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 2b3f_1_B DATA FIRST_RESID 1 DATA SEQUENCE MKLEIFSWWA GDEGPALEAL IRLYKQKYPG VEVINATVTG GAGVNARAVL DATA SEQUENCE KTRMLGGDPP DTFQVHAGME LIGTWVVANR MEDLSALFRQ EGWLQAFPKG DATA SEQUENCE LIDLISYKGG IWSVPVNIHR SNVMWYLPAK LKGWGVNPPR TWDKFLATCQ DATA SEQUENCE TLKQKGLEAP LALGENWTQQ HLWESVALAV LGPDDWNNLW NGKLKFTDPK DATA SEQUENCE AVRAWEVFGR VLDCANKDAA GLSWQQAVDR VVQGKAAFNI MGDWAAGYMT DATA SEQUENCE TTLKLKPGTD FAWAPSPGTQ GVFMMLSDSF GLPKGAKNRQ NAINWLRLVG DATA SEQUENCE SKEGQDTSNP LKGSIAARLD SDPSKYNAYG QSAMRDWRSN RIVGSLVHGA DATA SEQUENCE VAPESFMSQF GTVMEIFLQT RNPQAAANAA QAIADQVGLG RL VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.324 176.300 0.039 0.000 1.140 1 M CA 0.000 55.323 55.300 0.038 0.000 0.988 1 M CB 0.000 32.632 32.600 0.054 0.000 1.302 2 K N 1.559 121.976 120.400 0.028 0.000 2.480 2 K HA 0.899 5.219 4.320 -0.000 0.000 0.258 2 K C -1.642 174.953 176.600 -0.010 0.000 0.990 2 K CA -1.047 55.247 56.287 0.012 0.000 0.857 2 K CB 3.373 35.871 32.500 -0.003 0.000 1.384 2 K HN 0.529 nan 8.250 nan 0.000 0.446 3 L N 0.989 122.178 121.223 -0.058 0.000 2.476 3 L HA 0.335 4.675 4.340 -0.000 0.000 0.269 3 L C -1.394 175.359 176.870 -0.195 0.000 0.965 3 L CA -0.113 54.637 54.840 -0.150 0.000 0.845 3 L CB 1.995 43.894 42.059 -0.266 0.000 1.259 3 L HN 0.688 nan 8.230 nan 0.000 0.403 4 E N 5.552 125.651 120.200 -0.169 0.000 2.092 4 E HA 0.474 4.823 4.350 -0.000 0.000 0.271 4 E C -1.283 175.211 176.600 -0.177 0.000 0.919 4 E CA -0.510 55.807 56.400 -0.138 0.000 0.760 4 E CB 0.910 30.579 29.700 -0.052 0.000 1.106 4 E HN 0.683 nan 8.360 nan 0.000 0.408 5 I N 5.116 125.536 120.570 -0.249 0.000 2.336 5 I HA 0.290 4.460 4.170 -0.000 0.000 0.292 5 I C -0.574 175.537 176.117 -0.010 0.000 0.991 5 I CA -0.782 60.357 61.300 -0.268 0.000 1.227 5 I CB 0.899 38.526 38.000 -0.621 0.000 1.366 5 I HN 0.495 nan 8.210 nan 0.000 0.466 6 F N 6.839 126.781 119.950 -0.014 0.000 2.444 6 F HA 0.660 5.186 4.527 -0.000 0.000 0.342 6 F C 0.142 175.945 175.800 0.005 0.000 1.121 6 F CA 0.048 58.056 58.000 0.013 0.000 0.997 6 F CB 1.232 40.253 39.000 0.036 0.000 1.130 6 F HN 0.581 nan 8.300 nan 0.000 0.454 7 S N 3.514 118.941 115.700 -0.455 0.000 2.661 7 S HA 0.337 4.807 4.470 -0.000 0.000 0.268 7 S C -1.183 173.141 174.600 -0.460 0.000 1.162 7 S CA -0.702 57.189 58.200 -0.515 0.000 0.817 7 S CB 0.521 63.385 63.200 -0.560 0.000 1.141 7 S HN 0.904 nan 8.310 nan 0.000 0.477 8 W N -0.590 120.342 121.300 -0.613 0.000 2.926 8 W HA 0.619 5.279 4.660 -0.000 0.000 0.419 8 W C -0.751 175.677 176.519 -0.152 0.000 0.993 8 W CA -1.160 55.959 57.345 -0.376 0.000 2.025 8 W CB 0.101 29.369 29.460 -0.319 0.000 1.152 8 W HN 0.463 nan 8.180 nan 0.000 0.659 9 W N 3.023 124.261 121.300 -0.103 0.000 1.496 9 W HA 0.621 5.281 4.660 -0.000 0.000 0.422 9 W C 0.158 176.683 176.519 0.010 0.000 0.638 9 W CA -1.747 55.565 57.345 -0.055 0.000 2.105 9 W CB -1.104 28.307 29.460 -0.082 0.000 1.639 9 W HN 0.039 nan 8.180 nan 0.000 0.304 10 A N 0.386 123.340 122.820 0.223 0.000 2.271 10 A HA 0.791 5.111 4.320 -0.000 0.000 0.288 10 A C 1.127 178.792 177.584 0.136 0.000 1.094 10 A CA 0.586 52.706 52.037 0.138 0.000 0.828 10 A CB 0.171 19.224 19.000 0.087 0.000 1.091 10 A HN 0.768 nan 8.150 nan 0.000 0.493 11 G N 1.331 110.186 108.800 0.091 0.000 2.611 11 G HA2 -0.375 3.585 3.960 -0.000 0.000 0.301 11 G HA3 -0.375 3.585 3.960 -0.000 0.000 0.301 11 G C 0.444 175.400 174.900 0.093 0.000 1.233 11 G CA 1.479 46.623 45.100 0.074 0.000 0.993 11 G HN 1.672 nan 8.290 nan 0.000 0.553 12 D N 0.636 121.091 120.400 0.092 0.000 2.378 12 D HA 0.068 4.708 4.640 -0.000 0.000 0.222 12 D C 1.761 178.168 176.300 0.178 0.000 0.980 12 D CA 1.736 55.814 54.000 0.130 0.000 0.907 12 D CB -0.180 40.722 40.800 0.170 0.000 0.899 12 D HN 0.704 nan 8.370 nan 0.000 0.527 13 E N 0.065 120.384 120.200 0.198 0.000 2.435 13 E HA 0.043 4.393 4.350 -0.000 0.000 0.195 13 E C 2.099 178.765 176.600 0.110 0.000 1.029 13 E CA 0.516 57.050 56.400 0.222 0.000 0.865 13 E CB 0.062 29.980 29.700 0.364 0.000 0.833 13 E HN 0.535 nan 8.360 nan 0.000 0.510 14 G N 2.422 111.299 108.800 0.129 0.000 2.448 14 G HA2 -0.143 3.817 3.960 -0.000 0.000 0.218 14 G HA3 -0.143 3.817 3.960 -0.000 0.000 0.218 14 G C -0.890 174.035 174.900 0.041 0.000 1.135 14 G CA 0.100 45.262 45.100 0.104 0.000 0.784 14 G HN 0.216 nan 8.290 nan 0.000 0.543 15 P HA -0.155 nan 4.420 nan 0.000 0.216 15 P C 2.272 179.561 177.300 -0.019 0.000 1.154 15 P CA 2.112 65.219 63.100 0.011 0.000 0.865 15 P CB -0.073 31.636 31.700 0.014 0.000 0.789 16 A N -0.736 122.038 122.820 -0.075 0.000 1.858 16 A HA -0.198 4.122 4.320 -0.000 0.000 0.216 16 A C 2.177 179.715 177.584 -0.077 0.000 1.190 16 A CA 1.748 53.714 52.037 -0.118 0.000 0.617 16 A CB -1.723 17.138 19.000 -0.233 0.000 0.827 16 A HN 0.180 nan 8.150 nan 0.000 0.443 17 L N 0.124 121.301 121.223 -0.076 0.000 2.042 17 L HA -0.171 4.169 4.340 -0.000 0.000 0.210 17 L C 2.142 179.095 176.870 0.138 0.000 1.076 17 L CA 2.575 57.483 54.840 0.113 0.000 0.749 17 L CB -0.713 41.520 42.059 0.290 0.000 0.893 17 L HN 0.539 nan 8.230 nan 0.000 0.432 18 E N -0.401 119.852 120.200 0.087 0.000 2.110 18 E HA -0.207 4.143 4.350 -0.000 0.000 0.193 18 E C 2.207 178.856 176.600 0.082 0.000 0.988 18 E CA 1.206 57.654 56.400 0.080 0.000 0.804 18 E CB -0.356 29.379 29.700 0.057 0.000 0.745 18 E HN 0.673 nan 8.360 nan 0.000 0.458 19 A N 0.895 123.749 122.820 0.057 0.000 1.902 19 A HA -0.168 4.151 4.320 -0.000 0.000 0.217 19 A C 2.135 179.767 177.584 0.081 0.000 1.181 19 A CA 1.013 53.079 52.037 0.048 0.000 0.623 19 A CB -0.494 18.512 19.000 0.010 0.000 0.818 19 A HN 0.211 nan 8.150 nan 0.000 0.443 20 L N -0.087 121.199 121.223 0.105 0.000 2.046 20 L HA -0.075 4.265 4.340 -0.000 0.000 0.208 20 L C 2.240 179.294 176.870 0.306 0.000 1.077 20 L CA 1.563 56.490 54.840 0.146 0.000 0.747 20 L CB -0.400 41.731 42.059 0.121 0.000 0.896 20 L HN 0.443 nan 8.230 nan 0.000 0.432 21 I N -1.104 119.658 120.570 0.321 0.000 2.226 21 I HA -0.298 3.872 4.170 -0.000 0.000 0.245 21 I C 2.575 178.853 176.117 0.267 0.000 1.100 21 I CA 1.001 62.485 61.300 0.306 0.000 1.374 21 I CB -0.312 37.764 38.000 0.127 0.000 1.057 21 I HN 0.232 nan 8.210 nan 0.000 0.413 22 R N 0.141 120.746 120.500 0.175 0.000 2.091 22 R HA -0.200 4.140 4.340 -0.000 0.000 0.238 22 R C 2.275 178.656 176.300 0.135 0.000 1.136 22 R CA 1.324 57.502 56.100 0.129 0.000 0.959 22 R CB -0.498 29.849 30.300 0.079 0.000 0.856 22 R HN 0.240 nan 8.270 nan 0.000 0.437 23 L N 0.008 121.318 121.223 0.144 0.000 2.056 23 L HA -0.178 4.161 4.340 -0.000 0.000 0.207 23 L C 2.065 179.033 176.870 0.164 0.000 1.078 23 L CA 1.621 56.528 54.840 0.111 0.000 0.749 23 L CB -0.766 41.342 42.059 0.081 0.000 0.901 23 L HN 0.106 nan 8.230 nan 0.000 0.433 24 Y N 0.567 120.973 120.300 0.178 0.000 2.128 24 Y HA -0.300 4.249 4.550 -0.000 0.000 0.284 24 Y C 2.421 178.464 175.900 0.238 0.000 1.154 24 Y CA 2.255 60.529 58.100 0.291 0.000 1.149 24 Y CB -0.123 38.598 38.460 0.436 0.000 0.976 24 Y HN 0.188 nan 8.280 nan 0.000 0.505 25 K N -0.212 120.352 120.400 0.275 0.000 2.148 25 K HA -0.202 4.118 4.320 -0.000 0.000 0.204 25 K C 2.086 178.690 176.600 0.007 0.000 1.050 25 K CA 1.674 58.045 56.287 0.140 0.000 0.942 25 K CB -0.187 32.410 32.500 0.162 0.000 0.724 25 K HN 0.522 nan 8.250 nan 0.000 0.446 26 Q N 0.677 120.473 119.800 -0.006 0.000 2.084 26 Q HA -0.135 4.205 4.340 -0.000 0.000 0.202 26 Q C 1.757 177.659 176.000 -0.164 0.000 0.978 26 Q CA 1.370 57.137 55.803 -0.061 0.000 0.844 26 Q CB 0.041 28.753 28.738 -0.043 0.000 0.898 26 Q HN 0.245 nan 8.270 nan 0.000 0.426 27 K N -0.517 119.720 120.400 -0.273 0.000 2.243 27 K HA -0.036 4.284 4.320 -0.000 0.000 0.201 27 K C -0.147 175.891 176.600 -0.937 0.000 1.051 27 K CA 0.670 56.605 56.287 -0.586 0.000 0.970 27 K CB 0.436 32.522 32.500 -0.691 0.000 0.755 27 K HN 0.140 nan 8.250 nan 0.000 0.465 28 Y N 0.631 120.740 120.300 -0.318 0.000 2.584 28 Y HA 0.288 4.838 4.550 -0.000 0.000 0.358 28 Y C -2.605 173.185 175.900 -0.184 0.000 1.028 28 Y CA -3.109 54.799 58.100 -0.319 0.000 1.148 28 Y CB 0.495 38.590 38.460 -0.608 0.000 1.126 28 Y HN -0.058 nan 8.280 nan 0.000 0.658 29 P HA 0.216 nan 4.420 nan 0.000 0.272 29 P C 0.993 178.319 177.300 0.044 0.000 1.230 29 P CA 0.795 63.900 63.100 0.007 0.000 0.788 29 P CB 0.923 32.614 31.700 -0.016 0.000 0.949 30 G N -0.691 108.139 108.800 0.050 0.000 2.148 30 G HA2 -0.177 3.782 3.960 -0.000 0.000 0.254 30 G HA3 -0.177 3.782 3.960 -0.000 0.000 0.254 30 G C -0.193 174.751 174.900 0.073 0.000 0.981 30 G CA -0.078 45.053 45.100 0.053 0.000 0.670 30 G HN 0.510 nan 8.290 nan 0.000 0.528 31 V N 0.833 120.813 119.914 0.109 0.000 2.384 31 V HA 0.460 4.579 4.120 -0.000 0.000 0.287 31 V C 0.503 176.675 176.094 0.130 0.000 1.020 31 V CA -0.755 61.630 62.300 0.141 0.000 0.850 31 V CB 1.792 33.767 31.823 0.253 0.000 0.987 31 V HN 0.418 nan 8.190 nan 0.000 0.436 32 E N 4.144 124.391 120.200 0.079 0.000 2.217 32 E HA 0.304 4.653 4.350 -0.000 0.000 0.279 32 E C -1.040 175.577 176.600 0.027 0.000 1.068 32 E CA -0.329 56.101 56.400 0.050 0.000 0.882 32 E CB 1.161 30.878 29.700 0.028 0.000 1.039 32 E HN 0.513 nan 8.360 nan 0.000 0.418 33 V N 6.676 126.599 119.914 0.016 0.000 2.383 33 V HA 0.220 4.340 4.120 -0.000 0.000 0.275 33 V C -0.053 175.997 176.094 -0.074 0.000 1.036 33 V CA -0.635 61.626 62.300 -0.066 0.000 0.889 33 V CB 0.957 32.728 31.823 -0.086 0.000 0.985 33 V HN 0.584 nan 8.190 nan 0.000 0.459 34 I N 4.777 125.286 120.570 -0.101 0.000 2.297 34 I HA 0.281 4.451 4.170 -0.000 0.000 0.291 34 I C 0.473 176.526 176.117 -0.106 0.000 1.033 34 I CA 0.074 61.329 61.300 -0.075 0.000 1.253 34 I CB 0.801 38.770 38.000 -0.051 0.000 1.396 34 I HN 0.479 nan 8.210 nan 0.000 0.476 35 N N 6.083 124.735 118.700 -0.079 0.000 2.719 35 N HA 0.360 5.100 4.740 -0.000 0.000 0.243 35 N C -0.530 174.942 175.510 -0.062 0.000 1.104 35 N CA -0.322 52.679 53.050 -0.082 0.000 0.981 35 N CB 0.694 39.153 38.487 -0.046 0.000 1.290 35 N HN 0.638 nan 8.380 nan 0.000 0.513 36 A N 2.853 125.630 122.820 -0.071 0.000 2.527 36 A HA 0.377 4.697 4.320 -0.000 0.000 0.313 36 A C 0.440 177.890 177.584 -0.223 0.000 1.410 36 A CA -0.542 51.450 52.037 -0.076 0.000 1.060 36 A CB -0.620 18.400 19.000 0.034 0.000 1.137 36 A HN 0.601 nan 8.150 nan 0.000 0.542 37 T N -0.806 113.638 114.554 -0.184 0.000 