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 3f3f_1_F DATA FIRST_RESID 1 DATA SEQUENCE MQPFDSGHDD LVHDVVYDFY GRHVATCSSD QHIKVFKLDK DTSNWELSDS DATA SEQUENCE WRAHDSSIVA IDWASPEYGR IIASASYDKT VKLWEEDPDQ EECSGRRWNK DATA SEQUENCE LCTLNDSKGS LYSVKFAPAH LGLKLACLGN DGILRLYDAL EPSDLRSWTL DATA SEQUENCE TSEMKVLSIP PANHLQSDFC LSWCPSRFSP EKLAVSALEQ AIIYQRGKDG DATA SEQUENCE KLHVAAKLPG HKSLIRSISW APSIGRWYQL IATGCKDGRI RIFKITEKXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX NLQVELLSEH DATA SEQUENCE DDHNGEVWSV SWNLTGTILS SAGDDGKVRL WKATYSNEFK CMSVITA 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 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.372 176.300 0.120 0.000 1.140 1 M CA 0.000 55.380 55.300 0.133 0.000 0.988 1 M CB 0.000 32.660 32.600 0.100 0.000 1.302 2 Q N 0.567 120.442 119.800 0.124 0.000 2.227 2 Q HA 0.745 5.085 4.340 -0.000 0.000 0.245 2 Q C -2.337 173.744 176.000 0.134 0.000 0.926 2 Q CA -1.632 54.230 55.803 0.098 0.000 0.895 2 Q CB 0.388 29.176 28.738 0.083 0.000 1.230 2 Q HN 0.003 nan 8.270 nan 0.000 0.450 3 P HA 0.106 nan 4.420 nan 0.000 0.271 3 P C -1.134 176.217 177.300 0.086 0.000 1.238 3 P CA -0.112 62.966 63.100 -0.037 0.000 0.794 3 P CB 0.219 31.864 31.700 -0.090 0.000 0.959 4 F N -2.743 117.172 119.950 -0.059 0.000 2.668 4 F HA 0.488 5.015 4.527 -0.000 0.000 0.309 4 F C -1.063 174.687 175.800 -0.084 0.000 1.117 4 F CA -1.320 56.650 58.000 -0.051 0.000 0.951 4 F CB 0.828 39.809 39.000 -0.031 0.000 1.323 4 F HN 0.036 nan 8.300 nan 0.000 0.451 5 D N 1.367 121.902 120.400 0.225 0.000 2.304 5 D HA 0.174 4.814 4.640 -0.000 0.000 0.250 5 D C 0.917 177.345 176.300 0.213 0.000 1.107 5 D CA 0.410 54.480 54.000 0.116 0.000 0.885 5 D CB 1.997 42.854 40.800 0.095 0.000 1.192 5 D HN 0.751 nan 8.370 nan 0.000 0.436 6 S N 1.612 117.367 115.700 0.092 0.000 2.371 6 S HA 0.033 4.503 4.470 -0.000 0.000 0.224 6 S C 1.581 176.269 174.600 0.146 0.000 1.029 6 S CA 0.740 59.048 58.200 0.179 0.000 0.978 6 S CB 0.117 63.413 63.200 0.160 0.000 0.833 6 S HN 0.790 nan 8.310 nan 0.000 0.466 7 G N 0.542 109.349 108.800 0.012 0.000 2.168 7 G HA2 -0.132 3.828 3.960 -0.000 0.000 0.197 7 G HA3 -0.132 3.828 3.960 -0.000 0.000 0.197 7 G C -0.146 174.636 174.900 -0.196 0.000 0.997 7 G CA -0.088 44.964 45.100 -0.079 0.000 0.658 7 G HN 0.623 nan 8.290 nan 0.000 0.513 8 H N 0.692 119.734 119.070 -0.046 0.000 2.487 8 H HA 0.354 4.910 4.556 -0.000 0.000 0.333 8 H C 0.594 175.855 175.328 -0.111 0.000 1.114 8 H CA 0.129 56.110 56.048 -0.111 0.000 1.310 8 H CB 1.542 31.240 29.762 -0.107 0.000 1.462 8 H HN 0.146 nan 8.280 nan 0.000 0.516 9 D N 0.359 120.761 120.400 0.004 0.000 2.259 9 D HA -0.051 4.589 4.640 -0.000 0.000 0.216 9 D C 0.436 176.712 176.300 -0.041 0.000 0.961 9 D CA 0.866 54.847 54.000 -0.033 0.000 0.878 9 D CB 0.697 41.465 40.800 -0.053 0.000 1.009 9 D HN 0.492 nan 8.370 nan 0.000 0.490 10 D N 0.405 120.773 120.400 -0.054 0.000 2.332 10 D HA 0.215 4.855 4.640 -0.000 0.000 0.252 10 D C 0.035 176.238 176.300 -0.162 0.000 1.050 10 D CA -0.689 53.257 54.000 -0.089 0.000 0.970 10 D CB 1.787 42.544 40.800 -0.073 0.000 1.141 10 D HN -0.205 nan 8.370 nan 0.000 0.485 11 L N -0.284 120.811 121.223 -0.212 0.000 2.573 11 L HA 0.117 4.456 4.340 -0.000 0.000 0.290 11 L C -0.058 176.499 176.870 -0.522 0.000 1.247 11 L CA -0.234 54.407 54.840 -0.331 0.000 0.876 11 L CB -0.544 41.308 42.059 -0.346 0.000 1.123 11 L HN -0.056 nan 8.230 nan 0.000 0.505 12 V N 3.764 123.396 119.914 -0.469 0.000 2.465 12 V HA 0.194 4.314 4.120 -0.000 0.000 0.279 12 V C 1.088 176.878 176.094 -0.506 0.000 1.045 12 V CA -0.197 61.812 62.300 -0.484 0.000 0.938 12 V CB 0.704 32.344 31.823 -0.306 0.000 0.986 12 V HN 0.811 nan 8.190 nan 0.000 0.467 13 H N 1.768 120.693 119.070 -0.243 0.000 2.439 13 H HA 0.244 4.800 4.556 -0.000 0.000 0.299 13 H C -0.031 175.213 175.328 -0.141 0.000 1.033 13 H CA 0.527 56.459 56.048 -0.194 0.000 1.348 13 H CB 0.828 30.459 29.762 -0.219 0.000 1.449 13 H HN 0.624 nan 8.280 nan 0.000 0.544 14 D N -0.213 120.176 120.400 -0.019 0.000 2.756 14 D HA 0.378 5.018 4.640 -0.000 0.000 0.226 14 D C -1.190 175.087 176.300 -0.039 0.000 1.186 14 D CA -0.501 53.491 54.000 -0.014 0.000 0.845 14 D CB 2.848 43.653 40.800 0.009 0.000 1.610 14 D HN -0.232 nan 8.370 nan 0.000 0.465 15 V N 2.324 122.222 119.914 -0.027 0.000 2.638 15 V HA 0.689 4.809 4.120 -0.000 0.000 0.306 15 V C -0.519 175.572 176.094 -0.004 0.000 1.052 15 V CA -0.684 61.582 62.300 -0.056 0.000 0.885 15 V CB 1.924 33.657 31.823 -0.149 0.000 0.999 15 V HN 0.463 nan 8.190 nan 0.000 0.424 16 V N 4.046 123.993 119.914 0.054 0.000 2.841 16 V HA 0.514 4.634 4.120 -0.000 0.000 0.310 16 V C -1.345 174.867 176.094 0.197 0.000 1.090 16 V CA -0.869 61.547 62.300 0.195 0.000 0.930 16 V CB 2.415 34.458 31.823 0.367 0.000 1.014 16 V HN 0.734 nan 8.190 nan 0.000 0.425 17 Y N 2.607 123.031 120.300 0.206 0.000 2.335 17 Y HA 0.412 4.962 4.550 -0.000 0.000 0.323 17 Y C 0.745 176.450 175.900 -0.325 0.000 1.224 17 Y CA -0.447 57.675 58.100 0.037 0.000 1.241 17 Y CB 0.915 39.404 38.460 0.048 0.000 1.235 17 Y HN 0.854 nan 8.280 nan 0.000 0.492 18 D N 0.605 120.696 120.400 -0.516 0.000 2.440 18 D HA -0.078 4.562 4.640 -0.000 0.000 0.269 18 D C 1.007 177.206 176.300 -0.168 0.000 1.249 18 D CA -0.277 53.164 54.000 -0.931 0.000 1.055 18 D CB -0.018 40.126 40.800 -1.092 0.000 1.104 18 D HN 0.489 nan 8.370 nan 0.000 0.561 19 F N -0.433 119.395 119.950 -0.202 0.000 2.134 19 F HA -0.138 4.389 4.527 -0.000 0.000 0.299 19 F C 1.640 177.260 175.800 -0.300 0.000 1.097 19 F CA 1.211 59.059 58.000 -0.254 0.000 1.264 19 F CB -0.289 38.457 39.000 -0.424 0.000 1.001 19 F HN 0.261 nan 8.300 nan 0.000 0.479 20 Y N 0.192 120.529 120.300 0.060 0.000 2.546 20 Y HA 0.247 4.797 4.550 -0.000 0.000 0.287 20 Y C 2.038 177.912 175.900 -0.044 0.000 1.158 20 Y CA 0.431 58.521 58.100 -0.017 0.000 1.307 20 Y CB -0.512 38.026 38.460 0.130 0.000 1.036 20 Y HN 0.219 nan 8.280 nan 0.000 0.532 21 G N 0.197 109.063 108.800 0.109 0.000 2.162 21 G HA2 -0.311 3.649 3.960 -0.000 0.000 0.260 21 G HA3 -0.311 3.649 3.960 -0.000 0.000 0.260 21 G C 1.305 176.394 174.900 0.314 0.000 0.976 21 G CA 0.366 45.544 45.100 0.130 0.000 0.655 21 G HN 0.346 nan 8.290 nan 0.000 0.533 22 R N -0.094 120.564 120.500 0.263 0.000 2.334 22 R HA 0.185 4.525 4.340 -0.000 0.000 0.216 22 R C 0.189 176.487 176.300 -0.004 0.000 0.905 22 R CA 0.246 56.385 56.100 0.065 0.000 1.064 22 R CB 0.303 30.572 30.300 -0.052 0.000 1.046 22 R HN 0.601 nan 8.270 nan 0.000 0.508 23 H N -0.734 118.584 119.070 0.414 0.000 2.895 23 H HA 0.440 4.996 4.556 -0.000 0.000 0.373 23 H C -0.943 174.623 175.328 0.398 0.000 1.174 23 H CA -0.723 55.596 56.048 0.451 0.000 1.144 23 H CB 2.795 32.670 29.762 0.188 0.000 1.793 23 H HN -0.284 nan 8.280 nan 0.000 0.551 24 V N 1.031 121.326 119.914 0.634 0.000 2.760 24 V HA 0.556 4.676 4.120 -0.000 0.000 0.309 24 V C -0.522 175.917 176.094 0.575 0.000 1.077 24 V CA -0.806 61.696 62.300 0.337 0.000 0.910 24 V CB 1.888 33.578 31.823 -0.220 0.000 1.008 24 V HN 0.919 nan 8.190 nan 0.000 0.424 25 A N 2.871 126.005 122.820 0.524 0.000 2.318 25 A HA 0.881 5.201 4.320 -0.000 0.000 0.324 25 A C -0.172 177.469 177.584 0.095 0.000 1.170 25 A CA -0.441 51.727 52.037 0.217 0.000 0.810 25 A CB 1.236 20.178 19.000 -0.096 0.000 1.198 25 A HN 0.733 nan 8.150 nan 0.000 0.484 26 T N 1.389 115.981 114.554 0.063 0.000 2.863 26 T HA 0.586 4.936 4.350 -0.000 0.000 0.285 26 T C -0.461 174.222 174.700 -0.029 0.000 1.009 26 T CA -0.298 61.848 62.100 0.077 0.000 0.989 26 T CB 0.861 69.911 68.868 0.303 0.000 1.004 26 T HN 1.309 nan 8.240 nan 0.000 0.455 27 C N 1.708 120.919 119.300 -0.148 0.000 2.535 27 C HA 0.961 5.421 4.460 -0.000 0.000 0.319 27 C C 0.169 174.932 174.990 -0.379 0.000 1.171 27 C CA -0.814 58.051 59.018 -0.255 0.000 1.394 27 C CB 0.500 28.114 27.740 -0.210 0.000 1.990 27 C HN 0.983 nan 8.230 nan 0.000 0.466 28 S N 2.016 117.408 115.700 -0.512 0.000 2.841 28 S HA 0.618 5.088 4.470 -0.000 0.000 0.318 28 S C 0.547 175.038 174.600 -0.181 0.000 1.127 28 S CA -0.053 57.861 58.200 -0.477 0.000 0.883 28 S CB 1.214 63.918 63.200 -0.826 0.000 1.271 28 S HN 0.832 nan 8.310 nan 0.000 0.567 29 S N 0.873 116.485 115.700 -0.146 0.000 2.453 29 S HA -0.027 4.443 4.470 -0.000 0.000 0.231 29 S C 0.963 175.554 174.600 -0.015 0.000 1.005 29 S CA 1.232 59.418 58.200 -0.023 0.000 0.949 29 S CB -0.802 62.402 63.200 0.006 0.000 0.774 29 S HN 0.902 nan 8.310 nan 0.000 0.510 30 D N 1.096 121.479 120.400 -0.028 0.000 2.348 30 D HA -0.055 4.585 4.640 -0.000 0.000 0.248 30 D C 0.147 176.563 176.300 0.194 0.000 1.142 30 D CA 0.101 54.127 54.000 0.044 0.000 0.904 30 D CB -0.906 39.884 40.800 -0.018 0.000 0.901 30 D HN 0.267 nan 8.370 nan 0.000 0.523 31 Q N -1.551 118.313 119.800 0.106 0.000 2.475 31 Q HA -0.252 4.088 4.340 -0.000 0.000 0.280 31 Q C -0.916 175.107 176.000 0.039 0.000 1.234 31 Q CA 0.812 56.666 55.803 0.085 0.000 0.873 31 Q CB -2.238 26.553 28.738 0.088 0.000 1.256 31 Q HN 0.626 nan 8.270 nan 0.000 0.475 32 H N -0.781 118.211 119.070 -0.130 0.000 2.747 32 H HA 0.701 5.257 4.556 -0.000 0.000 0.371 32 H C -0.380 174.739 175.328 -0.348 0.000 1.161 32 H CA -0.754 55.157 56.048 -0.227 0.000 1.167 32 H CB 1.233 30.954 29.762 -0.069 0.000 1.732 32 H HN 0.120 nan 8.280 nan 0.000 0.544 33 I N 2.368 122.507 120.570 -0.720 0.000 2.410 33 I HA 0.298 4.468 4.170 -0.000 0.000 0.286 33 I C -0.625 174.931 176.117 -0.934 0.000 1.009 33 I CA -0.584 60.147 61.300 -0.949 0.000 1.111 33 I CB 1.249 38.240 38.000 -1.681 0.000 1.262 33 I HN 0.276 nan 8.210 nan 0.000 0.443 34 K N 5.101 125.256 120.400 -0.409 0.000 2.164 34 K HA 0.731 5.051 4.320 -0.000 0.000 0.258 34 K C -1.120 175.342 176.600 -0.230 0.000 0.951 34 K CA -0.761 55.330 56.287 -0.327 0.000 0.844 34 K CB 2.906 35.262 32.500 -0.240 0.000 1.099 34 K HN 0.242 nan 8.250 nan 0.000 0.435 35 V N 4.091 123.866 119.914 -0.232 0.000 2.444 35 V HA 0.417 4.537 4.120 -0.000 0.000 0.294 35 V C -1.030 175.060 176.094 -0.007 0.000 1.022 35 V CA -0.809 61.510 62.300 0.031 0.000 0.850 35 V CB 0.688 32.582 31.823 0.118 0.000 0.992 35 V HN 0.552 nan 8.190 nan 0.000 0.426 36 F N 3.354 123.516 119.950 0.353 0.000 2.458 36 F HA 0.615 5.142 4.527 -0.000 0.000 0.330 36 F C 0.274 176.403 175.800 0.548 0.000 1.082 36 F CA -0.632 57.599 58.000 0.385 0.000 0.995 36 F CB 1.654 40.850 39.000 0.326 0.000 1.170 36 F HN 0.321 nan 8.300 nan 0.000 0.478 37 K N 2.629 123.348 120.400 0.533 0.000 2.207 37 K HA 0.574 4.894 4.320 -0.000 0.000 0.255 37 K C -1.634 174.924 176.600 -0.069 0.000 0.941 37 K CA -0.854 55.545 56.287 0.186 0.000 0.825 37 K CB 1.683 34.305 32.500 