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 2odj_1_B DATA FIRST_RESID 1 DATA SEQUENCE GXFVSDQAEA KGFIEDSSLD LLLRNYYFNR DGKXXXXDRV DWTQGFLTTY DATA SEQUENCE ESGFTQGTVG FGVDAFGYLG LKLDGTXXXX XXXXXXXXXX XXXXXDYSRA DATA SEQUENCE GGAVKVRISK TXLKWGEXQP TAPVFAAGGS RLFPQTATGF QLQSSEFEGL DATA SEQUENCE DLEAGHFTEX XXXXXXXXXX ELYATYAGET AKSADFIGGR YAITDNLSAS DATA SEQUENCE LYGAELEDIY RQYYLNSNYT IPLASDQSLG FDFNIYRTND XGKAKAGDIS DATA SEQUENCE NTTWSLAAAY TLDAHTFTLA YQKVHGDQPF DYIGFGRXXX XXGGDSIFLA DATA SEQUENCE NSVQYSDFNG PGEKSWQARY DLNLASYGVP GLTFXVRYIN GKDIDGTKXS DATA SEQUENCE DNNVGYKNYG YGEDGKHHET NLEAKYVVQS GPAKDLSFRI RQAWHRANAD DATA SEQUENCE QGEGDQNEFR LIVDYPLSIL HHHHHHHH 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 G HA2 0.000 nan 3.960 nan 0.000 0.244 1 G HA3 0.000 3.960 3.960 -0.001 0.000 0.244 1 G C 0.000 174.960 174.900 0.101 0.000 0.946 1 G CA 0.000 45.144 45.100 0.074 0.000 0.502 4 V N 1.244 121.341 119.914 0.305 0.000 2.656 4 V HA 0.484 4.604 4.120 -0.001 0.000 0.307 4 V C -0.173 175.985 176.094 0.107 0.000 1.051 4 V CA -0.678 61.733 62.300 0.184 0.000 0.893 4 V CB 1.766 33.658 31.823 0.115 0.000 0.999 4 V HN 0.119 nan 8.190 nan 0.000 0.426 5 S N 1.550 117.297 115.700 0.078 0.000 2.707 5 S HA 0.341 4.811 4.470 -0.001 0.000 0.276 5 S C -0.394 174.181 174.600 -0.042 0.000 1.179 5 S CA -0.544 57.678 58.200 0.037 0.000 0.992 5 S CB 0.956 64.192 63.200 0.061 0.000 1.030 5 S HN 0.845 nan 8.310 nan 0.000 0.554 6 D N 0.975 121.352 120.400 -0.039 0.000 2.304 6 D HA 0.103 4.743 4.640 -0.001 0.000 0.250 6 D C -0.310 175.931 176.300 -0.099 0.000 1.107 6 D CA -0.196 53.764 54.000 -0.067 0.000 0.885 6 D CB 0.919 41.694 40.800 -0.041 0.000 1.192 6 D HN 0.309 nan 8.370 nan 0.000 0.436 7 Q N 2.588 122.309 119.800 -0.133 0.000 2.664 7 Q HA 0.419 4.759 4.340 -0.001 0.000 0.223 7 Q C -0.540 175.417 176.000 -0.072 0.000 1.298 7 Q CA -0.110 55.603 55.803 -0.150 0.000 0.965 7 Q CB -0.127 28.506 28.738 -0.176 0.000 1.510 7 Q HN 0.429 nan 8.270 nan 0.000 0.567 8 A N 3.140 125.934 122.820 -0.044 0.000 2.509 8 A HA 0.079 4.398 4.320 -0.001 0.000 0.169 8 A C 0.595 178.178 177.584 -0.002 0.000 1.956 8 A CA -0.150 51.876 52.037 -0.017 0.000 1.166 8 A CB 0.146 19.134 19.000 -0.020 0.000 1.180 8 A HN 0.433 nan 8.150 nan 0.000 0.406 9 E N 0.661 120.859 120.200 -0.004 0.000 2.498 9 E HA 0.361 4.711 4.350 -0.001 0.000 0.203 9 E C 0.833 177.454 176.600 0.035 0.000 1.013 9 E CA 0.583 56.993 56.400 0.016 0.000 0.927 9 E CB 0.269 29.979 29.700 0.016 0.000 1.012 9 E HN 0.671 nan 8.360 nan 0.000 0.482 10 A N 2.108 124.951 122.820 0.038 0.000 2.583 10 A HA -0.098 4.221 4.320 -0.001 0.000 0.249 10 A C 0.802 178.442 177.584 0.093 0.000 1.035 10 A CA 0.570 52.664 52.037 0.094 0.000 0.777 10 A CB -0.024 19.044 19.000 0.113 0.000 0.942 10 A HN 0.069 nan 8.150 nan 0.000 0.516 11 K N 2.055 122.515 120.400 0.100 0.000 2.373 11 K HA 0.393 4.713 4.320 -0.001 0.000 0.202 11 K C 0.585 177.236 176.600 0.084 0.000 1.025 11 K CA 0.543 56.875 56.287 0.075 0.000 1.115 11 K CB 0.400 32.933 32.500 0.054 0.000 0.858 11 K HN 1.464 nan 8.250 nan 0.000 0.525 12 G N 1.149 110.022 108.800 0.121 0.000 2.911 12 G HA2 -0.241 3.719 3.960 -0.001 0.000 0.686 12 G HA3 -0.241 3.719 3.960 -0.001 0.000 0.686 12 G C -0.129 174.858 174.900 0.145 0.000 1.136 12 G CA -0.798 44.386 45.100 0.140 0.000 0.764 12 G HN 0.111 nan 8.290 nan 0.000 0.626 13 F N 2.403 122.374 119.950 0.035 0.000 2.091 13 F HA -0.144 4.383 4.527 -0.001 0.000 0.299 13 F C 2.489 178.303 175.800 0.024 0.000 1.103 13 F CA 2.434 60.438 58.000 0.006 0.000 1.228 13 F CB 0.015 39.030 39.000 0.024 0.000 0.984 13 F HN 0.441 nan 8.300 nan 0.000 0.477 14 I N -0.271 120.455 120.570 0.260 0.000 2.133 14 I HA -0.142 4.028 4.170 -0.001 0.000 0.238 14 I C 0.685 176.823 176.117 0.034 0.000 1.074 14 I CA 1.076 62.466 61.300 0.150 0.000 1.342 14 I CB -1.585 36.514 38.000 0.165 0.000 1.053 14 I HN 0.076 nan 8.210 nan 0.000 0.404 15 E N 0.663 120.886 120.200 0.038 0.000 2.134 15 E HA 0.274 4.623 4.350 -0.001 0.000 0.278 15 E C -0.547 176.047 176.600 -0.010 0.000 0.959 15 E CA 0.178 56.584 56.400 0.010 0.000 0.783 15 E CB 0.825 30.538 29.700 0.023 0.000 1.095 15 E HN 0.239 nan 8.360 nan 0.000 0.399 16 D N 1.407 121.781 120.400 -0.044 0.000 4.431 16 D HA -0.104 4.536 4.640 -0.001 0.000 0.097 16 D C -0.918 175.298 176.300 -0.141 0.000 0.397 16 D CA 0.220 54.184 54.000 -0.060 0.000 0.575 16 D CB -0.763 40.014 40.800 -0.038 0.000 1.639 16 D HN 0.299 nan 8.370 nan 0.000 0.033 17 S N 0.484 116.089 115.700 -0.159 0.000 2.516 17 S HA 0.459 4.928 4.470 -0.001 0.000 0.282 17 S C 0.049 174.551 174.600 -0.163 0.000 1.286 17 S CA 0.179 58.231 58.200 -0.248 0.000 1.066 17 S CB 1.415 64.575 63.200 -0.067 0.000 0.884 17 S HN 0.179 nan 8.310 nan 0.000 0.491 18 S N 2.068 117.612 115.700 -0.259 0.000 2.475 18 S HA 0.657 5.127 4.470 -0.001 0.000 0.298 18 S C -0.972 173.584 174.600 -0.073 0.000 1.119 18 S CA -0.632 57.492 58.200 -0.126 0.000 1.085 18 S CB 0.749 63.883 63.200 -0.111 0.000 1.028 18 S HN 0.533 nan 8.310 nan 0.000 0.489 19 L N 4.749 125.990 121.223 0.029 0.000 2.518 19 L HA 0.555 4.895 4.340 -0.001 0.000 0.262 19 L C -1.735 175.164 176.870 0.048 0.000 0.982 19 L CA -0.142 54.761 54.840 0.105 0.000 0.873 19 L CB 1.319 43.464 42.059 0.143 0.000 1.198 19 L HN 0.495 nan 8.230 nan 0.000 0.427 20 D N 4.644 125.071 120.400 0.045 0.000 2.498 20 D HA 0.427 5.067 4.640 -0.001 0.000 0.247 20 D C -1.115 175.211 176.300 0.044 0.000 1.070 20 D CA -0.300 53.714 54.000 0.024 0.000 0.842 20 D CB 3.084 43.889 40.800 0.009 0.000 1.361 20 D HN 0.375 nan 8.370 nan 0.000 0.484 21 L N 3.251 124.489 121.223 0.025 0.000 2.295 21 L HA 0.319 4.659 4.340 -0.001 0.000 0.281 21 L C -1.342 175.547 176.870 0.032 0.000 1.018 21 L CA -0.586 54.289 54.840 0.058 0.000 0.841 21 L CB 1.055 43.153 42.059 0.065 0.000 1.218 21 L HN 0.257 nan 8.230 nan 0.000 0.424 22 L N 6.477 127.734 121.223 0.057 0.000 2.260 22 L HA 0.389 4.728 4.340 -0.001 0.000 0.289 22 L C -0.926 175.937 176.870 -0.011 0.000 1.057 22 L CA -0.305 54.540 54.840 0.008 0.000 0.811 22 L CB 1.025 43.090 42.059 0.010 0.000 1.184 22 L HN 0.659 nan 8.230 nan 0.000 0.429 23 L N 6.121 127.313 121.223 -0.051 0.000 2.290 23 L HA 0.412 4.751 4.340 -0.001 0.000 0.284 23 L C 0.085 176.868 176.870 -0.145 0.000 1.078 23 L CA -0.251 54.511 54.840 -0.128 0.000 0.815 23 L CB 0.992 43.029 42.059 -0.036 0.000 1.162 23 L HN 0.576 nan 8.230 nan 0.000 0.435 24 R N 2.930 123.286 120.500 -0.241 0.000 2.521 24 R HA 0.237 4.576 4.340 -0.001 0.000 0.295 24 R C -0.888 175.309 176.300 -0.172 0.000 1.183 24 R CA -0.394 55.588 56.100 -0.196 0.000 0.957 24 R CB 0.707 30.856 30.300 -0.251 0.000 1.171 24 R HN 0.481 nan 8.270 nan 0.000 0.494 25 N N 3.664 122.323 118.700 -0.067 0.000 2.406 25 N HA 0.046 4.786 4.740 -0.001 0.000 0.251 25 N C -1.587 174.057 175.510 0.224 0.000 1.069 25 N CA -0.001 53.077 53.050 0.046 0.000 0.947 25 N CB 0.603 39.161 38.487 0.119 0.000 1.111 25 N HN 0.502 nan 8.380 nan 0.000 0.497 26 Y N 4.805 125.149 120.300 0.073 0.000 2.385 26 Y HA 0.245 4.795 4.550 -0.001 0.000 0.341 26 Y C -1.142 175.011 175.900 0.421 0.000 0.965 26 Y CA -0.947 57.235 58.100 0.136 0.000 1.180 26 Y CB 0.229 38.669 38.460 -0.033 0.000 1.139 26 Y HN 0.377 nan 8.280 nan 0.000 0.502 27 Y N 8.325 128.604 120.300 -0.036 0.000 2.334 27 Y HA 0.447 4.997 4.550 -0.001 0.000 0.336 27 Y C -2.146 173.614 175.900 -0.232 0.000 0.960 27 Y CA -2.353 55.730 58.100 -0.030 0.000 1.164 27 Y CB 0.502 38.913 38.460 -0.082 0.000 1.155 27 Y HN 0.543 nan 8.280 nan 0.000 0.478 28 F N 7.512 127.239 119.950 -0.371 0.000 2.493 28 F HA 0.549 5.076 4.527 -0.001 0.000 0.329 28 F C -1.269 174.301 175.800 -0.384 0.000 1.126 28 F CA -0.508 57.185 58.000 -0.512 0.000 0.937 28 F CB 1.033 39.824 39.000 -0.349 0.000 1.146 28 F HN 0.548 nan 8.300 nan 0.000 0.442 29 N N 4.801 122.813 118.700 -1.147 0.000 2.430 29 N HA 0.350 5.089 4.740 -0.001 0.000 0.290 29 N C -1.880 173.151 175.510 -0.798 0.000 1.063 29 N CA -0.549 52.071 53.050 -0.716 0.000 0.883 29 N CB 1.924 40.148 38.487 -0.437 0.000 1.465 29 N HN 0.794 nan 8.380 nan 0.000 0.493 30 R N 2.168 122.358 120.500 -0.518 0.000 2.513 30 R HA 0.475 4.815 4.340 -0.001 0.000 0.301 30 R C -1.614 174.600 176.300 -0.142 0.000 0.968 30 R CA -0.453 55.450 56.100 -0.327 0.000 0.872 30 R CB 0.798 31.018 30.300 -0.135 0.000 1.177 30 R HN 0.343 nan 8.270 nan 0.000 0.444 31 D N 2.681 122.999 120.400 -0.135 0.000 2.350 31 D HA 0.409 5.049 4.640 -0.001 0.000 0.245 31 D C -0.091 176.172 176.300 -0.062 0.000 1.036 31 D CA -0.386 53.569 54.000 -0.075 0.000 0.848 31 D CB 2.174 42.934 40.800 -0.066 0.000 1.307 31 D HN 0.697 nan 8.370 nan 0.000 0.469 32 G N 0.677 109.459 108.800 -0.031 0.000 2.945 32 G HA2 0.610 4.569 3.960 -0.001 0.000 0.156 32 G HA3 0.610 4.569 3.960 -0.001 0.000 0.156 32 G C -0.604 174.290 174.900 -0.010 0.000 1.375 32 G CA -0.362 44.725 45.100 -0.022 0.000 1.039 32 G HN 0.507 nan 8.290 nan 0.000 0.586 39 R N -1.339 119.192 120.500 0.051 0.000 4.920 39 R HA 0.591 4.930 4.340 -0.001 0.000 0.241 39 R C -2.573 173.808 176.300 0.136 0.000 0.971 39 R CA -0.749 55.413 56.100 0.104 0.000 1.351 39 R CB -0.089 30.297 30.300 0.142 0.000 1.208 39 R HN 0.431 nan 8.270 nan 0.000 0.653 40 V N 1.871 121.881 119.914 0.160 0.000 2.769 40 V HA 0.764 4.884 4.120 -0.001 0.000 0.312 40 V C -1.028 175.233 176.094 0.277 0.000 1.061 40 V CA -0.458 61.970 62.300 0.214 0.000 0.931 40 V CB 2.108 34.046 31.823 0.193 0.000 1.010 40 V HN 0.901 nan 8.190 nan 0.000 0.433 41 D N 1.836 122.456 120.400 0.366 0.000 2.613 41 D HA 0.328 4.967 4.640 -0.001 0.000 0.230 41 D C -1.894 174.684 176.300 0.463 0.000 1.365 41 D CA -0.166 54.043 54.000 0.349 0.000 0.976 41 D CB 1.099 42.062 40.800 0.272 0.000 1.415 41 D HN 0.481 nan 8.370 nan 0.000 0.589 42 W N 5.025 126.442 121.300 0.194 0.000 2.411 42 W HA 0.616 5.275 4.660 -0.001 0.000 0.317 42 W C -1.298 175.301 176.519 0.134 0.000 1.030 42 W CA -0.820 56.625 57.345 0.167 0.000 1.239 42 W CB 1.332 30.836 29.460 0.073 0.000 1.304 42 W HN 0.307 nan 8.180 nan 0.000 0.437 43 T N 3.917 118.528 114.554 0.096 0.000 2.912 43 T HA 0.427 4.776 4.350 -0.001 0.000 0.299 43 T C -1.373 173.235 174.700 -0.154 0.000 1.052 43 T CA -0.569 61.495 62.100 -0.059 0.000 0.996 43 T CB 1.848 70.773 68.868 0.094 0.000 1.070 43 T HN 0.322 nan 8.240 nan 0.000 0.465 44 Q N 2.804 122.477 119.800 -0.212 0.000 2.431 44 Q HA 0.632 4.971 4.340 -0.001 0.000 0.249 44 Q C 0.017 175.861 176.000 -0.260 0.000 1.025 44 Q CA -0.341 55.297 55.803 -0.275 0.000 0.835 44 Q CB 0.625 29.187 28.738 -0.294 0.000 1.207 44 Q HN 0.982 nan 8.270 nan 0.000 0.490 45 G N 2.333 110.956 108.800 -0.295 0.000 2.451 45 G HA2 0.608 4.568 3.960 -0.001 0.000 0.303 45 G HA3 0.608 4.568 3.960 -0.001 0.000 0.303 45 G C -1.237 173.431 174.900 -0.387 0.000 1.166 45 G CA -0.475 44.589 45.100 -0.060 0.000 0.884 45 G HN 0.506 nan 8.290 nan 0.000 0.514 46 F N 0.483 120.610 119.950 0.294 0.000 2.499 46 F HA 0.359 4.886 4.527 -0.001 0.000 0.333 46 F C -0.226 175.737 175.800 0.272 0.000 1.138 46 F CA -0.945 57.169 58.000 0.189 0.000 0.945 46 F CB 2.148 41.208 39.000 0.100 0.000 1.181 46 F HN -0.046 nan 8.300 nan 0.000 0.435 47 L N 3.792 125.226 121.223 0.352 0.000 2.272 47 L HA 0.343 4.682 4.340 -0.001 0.000 0.284 47 L C -0.015 177.024 176.870 0.282 0.000 1.045 47 L CA 0.056 55.135 54.840 0.398 0.000 0.842 47 L CB 0.818 43.048 42.059 0.286 0.000 1.224 47 L HN 0.580 nan 8.230 nan 0.000 0.430 48 T N 2.019 116.718 114.554 0.243 0.000 2.733 48 T HA 0.303 4.652 4.350 -0.001 0.000 0.294 48 T C 0.357 175.129 174.700 0.120 0.000 0.956 48 T CA 0.047 62.225 62.100 0.129 0.000 0.987 48 T CB 1.036 69.933 68.868 0.047 0.000 0.920 48 T HN 0.547 nan 8.240 nan 0.000 0.470 49 T N 3.905 118.538 114.554 0.131 0.000 2.848 49 T HA 0.592 4.942 4.350 -0.001 0.000 0.285 49 T C -1.700 173.080 174.700 0.134 0.000 0.995 49 T CA -0.634 61.549 62.100 0.137 0.000 0.970 49 T CB 0.708 69.658 68.868 0.137 0.000 0.976 49 T HN 0.527 nan 8.240 nan 0.000 0.441 50 Y N 3.096 123.394 120.300 -0.003 0.000 2.361 50 Y HA 0.628 5.178 4.550 -0.001 0.000 0.337 50 Y C -0.689 175.174 175.900 -0.060 0.000 0.965 50 Y CA -0.843 57.229 58.100 -0.046 0.000 1.091 50 Y CB 1.718 40.133 38.460 -0.074 0.000 1.182 50 Y HN 0.705 nan 8.280 nan 0.000 0.450 51 E N 4.266 123.905 120.200 -0.935 0.000 2.279 51 E HA 0.273 4.622 4.350 -0.001 0.000 0.252 51 E C -0.873 175.066 176.600 -1.102 0.000 0.894 51 E CA -0.655 55.273 56.400 -0.787 0.000 0.785 51 E CB 1.272 30.763 29.700 -0.350 0.000 1.237 51 E HN 0.756 nan 8.360 nan 0.000 0.418 52 S N 1.659 116.635 115.700 -1.206 0.000 2.596 52 S HA 0.393 4.863 4.470 -0.001 0.000 0.260 52 S C 0.849 175.022 174.600 -0.712 0.000 1.336 52 S CA -0.256 57.331 58.200 -1.022 0.000 0.993 52 S CB 1.194 63.624 63.200 -1.283 0.000 0.923 52 S HN 0.447 nan 8.310 nan 0.000 0.567 