 nan 8.230 nan 0.000 0.436 360 S N 1.971 117.631 115.700 -0.066 0.000 2.568 360 S HA -0.052 4.418 4.470 0.001 0.000 0.282 360 S C 0.446 175.035 174.600 -0.018 0.000 1.338 360 S CA -0.444 57.735 58.200 -0.036 0.000 1.045 360 S CB 0.183 63.374 63.200 -0.015 0.000 0.873 360 S HN 0.652 nan 8.310 nan 0.000 0.516 361 N N 1.727 120.419 118.700 -0.013 0.000 1.801 361 N HA -0.142 4.598 4.740 0.001 0.000 0.315 361 N C 0.569 176.083 175.510 0.006 0.000 1.326 361 N CA 0.395 53.442 53.050 -0.004 0.000 0.840 361 N CB -0.307 38.188 38.487 0.012 0.000 1.126 361 N HN 0.595 nan 8.380 nan 0.000 0.499 362 L N 3.297 124.500 121.223 -0.033 0.000 2.376 362 L HA -0.082 4.258 4.340 0.001 0.000 0.219 362 L C 1.605 178.507 176.870 0.053 0.000 1.133 362 L CA 0.564 55.373 54.840 -0.052 0.000 0.816 362 L CB -0.098 41.854 42.059 -0.177 0.000 0.933 362 L HN 0.604 nan 8.230 nan 0.000 0.449 363 L N -0.355 120.889 121.223 0.035 0.000 2.612 363 L HA 0.040 4.381 4.340 0.001 0.000 0.230 363 L C 0.633 177.529 176.870 0.043 0.000 1.140 363 L CA -0.076 54.789 54.840 0.041 0.000 0.896 363 L CB -0.422 41.652 42.059 0.024 0.000 1.065 363 L HN 0.216 nan 8.230 nan 0.000 0.447 364 N N 0.726 119.459 118.700 0.055 0.000 2.462 364 N HA 0.026 4.766 4.740 0.001 0.000 0.242 364 N C 0.389 175.935 175.510 0.061 0.000 1.010 364 N CA -0.108 52.972 53.050 0.050 0.000 0.939 364 N CB 0.933 39.449 38.487 0.049 0.000 1.127 364 N HN 0.033 nan 8.380 nan 0.000 0.509 365 D N 1.390 121.811 120.400 0.034 0.000 2.350 365 D HA -0.057 4.584 4.640 0.001 0.000 0.216 365 D C 0.784 177.094 176.300 0.017 0.000 0.968 365 D CA 0.772 54.780 54.000 0.014 0.000 0.894 365 D CB 0.417 41.212 40.800 -0.008 0.000 0.909 365 D HN 0.460 nan 8.370 nan 0.000 0.520 366 S N 0.055 115.773 115.700 0.030 0.000 2.461 366 S HA 0.050 4.521 4.470 0.001 0.000 0.228 366 S C 2.038 176.672 174.600 0.058 0.000 1.005 366 S CA 0.287 58.505 58.200 0.031 0.000 0.942 366 S CB 0.456 63.671 63.200 0.025 0.000 0.776 366 S HN 0.303 nan 8.310 nan 0.000 0.514 367 I N -1.711 118.913 120.570 0.090 0.000 2.947 367 I HA 0.219 4.389 4.170 0.001 0.000 0.263 367 I C -0.050 176.214 176.117 0.245 0.000 1.130 367 I CA 0.431 61.830 61.300 0.166 0.000 1.448 367 I CB 0.399 38.499 38.000 0.167 0.000 1.222 367 I HN 0.191 nan 8.210 nan 0.000 0.453 368 Y N 2.717 123.002 120.300 -0.025 0.000 2.396 368 Y HA 0.377 4.928 4.550 0.001 0.000 0.332 368 Y C -1.061 174.764 175.900 -0.124 0.000 1.034 368 Y CA -1.380 56.612 58.100 -0.181 0.000 1.057 368 Y CB 0.971 39.209 38.460 -0.369 0.000 1.220 368 Y HN 0.162 nan 8.280 nan 0.000 0.440 369 N N 4.242 122.634 118.700 -0.512 0.000 2.509 369 N HA 0.332 5.072 4.740 0.001 0.000 0.280 369 N C 0.034 175.263 175.510 -0.467 0.000 1.306 369 N CA -0.756 52.082 53.050 -0.353 0.000 0.782 369 N CB 0.734 39.116 38.487 -0.176 0.000 1.493 369 N HN 0.406 nan 8.380 nan 0.000 0.498 370 I N 0.239 120.663 120.570 -0.243 0.000 2.118 