0.204 0.000 1.119 37 K HN 0.644 nan 8.250 nan 0.000 0.430 38 L N 4.442 125.375 121.223 -0.484 0.000 2.352 38 L HA 0.219 4.559 4.340 -0.000 0.000 0.272 38 L C -0.788 175.822 176.870 -0.434 0.000 1.109 38 L CA -0.083 54.275 54.840 -0.803 0.000 0.952 38 L CB 0.113 41.444 42.059 -1.212 0.000 1.314 38 L HN 0.695 nan 8.230 nan 0.000 0.427 39 D N 2.570 122.798 120.400 -0.285 0.000 2.586 39 D HA -0.090 4.550 4.640 -0.000 0.000 0.234 39 D C 1.078 177.274 176.300 -0.172 0.000 1.132 39 D CA 0.688 54.586 54.000 -0.171 0.000 0.860 39 D CB 0.947 41.680 40.800 -0.113 0.000 1.159 39 D HN 0.542 nan 8.370 nan 0.000 0.490 40 K N 2.671 122.994 120.400 -0.128 0.000 1.991 40 K HA -0.162 4.158 4.320 -0.000 0.000 0.212 40 K C 1.251 177.800 176.600 -0.085 0.000 1.049 40 K CA 1.602 57.826 56.287 -0.105 0.000 0.932 40 K CB -0.055 32.400 32.500 -0.074 0.000 0.717 40 K HN 0.551 nan 8.250 nan 0.000 0.441 41 D N 0.549 120.910 120.400 -0.066 0.000 2.106 41 D HA -0.121 4.519 4.640 -0.000 0.000 0.194 41 D C 1.074 177.342 176.300 -0.053 0.000 0.988 41 D CA 1.551 55.522 54.000 -0.050 0.000 0.845 41 D CB -0.847 39.931 40.800 -0.037 0.000 0.990 41 D HN 0.307 nan 8.370 nan 0.000 0.448 42 T N -0.709 113.811 114.554 -0.057 0.000 2.794 42 T HA 0.299 4.649 4.350 -0.000 0.000 0.304 42 T C 0.219 174.868 174.700 -0.086 0.000 0.973 42 T CA -0.655 61.413 62.100 -0.053 0.000 0.972 42 T CB 0.540 69.385 68.868 -0.039 0.000 0.952 42 T HN -0.198 nan 8.240 nan 0.000 0.509 43 S N 4.746 120.395 115.700 -0.086 0.000 3.597 43 S HA 0.031 4.501 4.470 -0.000 0.000 0.208 43 S C 0.127 174.643 174.600 -0.139 0.000 1.091 43 S CA -0.209 57.915 58.200 -0.128 0.000 1.103 43 S CB -1.100 62.051 63.200 -0.083 0.000 1.369 43 S HN 0.751 nan 8.310 nan 0.000 0.447 44 N N 0.124 118.726 118.700 -0.164 0.000 2.335 44 N HA 0.511 5.251 4.740 -0.000 0.000 0.304 44 N C -1.082 174.285 175.510 -0.240 0.000 1.135 44 N CA -0.670 52.307 53.050 -0.122 0.000 0.817 44 N CB 0.586 39.043 38.487 -0.050 0.000 1.294 44 N HN 0.338 nan 8.380 nan 0.000 0.497 45 W N 0.713 121.895 121.300 -0.197 0.000 2.338 45 W HA 0.382 5.042 4.660 -0.000 0.000 0.307 45 W C -0.076 176.256 176.519 -0.312 0.000 1.167 45 W CA -0.210 56.956 57.345 -0.300 0.000 1.208 45 W CB 0.788 29.870 29.460 -0.631 0.000 1.228 45 W HN 0.236 nan 8.180 nan 0.000 0.499 46 E N 3.124 123.422 120.200 0.163 0.000 2.263 46 E HA 0.185 4.535 4.350 -0.000 0.000 0.268 46 E C -1.247 175.485 176.600 0.220 0.000 0.884 46 E CA -1.479 55.015 56.400 0.156 0.000 0.766 46 E CB 2.237 31.967 29.700 0.050 0.000 1.196 46 E HN 0.187 nan 8.360 nan 0.000 0.416 47 L N 2.676 123.966 121.223 0.112 0.000 2.667 47 L HA -0.076 4.264 4.340 -0.000 0.000 0.278 47 L C 1.069 177.865 176.870 -0.122 0.000 1.217 47 L CA 1.067 55.705 54.840 -0.336 0.000 0.935 47 L CB 0.734 42.598 42.059 -0.326 0.000 1.193 47 L HN 0.663 nan 8.230 nan 0.000 0.493 48 S N 2.668 118.314 115.700 -0.090 0.000 2.441 48 S HA 0.110 4.580 4.470 -0.000 0.000 0.224 48 S C 0.158 174.819 174.600 0.102 0.000 1.043 48 S CA 0.668 58.927 58.200 0.098 0.000 0.948 48 S CB 0.018 63.383 63.200 0.274 0.000 0.810 48 S HN 0.877 nan 8.310 nan 0.000 0.504 49 D N -0.655 119.781 120.400 0.059 0.000 2.734 49 D HA 0.440 5.080 4.640 -0.000 0.000 0.224 49 D C -1.715 174.655 176.300 0.117 0.000 1.222 49 D CA -0.204 53.885 54.000 0.149 0.000 0.761 49 D CB 1.786 42.785 40.800 0.331 0.000 1.569 49 D HN 0.128 nan 8.370 nan 0.000 0.477 50 S N 1.863 117.651 115.700 0.147 0.000 2.570 50 S HA 0.937 5.407 4.470 -0.000 0.000 0.286 50 S C -1.827 172.942 174.600 0.281 0.000 1.099 50 S CA -0.551 57.689 58.200 0.066 0.000 0.913 50 S CB 0.753 63.938 63.200 -0.025 0.000 1.085 50 S HN 0.550 nan 8.310 nan 0.000 0.480 51 W N 2.912 124.135 121.300 -0.127 0.000 3.319 51 W HA 0.487 5.147 4.660 -0.000 0.000 0.300 51 W C -1.569 174.647 176.519 -0.505 0.000 1.244 51 W CA -0.830 56.375 57.345 -0.234 0.000 1.193 51 W CB 0.450 29.772 29.460 -0.230 0.000 1.359 51 W HN 0.773 nan 8.180 nan 0.000 0.568 52 R N 2.261 122.468 120.500 -0.487 0.000 2.389 52 R HA 0.562 4.902 4.340 -0.000 0.000 0.295 52 R C 0.172 176.318 176.300 -0.257 0.000 1.075 52 R CA 0.906 56.578 56.100 -0.713 0.000 1.005 52 R CB 1.320 31.355 30.300 -0.441 0.000 0.987 52 R HN 0.931 nan 8.270 nan 0.000 0.452 53 A N 4.475 127.110 122.820 -0.308 0.000 2.242 53 A HA 0.223 4.543 4.320 -0.000 0.000 0.205 53 A C -0.144 177.362 177.584 -0.129 0.000 1.353 53 A CA -0.009 51.957 52.037 -0.118 0.000 1.005 53 A CB 0.421 19.140 19.000 -0.469 0.000 1.127 53 A HN 0.727 nan 8.150 nan 0.000 0.498 54 H N -1.002 118.078 119.070 0.018 0.000 2.946 54 H HA 0.254 4.810 4.556 -0.000 0.000 0.365 54 H C -0.623 174.713 175.328 0.014 0.000 1.197 54 H CA -0.542 55.528 56.048 0.036 0.000 1.131 54 H CB 1.728 31.491 29.762 0.002 0.000 1.849 54 H HN 0.132 nan 8.280 nan 0.000 0.555 55 D N 0.009 120.507 120.400 0.164 0.000 2.347 55 D HA -0.000 4.640 4.640 -0.000 0.000 0.213 55 D C 0.664 177.016 176.300 0.087 0.000 0.985 55 D CA 0.787 54.845 54.000 0.097 0.000 0.879 55 D CB 0.941 41.787 40.800 0.076 0.000 0.919 55 D HN 0.155 nan 8.370 nan 0.000 0.526 56 S N -1.109 114.648 115.700 0.095 0.000 2.811 56 S HA 0.299 4.769 4.470 -0.000 0.000 0.311 56 S C -0.637 173.971 174.600 0.012 0.000 1.152 56 S CA -0.543 57.693 58.200 0.061 0.000 0.864 56 S CB 1.814 65.057 63.200 0.071 0.000 1.226 56 S HN -0.081 nan 8.310 nan 0.000 0.541 57 S N 1.191 116.887 115.700 -0.007 0.000 2.546 57 S HA 0.237 4.706 4.470 -0.000 0.000 0.290 57 S C -0.211 174.188 174.600 -0.335 0.000 1.262 57 S CA -0.214 57.918 58.200 -0.113 0.000 1.083 57 S CB -1.007 62.154 63.200 -0.066 0.000 0.859 57 S HN 0.428 nan 8.310 nan 0.000 0.495 58 I N 6.519 126.933 120.570 -0.260 0.000 2.337 58 I HA 0.137 4.307 4.170 -0.000 0.000 0.291 58 I C 0.911 176.796 176.117 -0.387 0.000 1.046 58 I CA -0.456 60.638 61.300 -0.344 0.000 1.324 58 I CB 1.226 39.101 38.000 -0.209 0.000 1.409 58 I HN 0.473 nan 8.210 nan 0.000 0.494 59 V N 5.701 125.265 119.914 -0.583 0.000 2.672 59 V HA 0.193 4.313 4.120 -0.000 0.000 0.242 59 V C 0.977 176.898 176.094 -0.287 0.000 1.059 59 V CA 0.835 62.758 62.300 -0.629 0.000 1.081 59 V CB 0.210 31.485 31.823 -0.914 0.000 0.752 59 V HN 0.815 nan 8.190 nan 0.000 0.472 60 A N -0.507 122.177 122.820 -0.227 0.000 2.350 60 A HA 0.855 5.175 4.320 -0.000 0.000 0.318 60 A C -0.900 176.633 177.584 -0.085 0.000 1.132 60 A CA -0.461 51.515 52.037 -0.102 0.000 0.811 60 A CB 2.059 21.026 19.000 -0.055 0.000 1.313 60 A HN 0.190 nan 8.150 nan 0.000 0.454 61 I N -0.675 119.880 120.570 -0.025 0.000 3.149 61 I HA 0.530 4.700 4.170 -0.000 0.000 0.310 61 I C -2.205 173.957 176.117 0.075 0.000 1.343 61 I CA -0.259 61.029 61.300 -0.020 0.000 0.955 61 I CB 2.651 40.610 38.000 -0.069 0.000 1.309 61 I HN 0.827 nan 8.210 nan 0.000 0.478 62 D N 1.978 122.442 120.400 0.108 0.000 2.756 62 D HA 0.303 4.943 4.640 -0.000 0.000 0.234 62 D C -2.132 174.462 176.300 0.489 0.000 1.173 62 D CA -0.186 54.011 54.000 0.328 0.000 0.736 62 D CB 1.050 42.033 40.800 0.304 0.000 1.675 62 D HN 0.247 nan 8.370 nan 0.000 0.465 63 W N 2.124 123.689 121.300 0.441 0.000 2.448 63 W HA 0.791 5.451 4.660 -0.000 0.000 0.339 63 W C 0.582 177.237 176.519 0.225 0.000 1.124 63 W CA -0.585 56.989 57.345 0.382 0.000 1.262 63 W CB 1.195 30.834 29.460 0.298 0.000 1.251 63 W HN 0.462 nan 8.180 nan 0.000 0.597 64 A N 1.314 124.133 122.820 -0.002 0.000 2.252 64 A HA 0.563 4.883 4.320 -0.000 0.000 0.305 64 A C 0.108 177.672 177.584 -0.034 0.000 1.097 64 A CA -0.573 51.099 52.037 -0.608 0.000 0.849 64 A CB 0.616 18.987 19.000 -1.048 0.000 1.142 64 A HN 0.518 nan 8.150 nan 0.000 0.499 65 S N 0.068 115.753 115.700 -0.026 0.000 2.560 65 S HA 0.196 4.666 4.470 -0.000 0.000 0.284 65 S C -1.556 172.968 174.600 -0.127 0.000 1.327 65 S CA -0.812 57.330 58.200 -0.096 0.000 1.055 65 S CB 0.234 63.300 63.200 -0.222 0.000 0.868 65 S HN 0.401 nan 8.310 nan 0.000 0.506 66 P HA -0.114 nan 4.420 nan 0.000 0.223 66 P C 0.701 177.911 177.300 -0.150 0.000 1.144 66 P CA 0.993 64.040 63.100 -0.088 0.000 0.783 66 P CB -0.092 31.550 31.700 -0.095 0.000 0.771 67 E N -1.924 118.063 120.200 -0.355 0.000 2.485 67 E HA -0.111 4.239 4.350 -0.000 0.000 0.194 67 E C 0.119 176.470 176.600 -0.416 0.000 1.098 67 E CA 0.504 56.659 56.400 -0.408 0.000 0.878 67 E CB -0.448 28.925 29.700 -0.544 0.000 0.939 67 E HN 0.308 nan 8.360 nan 0.000 0.503 68 Y N 0.091 120.358 120.300 -0.056 0.000 2.563 68 Y HA 0.379 4.929 4.550 -0.000 0.000 0.250 68 Y C 0.999 176.898 175.900 -0.002 0.000 1.126 68 Y CA -0.029 58.048 58.100 -0.039 0.000 1.231 68 Y CB 1.447 39.872 38.460 -0.058 0.000 1.288 68 Y HN 0.250 nan 8.280 nan 0.000 0.537 69 G N 0.844 109.722 108.800 0.130 0.000 2.466 69 G HA2 -0.123 3.836 3.960 -0.000 0.000 0.316 69 G HA3 -0.123 3.836 3.960 -0.000 0.000 0.316 69 G C -0.963 174.035 174.900 0.162 0.000 1.270 69 G CA -1.247 43.919 45.100 0.111 0.000 0.982 69 G HN -0.040 nan 8.290 nan 0.000 0.506 70 R N 0.222 120.808 120.500 0.143 0.000 2.287 70 R HA 0.501 4.841 4.340 -0.000 0.000 0.327 70 R C -0.120 176.390 176.300 0.350 0.000 1.109 70 R CA -0.107 56.149 56.100 0.260 0.000 1.013 70 R CB -0.349 29.984 30.300 0.054 0.000 1.126 70 R HN 0.462 nan 8.270 nan 0.000 0.503 71 I N 4.155 124.997 120.570 0.453 0.000 2.498 71 I HA 0.471 4.641 4.170 -0.000 0.000 0.290 71 I C 0.048 176.423 176.117 0.430 0.000 1.032 71 I CA -0.714 60.859 61.300 0.455 0.000 1.073 71 I CB 2.151 40.315 38.000 0.272 0.000 1.251 71 I HN 0.246 nan 8.210 nan 0.000 0.426 72 I N 4.305 125.126 120.570 0.418 0.000 2.740 72 I HA 0.768 4.938 4.170 -0.000 0.000 0.303 72 I C -0.232 176.130 176.117 0.409 0.000 1.044 72 I CA -0.693 60.711 61.300 0.173 0.000 1.064 72 I CB 2.229 40.005 38.000 -0.374 0.000 1.249 72 I HN 0.622 nan 8.210 nan 0.000 0.433 73 A N 3.219 126.200 122.820 0.267 0.000 2.386 73 A HA 0.858 5.178 4.320 -0.000 0.000 0.311 73 A C -0.786 176.837 177.584 0.065 0.000 1.068 73 A CA -0.474 51.611 52.037 0.081 0.000 0.743 73 A CB 1.603 20.387 19.000 -0.360 0.000 1.258 73 A HN 0.682 nan 8.150 nan 0.000 0.429 74 S N 0.230 116.013 115.700 0.138 0.000 2.548 74 S HA 0.872 5.342 4.470 -0.000 0.000 0.286 74 S C -0.484 174.118 174.600 0.004 0.000 1.098 74 S CA -0.184 58.079 58.200 0.105 0.000 0.930 74 S CB 1.809 65.171 63.200 0.269 0.000 1.070 74 S HN 2.017 nan 8.310 nan 0.000 0.480 75 A N 1.193 123.920 122.820 -0.154 0.000 2.343 75 A HA 0.895 5.215 4.320 -0.000 0.000 0.316 75 A C -0.207 177.110 177.584 -0.445 0.000 1.104 75 A CA -0.704 51.185 52.037 -0.247 0.000 0.768 75 A CB 1.704 20.607 19.000 -0.162 0.000 1.213 75 A HN 0.920 nan 8.150 nan 0.000 0.456 76 S N 0.298 115.671 115.700 -0.544 0.000 2.667 76 S HA 0.561 