2.902 37 T HA 0.638 4.988 4.350 -0.000 0.000 0.283 37 T C -0.433 174.125 174.700 -0.237 0.000 1.009 37 T CA -0.714 61.246 62.100 -0.232 0.000 1.051 37 T CB 1.591 70.413 68.868 -0.076 0.000 0.999 37 T HN 0.357 nan 8.240 nan 0.000 0.474 38 V N 2.789 122.540 119.914 -0.271 0.000 2.376 38 V HA 0.329 4.449 4.120 -0.000 0.000 0.287 38 V C 0.468 176.535 176.094 -0.045 0.000 1.015 38 V CA -0.858 61.353 62.300 -0.148 0.000 0.834 38 V CB 1.302 33.029 31.823 -0.160 0.000 1.001 38 V HN 1.140 nan 8.190 nan 0.000 0.428 39 T N 3.796 118.345 114.554 -0.009 0.000 2.902 39 T HA 0.509 4.858 4.350 -0.000 0.000 0.301 39 T C 0.507 175.216 174.700 0.015 0.000 1.012 39 T CA 0.641 62.761 62.100 0.033 0.000 1.151 39 T CB 0.650 69.535 68.868 0.030 0.000 0.946 39 T HN 1.247 nan 8.240 nan 0.000 0.542 40 G N 1.792 110.612 108.800 0.032 0.000 1.950 40 G HA2 0.447 4.406 3.960 -0.000 0.000 0.231 40 G HA3 0.447 4.406 3.960 -0.000 0.000 0.231 40 G C -0.075 174.766 174.900 -0.098 0.000 1.685 40 G CA -0.596 44.488 45.100 -0.026 0.000 0.922 40 G HN 0.886 nan 8.290 nan 0.000 0.717 41 G N 0.442 109.295 108.800 0.088 0.000 2.414 41 G HA2 0.542 4.502 3.960 -0.000 0.000 0.236 41 G HA3 0.542 4.502 3.960 -0.000 0.000 0.236 41 G C 1.375 175.830 174.900 -0.740 0.000 1.293 41 G CA 1.496 46.656 45.100 0.100 0.000 0.869 41 G HN 2.459 nan 8.290 nan 0.000 0.556 42 A N 0.559 122.798 122.820 -0.968 0.000 2.861 42 A HA 0.152 4.472 4.320 -0.000 0.000 0.261 42 A C 2.318 179.032 177.584 -1.451 0.000 1.351 42 A CA 1.908 53.239 52.037 -1.177 0.000 0.904 42 A CB -1.426 16.466 19.000 -1.848 0.000 1.076 42 A HN 3.036 nan 8.150 nan 0.000 0.729 43 G N -3.820 103.657 108.800 -2.205 0.000 2.148 43 G HA2 -0.169 3.791 3.960 -0.000 0.000 0.254 43 G HA3 -0.169 3.791 3.960 -0.000 0.000 0.254 43 G C 1.227 175.543 174.900 -0.974 0.000 0.981 43 G CA 1.057 44.754 45.100 -2.337 0.000 0.670 43 G HN 1.574 nan 8.290 nan 0.000 0.528 44 V N 0.723 120.234 119.914 -0.672 0.000 2.255 44 V HA -0.256 3.864 4.120 -0.000 0.000 0.247 44 V C 2.665 178.621 176.094 -0.231 0.000 1.051 44 V CA 2.570 64.659 62.300 -0.352 0.000 1.018 44 V CB -0.454 31.238 31.823 -0.218 0.000 0.641 44 V HN 0.515 nan 8.190 nan 0.000 0.445 45 N N 0.413 118.994 118.700 -0.198 0.000 2.142 45 N HA -0.094 4.646 4.740 -0.000 0.000 0.186 45 N C 1.892 177.366 175.510 -0.061 0.000 1.023 45 N CA 1.670 54.660 53.050 -0.100 0.000 0.852 45 N CB -0.598 37.849 38.487 -0.068 0.000 0.998 45 N HN 0.494 nan 8.380 nan 0.000 0.424 46 A N 1.613 124.374 122.820 -0.098 0.000 1.908 46 A HA -0.132 4.188 4.320 -0.000 0.000 0.218 46 A C 2.249 179.935 177.584 0.169 0.000 1.181 46 A CA 1.213 53.295 52.037 0.075 0.000 0.627 46 A CB -0.450 18.610 19.000 0.101 0.000 0.818 46 A HN 0.240 nan 8.150 nan 0.000 0.445 47 R N -0.611 119.886 120.500 -0.005 0.000 2.091 47 R HA -0.136 4.204 4.340 -0.000 0.000 0.238 47 R C 2.471 178.780 176.300 0.015 0.000 1.136 47 R CA 1.345 57.453 56.100 0.013 0.000 0.959 47 R CB -0.478 29.786 30.300 -0.060 0.000 0.856 47 R HN 0.530 nan 8.270 nan 0.000 0.437 48 A N 0.518 123.332 122.820 -0.009 0.000 1.898 48 A HA -0.086 4.234 4.320 -0.000 0.000 0.216 48 A C 2.351 179.942 177.584 0.012 0.000 1.181 48 A CA 1.199 53.230 52.037 -0.009 0.000 0.620 48 A CB -0.401 18.585 19.000 -0.022 0.000 0.819 48 A HN 0.114 nan 8.150 nan 0.000 0.442 49 V N -0.284 119.664 119.914 0.056 0.000 2.295 49 V HA -0.222 3.898 4.120 -0.000 0.000 0.246 49 V C 2.483 178.568 176.094 -0.016 0.000 1.049 49 V CA 1.928 64.276 62.300 0.080 0.000 1.024 49 V CB -0.766 31.187 31.823 0.218 0.000 0.648 49 V HN 0.574 nan 8.190 nan 0.000 0.447 50 L N 0.464 121.638 121.223 -0.083 0.000 2.046 50 L HA -0.170 4.170 4.340 -0.000 0.000 0.208 50 L C 2.446 179.198 176.870 -0.196 0.000 1.077 50 L CA 2.254 56.845 54.840 -0.415 0.000 0.747 50 L CB -0.804 40.887 42.059 -0.613 0.000 0.896 50 L HN 0.298 nan 8.230 nan 0.000 0.432 51 K N -1.399 118.992 120.400 -0.015 0.000 2.032 51 K HA -0.201 4.118 4.320 -0.000 0.000 0.209 51 K C 1.898 178.497 176.600 -0.003 0.000 1.048 51 K CA 2.139 58.459 56.287 0.056 0.000 0.927 51 K CB -0.302 32.206 32.500 0.013 0.000 0.712 51 K HN 0.383 nan 8.250 nan 0.000 0.441 52 T N 0.758 115.295 114.554 -0.029 0.000 2.684 52 T HA -0.116 4.234 4.350 -0.000 0.000 0.267 52 T C 1.825 176.497 174.700 -0.047 0.000 1.036 52 T CA 1.400 63.482 62.100 -0.030 0.000 1.148 52 T CB -0.165 68.690 68.868 -0.021 0.000 0.863 52 T HN 0.316 nan 8.240 nan 0.000 0.436 53 R N 0.290 120.735 120.500 -0.091 0.000 2.073 53 R HA -0.003 4.337 4.340 -0.000 0.000 0.234 53 R C 2.583 178.816 176.300 -0.111 0.000 1.134 53 R CA 1.226 57.254 56.100 -0.120 0.000 0.952 53 R CB -0.280 29.891 30.300 -0.215 0.000 0.850 53 R HN 0.338 nan 8.270 nan 0.000 0.433 54 M N 0.488 120.014 119.600 -0.122 0.000 2.099 54 M HA -0.112 4.367 4.480 -0.000 0.000 0.262 54 M C 2.351 178.653 176.300 0.004 0.000 1.067 54 M CA 1.500 56.761 55.300 -0.065 0.000 1.124 54 M CB -0.743 31.859 32.600 0.003 0.000 1.353 54 M HN 0.165 nan 8.290 nan 0.000 0.410 55 L N -0.710 120.521 121.223 0.014 0.000 2.191 55 L HA -0.095 4.245 4.340 -0.000 0.000 0.212 55 L C 2.136 179.004 176.870 -0.003 0.000 1.103 55 L CA 0.933 55.779 54.840 0.010 0.000 0.769 55 L CB -0.925 41.135 42.059 0.002 0.000 0.908 55 L HN 0.385 nan 8.230 nan 0.000 0.438 56 G N -1.334 107.458 108.800 -0.014 0.000 3.233 56 G HA2 0.282 4.242 3.960 -0.000 0.000 0.227 56 G HA3 0.282 4.242 3.960 -0.000 0.000 0.227 56 G C 1.154 176.046 174.900 -0.015 0.000 1.175 56 G CA 0.342 45.433 45.100 -0.015 0.000 0.781 56 G HN 0.444 nan 8.290 nan 0.000 0.542 57 G N 0.422 109.214 108.800 -0.013 0.000 2.198 57 G HA2 -0.253 3.706 3.960 -0.000 0.000 0.257 57 G HA3 -0.253 3.706 3.960 -0.000 0.000 0.257 57 G C 0.099 174.987 174.900 -0.020 0.000 1.042 57 G CA 0.414 45.508 45.100 -0.010 0.000 0.791 57 G HN 0.549 nan 8.290 nan 0.000 0.502 58 D N 0.316 120.692 120.400 -0.040 0.000 2.886 58 D HA 0.341 4.980 4.640 -0.000 0.000 0.355 58 D C -1.767 174.483 176.300 -0.084 0.000 1.274 58 D CA -1.576 52.395 54.000 -0.048 0.000 0.836 58 D CB 1.017 41.792 40.800 -0.042 0.000 1.109 58 D HN 0.287 nan 8.370 nan 0.000 0.488 59 P HA 0.223 nan 4.420 nan 0.000 0.271 59 P C -2.498 174.752 177.300 -0.084 0.000 1.218 59 P CA -1.084 61.947 63.100 -0.115 0.000 0.780 59 P CB 0.686 32.350 31.700 -0.060 0.000 0.901 60 P HA 0.096 nan 4.420 nan 0.000 0.277 60 P C 0.296 177.598 177.300 0.003 0.000 1.276 60 P CA -0.025 63.058 63.100 -0.028 0.000 0.788 60 P CB 0.783 32.491 31.700 0.014 0.000 1.114 61 D N -1.691 118.702 120.400 -0.012 0.000 2.224 61 D HA -0.006 4.634 4.640 -0.000 0.000 0.205 61 D C 0.712 177.006 176.300 -0.009 0.000 0.965 61 D CA 1.592 55.577 54.000 -0.026 0.000 0.852 61 D CB 0.177 40.933 40.800 -0.075 0.000 0.947 61 D HN 0.345 nan 8.370 nan 0.000 0.494 62 T N -0.868 113.694 114.554 0.013 0.000 2.942 62 T HA 0.460 4.809 4.350 -0.000 0.000 0.327 62 T C -1.980 172.850 174.700 0.217 0.000 1.360 62 T CA -0.897 61.235 62.100 0.053 0.000 1.055 62 T CB 0.823 69.745 68.868 0.090 0.000 1.261 62 T HN -0.024 nan 8.240 nan 0.000 0.485 63 F N 1.434 121.484 119.950 0.168 0.000 2.578 63 F HA 0.650 5.177 4.527 -0.000 0.000 0.311 63 F C -0.259 175.443 175.800 -0.164 0.000 1.094 63 F CA -1.266 56.798 58.000 0.107 0.000 0.923 63 F CB 1.555 40.511 39.000 -0.073 0.000 1.230 63 F HN 0.601 nan 8.300 nan 0.000 0.450 64 Q N 2.546 122.194 119.800 -0.254 0.000 2.263 64 Q HA 0.431 4.771 4.340 -0.000 0.000 0.289 64 Q C -1.496 174.297 176.000 -0.346 0.000 1.061 64 Q CA 0.023 55.282 55.803 -0.906 0.000 0.927 64 Q CB 1.031 29.014 28.738 -1.258 0.000 1.154 64 Q HN 0.875 nan 8.270 nan 0.000 0.378 65 V N 4.648 124.321 119.914 -0.401 0.000 2.969 65 V HA 0.284 4.404 4.120 -0.000 0.000 0.304 65 V C -1.599 174.438 176.094 -0.095 0.000 1.192 65 V CA -0.696 61.561 62.300 -0.072 0.000 0.962 65 V CB 2.181 34.099 31.823 0.159 0.000 1.045 65 V HN 1.020 nan 8.190 nan 0.000 0.428 66 H N 4.109 123.262 119.070 0.139 0.000 2.722 66 H HA 0.618 5.174 4.556 -0.000 0.000 0.328 66 H C 0.753 176.140 175.328 0.099 0.000 1.067 66 H CA 0.430 56.550 56.048 0.121 0.000 1.447 66 H CB 1.356 31.220 29.762 0.170 0.000 1.469 66 H HN 1.007 nan 8.280 nan 0.000 0.544 67 A N 3.285 126.232 122.820 0.212 0.000 2.498 67 A HA 0.460 4.779 4.320 -0.000 0.000 0.239 67 A C 1.161 178.826 177.584 0.135 0.000 1.068 67 A CA 0.696 52.819 52.037 0.142 0.000 0.766 67 A CB -0.490 18.571 19.000 0.101 0.000 1.003 67 A HN 1.055 nan 8.150 nan 0.000 0.497 68 G N 0.816 109.679 108.800 0.104 0.000 2.378 68 G HA2 -0.064 3.896 3.960 -0.000 0.000 0.198 68 G HA3 -0.064 3.896 3.960 -0.000 0.000 0.198 68 G C 0.617 175.533 174.900 0.028 0.000 1.223 68 G CA -0.000 45.139 45.100 0.065 0.000 1.088 68 G HN 0.639 nan 8.290 nan 0.000 0.530 69 M N 0.671 120.262 119.600 -0.016 0.000 2.279 69 M HA 0.003 4.483 4.480 -0.000 0.000 0.264 69 M C 2.131 178.401 176.300 -0.050 0.000 1.062 69 M CA 2.327 57.591 55.300 -0.060 0.000 1.099 69 M CB -1.299 31.248 32.600 -0.088 0.000 1.394 69 M HN 0.776 nan 8.290 nan 0.000 0.426 70 E N 0.710 120.916 120.200 0.010 0.000 2.031 70 E HA -0.233 4.117 4.350 -0.000 0.000 0.193 70 E C 2.036 178.681 176.600 0.075 0.000 0.994 70 E CA 1.263 57.693 56.400 0.050 0.000 0.800 70 E CB -0.141 29.655 29.700 0.160 0.000 0.752 70 E HN 0.312 nan 8.360 nan 0.000 0.447 71 L N 0.908 122.217 121.223 0.144 0.000 1.989 71 L HA -0.196 4.144 4.340 -0.000 0.000 0.211 71 L C 2.172 179.076 176.870 0.057 0.000 1.071 71 L CA 1.718 56.680 54.840 0.204 0.000 0.749 71 L CB -0.510 41.659 42.059 0.183 0.000 0.890 71 L HN 0.279 nan 8.230 nan 0.000 0.431 72 I N 0.059 120.585 120.570 -0.074 0.000 2.233 72 I HA -0.107 4.062 4.170 -0.000 0.000 0.243 72 I C 2.598 178.499 176.117 -0.359 0.000 1.093 72 I CA 1.443 62.571 61.300 -0.287 0.000 1.380 72 I CB -2.345 35.434 38.000 -0.369 0.000 1.067 72 I HN 0.426 nan 8.210 nan 0.000 0.413 73 G N -0.267 108.370 108.800 -0.272 0.000 2.471 73 G HA2 -0.142 3.818 3.960 -0.000 0.000 0.219 73 G HA3 -0.142 3.818 3.960 -0.000 0.000 0.219 73 G C 1.625 176.349 174.900 -0.292 0.000 1.125 73 G CA 1.219 46.161 45.100 -0.263 0.000 0.775 73 G HN 0.359 nan 8.290 nan 0.000 0.548 74 T N -0.803 113.534 114.554 -0.362 0.000 3.082 74 T HA 0.029 4.379 4.350 -0.000 0.000 0.235 74 T C 1.932 176.224 174.700 -0.679 0.000 0.991 74 T CA 0.487 62.202 62.100 -0.643 0.000 1.220 74 T CB -0.147 68.171 68.868 -0.917 0.000 0.909 74 T HN 0.469 nan 8.240 