370 I HA -0.254 3.917 4.170 0.001 0.000 0.241 370 I C 2.123 178.149 176.117 -0.151 0.000 1.070 370 I CA 2.225 63.424 61.300 -0.168 0.000 1.327 370 I CB -1.673 36.277 38.000 -0.083 0.000 1.034 370 I HN 0.818 nan 8.210 nan 0.000 0.405 371 S N -0.405 115.215 115.700 -0.133 0.000 2.470 371 S HA -0.014 4.456 4.470 0.001 0.000 0.225 371 S C 1.483 176.022 174.600 -0.101 0.000 1.006 371 S CA 0.560 58.696 58.200 -0.105 0.000 0.934 371 S CB -0.099 63.048 63.200 -0.089 0.000 0.778 371 S HN 0.588 nan 8.310 nan 0.000 0.517 372 E N 0.369 120.487 120.200 -0.137 0.000 2.541 372 E HA 0.397 4.748 4.350 0.001 0.000 0.219 372 E C 1.256 177.771 176.600 -0.141 0.000 0.922 372 E CA 0.080 56.424 56.400 -0.093 0.000 1.095 372 E CB 0.793 30.456 29.700 -0.062 0.000 1.112 372 E HN 0.502 nan 8.360 nan 0.000 0.516 373 G N 1.490 110.056 108.800 -0.390 0.000 2.556 373 G HA2 -0.395 3.566 3.960 0.001 0.000 0.283 373 G HA3 -0.395 3.566 3.960 0.001 0.000 0.283 373 G C 0.457 175.131 174.900 -0.377 0.000 1.177 373 G CA 0.632 45.295 45.100 -0.728 0.000 0.978 373 G HN 0.226 nan 8.290 nan 0.000 0.554 374 Y N 1.723 122.088 120.300 0.109 0.000 2.395 374 Y HA 0.125 4.675 4.550 0.001 0.000 0.293 374 Y C 2.271 178.220 175.900 0.082 0.000 1.123 374 Y CA 1.337 59.529 58.100 0.154 0.000 1.227 374 Y CB -0.239 38.326 38.460 0.175 0.000 1.012 374 Y HN 0.404 nan 8.280 nan 0.000 0.552 375 N N 0.985 119.819 118.700 0.223 0.000 3.243 375 N HA 0.163 4.904 4.740 0.001 0.000 0.310 375 N C -0.831 174.725 175.510 0.076 0.000 1.313 375 N CA -0.105 53.041 53.050 0.161 0.000 1.204 375 N CB -0.335 38.275 38.487 0.205 0.000 1.483 375 N HN 0.173 nan 8.380 nan 0.000 0.553 376 I N 1.242 121.849 120.570 0.061 0.000 2.598 376 I HA -0.094 4.076 4.170 0.001 0.000 0.284 376 I C 1.075 177.199 176.117 0.012 0.000 1.140 376 I CA 0.190 61.501 61.300 0.019 0.000 1.420 376 I CB -0.086 37.927 38.000 0.021 0.000 1.387 376 I HN 0.548 nan 8.210 nan 0.000 0.553 377 N N 3.821 122.518 118.700 -0.005 0.000 1.194 377 N HA -0.418 4.322 4.740 0.001 0.000 0.131 377 N C 1.134 176.638 175.510 -0.010 0.000 0.688 377 N CA 1.664 54.708 53.050 -0.011 0.000 0.927 377 N CB -0.627 37.853 38.487 -0.010 0.000 1.224 377 N HN 0.803 nan 8.380 nan 0.000 0.529 378 N N 0.970 119.664 118.700 -0.011 0.000 2.247 378 N HA -0.104 4.636 4.740 0.001 0.000 0.189 378 N C 1.388 176.892 175.510 -0.010 0.000 1.009 378 N CA 1.395 54.437 53.050 -0.014 0.000 0.872 378 N CB -0.214 38.265 38.487 -0.012 0.000 0.980 378 N HN 0.413 nan 8.380 nan 0.000 0.436 379 L N 0.309 121.536 121.223 0.007 0.000 2.549 379 L HA -0.109 4.232 4.340 0.001 0.000 0.229 379 L C 2.125 179.011 176.870 0.027 0.000 1.158 379 L CA 0.675 55.531 54.840 0.026 0.000 0.842 379 L CB -0.454 41.638 42.059 0.055 0.000 0.952 379 L HN 0.423 nan 8.230 nan 0.000 0.452 380 K N -0.188 120.209 120.400 -0.004 0.000 2.211 380 K HA -0.044 4.277 4.320 0.001 0.000 0.203 380 K C 0.745 177.252 