53 G N -0.446 108.028 108.800 -0.545 0.000 2.531 53 G HA2 0.557 4.517 3.960 -0.001 0.000 0.253 53 G HA3 0.557 4.517 3.960 -0.001 0.000 0.253 53 G C -0.990 173.711 174.900 -0.331 0.000 1.439 53 G CA -0.893 44.029 45.100 -0.296 0.000 1.056 53 G HN 0.590 nan 8.290 nan 0.000 0.555 54 F N -0.812 119.145 119.950 0.012 0.000 2.556 54 F HA 0.463 4.989 4.527 -0.001 0.000 0.327 54 F C 0.860 176.748 175.800 0.147 0.000 1.059 54 F CA -0.561 57.496 58.000 0.095 0.000 0.953 54 F CB 2.350 41.374 39.000 0.040 0.000 1.227 54 F HN 0.463 nan 8.300 nan 0.000 0.478 55 T N -0.238 114.564 114.554 0.414 0.000 2.856 55 T HA 0.333 4.683 4.350 -0.001 0.000 0.292 55 T C -0.455 174.385 174.700 0.233 0.000 0.980 55 T CA -0.977 61.291 62.100 0.279 0.000 1.091 55 T CB 0.770 69.784 68.868 0.244 0.000 0.936 55 T HN 0.508 nan 8.240 nan 0.000 0.503 56 Q N 1.323 121.216 119.800 0.155 0.000 2.352 56 Q HA 0.550 4.890 4.340 -0.001 0.000 0.260 56 Q C 0.632 176.686 176.000 0.091 0.000 0.976 56 Q CA -0.130 55.737 55.803 0.107 0.000 0.881 56 Q CB 0.902 29.687 28.738 0.078 0.000 1.235 56 Q HN 1.151 nan 8.270 nan 0.000 0.419 57 G N 0.121 108.962 108.800 0.068 0.000 2.356 57 G HA2 -0.079 3.881 3.960 -0.001 0.000 0.288 57 G HA3 -0.079 3.881 3.960 -0.001 0.000 0.288 57 G C 0.005 174.929 174.900 0.040 0.000 1.302 57 G CA -0.455 44.679 45.100 0.057 0.000 0.887 57 G HN 0.398 nan 8.290 nan 0.000 0.521 58 T N -0.517 114.060 114.554 0.037 0.000 2.995 58 T HA 0.247 4.597 4.350 -0.001 0.000 0.269 58 T C 0.985 175.698 174.700 0.022 0.000 1.091 58 T CA 1.940 64.053 62.100 0.021 0.000 1.128 58 T CB -0.306 68.573 68.868 0.019 0.000 0.891 58 T HN 1.748 nan 8.240 nan 0.000 0.492 59 V N -0.252 119.698 119.914 0.061 0.000 2.577 59 V HA 0.843 4.963 4.120 -0.001 0.000 0.294 59 V C -0.330 175.863 176.094 0.165 0.000 1.052 59 V CA -0.840 61.503 62.300 0.072 0.000 0.891 59 V CB 1.188 33.065 31.823 0.090 0.000 1.017 59 V HN 0.133 nan 8.190 nan 0.000 0.436 60 G N 4.239 113.118 108.800 0.130 0.000 2.448 60 G HA2 0.633 4.592 3.960 -0.001 0.000 0.285 60 G HA3 0.633 4.592 3.960 -0.001 0.000 0.285 60 G C -1.218 173.986 174.900 0.508 0.000 1.176 60 G CA -0.553 44.745 45.100 0.329 0.000 0.852 60 G HN 0.699 nan 8.290 nan 0.000 0.530 61 F N 0.088 120.254 119.950 0.360 0.000 2.480 61 F HA 0.682 5.208 4.527 -0.001 0.000 0.329 61 F C 0.758 176.672 175.800 0.191 0.000 1.091 61 F CA 0.114 58.271 58.000 0.262 0.000 0.972 61 F CB 2.720 41.787 39.000 0.112 0.000 1.150 61 F HN 0.750 nan 8.300 nan 0.000 0.467 62 G N 1.352 110.238 108.800 0.143 0.000 2.649 62 G HA2 0.635 4.595 3.960 -0.001 0.000 0.290 62 G HA3 0.635 4.595 3.960 -0.001 0.000 0.290 62 G C -2.376 172.559 174.900 0.058 0.000 1.426 62 G CA -0.702 44.345 45.100 -0.088 0.000 0.794 62 G HN 0.514 nan 8.290 nan 0.000 0.483 63 V N 0.588 120.535 119.914 0.054 0.000 2.760 63 V HA 0.550 4.670 4.120 -0.001 0.000 0.309 63 V C -1.445 174.652 176.094 0.004 0.000 1.077 63 V CA -0.856 61.520 62.300 0.127 0.000 0.910 63 V CB 2.225 34.258 31.823 0.350 0.000 1.008 63 V HN 0.719 nan 8.190 nan 0.000 0.424 64 D N 2.487 122.913 120.400 0.043 0.000 2.350 64 D HA 0.897 5.537 4.640 -0.001 0.000 0.245 64 D C -0.363 176.021 176.300 0.140 0.000 1.036 64 D CA 0.026 54.047 54.000 0.034 0.000 0.848 64 D CB 2.255 43.073 40.800 0.030 0.000 1.307 64 D HN 0.938 nan 8.370 nan 0.000 0.469 65 A N 1.067 123.995 122.820 0.180 0.000 2.605 65 A HA 0.682 5.002 4.320 -0.001 0.000 0.294 65 A C -1.649 176.008 177.584 0.122 0.000 1.062 65 A CA -0.865 51.245 52.037 0.120 0.000 0.682 65 A CB 0.927 19.954 19.000 0.044 0.000 1.278 65 A HN 0.422 nan 8.150 nan 0.000 0.410 66 F N -0.587 119.273 119.950 -0.149 0.000 2.629 66 F HA 0.960 5.487 4.527 -0.001 0.000 0.316 66 F C 0.107 175.649 175.800 -0.431 0.000 1.081 66 F CA -1.033 56.788 58.000 -0.298 0.000 0.954 66 F CB 1.695 40.417 39.000 -0.463 0.000 1.337 66 F HN 1.097 nan 8.300 nan 0.000 0.474 67 G N 0.967 109.479 108.800 -0.479 0.000 2.608 67 G HA2 0.500 4.459 3.960 -0.001 0.000 0.285 67 G HA3 0.500 4.459 3.960 -0.001 0.000 0.285 67 G C -2.454 172.274 174.900 -0.287 0.000 1.407 67 G CA -0.724 44.089 45.100 -0.477 0.000 1.276 67 G HN 0.730 nan 8.290 nan 0.000 0.587 68 Y N 1.564 121.757 120.300 -0.179 0.000 2.352 68 Y HA 0.639 5.188 4.550 -0.001 0.000 0.339 68 Y C -0.171 175.463 175.900 -0.444 0.000 0.992 68 Y CA -1.314 56.569 58.100 -0.361 0.000 1.100 68 Y CB 2.698 40.680 38.460 -0.796 0.000 1.192 68 Y HN 0.485 nan 8.280 nan 0.000 0.458 69 L N 3.086 124.309 121.223 -0.000 0.000 2.333 69 L HA 0.825 5.164 4.340 -0.001 0.000 0.280 69 L C -0.303 176.761 176.870 0.325 0.000 1.004 69 L CA -0.271 54.619 54.840 0.082 0.000 0.820 69 L CB 1.578 43.743 42.059 0.176 0.000 1.247 69 L HN 0.696 nan 8.230 nan 0.000 0.416 70 G N 6.124 115.076 108.800 0.253 0.000 2.487 70 G HA2 0.585 4.544 3.960 -0.001 0.000 0.314 70 G HA3 0.585 4.544 3.960 -0.001 0.000 0.314 70 G C -1.303 173.766 174.900 0.282 0.000 1.267 70 G CA -0.512 44.855 45.100 0.444 0.000 0.937 70 G HN 0.573 nan 8.290 nan 0.000 0.481 71 L N 2.755 124.122 121.223 0.240 0.000 2.324 71 L HA 0.361 4.700 4.340 -0.001 0.000 0.274 71 L C 0.106 177.009 176.870 0.055 0.000 1.012 71 L CA -0.831 54.096 54.840 0.145 0.000 0.859 71 L CB 1.542 43.708 42.059 0.178 0.000 1.224 71 L HN 0.406 nan 8.230 nan 0.000 0.429 72 K N 3.819 124.259 120.400 0.067 0.000 2.412 72 K HA 0.145 4.464 4.320 -0.001 0.000 0.284 72 K C 0.693 177.286 176.600 -0.012 0.000 1.046 72 K CA 0.077 56.392 56.287 0.047 0.000 0.999 72 K CB 1.041 33.589 32.500 0.080 0.000 0.941 72 K HN 0.603 nan 8.250 nan 0.000 0.474 73 L N 1.311 122.482 121.223 -0.086 0.000 2.513 73 L HA 0.160 4.499 4.340 -0.001 0.000 0.222 73 L C 0.238 177.168 176.870 0.100 0.000 1.096 73 L CA -0.010 54.739 54.840 -0.151 0.000 0.857 73 L CB -0.007 41.618 42.059 -0.723 0.000 1.026 73 L HN 0.795 nan 8.230 nan 0.000 0.469 74 D N -1.655 118.863 120.400 0.197 0.000 3.072 74 D HA 0.430 5.070 4.640 -0.001 0.000 0.282 74 D C -0.504 175.938 176.300 0.237 0.000 1.110 74 D CA 0.457 54.600 54.000 0.238 0.000 0.723 74 D CB 0.567 41.562 40.800 0.325 0.000 1.350 74 D HN 0.139 nan 8.370 nan 0.000 0.451 75 G N -0.189 108.718 108.800 0.179 0.000 2.592 75 G HA2 0.552 4.511 3.960 -0.001 0.000 0.684 75 G HA3 0.552 4.511 3.960 -0.001 0.000 0.684 75 G C -0.033 174.944 174.900 0.129 0.000 1.291 75 G CA 0.375 45.574 45.100 0.165 0.000 0.891 75 G HN 1.754 nan 8.290 nan 0.000 0.544 97 Y N 1.812 122.148 120.300 0.060 0.000 2.341 97 Y HA 0.530 5.080 4.550 -0.001 0.000 0.337 97 Y C -0.424 175.460 175.900 -0.027 0.000 1.014 97 Y CA -0.355 57.764 58.100 0.031 0.000 1.111 97 Y CB 1.178 39.685 38.460 0.078 0.000 1.194 97 Y HN 0.284 nan 8.280 nan 0.000 0.462 98 S N 7.108 122.466 115.700 -0.570 0.000 2.545 98 S HA 0.411 4.881 4.470 -0.001 0.000 0.259 98 S C -1.593 172.662 174.600 -0.575 0.000 1.092 98 S CA -0.992 56.877 58.200 -0.551 0.000 1.054 98 S CB 1.064 64.121 63.200 -0.237 0.000 1.146 98 S HN 0.914 nan 8.310 nan 0.000 0.447 99 R N 2.165 122.270 120.500 -0.658 0.000 2.828 99 R HA 0.944 5.283 4.340 -0.001 0.000 0.264 99 R C -0.724 175.365 176.300 -0.351 0.000 1.022 99 R CA -0.370 55.518 56.100 -0.353 0.000 1.021 99 R CB 1.861 32.078 30.300 -0.138 0.000 1.163 99 R HN 1.032 nan 8.270 nan 0.000 0.494 100 A N 0.320 122.885 122.820 -0.424 0.000 2.601 100 A HA 0.743 5.063 4.320 -0.001 0.000 0.291 100 A C -1.050 175.879 177.584 -1.091 0.000 1.075 100 A CA -0.109 51.391 52.037 -0.895 0.000 0.671 100 A CB 1.624 20.281 19.000 -0.572 0.000 1.277 100 A HN 0.951 nan 8.150 nan 0.000 0.417 101 G N -1.510 106.341 108.800 -1.581 0.000 2.336 101 G HA2 0.810 4.770 3.960 -0.001 0.000 0.286 101 G HA3 0.810 4.770 3.960 -0.001 0.000 0.286 101 G C -0.168 174.343 174.900 -0.648 0.000 1.269 101 G CA 0.682 45.258 45.100 -0.873 0.000 0.873 101 G HN 2.543 nan 8.290 nan 0.000 0.494 102 G N -1.923 106.822 108.800 -0.092 0.000 2.341 102 G HA2 0.907 4.867 3.960 -0.001 0.000 0.299 102 G HA3 0.907 4.867 3.960 -0.001 0.000 0.299 102 G C -0.893 174.095 174.900 0.147 0.000 1.274 102 G CA 1.044 46.193 45.100 0.083 0.000 0.853 102 G HN 2.356 nan 8.290 nan 0.000 0.493 103 A N -1.828 121.080 122.820 0.146 0.000 2.581 103 A HA 0.812 5.132 4.320 -0.001 0.000 0.290 103 A C -1.692 175.983 177.584 0.151 0.000 1.119 103 A CA -0.370 51.770 52.037 0.172 0.000 0.670 103 A CB 1.343 20.451 19.000 0.180 0.000 1.280 103 A HN 1.669 nan 8.150 nan 0.000 0.425 104 V N 2.030 122.048 119.914 0.172 0.000 2.398 104 V HA 0.480 4.599 4.120 -0.001 0.000 0.286 104 V C -0.195 175.962 176.094 0.106 0.000 1.026 104 V CA -0.431 61.943 62.300 0.123 0.000 0.868 104 V CB 1.448 33.323 31.823 0.087 0.000 0.982 104 V HN 0.889 nan 8.190 nan 0.000 0.443 105 K N 4.335 124.768 120.400 0.055 0.000 2.221 105 K HA 0.857 5.177 4.320 -0.001 0.000 0.258 105 K C -1.633 175.000 176.600 0.055 0.000 0.944 105 K CA -0.725 55.617 56.287 0.091 0.000 0.823 105 K CB 2.347 34.927 32.500 0.133 0.000 1.113 105 K HN 0.309 nan 8.250 nan 0.000 0.431 106 V N 2.998 122.931 119.914 0.032 0.000 2.588 106 V HA 0.499 4.619 4.120 -0.001 0.000 0.304 106 V C -0.655 175.428 176.094 -0.018 0.000 1.042 106 V CA -0.836 61.396 62.300 -0.113 0.000 0.877 106 V CB 1.702 33.349 31.823 -0.293 0.000 0.996 106 V HN 0.874 nan 8.190 nan 0.000 0.425 107 R N 4.508 124.957 120.500 -0.085 0.000 2.628 107 R HA 0.777 5.117 4.340 -0.001 0.000 0.288 107 R C -1.856 174.345 176.300 -0.164 0.000 0.980 107 R CA -0.601 55.370 56.100 -0.215 0.000 0.891 107 R CB 1.825 31.767 30.300 -0.595 0.000 1.188 107 R HN 0.727 nan 8.270 nan 0.000 0.450 108 I N 3.039 123.536 120.570 -0.122 0.000 2.498 108 I HA 0.231 4.400 4.170 -0.001 0.000 0.290 108 I C 0.740 176.797 176.117 -0.100 0.000 1.032 108 I CA -0.543 60.705 61.300 -0.086 0.000 1.073 108 I CB 1.848 39.818 38.000 -0.050 0.000 1.251 108 I HN 1.007 nan 8.210 nan 0.000 0.426 109 S N 4.324 119.966 115.700 -0.097 0.000 4.110 109 S HA -0.298 4.172 4.470 -0.001 0.000 0.573 109 S C 0.929 175.460 174.600 -0.114 0.000 1.936 109 S CA 1.882 60.023 58.200 -0.098 0.000 4.227 109 S CB -0.372 62.770 63.200 -0.095 0.000 0.327 109 S HN 0.814 nan 8.310 nan 0.000 0.532 110 K N 1.358 121.694 120.400 -0.107 0.000 2.440 110 K HA 0.287 4.607 4.320 -0.001 0.000 0.206 110 K C 0.104 176.669 176.600 -0.058 0.000 1.025 110 K CA 0.066 56.300 56.287 -0.088 0.000 1.135 110 K CB 0.829 33.278 32.500 -0.084 0.000 0.856 110 K HN 0.416 nan 8.250 nan 0.000 0.502 114 K N 1.483 121.993 120.400 0.182 0.000 2.270 114 K HA 0.546 4.866 4.320 -0.001 0.000 0.255 114 K C -1.738 175.020 176.600 0.264 0.000 0.936 114 K CA -0.543 55.866 56.287 0.204 0.000 0.809 114 K CB 2.798 35.402 32.500 0.173 0.000 1.131 114 K HN 0.676 nan 8.250 nan 0.000 0.427 115 W N 1.841 123.178 121.300 0.061 0.000 2.715 115 W HA 0.444 5.103 4.660 -0.001 0.000 0.331 115 W C 0.171 176.673 176.519 -0.029 0.000 1.031 115 W CA 0.217 57.559 57.345 -0.006 0.000 1.237 115 W CB 1.282 30.754 29.460 0.019 0.000 1.378 115 W HN 0.877 nan 8.180 nan 0.000 0.454 116 G N 3.214 112.046 108.800 0.053 0.000 2.178 116 G HA2 -0.091 3.868 3.960 -0.001 0.000 0.147 116 G HA3 -0.091 3.868 3.960 -0.001 0.000 0.147 116 G C -0.680 174.238 174.900 0.030 0.000 1.245 116 G CA -0.682 44.513 45.100 0.158 0.000 1.275 116 G HN 0.463 nan 8.290 nan 0.000 0.491 120 P HA 0.494 nan 4.420 nan 0.000 0.279 120 P C -0.886 176.423 177.300 0.016 0.000 1.276 120 P CA -0.110 62.912 63.100 -0.131 0.000 0.801 120 P CB 1.612 33.099 31.700 -0.354 0.000 1.127 121 T N -4.524 110.110 114.554 0.133 0.000 2.957 121 T HA 0.631 4.981 4.350 -0.001 0.000 0.336 121 T C -0.398 174.205 174.700 -0.162 0.000 1.462 121 T CA 0.026 62.151 62.100 0.041 0.000 1.073 121 T CB 1.043 69.889 68.868 -0.036 0.000 1.319 121 T HN 0.507 nan 8.240 nan 0.000 0.485 122 A N 2.315 124.880 122.820 -0.426 0.000 1.609 122 A HA 0.610 4.930 4.320 -0.001 0.000 0.215 122 A C -1.780 174.945 177.584 -1.432 0.000 1.796 122 A CA 0.150 51.657 52.037 -0.885 0.000 1.303 122 A CB -0.815 17.522 19.000 -1.105 0.000 1.240 122 A HN 0.622 nan 8.150 nan 0.000 0.429 123 P HA -0.047 nan 4.420 nan 0.000 0.200 123 P C 1.273 178.259 177.300 -0.524 0.000 1.007 123 P CA 2.374 64.956 63.100 -0.863 0.000 0.916 123 P CB 0.063 31.228 31.700 -0.890 0.000 0.696 124 V N -3.752 115.936 119.914 -0.377 0.000 1.282 124 V HA -0.292 3.827 4.120 -0.001 0.000 0.028 124 V C 0.542 176.531 176.094 -0.174 0.000 1.758 124 V CA 1.684 63.820 62.300 -0.274 0.000 2.654 124 V CB -1.793 29.676 31.823 -0.590 0.000 1.549 124 V HN 0.102 nan 8.190 nan 0.000 0.905 125 F N -0.850 119.156 119.950 0.093 0.000 2.508 125 F HA 0.742 5.269 4.527 -0.001 0.000 0.325 125 F C 0.567 176.499 175.800 0.220 0.000 1.090 125 F CA -0.624 57.482 58.000 0.176 0.000 0.945 125 F CB 1.345 40.497 39.000 0.255 0.000 1.156 125 F HN 0.040 nan 8.300 nan 0.000 0.463 126 A N 2.118 125.217 122.820 0.464 0.000 2.547 126 A HA 0.167 4.487 4.320 -0.001 0.000 0.269 126 A C 1.418 179.121 