nan 0.000 0.424 75 W N 0.842 122.102 121.300 -0.066 0.000 2.539 75 W HA 0.184 4.844 4.660 -0.000 0.000 0.281 75 W C 2.296 178.741 176.519 -0.123 0.000 1.220 75 W CA -0.158 57.168 57.345 -0.032 0.000 1.332 75 W CB -0.453 29.078 29.460 0.118 0.000 1.095 75 W HN -0.024 nan 8.180 nan 0.000 0.571 76 V N -0.108 119.767 119.914 -0.064 0.000 2.346 76 V HA -0.229 3.891 4.120 -0.000 0.000 0.244 76 V C 1.907 177.810 176.094 -0.318 0.000 1.037 76 V CA 1.329 63.394 62.300 -0.393 0.000 1.029 76 V CB -1.067 30.296 31.823 -0.767 0.000 0.663 76 V HN -0.020 nan 8.190 nan 0.000 0.454 77 V N 0.632 120.382 119.914 -0.273 0.000 2.490 77 V HA -0.214 3.906 4.120 -0.000 0.000 0.250 77 V C 2.501 178.536 176.094 -0.097 0.000 1.061 77 V CA 1.828 64.034 62.300 -0.157 0.000 1.064 77 V CB -0.963 30.747 31.823 -0.188 0.000 0.670 77 V HN 0.557 nan 8.190 nan 0.000 0.461 78 A N -0.201 122.558 122.820 -0.101 0.000 2.235 78 A HA -0.031 4.289 4.320 -0.000 0.000 0.208 78 A C 1.288 178.879 177.584 0.011 0.000 1.172 78 A CA 0.854 52.864 52.037 -0.046 0.000 0.786 78 A CB -0.696 18.271 19.000 -0.054 0.000 0.804 78 A HN 0.667 nan 8.150 nan 0.000 0.479 79 N N -1.572 117.123 118.700 -0.008 0.000 2.747 79 N HA -0.155 4.585 4.740 -0.000 0.000 0.249 79 N C 0.471 176.032 175.510 0.085 0.000 1.107 79 N CA 0.958 54.023 53.050 0.025 0.000 0.707 79 N CB -0.754 37.757 38.487 0.039 0.000 1.054 79 N HN 0.461 nan 8.380 nan 0.000 0.555 80 R N -0.953 119.625 120.500 0.131 0.000 2.334 80 R HA 0.262 4.602 4.340 -0.000 0.000 0.212 80 R C 0.251 176.668 176.300 0.196 0.000 0.897 80 R CA 0.381 56.595 56.100 0.191 0.000 1.056 80 R CB 0.204 30.698 30.300 0.323 0.000 1.046 80 R HN 0.273 nan 8.270 nan 0.000 0.513 81 M N 0.535 120.259 119.600 0.207 0.000 2.508 81 M HA 0.347 4.827 4.480 -0.000 0.000 0.327 81 M C 0.043 176.583 176.300 0.399 0.000 1.160 81 M CA -0.884 54.582 55.300 0.276 0.000 0.980 81 M CB 1.680 34.480 32.600 0.332 0.000 1.693 81 M HN -0.146 nan 8.290 nan 0.000 0.452 82 E N 1.091 121.489 120.200 0.330 0.000 2.331 82 E HA 0.096 4.446 4.350 -0.000 0.000 0.272 82 E C -0.845 175.907 176.600 0.254 0.000 1.036 82 E CA -0.425 56.149 56.400 0.290 0.000 0.864 82 E CB 1.034 30.828 29.700 0.157 0.000 1.035 82 E HN 0.389 nan 8.360 nan 0.000 0.408 83 D N 2.757 123.167 120.400 0.017 0.000 2.371 83 D HA 0.003 4.642 4.640 -0.000 0.000 0.256 83 D C 0.220 176.382 176.300 -0.231 0.000 1.193 83 D CA 0.161 53.853 54.000 -0.514 0.000 0.881 83 D CB 0.645 41.148 40.800 -0.496 0.000 1.143 83 D HN 0.361 nan 8.370 nan 0.000 0.473 84 L N 2.856 123.942 121.223 -0.228 0.000 2.700 84 L HA 0.081 4.421 4.340 -0.000 0.000 0.234 84 L C 2.058 178.981 176.870 0.087 0.000 1.156 84 L CA -0.276 54.592 54.840 0.047 0.000 0.946 84 L CB -0.055 42.175 42.059 0.286 0.000 1.216 84 L HN 0.264 nan 8.230 nan 0.000 0.493 85 S N 1.308 116.933 115.700 -0.125 0.000 2.365 85 S HA -0.276 4.193 4.470 -0.000 0.000 0.225 85 S C 2.311 176.937 174.600 0.042 0.000 1.039 85 S CA 1.814 59.963 58.200 -0.086 0.000 1.033 85 S CB -0.111 62.996 63.200 -0.154 0.000 0.887 85 S HN 0.594 nan 8.310 nan 0.000 0.447 86 A N 1.132 123.958 122.820 0.010 0.000 1.902 86 A HA -0.052 4.268 4.320 -0.000 0.000 0.217 86 A C 2.120 179.703 177.584 -0.002 0.000 1.181 86 A CA 1.437 53.476 52.037 0.004 0.000 0.623 86 A CB -0.744 18.248 19.000 -0.013 0.000 0.818 86 A HN 0.408 nan 8.150 nan 0.000 0.443 87 L N -1.444 119.793 121.223 0.024 0.000 2.012 87 L HA -0.122 4.218 4.340 -0.000 0.000 0.210 87 L C 2.192 178.925 176.870 -0.228 0.000 1.073 87 L CA 1.946 56.736 54.840 -0.084 0.000 0.748 87 L CB -0.853 41.216 42.059 0.016 0.000 0.891 87 L HN 0.354 nan 8.230 nan 0.000 0.431 88 F N 0.012 119.905 119.950 -0.094 0.000 2.126 88 F HA -0.205 4.322 4.527 -0.000 0.000 0.299 88 F C 2.647 178.384 175.800 -0.104 0.000 1.096 88 F CA 1.733 59.760 58.000 0.044 0.000 1.255 88 F CB -0.469 38.689 39.000 0.263 0.000 0.997 88 F HN 0.058 nan 8.300 nan 0.000 0.479 89 R N -0.294 120.263 120.500 0.094 0.000 2.075 89 R HA -0.144 4.196 4.340 -0.000 0.000 0.232 89 R C 2.146 178.389 176.300 -0.095 0.000 1.126 89 R CA 1.372 57.482 56.100 0.017 0.000 0.963 89 R CB -0.558 29.756 30.300 0.024 0.000 0.858 89 R HN 0.370 nan 8.270 nan 0.000 0.435 90 Q N 0.322 120.031 119.800 -0.151 0.000 2.135 90 Q HA -0.161 4.178 4.340 -0.000 0.000 0.204 90 Q C 1.382 177.205 176.000 -0.295 0.000 0.981 90 Q CA 1.165 56.853 55.803 -0.193 0.000 0.856 90 Q CB 0.123 28.748 28.738 -0.189 0.000 0.902 90 Q HN 0.270 nan 8.270 nan 0.000 0.425 91 E N -0.972 118.903 120.200 -0.541 0.000 2.479 91 E HA 0.058 4.407 4.350 -0.000 0.000 0.193 91 E C 0.841 177.141 176.600 -0.499 0.000 1.049 91 E CA 0.609 56.562 56.400 -0.745 0.000 0.870 91 E CB 0.713 29.348 29.700 -1.774 0.000 0.944 91 E HN 0.482 nan 8.360 nan 0.000 0.492 92 G N 1.238 109.878 108.800 -0.266 0.000 2.160 92 G HA2 -0.224 3.736 3.960 -0.000 0.000 0.251 92 G HA3 -0.224 3.736 3.960 -0.000 0.000 0.251 92 G C 0.478 175.429 174.900 0.085 0.000 1.008 92 G CA 0.356 45.417 45.100 -0.065 0.000 0.724 92 G HN 0.228 nan 8.290 nan 0.000 0.514 93 W N -0.087 121.199 121.300 -0.024 0.000 2.678 93 W HA 0.292 4.951 4.660 -0.000 0.000 0.256 93 W C 2.303 178.949 176.519 0.212 0.000 1.280 93 W CA 0.647 57.978 57.345 -0.023 0.000 1.345 93 W CB -0.664 28.733 29.460 -0.106 0.000 1.118 93 W HN 0.399 nan 8.180 nan 0.000 0.629 94 L N -0.056 121.427 121.223 0.433 0.000 2.275 94 L HA -0.203 4.137 4.340 -0.000 0.000 0.215 94 L C 1.904 178.900 176.870 0.210 0.000 1.119 94 L CA 1.190 56.231 54.840 0.335 0.000 0.790 94 L CB -0.541 41.654 42.059 0.227 0.000 0.919 94 L HN -0.080 nan 8.230 nan 0.000 0.443 95 Q N -0.740 119.144 119.800 0.141 0.000 2.402 95 Q HA 0.128 4.468 4.340 -0.000 0.000 0.206 95 Q C 2.073 178.083 176.000 0.017 0.000 0.919 95 Q CA 0.872 56.718 55.803 0.071 0.000 0.923 95 Q CB 0.147 28.910 28.738 0.041 0.000 1.048 95 Q HN 0.387 nan 8.270 nan 0.000 0.515 96 A N -0.695 122.094 122.820 -0.052 0.000 2.132 96 A HA 0.212 4.531 4.320 -0.000 0.000 0.213 96 A C -0.095 177.236 177.584 -0.421 0.000 1.154 96 A CA 0.360 52.224 52.037 -0.288 0.000 0.753 96 A CB 0.245 18.968 19.000 -0.462 0.000 0.826 96 A HN 0.182 nan 8.150 nan 0.000 0.469 97 F N -0.420 119.595 119.950 0.107 0.000 2.522 97 F HA 0.527 5.054 4.527 -0.000 0.000 0.324 97 F C -2.435 173.430 175.800 0.108 0.000 1.077 97 F CA -3.243 54.819 58.000 0.104 0.000 0.944 97 F CB 0.906 39.981 39.000 0.125 0.000 1.175 97 F HN -0.183 nan 8.300 nan 0.000 0.468 98 P HA 0.095 nan 4.420 nan 0.000 0.266 98 P C 0.213 177.612 177.300 0.165 0.000 1.195 98 P CA -0.044 63.158 63.100 0.171 0.000 0.768 98 P CB 0.714 32.492 31.700 0.130 0.000 0.838 99 K N 2.013 122.472 120.400 0.099 0.000 2.103 99 K HA -0.129 4.191 4.320 -0.000 0.000 0.207 99 K C 2.242 178.891 176.600 0.082 0.000 1.048 99 K CA 1.797 58.139 56.287 0.091 0.000 0.930 99 K CB -0.755 31.779 32.500 0.055 0.000 0.716 99 K HN 0.631 nan 8.250 nan 0.000 0.444 100 G N 1.462 110.297 108.800 0.058 0.000 2.442 100 G HA2 -0.249 3.710 3.960 -0.000 0.000 0.219 100 G HA3 -0.249 3.710 3.960 -0.000 0.000 0.219 100 G C 1.414 176.381 174.900 0.110 0.000 1.141 100 G CA 0.585 45.723 45.100 0.064 0.000 0.763 100 G HN 0.152 nan 8.290 nan 0.000 0.554 101 L N 0.660 121.972 121.223 0.149 0.000 2.095 101 L HA 0.162 4.502 4.340 -0.000 0.000 0.204 101 L C 2.566 179.493 176.870 0.095 0.000 1.080 101 L CA 0.945 55.875 54.840 0.150 0.000 0.759 101 L CB -0.289 41.883 42.059 0.188 0.000 0.914 101 L HN 0.074 nan 8.230 nan 0.000 0.439 102 I N 0.059 120.699 120.570 0.116 0.000 2.194 102 I HA -0.303 3.867 4.170 -0.000 0.000 0.246 102 I C 2.059 178.209 176.117 0.055 0.000 1.093 102 I CA 1.374 62.724 61.300 0.083 0.000 1.355 102 I CB -1.349 36.725 38.000 0.123 0.000 1.046 102 I HN 0.326 nan 8.210 nan 0.000 0.413 103 D N 0.815 121.260 120.400 0.075 0.000 2.144 103 D HA -0.137 4.503 4.640 -0.000 0.000 0.199 103 D C 2.423 178.780 176.300 0.096 0.000 0.984 103 D CA 0.896 54.944 54.000 0.080 0.000 0.834 103 D CB -0.235 40.610 40.800 0.076 0.000 0.955 103 D HN 0.306 nan 8.370 nan 0.000 0.465 104 L N 0.720 122.000 121.223 0.094 0.000 2.191 104 L HA -0.076 4.263 4.340 -0.000 0.000 0.212 104 L C 2.133 179.068 176.870 0.109 0.000 1.103 104 L CA 0.764 55.662 54.840 0.098 0.000 0.769 104 L CB -0.270 41.849 42.059 0.100 0.000 0.908 104 L HN 0.140 nan 8.230 nan 0.000 0.438 105 I N -5.323 115.307 120.570 0.101 0.000 3.928 105 I HA 0.195 4.364 4.170 -0.000 0.000 0.335 105 I C 0.373 176.611 176.117 0.202 0.000 1.325 105 I CA -0.170 61.208 61.300 0.130 0.000 1.107 105 I CB 0.315 38.348 38.000 0.055 0.000 1.014 105 I HN -0.098 nan 8.210 nan 0.000 0.400 106 S N 0.760 116.576 115.700 0.194 0.000 2.549 106 S HA 0.651 5.121 4.470 -0.000 0.000 0.297 106 S C -1.301 173.555 174.600 0.427 0.000 1.115 106 S CA -0.339 58.001 58.200 0.234 0.000 1.059 106 S CB 1.617 64.868 63.200 0.086 0.000 1.046 106 S HN 0.376 nan 8.310 nan 0.000 0.506 107 Y N 1.556 122.084 120.300 0.380 0.000 2.357 107 Y HA 0.234 4.783 4.550 -0.000 0.000 0.319 107 Y C -0.578 175.547 175.900 0.374 0.000 1.225 107 Y CA -0.889 57.397 58.100 0.311 0.000 1.095 107 Y CB 0.619 39.187 38.460 0.181 0.000 1.302 107 Y HN 0.711 nan 8.280 nan 0.000 0.429 108 K N 4.515 124.723 120.400 -0.319 0.000 3.077 108 K HA -0.226 4.093 4.320 -0.000 0.000 0.264 108 K C 0.877 177.471 176.600 -0.010 0.000 1.008 108 K CA 1.377 57.499 56.287 -0.276 0.000 0.740 108 K CB -1.669 30.551 32.500 -0.468 0.000 1.273 108 K HN 1.735 nan 8.250 nan 0.000 0.477 109 G N -1.649 107.162 108.800 0.019 0.000 2.179 109 G HA2 -0.294 3.666 3.960 -0.000 0.000 0.260 109 G HA3 -0.294 3.666 3.960 -0.000 0.000 0.260 109 G C 0.418 175.294 174.900 -0.039 0.000 0.977 109 G CA 0.505 45.606 45.100 0.002 0.000 0.641 109 G HN 0.831 nan 8.290 nan 0.000 0.533 110 G N -0.748 108.053 108.800 0.002 0.000 2.461 110 G HA2 0.710 4.670 3.960 -0.000 0.000 0.329 110 G HA3 0.710 4.670 3.960 -0.000 0.000 0.329 110 G C -0.517 173.989 174.900 -0.657 0.000 1.170 110 G CA -0.927 43.898 45.100 -0.460 0.000 0.935 110 G HN 0.655 nan 8.290 nan 0.000 0.492 111 I N -0.539 119.429 120.570 -1.004 0.000 2.466 111 I HA 0.297 4.466 4.170 -0.000 0.000 0.289 111 I C -0.650 175.020 176.117 -0.745 0.000 1.026 111 I CA -0.520 60.327 61.300 -0.756 0.000 1.078 111 I CB 2.389 39.904 38.000 -0.808 0.000 1.249 111 I HN 0.713 nan 8.210 nan 0.000 0.429 112 W N 3.755 125.038 121.300 -0.028 0.000 2.871 112 W HA 0.217 