176.600 -0.155 0.000 1.050 380 K CA 0.446 56.706 56.287 -0.045 0.000 0.945 380 K CB -0.503 31.965 32.500 -0.053 0.000 0.732 380 K HN 0.062 nan 8.250 nan 0.000 0.451 381 V N 4.084 123.931 119.914 -0.111 0.000 2.458 381 V HA -0.083 4.038 4.120 0.001 0.000 0.287 381 V C -0.058 175.950 176.094 -0.143 0.000 1.009 381 V CA 0.362 62.581 62.300 -0.136 0.000 1.091 381 V CB -0.536 31.243 31.823 -0.073 0.000 0.960 381 V HN 0.594 nan 8.190 nan 0.000 0.476 382 N N 4.506 123.047 118.700 -0.266 0.000 2.725 382 N HA -0.261 4.479 4.740 0.001 0.000 0.249 382 N C 0.126 175.631 175.510 -0.009 0.000 1.103 382 N CA 1.020 53.962 53.050 -0.179 0.000 0.707 382 N CB -1.195 37.298 38.487 0.011 0.000 1.043 382 N HN 0.750 nan 8.380 nan 0.000 0.553 383 F N -1.655 118.337 119.950 0.069 0.000 3.079 383 F HA -0.294 4.234 4.527 0.001 0.000 0.274 383 F C 1.680 177.603 175.800 0.205 0.000 0.940 383 F CA 1.204 59.259 58.000 0.092 0.000 0.932 383 F CB -2.044 36.942 39.000 -0.024 0.000 0.891 383 F HN 0.301 nan 8.300 nan 0.000 0.722 384 R N 0.968 121.606 120.500 0.230 0.000 2.152 384 R HA -0.084 4.256 4.340 0.001 0.000 0.232 384 R C 2.388 178.758 176.300 0.117 0.000 1.117 384 R CA 1.441 57.633 56.100 0.153 0.000 0.981 384 R CB -0.581 29.756 30.300 0.060 0.000 0.870 384 R HN 0.538 nan 8.270 nan 0.000 0.451 385 G N -0.031 108.860 108.800 0.151 0.000 2.432 385 G HA2 -0.258 3.702 3.960 0.001 0.000 0.219 385 G HA3 -0.258 3.702 3.960 0.001 0.000 0.219 385 G C 1.149 176.109 174.900 0.099 0.000 1.135 385 G CA 0.360 45.542 45.100 0.136 0.000 0.767 385 G HN 0.408 nan 8.290 nan 0.000 0.550 386 Q N -0.272 119.634 119.800 0.176 0.000 2.424 386 Q HA 0.066 4.407 4.340 0.001 0.000 0.204 386 Q C 0.605 176.612 176.000 0.011 0.000 0.933 386 Q CA -0.472 55.381 55.803 0.083 0.000 0.929 386 Q CB 0.167 29.038 28.738 0.221 0.000 1.037 386 Q HN 0.305 nan 8.270 nan 0.000 0.511 387 N N 0.755 119.455 118.700 0.001 0.000 2.438 387 N HA 0.002 4.743 4.740 0.001 0.000 0.267 387 N C 0.387 175.680 175.510 -0.362 0.000 1.222 387 N CA 0.152 52.983 53.050 -0.365 0.000 0.930 387 N CB 1.233 39.540 38.487 -0.299 0.000 1.083 387 N HN 0.158 nan 8.380 nan 0.000 0.476 388 A N 4.487 127.032 122.820 -0.458 0.000 2.019 388 A HA -0.166 4.155 4.320 0.001 0.000 0.219 388 A C 1.691 179.071 177.584 -0.340 0.000 1.164 388 A CA 1.460 53.247 52.037 -0.417 0.000 0.644 388 A CB -0.226 18.492 19.000 -0.469 0.000 0.805 388 A HN 0.858 nan 8.150 nan 0.000 0.449 389 N N -0.628 117.883 118.700 -0.315 0.000 2.387 389 N HA 0.160 4.900 4.740 0.001 0.000 0.176 389 N C 1.440 176.838 175.510 -0.187 0.000 1.022 389 N CA 0.666 53.577 53.050 -0.233 0.000 0.883 389 N CB -0.051 38.309 38.487 -0.212 0.000 1.019 389 N HN 0.363 nan 8.380 nan 0.000 0.435 390 L N -0.277 120.831 121.223 -0.192 0.000 2.209 390 L HA 0.096 4.436 4.340 0.001 0.000 0.207 390 L C 0.531 177.331 176.870 -0.117 0.000 1.094 390 L CA 0.645 55.405 54.840 -0.134 