177.584 0.198 0.000 1.041 126 A CA 0.577 52.817 52.037 0.338 0.000 0.855 126 A CB -0.638 18.572 19.000 0.350 0.000 0.934 126 A HN 1.118 nan 8.150 nan 0.000 0.521 127 A N 3.835 126.663 122.820 0.013 0.000 2.054 127 A HA 0.173 4.493 4.320 -0.001 0.000 0.223 127 A C 2.264 179.829 177.584 -0.031 0.000 1.169 127 A CA 2.136 54.114 52.037 -0.098 0.000 0.655 127 A CB -1.431 17.076 19.000 -0.821 0.000 0.812 127 A HN 2.809 nan 8.150 nan 0.000 0.462 128 G N -1.679 107.115 108.800 -0.009 0.000 2.522 128 G HA2 0.142 4.101 3.960 -0.001 0.000 0.436 128 G HA3 0.142 4.101 3.960 -0.001 0.000 0.436 128 G C 1.376 176.247 174.900 -0.048 0.000 1.353 128 G CA 1.059 46.155 45.100 -0.007 0.000 0.917 128 G HN 2.242 nan 8.290 nan 0.000 0.527 129 G N -2.731 106.032 108.800 -0.062 0.000 2.256 129 G HA2 0.151 4.111 3.960 -0.001 0.000 0.272 129 G HA3 0.151 4.111 3.960 -0.001 0.000 0.272 129 G C 0.826 175.682 174.900 -0.073 0.000 1.076 129 G CA 1.545 46.600 45.100 -0.075 0.000 0.882 129 G HN 2.481 nan 8.290 nan 0.000 0.497 130 S N -2.449 113.207 115.700 -0.074 0.000 2.800 130 S HA 0.339 4.809 4.470 -0.001 0.000 0.266 130 S C 1.011 175.590 174.600 -0.035 0.000 1.029 130 S CA 0.200 58.377 58.200 -0.038 0.000 1.302 130 S CB 0.632 63.818 63.200 -0.024 0.000 1.212 130 S HN 0.620 nan 8.310 nan 0.000 0.683 131 R N 0.563 120.987 120.500 -0.126 0.000 2.983 131 R HA 0.408 4.748 4.340 -0.001 0.000 0.241 131 R C 1.178 177.130 176.300 -0.581 0.000 1.202 131 R CA 0.119 56.072 56.100 -0.246 0.000 1.080 131 R CB 0.053 30.231 30.300 -0.204 0.000 1.019 131 R HN 0.200 nan 8.270 nan 0.000 0.527 132 L N -0.675 120.080 121.223 -0.780 0.000 2.435 132 L HA 0.323 4.662 4.340 -0.001 0.000 0.195 132 L C -0.306 176.010 176.870 -0.924 0.000 1.072 132 L CA 0.617 54.746 54.840 -1.186 0.000 0.833 132 L CB 0.555 41.829 42.059 -1.308 0.000 1.081 132 L HN 0.308 nan 8.230 nan 0.000 0.485 133 F N 0.510 120.209 119.950 -0.419 0.000 2.520 133 F HA 0.488 5.014 4.527 -0.001 0.000 0.322 133 F C -1.976 173.543 175.800 -0.469 0.000 1.103 133 F CA -2.278 55.390 58.000 -0.554 0.000 0.926 133 F CB 0.808 39.440 39.000 -0.614 0.000 1.154 133 F HN -0.094 nan 8.300 nan 0.000 0.453 134 P HA -0.042 nan 4.420 nan 0.000 0.276 134 P C -1.323 175.871 177.300 -0.177 0.000 1.264 134 P CA -0.283 62.688 63.100 -0.214 0.000 0.815 134 P CB 0.330 31.919 31.700 -0.184 0.000 1.121 135 Q N -0.559 119.122 119.800 -0.197 0.000 2.333 135 Q HA 0.498 4.837 4.340 -0.001 0.000 0.267 135 Q C -1.165 174.565 176.000 -0.451 0.000 1.012 135 Q CA -0.740 54.928 55.803 -0.224 0.000 0.824 135 Q CB 1.366 30.020 28.738 -0.139 0.000 1.290 135 Q HN 0.455 nan 8.270 nan 0.000 0.449 136 T N 0.004 114.304 114.554 -0.423 0.000 2.859 136 T HA 0.844 5.194 4.350 -0.001 0.000 0.281 136 T C -0.300 174.015 174.700 -0.642 0.000 1.005 136 T CA -0.321 61.452 62.100 -0.545 0.000 1.025 136 T CB 1.644 70.251 68.868 -0.435 0.000 0.977 136 T HN 0.771 nan 8.240 nan 0.000 0.458 137 A N 1.974 124.331 122.820 -0.773 0.000 2.344 137 A HA 0.889 5.208 4.320 -0.001 0.000 0.307 137 A C -0.148 177.197 177.584 -0.399 0.000 1.151 137 A CA -0.973 50.603 52.037 -0.769 0.000 0.842 137 A CB 1.368 19.460 19.000 -1.513 0.000 1.350 137 A HN 0.895 nan 8.150 nan 0.000 0.459 138 T N -0.260 114.174 114.554 -0.199 0.000 2.879 138 T HA 0.728 5.078 4.350 -0.001 0.000 0.290 138 T C 0.135 174.894 174.700 0.100 0.000 0.993 138 T CA 0.292 62.365 62.100 -0.045 0.000 0.975 138 T CB 1.386 70.223 68.868 -0.052 0.000 0.981 138 T HN 2.098 nan 8.240 nan 0.000 0.439 139 G N 2.221 110.942 108.800 -0.131 0.000 2.347 139 G HA2 0.315 4.275 3.960 -0.001 0.000 0.224 139 G HA3 0.315 4.275 3.960 -0.001 0.000 0.224 139 G C -1.765 172.670 174.900 -0.775 0.000 1.318 139 G CA -0.879 43.900 45.100 -0.535 0.000 1.016 139 G HN 0.511 nan 8.290 nan 0.000 0.469 140 F N 0.296 119.973 119.950 -0.455 0.000 2.461 140 F HA 0.844 5.370 4.527 -0.001 0.000 0.332 140 F C 0.557 176.177 175.800 -0.299 0.000 1.073 140 F CA -0.421 57.362 58.000 -0.362 0.000 1.017 140 F CB 1.983 40.774 39.000 -0.348 0.000 1.301 140 F HN 0.555 nan 8.300 nan 0.000 0.492 141 Q N 1.855 121.705 119.800 0.083 0.000 2.597 141 Q HA 0.384 4.723 4.340 -0.001 0.000 0.227 141 Q C -2.431 173.619 176.000 0.083 0.000 0.803 141 Q CA -0.362 55.472 55.803 0.051 0.000 1.030 141 Q CB 1.193 30.048 28.738 0.196 0.000 1.559 141 Q HN 0.669 nan 8.270 nan 0.000 0.481 142 L N 2.810 124.049 121.223 0.027 0.000 2.289 142 L HA 0.619 4.959 4.340 -0.001 0.000 0.285 142 L C -1.041 175.892 176.870 0.105 0.000 1.049 142 L CA 0.446 55.316 54.840 0.050 0.000 0.804 142 L CB 1.573 43.630 42.059 -0.003 0.000 1.195 142 L HN 0.765 nan 8.230 nan 0.000 0.428 143 Q N 2.447 122.330 119.800 0.138 0.000 2.423 143 Q HA 0.687 5.027 4.340 -0.001 0.000 0.278 143 Q C -1.514 174.609 176.000 0.205 0.000 1.097 143 Q CA -0.806 55.139 55.803 0.236 0.000 0.809 143 Q CB 2.418 31.292 28.738 0.228 0.000 1.391 143 Q HN 0.668 nan 8.270 nan 0.000 0.428 144 S N -0.259 115.592 115.700 0.253 0.000 2.536 144 S HA 0.522 4.992 4.470 -0.001 0.000 0.271 144 S C -1.060 173.593 174.600 0.088 0.000 1.134 144 S CA -0.354 57.920 58.200 0.123 0.000 0.897 144 S CB 1.429 64.668 63.200 0.066 0.000 1.094 144 S HN 0.486 nan 8.310 nan 0.000 0.473 145 S N 2.673 118.385 115.700 0.021 0.000 3.073 145 S HA 0.154 4.624 4.470 -0.001 0.000 0.252 145 S C 0.922 175.475 174.600 -0.079 0.000 0.953 145 S CA -0.519 57.672 58.200 -0.015 0.000 1.105 145 S CB 0.410 63.624 63.200 0.024 0.000 1.070 145 S HN 0.670 nan 8.310 nan 0.000 0.574 146 E N 1.465 121.554 120.200 -0.186 0.000 2.021 146 E HA -0.088 4.262 4.350 -0.001 0.000 0.200 146 E C -0.069 176.289 176.600 -0.403 0.000 1.015 146 E CA 1.283 57.443 56.400 -0.399 0.000 0.824 146 E CB -0.214 29.048 29.700 -0.730 0.000 0.762 146 E HN 0.510 nan 8.360 nan 0.000 0.454 147 F N 1.603 121.540 119.950 -0.021 0.000 2.427 147 F HA 0.162 4.688 4.527 -0.001 0.000 0.352 147 F C 1.082 176.884 175.800 0.002 0.000 1.100 147 F CA -0.355 57.636 58.000 -0.017 0.000 1.191 147 F CB 0.282 39.256 39.000 -0.043 0.000 1.128 147 F HN -0.191 nan 8.300 nan 0.000 0.533 148 E N 1.654 121.965 120.200 0.185 0.000 2.406 148 E HA 0.311 4.660 4.350 -0.001 0.000 0.258 148 E C 0.933 177.639 176.600 0.176 0.000 1.043 148 E CA 0.962 57.440 56.400 0.131 0.000 0.929 148 E CB 0.187 29.948 29.700 0.102 0.000 0.969 148 E HN 0.947 nan 8.360 nan 0.000 0.462 149 G N 3.187 112.080 108.800 0.154 0.000 2.436 149 G HA2 -0.228 3.732 3.960 -0.001 0.000 0.204 149 G HA3 -0.228 3.732 3.960 -0.001 0.000 0.204 149 G C -0.512 174.560 174.900 0.287 0.000 1.026 149 G CA -0.037 45.197 45.100 0.224 0.000 0.658 149 G HN 0.456 nan 8.290 nan 0.000 0.499 150 L N -0.069 121.283 121.223 0.216 0.000 2.334 150 L HA 0.959 5.299 4.340 -0.001 0.000 0.276 150 L C -1.431 175.425 176.870 -0.023 0.000 1.014 150 L CA -1.770 53.140 54.840 0.116 0.000 0.815 150 L CB 1.578 43.631 42.059 -0.010 0.000 1.268 150 L HN 0.007 nan 8.230 nan 0.000 0.428 151 D N 3.354 123.654 120.400 -0.166 0.000 2.469 151 D HA 0.616 5.256 4.640 -0.001 0.000 0.251 151 D C -0.540 175.626 176.300 -0.225 0.000 1.173 151 D CA -0.089 53.652 54.000 -0.432 0.000 0.882 151 D CB 1.611 41.641 40.800 -1.283 0.000 1.129 151 D HN 0.513 nan 8.370 nan 0.000 0.549 152 L N 1.542 122.768 121.223 0.004 0.000 2.399 152 L HA 0.572 4.912 4.340 -0.001 0.000 0.265 152 L C 0.232 177.290 176.870 0.314 0.000 1.089 152 L CA -0.461 54.441 54.840 0.104 0.000 0.802 152 L CB 1.307 43.403 42.059 0.062 0.000 1.180 152 L HN 0.368 nan 8.230 nan 0.000 0.454 153 E N 1.197 121.555 120.200 0.264 0.000 2.311 153 E HA 0.640 4.990 4.350 -0.001 0.000 0.281 153 E C -1.904 174.836 176.600 0.233 0.000 0.905 153 E CA -0.567 56.056 56.400 0.373 0.000 0.778 153 E CB 2.247 32.324 29.700 0.628 0.000 1.240 153 E HN 0.649 nan 8.360 nan 0.000 0.410 154 A N 2.577 125.412 122.820 0.025 0.000 2.422 154 A HA 0.901 5.221 4.320 -0.001 0.000 0.302 154 A C -0.642 176.563 177.584 -0.631 0.000 1.041 154 A CA -0.056 51.792 52.037 -0.315 0.000 0.708 154 A CB 1.926 20.817 19.000 -0.181 0.000 1.257 154 A HN 0.567 nan 8.150 nan 0.000 0.414 155 G N -0.165 107.851 108.800 -1.307 0.000 2.692 155 G HA2 0.613 4.573 3.960 -0.001 0.000 0.291 155 G HA3 0.613 4.573 3.960 -0.001 0.000 0.291 155 G C -1.636 172.819 174.900 -0.741 0.000 1.423 155 G CA -0.436 44.024 45.100 -1.066 0.000 0.843 155 G HN 1.173 nan 8.290 nan 0.000 0.486 156 H N -0.423 118.219 119.070 -0.713 0.000 2.877 156 H HA 0.673 5.228 4.556 -0.001 0.000 0.347 156 H C -1.662 173.353 175.328 -0.522 0.000 1.042 156 H CA -0.797 55.017 56.048 -0.389 0.000 1.276 156 H CB 1.466 31.183 29.762 -0.075 0.000 1.681 156 H HN 0.267 nan 8.280 nan 0.000 0.521 157 F N 2.277 122.460 119.950 0.387 0.000 2.551 157 F HA 0.401 4.928 4.527 -0.001 0.000 0.316 157 F C 0.316 176.245 175.800 0.215 0.000 1.089 157 F CA -0.653 57.486 58.000 0.231 0.000 0.915 157 F CB 2.409 41.486 39.000 0.128 0.000 1.186 157 F HN 0.403 nan 8.300 nan 0.000 0.456 158 T N 1.722 116.466 114.554 0.318 0.000 2.932 158 T HA 0.377 4.727 4.350 -0.001 0.000 0.289 158 T C -0.169 174.603 174.700 0.121 0.000 1.039 158 T CA -0.703 61.515 62.100 0.196 0.000 1.024 158 T CB 0.817 69.775 68.868 0.150 0.000 1.090 158 T HN 0.706 nan 8.240 nan 0.000 0.496 172 L N 3.898 125.112 121.223 -0.016 0.000 2.341 172 L HA 0.684 5.023 4.340 -0.001 0.000 0.278 172 L C -0.884 175.901 176.870 -0.140 0.000 1.005 172 L CA -0.919 53.776 54.840 -0.242 0.000 0.818 172 L CB 0.700 42.666 42.059 -0.155 0.000 1.259 172 L HN 0.571 nan 8.230 nan 0.000 0.418 173 Y N 1.201 121.356 120.300 -0.241 0.000 2.705 173 Y HA 0.757 5.307 4.550 -0.001 0.000 0.332 173 Y C -0.700 175.079 175.900 -0.201 0.000 1.221 173 Y CA -1.573 56.406 58.100 -0.201 0.000 1.059 173 Y CB 1.419 39.767 38.460 -0.185 0.000 1.298 173 Y HN 0.420 nan 8.280 nan 0.000 0.459 174 A N 1.212 124.087 122.820 0.091 0.000 2.478 174 A HA 0.430 4.749 4.320 -0.001 0.000 0.327 174 A C 0.818 178.451 177.584 0.081 0.000 1.431 174 A CA 0.018 52.100 52.037 0.075 0.000 1.014 174 A CB -0.625 18.439 19.000 0.106 0.000 1.143 174 A HN 0.879 nan 8.150 nan 0.000 0.532 175 T N 1.372 115.918 114.554 -0.014 0.000 2.668 175 T HA -0.297 4.052 4.350 -0.001 0.000 0.265 175 T C 1.251 175.731 174.700 -0.367 0.000 1.041 175 T CA 2.871 64.848 62.100 -0.206 0.000 1.160 175 T CB -0.489 67.949 68.868 -0.716 0.000 0.857 175 T HN 0.753 nan 8.240 nan 0.000 0.455 176 Y N 0.185 120.467 120.300 -0.031 0.000 2.436 176 Y HA 0.423 4.973 4.550 -0.001 0.000 0.288 176 Y C 2.520 178.459 175.900 0.065 0.000 1.112 176 Y CA 0.187 58.378 58.100 0.151 0.000 1.220 176 Y CB -0.408 38.226 38.460 0.290 0.000 1.073 176 Y HN 0.195 nan 8.280 nan 0.000 0.552 177 A N -0.139 122.647 122.820 -0.056 0.000 1.930 177 A HA 0.171 4.490 4.320 -0.001 0.000 0.217 177 A C 2.170 179.549 177.584 -0.342 0.000 1.175 177 A CA 1.526 53.170 52.037 -0.655 0.000 0.627 177 A CB -1.202 17.473 19.000 -0.542 0.000 0.815 177 A HN 0.652 nan 8.150 nan 0.000 0.443 178 G N -1.402 107.271 108.800 -0.211 0.000 2.141 178 G HA2 -0.207 3.753 3.960 -0.001 0.000 0.242 178 G HA3 -0.207 3.753 3.960 -0.001 0.000 0.242 178 G C -0.065 174.722 174.900 -0.189 0.000 0.982 178 G CA 0.522 45.480 45.100 -0.235 0.000 0.662 178 G HN 0.607 nan 8.290 nan 0.000 0.527 179 E N 0.670 120.791 120.200 -0.130 0.000 2.216 179 E HA 0.659 5.009 4.350 -0.001 0.000 0.279 179 E C 0.470 177.061 176.600 -0.015 0.000 0.997 179 E CA -0.037 56.313 56.400 -0.083 0.000 0.817 179 E CB 0.860 30.511 29.700 -0.081 0.000 1.096 179 E HN 0.110 nan 8.360 nan 0.000 0.393 180 T N 1.748 116.292 114.554 -0.017 0.000 2.909 180 T HA 0.704 5.054 4.350 -0.001 0.000 0.286 180 T C -0.806 173.886 174.700 -0.013 0.000 1.002 180 T CA -0.386 61.726 62.100 0.020 0.000 1.074 180 T CB 1.098 69.971 68.868 0.009 0.000 0.984 180 T HN 0.475 nan 8.240 nan 0.000 0.495 181 A N 2.091 124.898 122.820 -0.023 0.000 2.398 181 A HA 0.524 4.844 4.320 -0.001 0.000 0.301 181 A C 0.676 178.247 177.584 -0.022 0.000 1.041 181 A CA -0.925 51.086 52.037 -0.044 0.000 0.711 181 A CB 1.050 19.993 19.000 -0.094 0.000 1.240 181 A HN 0.881 nan 8.150 nan 0.000 0.420 182 K N 0.486 120.882 120.400 -0.007 0.000 2.505 182 K HA 0.268 4.588 4.320 -0.001 0.000 0.192 182 K C 0.224 176.842 176.600 0.029 0.000 1.025 182 K CA 0.708 57.005 56.287 0.017 0.000 1.086 182 K CB 0.122 32.636 32.500 0.024 0.000 0.840 182 K HN 0.452 nan 8.250 nan 0.000 0.514 183 S N -0.317 115.383 115.700 0.001 0.000 2.556 183 S HA 0.559 5.029 4.470 -0.001 0.000 0.280 183 S C -2.125 172.453 174.600 -0.036 0.000 1.141 183 S CA -0.558 57.633 58.200 -0.014 0.000 0.883 183 S CB 1.691 64.848 63.200 -0.072 0.000 1.103 183 S HN 0.366 nan 8.310 nan 0.000 0.453 184 A N 3.340 126.172 122.820 0.021 0.000 2.375 184 A HA 0.751 5.071 4.320 -0.001 0.000 0.295 184 A C -1.692 175.981 177.584 0.149 0.000 1.066 184 A CA -0.621 51.493 52.037 0.128 0.000 0.722 184 A CB 1.132 20.311 19.000 0.297 0.000 