5.030 4.470 -0.000 0.000 0.292 76 S C 0.092 174.520 174.600 -0.288 0.000 1.126 76 S CA -0.438 57.418 58.200 -0.573 0.000 0.881 76 S CB 0.775 63.478 63.200 -0.828 0.000 1.132 76 S HN 0.601 nan 8.310 nan 0.000 0.492 77 Y N 0.505 120.630 120.300 -0.291 0.000 2.616 77 Y HA -0.047 4.503 4.550 -0.000 0.000 0.296 77 Y C 1.474 177.289 175.900 -0.141 0.000 1.154 77 Y CA 0.367 58.328 58.100 -0.231 0.000 1.325 77 Y CB 0.172 38.498 38.460 -0.222 0.000 1.007 77 Y HN 0.659 nan 8.280 nan 0.000 0.542 78 D N 0.091 120.506 120.400 0.026 0.000 2.344 78 D HA -0.045 4.595 4.640 -0.000 0.000 0.242 78 D C 0.256 176.570 176.300 0.023 0.000 1.159 78 D CA 0.084 54.106 54.000 0.037 0.000 0.859 78 D CB -0.554 40.292 40.800 0.076 0.000 0.925 78 D HN 0.204 nan 8.370 nan 0.000 0.510 79 K N -1.349 119.054 120.400 0.005 0.000 3.349 79 K HA -0.169 4.151 4.320 -0.000 0.000 0.310 79 K C -0.263 176.333 176.600 -0.007 0.000 1.267 79 K CA 1.378 57.664 56.287 -0.001 0.000 0.920 79 K CB -2.375 30.126 32.500 0.002 0.000 1.240 79 K HN 0.547 nan 8.250 nan 0.000 0.453 80 T N -2.094 112.454 114.554 -0.010 0.000 2.926 80 T HA 0.691 5.040 4.350 -0.000 0.000 0.289 80 T C -0.251 174.443 174.700 -0.010 0.000 1.054 80 T CA -0.944 61.162 62.100 0.011 0.000 1.015 80 T CB 2.733 71.657 68.868 0.095 0.000 1.167 80 T HN -0.091 nan 8.240 nan 0.000 0.526 81 V N 1.345 121.240 119.914 -0.031 0.000 2.577 81 V HA 0.511 4.631 4.120 -0.000 0.000 0.303 81 V C -0.546 175.478 176.094 -0.117 0.000 1.042 81 V CA -0.816 61.439 62.300 -0.076 0.000 0.872 81 V CB 1.800 33.508 31.823 -0.193 0.000 0.998 81 V HN 0.787 nan 8.190 nan 0.000 0.423 82 K N 4.907 125.298 120.400 -0.014 0.000 2.259 82 K HA 0.773 5.093 4.320 -0.000 0.000 0.249 82 K C -1.426 174.919 176.600 -0.425 0.000 0.942 82 K CA -0.742 55.364 56.287 -0.301 0.000 0.816 82 K CB 2.632 34.924 32.500 -0.347 0.000 1.155 82 K HN 0.443 nan 8.250 nan 0.000 0.428 83 L N 2.086 122.864 121.223 -0.743 0.000 2.346 83 L HA 0.568 4.908 4.340 -0.000 0.000 0.276 83 L C -1.331 175.149 176.870 -0.651 0.000 1.006 83 L CA -0.822 53.715 54.840 -0.504 0.000 0.817 83 L CB 0.961 42.727 42.059 -0.489 0.000 1.272 83 L HN 0.549 nan 8.230 nan 0.000 0.421 84 W N 1.114 122.496 121.300 0.136 0.000 2.950 84 W HA 0.631 5.291 4.660 -0.000 0.000 0.340 84 W C -0.518 176.212 176.519 0.351 0.000 1.139 84 W CA -0.589 56.893 57.345 0.229 0.000 1.188 84 W CB 1.388 31.042 29.460 0.324 0.000 1.426 84 W HN 0.307 nan 8.180 nan 0.000 0.531 85 E N 1.465 121.914 120.200 0.417 0.000 2.224 85 E HA 0.220 4.570 4.350 -0.000 0.000 0.265 85 E C -1.022 175.397 176.600 -0.301 0.000 0.878 85 E CA -0.703 55.776 56.400 0.132 0.000 0.759 85 E CB 1.655 31.386 29.700 0.053 0.000 1.164 85 E HN 0.539 nan 8.360 nan 0.000 0.414 86 E N 3.241 122.841 120.200 -1.001 0.000 2.376 86 E HA -0.016 4.333 4.350 -0.000 0.000 0.266 86 E C -0.999 175.206 176.600 -0.658 0.000 1.009 86 E CA -0.127 55.383 56.400 -1.482 0.000 0.902 86 E CB 0.690 29.285 29.700 -1.841 0.000 0.972 86 E HN 0.384 nan 8.360 nan 0.000 0.439 87 D N 6.394 126.477 120.400 -0.527 0.000 2.473 87 D HA 0.162 4.802 4.640 -0.000 0.000 0.226 87 D C -1.678 174.473 176.300 -0.247 0.000 1.089 87 D CA -2.315 51.510 54.000 -0.291 0.000 0.883 87 D CB 1.240 41.913 40.800 -0.211 0.000 1.029 87 D HN 0.250 nan 8.370 nan 0.000 0.517 88 P HA -0.119 nan 4.420 nan 0.000 0.224 88 P C -0.246 176.998 177.300 -0.094 0.000 1.142 88 P CA 0.752 63.771 63.100 -0.135 0.000 0.778 88 P CB 0.350 31.988 31.700 -0.104 0.000 0.764 89 D N 0.101 120.443 120.400 -0.096 0.000 2.538 89 D HA 0.108 4.747 4.640 -0.000 0.000 0.234 89 D C 0.488 176.749 176.300 -0.065 0.000 1.191 89 D CA 0.393 54.352 54.000 -0.068 0.000 0.828 89 D CB 0.331 41.094 40.800 -0.062 0.000 0.981 89 D HN 0.287 nan 8.370 nan 0.000 0.490 90 Q N 0.351 120.108 119.800 -0.072 0.000 2.389 90 Q HA 0.269 4.609 4.340 -0.000 0.000 0.277 90 Q C -0.092 175.886 176.000 -0.036 0.000 1.082 90 Q CA -0.513 55.255 55.803 -0.058 0.000 0.810 90 Q CB 2.477 31.166 28.738 -0.082 0.000 1.374 90 Q HN 0.148 nan 8.270 nan 0.000 0.422 91 E N 1.334 121.523 120.200 -0.019 0.000 2.398 91 E HA 0.067 4.417 4.350 -0.000 0.000 0.263 91 E C -0.469 176.138 176.600 0.012 0.000 1.046 91 E CA 0.023 56.421 56.400 -0.002 0.000 0.908 91 E CB 0.814 30.515 29.700 0.002 0.000 0.963 91 E HN 0.304 nan 8.360 nan 0.000 0.431 92 E N 0.416 120.633 120.200 0.028 0.000 2.383 92 E HA 0.024 4.374 4.350 -0.000 0.000 0.264 92 E C -0.043 176.584 176.600 0.045 0.000 1.050 92 E CA -0.303 56.129 56.400 0.053 0.000 0.896 92 E CB 0.648 30.388 29.700 0.066 0.000 0.982 92 E HN 0.652 nan 8.360 nan 0.000 0.424 93 C N 1.468 120.802 119.300 0.058 0.000 4.933 93 C HA -0.204 4.256 4.460 -0.000 0.000 0.249 93 C C 2.128 177.146 174.990 0.047 0.000 1.406 93 C CA 0.915 59.960 59.018 0.045 0.000 1.505 93 C CB -2.779 24.976 27.740 0.024 0.000 1.870 93 C HN 0.917 nan 8.230 nan 0.000 0.651 94 S N 0.440 116.166 115.700 0.043 0.000 2.515 94 S HA 0.318 4.788 4.470 -0.000 0.000 0.231 94 S C 1.805 176.430 174.600 0.041 0.000 0.987 94 S CA 1.811 60.029 58.200 0.030 0.000 0.936 94 S CB -0.193 63.013 63.200 0.011 0.000 0.766 94 S HN 2.352 nan 8.310 nan 0.000 0.528 95 G N 1.969 110.812 108.800 0.071 0.000 2.184 95 G HA2 -0.300 3.660 3.960 -0.000 0.000 0.264 95 G HA3 -0.300 3.660 3.960 -0.000 0.000 0.264 95 G C 0.521 175.429 174.900 0.012 0.000 0.975 95 G CA 0.343 45.502 45.100 0.099 0.000 0.642 95 G HN 0.610 nan 8.290 nan 0.000 0.536 96 R N -0.590 119.896 120.500 -0.025 0.000 2.776 96 R HA 0.423 4.763 4.340 -0.000 0.000 0.391 96 R C 1.296 177.531 176.300 -0.109 0.000 1.116 96 R CA -0.264 55.789 56.100 -0.078 0.000 1.056 96 R CB 0.518 30.791 30.300 -0.044 0.000 1.369 96 R HN 0.275 nan 8.270 nan 0.000 0.590 97 R N -0.244 120.180 120.500 -0.127 0.000 2.335 97 R HA 0.137 4.477 4.340 -0.000 0.000 0.210 97 R C -0.657 175.403 176.300 -0.400 0.000 0.892 97 R CA 0.336 56.332 56.100 -0.173 0.000 1.048 97 R CB 0.596 30.876 30.300 -0.032 0.000 1.067 97 R HN 0.094 nan 8.270 nan 0.000 0.524 98 W N 1.075 122.041 121.300 -0.557 0.000 2.424 98 W HA 0.393 5.053 4.660 -0.000 0.000 0.318 98 W C -1.190 175.124 176.519 -0.342 0.000 1.016 98 W CA -0.821 56.190 57.345 -0.557 0.000 1.268 98 W CB 1.198 29.993 29.460 -1.109 0.000 1.297 98 W HN -0.087 nan 8.180 nan 0.000 0.428 99 N N 2.979 121.694 118.700 0.025 0.000 2.434 99 N HA 0.139 4.879 4.740 -0.000 0.000 0.272 99 N C -0.160 175.418 175.510 0.114 0.000 1.040 99 N CA -0.736 52.347 53.050 0.055 0.000 0.956 99 N CB 1.034 39.505 38.487 -0.026 0.000 1.108 99 N HN 0.254 nan 8.380 nan 0.000 0.481 100 K N 2.637 123.049 120.400 0.019 0.000 2.451 100 K HA 0.020 4.340 4.320 -0.000 0.000 0.280 100 K C 0.048 176.481 176.600 -0.278 0.000 1.020 100 K CA 0.200 56.224 56.287 -0.439 0.000 1.008 100 K CB 0.349 32.488 32.500 -0.601 0.000 0.917 100 K HN 0.623 nan 8.250 nan 0.000 0.478 101 L N 3.597 124.633 121.223 -0.311 0.000 2.590 101 L HA 0.162 4.502 4.340 -0.000 0.000 0.227 101 L C 0.643 177.414 176.870 -0.166 0.000 1.099 101 L CA -0.317 54.434 54.840 -0.148 0.000 0.872 101 L CB 0.616 42.654 42.059 -0.034 0.000 1.088 101 L HN 0.791 nan 8.230 nan 0.000 0.479 102 C N -1.845 117.264 119.300 -0.318 0.000 2.959 102 C HA 0.452 4.912 4.460 -0.000 0.000 0.327 102 C C -1.284 173.481 174.990 -0.375 0.000 1.315 102 C CA -0.464 58.390 59.018 -0.273 0.000 1.216 102 C CB 1.349 28.965 27.740 -0.208 0.000 1.343 102 C HN 0.144 nan 8.230 nan 0.000 0.454 103 T N 2.753 117.135 114.554 -0.286 0.000 2.952 103 T HA 0.592 4.942 4.350 -0.000 0.000 0.305 103 T C -1.333 173.224 174.700 -0.239 0.000 1.064 103 T CA -0.364 61.576 62.100 -0.266 0.000 1.008 103 T CB 1.231 69.986 68.868 -0.189 0.000 1.078 103 T HN 0.662 nan 8.240 nan 0.000 0.459 104 L N 4.219 125.281 121.223 -0.268 0.000 2.294 104 L HA 0.474 4.814 4.340 -0.000 0.000 0.283 104 L C 0.922 177.720 176.870 -0.120 0.000 1.015 104 L CA -0.855 53.819 54.840 -0.277 0.000 0.831 104 L CB 0.843 42.550 42.059 -0.587 0.000 1.217 104 L HN 0.686 nan 8.230 nan 0.000 0.420 105 N N 0.482 119.151 118.700 -0.053 0.000 2.236 105 N HA -0.050 4.690 4.740 -0.000 0.000 0.196 105 N C 0.400 175.922 175.510 0.020 0.000 1.114 105 N CA -0.095 52.948 53.050 -0.012 0.000 0.859 105 N CB 0.334 38.814 38.487 -0.013 0.000 0.982 105 N HN 0.490 nan 8.380 nan 0.000 0.493 106 D N 1.180 121.616 120.400 0.060 0.000 2.203 106 D HA -0.141 4.499 4.640 -0.000 0.000 0.199 106 D C 0.578 176.905 176.300 0.044 0.000 0.997 106 D CA 1.039 55.084 54.000 0.076 0.000 0.863 106 D CB -0.172 40.719 40.800 0.153 0.000 0.928 106 D HN 0.184 nan 8.370 nan 0.000 0.458 107 S N 0.021 115.747 115.700 0.042 0.000 2.549 107 S HA 0.054 4.524 4.470 -0.000 0.000 0.283 107 S C 0.868 175.466 174.600 -0.003 0.000 1.320 107 S CA -0.487 57.719 58.200 0.009 0.000 1.058 107 S CB 0.435 63.637 63.200 0.004 0.000 0.882 107 S HN 0.254 nan 8.310 nan 0.000 0.498 108 K N 3.124 123.515 120.400 -0.016 0.000 2.399 108 K HA 0.376 4.696 4.320 -0.000 0.000 0.204 108 K C 0.600 177.186 176.600 -0.023 0.000 1.023 108 K CA -0.495 55.782 56.287 -0.016 0.000 1.127 108 K CB 0.424 32.913 32.500 -0.017 0.000 0.856 108 K HN 0.483 nan 8.250 nan 0.000 0.514 109 G N 0.122 108.906 108.800 -0.027 0.000 2.672 109 G HA2 0.336 4.296 3.960 -0.000 0.000 0.292 109 G HA3 0.336 4.296 3.960 -0.000 0.000 0.292 109 G C -1.052 173.847 174.900 -0.002 0.000 1.375 109 G CA -0.736 44.348 45.100 -0.026 0.000 0.890 109 G HN 0.053 nan 8.290 nan 0.000 0.476 110 S N -0.943 114.768 115.700 0.018 0.000 2.560 110 S HA 0.225 4.694 4.470 -0.000 0.000 0.276 110 S C 0.142 174.818 174.600 0.126 0.000 1.350 110 S CA 0.056 58.300 58.200 0.073 0.000 1.024 110 S CB 0.400 63.620 63.200 0.033 0.000 0.864 110 S HN 0.403 nan 8.310 nan 0.000 0.536 111 L N 1.592 122.863 121.223 0.081 0.000 2.329 111 L HA 0.398 4.738 4.340 -0.000 0.000 0.279 111 L C -0.293 176.592 176.870 0.024 0.000 1.014 111 L CA -0.465 54.413 54.840 0.064 0.000 0.814 111 L CB 1.097 43.135 42.059 -0.035 0.000 1.257 111 L HN 0.734 nan 8.230 nan 0.000 0.424 112 Y N 0.016 120.334 120.300 0.029 0.000 2.498 112 Y HA 0.237 4.787 4.550 -0.000 0.000 0.259 112 Y C 1.053 176.954 175.900 0.001 0.000 1.086 112 Y CA -0.065 58.070 58.100 0.057 0.000 1.287 112 Y CB 1.078 39.693 38.460 0.257 0.000 1.146 112 Y HN 0.529 nan 8.280 nan 0.000 0.523 113 S N -0.589 115.199 115.700 0.147 0.000 2.537 113 S HA 0.715 5.185 4.470 -0.000 0.000 0.270 113 S C -2.002 172.616 174.600 0.030 0.000 1.142 113 S CA -0.621 57.628 58.200 0.082 0.000 0.870 113 S CB 1.514 64.786 63.200 0.120 0.000 1.112 113 S HN -0.163 nan 8.310 nan 0.000 0.466 114 V N 4.544 124.470 119.914 0.020 0.000 2.752 114 V HA 0.719 4.839 4.120 -0.000 0.000 0.302 114 V C -1.926 