4.877 4.660 -0.000 0.000 0.340 112 W C 0.762 177.323 176.519 0.069 0.000 1.058 112 W CA -0.144 57.233 57.345 0.054 0.000 1.633 112 W CB 0.706 30.214 29.460 0.080 0.000 1.067 112 W HN 0.540 nan 8.180 nan 0.000 0.554 113 S N -1.112 114.732 115.700 0.240 0.000 2.643 113 S HA 0.668 5.138 4.470 -0.000 0.000 0.270 113 S C -1.298 173.460 174.600 0.263 0.000 1.166 113 S CA -0.951 57.370 58.200 0.203 0.000 0.815 113 S CB 1.862 65.126 63.200 0.106 0.000 1.139 113 S HN -0.238 nan 8.310 nan 0.000 0.472 114 V N 2.216 122.226 119.914 0.161 0.000 2.334 114 V HA 0.511 4.630 4.120 -0.000 0.000 0.281 114 V C -2.635 173.374 176.094 -0.142 0.000 1.016 114 V CA -1.929 60.358 62.300 -0.022 0.000 0.832 114 V CB 1.000 32.742 31.823 -0.136 0.000 0.999 114 V HN 0.770 nan 8.190 nan 0.000 0.439 115 P HA 0.131 nan 4.420 nan 0.000 0.271 115 P C 0.455 177.627 177.300 -0.214 0.000 1.220 115 P CA 0.284 63.216 63.100 -0.280 0.000 0.768 115 P CB 1.556 32.995 31.700 -0.436 0.000 0.848 116 V N 2.040 121.927 119.914 -0.045 0.000 3.565 116 V HA 0.129 4.249 4.120 -0.000 0.000 0.260 116 V C 0.180 176.268 176.094 -0.011 0.000 1.231 116 V CA 0.992 63.298 62.300 0.009 0.000 1.100 116 V CB -0.432 31.486 31.823 0.158 0.000 0.807 116 V HN 0.785 nan 8.190 nan 0.000 0.454 117 N N -0.650 118.027 118.700 -0.038 0.000 3.179 117 N HA 0.337 5.077 4.740 -0.000 0.000 0.250 117 N C -1.644 173.776 175.510 -0.150 0.000 1.507 117 N CA -0.640 52.351 53.050 -0.099 0.000 0.883 117 N CB 1.148 39.553 38.487 -0.137 0.000 1.435 117 N HN -0.141 nan 8.380 nan 0.000 0.532 118 I N 0.704 121.120 120.570 -0.256 0.000 2.478 118 I HA 0.315 4.485 4.170 -0.000 0.000 0.287 118 I C -0.631 175.386 176.117 -0.167 0.000 1.042 118 I CA -0.246 60.874 61.300 -0.300 0.000 1.067 118 I CB 1.193 38.699 38.000 -0.824 0.000 1.233 118 I HN 0.573 nan 8.210 nan 0.000 0.431 119 H N 4.750 123.868 119.070 0.079 0.000 2.567 119 H HA 0.492 5.048 4.556 -0.000 0.000 0.345 119 H C -0.448 174.965 175.328 0.141 0.000 1.169 119 H CA -0.581 55.561 56.048 0.156 0.000 1.227 119 H CB 2.626 32.577 29.762 0.315 0.000 1.607 119 H HN 0.429 nan 8.280 nan 0.000 0.534 120 R N 0.607 121.195 120.500 0.145 0.000 2.445 120 R HA 0.189 4.529 4.340 -0.000 0.000 0.308 120 R C 0.719 176.920 176.300 -0.165 0.000 0.961 120 R CA -0.225 55.752 56.100 -0.206 0.000 0.862 120 R CB 1.177 31.075 30.300 -0.670 0.000 1.144 120 R HN 0.593 nan 8.270 nan 0.000 0.447 121 S N 2.774 118.409 115.700 -0.109 0.000 2.388 121 S HA -0.080 4.390 4.470 -0.000 0.000 0.223 121 S C 0.635 175.219 174.600 -0.027 0.000 1.034 121 S CA 0.684 58.863 58.200 -0.035 0.000 0.963 121 S CB 0.021 63.182 63.200 -0.064 0.000 0.827 121 S HN 0.790 nan 8.310 nan 0.000 0.481 122 N N 2.282 120.893 118.700 -0.148 0.000 3.298 122 N HA 0.183 4.923 4.740 -0.000 0.000 0.292 122 N C -1.014 174.391 175.510 -0.175 0.000 1.271 122 N CA -0.124 52.844 53.050 -0.137 0.000 1.184 122 N CB 0.394 38.775 38.487 -0.176 0.000 1.452 122 N HN 0.146 nan 8.380 nan 0.000 0.534 123 V N 1.264 121.075 119.914 -0.172 0.000 2.656 123 V HA 0.415 4.534 4.120 -0.000 0.000 0.307 123 V C -0.061 175.761 176.094 -0.455 0.000 1.051 123 V CA -0.862 61.204 62.300 -0.389 0.000 0.893 123 V CB 2.066 33.513 31.823 -0.626 0.000 0.999 123 V HN 0.530 nan 8.190 nan 0.000 0.426 124 M N 4.648 123.990 119.600 -0.429 0.000 2.205 124 M HA 0.531 5.011 4.480 -0.000 0.000 0.344 124 M C -1.818 174.362 176.300 -0.199 0.000 1.085 124 M CA -0.204 54.989 55.300 -0.179 0.000 1.001 124 M CB 1.149 33.739 32.600 -0.017 0.000 1.626 124 M HN 0.706 nan 8.290 nan 0.000 0.442 125 W N 5.566 127.090 121.300 0.372 0.000 2.551 125 W HA 0.631 5.291 4.660 -0.000 0.000 0.330 125 W C -0.986 175.824 176.519 0.486 0.000 1.063 125 W CA -0.219 57.326 57.345 0.333 0.000 1.222 125 W CB 0.835 30.409 29.460 0.189 0.000 1.349 125 W HN 0.628 nan 8.180 nan 0.000 0.536 126 Y N -0.620 120.003 120.300 0.538 0.000 2.750 126 Y HA 0.707 5.256 4.550 -0.000 0.000 0.335 126 Y C -1.866 174.224 175.900 0.316 0.000 1.252 126 Y CA -1.886 56.434 58.100 0.366 0.000 1.064 126 Y CB 0.489 39.150 38.460 0.335 0.000 1.321 126 Y HN 0.127 nan 8.280 nan 0.000 0.451 127 L N 3.137 124.583 121.223 0.372 0.000 2.276 127 L HA 0.523 4.862 4.340 -0.000 0.000 0.286 127 L C -1.896 175.123 176.870 0.248 0.000 1.024 127 L CA -2.480 52.491 54.840 0.218 0.000 0.826 127 L CB 1.083 43.216 42.059 0.123 0.000 1.211 127 L HN 0.517 nan 8.230 nan 0.000 0.422 128 P HA -0.227 nan 4.420 nan 0.000 0.216 128 P C 1.362 178.704 177.300 0.069 0.000 1.154 128 P CA 1.799 65.016 63.100 0.194 0.000 0.865 128 P CB 0.383 32.130 31.700 0.079 0.000 0.789 129 A N -0.551 122.271 122.820 0.005 0.000 1.933 129 A HA -0.193 4.126 4.320 -0.000 0.000 0.218 129 A C 2.099 179.577 177.584 -0.176 0.000 1.175 129 A CA 1.555 53.551 52.037 -0.068 0.000 0.628 129 A CB -0.807 18.152 19.000 -0.069 0.000 0.814 129 A HN 0.054 nan 8.150 nan 0.000 0.444 130 K N -0.602 119.650 120.400 -0.246 0.000 2.062 130 K HA 0.004 4.324 4.320 -0.000 0.000 0.205 130 K C 1.795 178.070 176.600 -0.541 0.000 1.051 130 K CA 0.752 56.650 56.287 -0.647 0.000 0.941 130 K CB -0.751 31.294 32.500 -0.759 0.000 0.719 130 K HN 0.366 nan 8.250 nan 0.000 0.440 131 L N 1.974 123.158 121.223 -0.066 0.000 2.042 131 L HA -0.147 4.193 4.340 -0.000 0.000 0.210 131 L C 2.476 179.386 176.870 0.066 0.000 1.076 131 L CA 1.688 56.613 54.840 0.143 0.000 0.749 131 L CB -0.713 41.422 42.059 0.127 0.000 0.893 131 L HN 0.192 nan 8.230 nan 0.000 0.432 132 K N -0.642 119.753 120.400 -0.009 0.000 2.009 132 K HA -0.166 4.154 4.320 -0.000 0.000 0.210 132 K C 2.039 178.611 176.600 -0.045 0.000 1.049 132 K CA 1.534 57.811 56.287 -0.018 0.000 0.929 132 K CB -0.585 31.897 32.500 -0.030 0.000 0.714 132 K HN 0.387 nan 8.250 nan 0.000 0.440 133 G N 0.092 108.802 108.800 -0.151 0.000 2.462 133 G HA2 -0.207 3.753 3.960 -0.000 0.000 0.220 133 G HA3 -0.207 3.753 3.960 -0.000 0.000 0.220 133 G C 0.878 175.723 174.900 -0.092 0.000 1.121 133 G CA 0.419 45.406 45.100 -0.188 0.000 0.758 133 G HN 0.388 nan 8.290 nan 0.000 0.559 134 W N 0.043 121.332 121.300 -0.018 0.000 3.197 134 W HA 0.331 4.991 4.660 -0.000 0.000 0.274 134 W C 1.644 178.152 176.519 -0.019 0.000 1.297 134 W CA 0.037 57.367 57.345 -0.024 0.000 1.662 134 W CB -0.434 29.000 29.460 -0.042 0.000 1.106 134 W HN 0.367 nan 8.180 nan 0.000 0.663 135 G N 1.375 110.278 108.800 0.172 0.000 2.198 135 G HA2 -0.192 3.767 3.960 -0.000 0.000 0.257 135 G HA3 -0.192 3.767 3.960 -0.000 0.000 0.257 135 G C -0.172 174.784 174.900 0.094 0.000 1.042 135 G CA 0.389 45.550 45.100 0.102 0.000 0.791 135 G HN 0.297 nan 8.290 nan 0.000 0.502 136 V N -3.658 116.329 119.914 0.122 0.000 2.960 136 V HA 0.871 4.991 4.120 -0.000 0.000 0.315 136 V C -0.022 176.112 176.094 0.067 0.000 1.087 136 V CA -1.877 60.479 62.300 0.092 0.000 0.982 136 V CB 2.071 33.963 31.823 0.116 0.000 1.039 136 V HN 0.135 nan 8.190 nan 0.000 0.437 137 N N 2.165 120.884 118.700 0.031 0.000 2.489 137 N HA 0.577 5.317 4.740 -0.000 0.000 0.284 137 N C -2.810 172.675 175.510 -0.041 0.000 1.158 137 N CA -1.578 51.463 53.050 -0.016 0.000 0.965 137 N CB 1.316 39.782 38.487 -0.034 0.000 1.195 137 N HN 0.631 nan 8.380 nan 0.000 0.506 138 P HA 0.176 nan 4.420 nan 0.000 0.271 138 P C -2.510 174.657 177.300 -0.223 0.000 1.233 138 P CA -0.852 62.084 63.100 -0.274 0.000 0.764 138 P CB -0.333 31.016 31.700 -0.585 0.000 0.825 139 P HA 0.226 nan 4.420 nan 0.000 0.271 139 P C 0.509 177.650 177.300 -0.265 0.000 1.220 139 P CA -0.098 62.854 63.100 -0.246 0.000 0.768 139 P CB 1.171 32.709 31.700 -0.269 0.000 0.848 140 R N 0.722 121.098 120.500 -0.207 0.000 2.280 140 R HA 0.109 4.449 4.340 -0.000 0.000 0.195 140 R C 0.844 176.989 176.300 -0.259 0.000 0.935 140 R CA 0.650 56.624 56.100 -0.210 0.000 1.033 140 R CB 0.198 30.417 30.300 -0.135 0.000 0.964 140 R HN 0.636 nan 8.270 nan 0.000 0.489 141 T N -5.111 109.289 114.554 -0.257 0.000 2.883 141 T HA 0.185 4.535 4.350 -0.000 0.000 0.296 141 T C 0.217 174.765 174.700 -0.253 0.000 1.117 141 T CA -0.943 61.004 62.100 -0.254 0.000 1.006 141 T CB 1.039 69.850 68.868 -0.096 0.000 1.191 141 T HN 0.165 nan 8.240 nan 0.000 0.508 142 W N 0.465 121.738 121.300 -0.046 0.000 2.402 142 W HA 0.012 4.672 4.660 -0.000 0.000 0.286 142 W C 1.786 178.342 176.519 0.062 0.000 1.221 142 W CA 0.665 57.996 57.345 -0.023 0.000 1.257 142 W CB -0.134 29.276 29.460 -0.084 0.000 1.120 142 W HN 0.737 nan 8.180 nan 0.000 0.551 143 D N 0.322 120.851 120.400 0.214 0.000 2.097 143 D HA -0.162 4.478 4.640 -0.000 0.000 0.195 143 D C 1.826 178.192 176.300 0.111 0.000 0.989 143 D CA 1.446 55.534 54.000 0.146 0.000 0.827 143 D CB -0.399 40.453 40.800 0.087 0.000 0.966 143 D HN 0.195 nan 8.370 nan 0.000 0.456 144 K N -0.230 120.205 120.400 0.058 0.000 2.097 144 K HA -0.104 4.216 4.320 -0.000 0.000 0.205 144 K C 2.118 178.725 176.600 0.012 0.000 1.050 144 K CA 0.397 56.691 56.287 0.010 0.000 0.938 144 K CB -0.264 32.212 32.500 -0.041 0.000 0.718 144 K HN 0.118 nan 8.250 nan 0.000 0.442 145 F N 1.942 121.821 119.950 -0.118 0.000 2.095 145 F HA -0.210 4.317 4.527 -0.000 0.000 0.298 145 F C 1.774 177.578 175.800 0.007 0.000 1.104 145 F CA 1.368 59.285 58.000 -0.139 0.000 1.232 145 F CB -0.102 38.819 39.000 -0.131 0.000 0.987 145 F HN -0.112 nan 8.300 nan 0.000 0.475 146 L N -0.187 121.202 121.223 0.275 0.000 2.093 146 L HA -0.152 4.188 4.340 -0.000 0.000 0.208 146 L C 2.814 179.694 176.870 0.017 0.000 1.085 146 L CA 0.995 55.935 54.840 0.167 0.000 0.755 146 L CB -1.127 41.065 42.059 0.221 0.000 0.904 146 L HN 0.266 nan 8.230 nan 0.000 0.435 147 A N -0.324 122.506 122.820 0.017 0.000 1.877 147 A HA -0.196 4.123 4.320 -0.000 0.000 0.216 147 A C 2.370 179.925 177.584 -0.049 0.000 1.186 147 A CA 2.346 54.377 52.037 -0.010 0.000 0.620 147 A CB -0.938 18.062 19.000 0.001 0.000 0.822 147 A HN 0.357 nan 8.150 nan 0.000 0.443 148 T N -0.769 113.736 114.554 -0.081 0.000 2.746 148 T HA -0.184 4.166 4.350 -0.000 0.000 0.267 148 T C 1.894 176.523 174.700 -0.119 0.000 1.039 148 T CA 1.575 63.625 62.100 -0.084 0.000 1.142 148 T CB -0.670 68.155 68.868 -0.071 0.000 0.866 148 T HN 0.563 nan 8.240 nan 0.000 0.444 149 C N 1.151 120.324 119.300 -0.213 0.000 2.425 149 C HA -0.068 4.391 4.460 -0.000 0.000 0.277 149 C C 2.886 177.797 174.990 -0.132 0.000 1.280 149 C CA 0.645 59.538 59.018 -0.208 0.000 1.744 149 C CB -1.086 26.475 27.740 -0.299 0.000 1.989 149 C HN 