1.206 184 A HN 0.673 nan 8.150 nan 0.000 0.435 185 D N 1.290 121.740 120.400 0.083 0.000 2.457 185 D HA 0.768 5.407 4.640 -0.001 0.000 0.240 185 D C -0.817 175.590 176.300 0.178 0.000 1.041 185 D CA 0.224 54.229 54.000 0.009 0.000 0.861 185 D CB 2.097 42.814 40.800 -0.139 0.000 1.394 185 D HN 0.496 nan 8.370 nan 0.000 0.473 186 F N -0.197 119.795 119.950 0.069 0.000 2.654 186 F HA 0.730 5.256 4.527 -0.001 0.000 0.308 186 F C -1.743 174.084 175.800 0.046 0.000 1.108 186 F CA -1.009 57.028 58.000 0.062 0.000 0.957 186 F CB 1.221 40.270 39.000 0.083 0.000 1.309 186 F HN 0.318 nan 8.300 nan 0.000 0.446 187 I N 0.536 121.272 120.570 0.276 0.000 3.343 187 I HA 0.933 5.102 4.170 -0.001 0.000 0.315 187 I C -0.103 176.011 176.117 -0.004 0.000 1.153 187 I CA -0.323 61.030 61.300 0.088 0.000 0.952 187 I CB 2.245 40.236 38.000 -0.014 0.000 1.287 187 I HN 1.354 nan 8.210 nan 0.000 0.472 188 G N 0.968 109.628 108.800 -0.232 0.000 2.353 188 G HA2 0.448 4.407 3.960 -0.001 0.000 0.615 188 G HA3 0.448 4.407 3.960 -0.001 0.000 0.615 188 G C -0.777 173.669 174.900 -0.757 0.000 1.280 188 G CA -0.217 44.490 45.100 -0.656 0.000 1.000 188 G HN 1.480 nan 8.290 nan 0.000 0.516 189 G N -1.245 107.095 108.800 -0.767 0.000 2.428 189 G HA2 0.807 4.767 3.960 -0.001 0.000 0.304 189 G HA3 0.807 4.767 3.960 -0.001 0.000 0.304 189 G C -1.107 173.857 174.900 0.107 0.000 1.303 189 G CA 0.352 45.337 45.100 -0.191 0.000 0.825 189 G HN 1.252 nan 8.290 nan 0.000 0.484 190 R N -1.184 119.389 120.500 0.121 0.000 2.807 190 R HA 0.738 5.077 4.340 -0.001 0.000 0.276 190 R C -1.923 174.474 176.300 0.163 0.000 0.979 190 R CA -0.960 55.236 56.100 0.160 0.000 0.928 190 R CB 2.091 32.477 30.300 0.143 0.000 1.191 190 R HN 0.748 nan 8.270 nan 0.000 0.471 191 Y N 1.406 121.718 120.300 0.019 0.000 2.457 191 Y HA 0.610 5.159 4.550 -0.001 0.000 0.343 191 Y C -1.338 174.573 175.900 0.019 0.000 0.994 191 Y CA -1.057 57.046 58.100 0.005 0.000 1.031 191 Y CB 2.391 40.852 38.460 0.001 0.000 1.246 191 Y HN 0.807 nan 8.280 nan 0.000 0.449 192 A N 7.486 130.141 122.820 -0.276 0.000 2.582 192 A HA 0.281 4.601 4.320 -0.001 0.000 0.336 192 A C 0.794 177.943 177.584 -0.726 0.000 1.445 192 A CA -0.594 51.231 52.037 -0.354 0.000 0.997 192 A CB -0.503 18.428 19.000 -0.115 0.000 1.148 192 A HN 0.784 nan 8.150 nan 0.000 0.514 193 I N 0.274 120.391 120.570 -0.755 0.000 2.335 193 I HA -0.069 4.101 4.170 -0.001 0.000 0.251 193 I C 0.742 176.697 176.117 -0.270 0.000 1.129 193 I CA 1.311 62.258 61.300 -0.589 0.000 1.402 193 I CB -1.621 36.200 38.000 -0.299 0.000 1.069 193 I HN 0.428 nan 8.210 nan 0.000 0.424 194 T N -0.406 114.045 114.554 -0.173 0.000 2.775 194 T HA 0.091 4.441 4.350 -0.001 0.000 0.320 194 T C -0.423 174.263 174.700 -0.023 0.000 1.597 194 T CA -0.657 61.406 62.100 -0.061 0.000 1.022 194 T CB 2.396 71.259 68.868 -0.007 0.000 1.485 194 T HN 0.009 nan 8.240 nan 0.000 0.494 195 D N 1.190 121.595 120.400 0.008 0.000 2.663 195 D HA 0.210 4.849 4.640 -0.001 0.000 0.243 195 D C 0.415 176.744 176.300 0.048 0.000 1.218 195 D CA 0.320 54.333 54.000 0.022 0.000 0.846 195 D CB 0.053 40.865 40.800 0.020 0.000 1.014 195 D HN 0.275 nan 8.370 nan 0.000 0.476 196 N N -0.459 118.291 118.700 0.085 0.000 2.297 196 N HA 0.032 4.771 4.740 -0.001 0.000 0.247 196 N C -0.165 175.498 175.510 0.254 0.000 1.138 196 N CA -0.193 52.938 53.050 0.135 0.000 0.813 196 N CB 1.355 39.945 38.487 0.171 0.000 1.496 196 N HN 0.134 nan 8.380 nan 0.000 0.480 197 L N 1.915 123.266 121.223 0.213 0.000 2.341 197 L HA 0.630 4.970 4.340 -0.001 0.000 0.278 197 L C -0.730 176.162 176.870 0.036 0.000 1.005 197 L CA -0.341 54.606 54.840 0.178 0.000 0.818 197 L CB 1.683 43.776 42.059 0.056 0.000 1.259 197 L HN 0.162 nan 8.230 nan 0.000 0.418 198 S N 3.458 119.190 115.700 0.055 0.000 2.536 198 S HA 0.981 5.451 4.470 -0.001 0.000 0.271 198 S C -0.833 173.800 174.600 0.055 0.000 1.134 198 S CA -0.286 57.918 58.200 0.008 0.000 0.897 198 S CB 1.430 64.646 63.200 0.026 0.000 1.094 198 S HN 1.077 nan 8.310 nan 0.000 0.473 199 A N 1.499 124.351 122.820 0.054 0.000 2.346 199 A HA 0.994 5.314 4.320 -0.001 0.000 0.313 199 A C -0.399 177.264 177.584 0.133 0.000 1.140 199 A CA -0.915 51.179 52.037 0.096 0.000 0.826 199 A CB 1.581 20.640 19.000 0.099 0.000 1.332 199 A HN 1.256 nan 8.150 nan 0.000 0.457 200 S N -0.277 115.508 115.700 0.141 0.000 2.562 200 S HA 0.550 5.020 4.470 -0.001 0.000 0.274 200 S C -1.394 173.353 174.600 0.244 0.000 1.160 200 S CA -0.375 57.960 58.200 0.225 0.000 0.933 200 S CB 1.053 64.416 63.200 0.272 0.000 1.100 200 S HN 0.649 nan 8.310 nan 0.000 0.468 201 L N 3.123 124.515 121.223 0.281 0.000 2.386 201 L HA 0.708 5.048 4.340 -0.001 0.000 0.271 201 L C -1.920 175.129 176.870 0.297 0.000 0.993 201 L CA -0.654 54.340 54.840 0.257 0.000 0.819 201 L CB 1.705 43.840 42.059 0.127 0.000 1.294 201 L HN 0.761 nan 8.230 nan 0.000 0.414 202 Y N 0.842 121.243 120.300 0.168 0.000 2.482 202 Y HA 0.538 5.088 4.550 -0.001 0.000 0.334 202 Y C 0.237 176.178 175.900 0.070 0.000 1.091 202 Y CA -0.820 57.354 58.100 0.122 0.000 1.027 202 Y CB 2.445 40.934 38.460 0.048 0.000 1.306 202 Y HN 0.474 nan 8.280 nan 0.000 0.446 203 G N 1.536 110.408 108.800 0.120 0.000 2.574 203 G HA2 0.684 4.644 3.960 -0.001 0.000 0.306 203 G HA3 0.684 4.644 3.960 -0.001 0.000 0.306 203 G C -0.913 173.939 174.900 -0.080 0.000 1.334 203 G CA -0.431 44.547 45.100 -0.203 0.000 0.954 203 G HN 0.788 nan 8.290 nan 0.000 0.500 204 A N 1.999 124.775 122.820 -0.072 0.000 2.248 204 A HA 0.924 5.243 4.320 -0.001 0.000 0.316 204 A C -0.190 177.431 177.584 0.062 0.000 1.101 204 A CA -0.600 51.486 52.037 0.081 0.000 0.875 204 A CB 1.571 20.660 19.000 0.147 0.000 1.207 204 A HN 0.672 nan 8.150 nan 0.000 0.504 205 E N -0.399 119.863 120.200 0.103 0.000 2.404 205 E HA 0.384 4.734 4.350 -0.001 0.000 0.298 205 E C -2.327 174.250 176.600 -0.039 0.000 0.908 205 E CA -0.266 56.159 56.400 0.041 0.000 0.808 205 E CB 0.946 30.655 29.700 0.016 0.000 1.380 205 E HN 0.414 nan 8.360 nan 0.000 0.392 206 L N 4.047 125.143 121.223 -0.212 0.000 2.287 206 L HA 0.398 4.738 4.340 -0.001 0.000 0.280 206 L C 0.042 176.784 176.870 -0.213 0.000 1.055 206 L CA -0.189 54.446 54.840 -0.340 0.000 0.863 206 L CB 0.710 42.244 42.059 -0.876 0.000 1.245 206 L HN 0.681 nan 8.230 nan 0.000 0.432 207 E N 4.014 124.144 120.200 -0.116 0.000 3.131 207 E HA -0.204 4.146 4.350 -0.001 0.000 0.258 207 E C -0.070 176.496 176.600 -0.057 0.000 0.901 207 E CA 0.877 57.236 56.400 -0.068 0.000 0.964 207 E CB 0.207 29.874 29.700 -0.055 0.000 0.903 207 E HN 0.671 nan 8.360 nan 0.000 0.537 208 D N 2.464 122.850 120.400 -0.024 0.000 3.077 208 D HA -0.251 4.389 4.640 -0.001 0.000 0.217 208 D C 0.633 176.933 176.300 0.000 0.000 1.162 208 D CA 1.460 55.458 54.000 -0.003 0.000 0.943 208 D CB -0.791 40.007 40.800 -0.003 0.000 1.122 208 D HN 0.512 nan 8.370 nan 0.000 0.413 209 I N -1.631 118.922 120.570 -0.028 0.000 3.623 209 I HA 0.054 4.224 4.170 -0.001 0.000 0.253 209 I C 0.463 176.662 176.117 0.137 0.000 1.144 209 I CA -0.005 61.296 61.300 0.003 0.000 1.461 209 I CB 0.422 38.354 38.000 -0.114 0.000 1.575 209 I HN -0.025 nan 8.210 nan 0.000 0.445 210 Y N 0.047 120.394 120.300 0.077 0.000 2.689 210 Y HA 0.668 5.218 4.550 -0.001 0.000 0.333 210 Y C -1.056 174.902 175.900 0.097 0.000 1.208 210 Y CA -2.108 56.051 58.100 0.099 0.000 1.055 210 Y CB 0.861 39.389 38.460 0.114 0.000 1.304 210 Y HN -0.135 nan 8.280 nan 0.000 0.455 211 R N 2.053 122.856 120.500 0.504 0.000 2.439 211 R HA 0.433 4.773 4.340 -0.001 0.000 0.310 211 R C -1.392 175.128 176.300 0.367 0.000 0.955 211 R CA -0.721 55.600 56.100 0.369 0.000 0.853 211 R CB 1.810 32.296 30.300 0.311 0.000 1.171 211 R HN 0.908 nan 8.270 nan 0.000 0.449 212 Q N 2.949 122.902 119.800 0.255 0.000 2.365 212 Q HA 0.358 4.697 4.340 -0.001 0.000 0.269 212 Q C -1.701 174.300 176.000 0.002 0.000 1.061 212 Q CA -0.754 55.172 55.803 0.205 0.000 0.816 212 Q CB 1.609 30.475 28.738 0.213 0.000 1.325 212 Q HN 0.526 nan 8.270 nan 0.000 0.446 213 Y N 1.746 122.187 120.300 0.235 0.000 2.409 213 Y HA 0.428 4.977 4.550 -0.001 0.000 0.343 213 Y C -1.162 174.848 175.900 0.184 0.000 0.973 213 Y CA -0.722 57.498 58.100 0.199 0.000 1.064 213 Y CB 1.633 40.175 38.460 0.137 0.000 1.207 213 Y HN 0.577 nan 8.280 nan 0.000 0.452 214 Y N 3.881 124.233 120.300 0.087 0.000 2.462 214 Y HA 0.759 5.309 4.550 -0.001 0.000 0.346 214 Y C -1.945 173.897 175.900 -0.096 0.000 0.976 214 Y CA -1.333 56.662 58.100 -0.176 0.000 1.044 214 Y CB 1.553 39.774 38.460 -0.399 0.000 1.230 214 Y HN 0.690 nan 8.280 nan 0.000 0.455 215 L N 6.411 127.026 121.223 -1.014 0.000 2.422 215 L HA 0.579 4.918 4.340 -0.001 0.000 0.264 215 L C -1.898 174.325 176.870 -1.078 0.000 0.984 215 L CA -0.510 53.913 54.840 -0.695 0.000 0.819 215 L CB 1.918 43.804 42.059 -0.288 0.000 1.330 215 L HN 0.856 nan 8.230 nan 0.000 0.410 216 N N 2.287 120.692 118.700 -0.490 0.000 2.242 216 N HA 0.518 5.258 4.740 -0.001 0.000 0.292 216 N C -2.163 173.351 175.510 0.006 0.000 1.125 216 N CA -0.271 52.617 53.050 -0.270 0.000 0.783 216 N CB 2.506 40.979 38.487 -0.022 0.000 1.558 216 N HN 0.566 nan 8.380 nan 0.000 0.472 217 S N 1.774 117.555 115.700 0.135 0.000 2.572 217 S HA 0.409 4.879 4.470 -0.001 0.000 0.274 217 S C -1.917 172.828 174.600 0.240 0.000 1.150 217 S CA -0.753 57.571 58.200 0.206 0.000 0.944 217 S CB 0.646 64.016 63.200 0.283 0.000 1.071 217 S HN 0.659 nan 8.310 nan 0.000 0.479 218 N N 3.560 122.386 118.700 0.209 0.000 2.519 218 N HA 0.241 4.981 4.740 -0.001 0.000 0.286 218 N C -2.067 173.617 175.510 0.290 0.000 1.079 218 N CA -0.231 52.961 53.050 0.238 0.000 0.878 218 N CB 1.286 39.877 38.487 0.173 0.000 1.375 218 N HN 0.781 nan 8.380 nan 0.000 0.514 219 Y N 2.815 123.232 120.300 0.195 0.000 2.402 219 Y HA 0.279 4.829 4.550 -0.000 0.000 0.332 219 Y C -0.378 175.679 175.900 0.262 0.000 0.960 219 Y CA -0.562 57.651 58.100 0.188 0.000 1.228 219 Y CB 1.112 39.666 38.460 0.156 0.000 1.120 219 Y HN 0.360 nan 8.280 nan 0.000 0.491 220 T N 8.295 122.821 114.554 -0.046 0.000 2.874 220 T HA 0.329 4.679 4.350 -0.001 0.000 0.321 220 T C -0.583 173.945 174.700 -0.287 0.000 1.075 220 T CA -0.725 61.295 62.100 -0.132 0.000 0.966 220 T CB -0.434 68.424 68.868 -0.017 0.000 1.001 220 T HN 0.661 nan 8.240 nan 0.000 0.476 221 I N 5.533 125.866 120.570 -0.394 0.000 2.325 221 I HA 0.621 4.790 4.170 -0.001 0.000 0.291 221 I C -2.510 173.559 176.117 -0.079 0.000 1.019 221 I CA -2.795 58.331 61.300 -0.290 0.000 1.302 221 I CB 1.776 39.585 38.000 -0.318 0.000 1.401 221 I HN 0.322 nan 8.210 nan 0.000 0.485 222 P HA 0.171 nan 4.420 nan 0.000 0.279 222 P C 0.334 177.655 177.300 0.034 0.000 1.318 222 P CA -0.279 62.826 63.100 0.009 0.000 0.819 222 P CB 1.619 33.327 31.700 0.012 0.000 0.927 223 L N 2.711 123.970 121.223 0.061 0.000 2.072 223 L HA 0.061 4.401 4.340 -0.001 0.000 0.205 223 L C 1.350 178.262 176.870 0.071 0.000 1.079 223 L CA 1.622 56.511 54.840 0.081 0.000 0.752 223 L CB -0.232 41.910 42.059 0.138 0.000 0.906 223 L HN 0.478 nan 8.230 nan 0.000 0.436 224 A N -2.736 120.125 122.820 0.069 0.000 2.467 224 A HA 0.396 4.715 4.320 -0.001 0.000 0.301 224 A C 0.817 178.430 177.584 0.048 0.000 1.126 224 A CA 0.084 52.156 52.037 0.058 0.000 0.632 224 A CB 0.173 19.213 19.000 0.068 0.000 1.331 224 A HN -0.114 nan 8.150 nan 0.000 0.482 225 S N -0.304 115.422 115.700 0.043 0.000 2.368 225 S HA -0.182 4.288 4.470 -0.001 0.000 0.226 225 S C 0.888 175.509 174.600 0.035 0.000 1.044 225 S CA 2.380 60.602 58.200 0.036 0.000 1.062 225 S CB -0.256 62.966 63.200 0.036 0.000 0.931 225 S HN 0.750 nan 8.310 nan 0.000 0.440 226 D N 1.014 121.440 120.400 0.044 0.000 2.615 226 D HA 0.329 4.968 4.640 -0.001 0.000 0.236 226 D C -0.041 176.283 176.300 0.040 0.000 1.233 226 D CA -0.065 53.961 54.000 0.042 0.000 0.829 226 D CB 0.117 40.950 40.800 0.055 0.000 1.024 226 D HN 0.371 nan 8.370 nan 0.000 0.490 227 Q N -0.922 118.904 119.800 0.042 0.000 2.685 227 Q HA 0.590 4.930 4.340 -0.001 0.000 0.301 227 Q C -1.380 174.653 176.000 0.056 0.000 0.924 227 Q CA -1.104 54.726 55.803 0.044 0.000 0.755 227 Q CB 2.249 31.072 28.738 0.142 0.000 1.470 227 Q HN 0.066 nan 8.270 nan 0.000 0.434 228 S N -0.120 115.628 115.700 0.080 0.000 2.580 228 S HA 0.566 5.036 4.470 -0.001 0.000 0.281 228 S C -2.033 172.656 174.600 0.148 0.000 1.129 228 S CA -0.849 57.400 58.200 0.081 0.000 0.862 228 S CB 0.959 64.168 63.200 0.015 0.000 1.090 228 S HN 0.591 nan 8.310 nan 0.000 0.451 229 L N 2.189 123.470 121.223 0.096 0.000 2.376 229 L HA 0.825 5.164 4.340 -0.001 0.000 0.275 229 L C 0.062 176.865 176.870 -0.111 0.000 0.987 229 L CA -0.273 54.597 54.840 0.050 0.000 0.828 229 L CB 1.368 43.500 42.059 0.121 0.000 1.249 229 L HN 1.140 nan 8.230 nan 0.000 0.409 230 G N 3.027 111.636 108.800 -0.317 0.000 2.533 230 G HA2 0.720 4.680 3.960 -0.001 0.000 0.304 230 G HA3 0.720 4.680 