174.190 176.094 0.035 0.000 1.133 114 V CA -0.498 61.797 62.300 -0.008 0.000 0.919 114 V CB 1.857 33.626 31.823 -0.091 0.000 1.026 114 V HN 0.852 nan 8.190 nan 0.000 0.429 115 K N 5.514 125.984 120.400 0.117 0.000 2.482 115 K HA 0.521 4.841 4.320 -0.000 0.000 0.251 115 K C -1.026 175.790 176.600 0.361 0.000 0.936 115 K CA -0.390 56.061 56.287 0.274 0.000 0.791 115 K CB 2.151 34.904 32.500 0.421 0.000 1.213 115 K HN 0.537 nan 8.250 nan 0.000 0.428 116 F N 1.134 121.259 119.950 0.292 0.000 2.444 116 F HA 0.302 4.829 4.527 -0.000 0.000 0.331 116 F C 1.265 176.946 175.800 -0.198 0.000 1.167 116 F CA 0.126 58.213 58.000 0.145 0.000 1.262 116 F CB 0.672 39.767 39.000 0.157 0.000 1.196 116 F HN 0.572 nan 8.300 nan 0.000 0.583 117 A N 2.788 125.386 122.820 -0.369 0.000 2.257 117 A HA 0.628 4.948 4.320 -0.000 0.000 0.289 117 A C -2.497 174.781 177.584 -0.509 0.000 1.095 117 A CA -1.700 49.557 52.037 -1.299 0.000 0.836 117 A CB -0.278 17.705 19.000 -1.695 0.000 1.111 117 A HN 0.491 nan 8.150 nan 0.000 0.497 118 P HA 0.217 nan 4.420 nan 0.000 0.267 118 P C 0.704 177.935 177.300 -0.114 0.000 1.205 118 P CA 0.656 63.680 63.100 -0.127 0.000 0.765 118 P CB 0.882 32.603 31.700 0.036 0.000 0.828 119 A N 4.158 126.979 122.820 0.001 0.000 1.958 119 A HA -0.255 4.065 4.320 -0.000 0.000 0.221 119 A C 1.710 179.297 177.584 0.006 0.000 1.178 119 A CA 1.870 53.925 52.037 0.031 0.000 0.642 119 A CB -1.640 17.293 19.000 -0.112 0.000 0.816 119 A HN 0.796 nan 8.150 nan 0.000 0.453 120 H N -0.651 118.352 119.070 -0.111 0.000 2.567 120 H HA 0.160 4.716 4.556 -0.000 0.000 0.281 120 H C 0.773 176.047 175.328 -0.089 0.000 1.055 120 H CA 1.115 57.093 56.048 -0.116 0.000 1.185 120 H CB -0.513 29.140 29.762 -0.182 0.000 1.325 120 H HN 0.504 nan 8.280 nan 0.000 0.622 121 L N -0.602 120.377 121.223 -0.406 0.000 3.086 121 L HA 0.354 4.694 4.340 -0.000 0.000 0.274 121 L C 0.914 177.672 176.870 -0.187 0.000 1.184 121 L CA 0.098 54.717 54.840 -0.368 0.000 1.002 121 L CB 0.850 42.603 42.059 -0.509 0.000 1.383 121 L HN 0.536 nan 8.230 nan 0.000 0.582 122 G N 0.875 109.638 108.800 -0.061 0.000 2.757 122 G HA2 -0.193 3.767 3.960 -0.000 0.000 0.638 122 G HA3 -0.193 3.767 3.960 -0.000 0.000 0.638 122 G C -0.841 173.896 174.900 -0.270 0.000 1.344 122 G CA -1.045 44.004 45.100 -0.085 0.000 0.855 122 G HN -0.055 nan 8.290 nan 0.000 0.537 123 L N 1.000 121.836 121.223 -0.644 0.000 2.456 123 L HA 0.576 4.915 4.340 -0.000 0.000 0.277 123 L C 0.759 177.567 176.870 -0.104 0.000 1.124 123 L CA 0.949 55.536 54.840 -0.422 0.000 0.880 123 L CB 0.710 42.465 42.059 -0.506 0.000 1.192 123 L HN 0.755 nan 8.230 nan 0.000 0.463 124 K N 3.506 123.994 120.400 0.146 0.000 2.509 124 K HA 0.893 5.213 4.320 -0.000 0.000 0.266 124 K C -1.661 175.158 176.600 0.365 0.000 0.987 124 K CA -0.811 55.593 56.287 0.195 0.000 0.868 124 K CB 2.065 34.527 32.500 -0.063 0.000 1.421 124 K HN 0.338 nan 8.250 nan 0.000 0.444 125 L N -1.410 120.073 121.223 0.434 0.000 2.838 125 L HA 0.909 5.249 4.340 -0.000 0.000 0.266 125 L C -1.941 175.223 176.870 0.490 0.000 1.040 125 L CA -0.713 54.373 54.840 0.411 0.000 0.906 125 L CB 1.376 43.461 42.059 0.043 0.000 1.501 125 L HN 0.624 nan 8.230 nan 0.000 0.407 126 A N -0.086 122.977 122.820 0.404 0.000 2.515 126 A HA 1.018 5.338 4.320 -0.000 0.000 0.296 126 A C -0.659 176.968 177.584 0.072 0.000 1.094 126 A CA -0.029 52.110 52.037 0.170 0.000 0.718 126 A CB 1.420 20.375 19.000 -0.075 0.000 1.307 126 A HN 2.084 nan 8.150 nan 0.000 0.408 127 C N -0.290 119.016 119.300 0.010 0.000 3.170 127 C HA 0.888 5.348 4.460 -0.000 0.000 0.319 127 C C -1.485 173.472 174.990 -0.055 0.000 1.260 127 C CA -0.809 58.208 59.018 -0.002 0.000 1.374 127 C CB 0.470 28.232 27.740 0.036 0.000 1.739 127 C HN 1.393 nan 8.230 nan 0.000 0.479 128 L N 1.499 122.689 121.223 -0.054 0.000 2.482 128 L HA 0.948 5.288 4.340 -0.000 0.000 0.263 128 L C 0.058 176.831 176.870 -0.162 0.000 0.957 128 L CA 0.718 55.476 54.840 -0.137 0.000 0.836 128 L CB 2.019 44.006 42.059 -0.120 0.000 1.324 128 L HN 1.410 nan 8.230 nan 0.000 0.406 129 G N 2.319 110.913 108.800 -0.343 0.000 3.085 129 G HA2 0.212 4.172 3.960 -0.000 0.000 0.264 129 G HA3 0.212 4.172 3.960 -0.000 0.000 0.264 129 G C -0.004 174.466 174.900 -0.717 0.000 1.206 129 G CA 0.019 44.943 45.100 -0.293 0.000 0.809 129 G HN 0.633 nan 8.290 nan 0.000 0.592 130 N N 0.745 119.296 118.700 -0.249 0.000 2.166 130 N HA -0.077 4.663 4.740 -0.000 0.000 0.186 130 N C 1.480 176.864 175.510 -0.210 0.000 1.019 130 N CA 1.461 54.405 53.050 -0.177 0.000 0.856 130 N CB 0.040 38.536 38.487 0.015 0.000 0.993 130 N HN 0.566 nan 8.380 nan 0.000 0.426 131 D N 0.321 120.614 120.400 -0.178 0.000 2.411 131 D HA -0.056 4.584 4.640 -0.000 0.000 0.226 131 D C 1.230 177.430 176.300 -0.166 0.000 0.988 131 D CA 0.832 54.752 54.000 -0.133 0.000 0.938 131 D CB -0.903 39.838 40.800 -0.098 0.000 0.883 131 D HN 0.264 nan 8.370 nan 0.000 0.525 132 G N 0.241 108.860 108.800 -0.302 0.000 2.258 132 G HA2 -0.297 3.662 3.960 -0.000 0.000 0.274 132 G HA3 -0.297 3.662 3.960 -0.000 0.000 0.274 132 G C 0.066 174.858 174.900 -0.180 0.000 1.021 132 G CA 0.454 45.396 45.100 -0.264 0.000 0.798 132 G HN 0.513 nan 8.290 nan 0.000 0.507 133 I N 0.238 120.691 120.570 -0.194 0.000 2.410 133 I HA 0.412 4.582 4.170 -0.000 0.000 0.286 133 I C 0.472 176.482 176.117 -0.179 0.000 1.009 133 I CA -0.940 60.269 61.300 -0.153 0.000 1.111 133 I CB 1.712 39.642 38.000 -0.116 0.000 1.262 133 I HN 0.150 nan 8.210 nan 0.000 0.443 134 L N 7.452 128.551 121.223 -0.207 0.000 2.380 134 L HA 0.469 4.809 4.340 -0.000 0.000 0.273 134 L C -0.463 176.264 176.870 -0.239 0.000 1.138 134 L CA -0.020 54.675 54.840 -0.242 0.000 0.832 134 L CB 0.190 42.036 42.059 -0.355 0.000 1.124 134 L HN 0.628 nan 8.230 nan 0.000 0.454 135 R N 6.137 126.510 120.500 -0.212 0.000 2.575 135 R HA 0.558 4.898 4.340 -0.000 0.000 0.293 135 R C -1.471 174.659 176.300 -0.282 0.000 0.983 135 R CA -0.849 55.080 56.100 -0.285 0.000 0.887 135 R CB 1.874 31.987 30.300 -0.311 0.000 1.184 135 R HN 0.615 nan 8.270 nan 0.000 0.445 136 L N 3.421 124.455 121.223 -0.315 0.000 2.307 136 L HA 0.534 4.874 4.340 -0.000 0.000 0.284 136 L C -0.983 175.753 176.870 -0.224 0.000 1.023 136 L CA -0.873 53.899 54.840 -0.112 0.000 0.810 136 L CB 0.889 42.953 42.059 0.009 0.000 1.231 136 L HN 0.504 nan 8.230 nan 0.000 0.423 137 Y N 0.508 120.922 120.300 0.191 0.000 2.446 137 Y HA 0.420 4.970 4.550 -0.000 0.000 0.345 137 Y C -0.621 175.460 175.900 0.302 0.000 0.984 137 Y CA -0.814 57.440 58.100 0.257 0.000 1.058 137 Y CB 2.113 40.777 38.460 0.341 0.000 1.220 137 Y HN 0.490 nan 8.280 nan 0.000 0.455 138 D N 0.957 121.534 120.400 0.296 0.000 2.649 138 D HA 0.559 5.199 4.640 -0.000 0.000 0.249 138 D C -0.931 175.102 176.300 -0.445 0.000 1.112 138 D CA -0.569 53.402 54.000 -0.047 0.000 0.850 138 D CB 1.751 42.511 40.800 -0.067 0.000 1.399 138 D HN 0.595 nan 8.370 nan 0.000 0.503 139 A N 3.158 125.392 122.820 -0.978 0.000 3.126 139 A HA 0.215 4.535 4.320 -0.000 0.000 0.268 139 A C 1.473 178.694 177.584 -0.606 0.000 1.605 139 A CA -0.207 51.085 52.037 -1.241 0.000 1.305 139 A CB -0.858 17.178 19.000 -1.607 0.000 1.160 139 A HN 0.754 nan 8.150 nan 0.000 0.609 140 L N -0.260 120.729 121.223 -0.391 0.000 2.058 140 L HA -0.236 4.104 4.340 -0.000 0.000 0.226 140 L C 1.184 177.927 176.870 -0.212 0.000 1.089 140 L CA 1.484 56.181 54.840 -0.239 0.000 0.799 140 L CB -0.241 41.722 42.059 -0.160 0.000 0.900 140 L HN 0.580 nan 8.230 nan 0.000 0.442 141 E N -0.576 119.494 120.200 -0.217 0.000 2.028 141 E HA 0.134 4.483 4.350 -0.000 0.000 0.266 141 E C -1.727 174.760 176.600 -0.188 0.000 0.962 141 E CA -1.775 54.528 56.400 -0.162 0.000 0.784 141 E CB 1.229 30.858 29.700 -0.118 0.000 1.114 141 E HN 0.044 nan 8.360 nan 0.000 0.414 142 P HA -0.223 nan 4.420 nan 0.000 0.225 142 P C 1.085 178.334 177.300 -0.085 0.000 1.141 142 P CA 1.128 64.132 63.100 -0.160 0.000 0.774 142 P CB 0.229 31.880 31.700 -0.082 0.000 0.760 143 S N -2.762 112.894 115.700 -0.073 0.000 2.421 143 S HA -0.001 4.469 4.470 -0.000 0.000 0.224 143 S C 0.941 175.514 174.600 -0.044 0.000 1.035 143 S CA 0.426 58.600 58.200 -0.042 0.000 0.953 143 S CB -0.484 62.694 63.200 -0.037 0.000 0.810 143 S HN 0.011 nan 8.310 nan 0.000 0.497 144 D N 2.136 122.493 120.400 -0.072 0.000 2.494 144 D HA 0.283 4.923 4.640 -0.000 0.000 0.217 144 D C -0.207 176.051 176.300 -0.070 0.000 1.153 144 D CA -0.026 53.938 54.000 -0.060 0.000 0.954 144 D CB 0.795 41.554 40.800 -0.069 0.000 1.034 144 D HN 0.373 nan 8.370 nan 0.000 0.518 145 L N 2.145 123.372 121.223 0.008 0.000 2.930 145 L HA 0.128 4.468 4.340 -0.000 0.000 0.250 145 L C 1.613 178.647 176.870 0.274 0.000 1.320 145 L CA 0.330 55.248 54.840 0.130 0.000 1.163 145 L CB -0.266 41.890 42.059 0.161 0.000 1.542 145 L HN 0.081 nan 8.230 nan 0.000 0.428 146 R N -1.756 118.847 120.500 0.171 0.000 2.635 146 R HA 0.044 4.384 4.340 -0.000 0.000 0.241 146 R C 1.283 177.704 176.300 0.202 0.000 0.941 146 R CA -0.013 56.221 56.100 0.225 0.000 1.014 146 R CB 0.419 30.766 30.300 0.079 0.000 1.517 146 R HN 0.074 nan 8.270 nan 0.000 0.594 147 S N 1.345 117.044 115.700 -0.001 0.000 3.593 147 S HA 0.019 4.489 4.470 -0.000 0.000 0.224 147 S C -0.780 173.704 174.600 -0.193 0.000 1.333 147 S CA -0.220 57.928 58.200 -0.087 0.000 1.164 147 S CB -0.463 62.651 63.200 -0.143 0.000 1.281 147 S HN 0.185 nan 8.310 nan 0.000 0.457 148 W N 2.643 123.925 121.300 -0.030 0.000 2.433 148 W HA 0.306 4.966 4.660 -0.000 0.000 0.331 148 W C 0.688 177.240 176.519 0.054 0.000 1.110 148 W CA -0.602 56.739 57.345 -0.006 0.000 1.450 148 W CB 0.210 29.624 29.460 -0.076 0.000 1.348 148 W HN 0.176 nan 8.180 nan 0.000 0.415 149 T N 3.738 118.404 114.554 0.186 0.000 2.902 149 T HA 0.396 4.746 4.350 -0.000 0.000 0.280 149 T C -0.477 174.410 174.700 0.312 0.000 0.992 149 T CA -0.771 61.438 62.100 0.181 0.000 1.015 149 T CB 1.210 70.109 68.868 0.053 0.000 1.044 149 T HN 0.245 nan 8.240 nan 0.000 0.520 150 L N 1.778 123.123 121.223 0.202 0.000 2.255 150 L HA 0.288 4.628 4.340 -0.000 0.000 0.289 150 L C 1.031 177.859 176.870 -0.070 0.000 1.046 150 L CA -0.193 54.651 54.840 0.007 0.000 0.816 150 L CB 0.813 42.846 42.059 -0.044 0.000 1.197 150 L HN 0.733 nan 8.230 nan 0.000 0.427 151 T N 1.675 116.167 114.554 -0.105 0.000 2.978 151 T HA 0.031 4.381 4.350 -0.000 0.000 0.262 151 T C 0.443 175.084 174.700 -0.099 0.000 1.063 151 T CA 0.721 62.780 62.100 -0.069 0.000 1.140 151 T CB 0.057 68.913 68.868 -0.021 0.000 0.886 151 T HN 0.556 nan 8.240 nan 0.000 0.470 152 S N -0.237 115.365 115.700 -0.164 0.000 2.567 152 S HA 0.443 4.913 4.470 -0.000 0.000 0.270 152 