0.632 nan 8.230 nan 0.000 0.491 150 Q N 0.602 120.349 119.800 -0.089 0.000 2.020 150 Q HA -0.201 4.139 4.340 -0.000 0.000 0.202 150 Q C 2.086 178.045 176.000 -0.070 0.000 0.982 150 Q CA 2.401 58.169 55.803 -0.059 0.000 0.838 150 Q CB -0.294 28.426 28.738 -0.030 0.000 0.899 150 Q HN 0.620 nan 8.270 nan 0.000 0.423 151 T N 1.795 116.308 114.554 -0.068 0.000 2.624 151 T HA -0.218 4.132 4.350 -0.000 0.000 0.268 151 T C 1.809 176.442 174.700 -0.111 0.000 1.041 151 T CA 1.766 63.826 62.100 -0.067 0.000 1.159 151 T CB -0.373 68.465 68.868 -0.049 0.000 0.863 151 T HN 0.271 nan 8.240 nan 0.000 0.434 152 L N 0.279 121.397 121.223 -0.175 0.000 2.083 152 L HA -0.098 4.242 4.340 -0.000 0.000 0.209 152 L C 2.693 179.408 176.870 -0.259 0.000 1.083 152 L CA 1.361 56.014 54.840 -0.310 0.000 0.752 152 L CB -0.471 41.313 42.059 -0.459 0.000 0.899 152 L HN 0.240 nan 8.230 nan 0.000 0.433 153 K N -0.158 120.138 120.400 -0.174 0.000 2.097 153 K HA -0.199 4.121 4.320 -0.000 0.000 0.206 153 K C 2.096 178.644 176.600 -0.088 0.000 1.049 153 K CA 1.281 57.495 56.287 -0.122 0.000 0.933 153 K CB -0.118 32.333 32.500 -0.081 0.000 0.717 153 K HN 0.415 nan 8.250 nan 0.000 0.442 154 Q N 0.540 120.295 119.800 -0.076 0.000 2.297 154 Q HA -0.067 4.273 4.340 -0.000 0.000 0.204 154 Q C 1.300 177.274 176.000 -0.044 0.000 0.962 154 Q CA 0.962 56.737 55.803 -0.048 0.000 0.879 154 Q CB 0.170 28.886 28.738 -0.036 0.000 0.947 154 Q HN 0.198 nan 8.270 nan 0.000 0.462 155 K N -0.850 119.509 120.400 -0.069 0.000 2.487 155 K HA 0.064 4.383 4.320 -0.000 0.000 0.192 155 K C 0.789 177.363 176.600 -0.044 0.000 1.027 155 K CA 0.573 56.831 56.287 -0.047 0.000 1.054 155 K CB 0.608 33.072 32.500 -0.060 0.000 0.824 155 K HN 0.324 nan 8.250 nan 0.000 0.510 156 G N 1.280 110.040 108.800 -0.066 0.000 2.184 156 G HA2 -0.201 3.758 3.960 -0.000 0.000 0.206 156 G HA3 -0.201 3.758 3.960 -0.000 0.000 0.206 156 G C -0.341 174.519 174.900 -0.066 0.000 0.995 156 G CA -0.539 44.536 45.100 -0.042 0.000 0.651 156 G HN 0.166 nan 8.290 nan 0.000 0.511 157 L N 2.246 123.377 121.223 -0.153 0.000 2.334 157 L HA 0.523 4.863 4.340 -0.000 0.000 0.286 157 L C 1.486 178.273 176.870 -0.139 0.000 1.108 157 L CA 0.101 54.825 54.840 -0.193 0.000 0.875 157 L CB 0.076 41.866 42.059 -0.448 0.000 1.246 157 L HN 0.311 nan 8.230 nan 0.000 0.439 158 E N 3.473 123.629 120.200 -0.073 0.000 2.153 158 E HA -0.065 4.285 4.350 -0.000 0.000 0.194 158 E C 0.292 176.869 176.600 -0.039 0.000 0.988 158 E CA 1.086 57.458 56.400 -0.046 0.000 0.811 158 E CB 0.175 29.863 29.700 -0.020 0.000 0.746 158 E HN 0.696 nan 8.360 nan 0.000 0.466 159 A N 1.085 123.882 122.820 -0.038 0.000 3.030 159 A HA 0.319 4.639 4.320 -0.000 0.000 0.335 159 A C -2.212 175.362 177.584 -0.017 0.000 1.089 159 A CA -1.167 50.865 52.037 -0.007 0.000 0.807 159 A CB 0.558 19.570 19.000 0.020 0.000 1.099 159 A HN -0.115 nan 8.150 nan 0.000 0.474 160 P HA -0.072 nan 4.420 nan 0.000 0.220 160 P C 0.359 177.714 177.300 0.091 0.000 1.148 160 P CA 0.698 63.743 63.100 -0.091 0.000 0.803 160 P CB 0.167 31.784 31.700 -0.138 0.000 0.782 161 L N -0.351 120.991 121.223 0.198 0.000 2.275 161 L HA 0.598 4.937 4.340 -0.000 0.000 0.288 161 L C -0.242 176.767 176.870 0.231 0.000 1.046 161 L CA -1.221 53.825 54.840 0.343 0.000 0.805 161 L CB 0.554 42.891 42.059 0.464 0.000 1.193 161 L HN -0.170 nan 8.230 nan 0.000 0.426 162 A N 5.306 128.272 122.820 0.244 0.000 2.363 162 A HA 0.668 4.988 4.320 -0.000 0.000 0.270 162 A C -0.974 176.719 177.584 0.181 0.000 1.121 162 A CA -0.321 51.827 52.037 0.184 0.000 0.800 162 A CB 0.594 19.704 19.000 0.184 0.000 1.052 162 A HN 0.762 nan 8.150 nan 0.000 0.493 163 L N 1.533 122.832 121.223 0.126 0.000 2.518 163 L HA 0.780 5.119 4.340 -0.000 0.000 0.257 163 L C 0.257 177.158 176.870 0.052 0.000 0.980 163 L CA 0.457 55.358 54.840 0.100 0.000 0.837 163 L CB 1.932 44.055 42.059 0.106 0.000 1.410 163 L HN 0.936 nan 8.230 nan 0.000 0.410 164 G N 1.132 109.934 108.800 0.005 0.000 3.211 164 G HA2 0.444 4.404 3.960 -0.000 0.000 0.167 164 G HA3 0.444 4.404 3.960 -0.000 0.000 0.167 164 G C -0.821 174.040 174.900 -0.065 0.000 1.212 164 G CA -0.109 44.970 45.100 -0.036 0.000 0.928 164 G HN 0.797 nan 8.290 nan 0.000 0.607 165 E N 0.087 120.221 120.200 -0.110 0.000 2.435 165 E HA -0.017 4.332 4.350 -0.000 0.000 0.256 165 E C 0.927 177.470 176.600 -0.095 0.000 1.245 165 E CA -0.185 56.173 56.400 -0.070 0.000 0.989 165 E CB 0.535 30.228 29.700 -0.012 0.000 0.983 165 E HN 0.410 nan 8.360 nan 0.000 0.480 166 N N 1.324 120.038 118.700 0.024 0.000 2.049 166 N HA -0.234 4.506 4.740 -0.000 0.000 0.198 166 N C 1.696 177.288 175.510 0.136 0.000 1.030 166 N CA 2.451 55.554 53.050 0.089 0.000 0.870 166 N CB -0.436 38.116 38.487 0.109 0.000 1.045 166 N HN 0.861 nan 8.380 nan 0.000 0.434 167 W N 1.363 122.744 121.300 0.135 0.000 2.392 167 W HA -0.091 4.569 4.660 -0.000 0.000 0.279 167 W C 1.748 178.422 176.519 0.258 0.000 1.225 167 W CA 1.651 59.091 57.345 0.158 0.000 1.233 167 W CB -1.364 28.155 29.460 0.098 0.000 1.122 167 W HN 0.128 nan 8.180 nan 0.000 0.561 168 T N -0.567 113.631 114.554 -0.593 0.000 2.995 168 T HA -0.161 4.189 4.350 -0.000 0.000 0.269 168 T C 1.719 176.465 174.700 0.076 0.000 1.091 168 T CA 1.597 63.419 62.100 -0.463 0.000 1.128 168 T CB -0.440 68.072 68.868 -0.593 0.000 0.891 168 T HN 0.346 nan 8.240 nan 0.000 0.492 169 Q N 0.686 120.571 119.800 0.141 0.000 2.096 169 Q HA -0.005 4.335 4.340 -0.000 0.000 0.197 169 Q C 2.696 178.948 176.000 0.420 0.000 0.964 169 Q CA 1.206 57.210 55.803 0.335 0.000 0.838 169 Q CB -0.197 28.731 28.738 0.317 0.000 0.906 169 Q HN 0.653 nan 8.270 nan 0.000 0.444 170 Q N -0.191 119.819 119.800 0.350 0.000 2.135 170 Q HA -0.239 4.101 4.340 -0.000 0.000 0.204 170 Q C 1.841 178.124 176.000 0.471 0.000 0.981 170 Q CA 1.576 57.622 55.803 0.404 0.000 0.856 170 Q CB -0.219 28.782 28.738 0.437 0.000 0.902 170 Q HN 0.503 nan 8.270 nan 0.000 0.425 171 H N 0.448 119.752 119.070 0.391 0.000 2.321 171 H HA -0.157 4.398 4.556 -0.000 0.000 0.300 171 H C 1.985 177.499 175.328 0.311 0.000 1.087 171 H CA 1.496 57.788 56.048 0.406 0.000 1.319 171 H CB -0.018 30.036 29.762 0.486 0.000 1.379 171 H HN 0.177 nan 8.280 nan 0.000 0.501 172 L N -0.295 121.215 121.223 0.478 0.000 2.012 172 L HA -0.163 4.177 4.340 -0.000 0.000 0.210 172 L C 2.193 179.221 176.870 0.264 0.000 1.073 172 L CA 2.115 57.184 54.840 0.382 0.000 0.748 172 L CB -1.037 41.275 42.059 0.422 0.000 0.891 172 L HN 0.527 nan 8.230 nan 0.000 0.431 173 W N 1.261 122.573 121.300 0.020 0.000 2.338 173 W HA -0.270 4.390 4.660 -0.000 0.000 0.304 173 W C 2.498 178.875 176.519 -0.236 0.000 1.212 173 W CA 2.442 59.533 57.345 -0.423 0.000 1.264 173 W CB -0.135 28.825 29.460 -0.833 0.000 1.142 173 W HN 0.542 nan 8.180 nan 0.000 0.512 174 E N -0.928 119.340 120.200 0.114 0.000 2.150 174 E HA -0.173 4.177 4.350 -0.000 0.000 0.193 174 E C 2.048 178.368 176.600 -0.466 0.000 0.985 174 E CA 1.639 57.957 56.400 -0.136 0.000 0.814 174 E CB -0.803 28.951 29.700 0.089 0.000 0.752 174 E HN 0.125 nan 8.360 nan 0.000 0.466 175 S N 0.550 116.099 115.700 -0.253 0.000 2.355 175 S HA -0.098 4.372 4.470 -0.000 0.000 0.222 175 S C 2.084 176.613 174.600 -0.119 0.000 1.031 175 S CA 1.125 59.234 58.200 -0.151 0.000 0.993 175 S CB -0.143 63.099 63.200 0.070 0.000 0.859 175 S HN 0.186 nan 8.310 nan 0.000 0.453 176 V N 2.053 121.796 119.914 -0.285 0.000 2.287 176 V HA -0.229 3.891 4.120 -0.000 0.000 0.248 176 V C 2.630 178.404 176.094 -0.534 0.000 1.053 176 V CA 1.818 63.792 62.300 -0.543 0.000 1.027 176 V CB -1.211 30.145 31.823 -0.779 0.000 0.646 176 V HN 0.539 nan 8.190 nan 0.000 0.447 177 A N -0.201 122.132 122.820 -0.811 0.000 1.902 177 A HA -0.208 4.112 4.320 -0.000 0.000 0.217 177 A C 2.171 179.539 177.584 -0.360 0.000 1.181 177 A CA 2.157 53.756 52.037 -0.730 0.000 0.623 177 A CB -0.593 17.746 19.000 -1.102 0.000 0.818 177 A HN 0.474 nan 8.150 nan 0.000 0.443 178 L N -0.330 120.618 121.223 -0.459 0.000 2.046 178 L HA -0.029 4.310 4.340 -0.000 0.000 0.208 178 L C 2.597 179.367 176.870 -0.165 0.000 1.077 178 L CA 2.203 56.815 54.840 -0.379 0.000 0.747 178 L CB -0.732 40.966 42.059 -0.601 0.000 0.896 178 L HN 0.322 nan 8.230 nan 0.000 0.432 179 A N -1.204 121.561 122.820 -0.092 0.000 1.898 179 A HA -0.105 4.215 4.320 -0.000 0.000 0.216 179 A C 2.235 179.828 177.584 0.015 0.000 1.181 179 A CA 1.881 53.935 52.037 0.030 0.000 0.620 179 A CB -0.995 18.173 19.000 0.279 0.000 0.819 179 A HN 0.299 nan 8.150 nan 0.000 0.442 180 V N -0.237 119.652 119.914 -0.042 0.000 2.453 180 V HA -0.156 3.964 4.120 -0.000 0.000 0.247 180 V C 2.412 178.483 176.094 -0.038 0.000 1.048 180 V CA 1.757 64.029 62.300 -0.047 0.000 1.049 180 V CB -0.515 31.239 31.823 -0.115 0.000 0.672 180 V HN 0.539 nan 8.190 nan 0.000 0.457 181 L N -0.571 120.624 121.223 -0.046 0.000 2.307 181 L HA 0.400 4.739 4.340 -0.000 0.000 0.211 181 L C 1.262 178.137 176.870 0.009 0.000 1.099 181 L CA 0.735 55.566 54.840 -0.015 0.000 0.816 181 L CB -0.581 41.485 42.059 0.012 0.000 0.952 181 L HN 0.531 nan 8.230 nan 0.000 0.455 182 G N 0.321 109.125 108.800 0.007 0.000 2.846 182 G HA2 -0.198 3.762 3.960 -0.000 0.000 0.660 182 G HA3 -0.198 3.762 3.960 -0.000 0.000 0.660 182 G C -2.088 172.854 174.900 0.069 0.000 1.464 182 G CA -0.315 44.796 45.100 0.018 0.000 0.891 182 G HN 0.032 nan 8.290 nan 0.000 0.552 183 P HA -0.040 nan 4.420 nan 0.000 0.217 183 P C 1.064 178.469 177.300 0.175 0.000 1.150 183 P CA 1.755 64.938 63.100 0.137 0.000 0.832 183 P CB 0.080 31.834 31.700 0.090 0.000 0.787 184 D N 0.114 120.571 120.400 0.096 0.000 2.097 184 D HA -0.133 4.506 4.640 -0.000 0.000 0.197 184 D C 1.621 177.946 176.300 0.042 0.000 0.984 184 D CA 1.137 55.176 54.000 0.065 0.000 0.826 184 D CB -0.580 40.238 40.800 0.030 0.000 0.973 184 D HN 0.122 nan 8.370 nan 0.000 0.460 185 D N -0.081 120.337 120.400 0.031 0.000 2.183 185 D HA -0.106 4.534 4.640 -0.000 0.000 0.203 185 D C 1.832 178.102 176.300 -0.050 0.000 0.969 185 D CA 0.186 54.166 54.000 -0.033 0.000 0.842 185 D CB -0.274 40.501 40.800 -0.041 0.000 0.957 185 D HN 0.381 nan 8.370 nan 0.000 0.484 186 W N 2.135 123.368 121.300 -0.112 0.000 2.317 186 W HA -0.249 4.410 4.660 -0.000 0.000 0.318 186 W C 1.431 177.929 176.519 -0.036 0.000 1.227 186 W CA 1.107 58.406 57.345 -0.077 0.000 1.269 186 W CB -0.318 29.157 29.460 0.025 0.000 1.155 186 W HN -0.063 nan 8.180 nan 0.000 0.484 187 N N 0.987 119.724 118.700 0.061 0.000 2.149 187 N HA -0.204 4.536 4.740 -0.000 0.000 0.188 187 N C 1.143 176.548 175.510 -0.176 0.000 1.019 187 N CA 1.765 54.812 53.050 -0.005 0.000 0.857 187 N CB -1.094 37.453 38.487 0.101 0.000 0.997 187 N HN 0.234 nan 8.380 nan 0.000 0.426 188 N N 0.721 119.292 118.700 -0.214 0.000 2.381 188 N HA -0.020 4.720 4.740 -0.000 0.000 0.182 188 N C 1.734 176.958 175.510 -0.477 0.000 1.025 188 N CA 0.235 53.128 53.050 -0.263 0.000 0.888 188 N CB -0.193 38.181 38.487 -0.189 0.000 0.965 188 N HN 0.325 nan 8.380 nan 0.000 0.438 189 L N -1.165 119.559 121.223 -0.832 0.000 2.046 189 L HA -0.128 4.212 4.340 -0.000 0.000 0.208 189 L C 1.726 177.896 176.870 -1.167 0.000 1.077 189 L CA 1.284 55.325 54.840 -1.332 0.000 0.747 189 L CB -0.362 40.405 42.059 -2.154 0.000 0.896 189 L HN 0.257 nan 8.230 nan 0.000 0.432 190 W N -0.042 120.998 121.300 -0.433 0.000 2.863 190 W HA -0.032 4.628 4.660 -0.000 0.000 0.258 190 W C 2.000 178.385 176.519 -0.224 0.000 1.298 190 W CA 0.113 57.243 57.345 -0.358 0.000 1.451 190 W CB -0.327 28.890 29.460 -0.405 0.000 1.107 190 W HN 0.307 nan 8.180 nan 0.000 0.641 191 N N 0.131 118.783 118.700 -0.079 0.000 2.336 191 N HA 0.173 4.913 4.740 -0.000 0.000 0.189 191 N C 1.442 176.904 175.510 -0.080 0.000 1.113 191 N CA 0.790 53.809 53.050 -0.051 0.000 0.858 191 N CB -0.068 38.397 38.487 -0.037 0.000 0.970 191 N HN 0.087 nan 8.380 nan 0.000 0.471 192 G N 0.286 109.000 108.800 -0.143 0.000 2.179 192 G HA2 -0.372 3.588 3.960 -0.000 0.000 0.260 192 G HA3 -0.372 3.588 3.960 -0.000 0.000 0.260 192 G C 0.916 175.743 174.900 -0.122 0.000 0.977 192 G CA 0.596 45.624 45.100 -0.120 0.000 0.641 192 G HN 0.469 nan 8.290 nan 0.000 0.533 193 K N -1.109 119.206 120.400 -0.141 0.000 2.228 193 K HA 0.268 4.588 4.320 -0.000 0.000 0.202 193 K C 0.782 177.299 176.600 -0.138 0.000 1.051 193 K CA 0.628 56.847 56.287 -0.113 0.000 0.960 193 K CB 0.276 32.720 32.500 -0.093 0.000 0.743 193 K HN 0.361 nan 8.250 nan 0.000 0.458 194 L N 1.659 122.751 121.223 -0.219 0.000 2.305 194 L HA 0.229 4.568 4.340 -0.000 0.000 0.284 194 L C -0.909 175.780 176.870 -0.302 0.000 1.013 194 L CA -0.418 54.278 54.840 -0.240 0.000 0.819 194 L CB 1.237 43.123 42.059 -0.289 0.000 1.227 194 L HN -0.179 nan 8.230 nan 0.000 0.417 195 K N 3.992 124.286 120.400 -0.176 0.000 2.202 195 K HA 0.175 4.494 4.320 -0.000 0.000 0.264 195 K C 0.486 177.016 176.600 -0.116 0.000 1.010 195 K CA -0.103 56.126 56.287 -0.097 0.000 0.940 195 K CB 0.794 33.300 32.500 0.009 0.000 0.983 195 K HN 0.527 nan 8.250 nan 0.000 0.475 196 F N 0.518 120.475 119.950 0.011 0.000 2.365 196 F HA -0.155 4.372 4.527 -0.000 0.000 0.300 196 F C 2.357 178.245 175.800 0.147 0.000 1.090 196 F CA 1.090 59.159 58.000 0.114 0.000 1.408 196 F CB -0.169 38.952 39.000 0.202 0.000 1.060 196 F HN 0.606 nan 8.300 nan 0.000 0.534 197 T N -3.569 111.128 114.554 0.238 0.000 3.129 197 T HA -0.052 4.298 4.350 -0.000 0.000 0.251 197 T C 0.647 175.411 174.700 0.107 0.000 1.117 197 T CA -0.223 61.975 62.100 0.162 0.000 1.034 197 T CB -0.385 68.554 68.868 0.117 0.000 0.968 197 T HN 0.107 nan 8.240 nan 0.000 0.526 198 D N 2.790 123.232 120.400 0.070 0.000 2.488 198 D HA 0.033 4.673 4.640 -0.000 0.000 0.238 198 D C -1.474 174.863 176.300 0.062 0.000 1.138 198 D CA -1.492 52.529 54.000 0.037 0.000 0.873 198 D CB 1.558 42.349 40.800 -0.015 0.000 1.183 198 D HN 0.007 nan 8.370 nan 0.000 0.458 199 P HA -0.180 nan 4.420 nan 0.000 0.217 199 P C 1.031 178.369 177.300 0.063 0.000 1.151 199 P CA 1.536 64.675 63.100 0.065 0.000 0.849 199 P CB 0.228 31.956 31.700 0.047 0.000 0.787 200 K N -0.680 119.741 120.400 0.034 0.000 2.063 200 K HA -0.094 4.226 4.320 -0.000 0.000 0.208 200 K C 2.113 178.729 176.600 0.026 0.000 1.048 200 K CA 1.665 57.962 56.287 0.017 0.000 0.928 200 K CB -0.580 31.912 32.500 -0.012 0.000 0.713 200 K HN 0.089 nan 8.250 nan 0.000 0.442 201 A N 0.782 123.628 122.820 0.043 0.000 2.021 201 A HA -0.022 4.297 4.320 -0.000 0.000 0.216 201 A C 2.281 180.023 177.584 0.263 0.000 1.163 201 A CA 0.653 52.743 52.037 0.089 0.000 0.676 201 A CB -0.233 18.792 19.000 0.042 0.000 0.818 201 A HN 0.043 nan 8.150 nan 0.000 0.453 202 V N 0.169 120.244 119.914 0.268 0.000 2.343 202 V HA -0.236 3.884 4.120 -0.000 0.000 0.247 202 V C 2.572 178.852 176.094 0.310 0.000 1.051 202 V CA 2.166 64.681 62.300 0.358 0.000 1.036 202 V CB -0.791 31.170 31.823 0.231 0.000 0.654 202 V HN 0.650 nan 8.190 nan 0.000 0.451 203 R N 0.205 120.810 120.500 0.174 0.000 2.127 203 R HA -0.179 4.160 4.340 -0.000 0.000 0.238 203 R C 2.288 178.630 176.300 0.070 0.000 1.134 203 R CA 1.487 57.658 56.100 0.119 0.000 0.975 203 R CB -0.395 29.945 30.300 0.066 0.000 0.865 203 R HN 0.512 nan 8.270 nan 0.000 0.447 204 A N 0.157 122.978 122.820 0.002 0.000 1.908 204 A HA -0.196 4.124 4.320 -0.000 0.000 0.218 204 A C 1.756 179.228 177.584 -0.187 0.000 1.181 204 A CA 1.438 53.348 52.037 -0.211 0.000 0.627 204 A CB -0.947 17.818 19.000 -0.392 0.000 0.818 204 A HN 0.578 nan 8.150 nan 0.000 0.445 205 W N -0.315 121.036 121.300 0.084 0.000 2.388 205 W HA -0.060 4.600 4.660 -0.000 0.000 0.294 205 W C 2.370 178.957 176.519 0.113 0.000 1.212 205 W CA 0.907 58.272 57.345 0.033 0.000 1.271 205 W CB -0.060 29.403 29.460 0.004 0.000 1.126 205 W HN 0.348 nan 8.180 nan 0.000 0.535 206 E N 0.549 120.963 120.200 0.357 0.000 2.058 206 E HA -0.196 4.154 4.350 -0.000 0.000 0.194 206 E C 2.032 178.744 176.600 0.187 0.000 0.997 206 E CA 1.768 58.338 56.400 0.284 0.000 0.801 206 E CB -0.373 29.447 29.700 0.200 0.000 0.746 206 E HN 0.124 nan 8.360 nan 0.000 0.450 207 V N 1.143 121.104 119.914 0.078 0.000 2.295 207 V HA -0.243 3.876 4.120 -0.000 0.000 0.246 207 V C 2.281 178.328 176.094 -0.079 0.000 1.049 207 V CA 1.902 64.182 62.300 -0.033 0.000 1.024 207 V CB -0.740 30.994 31.823 -0.147 0.000 0.648 207 V HN 0.258 nan 8.190 nan 0.000 0.447 208 F N 2.157 121.967 119.950 -0.234 0.000 2.120 208 F HA -0.133 4.393 4.527 -0.000 0.000 0.300 208 F C 2.160 177.995 175.800 0.058 0.000 1.095 208 F CA 1.731 59.599 58.000 -0.219 0.000 1.249 208 F CB -0.856 37.995 39.000 -0.248 0.000 0.995 208 F HN 0.141 nan 8.300 nan 0.000 0.480 209 G N 0.102 109.061 108.800 0.265 0.000 2.418 209 G HA2 -0.240 3.719 3.960 -0.000 0.000 0.217 209 G HA3 -0.240 3.719 3.960 -0.000 0.000 0.217 209 G C 1.828 176.785 174.900 0.094 0.000 1.158 209 G CA 0.709 46.024 45.100 0.359 0.000 0.771 209 G HN 0.341 nan 8.290 nan 0.000 0.545 210 R N -0.243 120.301 120.500 0.074 0.000 2.081 210 R HA -0.015 4.325 4.340 -0.000 0.000 0.235 210 R C 2.635 178.959 176.300 0.041 0.000 1.131 210 R CA 1.125 57.259 56.100 0.058 0.000 0.960 210 R CB -0.520 29.825 30.300 0.074 0.000 0.856 210 R HN 0.309 nan 8.270 nan 0.000 0.436 211 V N 1.235 121.121 119.914 -0.047 0.000 2.358 211 V HA -0.205 3.915 4.120 -0.000 0.000 0.246 211 V C 2.151 178.221 176.094 -0.040 0.000 1.047 211 V CA 1.303 63.589 62.300 -0.025 0.000 1.035 211 V CB -0.393 31.211 31.823 -0.365 0.000 0.658 211 V HN 0.197 nan 8.190 nan 0.000 0.452 212 L N 0.140 121.233 121.223 -0.217 0.000 2.131 212 L HA -0.141 4.198 4.340 -0.000 0.000 0.210 212 L C 1.813 178.662 176.870 -0.036 0.000 1.092 212 L CA 1.825 56.552 54.840 -0.189 0.000 0.759 212 L CB -0.767 41.107 42.059 -0.308 0.000 0.903 212 L HN 0.298 nan 8.230 nan 0.000 0.435 213 D N -2.001 118.398 120.400 -0.002 0.000 2.378 213 D HA -0.048 4.591 4.640 -0.000 0.000 0.227 213 D C 1.723 178.049 176.300 0.042 0.000 1.012 213 D CA 0.520 54.532 54.000 0.020 0.000 0.905 213 D CB -0.050 40.763 40.800 0.022 0.000 0.895 213 D HN 0.393 nan 8.370 nan 0.000 0.532 214 C N 0.413 119.761 119.300 0.080 0.000 2.791 214 C HA 0.528 4.988 4.460 -0.000 0.000 0.270 214 C C 1.291 176.345 174.990 0.107 0.000 1.257 214 C CA -0.777 58.302 59.018 0.102 0.000 1.699 214 C CB -0.971 26.882 27.740 0.188 0.000 1.904 214 C HN 0.219 nan 8.230 nan 0.000 0.603 215 A N 2.450 125.324 122.820 0.089 0.000 2.264 215 A HA 0.513 4.833 4.320 -0.000 0.000 0.304 215 A C 0.172 177.792 177.584 0.060 0.000 1.100 215 A CA -0.412 51.680 52.037 0.091 0.000 0.839 215 A CB 0.300 19.349 19.000 0.080 0.000 1.121 215 A HN 0.610 nan 8.150 nan 0.000 0.496 216 N N 1.247 119.985 118.700 0.063 0.000 2.492 216 N HA 0.006 4.746 4.740 -0.000 0.000 0.262 216 N C -0.049 175.483 175.510 0.036 0.000 1.202 216 N CA -0.275 52.802 53.050 0.045 0.000 0.926 216 N CB 0.882 39.398 38.487 0.049 0.000 1.078 216 N HN 0.500 nan 8.380 nan 0.000 0.454 217 K N 0.779 121.194 120.400 0.026 0.000 2.365 217 K HA -0.096 4.223 4.320 -0.000 0.000 0.199 217 K C 0.515 177.127 176.600 0.019 0.000 1.045 217 K CA 0.788 57.087 56.287 0.019 0.000 0.962 217 K CB -0.181 32.326 32.500 0.012 0.000 0.759 217 K HN 0.745 nan 8.250 nan 0.000 0.469 218 D N -0.255 120.158 120.400 0.021 0.000 2.336 218 D HA 0.088 4.727 4.640 -0.000 0.000 0.228 218 D C 1.263 177.576 176.300 0.021 0.000 1.120 218 D CA 0.115 54.127 54.000 0.019 0.000 0.839 218 D CB 0.132 40.942 40.800 0.017 0.000 0.932 218 D HN -0.070 nan 8.370 nan 0.000 0.509 219 A N 1.232 124.069 122.820 0.027 0.000 1.917 219 A HA -0.061 4.259 4.320 -0.000 0.000 0.219 219 A C 2.426 180.022 177.584 0.020 0.000 1.182 219 A CA 2.069 54.123 52.037 0.028 0.000 0.633 219 A CB -0.888 18.137 19.000 0.041 0.000 0.819 219 A HN 0.393 nan 8.150 nan 0.000 0.448 220 A N -0.848 121.986 122.820 0.024 0.000 1.986 220 A HA 0.070 4.389 4.320 -0.000 0.000 0.220 220 A C 2.178 179.773 177.584 0.019 0.000 1.171 220 A CA 1.899 53.950 52.037 0.024 0.000 0.640 220 A CB -1.040 17.975 19.000 0.025 0.000 0.811 220 A HN 0.884 nan 8.150 nan 0.000 0.451 221 G N -1.386 107.423 108.800 0.016 0.000 3.042 221 G HA2 0.416 4.375 3.960 -0.000 0.000 0.212 221 G HA3 0.416 4.375 3.960 -0.000 0.000 0.212 221 G C 0.330 175.236 174.900 0.009 0.000 1.166 221 G CA -0.281 44.828 45.100 0.014 0.000 0.767 221 G HN 0.361 nan 8.290 nan 0.000 0.546 222 L N 1.850 123.075 121.223 0.004 0.000 2.322 222 L HA 0.412 4.751 4.340 -0.000 0.000 0.279 222 L C 0.812 177.675 176.870 -0.012 0.000 1.036 222 L CA -0.838 53.998 54.840 -0.008 0.000 0.807 222 L CB 1.835 43.890 42.059 -0.006 0.000 1.226 222 L HN 0.134 nan 8.230 nan 0.000 0.433 223 S N 1.596 117.277 115.700 -0.031 0.000 2.600 223 S HA 0.044 4.514 4.470 -0.000 0.000 0.265 223 S C 1.193 175.771 174.600 -0.036 0.000 1.325 223 S CA -0.706 57.477 58.200 -0.029 0.000 