3.960 -0.001 0.000 0.304 230 G C -1.816 172.669 174.900 -0.691 0.000 1.263 230 G CA -0.368 44.549 45.100 -0.306 0.000 0.964 230 G HN 0.344 nan 8.290 nan 0.000 0.479 231 F N 0.270 120.280 119.950 0.100 0.000 2.539 231 F HA 0.442 4.969 4.527 -0.000 0.000 0.318 231 F C -0.622 175.292 175.800 0.189 0.000 1.135 231 F CA -1.109 56.986 58.000 0.158 0.000 0.915 231 F CB 2.795 41.906 39.000 0.185 0.000 1.176 231 F HN 0.316 nan 8.300 nan 0.000 0.440 232 D N 2.507 123.094 120.400 0.312 0.000 2.278 232 D HA 0.395 5.035 4.640 -0.001 0.000 0.245 232 D C -1.734 174.798 176.300 0.387 0.000 1.052 232 D CA -0.327 53.848 54.000 0.291 0.000 0.834 232 D CB 1.404 42.324 40.800 0.199 0.000 1.194 232 D HN 0.288 nan 8.370 nan 0.000 0.481 233 F N 4.164 124.226 119.950 0.187 0.000 2.499 233 F HA 0.484 5.011 4.527 -0.001 0.000 0.333 233 F C -1.261 174.606 175.800 0.111 0.000 1.138 233 F CA -0.779 57.331 58.000 0.184 0.000 0.945 233 F CB 0.910 40.007 39.000 0.161 0.000 1.181 233 F HN 0.150 nan 8.300 nan 0.000 0.435 234 N N 6.371 124.831 118.700 -0.399 0.000 2.321 234 N HA 0.608 5.347 4.740 -0.001 0.000 0.299 234 N C -1.777 173.369 175.510 -0.607 0.000 1.048 234 N CA -0.458 52.276 53.050 -0.527 0.000 0.836 234 N CB 2.786 41.270 38.487 -0.006 0.000 1.269 234 N HN 0.682 nan 8.380 nan 0.000 0.486 235 I N 1.577 121.711 120.570 -0.726 0.000 2.644 235 I HA 0.391 4.561 4.170 -0.001 0.000 0.291 235 I C -2.035 173.933 176.117 -0.249 0.000 1.180 235 I CA -0.528 60.580 61.300 -0.319 0.000 1.040 235 I CB 1.315 39.106 38.000 -0.348 0.000 1.255 235 I HN 0.363 nan 8.210 nan 0.000 0.422 236 Y N 6.219 126.500 120.300 -0.031 0.000 2.331 236 Y HA 0.731 5.281 4.550 -0.001 0.000 0.334 236 Y C -0.150 175.846 175.900 0.160 0.000 0.960 236 Y CA -0.595 57.581 58.100 0.126 0.000 1.130 236 Y CB 1.577 40.144 38.460 0.178 0.000 1.164 236 Y HN 0.469 nan 8.280 nan 0.000 0.458 237 R N 1.638 122.346 120.500 0.345 0.000 2.346 237 R HA 0.634 4.973 4.340 -0.001 0.000 0.311 237 R C -0.999 175.495 176.300 0.323 0.000 0.983 237 R CA -0.466 55.804 56.100 0.284 0.000 0.880 237 R CB 1.179 31.617 30.300 0.229 0.000 1.100 237 R HN 0.633 nan 8.270 nan 0.000 0.453 238 T N 2.958 117.650 114.554 0.230 0.000 3.355 238 T HA 0.477 4.826 4.350 -0.001 0.000 0.324 238 T C -1.199 173.573 174.700 0.119 0.000 0.932 238 T CA -0.766 61.424 62.100 0.151 0.000 1.032 238 T CB 0.047 68.910 68.868 -0.008 0.000 1.027 238 T HN 0.714 nan 8.240 nan 0.000 0.456 239 N N 2.930 121.733 118.700 0.172 0.000 2.776 239 N HA 0.709 5.449 4.740 -0.001 0.000 0.319 239 N C -0.720 174.909 175.510 0.197 0.000 1.316 239 N CA -0.874 52.268 53.050 0.154 0.000 0.890 239 N CB 0.881 39.456 38.487 0.147 0.000 1.165 239 N HN 0.790 nan 8.380 nan 0.000 0.596 243 K N 0.655 121.077 120.400 0.037 0.000 2.934 243 K HA 0.601 4.921 4.320 -0.001 0.000 0.210 243 K C 0.559 177.182 176.600 0.039 0.000 1.122 243 K CA 0.232 56.539 56.287 0.034 0.000 1.033 243 K CB 0.972 33.486 32.500 0.024 0.000 0.779 243 K HN 1.680 nan 8.250 nan 0.000 0.459 244 A N 2.098 124.950 122.820 0.054 0.000 2.089 244 A HA -0.280 4.040 4.320 -0.001 0.000 0.265 244 A C 1.448 179.062 177.584 0.051 0.000 1.315 244 A CA 1.346 53.426 52.037 0.070 0.000 0.768 244 A CB -1.429 17.621 19.000 0.084 0.000 1.112 244 A HN 0.616 nan 8.150 nan 0.000 0.336 245 K N -0.303 120.114 120.400 0.030 0.000 2.107 245 K HA -0.136 4.183 4.320 -0.001 0.000 0.211 245 K C 1.074 177.672 176.600 -0.003 0.000 1.049 245 K CA 1.715 58.005 56.287 0.005 0.000 0.927 245 K CB -0.172 32.322 32.500 -0.011 0.000 0.714 245 K HN 1.063 nan 8.250 nan 0.000 0.452 246 A N 0.137 122.966 122.820 0.015 0.000 2.312 246 A HA 0.534 4.854 4.320 -0.001 0.000 0.328 246 A C 0.644 178.286 177.584 0.096 0.000 1.158 246 A CA -0.265 51.766 52.037 -0.010 0.000 0.821 246 A CB 0.898 19.875 19.000 -0.038 0.000 1.170 246 A HN 0.355 nan 8.150 nan 0.000 0.490 247 G N 0.750 109.626 108.800 0.125 0.000 1.994 247 G HA2 0.025 3.985 3.960 -0.001 0.000 0.975 247 G HA3 0.025 3.985 3.960 -0.001 0.000 0.975 247 G C -0.113 174.887 174.900 0.166 0.000 1.199 247 G CA 0.277 45.472 45.100 0.159 0.000 1.368 247 G HN 0.767 nan 8.290 nan 0.000 0.737 248 D N -0.456 120.029 120.400 0.141 0.000 2.339 248 D HA 0.404 5.044 4.640 -0.001 0.000 0.245 248 D C 0.149 176.525 176.300 0.127 0.000 1.115 248 D CA 0.613 54.682 54.000 0.114 0.000 0.917 248 D CB 1.449 42.296 40.800 0.079 0.000 1.192 248 D HN 0.142 nan 8.370 nan 0.000 0.428 249 I N 0.808 121.446 120.570 0.114 0.000 2.534 249 I HA 0.091 4.260 4.170 -0.001 0.000 0.286 249 I C -0.629 175.529 176.117 0.069 0.000 1.094 249 I CA -0.359 60.998 61.300 0.096 0.000 1.055 249 I CB 1.878 39.971 38.000 0.155 0.000 1.225 249 I HN 0.100 nan 8.210 nan 0.000 0.435 250 S N 6.764 122.481 115.700 0.027 0.000 2.620 250 S HA 0.440 4.909 4.470 -0.001 0.000 0.244 250 S C -1.356 173.238 174.600 -0.011 0.000 1.192 250 S CA -0.534 57.680 58.200 0.023 0.000 1.148 250 S CB 0.458 63.666 63.200 0.012 0.000 1.106 250 S HN 0.703 nan 8.310 nan 0.000 0.474 251 N N 1.997 120.711 118.700 0.024 0.000 2.308 251 N HA 0.483 5.223 4.740 -0.001 0.000 0.283 251 N C -1.799 173.777 175.510 0.109 0.000 1.105 251 N CA -0.220 52.846 53.050 0.027 0.000 0.840 251 N CB 2.403 40.898 38.487 0.013 0.000 1.633 251 N HN 0.486 nan 8.380 nan 0.000 0.476 252 T N 0.721 115.354 114.554 0.130 0.000 3.170 252 T HA 0.452 4.801 4.350 -0.001 0.000 0.315 252 T C -1.325 173.500 174.700 0.208 0.000 0.967 252 T CA -0.213 61.999 62.100 0.187 0.000 1.024 252 T CB 0.550 69.529 68.868 0.184 0.000 1.018 252 T HN 0.350 nan 8.240 nan 0.000 0.449 253 T N 5.088 119.725 114.554 0.139 0.000 2.885 253 T HA 0.798 5.148 4.350 -0.001 0.000 0.285 253 T C -1.406 173.396 174.700 0.170 0.000 1.019 253 T CA -0.575 61.553 62.100 0.047 0.000 1.010 253 T CB 0.948 69.612 68.868 -0.342 0.000 1.022 253 T HN 0.808 nan 8.240 nan 0.000 0.466 254 W N 2.267 123.551 121.300 -0.026 0.000 3.248 254 W HA 0.672 5.332 4.660 -0.000 0.000 0.311 254 W C -1.349 175.221 176.519 0.085 0.000 1.258 254 W CA -0.820 56.546 57.345 0.034 0.000 1.191 254 W CB 0.675 30.240 29.460 0.174 0.000 1.389 254 W HN 0.735 nan 8.180 nan 0.000 0.561 255 S N 3.675 119.305 115.700 -0.116 0.000 2.618 255 S HA 0.865 5.335 4.470 -0.001 0.000 0.277 255 S C -2.116 172.623 174.600 0.230 0.000 1.138 255 S CA -0.819 57.252 58.200 -0.214 0.000 0.844 255 S CB 1.928 65.059 63.200 -0.114 0.000 1.127 255 S HN 1.491 nan 8.310 nan 0.000 0.474 256 L N 1.122 122.499 121.223 0.256 0.000 2.455 256 L HA 0.939 5.279 4.340 -0.001 0.000 0.264 256 L C -0.833 176.210 176.870 0.287 0.000 0.968 256 L CA -0.258 54.836 54.840 0.422 0.000 0.827 256 L CB 1.523 43.903 42.059 0.536 0.000 1.317 256 L HN 1.289 nan 8.230 nan 0.000 0.407 257 A N 3.519 126.497 122.820 0.264 0.000 2.423 257 A HA 1.031 5.351 4.320 -0.001 0.000 0.304 257 A C -1.242 176.426 177.584 0.140 0.000 1.104 257 A CA -0.131 52.014 52.037 0.181 0.000 0.757 257 A CB 1.788 20.866 19.000 0.130 0.000 1.313 257 A HN 1.483 nan 8.150 nan 0.000 0.423 258 A N 0.268 123.124 122.820 0.061 0.000 2.359 258 A HA 0.813 5.133 4.320 -0.001 0.000 0.303 258 A C -0.375 177.167 177.584 -0.070 0.000 1.066 258 A CA 0.154 52.115 52.037 -0.128 0.000 0.730 258 A CB 1.084 20.069 19.000 -0.024 0.000 1.211 258 A HN 2.358 nan 8.150 nan 0.000 0.439 259 A N 1.713 124.446 122.820 -0.146 0.000 2.343 259 A HA 0.652 4.971 4.320 -0.001 0.000 0.308 259 A C -1.526 176.097 177.584 0.064 0.000 1.092 259 A CA -0.410 51.631 52.037 0.007 0.000 0.751 259 A CB 0.836 19.834 19.000 -0.004 0.000 1.203 259 A HN 1.385 nan 8.150 nan 0.000 0.452 260 Y N 2.402 122.737 120.300 0.057 0.000 2.334 260 Y HA 0.604 5.153 4.550 -0.001 0.000 0.336 260 Y C 0.157 176.181 175.900 0.206 0.000 0.960 260 Y CA -0.490 57.669 58.100 0.099 0.000 1.164 260 Y CB 1.664 40.193 38.460 0.116 0.000 1.155 260 Y HN 0.666 nan 8.280 nan 0.000 0.478 261 T N 7.632 122.024 114.554 -0.270 0.000 2.791 261 T HA 0.483 4.832 4.350 -0.001 0.000 0.288 261 T C -1.744 172.716 174.700 -0.399 0.000 0.999 261 T CA -0.786 61.146 62.100 -0.280 0.000 0.952 261 T CB 0.394 69.181 68.868 -0.135 0.000 0.938 261 T HN 0.611 nan 8.240 nan 0.000 0.444 262 L N 4.623 125.632 121.223 -0.355 0.000 2.283 262 L HA 0.528 4.868 4.340 -0.001 0.000 0.281 262 L C -0.052 176.826 176.870 0.013 0.000 1.033 262 L CA -0.015 54.722 54.840 -0.172 0.000 0.848 262 L CB 0.281 42.282 42.059 -0.097 0.000 1.226 262 L HN 0.926 nan 8.230 nan 0.000 0.429 263 D N 5.344 125.744 120.400 -0.000 0.000 8.181 263 D HA 0.011 4.651 4.640 -0.001 0.000 0.116 263 D C 1.165 177.466 176.300 0.002 0.000 1.160 263 D CA 1.882 55.888 54.000 0.010 0.000 0.871 263 D CB 0.166 40.992 40.800 0.044 0.000 1.705 263 D HN 1.241 nan 8.370 nan 0.000 0.974 264 A N 2.369 125.121 122.820 -0.114 0.000 2.758 264 A HA -0.246 4.074 4.320 -0.001 0.000 0.221 264 A C 0.294 177.653 177.584 -0.375 0.000 0.680 264 A CA 0.887 52.765 52.037 -0.265 0.000 1.457 264 A CB -1.311 17.523 19.000 -0.277 0.000 1.235 264 A HN 0.770 nan 8.150 nan 0.000 0.682 265 H N 0.331 119.331 119.070 -0.116 0.000 2.479 265 H HA 0.629 5.184 4.556 -0.001 0.000 0.335 265 H C -0.624 174.458 175.328 -0.410 0.000 1.142 265 H CA 0.728 56.616 56.048 -0.267 0.000 1.234 265 H CB 1.358 31.046 29.762 -0.124 0.000 1.503 265 H HN 0.400 nan 8.280 nan 0.000 0.510 266 T N 3.580 117.822 114.554 -0.521 0.000 2.991 266 T HA 0.367 4.717 4.350 -0.001 0.000 0.303 266 T C -0.858 173.649 174.700 -0.322 0.000 1.015 266 T CA -0.675 61.227 62.100 -0.331 0.000 1.007 266 T CB 0.526 69.264 68.868 -0.216 0.000 1.034 266 T HN 0.252 nan 8.240 nan 0.000 0.446 267 F N 1.473 121.514 119.950 0.151 0.000 2.495 267 F HA 0.776 5.302 4.527 -0.001 0.000 0.327 267 F C 0.662 176.556 175.800 0.156 0.000 1.103 267 F CA -0.887 57.248 58.000 0.226 0.000 0.949 267 F CB 2.190 41.345 39.000 0.258 0.000 1.142 267 F HN 0.491 nan 8.300 nan 0.000 0.457 268 T N 3.545 118.285 114.554 0.309 0.000 2.916 268 T HA 0.811 5.161 4.350 -0.001 0.000 0.305 268 T C -1.580 173.241 174.700 0.202 0.000 1.119 268 T CA -0.585 61.635 62.100 0.200 0.000 1.008 268 T CB 1.105 70.041 68.868 0.114 0.000 1.129 268 T HN 0.602 nan 8.240 nan 0.000 0.480 269 L N 2.336 123.664 121.223 0.175 0.000 2.388 269 L HA 0.947 5.286 4.340 -0.001 0.000 0.264 269 L C -0.344 176.638 176.870 0.186 0.000 0.998 269 L CA -1.267 53.696 54.840 0.205 0.000 0.817 269 L CB 2.133 44.311 42.059 0.198 0.000 1.338 269 L HN 0.993 nan 8.230 nan 0.000 0.414 270 A N 1.564 124.513 122.820 0.215 0.000 2.572 270 A HA 0.715 5.035 4.320 -0.001 0.000 0.295 270 A C -2.283 175.442 177.584 0.235 0.000 1.072 270 A CA -0.415 51.733 52.037 0.186 0.000 0.691 270 A CB 1.869 20.926 19.000 0.095 0.000 1.291 270 A HN 0.620 nan 8.150 nan 0.000 0.404 271 Y N 0.881 121.205 120.300 0.041 0.000 2.373 271 Y HA 0.670 5.220 4.550 -0.001 0.000 0.336 271 Y C -0.528 175.246 175.900 -0.210 0.000 0.979 271 Y CA -0.334 57.753 58.100 -0.022 0.000 1.080 271 Y CB 1.699 40.153 38.460 -0.010 0.000 1.190 271 Y HN 0.832 nan 8.280 nan 0.000 0.446 272 Q N 4.780 124.061 119.800 -0.865 0.000 2.342 272 Q HA 0.522 4.862 4.340 -0.001 0.000 0.267 272 Q C -1.753 173.598 176.000 -1.082 0.000 1.038 272 Q CA -1.177 54.141 55.803 -0.809 0.000 0.832 272 Q CB 1.611 30.110 28.738 -0.398 0.000 1.323 272 Q HN 0.592 nan 8.270 nan 0.000 0.448 273 K N 2.564 122.441 120.400 -0.872 0.000 2.578 273 K HA 0.385 4.705 4.320 -0.001 0.000 0.250 273 K C -2.081 174.435 176.600 -0.140 0.000 0.955 273 K CA -0.479 55.503 56.287 -0.509 0.000 0.825 273 K CB 1.739 33.956 32.500 -0.473 0.000 1.151 273 K HN 0.385 nan 8.250 nan 0.000 0.432 274 V N 5.071 124.939 119.914 -0.077 0.000 2.350 274 V HA 0.294 4.413 4.120 -0.001 0.000 0.276 274 V C -0.847 175.302 176.094 0.092 0.000 1.028 274 V CA -0.753 61.539 62.300 -0.013 0.000 0.860 274 V CB 0.713 32.488 31.823 -0.079 0.000 0.990 274 V HN 0.766 nan 8.190 nan 0.000 0.453 275 H N 3.567 122.664 119.070 0.045 0.000 2.685 275 H HA 0.752 5.308 4.556 -0.001 0.000 0.307 275 H C 0.039 175.386 175.328 0.032 0.000 1.017 275 H CA 0.330 56.414 56.048 0.059 0.000 1.237 275 H CB 1.008 30.848 29.762 0.130 0.000 1.409 275 H HN 0.901 nan 8.280 nan 0.000 0.488 276 G N 3.330 111.920 108.800 -0.351 0.000 2.321 276 G HA2 -0.018 3.942 3.960 -0.001 0.000 0.298 276 G HA3 -0.018 3.942 3.960 -0.001 0.000 0.298 276 G C -0.323 174.445 174.900 -0.220 0.000 1.385 276 G CA -0.455 44.447 45.100 -0.330 0.000 0.856 276 G HN 0.433 nan 8.290 nan 0.000 0.584 277 D N -0.170 120.123 120.400 -0.179 0.000 2.162 277 D HA 0.040 4.679 4.640 -0.001 0.000 0.203 277 D C 0.828 177.016 176.300 -0.186 0.000 0.967 277 D CA 1.324 55.239 54.000 -0.141 0.000 0.840 277 D CB 0.338 41.087 40.800 -0.085 0.000 0.972 277 D HN 0.383 nan 8.370 nan 0.000 0.482 278 Q N 0.884 120.538 119.800 -0.244 0.000 2.226 278 Q HA 0.345 4.685 4.340 -0.001 0.000 0.256 278 Q C -2.219 173.519 176.000 -0.438 0.000 0.962 278 Q CA -1.876 53.663 55.803 -0.441 0.000 