S C -2.349 172.129 174.600 -0.203 0.000 1.152 152 S CA -0.822 57.285 58.200 -0.155 0.000 0.835 152 S CB 1.494 64.615 63.200 -0.133 0.000 1.115 152 S HN 0.241 nan 8.310 nan 0.000 0.459 153 E N 2.166 122.268 120.200 -0.165 0.000 2.278 153 E HA 0.495 4.845 4.350 -0.000 0.000 0.272 153 E C -1.269 175.248 176.600 -0.137 0.000 0.890 153 E CA -0.683 55.619 56.400 -0.163 0.000 0.770 153 E CB 1.847 31.471 29.700 -0.125 0.000 1.212 153 E HN 0.474 nan 8.360 nan 0.000 0.415 154 M N 2.019 121.519 119.600 -0.166 0.000 2.393 154 M HA 0.372 4.852 4.480 -0.000 0.000 0.299 154 M C -0.818 175.433 176.300 -0.082 0.000 1.103 154 M CA -0.782 54.448 55.300 -0.117 0.000 0.910 154 M CB 2.153 34.625 32.600 -0.213 0.000 1.659 154 M HN 0.236 nan 8.290 nan 0.000 0.445 155 K N 1.843 122.236 120.400 -0.012 0.000 2.250 155 K HA 0.327 4.647 4.320 -0.000 0.000 0.285 155 K C 0.819 177.448 176.600 0.048 0.000 1.097 155 K CA -0.311 55.974 56.287 -0.003 0.000 0.913 155 K CB 1.153 33.655 32.500 0.005 0.000 1.179 155 K HN 0.409 nan 8.250 nan 0.000 0.462 156 V N 3.603 123.537 119.914 0.035 0.000 2.255 156 V HA -0.103 4.017 4.120 -0.000 0.000 0.243 156 V C 1.129 177.266 176.094 0.071 0.000 1.038 156 V CA 1.240 63.600 62.300 0.100 0.000 1.008 156 V CB -0.267 31.601 31.823 0.075 0.000 0.645 156 V HN 0.579 nan 8.190 nan 0.000 0.449 157 L N -1.351 119.900 121.223 0.047 0.000 2.299 157 L HA 0.403 4.743 4.340 -0.000 0.000 0.268 157 L C 1.045 177.930 176.870 0.025 0.000 1.012 157 L CA -0.311 54.557 54.840 0.047 0.000 0.816 157 L CB 1.508 43.617 42.059 0.083 0.000 1.355 157 L HN -0.109 nan 8.230 nan 0.000 0.457 158 S N -0.074 115.641 115.700 0.024 0.000 2.631 158 S HA 0.238 4.708 4.470 -0.000 0.000 0.217 158 S C 0.897 175.505 174.600 0.014 0.000 0.958 158 S CA -0.258 57.951 58.200 0.015 0.000 0.920 158 S CB -0.334 62.874 63.200 0.012 0.000 0.776 158 S HN 0.529 nan 8.310 nan 0.000 0.517 159 I N 1.065 121.648 120.570 0.022 0.000 6.450 159 I HA -0.207 3.963 4.170 -0.000 0.000 0.126 159 I C -1.646 174.484 176.117 0.022 0.000 1.777 159 I CA 0.007 61.320 61.300 0.021 0.000 2.236 159 I CB -1.247 36.752 38.000 -0.003 0.000 3.397 159 I HN 0.270 nan 8.210 nan 0.000 0.226 160 P HA 0.128 nan 4.420 nan 0.000 0.245 160 P C -1.659 175.655 177.300 0.024 0.000 1.212 160 P CA 0.550 63.662 63.100 0.019 0.000 0.774 160 P CB -0.471 31.237 31.700 0.014 0.000 0.999 161 P HA 0.424 nan 4.420 nan 0.000 0.305 161 P C -0.604 176.720 177.300 0.039 0.000 1.387 161 P CA -0.592 62.528 63.100 0.035 0.000 0.903 161 P CB 1.969 33.686 31.700 0.029 0.000 0.979 162 A N 3.608 126.457 122.820 0.049 0.000 2.520 162 A HA 0.001 4.321 4.320 -0.000 0.000 0.235 162 A C 1.508 179.090 177.584 -0.003 0.000 1.065 162 A CA -0.136 51.926 52.037 0.042 0.000 0.764 162 A CB -0.243 18.835 19.000 0.129 0.000 1.002 162 A HN 0.615 nan 8.150 nan 0.000 0.502 163 N N 0.975 119.616 118.700 -0.099 0.000 2.314 163 N HA -0.219 4.521 4.740 -0.000 0.000 0.191 163 N C 1.192 176.614 175.510 -0.147 0.000 1.007 163 N CA 1.775 54.745 53.050 -0.133 0.000 0.883 163 N CB -0.479 37.866 38.487 -0.235 0.000 0.969 163 N HN 0.788 nan 8.380 nan 0.000 0.441 164 H N 0.483 119.556 119.070 0.006 0.000 2.357 164 H HA 0.080 4.636 4.556 -0.000 0.000 0.301 164 H C 0.708 176.041 175.328 0.009 0.000 1.082 164 H CA 0.393 56.443 56.048 0.003 0.000 1.342 164 H CB -0.093 29.668 29.762 -0.001 0.000 1.389 164 H HN 0.166 nan 8.280 nan 0.000 0.511 165 L N 2.967 124.262 121.223 0.121 0.000 2.369 165 L HA 0.031 4.371 4.340 -0.000 0.000 0.279 165 L C 0.473 177.358 176.870 0.024 0.000 1.108 165 L CA -0.097 54.780 54.840 0.062 0.000 0.852 165 L CB 0.309 42.394 42.059 0.045 0.000 1.169 165 L HN 0.106 nan 8.230 nan 0.000 0.452 166 Q N 2.953 122.762 119.800 0.016 0.000 3.752 166 Q HA -0.125 4.215 4.340 -0.000 0.000 0.392 166 Q C -0.075 175.867 176.000 -0.096 0.000 1.028 166 Q CA 0.501 56.294 55.803 -0.016 0.000 1.306 166 Q CB -0.296 28.429 28.738 -0.021 0.000 1.018 166 Q HN 0.707 nan 8.270 nan 0.000 0.460 167 S N 1.724 117.340 115.700 -0.140 0.000 2.789 167 S HA 0.396 4.866 4.470 -0.000 0.000 0.286 167 S C -1.120 173.006 174.600 -0.791 0.000 1.153 167 S CA -1.087 56.874 58.200 -0.398 0.000 1.084 167 S CB 1.714 64.841 63.200 -0.122 0.000 1.036 167 S HN 0.390 nan 8.310 nan 0.000 0.484 168 D N 1.738 121.543 120.400 -0.992 0.000 2.252 168 D HA 0.713 5.353 4.640 -0.000 0.000 0.245 168 D C -1.194 174.314 176.300 -1.321 0.000 1.009 168 D CA -0.301 53.178 54.000 -0.868 0.000 0.870 168 D CB 1.308 41.894 40.800 -0.357 0.000 1.251 168 D HN 0.492 nan 8.370 nan 0.000 0.460 169 F N 0.466 120.248 119.950 -0.281 0.000 2.591 169 F HA 0.468 4.995 4.527 -0.000 0.000 0.309 169 F C -0.366 175.411 175.800 -0.039 0.000 1.098 169 F CA -0.784 57.117 58.000 -0.165 0.000 0.937 169 F CB 1.554 40.437 39.000 -0.195 0.000 1.250 169 F HN 0.175 nan 8.300 nan 0.000 0.447 170 C N 2.717 122.094 119.300 0.129 0.000 2.994 170 C HA 0.832 5.292 4.460 -0.000 0.000 0.305 170 C C -0.676 174.359 174.990 0.074 0.000 1.251 170 C CA -1.090 57.989 59.018 0.101 0.000 1.478 170 C CB 1.884 29.662 27.740 0.063 0.000 1.922 170 C HN 0.719 nan 8.230 nan 0.000 0.472 171 L N 1.434 122.703 121.223 0.076 0.000 2.333 171 L HA 0.862 5.202 4.340 -0.000 0.000 0.263 171 L C -0.263 176.668 176.870 0.102 0.000 1.014 171 L CA -0.200 54.660 54.840 0.032 0.000 0.820 171 L CB 2.021 44.065 42.059 -0.026 0.000 1.352 171 L HN 0.718 nan 8.230 nan 0.000 0.421 172 S N 0.239 115.995 115.700 0.094 0.000 2.561 172 S HA 0.356 4.826 4.470 -0.000 0.000 0.292 172 S C -1.749 173.005 174.600 0.255 0.000 1.107 172 S CA -0.648 57.702 58.200 0.250 0.000 0.969 172 S CB 0.516 63.916 63.200 0.332 0.000 1.150 172 S HN 0.434 nan 8.310 nan 0.000 0.451 173 W N 2.765 124.145 121.300 0.133 0.000 2.183 173 W HA 0.501 5.161 4.660 -0.000 0.000 0.348 173 W C 0.901 177.258 176.519 -0.270 0.000 1.257 173 W CA -0.506 56.816 57.345 -0.038 0.000 1.324 173 W CB 0.437 29.881 29.460 -0.028 0.000 1.144 173 W HN 0.710 nan 8.180 nan 0.000 0.622 174 C N 4.969 123.969 119.300 -0.500 0.000 2.464 174 C HA 0.238 4.697 4.460 -0.000 0.000 0.370 174 C C -0.873 173.867 174.990 -0.416 0.000 1.267 174 C CA -1.848 56.392 59.018 -1.296 0.000 1.781 174 C CB -0.330 26.422 27.740 -1.645 0.000 2.431 174 C HN 0.475 nan 8.230 nan 0.000 0.556 175 P HA -0.061 nan 4.420 nan 0.000 0.218 175 P C 0.719 177.949 177.300 -0.117 0.000 1.149 175 P CA 0.781 63.838 63.100 -0.072 0.000 0.817 175 P CB -0.073 31.625 31.700 -0.004 0.000 0.785 176 S N -0.037 115.558 115.700 -0.174 0.000 2.810 176 S HA -0.158 4.312 4.470 -0.000 0.000 0.329 176 S C 1.496 175.869 174.600 -0.378 0.000 1.231 176 S CA -0.062 58.013 58.200 -0.209 0.000 1.042 176 S CB -0.038 63.063 63.200 -0.165 0.000 0.756 176 S HN 0.070 nan 8.310 nan 0.000 0.504 177 R N 3.570 123.709 120.500 -0.601 0.000 2.127 177 R HA 0.106 4.446 4.340 -0.000 0.000 0.217 177 R C 0.323 175.959 176.300 -1.106 0.000 1.074 177 R CA 1.074 56.444 56.100 -1.218 0.000 0.991 177 R CB -0.037 29.540 30.300 -1.204 0.000 0.895 177 R HN 0.720 nan 8.270 nan 0.000 0.450 178 F N 0.434 120.192 119.950 -0.320 0.000 2.925 178 F HA 0.381 4.908 4.527 -0.000 0.000 0.302 178 F C -0.132 175.562 175.800 -0.177 0.000 1.189 178 F CA -0.453 57.419 58.000 -0.213 0.000 1.346 178 F CB 0.929 39.797 39.000 -0.220 0.000 0.954 178 F HN -0.131 nan 8.300 nan 0.000 0.506 179 S N 1.346 117.015 115.700 -0.052 0.000 2.540 179 S HA 0.529 4.999 4.470 -0.000 0.000 0.275 179 S C -2.801 171.827 174.600 0.048 0.000 1.123 179 S CA -1.604 56.597 58.200 0.001 0.000 0.907 179 S CB 1.407 64.583 63.200 -0.041 0.000 1.081 179 S HN -0.034 nan 8.310 nan 0.000 0.476 180 P HA 0.039 nan 4.420 nan 0.000 0.265 180 P C -0.335 177.017 177.300 0.086 0.000 1.193 180 P CA 0.013 63.172 63.100 0.098 0.000 0.765 180 P CB 0.177 31.944 31.700 0.112 0.000 0.823 181 E N 3.852 124.108 120.200 0.093 0.000 2.765 181 E HA -0.072 4.278 4.350 -0.000 0.000 0.256 181 E C -0.266 176.399 176.600 0.108 0.000 0.935 181 E CA 0.472 56.931 56.400 0.098 0.000 0.954 181 E CB 0.128 29.884 29.700 0.093 0.000 0.908 181 E HN 0.440 nan 8.360 nan 0.000 0.500 182 K N 2.602 123.052 120.400 0.082 0.000 2.625 182 K HA 0.487 4.807 4.320 -0.000 0.000 0.284 182 K C -1.637 174.913 176.600 -0.085 0.000 0.984 182 K CA -0.980 55.332 56.287 0.042 0.000 0.865 182 K CB 0.712 33.256 32.500 0.074 0.000 1.468 182 K HN 0.313 nan 8.250 nan 0.000 0.407 183 L N -2.241 118.968 121.223 -0.024 0.000 2.518 183 L HA 0.900 5.240 4.340 -0.000 0.000 0.257 183 L C -1.281 175.727 176.870 0.230 0.000 0.980 183 L CA -0.793 54.005 54.840 -0.070 0.000 0.837 183 L CB 1.672 43.356 42.059 -0.626 0.000 1.410 183 L HN 0.890 nan 8.230 nan 0.000 0.410 184 A N 1.436 124.466 122.820 0.350 0.000 2.303 184 A HA 0.941 5.261 4.320 -0.000 0.000 0.317 184 A C -0.756 176.893 177.584 0.108 0.000 1.149 184 A CA -0.608 51.595 52.037 0.276 0.000 0.822 184 A CB 1.426 20.586 19.000 0.268 0.000 1.131 184 A HN 0.930 nan 8.150 nan 0.000 0.493 185 V N 1.496 121.463 119.914 0.088 0.000 2.733 185 V HA 0.573 4.693 4.120 -0.000 0.000 0.306 185 V C -0.101 176.002 176.094 0.016 0.000 1.084 185 V CA -0.341 61.990 62.300 0.051 0.000 0.905 185 V CB 1.975 33.848 31.823 0.084 0.000 1.010 185 V HN 1.166 nan 8.190 nan 0.000 0.424 186 S N 2.873 118.571 115.700 -0.004 0.000 2.472 186 S HA 0.921 5.391 4.470 -0.000 0.000 0.303 186 S C -0.385 174.205 174.600 -0.017 0.000 1.099 186 S CA -0.175 57.981 58.200 -0.073 0.000 1.077 186 S CB 2.018 65.134 63.200 -0.139 0.000 1.031 186 S HN 1.683 nan 8.310 nan 0.000 0.487 187 A N 3.745 126.528 122.820 -0.062 0.000 2.745 187 A HA 0.682 5.002 4.320 -0.000 0.000 0.301 187 A C 0.332 177.790 177.584 -0.211 0.000 1.188 187 A CA -0.699 51.312 52.037 -0.045 0.000 0.746 187 A CB -0.656 18.468 19.000 0.206 0.000 1.207 187 A HN 1.372 nan 8.150 nan 0.000 0.432 188 L N -0.207 120.773 121.223 -0.404 0.000 5.850 188 L HA -0.357 3.983 4.340 -0.000 0.000 0.053 188 L C 1.899 178.640 176.870 -0.214 0.000 2.960 188 L CA 1.701 56.353 54.840 -0.312 0.000 1.381 188 L CB -1.014 40.911 42.059 -0.224 0.000 3.034 188 L HN 0.678 nan 8.230 nan 0.000 1.055 189 E N -0.071 120.041 120.200 -0.146 0.000 2.190 189 E HA 0.007 4.357 4.350 -0.000 0.000 0.191 189 E C 0.415 176.944 176.600 -0.119 0.000 0.978 189 E CA 0.237 56.576 56.400 -0.101 0.000 0.839 189 E CB 0.103 29.772 29.700 -0.052 0.000 0.787 189 E HN 0.319 nan 8.360 nan 0.000 0.473 190 Q N 0.208 119.935 119.800 -0.120 0.000 2.368 190 Q HA 0.449 4.789 4.340 -0.000 0.000 0.237 190 Q C -0.521 175.360 176.000 -0.199 0.000 0.987 190 Q CA -0.008 55.723 55.803 -0.120 0.000 0.896 190 Q CB 1.632 30.331 28.738 -0.066 0.000 1.241 190 Q HN 0.055 nan 8.270 nan 0.000 0.485 191 A