0.000 0.790 390 L CB 0.041 42.033 42.059 -0.112 0.000 0.932 390 L HN 0.162 nan 8.230 nan 0.000 0.447 391 N N -0.194 118.419 118.700 -0.146 0.000 2.696 391 N HA 0.134 4.875 4.740 0.001 0.000 0.308 391 N C -1.683 173.724 175.510 -0.172 0.000 1.915 391 N CA -1.720 51.255 53.050 -0.125 0.000 0.906 391 N CB 0.547 38.979 38.487 -0.092 0.000 1.284 391 N HN -0.096 nan 8.380 nan 0.000 0.488 392 P HA -0.225 nan 4.420 nan 0.000 0.220 392 P C 0.905 178.100 177.300 -0.175 0.000 1.144 392 P CA 0.977 63.958 63.100 -0.200 0.000 0.800 392 P CB 0.195 31.795 31.700 -0.168 0.000 0.772 393 R N 1.234 121.659 120.500 -0.126 0.000 2.193 393 R HA -0.072 4.268 4.340 0.001 0.000 0.229 393 R C 2.452 178.694 176.300 -0.096 0.000 1.110 393 R CA 1.404 57.450 56.100 -0.090 0.000 0.988 393 R CB -1.542 28.730 30.300 -0.047 0.000 0.871 393 R HN 0.288 nan 8.270 nan 0.000 0.458 394 I N -0.961 119.516 120.570 -0.154 0.000 2.916 394 I HA 0.094 4.265 4.170 0.001 0.000 0.267 394 I C 0.116 176.109 176.117 -0.207 0.000 1.263 394 I CA 0.433 61.618 61.300 -0.191 0.000 1.471 394 I CB -0.103 37.581 38.000 -0.526 0.000 1.089 394 I HN -0.027 nan 8.210 nan 0.000 0.468 395 I N 1.537 121.976 120.570 -0.219 0.000 2.530 395 I HA 0.413 4.583 4.170 0.001 0.000 0.297 395 I C -0.211 175.830 176.117 -0.128 0.000 1.011 395 I CA -0.259 60.917 61.300 -0.206 0.000 1.107 395 I CB 1.836 39.623 38.000 -0.356 0.000 1.285 395 I HN 0.012 nan 8.210 nan 0.000 0.436 396 T N 5.530 120.040 114.554 -0.075 0.000 2.876 396 T HA 0.493 4.844 4.350 0.001 0.000 0.289 396 T C -2.574 172.131 174.700 0.008 0.000 1.014 396 T CA -1.359 60.718 62.100 -0.038 0.000 0.986 396 T CB 2.086 70.934 68.868 -0.033 0.000 1.021 396 T HN 0.376 nan 8.240 nan 0.000 0.458 397 P HA 0.286 nan 4.420 nan 0.000 0.271 397 P C -0.731 176.597 177.300 0.047 0.000 1.218 397 P CA -0.358 62.771 63.100 0.049 0.000 0.780 397 P CB 0.776 32.495 31.700 0.030 0.000 0.901 398 I N 2.289 122.886 120.570 0.045 0.000 2.282 398 I HA 0.063 4.234 4.170 0.001 0.000 0.290 398 I C 0.675 176.806 176.117 0.022 0.000 1.090 398 I CA -0.332 60.960 61.300 -0.012 0.000 1.231 398 I CB 0.107 38.020 38.000 -0.146 0.000 1.434 398 I HN 0.234 nan 8.210 nan 0.000 0.487 399 T N 5.072 119.659 114.554 0.054 0.000 2.867 399 T HA 0.070 4.421 4.350 0.001 0.000 0.290 399 T C 1.303 176.048 174.700 0.075 0.000 1.025 399 T CA 1.193 63.331 62.100 0.064 0.000 1.146 399 T CB 0.603 69.515 68.868 0.074 0.000 1.024 399 T HN 1.070 nan 8.240 nan 0.000 0.519 400 G N 2.848 111.685 108.800 0.063 0.000 2.268 400 G HA2 -0.282 3.679 3.960 0.001 0.000 0.240 400 G HA3 -0.282 3.679 3.960 0.001 0.000 0.240 400 G C 0.344 175.284 174.900 0.066 0.000 1.010 400 G CA 0.139 45.279 45.100 0.067 0.000 0.618 400 G HN 0.865 nan 8.290 nan 0.000 0.516 401 R N 1.312 121.849 120.500 0.061 0.000 2.538 401 R HA 0.391 4.731 4.340 0.001 0.000 0.282 401 R C 1.616 177.950 176.300 0.058 0.000 1.009 401 R