0.887 278 Q CB 1.247 29.615 28.738 -0.617 0.000 1.282 278 Q HN 0.004 nan 8.270 nan 0.000 0.449 279 P HA -0.020 nan 4.420 nan 0.000 0.274 279 P C -0.918 176.218 177.300 -0.274 0.000 1.260 279 P CA -0.330 62.522 63.100 -0.413 0.000 0.793 279 P CB 0.491 31.942 31.700 -0.415 0.000 1.048 280 F N 0.848 120.597 119.950 -0.335 0.000 2.427 280 F HA 0.343 4.870 4.527 -0.001 0.000 0.352 280 F C -0.024 175.699 175.800 -0.129 0.000 1.100 280 F CA -0.001 57.869 58.000 -0.216 0.000 1.191 280 F CB 0.134 39.023 39.000 -0.186 0.000 1.128 280 F HN 0.116 nan 8.300 nan 0.000 0.533 281 D N 4.069 123.962 120.400 -0.844 0.000 2.423 281 D HA 0.429 5.069 4.640 -0.001 0.000 0.235 281 D C -1.482 174.453 176.300 -0.607 0.000 1.011 281 D CA 0.045 53.767 54.000 -0.464 0.000 0.963 281 D CB 2.003 42.820 40.800 0.028 0.000 1.349 281 D HN 0.508 nan 8.370 nan 0.000 0.508 282 Y N -1.538 118.622 120.300 -0.233 0.000 2.581 282 Y HA 0.503 5.052 4.550 -0.001 0.000 0.337 282 Y C -0.461 175.457 175.900 0.029 0.000 1.108 282 Y CA -1.258 56.776 58.100 -0.109 0.000 1.033 282 Y CB 0.379 38.738 38.460 -0.168 0.000 1.318 282 Y HN 0.151 nan 8.280 nan 0.000 0.459 283 I N 2.976 123.675 120.570 0.216 0.000 2.742 283 I HA 0.276 4.445 4.170 -0.001 0.000 0.287 283 I C 0.831 176.766 176.117 -0.302 0.000 1.186 283 I CA 0.955 62.222 61.300 -0.055 0.000 1.417 283 I CB 0.085 38.179 38.000 0.157 0.000 1.377 283 I HN 0.878 nan 8.210 nan 0.000 0.556 284 G N 5.963 114.304 108.800 -0.765 0.000 2.473 284 G HA2 0.695 4.655 3.960 -0.001 0.000 0.321 284 G HA3 0.695 4.655 3.960 -0.001 0.000 0.321 284 G C -1.228 172.808 174.900 -1.440 0.000 1.200 284 G CA -0.482 44.095 45.100 -0.872 0.000 0.963 284 G HN 0.377 nan 8.290 nan 0.000 0.483 285 F N 1.298 120.948 119.950 -0.499 0.000 2.382 285 F HA 0.455 4.982 4.527 -0.001 0.000 0.361 285 F C 1.403 177.152 175.800 -0.084 0.000 1.109 285 F CA 0.296 58.085 58.000 -0.352 0.000 1.031 285 F CB 1.673 40.510 39.000 -0.271 0.000 1.234 285 F HN 0.882 nan 8.300 nan 0.000 0.445 286 G N 3.735 112.670 108.800 0.226 0.000 2.985 286 G HA2 -0.397 3.563 3.960 -0.001 0.000 0.362 286 G HA3 -0.397 3.563 3.960 -0.001 0.000 0.362 286 G C 1.079 176.086 174.900 0.178 0.000 1.381 286 G CA 0.643 45.923 45.100 0.299 0.000 1.360 286 G HN 0.573 nan 8.290 nan 0.000 0.810 294 G N -0.917 107.718 108.800 -0.275 0.000 2.566 294 G HA2 0.346 4.306 3.960 -0.001 0.000 0.599 294 G HA3 0.346 4.306 3.960 -0.001 0.000 0.599 294 G C -0.155 174.742 174.900 -0.004 0.000 1.292 294 G CA 0.952 45.976 45.100 -0.127 0.000 0.922 294 G HN 1.172 nan 8.290 nan 0.000 0.514 295 D N -1.078 119.414 120.400 0.154 0.000 2.680 295 D HA 0.430 5.069 4.640 -0.001 0.000 0.295 295 D C 0.887 177.236 176.300 0.083 0.000 1.097 295 D CA 2.290 56.351 54.000 0.102 0.000 0.952 295 D CB 0.880 41.762 40.800 0.137 0.000 1.491 295 D HN 1.924 nan 8.370 nan 0.000 0.486 296 S N -0.981 114.799 115.700 0.133 0.000 2.791 296 S HA 0.277 4.747 4.470 -0.001 0.000 0.261 296 S C -1.364 172.961 174.600 -0.459 0.000 0.684 296 S CA -0.333 57.801 58.200 -0.110 0.000 1.126 296 S CB -1.231 61.883 63.200 -0.143 0.000 1.400 296 S HN 0.220 nan 8.310 nan 0.000 0.522 297 I N -0.631 119.592 120.570 -0.578 0.000 3.466 297 I HA 0.738 4.907 4.170 -0.001 0.000 0.311 297 I C -0.656 175.133 176.117 -0.546 0.000 1.155 297 I CA -1.414 59.503 61.300 -0.637 0.000 0.959 297 I CB 0.743 38.358 38.000 -0.642 0.000 1.332 297 I HN 0.515 nan 8.210 nan 0.000 0.483 298 F N 2.965 122.918 119.950 0.004 0.000 2.606 298 F HA 0.559 5.086 4.527 -0.001 0.000 0.347 298 F C -0.413 175.492 175.800 0.174 0.000 1.207 298 F CA -0.134 57.922 58.000 0.093 0.000 1.306 298 F CB -0.253 38.798 39.000 0.085 0.000 1.657 298 F HN 0.008 nan 8.300 nan 0.000 0.606 299 L N 0.487 121.785 121.223 0.125 0.000 2.410 299 L HA 0.489 4.829 4.340 -0.001 0.000 0.270 299 L C 1.243 178.119 176.870 0.010 0.000 0.983 299 L CA -0.873 54.009 54.840 0.071 0.000 0.822 299 L CB 2.057 44.101 42.059 -0.025 0.000 1.285 299 L HN 0.391 nan 8.230 nan 0.000 0.409 300 A N 2.409 125.237 122.820 0.013 0.000 1.971 300 A HA -0.203 4.117 4.320 -0.001 0.000 0.222 300 A C 1.207 178.743 177.584 -0.080 0.000 1.182 300 A CA 1.963 53.993 52.037 -0.011 0.000 0.649 300 A CB -0.402 18.603 19.000 0.008 0.000 0.818 300 A HN 0.822 nan 8.150 nan 0.000 0.458 301 N N -0.322 118.304 118.700 -0.123 0.000 2.320 301 N HA 0.098 4.838 4.740 -0.001 0.000 0.237 301 N C -0.259 175.206 175.510 -0.075 0.000 1.129 301 N CA 0.234 53.156 53.050 -0.214 0.000 0.854 301 N CB 0.427 38.703 38.487 -0.351 0.000 1.083 301 N HN 0.236 nan 8.380 nan 0.000 0.504 302 S N 1.279 116.965 115.700 -0.024 0.000 2.681 302 S HA 0.285 4.755 4.470 -0.001 0.000 0.313 302 S C 0.557 175.169 174.600 0.020 0.000 1.137 302 S CA -0.621 57.600 58.200 0.036 0.000 1.045 302 S CB -0.633 62.538 63.200 -0.049 0.000 1.208 302 S HN 0.148 nan 8.310 nan 0.000 0.523 303 V N 3.421 123.392 119.914 0.094 0.000 3.488 303 V HA 0.486 4.606 4.120 -0.001 0.000 0.291 303 V C 1.687 177.839 176.094 0.097 0.000 1.163 303 V CA -0.475 61.867 62.300 0.070 0.000 0.971 303 V CB 0.088 31.942 31.823 0.052 0.000 1.245 303 V HN 0.680 nan 8.190 nan 0.000 0.456 304 Q N -1.200 118.657 119.800 0.095 0.000 2.173 304 Q HA -0.229 4.111 4.340 -0.001 0.000 0.208 304 Q C 1.631 177.722 176.000 0.151 0.000 0.989 304 Q CA 2.941 58.803 55.803 0.098 0.000 0.872 304 Q CB -0.187 28.597 28.738 0.076 0.000 0.909 304 Q HN 0.874 nan 8.270 nan 0.000 0.420 305 Y N -1.404 118.932 120.300 0.059 0.000 2.678 305 Y HA 0.331 4.880 4.550 -0.001 0.000 0.274 305 Y C 0.461 176.365 175.900 0.006 0.000 1.114 305 Y CA 0.376 58.483 58.100 0.011 0.000 1.274 305 Y CB 0.599 39.022 38.460 -0.062 0.000 1.438 305 Y HN 0.006 nan 8.280 nan 0.000 0.493 306 S N 0.060 115.831 115.700 0.117 0.000 2.638 306 S HA 0.255 4.724 4.470 -0.001 0.000 0.298 306 S C -0.123 174.638 174.600 0.269 0.000 1.111 306 S CA -0.515 57.707 58.200 0.037 0.000 1.027 306 S CB 0.834 63.937 63.200 -0.163 0.000 1.064 306 S HN 0.371 nan 8.310 nan 0.000 0.525 307 D N 1.443 121.988 120.400 0.243 0.000 2.369 307 D HA 0.180 4.820 4.640 -0.001 0.000 0.211 307 D C -0.230 176.294 176.300 0.373 0.000 1.077 307 D CA 0.129 54.310 54.000 0.301 0.000 0.842 307 D CB -0.241 40.735 40.800 0.294 0.000 0.947 307 D HN 0.636 nan 8.370 nan 0.000 0.509 308 F N 0.957 120.983 119.950 0.126 0.000 2.943 308 F HA -0.280 4.247 4.527 -0.001 0.000 0.258 308 F C 0.674 176.471 175.800 -0.005 0.000 0.995 308 F CA 0.514 58.596 58.000 0.137 0.000 0.896 308 F CB -2.143 36.887 39.000 0.049 0.000 0.821 308 F HN 0.210 nan 8.300 nan 0.000 0.828 309 N N -1.025 117.687 118.700 0.019 0.000 2.238 309 N HA 0.336 5.075 4.740 -0.001 0.000 0.235 309 N C 1.022 176.368 175.510 -0.272 0.000 1.209 309 N CA -0.161 52.835 53.050 -0.090 0.000 0.879 309 N CB 0.552 39.000 38.487 -0.064 0.000 1.136 309 N HN 0.325 nan 8.380 nan 0.000 0.517 310 G N 1.839 110.421 108.800 -0.363 0.000 2.720 310 G HA2 0.094 4.053 3.960 -0.001 0.000 0.237 310 G HA3 0.094 4.053 3.960 -0.001 0.000 0.237 310 G C -2.208 172.337 174.900 -0.592 0.000 1.239 310 G CA -0.697 43.946 45.100 -0.762 0.000 0.847 310 G HN 0.136 nan 8.290 nan 0.000 0.593 311 P HA 0.129 nan 4.420 nan 0.000 0.271 311 P C 0.915 178.062 177.300 -0.254 0.000 1.216 311 P CA 1.080 63.938 63.100 -0.404 0.000 0.776 311 P CB 0.937 32.406 31.700 -0.384 0.000 0.881 312 G N 1.642 110.358 108.800 -0.141 0.000 2.186 312 G HA2 -0.317 3.643 3.960 -0.001 0.000 0.266 312 G HA3 -0.317 3.643 3.960 -0.001 0.000 0.266 312 G C 0.276 175.160 174.900 -0.025 0.000 0.982 312 G CA 0.283 45.365 45.100 -0.030 0.000 0.670 312 G HN 0.674 nan 8.290 nan 0.000 0.533 313 E N 0.383 120.531 120.200 -0.087 0.000 2.452 313 E HA 0.288 4.638 4.350 -0.001 0.000 0.261 313 E C 0.355 176.932 176.600 -0.040 0.000 0.987 313 E CA 0.147 56.513 56.400 -0.056 0.000 0.926 313 E CB 0.280 29.934 29.700 -0.075 0.000 0.934 313 E HN 0.297 nan 8.360 nan 0.000 0.452 314 K N 2.832 123.229 120.400 -0.005 0.000 2.502 314 K HA 0.261 4.580 4.320 -0.001 0.000 0.254 314 K C -1.427 175.167 176.600 -0.009 0.000 0.947 314 K CA -0.473 55.778 56.287 -0.059 0.000 0.834 314 K CB 1.175 33.705 32.500 0.048 0.000 1.112 314 K HN 0.546 nan 8.250 nan 0.000 0.427 315 S N 2.674 118.292 115.700 -0.137 0.000 2.627 315 S HA 0.733 5.203 4.470 -0.001 0.000 0.283 315 S C -1.358 173.225 174.600 -0.029 0.000 1.127 315 S CA -0.923 57.263 58.200 -0.025 0.000 0.863 315 S CB 1.201 64.388 63.200 -0.021 0.000 1.121 315 S HN 0.718 nan 8.310 nan 0.000 0.479 316 W N 1.228 122.465 121.300 -0.106 0.000 3.033 316 W HA 0.775 5.435 4.660 -0.001 0.000 0.336 316 W C -1.530 174.941 176.519 -0.080 0.000 1.173 316 W CA -0.658 56.657 57.345 -0.050 0.000 1.185 316 W CB 1.092 30.591 29.460 0.065 0.000 1.425 316 W HN 0.992 nan 8.180 nan 0.000 0.536 317 Q N 2.770 122.535 119.800 -0.058 0.000 2.389 317 Q HA 0.753 5.093 4.340 -0.001 0.000 0.277 317 Q C -1.684 174.440 176.000 0.206 0.000 1.082 317 Q CA -0.941 54.753 55.803 -0.182 0.000 0.810 317 Q CB 2.378 31.001 28.738 -0.192 0.000 1.374 317 Q HN 0.880 nan 8.270 nan 0.000 0.422 318 A N 3.618 126.556 122.820 0.196 0.000 2.343 318 A HA 0.744 5.064 4.320 -0.001 0.000 0.308 318 A C -1.296 176.419 177.584 0.219 0.000 1.092 318 A CA -0.623 51.593 52.037 0.298 0.000 0.751 318 A CB 1.519 20.756 19.000 0.395 0.000 1.203 318 A HN 0.706 nan 8.150 nan 0.000 0.452 319 R N 1.435 122.067 120.500 0.220 0.000 2.808 319 R HA 0.620 4.960 4.340 -0.001 0.000 0.272 319 R C -2.323 174.132 176.300 0.259 0.000 0.995 319 R CA -0.564 55.654 56.100 0.195 0.000 0.917 319 R CB 2.029 32.398 30.300 0.114 0.000 1.217 319 R HN 0.828 nan 8.270 nan 0.000 0.471 320 Y N 2.240 122.580 120.300 0.066 0.000 2.362 320 Y HA 0.363 4.913 4.550 -0.001 0.000 0.326 320 Y C -1.668 174.221 175.900 -0.018 0.000 1.083 320 Y CA -0.752 57.343 58.100 -0.008 0.000 1.073 320 Y CB 1.671 40.137 38.460 0.009 0.000 1.211 320 Y HN 0.568 nan 8.280 nan 0.000 0.433 321 D N 6.565 126.523 120.400 -0.737 0.000 2.252 321 D HA 0.422 5.062 4.640 -0.001 0.000 0.245 321 D C -1.246 174.486 176.300 -0.947 0.000 1.009 321 D CA -0.531 53.108 54.000 -0.602 0.000 0.870 321 D CB 3.080 43.690 40.800 -0.317 0.000 1.251 321 D HN 0.590 nan 8.370 nan 0.000 0.460 322 L N 2.088 122.986 121.223 -0.542 0.000 2.404 322 L HA 0.276 4.615 4.340 -0.001 0.000 0.272 322 L C -0.913 175.827 176.870 -0.216 0.000 0.980 322 L CA -0.588 54.023 54.840 -0.382 0.000 0.836 322 L CB 1.522 43.541 42.059 -0.067 0.000 1.238 322 L HN 0.189 nan 8.230 nan 0.000 0.408 323 N N 5.340 123.875 118.700 -0.275 0.000 2.645 323 N HA 0.065 4.804 4.740 -0.001 0.000 0.233 323 N C 0.685 175.995 175.510 -0.333 0.000 1.058 323 N CA -0.356 52.543 53.050 -0.252 0.000 0.942 323 N CB 0.965 39.307 38.487 -0.242 0.000 1.210 323 N HN 0.662 nan 8.380 nan 0.000 0.512 324 L N 2.258 123.339 121.223 -0.238 0.000 2.784 324 L HA -0.025 4.314 4.340 -0.001 0.000 0.247 324 L C 1.271 177.869 176.870 -0.454 0.000 1.162 324 L CA 0.730 55.398 54.840 -0.286 0.000 0.881 324 L CB -1.252 40.803 42.059 -0.007 0.000 1.032 324 L HN 0.430 nan 8.230 nan 0.000 0.446 325 A N -2.113 120.453 122.820 -0.424 0.000 2.275 325 A HA 0.068 4.388 4.320 -0.001 0.000 0.212 325 A C 2.011 179.385 177.584 -0.351 0.000 1.201 325 A CA 0.389 52.240 52.037 -0.310 0.000 0.843 325 A CB -0.004 18.889 19.000 -0.178 0.000 0.873 325 A HN 0.400 nan 8.150 nan 0.000 0.492 326 S N -0.979 114.354 115.700 -0.611 0.000 2.603 326 S HA 0.079 4.549 4.470 -0.001 0.000 0.220 326 S C 1.055 175.637 174.600 -0.030 0.000 0.967 326 S CA 0.425 58.443 58.200 -0.304 0.000 0.920 326 S CB -0.383 62.707 63.200 -0.183 0.000 0.773 326 S HN 0.816 nan 8.310 nan 0.000 0.529 327 Y N -0.042 120.258 120.300 0.000 0.000 2.472 327 Y HA 0.500 5.050 4.550 -0.001 0.000 0.288 327 Y C 1.966 177.874 175.900 0.014 0.000 1.154 327 Y CA -0.162 57.944 58.100 0.011 0.000 1.238 327 Y CB 0.002 38.471 38.460 0.015 0.000 1.287 327 Y HN 0.298 nan 8.280 nan 0.000 0.524 328 G N -0.386 108.467 108.800 0.089 0.000 3.431 328 G HA2 0.036 3.995 3.960 -0.001 0.000 0.152 328 G HA3 0.036 3.995 3.960 -0.001 0.000 0.152 328 G C -0.383 174.524 174.900 0.013 0.000 1.206 328 G CA -0.023 45.109 45.100 0.054 0.000 1.462 328 G HN -0.103 nan 8.290 nan 0.000 0.729 329 V N 2.869 122.810 119.914 0.046 0.000 5.242 329 V HA -0.049 4.071 4.120 -0.001 0.000 0.157 329 V C -1.945 174.176 176.094 0.045 0.000 0.770 329 V CA 0.325 62.663 62.300 0.063 0.000 0.637 329 V CB -2.246 29.610 31.823 0.055 0.000 0.272 329 V HN 0.302 nan 8.190 nan 0.000 0.311 330 P HA 0.316 nan 4.420 nan 0.000 0.271 330 P C 1.260 178.566 177.300 0.009 0.000 1.233 330 P CA 1.248 64.339 63.100 -0.015 0.000 0.789 330 P CB 0.554 32.241 31.700 -0.022 0.000 0.951 331 G N -0.441 108.333 108.800 -0.044 0.000 2.175 331 G HA2 -0.254 3.705 3.960 -0.001 0.000 0.265 331 G HA3 -0.254 3.705 3.960 -0.001 0.000 0.265 331 G C -0.265 174.655 174.900 0.033 0.000 0.979 331 G CA 0.181 45.240 