N 2.319 125.017 122.820 -0.203 0.000 2.466 191 A HA 0.585 4.905 4.320 -0.000 0.000 0.284 191 A C -0.773 176.710 177.584 -0.168 0.000 1.049 191 A CA -0.654 51.238 52.037 -0.242 0.000 0.760 191 A CB 0.581 19.313 19.000 -0.447 0.000 1.274 191 A HN 0.674 nan 8.150 nan 0.000 0.412 192 I N -0.203 120.313 120.570 -0.089 0.000 2.785 192 I HA 0.810 4.980 4.170 -0.000 0.000 0.302 192 I C -1.274 174.828 176.117 -0.026 0.000 1.069 192 I CA -1.327 59.919 61.300 -0.090 0.000 1.045 192 I CB 2.037 39.968 38.000 -0.115 0.000 1.236 192 I HN 0.457 nan 8.210 nan 0.000 0.429 193 I N 4.319 124.845 120.570 -0.074 0.000 2.377 193 I HA 0.397 4.567 4.170 -0.000 0.000 0.293 193 I C -1.149 174.939 176.117 -0.049 0.000 0.987 193 I CA -0.594 60.741 61.300 0.058 0.000 1.185 193 I CB 1.532 39.588 38.000 0.093 0.000 1.341 193 I HN 0.507 nan 8.210 nan 0.000 0.455 194 Y N 4.112 124.451 120.300 0.066 0.000 2.446 194 Y HA 0.536 5.086 4.550 -0.000 0.000 0.338 194 Y C -0.004 175.933 175.900 0.060 0.000 1.055 194 Y CA -0.510 57.609 58.100 0.031 0.000 1.101 194 Y CB 1.770 40.201 38.460 -0.048 0.000 1.221 194 Y HN 0.457 nan 8.280 nan 0.000 0.460 195 Q N 1.856 121.782 119.800 0.209 0.000 2.359 195 Q HA 0.490 4.830 4.340 -0.000 0.000 0.274 195 Q C -1.277 174.818 176.000 0.159 0.000 1.074 195 Q CA -1.324 54.583 55.803 0.174 0.000 0.810 195 Q CB 1.886 30.724 28.738 0.166 0.000 1.342 195 Q HN 0.648 nan 8.270 nan 0.000 0.427 196 R N 0.984 121.563 120.500 0.132 0.000 2.442 196 R HA 0.414 4.754 4.340 -0.000 0.000 0.291 196 R C -0.055 176.340 176.300 0.159 0.000 1.069 196 R CA 0.696 56.858 56.100 0.104 0.000 1.022 196 R CB 0.730 31.084 30.300 0.090 0.000 0.976 196 R HN 0.696 nan 8.270 nan 0.000 0.443 197 G N 1.795 110.719 108.800 0.206 0.000 2.535 197 G HA2 0.157 4.117 3.960 -0.000 0.000 0.303 197 G HA3 0.157 4.117 3.960 -0.000 0.000 0.303 197 G C -0.160 174.840 174.900 0.166 0.000 1.237 197 G CA -0.593 44.679 45.100 0.287 0.000 0.986 197 G HN 0.652 nan 8.290 nan 0.000 0.494 198 K N -0.124 120.354 120.400 0.131 0.000 2.283 198 K HA -0.060 4.260 4.320 -0.000 0.000 0.202 198 K C 1.333 177.986 176.600 0.088 0.000 1.048 198 K CA 1.274 57.614 56.287 0.089 0.000 0.948 198 K CB 0.145 32.684 32.500 0.064 0.000 0.742 198 K HN 0.642 nan 8.250 nan 0.000 0.458 199 D N -0.142 120.332 120.400 0.124 0.000 2.324 199 D HA -0.005 4.635 4.640 -0.000 0.000 0.235 199 D C 0.951 177.299 176.300 0.081 0.000 1.095 199 D CA 0.570 54.634 54.000 0.107 0.000 0.871 199 D CB 0.026 40.911 40.800 0.142 0.000 0.906 199 D HN 0.228 nan 8.370 nan 0.000 0.522 200 G N 0.835 109.678 108.800 0.070 0.000 2.187 200 G HA2 -0.330 3.630 3.960 -0.000 0.000 0.261 200 G HA3 -0.330 3.630 3.960 -0.000 0.000 0.261 200 G C 0.059 174.954 174.900 -0.008 0.000 1.000 200 G CA 0.519 45.638 45.100 0.032 0.000 0.718 200 G HN 0.471 nan 8.290 nan 0.000 0.519 201 K N -0.670 119.704 120.400 -0.044 0.000 2.267 201 K HA 0.706 5.026 4.320 -0.000 0.000 0.246 201 K C 0.438 176.785 176.600 -0.421 0.000 0.954 201 K CA -1.042 55.129 56.287 -0.193 0.000 0.824 201 K CB 1.712 34.101 32.500 -0.184 0.000 1.167 201 K HN 0.097 nan 8.250 nan 0.000 0.431 202 L N 3.218 124.243 121.223 -0.330 0.000 2.349 202 L HA 0.303 4.643 4.340 -0.000 0.000 0.275 202 L C 0.004 176.670 176.870 -0.340 0.000 1.115 202 L CA -0.360 54.355 54.840 -0.208 0.000 0.820 202 L CB 0.255 42.290 42.059 -0.041 0.000 1.135 202 L HN 0.470 nan 8.230 nan 0.000 0.445 203 H N 1.573 120.753 119.070 0.183 0.000 2.821 203 H HA 0.332 4.888 4.556 -0.000 0.000 0.373 203 H C -0.801 174.494 175.328 -0.055 0.000 1.165 203 H CA -0.749 55.348 56.048 0.082 0.000 1.154 203 H CB 2.373 32.158 29.762 0.040 0.000 1.765 203 H HN 0.193 nan 8.280 nan 0.000 0.549 204 V N 1.826 121.676 119.914 -0.106 0.000 2.427 204 V HA 0.153 4.273 4.120 -0.000 0.000 0.268 204 V C 1.105 177.113 176.094 -0.143 0.000 1.046 204 V CA 0.204 62.270 62.300 -0.390 0.000 0.970 204 V CB 0.680 32.252 31.823 -0.417 0.000 1.001 204 V HN 0.972 nan 8.190 nan 0.000 0.476 205 A N 4.088 126.844 122.820 -0.107 0.000 2.303 205 A HA 0.810 5.130 4.320 -0.000 0.000 0.217 205 A C 0.815 178.386 177.584 -0.022 0.000 1.205 205 A CA 0.701 52.729 52.037 -0.014 0.000 0.875 205 A CB 0.173 19.207 19.000 0.056 0.000 0.910 205 A HN 1.390 nan 8.150 nan 0.000 0.501 206 A N -0.954 121.825 122.820 -0.068 0.000 2.441 206 A HA 0.592 4.911 4.320 -0.000 0.000 0.295 206 A C -1.471 176.059 177.584 -0.091 0.000 0.992 206 A CA -0.769 51.236 52.037 -0.054 0.000 0.603 206 A CB 0.443 19.433 19.000 -0.017 0.000 1.385 206 A HN 0.090 nan 8.150 nan 0.000 0.470 207 K N 0.068 120.420 120.400 -0.079 0.000 2.469 207 K HA 0.642 4.962 4.320 -0.000 0.000 0.254 207 K C -1.372 175.158 176.600 -0.117 0.000 0.939 207 K CA -0.621 55.604 56.287 -0.102 0.000 0.812 207 K CB 2.189 34.646 32.500 -0.072 0.000 1.301 207 K HN 0.511 nan 8.250 nan 0.000 0.433 208 L N 4.346 125.438 121.223 -0.219 0.000 2.407 208 L HA 0.287 4.627 4.340 -0.000 0.000 0.261 208 L C -1.982 174.865 176.870 -0.037 0.000 1.108 208 L CA -1.820 52.784 54.840 -0.392 0.000 0.995 208 L CB 0.094 41.507 42.059 -1.077 0.000 1.349 208 L HN 0.288 nan 8.230 nan 0.000 0.423 209 P HA 0.136 nan 4.420 nan 0.000 0.270 209 P C 0.767 178.185 177.300 0.196 0.000 1.223 209 P CA 0.547 63.742 63.100 0.159 0.000 0.785 209 P CB 1.645 33.402 31.700 0.094 0.000 0.923 210 G N 0.394 109.252 108.800 0.095 0.000 2.316 210 G HA2 -0.149 3.811 3.960 -0.000 0.000 0.203 210 G HA3 -0.149 3.811 3.960 -0.000 0.000 0.203 210 G C -0.216 174.622 174.900 -0.103 0.000 0.999 210 G CA -0.362 44.722 45.100 -0.028 0.000 0.649 210 G HN 0.673 nan 8.290 nan 0.000 0.489 211 H N 1.359 120.444 119.070 0.024 0.000 2.975 211 H HA 0.500 5.056 4.556 -0.000 0.000 0.303 211 H C 0.856 176.163 175.328 -0.034 0.000 1.023 211 H CA 0.702 56.742 56.048 -0.013 0.000 1.473 211 H CB 0.863 30.604 29.762 -0.035 0.000 1.498 211 H HN 0.219 nan 8.280 nan 0.000 0.549 212 K N 2.199 122.619 120.400 0.032 0.000 2.681 212 K HA 0.276 4.596 4.320 -0.000 0.000 0.211 212 K C -0.149 176.444 176.600 -0.012 0.000 1.075 212 K CA -0.133 56.155 56.287 0.001 0.000 1.141 212 K CB 0.665 33.151 32.500 -0.024 0.000 0.896 212 K HN 0.491 nan 8.250 nan 0.000 0.470 213 S N -0.409 115.287 115.700 -0.006 0.000 2.721 213 S HA 0.289 4.759 4.470 -0.000 0.000 0.283 213 S C -1.688 172.870 174.600 -0.070 0.000 1.220 213 S CA -0.781 57.393 58.200 -0.044 0.000 1.138 213 S CB 0.106 63.269 63.200 -0.061 0.000 1.284 213 S HN 0.136 nan 8.310 nan 0.000 0.459 214 L N 2.306 123.460 121.223 -0.115 0.000 2.331 214 L HA 0.482 4.822 4.340 -0.000 0.000 0.278 214 L C -0.413 176.350 176.870 -0.179 0.000 1.106 214 L CA -0.234 54.508 54.840 -0.164 0.000 0.824 214 L CB 0.600 42.550 42.059 -0.182 0.000 1.142 214 L HN 0.494 nan 8.230 nan 0.000 0.443 215 I N 4.688 125.139 120.570 -0.198 0.000 2.308 215 I HA 0.100 4.270 4.170 -0.000 0.000 0.293 215 I C 1.056 177.067 176.117 -0.177 0.000 1.078 215 I CA -0.399 60.788 61.300 -0.190 0.000 1.292 215 I CB 0.780 38.620 38.000 -0.266 0.000 1.423 215 I HN 0.649 nan 8.210 nan 0.000 0.493 216 R N 2.838 123.227 120.500 -0.184 0.000 2.153 216 R HA 0.124 4.464 4.340 -0.000 0.000 0.218 216 R C 0.596 176.893 176.300 -0.004 0.000 1.072 216 R CA 0.370 56.392 56.100 -0.130 0.000 0.990 216 R CB -0.150 29.963 30.300 -0.311 0.000 0.889 216 R HN 0.587 nan 8.270 nan 0.000 0.452 217 S N -0.461 115.226 115.700 -0.023 0.000 2.547 217 S HA 0.665 5.135 4.470 -0.000 0.000 0.270 217 S C -1.446 173.164 174.600 0.017 0.000 1.150 217 S CA -0.863 57.355 58.200 0.029 0.000 0.850 217 S CB 1.118 64.355 63.200 0.060 0.000 1.118 217 S HN 0.207 nan 8.310 nan 0.000 0.461 218 I N 0.398 121.002 120.570 0.056 0.000 2.842 218 I HA 0.850 5.020 4.170 -0.000 0.000 0.297 218 I C -1.181 175.032 176.117 0.160 0.000 1.380 218 I CA -0.553 60.791 61.300 0.074 0.000 1.018 218 I CB 2.076 40.093 38.000 0.029 0.000 1.311 218 I HN 0.704 nan 8.210 nan 0.000 0.439 219 S N 3.785 119.627 115.700 0.238 0.000 2.543 219 S HA 0.435 4.905 4.470 -0.000 0.000 0.271 219 S C -1.481 173.448 174.600 0.548 0.000 1.148 219 S CA -0.616 57.821 58.200 0.394 0.000 0.914 219 S CB 1.671 65.121 63.200 0.416 0.000 1.096 219 S HN 0.863 nan 8.310 nan 0.000 0.471 220 W N 3.100 124.571 121.300 0.286 0.000 2.272 220 W HA 0.631 5.291 4.660 -0.000 0.000 0.318 220 W C 0.164 176.670 176.519 -0.021 0.000 1.255 220 W CA -0.247 57.195 57.345 0.161 0.000 1.200 220 W CB 1.397 30.935 29.460 0.130 0.000 1.170 220 W HN 1.025 nan 8.180 nan 0.000 0.549 221 A N 7.195 129.931 122.820 -0.139 0.000 2.303 221 A HA 0.597 4.917 4.320 -0.000 0.000 0.317 221 A C -2.424 175.017 177.584 -0.237 0.000 1.149 221 A CA -1.582 49.955 52.037 -0.833 0.000 0.822 221 A CB 0.527 18.182 19.000 -2.241 0.000 1.131 221 A HN 0.346 nan 8.150 nan 0.000 0.493 222 P HA 0.094 nan 4.420 nan 0.000 0.271 222 P C 0.112 177.329 177.300 -0.137 0.000 1.233 222 P CA 0.284 63.331 63.100 -0.088 0.000 0.764 222 P CB 0.746 32.421 31.700 -0.042 0.000 0.825 223 S N 3.305 118.939 115.700 -0.110 0.000 2.704 223 S HA 0.245 4.715 4.470 -0.000 0.000 0.241 223 S C 0.437 174.940 174.600 -0.162 0.000 1.264 223 S CA -0.603 57.496 58.200 -0.169 0.000 1.236 223 S CB -1.035 62.066 63.200 -0.165 0.000 0.928 223 S HN 0.287 nan 8.310 nan 0.000 0.492 224 I N 2.219 122.725 120.570 -0.106 0.000 2.587 224 I HA 0.320 4.490 4.170 -0.000 0.000 0.284 224 I C 1.549 177.620 176.117 -0.077 0.000 1.134 224 I CA 0.891 62.150 61.300 -0.068 0.000 1.410 224 I CB 0.053 38.037 38.000 -0.026 0.000 1.392 224 I HN 0.662 nan 8.210 nan 0.000 0.545 225 G N 5.697 114.451 108.800 -0.077 0.000 2.454 225 G HA2 -0.272 3.688 3.960 -0.000 0.000 0.225 225 G HA3 -0.272 3.688 3.960 -0.000 0.000 0.225 225 G C 0.502 175.381 174.900 -0.034 0.000 1.138 225 G CA -0.318 44.761 45.100 -0.034 0.000 0.667 225 G HN 0.555 nan 8.290 nan 0.000 0.512 226 R N -0.661 119.746 120.500 -0.154 0.000 2.583 226 R HA 0.509 4.849 4.340 -0.000 0.000 0.268 226 R C 0.759 176.944 176.300 -0.191 0.000 1.101 226 R CA -0.216 55.737 56.100 -0.245 0.000 1.180 226 R CB 0.623 30.451 30.300 -0.787 0.000 1.128 226 R HN 0.338 nan 8.270 nan 0.000 0.568 227 W N 0.910 122.131 121.300 -0.132 0.000 2.915 227 W HA 0.060 4.720 4.660 -0.000 0.000 0.276 227 W C -0.166 176.406 176.519 0.088 0.000 1.215 227 W CA 0.255 57.612 57.345 0.019 0.000 1.514 227 W CB 0.528 30.043 29.460 0.092 0.000 1.017 227 W HN 0.520 nan 8.180 nan 0.000 0.598 228 Y N 0.593 121.012 120.300 0.198 0.000 2.340 228 Y HA 0.551 5.101 4.550 -0.000 0.000 0.327 228 Y C 0.170 176.140 175.900 0.117 0.000 1.321 228 Y CA -0.523 57.672 58.100 0.158 0.000 1.433 228 Y CB -0.328 38.218 38.460 0.144 0.000 1.373 228 Y HN -0.263 nan 8.280 nan 0.000 0.538 229 Q N 