1.002 223 S CB 0.598 63.711 63.200 -0.144 0.000 0.921 223 S HN 0.884 nan 8.310 nan 0.000 0.554 224 W N 1.136 122.447 121.300 0.018 0.000 2.342 224 W HA -0.206 4.454 4.660 -0.000 0.000 0.297 224 W C 1.189 177.667 176.519 -0.068 0.000 1.213 224 W CA 1.276 58.613 57.345 -0.013 0.000 1.251 224 W CB -1.185 28.397 29.460 0.203 0.000 1.136 224 W HN 0.667 nan 8.180 nan 0.000 0.526 225 Q N 1.072 120.288 119.800 -0.973 0.000 2.084 225 Q HA -0.192 4.148 4.340 -0.000 0.000 0.202 225 Q C 2.459 178.178 176.000 -0.469 0.000 0.978 225 Q CA 2.468 57.560 55.803 -1.185 0.000 0.844 225 Q CB -0.728 27.081 28.738 -1.549 0.000 0.898 225 Q HN 0.462 nan 8.270 nan 0.000 0.426 226 Q N -0.348 119.277 119.800 -0.291 0.000 2.170 226 Q HA -0.099 4.241 4.340 -0.000 0.000 0.203 226 Q C 2.052 178.034 176.000 -0.031 0.000 0.976 226 Q CA 1.167 56.902 55.803 -0.113 0.000 0.858 226 Q CB -0.182 28.507 28.738 -0.082 0.000 0.907 226 Q HN 0.439 nan 8.270 nan 0.000 0.433 227 A N 0.249 123.064 122.820 -0.008 0.000 1.898 227 A HA -0.122 4.198 4.320 -0.000 0.000 0.216 227 A C 2.305 179.947 177.584 0.098 0.000 1.181 227 A CA 1.152 53.226 52.037 0.062 0.000 0.620 227 A CB -0.641 18.410 19.000 0.086 0.000 0.819 227 A HN 0.206 nan 8.150 nan 0.000 0.442 228 V N 0.850 120.821 119.914 0.094 0.000 2.332 228 V HA -0.265 3.855 4.120 -0.000 0.000 0.248 228 V C 2.107 178.274 176.094 0.122 0.000 1.055 228 V CA 2.319 64.691 62.300 0.121 0.000 1.038 228 V CB -0.848 31.053 31.823 0.131 0.000 0.651 228 V HN 0.497 nan 8.190 nan 0.000 0.450 229 D N -0.165 120.297 120.400 0.102 0.000 2.182 229 D HA -0.156 4.484 4.640 -0.000 0.000 0.201 229 D C 2.387 178.738 176.300 0.085 0.000 0.986 229 D CA 1.089 55.149 54.000 0.100 0.000 0.847 229 D CB -0.264 40.579 40.800 0.071 0.000 0.942 229 D HN 0.418 nan 8.370 nan 0.000 0.467 230 R N 0.212 120.764 120.500 0.086 0.000 2.096 230 R HA -0.079 4.261 4.340 -0.000 0.000 0.235 230 R C 2.350 178.722 176.300 0.120 0.000 1.127 230 R CA 0.704 56.861 56.100 0.094 0.000 0.968 230 R CB -0.291 30.065 30.300 0.093 0.000 0.861 230 R HN 0.118 nan 8.270 nan 0.000 0.440 231 V N 0.341 120.340 119.914 0.143 0.000 2.307 231 V HA -0.188 3.932 4.120 -0.000 0.000 0.245 231 V C 2.353 178.533 176.094 0.144 0.000 1.045 231 V CA 1.461 63.864 62.300 0.172 0.000 1.024 231 V CB -0.312 31.644 31.823 0.222 0.000 0.651 231 V HN 0.104 nan 8.190 nan 0.000 0.449 232 V N -0.211 119.770 119.914 0.112 0.000 2.380 232 V HA -0.319 3.801 4.120 -0.000 0.000 0.251 232 V C 2.174 178.307 176.094 0.065 0.000 1.063 232 V CA 2.046 64.392 62.300 0.077 0.000 1.055 232 V CB -0.701 31.147 31.823 0.043 0.000 0.657 232 V HN 0.619 nan 8.190 nan 0.000 0.455 233 Q N -0.645 119.198 119.800 0.072 0.000 2.320 233 Q HA 0.282 4.622 4.340 -0.000 0.000 0.201 233 Q C 1.566 177.613 176.000 0.078 0.000 0.910 233 Q CA 0.530 56.369 55.803 0.060 0.000 0.946 233 Q CB 0.559 29.330 28.738 0.055 0.000 1.062 233 Q HN 0.736 nan 8.270 nan 0.000 0.503 234 G N 1.681 110.547 108.800 0.110 0.000 2.153 234 G HA2 -0.329 3.631 3.960 -0.000 0.000 0.252 234 G HA3 -0.329 3.631 3.960 -0.000 0.000 0.252 234 G C 0.643 175.683 174.900 0.233 0.000 0.994 234 G CA 0.561 45.765 45.100 0.173 0.000 0.698 234 G HN 0.342 nan 8.290 nan 0.000 0.521 235 K N -0.166 120.329 120.400 0.159 0.000 2.404 235 K HA 0.555 4.874 4.320 -0.000 0.000 0.194 235 K C 0.857 177.516 176.600 0.098 0.000 1.023 235 K CA 0.806 57.165 56.287 0.120 0.000 1.094 235 K CB 0.549 33.099 32.500 0.084 0.000 0.841 235 K HN 0.868 nan 8.250 nan 0.000 0.523 236 A N -0.337 122.560 122.820 0.129 0.000 2.612 236 A HA 0.649 4.969 4.320 -0.000 0.000 0.293 236 A C -0.366 177.266 177.584 0.080 0.000 1.075 236 A CA -0.367 51.712 52.037 0.070 0.000 0.680 236 A CB 1.113 20.180 19.000 0.112 0.000 1.279 236 A HN -0.004 nan 8.150 nan 0.000 0.411 237 A N -0.131 122.607 122.820 -0.137 0.000 2.014 237 A HA 0.691 5.011 4.320 -0.000 0.000 0.210 237 A C 0.047 177.343 177.584 -0.479 0.000 1.188 237 A CA 0.880 52.684 52.037 -0.387 0.000 0.731 237 A CB -0.010 18.383 19.000 -1.011 0.000 0.858 237 A HN 0.851 nan 8.150 nan 0.000 0.464 238 F N -1.017 119.100 119.950 0.278 0.000 2.599 238 F HA 0.512 5.039 4.527 -0.000 0.000 0.311 238 F C -0.224 175.790 175.800 0.357 0.000 1.076 238 F CA -1.243 56.974 58.000 0.361 0.000 0.937 238 F CB 1.510 40.756 39.000 0.410 0.000 1.282 238 F HN 0.101 nan 8.300 nan 0.000 0.460 239 N N 1.552 120.609 118.700 0.596 0.000 2.336 239 N HA 0.428 5.168 4.740 -0.000 0.000 0.290 239 N C -2.080 173.713 175.510 0.471 0.000 1.058 239 N CA -0.418 52.919 53.050 0.478 0.000 0.865 239 N CB 1.797 40.534 38.487 0.417 0.000 1.581 239 N HN 0.406 nan 8.380 nan 0.000 0.480 240 I N 3.627 124.417 120.570 0.366 0.000 2.307 240 I HA 0.437 4.607 4.170 -0.000 0.000 0.289 240 I C -0.011 176.277 176.117 0.285 0.000 1.021 240 I CA -0.264 61.218 61.300 0.305 0.000 1.224 240 I CB 0.522 38.704 38.000 0.303 0.000 1.376 240 I HN 0.651 nan 8.210 nan 0.000 0.470 241 M N 4.856 124.616 119.600 0.267 0.000 2.562 241 M HA 0.610 5.090 4.480 -0.000 0.000 0.281 241 M C -0.450 175.749 176.300 -0.168 0.000 1.195 241 M CA -0.337 54.917 55.300 -0.077 0.000 0.888 241 M CB 1.918 34.493 32.600 -0.041 0.000 1.731 241 M HN 0.512 nan 8.290 nan 0.000 0.493 242 G N 1.008 109.243 108.800 -0.942 0.000 2.664 242 G HA2 0.286 4.246 3.960 -0.000 0.000 0.242 242 G HA3 0.286 4.246 3.960 -0.000 0.000 0.242 242 G C 0.037 174.117 174.900 -1.367 0.000 1.225 242 G CA 0.172 44.359 45.100 -1.522 0.000 0.849 242 G HN 0.928 nan 8.290 nan 0.000 0.581 243 D N -1.285 118.723 120.400 -0.654 0.000 2.363 243 D HA -0.105 4.534 4.640 -0.000 0.000 0.226 243 D C 1.710 177.898 176.300 -0.188 0.000 1.020 243 D CA 0.406 54.295 54.000 -0.185 0.000 0.892 243 D CB -0.525 40.350 40.800 0.125 0.000 0.900 243 D HN 0.737 nan 8.370 nan 0.000 0.531 244 W N 0.741 121.915 121.300 -0.210 0.000 2.341 244 W HA -0.024 4.636 4.660 -0.000 0.000 0.283 244 W C 2.003 178.358 176.519 -0.273 0.000 1.215 244 W CA 0.950 58.144 57.345 -0.251 0.000 1.211 244 W CB -0.881 28.252 29.460 -0.544 0.000 1.131 244 W HN 0.053 nan 8.180 nan 0.000 0.552 245 A N 1.504 123.955 122.820 -0.615 0.000 1.969 245 A HA 0.066 4.386 4.320 -0.000 0.000 0.218 245 A C 2.300 179.429 177.584 -0.757 0.000 1.169 245 A CA 2.431 54.124 52.037 -0.574 0.000 0.635 245 A CB -1.190 17.115 19.000 -1.159 0.000 0.810 245 A HN 0.441 nan 8.150 nan 0.000 0.445 246 A N -0.386 121.875 122.820 -0.931 0.000 1.898 246 A HA 0.163 4.482 4.320 -0.000 0.000 0.216 246 A C 2.411 179.837 177.584 -0.265 0.000 1.181 246 A CA 1.799 53.414 52.037 -0.703 0.000 0.620 246 A CB -1.372 17.261 19.000 -0.612 0.000 0.819 246 A HN 0.696 nan 8.150 nan 0.000 0.442 247 G N -1.466 107.284 108.800 -0.082 0.000 2.440 247 G HA2 -0.303 3.657 3.960 -0.000 0.000 0.218 247 G HA3 -0.303 3.657 3.960 -0.000 0.000 0.218 247 G C 1.555 176.500 174.900 0.074 0.000 1.154 247 G CA 1.358 46.487 45.100 0.049 0.000 0.767 247 G HN 0.587 nan 8.290 nan 0.000 0.552 248 Y N 1.035 121.342 120.300 0.010 0.000 2.145 248 Y HA -0.073 4.477 4.550 -0.000 0.000 0.286 248 Y C 2.851 178.682 175.900 -0.115 0.000 1.145 248 Y CA 1.903 60.014 58.100 0.018 0.000 1.148 248 Y CB -0.234 38.318 38.460 0.154 0.000 0.981 248 Y HN 0.160 nan 8.280 nan 0.000 0.507 249 M N -0.487 118.889 119.600 -0.373 0.000 2.229 249 M HA -0.150 4.330 4.480 -0.000 0.000 0.264 249 M C 1.974 178.102 176.300 -0.287 0.000 1.063 249 M CA 2.096 57.071 55.300 -0.543 0.000 1.114 249 M CB -0.438 31.591 32.600 -0.951 0.000 1.387 249 M HN 0.507 nan 8.290 nan 0.000 0.420 250 T N -3.495 110.978 114.554 -0.135 0.000 2.904 250 T HA 0.013 4.363 4.350 -0.000 0.000 0.243 250 T C 1.764 176.449 174.700 -0.025 0.000 1.024 250 T CA 1.338 63.452 62.100 0.023 0.000 1.158 250 T CB -0.760 68.180 68.868 0.119 0.000 0.867 250 T HN 0.150 nan 8.240 nan 0.000 0.429 251 T N 1.912 116.449 114.554 -0.028 0.000 2.746 251 T HA -0.042 4.308 4.350 -0.000 0.000 0.267 251 T C 2.114 176.784 174.700 -0.050 0.000 1.039 251 T CA 1.894 63.982 62.100 -0.020 0.000 1.142 251 T CB -0.676 68.197 68.868 0.008 0.000 0.866 251 T HN 0.491 nan 8.240 nan 0.000 0.444 252 T N 1.461 115.946 114.554 -0.115 0.000 2.925 252 T HA 0.278 4.628 4.350 -0.000 0.000 0.245 252 T C 1.774 176.342 174.700 -0.221 0.000 1.025 252 T CA 0.387 62.395 62.100 -0.153 0.000 1.149 252 T CB -0.097 68.679 68.868 -0.153 0.000 0.866 252 T HN 0.189 nan 8.240 nan 0.000 0.437 253 L N 0.630 121.644 121.223 -0.349 0.000 2.558 253 L HA 0.197 4.537 4.340 -0.000 0.000 0.225 253 L C 0.323 177.111 176.870 -0.136 0.000 1.128 253 L CA 0.119 54.791 54.840 -0.281 0.000 0.868 253 L CB -0.149 41.666 42.059 -0.407 0.000 1.006 253 L HN 0.147 nan 8.230 nan 0.000 0.454 254 K N 0.405 120.750 120.400 -0.092 0.000 3.069 254 K HA -0.165 4.155 4.320 -0.000 0.000 0.267 254 K C -0.266 176.350 176.600 0.028 0.000 1.082 254 K CA 0.752 57.026 56.287 -0.020 0.000 0.782 254 K CB -2.469 30.019 32.500 -0.020 0.000 1.230 254 K HN 0.343 nan 8.250 nan 0.000 0.488 255 L N 0.942 122.205 121.223 0.066 0.000 2.375 255 L HA 0.222 4.561 4.340 -0.000 0.000 0.271 255 L C 1.010 178.039 176.870 0.266 0.000 1.107 255 L CA -0.501 54.446 54.840 0.178 0.000 0.806 255 L CB 0.680 42.896 42.059 0.261 0.000 1.146 255 L HN -0.074 nan 8.230 nan 0.000 0.447 256 K N 3.257 123.760 120.400 0.172 0.000 2.316 256 K HA 0.259 4.579 4.320 -0.000 0.000 0.289 256 K C -2.355 174.215 176.600 -0.050 0.000 1.070 256 K CA -1.737 54.604 56.287 0.090 0.000 0.928 256 K CB 0.455 32.978 32.500 0.039 0.000 1.039 256 K HN 0.219 nan 8.250 nan 0.000 0.480 257 P HA -0.050 nan 4.420 nan 0.000 0.267 257 P C 0.815 178.010 177.300 -0.175 0.000 1.205 257 P CA 0.635 63.482 63.100 -0.421 0.000 0.765 257 P CB 0.849 32.575 31.700 0.043 0.000 0.828 258 G N 2.233 110.839 108.800 -0.324 0.000 2.336 258 G HA2 -0.291 3.669 3.960 -0.000 0.000 0.233 258 G HA3 -0.291 3.669 3.960 -0.000 0.000 0.233 258 G C 1.067 175.825 174.900 -0.236 0.000 1.053 258 G CA 0.738 45.643 45.100 -0.325 0.000 0.625 258 G HN 0.481 nan 8.290 nan 0.000 0.511 259 T N 0.181 114.634 114.554 -0.167 0.000 3.082 259 T HA 0.172 4.522 4.350 -0.000 0.000 0.235 259 T C 1.625 176.298 174.700 -0.045 0.000 0.991 259 T CA 1.351 63.401 62.100 -0.084 0.000 1.220 259 T CB -0.100 68.743 68.868 -0.042 0.000 0.909 259 T HN 0.212 nan 8.240 nan 0.000 0.424 260 D N 0.812 121.208 120.400 -0.007 0.000 2.289 260 D HA 0.188 4.828 4.640 -0.000 0.000 0.207 260 D C 0.209 