45.100 -0.068 0.000 0.663 331 G HN 0.571 nan 8.290 nan 0.000 0.533 332 L N 1.492 122.752 121.223 0.061 0.000 2.298 332 L HA 0.842 5.182 4.340 -0.001 0.000 0.284 332 L C -0.070 176.673 176.870 -0.212 0.000 1.013 332 L CA -0.121 54.723 54.840 0.007 0.000 0.824 332 L CB 2.002 44.069 42.059 0.013 0.000 1.221 332 L HN 0.094 nan 8.230 nan 0.000 0.418 333 T N 4.113 118.425 114.554 -0.404 0.000 2.868 333 T HA 0.658 5.008 4.350 -0.001 0.000 0.306 333 T C -1.089 173.227 174.700 -0.640 0.000 1.224 333 T CA -0.251 61.616 62.100 -0.388 0.000 1.012 333 T CB 1.177 69.920 68.868 -0.207 0.000 1.221 333 T HN 0.283 nan 8.240 nan 0.000 0.499 337 R N 2.806 123.418 120.500 0.188 0.000 2.579 337 R HA 0.714 5.054 4.340 -0.001 0.000 0.260 337 R C -2.418 173.981 176.300 0.165 0.000 1.103 337 R CA -0.848 55.345 56.100 0.155 0.000 0.942 337 R CB 1.644 31.992 30.300 0.080 0.000 1.251 337 R HN 1.239 nan 8.270 nan 0.000 0.450 338 Y N 3.134 123.430 120.300 -0.007 0.000 2.409 338 Y HA 0.673 5.223 4.550 -0.001 0.000 0.343 338 Y C -1.473 174.261 175.900 -0.276 0.000 0.973 338 Y CA -1.192 56.868 58.100 -0.067 0.000 1.064 338 Y CB 1.558 40.004 38.460 -0.023 0.000 1.207 338 Y HN 0.648 nan 8.280 nan 0.000 0.452 339 I N 5.737 125.763 120.570 -0.906 0.000 2.545 339 I HA 0.376 4.546 4.170 -0.001 0.000 0.292 339 I C -0.926 174.545 176.117 -1.078 0.000 1.040 339 I CA -0.730 59.942 61.300 -1.046 0.000 1.068 339 I CB 1.990 39.199 38.000 -1.318 0.000 1.251 339 I HN 0.623 nan 8.210 nan 0.000 0.424 340 N N 3.261 121.363 118.700 -0.996 0.000 2.352 340 N HA 0.721 5.461 4.740 -0.001 0.000 0.291 340 N C -1.013 174.424 175.510 -0.123 0.000 1.040 340 N CA -0.271 52.452 53.050 -0.545 0.000 0.864 340 N CB 2.618 40.607 38.487 -0.830 0.000 1.440 340 N HN 0.853 nan 8.380 nan 0.000 0.483 341 G N 1.307 110.210 108.800 0.172 0.000 2.533 341 G HA2 0.680 4.639 3.960 -0.001 0.000 0.304 341 G HA3 0.680 4.639 3.960 -0.001 0.000 0.304 341 G C -1.094 174.001 174.900 0.324 0.000 1.263 341 G CA -0.481 44.823 45.100 0.340 0.000 0.964 341 G HN 0.716 nan 8.290 nan 0.000 0.479 342 K N -0.909 119.625 120.400 0.224 0.000 2.644 342 K HA 0.491 4.811 4.320 -0.001 0.000 0.284 342 K C -0.858 175.797 176.600 0.092 0.000 1.023 342 K CA -0.343 56.039 56.287 0.158 0.000 0.809 342 K CB 0.878 33.477 32.500 0.165 0.000 1.504 342 K HN 0.341 nan 8.250 nan 0.000 0.365 343 D N -0.330 120.112 120.400 0.069 0.000 3.079 343 D HA -0.176 4.463 4.640 -0.001 0.000 0.214 343 D C -0.278 176.020 176.300 -0.003 0.000 1.145 343 D CA 1.450 55.477 54.000 0.044 0.000 0.958 343 D CB -1.048 39.790 40.800 0.062 0.000 1.117 343 D HN 0.561 nan 8.370 nan 0.000 0.416 344 I N 0.402 120.950 120.570 -0.037 0.000 2.363 344 I HA 0.255 4.425 4.170 -0.001 0.000 0.292 344 I C -0.471 175.576 176.117 -0.117 0.000 1.075 344 I CA -0.117 61.101 61.300 -0.136 0.000 1.333 344 I CB 0.595 38.461 38.000 -0.225 0.000 1.415 344 I HN -0.160 nan 8.210 nan 0.000 0.502 345 D N 4.980 125.303 120.400 -0.128 0.000 2.505 345 D HA 0.442 5.081 4.640 -0.001 0.000 0.250 345 D C 0.398 176.646 176.300 -0.087 0.000 1.164 345 D CA -0.484 53.474 54.000 -0.070 0.000 0.870 345 D CB 1.768 42.552 40.800 -0.027 0.000 1.160 345 D HN 0.637 nan 8.370 nan 0.000 0.549 346 G N 2.076 110.861 108.800 -0.024 0.000 3.609 346 G HA2 0.043 4.003 3.960 -0.001 0.000 0.280 346 G HA3 0.043 4.003 3.960 -0.001 0.000 0.280 346 G C 1.043 175.979 174.900 0.061 0.000 1.155 346 G CA 0.280 45.398 45.100 0.030 0.000 0.876 346 G HN 0.531 nan 8.290 nan 0.000 0.535 347 T N -2.315 112.261 114.554 0.035 0.000 3.051 347 T HA 0.245 4.594 4.350 -0.001 0.000 0.255 347 T C 1.173 175.890 174.700 0.029 0.000 1.085 347 T CA 0.088 62.212 62.100 0.041 0.000 1.109 347 T CB 0.409 69.298 68.868 0.036 0.000 0.921 347 T HN 0.196 nan 8.240 nan 0.000 0.488 351 D N 1.106 121.539 120.400 0.055 0.000 2.149 351 D HA -0.101 4.539 4.640 -0.001 0.000 0.198 351 D C 1.464 177.798 176.300 0.056 0.000 0.990 351 D CA 2.001 56.031 54.000 0.050 0.000 0.839 351 D CB -0.148 40.676 40.800 0.040 0.000 0.948 351 D HN 0.536 nan 8.370 nan 0.000 0.460 352 N N 0.157 118.895 118.700 0.063 0.000 2.270 352 N HA -0.076 4.664 4.740 -0.001 0.000 0.181 352 N C 0.266 175.824 175.510 0.079 0.000 1.016 352 N CA 0.367 53.454 53.050 0.063 0.000 0.870 352 N CB -0.460 38.065 38.487 0.064 0.000 0.979 352 N HN 0.040 nan 8.380 nan 0.000 0.431 353 N N 1.454 120.229 118.700 0.125 0.000 3.007 353 N HA -0.043 4.696 4.740 -0.001 0.000 0.329 353 N C 0.609 176.198 175.510 0.131 0.000 1.209 353 N CA 0.039 53.206 53.050 0.196 0.000 1.176 353 N CB 0.018 38.681 38.487 0.294 0.000 1.426 353 N HN 0.162 nan 8.380 nan 0.000 0.554 354 V N 0.157 120.102 119.914 0.052 0.000 2.295 354 V HA -0.203 3.916 4.120 -0.001 0.000 0.246 354 V C 2.442 178.535 176.094 -0.001 0.000 1.049 354 V CA 2.273 64.586 62.300 0.022 0.000 1.024 354 V CB -0.839 30.981 31.823 -0.005 0.000 0.648 354 V HN 0.489 nan 8.190 nan 0.000 0.447 355 G N -1.971 106.781 108.800 -0.079 0.000 2.408 355 G HA2 -0.217 3.743 3.960 -0.001 0.000 0.217 355 G HA3 -0.217 3.743 3.960 -0.001 0.000 0.217 355 G C 1.497 176.377 174.900 -0.034 0.000 1.150 355 G CA 0.642 45.665 45.100 -0.129 0.000 0.776 355 G HN 0.543 nan 8.290 nan 0.000 0.542 356 Y N 0.656 121.023 120.300 0.112 0.000 2.163 356 Y HA -0.006 4.544 4.550 -0.001 0.000 0.288 356 Y C 2.963 178.960 175.900 0.162 0.000 1.136 356 Y CA 1.147 59.349 58.100 0.169 0.000 1.147 356 Y CB 0.055 38.601 38.460 0.143 0.000 0.987 356 Y HN 0.046 nan 8.280 nan 0.000 0.509 357 K N 0.201 120.759 120.400 0.265 0.000 2.280 357 K HA -0.196 4.123 4.320 -0.001 0.000 0.202 357 K C 1.323 177.999 176.600 0.126 0.000 1.047 357 K CA 1.352 57.745 56.287 0.177 0.000 0.942 357 K CB -0.284 32.288 32.500 0.120 0.000 0.739 357 K HN 0.244 nan 8.250 nan 0.000 0.457 358 N N -0.117 118.642 118.700 0.097 0.000 2.398 358 N HA -0.127 4.613 4.740 -0.001 0.000 0.188 358 N C 1.176 176.690 175.510 0.007 0.000 1.122 358 N CA 0.290 53.358 53.050 0.029 0.000 0.866 358 N CB -0.005 38.473 38.487 -0.015 0.000 0.970 358 N HN 0.128 nan 8.380 nan 0.000 0.462 359 Y N 0.136 120.400 120.300 -0.060 0.000 2.286 359 Y HA 0.217 4.767 4.550 -0.001 0.000 0.293 359 Y C 1.648 177.392 175.900 -0.261 0.000 1.124 359 Y CA 1.483 59.476 58.100 -0.178 0.000 1.178 359 Y CB -0.028 38.284 38.460 -0.246 0.000 1.010 359 Y HN 0.166 nan 8.280 nan 0.000 0.536 360 G N -1.638 107.202 108.800 0.066 0.000 2.143 360 G HA2 -0.260 3.700 3.960 -0.001 0.000 0.175 360 G HA3 -0.260 3.700 3.960 -0.001 0.000 0.175 360 G C -0.356 174.575 174.900 0.051 0.000 1.004 360 G CA -0.286 44.835 45.100 0.035 0.000 0.671 360 G HN 0.336 nan 8.290 nan 0.000 0.512 361 Y N 1.172 121.550 120.300 0.131 0.000 2.465 361 Y HA 0.376 4.926 4.550 -0.001 0.000 0.331 361 Y C 1.692 177.605 175.900 0.021 0.000 1.102 361 Y CA 0.202 58.317 58.100 0.026 0.000 1.358 361 Y CB 0.899 39.325 38.460 -0.057 0.000 1.213 361 Y HN 0.278 nan 8.280 nan 0.000 0.525 362 G N 2.102 111.018 108.800 0.193 0.000 2.553 362 G HA2 0.012 3.972 3.960 -0.001 0.000 0.278 362 G HA3 0.012 3.972 3.960 -0.001 0.000 0.278 362 G C 0.573 175.520 174.900 0.078 0.000 1.349 362 G CA -0.348 44.818 45.100 0.110 0.000 1.037 362 G HN 0.760 nan 8.290 nan 0.000 0.508 363 E N -1.594 118.640 120.200 0.055 0.000 2.086 363 E HA -0.046 4.304 4.350 -0.001 0.000 0.190 363 E C -0.060 176.558 176.600 0.029 0.000 0.975 363 E CA 0.689 57.112 56.400 0.038 0.000 0.813 363 E CB 0.254 29.976 29.700 0.037 0.000 0.768 363 E HN 0.308 nan 8.360 nan 0.000 0.457 364 D N 0.251 120.672 120.400 0.036 0.000 2.739 364 D HA 0.257 4.897 4.640 -0.001 0.000 0.335 364 D C -0.628 175.697 176.300 0.042 0.000 1.216 364 D CA -0.165 53.856 54.000 0.036 0.000 0.808 364 D CB 0.554 41.378 40.800 0.041 0.000 1.121 364 D HN 0.222 nan 8.370 nan 0.000 0.499 365 G N 1.474 110.292 108.800 0.031 0.000 2.537 365 G HA2 0.589 4.548 3.960 -0.001 0.000 0.273 365 G HA3 0.589 4.548 3.960 -0.001 0.000 0.273 365 G C -0.485 174.436 174.900 0.036 0.000 1.189 365 G CA -0.437 44.683 45.100 0.032 0.000 0.881 365 G HN 0.349 nan 8.290 nan 0.000 0.535 366 K N -0.346 120.089 120.400 0.057 0.000 2.660 366 K HA 0.481 4.801 4.320 -0.001 0.000 0.285 366 K C -1.374 175.362 176.600 0.226 0.000 0.997 366 K CA -1.043 55.333 56.287 0.148 0.000 0.861 366 K CB 1.420 34.017 32.500 0.161 0.000 1.469 366 K HN 1.065 nan 8.250 nan 0.000 0.395 367 H N -1.578 117.524 119.070 0.053 0.000 2.917 367 H HA 0.528 5.083 4.556 -0.001 0.000 0.299 367 H C -1.529 173.848 175.328 0.081 0.000 1.418 367 H CA -1.200 54.834 56.048 -0.025 0.000 1.138 367 H CB 1.760 31.388 29.762 -0.223 0.000 1.830 367 H HN 0.907 nan 8.280 nan 0.000 0.514 368 H N -0.382 118.530 119.070 -0.263 0.000 2.996 368 H HA 0.537 5.093 4.556 -0.001 0.000 0.368 368 H C -1.495 173.681 175.328 -0.254 0.000 1.185 368 H CA -0.847 55.000 56.048 -0.335 0.000 1.160 368 H CB 2.684 32.249 29.762 -0.329 0.000 1.820 368 H HN 0.918 nan 8.280 nan 0.000 0.547 369 E N 1.362 121.449 120.200 -0.187 0.000 2.317 369 E HA 0.435 4.785 4.350 -0.001 0.000 0.270 369 E C -1.369 175.203 176.600 -0.047 0.000 0.885 369 E CA -0.802 55.614 56.400 0.026 0.000 0.760 369 E CB 2.893 32.845 29.700 0.420 0.000 1.227 369 E HN 0.700 nan 8.360 nan 0.000 0.434 370 T N 2.366 117.032 114.554 0.186 0.000 2.881 370 T HA 0.474 4.824 4.350 -0.001 0.000 0.290 370 T C -1.351 173.575 174.700 0.376 0.000 1.000 370 T CA -0.622 61.656 62.100 0.298 0.000 0.978 370 T CB 0.613 69.738 68.868 0.428 0.000 0.997 370 T HN 0.558 nan 8.240 nan 0.000 0.443 371 N N 3.157 122.023 118.700 0.276 0.000 2.284 371 N HA 0.636 5.376 4.740 -0.001 0.000 0.300 371 N C -1.731 173.932 175.510 0.254 0.000 1.047 371 N CA -0.842 52.341 53.050 0.222 0.000 0.821 371 N CB 2.058 40.615 38.487 0.116 0.000 1.337 371 N HN 0.379 nan 8.380 nan 0.000 0.482 372 L N 1.828 123.205 121.223 0.257 0.000 2.349 372 L HA 0.440 4.780 4.340 -0.001 0.000 0.278 372 L C -0.836 176.142 176.870 0.179 0.000 0.996 372 L CA -0.321 54.682 54.840 0.272 0.000 0.825 372 L CB 1.405 43.711 42.059 0.412 0.000 1.243 372 L HN 0.614 nan 8.230 nan 0.000 0.412 373 E N 3.969 124.275 120.200 0.176 0.000 2.272 373 E HA 0.842 5.192 4.350 -0.001 0.000 0.269 373 E C -1.819 174.880 176.600 0.164 0.000 0.877 373 E CA -0.794 55.679 56.400 0.122 0.000 0.755 373 E CB 1.918 31.653 29.700 0.059 0.000 1.192 373 E HN 0.781 nan 8.360 nan 0.000 0.422 374 A N 4.218 127.106 122.820 0.112 0.000 2.435 374 A HA 0.730 5.049 4.320 -0.001 0.000 0.304 374 A C -1.269 176.282 177.584 -0.055 0.000 1.064 374 A CA -0.733 51.314 52.037 0.016 0.000 0.727 374 A CB 1.751 20.851 19.000 0.167 0.000 1.284 374 A HN 0.516 nan 8.150 nan 0.000 0.415 375 K N 0.955 121.258 120.400 -0.162 0.000 2.565 375 K HA 0.459 4.779 4.320 -0.001 0.000 0.251 375 K C -2.533 174.073 176.600 0.010 0.000 0.956 375 K CA -0.463 55.797 56.287 -0.045 0.000 0.809 375 K CB 1.811 34.279 32.500 -0.053 0.000 1.267 375 K HN 0.716 nan 8.250 nan 0.000 0.438 376 Y N 3.592 123.874 120.300 -0.030 0.000 2.338 376 Y HA 0.411 4.961 4.550 -0.001 0.000 0.333 376 Y C -1.521 174.425 175.900 0.077 0.000 0.968 376 Y CA -0.789 57.302 58.100 -0.015 0.000 1.123 376 Y CB 1.505 39.946 38.460 -0.031 0.000 1.165 376 Y HN 0.206 nan 8.280 nan 0.000 0.452 377 V N 7.206 126.794 119.914 -0.545 0.000 2.293 377 V HA 0.193 4.313 4.120 -0.001 0.000 0.275 377 V C -0.290 175.354 176.094 -0.751 0.000 1.021 377 V CA -1.160 60.858 62.300 -0.470 0.000 0.815 377 V CB 0.915 32.604 31.823 -0.223 0.000 1.025 377 V HN 0.639 nan 8.190 nan 0.000 0.448 378 V N 5.031 124.501 119.914 -0.741 0.000 2.699 378 V HA -0.152 3.968 4.120 -0.001 0.000 0.296 378 V C 1.797 177.752 176.094 -0.231 0.000 1.030 378 V CA 0.784 62.809 62.300 -0.458 0.000 1.219 378 V CB 0.153 31.897 31.823 -0.131 0.000 0.848 378 V HN 1.008 nan 8.190 nan 0.000 0.468 379 Q N 3.138 122.848 119.800 -0.150 0.000 2.291 379 Q HA -0.066 4.274 4.340 -0.001 0.000 0.205 379 Q C 0.607 176.597 176.000 -0.017 0.000 0.970 379 Q CA 1.216 56.982 55.803 -0.061 0.000 0.876 379 Q CB 0.397 29.129 28.738 -0.009 0.000 0.935 379 Q HN 1.048 nan 8.270 nan 0.000 0.455 380 S N -2.920 112.782 115.700 0.003 0.000 2.669 380 S HA 0.582 5.051 4.470 -0.001 0.000 0.304 380 S C -0.436 174.182 174.600 0.030 0.000 1.021 380 S CA -0.366 57.845 58.200 0.018 0.000 0.854 380 S CB 1.152 64.364 63.200 0.021 0.000 1.048 380 S HN 0.478 nan 8.310 nan 0.000 0.452 381 G N 1.969 110.788 108.800 0.033 0.000 2.357 381 G HA2 0.365 4.325 3.960 -0.001 0.000 0.289 381 G HA3 0.365 4.325 3.960 -0.001 0.000 0.289 381 G C -2.807 172.117 174.900 0.040 0.000 1.302 381 G CA -0.106 45.015 45.100 0.036 0.000 0.936 381 G HN 0.771 nan 8.290 nan 0.000 0.513 382 P HA 0.225 nan 4.420 nan 0.000 0.249 382 P C 0.572 177.889 177.300 0.028 0.000 1.227 382 P CA 1.653 64.777 63.100 0.041 0.000 0.753 382 P CB 0.106 31.827 31.700 0.035 0.000 0.966 383 A N -0.558 122.264 122.820 0.004 0.000 2.683 383 A HA 0.213 4.533 4.320 -0.001 