1.068 121.057 119.800 0.316 0.000 2.348 229 Q HA 0.604 4.944 4.340 -0.000 0.000 0.271 229 Q C -1.393 174.697 176.000 0.148 0.000 1.067 229 Q CA -0.758 55.184 55.803 0.232 0.000 0.839 229 Q CB 2.826 31.814 28.738 0.415 0.000 1.354 229 Q HN 0.818 nan 8.270 nan 0.000 0.447 230 L N 3.184 124.389 121.223 -0.029 0.000 2.409 230 L HA 0.612 4.952 4.340 -0.000 0.000 0.272 230 L C -0.372 176.384 176.870 -0.190 0.000 0.980 230 L CA -0.796 54.027 54.840 -0.029 0.000 0.826 230 L CB 1.711 43.806 42.059 0.059 0.000 1.268 230 L HN 0.571 nan 8.230 nan 0.000 0.407 231 I N 0.375 120.871 120.570 -0.124 0.000 2.498 231 I HA 0.910 5.080 4.170 -0.000 0.000 0.290 231 I C -0.560 175.685 176.117 0.213 0.000 1.032 231 I CA -0.603 60.666 61.300 -0.053 0.000 1.073 231 I CB 2.115 39.842 38.000 -0.455 0.000 1.251 231 I HN 0.579 nan 8.210 nan 0.000 0.426 232 A N 4.087 127.097 122.820 0.317 0.000 2.320 232 A HA 0.912 5.232 4.320 -0.000 0.000 0.334 232 A C -0.093 177.551 177.584 0.100 0.000 1.147 232 A CA -0.441 51.686 52.037 0.150 0.000 0.820 232 A CB 1.443 20.381 19.000 -0.104 0.000 1.218 232 A HN 0.904 nan 8.150 nan 0.000 0.482 233 T N -1.318 113.299 114.554 0.106 0.000 2.916 233 T HA 0.654 5.004 4.350 -0.000 0.000 0.298 233 T C -0.190 174.539 174.700 0.048 0.000 1.031 233 T CA 0.015 62.174 62.100 0.099 0.000 0.993 233 T CB 1.521 70.528 68.868 0.232 0.000 1.045 233 T HN 1.390 nan 8.240 nan 0.000 0.454 234 G N 1.212 110.007 108.800 -0.008 0.000 2.468 234 G HA2 0.515 4.475 3.960 -0.000 0.000 0.320 234 G HA3 0.515 4.475 3.960 -0.000 0.000 0.320 234 G C -0.013 174.836 174.900 -0.084 0.000 1.137 234 G CA -0.568 44.496 45.100 -0.060 0.000 0.984 234 G HN 1.041 nan 8.290 nan 0.000 0.462 235 C N 2.649 121.917 119.300 -0.053 0.000 2.347 235 C HA 0.484 4.944 4.460 -0.000 0.000 0.366 235 C C 2.090 176.967 174.990 -0.187 0.000 1.241 235 C CA -0.603 58.375 59.018 -0.067 0.000 2.360 235 C CB 1.485 29.261 27.740 0.061 0.000 2.290 235 C HN 0.881 nan 8.230 nan 0.000 0.587 236 K N 0.551 120.825 120.400 -0.209 0.000 2.296 236 K HA -0.076 4.244 4.320 -0.000 0.000 0.200 236 K C 1.011 177.516 176.600 -0.157 0.000 1.048 236 K CA 1.827 57.957 56.287 -0.261 0.000 0.966 236 K CB -0.154 32.200 32.500 -0.243 0.000 0.754 236 K HN 0.850 nan 8.250 nan 0.000 0.466 237 D N -0.448 119.891 120.400 -0.103 0.000 2.371 237 D HA 0.000 4.640 4.640 -0.000 0.000 0.234 237 D C 0.899 177.161 176.300 -0.063 0.000 1.049 237 D CA 0.790 54.747 54.000 -0.071 0.000 0.907 237 D CB -0.134 40.633 40.800 -0.055 0.000 0.891 237 D HN 0.335 nan 8.370 nan 0.000 0.531 238 G N -0.093 108.660 108.800 -0.079 0.000 2.137 238 G HA2 -0.312 3.648 3.960 -0.000 0.000 0.237 238 G HA3 -0.312 3.648 3.960 -0.000 0.000 0.237 238 G C -0.022 174.870 174.900 -0.014 0.000 1.002 238 G CA -0.182 44.893 45.100 -0.041 0.000 0.702 238 G HN 0.489 nan 8.290 nan 0.000 0.515 239 R N -0.740 119.732 120.500 -0.048 0.000 2.621 239 R HA 0.645 4.985 4.340 -0.000 0.000 0.292 239 R C 0.116 176.369 176.300 -0.077 0.000 0.969 239 R CA -0.931 55.133 56.100 -0.060 0.000 0.887 239 R CB 1.618 31.854 30.300 -0.106 0.000 1.180 239 R HN 0.230 nan 8.270 nan 0.000 0.450 240 I N 2.865 123.376 120.570 -0.097 0.000 2.396 240 I HA 0.370 4.540 4.170 -0.000 0.000 0.292 240 I C 0.086 176.075 176.117 -0.213 0.000 0.999 240 I CA -0.434 60.771 61.300 -0.158 0.000 1.310 240 I CB 1.122 38.954 38.000 -0.280 0.000 1.404 240 I HN 0.367 nan 8.210 nan 0.000 0.496 241 R N 6.084 126.491 120.500 -0.154 0.000 2.686 241 R HA 0.718 5.058 4.340 -0.000 0.000 0.283 241 R C -1.320 174.894 176.300 -0.142 0.000 0.978 241 R CA -0.595 55.377 56.100 -0.213 0.000 0.897 241 R CB 2.465 32.708 30.300 -0.096 0.000 1.192 241 R HN 0.508 nan 8.270 nan 0.000 0.457 242 I N 3.141 123.508 120.570 -0.338 0.000 2.439 242 I HA 0.381 4.551 4.170 -0.000 0.000 0.285 242 I C -1.094 174.884 176.117 -0.231 0.000 1.021 242 I CA -0.594 60.599 61.300 -0.178 0.000 1.091 242 I CB 1.180 38.953 38.000 -0.379 0.000 1.242 242 I HN 0.345 nan 8.210 nan 0.000 0.439 243 F N 4.882 124.791 119.950 -0.067 0.000 2.443 243 F HA 0.461 4.988 4.527 -0.000 0.000 0.335 243 F C 0.381 176.161 175.800 -0.033 0.000 1.104 243 F CA -0.892 57.073 58.000 -0.059 0.000 1.013 243 F CB 1.433 40.386 39.000 -0.079 0.000 1.136 243 F HN 0.297 nan 8.300 nan 0.000 0.470 244 K N 4.409 124.886 120.400 0.129 0.000 2.234 244 K HA 0.636 4.956 4.320 -0.000 0.000 0.277 244 K C -1.265 175.403 176.600 0.113 0.000 1.038 244 K CA -0.276 56.080 56.287 0.115 0.000 0.888 244 K CB 0.589 33.088 32.500 -0.001 0.000 1.091 244 K HN 0.695 nan 8.250 nan 0.000 0.467 245 I N 3.817 124.468 120.570 0.135 0.000 2.382 245 I HA 0.208 4.378 4.170 -0.000 0.000 0.286 245 I C -0.514 175.717 176.117 0.190 0.000 1.002 245 I CA -0.608 60.766 61.300 0.122 0.000 1.135 245 I CB 2.135 40.167 38.000 0.054 0.000 1.288 245 I HN 0.554 nan 8.210 nan 0.000 0.448 246 T N 4.933 119.585 114.554 0.164 0.000 2.856 246 T HA 0.391 4.740 4.350 -0.000 0.000 0.283 246 T C -0.580 174.223 174.700 0.173 0.000 1.008 246 T CA -0.765 61.453 62.100 0.197 0.000 0.997 246 T CB 1.522 70.485 68.868 0.159 0.000 0.992 246 T HN 0.642 nan 8.240 nan 0.000 0.454 247 E N 2.098 122.419 120.200 0.201 0.000 2.145 247 E HA 0.585 4.935 4.350 -0.000 0.000 0.262 247 E C -0.735 175.961 176.600 0.159 0.000 0.883 247 E CA -0.961 55.541 56.400 0.170 0.000 0.748 247 E CB 1.811 31.620 29.700 0.182 0.000 1.140 247 E HN 0.392 nan 8.360 nan 0.000 0.417 292 L N 1.724 122.992 121.223 0.076 0.000 2.289 292 L HA 0.452 4.792 4.340 -0.000 0.000 0.285 292 L C -0.046 176.866 176.870 0.071 0.000 1.049 292 L CA -0.480 54.415 54.840 0.090 0.000 0.804 292 L CB 1.587 43.705 42.059 0.099 0.000 1.195 292 L HN 0.241 nan 8.230 nan 0.000 0.428 293 Q N 1.698 121.545 119.800 0.078 0.000 2.205 293 Q HA 0.631 4.971 4.340 -0.000 0.000 0.249 293 Q C -1.271 174.770 176.000 0.067 0.000 0.948 293 Q CA -0.672 55.169 55.803 0.063 0.000 0.895 293 Q CB 2.778 31.552 28.738 0.060 0.000 1.249 293 Q HN 0.387 nan 8.270 nan 0.000 0.458 294 V N 2.163 122.114 119.914 0.062 0.000 2.532 294 V HA 0.287 4.407 4.120 -0.000 0.000 0.294 294 V C -0.813 175.331 176.094 0.082 0.000 1.036 294 V CA -0.662 61.690 62.300 0.088 0.000 0.876 294 V CB 1.734 33.615 31.823 0.097 0.000 1.012 294 V HN 0.730 nan 8.190 nan 0.000 0.432 295 E N 2.790 123.031 120.200 0.069 0.000 2.212 295 E HA 0.593 4.943 4.350 -0.000 0.000 0.270 295 E C -1.293 175.281 176.600 -0.045 0.000 0.956 295 E CA -1.046 55.358 56.400 0.006 0.000 0.825 295 E CB 2.880 32.564 29.700 -0.027 0.000 1.167 295 E HN 0.473 nan 8.360 nan 0.000 0.400 296 L N 3.747 124.872 121.223 -0.163 0.000 2.287 296 L HA 0.255 4.595 4.340 -0.000 0.000 0.287 296 L C -0.210 176.493 176.870 -0.278 0.000 1.022 296 L CA 0.218 54.808 54.840 -0.417 0.000 0.814 296 L CB 0.670 42.454 42.059 -0.458 0.000 1.217 296 L HN 0.683 nan 8.230 nan 0.000 0.420 297 L N 2.114 123.181 121.223 -0.260 0.000 2.130 297 L HA 0.279 4.619 4.340 -0.000 0.000 0.200 297 L C 0.466 177.268 176.870 -0.114 0.000 1.075 297 L CA 0.403 55.181 54.840 -0.103 0.000 0.768 297 L CB -0.076 42.011 42.059 0.047 0.000 0.933 297 L HN 0.664 nan 8.230 nan 0.000 0.451 298 S N -1.381 114.193 115.700 -0.210 0.000 2.627 298 S HA 0.518 4.988 4.470 -0.000 0.000 0.283 298 S C -1.024 173.293 174.600 -0.471 0.000 1.127 298 S CA -0.769 57.266 58.200 -0.275 0.000 0.863 298 S CB 2.714 65.884 63.200 -0.049 0.000 1.121 298 S HN 0.066 nan 8.310 nan 0.000 0.479 299 E N 0.863 120.658 120.200 -0.674 0.000 2.308 299 E HA 0.432 4.782 4.350 -0.000 0.000 0.275 299 E C -1.700 174.386 176.600 -0.855 0.000 0.890 299 E CA -0.709 55.343 56.400 -0.580 0.000 0.754 299 E CB 1.542 31.011 29.700 -0.385 0.000 1.207 299 E HN 0.569 nan 8.360 nan 0.000 0.426 300 H N 1.972 120.905 119.070 -0.229 0.000 2.877 300 H HA 0.125 4.681 4.556 -0.000 0.000 0.347 300 H C -0.751 174.535 175.328 -0.070 0.000 1.042 300 H CA -0.511 55.439 56.048 -0.162 0.000 1.276 300 H CB 1.640 31.171 29.762 -0.385 0.000 1.681 300 H HN 0.644 nan 8.280 nan 0.000 0.521 301 D N 1.049 121.507 120.400 0.096 0.000 2.431 301 D HA -0.018 4.622 4.640 -0.000 0.000 0.213 301 D C 0.148 176.514 176.300 0.111 0.000 1.130 301 D CA -0.136 53.913 54.000 0.081 0.000 0.834 301 D CB 0.328 41.148 40.800 0.033 0.000 0.985 301 D HN 0.314 nan 8.370 nan 0.000 0.504 302 D N 1.043 121.524 120.400 0.136 0.000 2.311 302 D HA -0.216 4.424 4.640 -0.000 0.000 0.204 302 D C 1.567 177.853 176.300 -0.024 0.000 1.000 302 D CA 1.190 55.224 54.000 0.058 0.000 0.910 302 D CB -0.172 40.675 40.800 0.078 0.000 0.900 302 D HN 0.428 nan 8.370 nan 0.000 0.463 303 H N 0.100 119.243 119.070 0.121 0.000 2.502 303 H HA 0.066 4.622 4.556 -0.000 0.000 0.283 303 H C 0.312 175.675 175.328 0.058 0.000 1.015 303 H CA 0.636 56.737 56.048 0.089 0.000 1.298 303 H CB 0.052 29.865 29.762 0.085 0.000 1.411 303 H HN 0.089 nan 8.280 nan 0.000 0.556 304 N N 1.046 119.833 118.700 0.145 0.000 2.629 304 N HA -0.155 4.585 4.740 -0.000 0.000 0.278 304 N C 0.514 176.074 175.510 0.085 0.000 1.102 304 N CA 1.400 54.502 53.050 0.087 0.000 0.759 304 N CB -1.007 37.520 38.487 0.066 0.000 0.911 304 N HN 0.737 nan 8.380 nan 0.000 0.553 305 G N -0.177 108.661 108.800 0.064 0.000 2.369 305 G HA2 0.082 4.042 3.960 -0.000 0.000 0.295 305 G HA3 0.082 4.042 3.960 -0.000 0.000 0.295 305 G C -1.388 173.500 174.900 -0.020 0.000 1.298 305 G CA -0.947 44.175 45.100 0.036 0.000 0.940 305 G HN 0.226 nan 8.290 nan 0.000 0.536 306 E N -0.735 119.407 120.200 -0.097 0.000 2.392 306 E HA 0.375 4.725 4.350 -0.000 0.000 0.264 306 E C -0.076 176.314 176.600 -0.351 0.000 1.024 306 E CA -0.368 55.851 56.400 -0.303 0.000 0.903 306 E CB 1.744 31.096 29.700 -0.580 0.000 0.963 306 E HN 0.335 nan 8.360 nan 0.000 0.432 307 V N 3.615 123.311 119.914 -0.364 0.000 2.334 307 V HA 0.025 4.145 4.120 -0.000 0.000 0.267 307 V C 0.057 175.954 176.094 -0.327 0.000 1.040 307 V CA -0.364 61.752 62.300 -0.306 0.000 0.866 307 V CB 0.016 31.723 31.823 -0.193 0.000 1.019 307 V HN 0.810 nan 8.190 nan 0.000 0.468 308 W N 2.419 123.654 121.300 -0.109 0.000 2.481 308 W HA 0.106 4.766 4.660 -0.000 0.000 0.293 308 W C 1.479 177.971 176.519 -0.044 0.000 1.201 308 W CA 0.680 57.990 57.345 -0.060 0.000 1.328 308 W CB 0.301 29.731 29.460 -0.050 0.000 1.112 308 W HN 0.533 nan 8.180 nan 0.000 0.546 309 S N 0.136 115.934 115.700 0.164 0.000 2.500 309 S HA 0.627 5.097 4.470 -0.000 0.000 0.301 309 S C -1.255 173.366 174.600 0.034 0.000 1.092 309 S CA -0.690 57.572 58.200 0.102 0.000 1.030 309 S CB 1.274 64.535 63.200 0.102 0.000 1.031 309 S HN -0.218 nan 8.310 nan 0.000 0.483 310 V N 3.920 123.847 119.914 0.022 0.000 2.525 310 V HA 0.762 4.881 4.120 -0.000 0.000 0.299 310 V C -0.437 