CA 1.327 57.462 56.100 0.058 0.000 1.063 401 R CB -0.356 29.968 30.300 0.041 0.000 0.945 401 R HN 1.573 nan 8.270 nan 0.000 0.414 402 G N 3.856 112.693 108.800 0.062 0.000 2.166 402 G HA2 -0.307 3.653 3.960 0.001 0.000 0.260 402 G HA3 -0.307 3.653 3.960 0.001 0.000 0.260 402 G C 0.600 175.543 174.900 0.072 0.000 0.986 402 G CA 0.465 45.605 45.100 0.067 0.000 0.683 402 G HN 0.659 nan 8.290 nan 0.000 0.527 403 L N 0.222 121.483 121.223 0.064 0.000 2.093 403 L HA -0.019 4.322 4.340 0.001 0.000 0.208 403 L C 3.053 179.965 176.870 0.069 0.000 1.085 403 L CA 2.207 57.085 54.840 0.063 0.000 0.755 403 L CB -0.183 41.908 42.059 0.054 0.000 0.904 403 L HN 0.584 nan 8.230 nan 0.000 0.435 404 V N -2.320 117.631 119.914 0.062 0.000 2.548 404 V HA -0.248 3.873 4.120 0.001 0.000 0.249 404 V C 2.437 178.570 176.094 0.065 0.000 1.055 404 V CA 1.942 64.275 62.300 0.056 0.000 1.065 404 V CB -0.713 31.136 31.823 0.043 0.000 0.681 404 V HN 0.488 nan 8.190 nan 0.000 0.462 405 K N 0.692 121.139 120.400 0.078 0.000 2.026 405 K HA -0.195 4.126 4.320 0.001 0.000 0.208 405 K C 2.292 178.981 176.600 0.149 0.000 1.048 405 K CA 1.984 58.327 56.287 0.093 0.000 0.929 405 K CB -0.232 32.330 32.500 0.102 0.000 0.713 405 K HN 0.549 nan 8.250 nan 0.000 0.439 406 K N 0.455 120.979 120.400 0.207 0.000 2.097 406 K HA -0.076 4.244 4.320 0.001 0.000 0.205 406 K C 2.148 178.888 176.600 0.233 0.000 1.050 406 K CA 1.415 57.910 56.287 0.347 0.000 0.938 406 K CB -0.147 32.478 32.500 0.209 0.000 0.718 406 K HN 0.183 nan 8.250 nan 0.000 0.442 407 I N 2.157 122.805 120.570 0.131 0.000 2.208 407 I HA -0.221 3.950 4.170 0.001 0.000 0.245 407 I C 1.387 177.539 176.117 0.059 0.000 1.097 407 I CA 0.918 62.270 61.300 0.087 0.000 1.363 407 I CB -0.318 37.718 38.000 0.060 0.000 1.051 407 I HN 0.195 nan 8.210 nan 0.000 0.413 408 I N 1.255 121.848 120.570 0.038 0.000 2.734 408 I HA 0.065 4.236 4.170 0.001 0.000 0.301 408 I C -0.470 175.618 176.117 -0.049 0.000 1.127 408 I CA -0.288 61.009 61.300 -0.005 0.000 2.292 408 I CB -0.675 37.315 38.000 -0.017 0.000 1.590 408 I HN 0.275 nan 8.210 nan 0.000 1.053 409 R N 2.579 123.070 120.500 -0.015 0.000 2.288 409 R HA -0.123 4.218 4.340 0.001 0.000 0.345 409 R C -1.332 174.937 176.300 -0.052 0.000 1.094 409 R CA 0.507 56.589 56.100 -0.031 0.000 0.897 409 R CB -2.200 28.052 30.300 -0.079 0.000 2.636 409 R HN 0.811 nan 8.270 nan 0.000 0.491 410 F N -1.226 118.729 119.950 0.008 0.000 3.559 410 F HA 0.611 5.138 4.527 0.001 0.000 0.329 410 F C -0.291 175.514 175.800 0.008 0.000 1.128 410 F CA -0.536 57.468 58.000 0.008 0.000 0.859 410 F CB 1.661 40.667 39.000 0.010 0.000 1.590 410 F HN 0.576 nan 8.300 nan 0.000 0.504 411 C N 0.000 119.430 119.300 0.217 0.000 2.653 411 C HA 0.000 4.461 4.460 0.001 0.000 0.325 411 C CA 0.000 59.051 59.018 0.055 0.000 1.963 411 C CB 0.000 27.782 27.740 0.070 0.000 2.134 411 C HN 0.000 nan 8.230 nan 0.000 0.568