0.000 0.207 383 A C 0.238 177.777 177.584 -0.074 0.000 0.945 383 A CA -0.537 51.440 52.037 -0.101 0.000 1.233 383 A CB -0.374 18.554 19.000 -0.121 0.000 1.227 383 A HN 0.096 nan 8.150 nan 0.000 0.470 384 K N 1.759 122.173 120.400 0.024 0.000 2.447 384 K HA 0.311 4.630 4.320 -0.001 0.000 0.281 384 K C 0.408 177.045 176.600 0.062 0.000 1.031 384 K CA 1.195 57.499 56.287 0.030 0.000 1.019 384 K CB 0.153 32.677 32.500 0.041 0.000 0.918 384 K HN 0.736 nan 8.250 nan 0.000 0.476 385 D N 2.089 122.482 120.400 -0.012 0.000 2.746 385 D HA -0.221 4.419 4.640 -0.001 0.000 0.236 385 D C -1.220 175.105 176.300 0.042 0.000 1.129 385 D CA 1.042 55.032 54.000 -0.017 0.000 0.691 385 D CB -1.758 39.041 40.800 -0.002 0.000 1.077 385 D HN 0.422 nan 8.370 nan 0.000 0.432 386 L N -0.264 120.933 121.223 -0.043 0.000 2.265 386 L HA 0.633 4.973 4.340 -0.001 0.000 0.288 386 L C -0.163 176.633 176.870 -0.124 0.000 1.058 386 L CA -0.233 54.530 54.840 -0.129 0.000 0.809 386 L CB 1.618 43.459 42.059 -0.365 0.000 1.179 386 L HN 0.271 nan 8.230 nan 0.000 0.429 387 S N 4.589 120.205 115.700 -0.140 0.000 2.525 387 S HA 0.723 5.193 4.470 -0.001 0.000 0.290 387 S C -0.904 173.591 174.600 -0.176 0.000 1.152 387 S CA -0.420 57.723 58.200 -0.094 0.000 1.072 387 S CB 0.328 63.491 63.200 -0.061 0.000 1.027 387 S HN 0.442 nan 8.310 nan 0.000 0.500 388 F N 2.991 122.944 119.950 0.005 0.000 2.507 388 F HA 0.601 5.128 4.527 -0.001 0.000 0.325 388 F C 0.417 176.231 175.800 0.025 0.000 1.116 388 F CA -0.728 57.299 58.000 0.045 0.000 0.930 388 F CB 1.780 40.838 39.000 0.097 0.000 1.146 388 F HN 0.529 nan 8.300 nan 0.000 0.447 389 R N 4.517 125.121 120.500 0.174 0.000 2.510 389 R HA 0.598 4.937 4.340 -0.001 0.000 0.294 389 R C -2.050 174.255 176.300 0.008 0.000 1.056 389 R CA -0.380 55.763 56.100 0.072 0.000 0.918 389 R CB 0.965 31.278 30.300 0.022 0.000 1.187 389 R HN 0.765 nan 8.270 nan 0.000 0.437 390 I N 4.817 125.388 120.570 0.003 0.000 2.321 390 I HA 0.393 4.563 4.170 -0.001 0.000 0.291 390 I C 0.113 176.153 176.117 -0.128 0.000 0.998 390 I CA -0.703 60.538 61.300 -0.097 0.000 1.227 390 I CB 1.513 39.567 38.000 0.090 0.000 1.368 390 I HN 0.481 nan 8.210 nan 0.000 0.466 391 R N 5.858 126.168 120.500 -0.316 0.000 2.363 391 R HA 0.324 4.663 4.340 -0.001 0.000 0.297 391 R C -0.750 175.388 176.300 -0.272 0.000 1.208 391 R CA -0.608 55.364 56.100 -0.213 0.000 1.121 391 R CB 1.598 31.798 30.300 -0.167 0.000 1.124 391 R HN 0.561 nan 8.270 nan 0.000 0.561 392 Q N 1.660 121.373 119.800 -0.146 0.000 2.222 392 Q HA 0.697 5.036 4.340 -0.001 0.000 0.252 392 Q C -1.231 174.534 176.000 -0.392 0.000 0.926 392 Q CA -0.410 55.232 55.803 -0.269 0.000 0.899 392 Q CB 1.778 30.367 28.738 -0.247 0.000 1.250 392 Q HN 0.676 nan 8.270 nan 0.000 0.441 393 A N 3.374 125.829 122.820 -0.608 0.000 2.515 393 A HA 0.704 5.023 4.320 -0.001 0.000 0.298 393 A C -2.001 175.223 177.584 -0.600 0.000 1.059 393 A CA -0.622 51.186 52.037 -0.382 0.000 0.698 393 A CB 1.351 20.280 19.000 -0.119 0.000 1.289 393 A HN 0.730 nan 8.150 nan 0.000 0.404 394 W N 1.414 122.737 121.300 0.038 0.000 2.647 394 W HA 0.405 5.065 4.660 -0.001 0.000 0.328 394 W C -0.813 175.699 176.519 -0.011 0.000 1.018 394 W CA -0.323 57.023 57.345 0.002 0.000 1.245 394 W CB 1.782 31.256 29.460 0.024 0.000 1.356 394 W HN 0.961 nan 8.180 nan 0.000 0.443 395 H N 3.060 122.120 119.070 -0.016 0.000 2.495 395 H HA 0.601 5.157 4.556 -0.001 0.000 0.348 395 H C -0.682 174.551 175.328 -0.157 0.000 1.113 395 H CA -0.219 55.751 56.048 -0.130 0.000 1.195 395 H CB 1.013 30.627 29.762 -0.248 0.000 1.521 395 H HN 0.111 nan 8.280 nan 0.000 0.509 396 R N 3.148 123.143 120.500 -0.842 0.000 2.574 396 R HA 0.769 5.108 4.340 -0.001 0.000 0.288 396 R C -1.465 174.491 176.300 -0.573 0.000 1.004 396 R CA -0.773 54.982 56.100 -0.575 0.000 0.895 396 R CB 1.642 31.668 30.300 -0.457 0.000 1.191 396 R HN 0.720 nan 8.270 nan 0.000 0.444 397 A N 2.252 124.930 122.820 -0.235 0.000 2.556 397 A HA 0.588 4.907 4.320 -0.001 0.000 0.294 397 A C -0.752 176.849 177.584 0.028 0.000 1.091 397 A CA -0.927 51.077 52.037 -0.054 0.000 0.704 397 A CB 1.537 20.550 19.000 0.022 0.000 1.300 397 A HN 0.754 nan 8.150 nan 0.000 0.406 398 N N 0.541 119.277 118.700 0.060 0.000 2.408 398 N HA 0.471 5.210 4.740 -0.001 0.000 0.260 398 N C 1.016 176.559 175.510 0.056 0.000 1.242 398 N CA 0.078 53.164 53.050 0.060 0.000 0.959 398 N CB 0.661 39.188 38.487 0.068 0.000 1.201 398 N HN 0.790 nan 8.380 nan 0.000 0.511 399 A N 0.003 122.855 122.820 0.053 0.000 1.978 399 A HA -0.202 4.117 4.320 -0.001 0.000 0.220 399 A C 1.221 178.843 177.584 0.064 0.000 1.170 399 A CA 1.741 53.810 52.037 0.053 0.000 0.636 399 A CB -0.842 18.185 19.000 0.045 0.000 0.810 399 A HN 0.754 nan 8.150 nan 0.000 0.448 400 D N -0.881 119.557 120.400 0.065 0.000 2.309 400 D HA -0.130 4.510 4.640 -0.001 0.000 0.212 400 D C 1.952 178.313 176.300 0.103 0.000 0.968 400 D CA 0.947 54.994 54.000 0.079 0.000 0.882 400 D CB -0.195 40.644 40.800 0.065 0.000 0.918 400 D HN 0.495 nan 8.370 nan 0.000 0.503 401 Q N -0.126 119.717 119.800 0.071 0.000 2.119 401 Q HA -0.095 4.245 4.340 -0.001 0.000 0.201 401 Q C 1.529 177.617 176.000 0.147 0.000 0.972 401 Q CA 1.798 57.623 55.803 0.037 0.000 0.847 401 Q CB 0.145 28.830 28.738 -0.089 0.000 0.903 401 Q HN 0.349 nan 8.270 nan 0.000 0.433 402 G N 0.299 109.172 108.800 0.122 0.000 2.475 402 G HA2 -0.290 3.670 3.960 -0.001 0.000 0.209 402 G HA3 -0.290 3.670 3.960 -0.001 0.000 0.209 402 G C 0.669 175.654 174.900 0.142 0.000 1.127 402 G CA 0.221 45.390 45.100 0.116 0.000 0.681 402 G HN 0.452 nan 8.290 nan 0.000 0.517 403 E N 1.976 122.298 120.200 0.203 0.000 2.438 403 E HA 0.424 4.774 4.350 -0.001 0.000 0.192 403 E C 1.562 178.311 176.600 0.248 0.000 1.110 403 E CA 0.317 56.860 56.400 0.238 0.000 0.893 403 E CB -0.172 29.689 29.700 0.268 0.000 0.990 403 E HN 1.272 nan 8.360 nan 0.000 0.490 404 G N 1.728 110.638 108.800 0.183 0.000 2.894 404 G HA2 -0.286 3.674 3.960 -0.001 0.000 0.562 404 G HA3 -0.286 3.674 3.960 -0.001 0.000 0.562 404 G C -0.583 174.410 174.900 0.155 0.000 1.424 404 G CA -0.423 44.758 45.100 0.134 0.000 0.958 404 G HN 0.231 nan 8.290 nan 0.000 0.555 405 D N 1.664 122.100 120.400 0.061 0.000 2.343 405 D HA 0.412 5.052 4.640 -0.001 0.000 0.255 405 D C 0.802 177.087 176.300 -0.025 0.000 1.187 405 D CA 0.529 54.539 54.000 0.017 0.000 0.875 405 D CB 1.122 41.923 40.800 0.002 0.000 1.136 405 D HN 0.370 nan 8.370 nan 0.000 0.469 406 Q N 1.488 121.240 119.800 -0.080 0.000 2.687 406 Q HA 0.480 4.820 4.340 -0.001 0.000 0.305 406 Q C -0.842 175.047 176.000 -0.185 0.000 1.006 406 Q CA -0.939 54.734 55.803 -0.216 0.000 0.763 406 Q CB 2.314 30.702 28.738 -0.583 0.000 1.506 406 Q HN 0.561 nan 8.270 nan 0.000 0.459 407 N N -0.572 117.976 118.700 -0.253 0.000 3.429 407 N HA 0.052 4.791 4.740 -0.001 0.000 0.221 407 N C -1.355 173.942 175.510 -0.356 0.000 1.195 407 N CA -0.439 52.423 53.050 -0.313 0.000 0.938 407 N CB 0.716 39.080 38.487 -0.205 0.000 1.609 407 N HN 0.608 nan 8.380 nan 0.000 0.704 408 E N 1.059 121.029 120.200 -0.382 0.000 2.221 408 E HA 0.657 5.007 4.350 -0.001 0.000 0.268 408 E C -1.479 174.888 176.600 -0.388 0.000 0.933 408 E CA -0.863 55.290 56.400 -0.411 0.000 0.809 408 E CB 2.077 31.535 29.700 -0.404 0.000 1.190 408 E HN 0.292 nan 8.360 nan 0.000 0.406 409 F N 1.715 121.295 119.950 -0.616 0.000 2.507 409 F HA 0.499 5.026 4.527 -0.001 0.000 0.325 409 F C -0.879 174.558 175.800 -0.605 0.000 1.116 409 F CA -0.765 56.914 58.000 -0.536 0.000 0.930 409 F CB 1.624 40.341 39.000 -0.472 0.000 1.146 409 F HN 0.426 nan 8.300 nan 0.000 0.447 410 R N 6.972 126.827 120.500 -1.074 0.000 2.451 410 R HA 0.456 4.795 4.340 -0.001 0.000 0.307 410 R C -1.729 174.030 176.300 -0.901 0.000 0.965 410 R CA -0.974 54.625 56.100 -0.835 0.000 0.865 410 R CB 2.005 32.063 30.300 -0.403 0.000 1.174 410 R HN 0.547 nan 8.270 nan 0.000 0.455 411 L N 5.790 126.617 121.223 -0.660 0.000 2.307 411 L HA 0.600 4.940 4.340 -0.001 0.000 0.284 411 L C -0.993 175.849 176.870 -0.046 0.000 1.023 411 L CA -0.435 54.247 54.840 -0.264 0.000 0.810 411 L CB 1.268 43.394 42.059 0.112 0.000 1.231 411 L HN 0.700 nan 8.230 nan 0.000 0.423 412 I N 6.123 126.707 120.570 0.022 0.000 2.512 412 I HA 0.297 4.466 4.170 -0.001 0.000 0.287 412 I C -0.435 175.699 176.117 0.027 0.000 1.069 412 I CA -0.818 60.534 61.300 0.085 0.000 1.056 412 I CB 2.209 40.273 38.000 0.107 0.000 1.229 412 I HN 0.398 nan 8.210 nan 0.000 0.429 413 V N 1.776 121.676 119.914 -0.023 0.000 2.409 413 V HA 0.668 4.788 4.120 -0.001 0.000 0.291 413 V C -0.990 175.003 176.094 -0.168 0.000 1.020 413 V CA -0.209 61.957 62.300 -0.222 0.000 0.848 413 V CB 1.717 33.305 31.823 -0.393 0.000 0.990 413 V HN 0.504 nan 8.190 nan 0.000 0.430 414 D N 3.583 123.881 120.400 -0.170 0.000 2.342 414 D HA 0.522 5.161 4.640 -0.001 0.000 0.243 414 D C -1.350 174.953 176.300 0.005 0.000 1.019 414 D CA 0.017 53.969 54.000 -0.080 0.000 0.864 414 D CB 2.205 42.969 40.800 -0.060 0.000 1.315 414 D HN 0.857 nan 8.370 nan 0.000 0.468 415 Y N 1.927 122.150 120.300 -0.128 0.000 2.287 415 Y HA 0.246 4.796 4.550 -0.001 0.000 0.325 415 Y C -2.709 173.159 175.900 -0.053 0.000 1.139 415 Y CA -2.031 56.013 58.100 -0.093 0.000 1.167 415 Y CB 2.141 40.549 38.460 -0.087 0.000 1.158 415 Y HN 0.185 nan 8.280 nan 0.000 0.434 416 P HA 0.138 nan 4.420 nan 0.000 0.278 416 P C -1.181 175.846 177.300 -0.455 0.000 1.238 416 P CA -0.309 62.650 63.100 -0.234 0.000 0.794 416 P CB 2.070 33.700 31.700 -0.116 0.000 0.955 417 L N 2.038 123.096 121.223 -0.275 0.000 2.417 417 L HA 0.223 4.562 4.340 -0.001 0.000 0.259 417 L C 0.553 177.352 176.870 -0.118 0.000 1.023 417 L CA -0.315 54.379 54.840 -0.242 0.000 0.901 417 L CB 0.831 42.789 42.059 -0.169 0.000 1.227 417 L HN 0.425 nan 8.230 nan 0.000 0.454 418 S N 2.418 118.056 115.700 -0.103 0.000 2.562 418 S HA 0.455 4.925 4.470 -0.001 0.000 0.281 418 S C 1.058 175.638 174.600 -0.034 0.000 1.333 418 S CA -0.060 58.109 58.200 -0.051 0.000 1.052 418 S CB 0.718 63.894 63.200 -0.040 0.000 0.884 418 S HN 0.503 nan 8.310 nan 0.000 0.506 419 I N 3.238 123.800 120.570 -0.013 0.000 3.818 419 I HA 0.108 4.278 4.170 -0.001 0.000 0.242 419 I C 1.507 177.627 176.117 0.005 0.000 1.111 419 I CA 0.025 61.323 61.300 -0.003 0.000 1.576 419 I CB -0.190 37.814 38.000 0.006 0.000 1.572 419 I HN 0.555 nan 8.210 nan 0.000 0.450 420 L N 0.395 121.628 121.223 0.016 0.000 2.084 420 L HA 0.068 4.408 4.340 -0.001 0.000 0.202 420 L C 0.864 177.737 176.870 0.004 0.000 1.074 420 L CA 1.142 55.992 54.840 0.017 0.000 0.757 420 L CB -0.904 41.176 42.059 0.036 0.000 0.918 420 L HN 0.635 nan 8.230 nan 0.000 0.444 421 H N -1.883 117.186 119.070 -0.002 0.000 3.006 421 H HA -0.015 4.540 4.556 -0.001 0.000 0.340 421 H C -0.001 175.322 175.328 -0.008 0.000 1.118 421 H CA 0.697 56.740 56.048 -0.007 0.000 1.110 421 H CB -2.707 nan 29.762 nan 0.000 1.608 421 H HN 0.744 nan 8.280 nan 0.000 0.395 422 H N -2.691 116.367 119.070 -0.020 0.000 3.690 422 H HA 1.000 5.556 4.556 -0.001 0.000 0.330 422 H C 1.012 176.335 175.328 -0.009 0.000 1.693 422 H CA 1.884 57.921 56.048 -0.018 0.000 1.349 422 H CB -0.312 nan 29.762 nan 0.000 1.539 422 H HN 1.813 nan 8.280 nan 0.000 0.757 423 H N -4.351 114.716 119.070 -0.004 0.000 2.607 423 H HA 0.503 5.059 4.556 -0.001 0.000 0.293 423 H C 2.090 177.428 175.328 0.017 0.000 1.262 423 H CA 3.854 59.923 56.048 0.035 0.000 1.854 423 H CB -0.800 28.996 29.762 0.057 0.000 1.508 423 H HN 2.300 nan 8.280 nan 0.000 0.613 424 H N -1.337 117.718 119.070 -0.025 0.000 4.345 424 H HA -0.178 4.378 4.556 -0.001 0.000 0.114 424 H C 1.595 176.805 175.328 -0.197 0.000 0.634 424 H CA 2.247 58.219 56.048 -0.125 0.000 1.188 424 H CB -2.305 27.292 29.762 -0.276 0.000 0.541 424 H HN 0.862 nan 8.280 nan 0.000 0.669 425 H N -1.184 117.936 119.070 0.083 0.000 2.772 425 H HA 0.507 5.063 4.556 -0.001 0.000 0.222 425 H C 1.406 176.769 175.328 0.059 0.000 1.135 425 H CA 1.971 58.067 56.048 0.080 0.000 1.513 425 H CB 0.066 29.866 29.762 0.063 0.000 1.377 425 H HN 2.022 nan 8.280 nan 0.000 0.524 426 H N -1.785 117.401 119.070 0.193 0.000 4.624 426 H HA 0.175 4.730 4.556 -0.001 0.000 0.308 426 H C -0.411 174.971 175.328 0.091 0.000 0.677 426 H CA 0.900 57.013 56.048 0.108 0.000 0.838 426 H CB -2.447 nan 29.762 nan 0.000 1.079 426 H HN 1.046 nan 8.280 nan 0.000 0.326 427 H N -0.767 118.341 119.070 0.065 0.000 2.713 427 H HA 1.095 5.650 4.556 -0.001 0.000 0.340 427 H C 0.547 175.899 175.328 0.040 0.000 1.271 427 H CA 1.236 57.314 56.048 0.051 0.000 1.306 427 H CB 0.233 30.020 29.762 0.041 0.000 1.839 427 H HN 2.360 nan 8.280 nan 0.000 0.627 428 H N 0.000 119.090 119.070 0.034 0.000 2.539 428 H HA 0.000 4.556 4.556 -0.001 0.000 0.296 428 H CA 0.000 56.065 56.048 0.028 0.000 1.023 428 H CB 0.000 29.778 29.762 0.027 0.000 1.292 428 H HN 0.000 nan 8.280 nan 0.000 0.496