175.637 176.094 -0.033 0.000 1.034 310 V CA -0.229 62.042 62.300 -0.047 0.000 0.863 310 V CB 1.826 33.602 31.823 -0.077 0.000 0.999 310 V HN 0.945 nan 8.190 nan 0.000 0.423 311 S N 5.122 120.773 115.700 -0.083 0.000 2.595 311 S HA 0.793 5.263 4.470 -0.000 0.000 0.281 311 S C -1.644 172.907 174.600 -0.081 0.000 1.117 311 S CA -0.499 57.703 58.200 0.004 0.000 0.873 311 S CB 1.542 64.799 63.200 0.095 0.000 1.108 311 S HN 0.558 nan 8.310 nan 0.000 0.477 312 W N 1.557 122.944 121.300 0.145 0.000 2.762 312 W HA 0.515 5.175 4.660 -0.000 0.000 0.355 312 W C 0.797 177.387 176.519 0.118 0.000 1.124 312 W CA -0.739 56.692 57.345 0.143 0.000 1.141 312 W CB 1.050 30.602 29.460 0.153 0.000 1.432 312 W HN 0.798 nan 8.180 nan 0.000 0.586 313 N N 0.300 119.288 118.700 0.480 0.000 2.255 313 N HA 0.037 4.777 4.740 -0.000 0.000 0.253 313 N C 0.919 176.545 175.510 0.193 0.000 1.313 313 N CA -0.239 52.974 53.050 0.272 0.000 0.912 313 N CB 0.521 39.176 38.487 0.280 0.000 1.145 313 N HN 0.513 nan 8.380 nan 0.000 0.511 314 L N -0.829 120.450 121.223 0.093 0.000 2.375 314 L HA 0.188 4.528 4.340 -0.000 0.000 0.215 314 L C 1.577 178.466 176.870 0.033 0.000 1.108 314 L CA 1.219 56.079 54.840 0.032 0.000 0.830 314 L CB -0.610 41.419 42.059 -0.049 0.000 0.959 314 L HN 0.620 nan 8.230 nan 0.000 0.457 315 T N -4.175 110.412 114.554 0.056 0.000 3.069 315 T HA 0.433 4.783 4.350 -0.000 0.000 0.252 315 T C 1.397 176.122 174.700 0.042 0.000 1.053 315 T CA 0.149 62.273 62.100 0.040 0.000 0.964 315 T CB -0.177 68.719 68.868 0.046 0.000 1.005 315 T HN 0.662 nan 8.240 nan 0.000 0.532 316 G N 0.989 109.844 108.800 0.092 0.000 2.221 316 G HA2 -0.285 3.675 3.960 -0.000 0.000 0.265 316 G HA3 -0.285 3.675 3.960 -0.000 0.000 0.265 316 G C 0.601 175.614 174.900 0.188 0.000 1.041 316 G CA 0.582 45.703 45.100 0.036 0.000 0.807 316 G HN 0.509 nan 8.290 nan 0.000 0.502 317 T N -0.479 114.235 114.554 0.266 0.000 3.040 317 T HA 0.399 4.749 4.350 -0.000 0.000 0.252 317 T C 1.064 175.985 174.700 0.367 0.000 1.064 317 T CA 0.913 63.171 62.100 0.264 0.000 1.110 317 T CB 0.271 69.234 68.868 0.159 0.000 0.921 317 T HN 0.454 nan 8.240 nan 0.000 0.480 318 I N 1.451 122.276 120.570 0.426 0.000 2.608 318 I HA 0.536 4.706 4.170 -0.000 0.000 0.295 318 I C -1.466 174.899 176.117 0.413 0.000 1.049 318 I CA -1.280 60.246 61.300 0.378 0.000 1.063 318 I CB 2.556 40.691 38.000 0.224 0.000 1.248 318 I HN -0.031 nan 8.210 nan 0.000 0.424 319 L N 5.401 126.762 121.223 0.230 0.000 2.365 319 L HA 0.676 5.016 4.340 -0.000 0.000 0.273 319 L C -0.297 176.595 176.870 0.037 0.000 1.000 319 L CA 0.078 54.776 54.840 -0.237 0.000 0.819 319 L CB 2.002 43.569 42.059 -0.819 0.000 1.284 319 L HN 0.707 nan 8.230 nan 0.000 0.418 320 S N 2.259 117.930 115.700 -0.049 0.000 2.578 320 S HA 0.963 5.433 4.470 -0.000 0.000 0.301 320 S C -0.612 174.040 174.600 0.087 0.000 1.091 320 S CA -0.087 58.175 58.200 0.104 0.000 1.032 320 S CB 1.575 64.823 63.200 0.080 0.000 1.064 320 S HN 1.030 nan 8.310 nan 0.000 0.508 321 S N 0.502 116.341 115.700 0.232 0.000 2.540 321 S HA 0.877 5.347 4.470 -0.000 0.000 0.275 321 S C -0.761 173.950 174.600 0.186 0.000 1.123 321 S CA -0.748 57.572 58.200 0.201 0.000 0.907 321 S CB 1.246 64.656 63.200 0.350 0.000 1.081 321 S HN 1.719 nan 8.310 nan 0.000 0.476 322 A N 1.299 124.098 122.820 -0.035 0.000 2.475 322 A HA 1.053 5.373 4.320 -0.000 0.000 0.301 322 A C 0.123 177.561 177.584 -0.244 0.000 1.059 322 A CA -0.371 51.619 52.037 -0.078 0.000 0.710 322 A CB 1.444 20.467 19.000 0.038 0.000 1.288 322 A HN 1.878 nan 8.150 nan 0.000 0.408 323 G N -0.637 108.043 108.800 -0.201 0.000 2.731 323 G HA2 0.470 4.430 3.960 -0.000 0.000 0.309 323 G HA3 0.470 4.430 3.960 -0.000 0.000 0.309 323 G C -0.406 174.582 174.900 0.147 0.000 1.273 323 G CA 0.058 45.131 45.100 -0.045 0.000 0.798 323 G HN 0.405 nan 8.290 nan 0.000 0.509 324 D N 0.723 121.238 120.400 0.191 0.000 2.133 324 D HA -0.147 4.493 4.640 -0.000 0.000 0.195 324 D C 1.942 178.321 176.300 0.132 0.000 0.997 324 D CA 1.917 56.027 54.000 0.183 0.000 0.840 324 D CB -0.190 40.705 40.800 0.159 0.000 0.947 324 D HN 0.551 nan 8.370 nan 0.000 0.452 325 D N 0.041 120.532 120.400 0.151 0.000 2.411 325 D HA -0.029 4.611 4.640 -0.000 0.000 0.226 325 D C 1.383 177.750 176.300 0.112 0.000 0.988 325 D CA 1.029 55.110 54.000 0.135 0.000 0.938 325 D CB -0.831 40.071 40.800 0.170 0.000 0.883 325 D HN 0.264 nan 8.370 nan 0.000 0.525 326 G N -0.172 108.692 108.800 0.107 0.000 2.249 326 G HA2 -0.330 3.630 3.960 -0.000 0.000 0.273 326 G HA3 -0.330 3.630 3.960 -0.000 0.000 0.273 326 G C -0.146 174.802 174.900 0.080 0.000 1.036 326 G CA 0.444 45.586 45.100 0.070 0.000 0.824 326 G HN 0.556 nan 8.290 nan 0.000 0.504 327 K N -1.098 119.385 120.400 0.138 0.000 2.426 327 K HA 0.697 5.017 4.320 -0.000 0.000 0.251 327 K C -0.489 176.246 176.600 0.224 0.000 0.941 327 K CA -1.024 55.351 56.287 0.146 0.000 0.808 327 K CB 3.047 35.625 32.500 0.131 0.000 1.265 327 K HN 0.033 nan 8.250 nan 0.000 0.432 328 V N 2.468 122.473 119.914 0.151 0.000 2.459 328 V HA 0.461 4.581 4.120 -0.000 0.000 0.295 328 V C -0.435 175.731 176.094 0.119 0.000 1.029 328 V CA -0.778 61.619 62.300 0.162 0.000 0.874 328 V CB 1.484 33.358 31.823 0.086 0.000 0.985 328 V HN 0.633 nan 8.190 nan 0.000 0.438 329 R N 4.232 124.837 120.500 0.175 0.000 2.599 329 R HA 0.719 5.059 4.340 -0.000 0.000 0.295 329 R C -1.385 174.863 176.300 -0.087 0.000 0.963 329 R CA -0.691 55.377 56.100 -0.052 0.000 0.883 329 R CB 2.064 32.299 30.300 -0.108 0.000 1.171 329 R HN 0.570 nan 8.270 nan 0.000 0.450 330 L N 2.577 123.619 121.223 -0.302 0.000 2.307 330 L HA 0.527 4.867 4.340 -0.000 0.000 0.284 330 L C -1.076 175.569 176.870 -0.376 0.000 1.023 330 L CA -0.635 54.112 54.840 -0.156 0.000 0.810 330 L CB 1.027 43.044 42.059 -0.070 0.000 1.231 330 L HN 0.456 nan 8.230 nan 0.000 0.423 331 W N 2.978 124.303 121.300 0.042 0.000 2.702 331 W HA 0.572 5.232 4.660 -0.000 0.000 0.331 331 W C -0.180 176.482 176.519 0.238 0.000 1.049 331 W CA -0.658 56.759 57.345 0.121 0.000 1.230 331 W CB 1.460 31.007 29.460 0.144 0.000 1.408 331 W HN 0.171 nan 8.180 nan 0.000 0.492 332 K N 1.557 122.162 120.400 0.342 0.000 2.281 332 K HA 0.836 5.156 4.320 -0.000 0.000 0.242 332 K C -0.515 176.008 176.600 -0.127 0.000 0.971 332 K CA -1.063 55.329 56.287 0.175 0.000 0.834 332 K CB 2.239 34.786 32.500 0.078 0.000 1.181 332 K HN 0.560 nan 8.250 nan 0.000 0.435 333 A N 1.335 123.909 122.820 -0.409 0.000 2.310 333 A HA 0.433 4.753 4.320 -0.000 0.000 0.299 333 A C 0.179 177.602 177.584 -0.269 0.000 1.147 333 A CA -0.385 51.168 52.037 -0.808 0.000 0.818 333 A CB 0.186 18.689 19.000 -0.828 0.000 1.096 333 A HN 0.690 nan 8.150 nan 0.000 0.495 334 T N 0.289 114.733 114.554 -0.184 0.000 2.698 334 T HA 0.136 4.486 4.350 -0.000 0.000 0.295 334 T C 0.876 175.607 174.700 0.052 0.000 1.007 334 T CA 0.237 62.330 62.100 -0.012 0.000 0.980 334 T CB 0.113 69.000 68.868 0.032 0.000 1.036 334 T HN 0.549 nan 8.240 nan 0.000 0.526 335 Y N 1.069 121.354 120.300 -0.025 0.000 2.373 335 Y HA -0.046 4.504 4.550 -0.000 0.000 0.293 335 Y C 2.580 178.480 175.900 -0.001 0.000 1.129 335 Y CA 1.291 59.388 58.100 -0.006 0.000 1.226 335 Y CB -0.513 37.948 38.460 0.001 0.000 1.000 335 Y HN 0.659 nan 8.280 nan 0.000 0.549 336 S N -1.180 114.539 115.700 0.031 0.000 2.593 336 S HA 0.050 4.520 4.470 -0.000 0.000 0.217 336 S C 0.929 175.502 174.600 -0.046 0.000 0.966 336 S CA 0.591 58.773 58.200 -0.031 0.000 0.914 336 S CB -0.248 62.968 63.200 0.027 0.000 0.776 336 S HN 0.574 nan 8.310 nan 0.000 0.523 337 N N 0.561 119.234 118.700 -0.045 0.000 2.952 337 N HA -0.148 4.592 4.740 -0.000 0.000 0.245 337 N C -0.343 175.190 175.510 0.038 0.000 1.029 337 N CA 1.203 54.234 53.050 -0.031 0.000 0.870 337 N CB -1.399 37.066 38.487 -0.037 0.000 1.121 337 N HN 0.789 nan 8.380 nan 0.000 0.559 338 E N -0.489 119.734 120.200 0.038 0.000 2.322 338 E HA 0.612 4.962 4.350 -0.000 0.000 0.257 338 E C -0.828 175.861 176.600 0.147 0.000 1.155 338 E CA -0.116 56.376 56.400 0.152 0.000 0.936 338 E CB 0.341 30.115 29.700 0.122 0.000 1.130 338 E HN 0.117 nan 8.360 nan 0.000 0.465 339 F N 0.760 120.840 119.950 0.218 0.000 2.520 339 F HA 0.462 4.989 4.527 -0.000 0.000 0.322 339 F C 0.098 176.090 175.800 0.320 0.000 1.103 339 F CA -0.648 57.514 58.000 0.271 0.000 0.926 339 F CB 1.940 41.091 39.000 0.252 0.000 1.154 339 F HN 0.263 nan 8.300 nan 0.000 0.453 340 K N 2.297 122.928 120.400 0.384 0.000 2.324 340 K HA 0.429 4.749 4.320 -0.000 0.000 0.253 340 K C -1.200 175.448 176.600 0.079 0.000 0.932 340 K CA -0.731 55.700 56.287 0.240 0.000 0.799 340 K CB 1.719 34.275 32.500 0.093 0.000 1.154 340 K HN 0.778 nan 8.250 nan 0.000 0.425 341 C N 7.191 126.291 119.300 -0.333 0.000 2.610 341 C HA 0.158 4.618 4.460 -0.000 0.000 0.382 341 C C 1.527 176.237 174.990 -0.466 0.000 1.287 341 C CA -0.479 57.965 59.018 -0.957 0.000 1.640 341 C CB -1.557 25.410 27.740 -1.288 0.000 2.335 341 C HN 0.962 nan 8.230 nan 0.000 0.577 342 M N 4.950 124.342 119.600 -0.348 0.000 2.618 342 M HA 0.238 4.718 4.480 -0.000 0.000 0.240 342 M C 0.393 176.579 176.300 -0.190 0.000 1.123 342 M CA 0.425 55.611 55.300 -0.191 0.000 1.060 342 M CB -0.257 32.287 32.600 -0.094 0.000 1.535 342 M HN 0.646 nan 8.290 nan 0.000 0.507 343 S N -1.532 114.004 115.700 -0.272 0.000 2.680 343 S HA 0.513 4.983 4.470 -0.000 0.000 0.284 343 S C -1.080 173.383 174.600 -0.229 0.000 1.055 343 S CA -1.185 56.895 58.200 -0.200 0.000 0.849 343 S CB 1.250 64.377 63.200 -0.120 0.000 1.068 343 S HN 0.045 nan 8.310 nan 0.000 0.453 344 V N 2.420 122.240 119.914 -0.157 0.000 2.380 344 V HA 0.471 4.591 4.120 -0.000 0.000 0.286 344 V C -0.430 175.627 176.094 -0.061 0.000 1.015 344 V CA -0.510 61.716 62.300 -0.124 0.000 0.834 344 V CB 1.050 32.797 31.823 -0.127 0.000 1.009 344 V HN 0.852 nan 8.190 nan 0.000 0.428 345 I N 3.619 124.170 120.570 -0.031 0.000 2.499 345 I HA 0.549 4.719 4.170 -0.000 0.000 0.296 345 I C 0.586 176.708 176.117 0.008 0.000 0.992 345 I CA 0.106 61.401 61.300 -0.008 0.000 1.297 345 I CB 1.825 39.826 38.000 0.003 0.000 1.410 345 I HN 0.581 nan 8.210 nan 0.000 0.507 346 T N 3.045 117.602 114.554 0.005 0.000 2.724 346 T HA 0.851 5.201 4.350 -0.000 0.000 0.274 346 T C -0.770 173.934 174.700 0.007 0.000 0.984 346 T CA -0.375 61.732 62.100 0.012 0.000 1.024 346 T CB 1.805 70.676 68.868 0.006 0.000 1.320 346 T HN 0.742 nan 8.240 nan 0.000 0.555 347 A N 0.000 122.824 122.820 0.007 0.000 2.254 347 A HA 0.000 4.320 4.320 -0.000 0.000 0.244 347 A CA 0.000 52.036 52.037 -0.001 0.000 0.836 347 A CB 0.000 18.999 19.000 -0.002 0.000 0.831 347 A HN 0.000 nan 8.150 nan 0.000 0.486