176.647 176.300 0.229 0.000 0.966 260 D CA 0.502 54.564 54.000 0.103 0.000 0.868 260 D CB 0.228 41.123 40.800 0.157 0.000 0.943 260 D HN 0.492 nan 8.370 nan 0.000 0.514 261 F N -1.180 118.808 119.950 0.063 0.000 2.686 261 F HA 0.742 5.269 4.527 -0.000 0.000 0.311 261 F C -1.319 174.498 175.800 0.030 0.000 1.128 261 F CA -1.439 56.600 58.000 0.065 0.000 0.946 261 F CB 1.159 40.243 39.000 0.141 0.000 1.336 261 F HN -0.176 nan 8.300 nan 0.000 0.457 262 A N 0.542 123.317 122.820 -0.074 0.000 2.524 262 A HA 0.919 5.239 4.320 -0.000 0.000 0.289 262 A C -2.336 175.097 177.584 -0.251 0.000 1.248 262 A CA -0.499 51.252 52.037 -0.478 0.000 0.712 262 A CB 1.197 19.704 19.000 -0.823 0.000 1.312 262 A HN 1.465 nan 8.150 nan 0.000 0.441 263 W N -2.417 118.723 121.300 -0.266 0.000 3.118 263 W HA 0.843 5.503 4.660 -0.000 0.000 0.328 263 W C -0.592 175.932 176.519 0.009 0.000 1.239 263 W CA -0.427 56.797 57.345 -0.203 0.000 1.176 263 W CB 1.136 30.425 29.460 -0.285 0.000 1.433 263 W HN 1.424 nan 8.180 nan 0.000 0.562 264 A N 1.693 124.614 122.820 0.169 0.000 2.594 264 A HA 0.907 5.227 4.320 -0.000 0.000 0.291 264 A C -2.974 174.597 177.584 -0.021 0.000 1.105 264 A CA -1.952 50.145 52.037 0.100 0.000 0.694 264 A CB 1.051 20.099 19.000 0.079 0.000 1.291 264 A HN 0.409 nan 8.150 nan 0.000 0.410 265 P HA 0.158 nan 4.420 nan 0.000 0.268 265 P C -0.084 177.104 177.300 -0.188 0.000 1.208 265 P CA 0.261 63.289 63.100 -0.120 0.000 0.777 265 P CB 0.417 32.059 31.700 -0.096 0.000 0.875 266 S N 3.893 119.469 115.700 -0.207 0.000 2.558 266 S HA 0.041 4.511 4.470 -0.000 0.000 0.291 266 S C -2.051 172.277 174.600 -0.454 0.000 1.306 266 S CA -0.446 57.589 58.200 -0.274 0.000 1.056 266 S CB -0.927 62.200 63.200 -0.122 0.000 0.836 266 S HN 0.379 nan 8.310 nan 0.000 0.504 267 P HA 0.057 nan 4.420 nan 0.000 0.261 267 P C 0.948 177.743 177.300 -0.841 0.000 1.173 267 P CA 1.269 63.757 63.100 -1.020 0.000 0.760 267 P CB 0.022 30.687 31.700 -1.724 0.000 0.783 268 G N 2.346 110.872 108.800 -0.457 0.000 2.162 268 G HA2 -0.276 3.684 3.960 -0.000 0.000 0.260 268 G HA3 -0.276 3.684 3.960 -0.000 0.000 0.260 268 G C 0.626 175.441 174.900 -0.142 0.000 0.976 268 G CA 0.658 45.620 45.100 -0.230 0.000 0.655 268 G HN 0.702 nan 8.290 nan 0.000 0.533 269 T N -2.505 111.949 114.554 -0.168 0.000 3.091 269 T HA 0.461 4.810 4.350 -0.000 0.000 0.277 269 T C 0.647 175.292 174.700 -0.091 0.000 0.996 269 T CA 0.451 62.479 62.100 -0.119 0.000 0.897 269 T CB 0.495 69.281 68.868 -0.136 0.000 1.109 269 T HN 0.297 nan 8.240 nan 0.000 0.534 270 Q N 1.442 121.186 119.800 -0.093 0.000 2.304 270 Q HA 0.421 4.761 4.340 -0.000 0.000 0.315 270 Q C 1.536 177.522 176.000 -0.023 0.000 1.075 270 Q CA 1.904 57.674 55.803 -0.055 0.000 0.988 270 Q CB -0.320 28.383 28.738 -0.059 0.000 1.146 270 Q HN 0.639 nan 8.270 nan 0.000 0.383 271 G N 0.628 109.432 108.800 0.007 0.000 2.199 271 G HA2 -0.231 3.729 3.960 -0.000 0.000 0.254 271 G HA3 -0.231 3.729 3.960 -0.000 0.000 0.254 271 G C -0.160 174.769 174.900 0.050 0.000 0.982 271 G CA -0.031 45.086 45.100 0.027 0.000 0.632 271 G HN 0.526 nan 8.290 nan 0.000 0.529 272 V N 0.448 120.390 119.914 0.047 0.000 2.540 272 V HA 0.694 4.813 4.120 -0.000 0.000 0.302 272 V C -0.563 175.609 176.094 0.130 0.000 1.035 272 V CA -0.793 61.552 62.300 0.075 0.000 0.873 272 V CB 1.958 33.788 31.823 0.012 0.000 0.992 272 V HN 0.362 nan 8.190 nan 0.000 0.428 273 F N 5.608 125.585 119.950 0.045 0.000 2.382 273 F HA 0.576 5.102 4.527 -0.000 0.000 0.361 273 F C 0.123 175.987 175.800 0.106 0.000 1.109 273 F CA -0.674 57.386 58.000 0.100 0.000 1.031 273 F CB 1.263 40.383 39.000 0.201 0.000 1.234 273 F HN 0.525 nan 8.300 nan 0.000 0.445 274 M N 9.209 128.887 119.600 0.131 0.000 2.135 274 M HA 0.300 4.780 4.480 -0.000 0.000 0.345 274 M C -0.887 175.554 176.300 0.235 0.000 1.340 274 M CA -0.709 54.666 55.300 0.125 0.000 1.162 274 M CB 0.434 32.975 32.600 -0.099 0.000 1.570 274 M HN 0.736 nan 8.290 nan 0.000 0.454 275 M N 5.739 125.596 119.600 0.427 0.000 2.471 275 M HA 0.829 5.309 4.480 -0.000 0.000 0.309 275 M C -1.358 175.108 176.300 0.276 0.000 1.186 275 M CA -0.459 55.111 55.300 0.451 0.000 1.008 275 M CB 1.177 34.090 32.600 0.521 0.000 1.551 275 M HN 0.627 nan 8.290 nan 0.000 0.477 276 L N -1.544 119.829 121.223 0.250 0.000 2.479 276 L HA 0.984 5.324 4.340 -0.000 0.000 0.255 276 L C -0.734 176.257 176.870 0.202 0.000 1.026 276 L CA -0.758 54.203 54.840 0.203 0.000 0.842 276 L CB 1.920 44.091 42.059 0.186 0.000 1.444 276 L HN 0.879 nan 8.230 nan 0.000 0.409 277 S N -0.347 115.478 115.700 0.207 0.000 2.619 277 S HA 0.494 4.964 4.470 -0.000 0.000 0.280 277 S C -1.611 173.123 174.600 0.224 0.000 1.150 277 S CA -0.654 57.643 58.200 0.163 0.000 0.978 277 S CB 1.252 64.491 63.200 0.066 0.000 1.041 277 S HN 0.753 nan 8.310 nan 0.000 0.485 278 D N 3.049 123.569 120.400 0.200 0.000 2.308 278 D HA 0.464 5.104 4.640 -0.000 0.000 0.251 278 D C 0.038 176.323 176.300 -0.024 0.000 1.127 278 D CA 0.278 54.329 54.000 0.085 0.000 0.876 278 D CB 1.628 42.565 40.800 0.228 0.000 1.176 278 D HN 0.589 nan 8.370 nan 0.000 0.446 279 S N 0.920 116.509 115.700 -0.185 0.000 2.627 279 S HA 0.742 5.212 4.470 -0.000 0.000 0.283 279 S C -1.077 173.289 174.600 -0.389 0.000 1.127 279 S CA -0.885 57.224 58.200 -0.151 0.000 0.863 279 S CB 1.340 64.506 63.200 -0.057 0.000 1.121 279 S HN 0.238 nan 8.310 nan 0.000 0.479 280 F N 0.152 120.084 119.950 -0.031 0.000 2.540 280 F HA 0.787 5.314 4.527 -0.000 0.000 0.317 280 F C 0.873 176.631 175.800 -0.071 0.000 1.104 280 F CA -0.091 57.881 58.000 -0.047 0.000 0.913 280 F CB 2.470 41.550 39.000 0.134 0.000 1.170 280 F HN 1.058 nan 8.300 nan 0.000 0.450 281 G N 1.188 109.951 108.800 -0.062 0.000 3.209 281 G HA2 0.634 4.594 3.960 -0.000 0.000 0.236 281 G HA3 0.634 4.594 3.960 -0.000 0.000 0.236 281 G C -2.157 172.716 174.900 -0.045 0.000 1.329 281 G CA -0.757 44.319 45.100 -0.039 0.000 1.015 281 G HN 0.487 nan 8.290 nan 0.000 0.571 282 L N 1.730 122.957 121.223 0.006 0.000 2.401 282 L HA 0.498 4.838 4.340 -0.000 0.000 0.263 282 L C -2.326 174.571 176.870 0.044 0.000 1.004 282 L CA -2.310 52.552 54.840 0.037 0.000 0.881 282 L CB 1.644 43.759 42.059 0.093 0.000 1.219 282 L HN 0.182 nan 8.230 nan 0.000 0.441 283 P HA 0.096 nan 4.420 nan 0.000 0.271 283 P C -0.842 176.504 177.300 0.077 0.000 1.216 283 P CA -0.156 62.987 63.100 0.072 0.000 0.776 283 P CB 0.527 32.285 31.700 0.098 0.000 0.881 284 K N 1.431 121.890 120.400 0.097 0.000 2.489 284 K HA 0.240 4.560 4.320 -0.000 0.000 0.278 284 K C 1.331 177.964 176.600 0.056 0.000 1.000 284 K CA 0.951 57.288 56.287 0.083 0.000 1.012 284 K CB -0.449 32.109 32.500 0.097 0.000 0.903 284 K HN 0.843 nan 8.250 nan 0.000 0.485 285 G N 1.017 109.844 108.800 0.045 0.000 2.176 285 G HA2 -0.317 3.643 3.960 -0.000 0.000 0.253 285 G HA3 -0.317 3.643 3.960 -0.000 0.000 0.253 285 G C 0.270 175.182 174.900 0.019 0.000 0.979 285 G CA 0.011 45.129 45.100 0.029 0.000 0.641 285 G HN 0.891 nan 8.290 nan 0.000 0.530 286 A N 0.090 122.924 122.820 0.023 0.000 2.567 286 A HA 0.475 4.795 4.320 -0.000 0.000 0.240 286 A C 1.403 178.993 177.584 0.009 0.000 1.053 286 A CA 1.528 53.573 52.037 0.012 0.000 0.755 286 A CB 0.168 19.178 19.000 0.017 0.000 0.978 286 A HN 0.504 nan 8.150 nan 0.000 0.507 287 K N 1.171 121.571 120.400 0.000 0.000 2.148 287 K HA -0.068 4.251 4.320 -0.000 0.000 0.204 287 K C -0.037 176.564 176.600 0.002 0.000 1.050 287 K CA 1.253 57.540 56.287 0.001 0.000 0.942 287 K CB 0.025 32.523 32.500 -0.004 0.000 0.724 287 K HN 0.723 nan 8.250 nan 0.000 0.446 288 N N 0.826 119.524 118.700 -0.003 0.000 2.818 288 N HA 0.066 4.805 4.740 -0.000 0.000 0.301 288 N C 0.202 175.714 175.510 0.002 0.000 1.821 288 N CA -0.030 53.019 53.050 -0.002 0.000 0.930 288 N CB 1.142 39.622 38.487 -0.012 0.000 1.263 288 N HN 0.120 nan 8.380 nan 0.000 0.487 289 R N 0.973 121.480 120.500 0.011 0.000 2.083 289 R HA -0.175 4.165 4.340 -0.000 0.000 0.237 289 R C 1.890 178.203 176.300 0.022 0.000 1.137 289 R CA 1.647 57.759 56.100 0.021 0.000 0.951 289 R CB 0.171 30.486 30.300 0.026 0.000 0.851 289 R HN 0.359 nan 8.270 nan 0.000 0.434 290 Q N 0.029 119.838 119.800 0.015 0.000 2.061 290 Q HA -0.190 4.150 4.340 -0.000 0.000 0.204 290 Q C 1.504 177.503 176.000 -0.002 0.000 0.984 290 Q CA 1.927 57.735 55.803 0.008 0.000 0.846 290 Q CB -0.028 28.714 28.738 0.007 0.000 0.902 290 Q HN 0.410 nan 8.270 nan 0.000 0.421 291 N N 0.278 118.982 118.700 0.007 0.000 2.188 291 N HA -0.122 4.618 4.740 -0.000 0.000 0.184 291 N C 1.545 177.082 175.510 0.045 0.000 1.018 291 N CA 1.248 54.316 53.050 0.030 0.000 0.858 291 N CB -0.402 38.119 38.487 0.056 0.000 0.989 291 N HN 0.353 nan 8.380 nan 0.000 0.426 292 A N 1.223 124.055 122.820 0.022 0.000 1.902 292 A HA -0.044 4.276 4.320 -0.000 0.000 0.217 292 A C 2.318 179.981 177.584 0.132 0.000 1.181 292 A CA 0.847 52.916 52.037 0.053 0.000 0.623 292 A CB -0.638 18.379 19.000 0.029 0.000 0.818 292 A HN 0.195 nan 8.150 nan 0.000 0.443 293 I N 0.204 120.824 120.570 0.084 0.000 2.226 293 I HA -0.273 3.897 4.170 -0.000 0.000 0.245 293 I C 2.088 178.254 176.117 0.083 0.000 1.100 293 I CA 1.161 62.512 61.300 0.086 0.000 1.374 293 I CB -0.462 37.567 38.000 0.048 0.000 1.057 293 I HN 0.296 nan 8.210 nan 0.000 0.413 294 N N 0.390 119.102 118.700 0.021 0.000 2.120 294 N HA -0.246 4.493 4.740 -0.000 0.000 0.188 294 N C 1.516 177.138 175.510 0.187 0.000 1.024 294 N CA 1.267 54.279 53.050 -0.063 0.000 0.852 294 N CB -0.522 37.586 38.487 -0.631 0.000 1.003 294 N HN 0.563 nan 8.380 nan 0.000 0.424 295 W N 2.124 123.471 121.300 0.079 0.000 2.333 295 W HA -0.162 4.497 4.660 -0.000 0.000 0.316 295 W C 1.585 178.121 176.519 0.029 0.000 1.215 295 W CA 0.935 58.279 57.345 -0.002 0.000 1.278 295 W CB -0.401 28.880 29.460 -0.299 0.000 1.154 295 W HN 0.043 nan 8.180 nan 0.000 0.486 296 L N 0.590 121.856 121.223 0.071 0.000 2.042 296 L HA -0.256 4.084 4.340 -0.000 0.000 0.210 296 L C 2.837 179.819 176.870 0.187 0.000 1.076 296 L CA 1.624 56.501 54.840 0.062 0.000 0.749 296 L CB -0.989 41.202 42.059 0.221 0.000 0.893 296 L HN -0.041 nan 8.230 nan 0.000 0.432 297 R N -0.258 120.375 120.500 0.222 0.000 2.091 297 R HA -0.210 4.130 4.340 -0.000 0.000 0.238 297 R C 2.235 178.673 176.300 0.229 0.000 1.136 297 R CA 1.453 57.721 56.100 0.281 0.000 0.959 297 R CB -0.560 29.823 30.300 0.139 0.000 0.856 297 R HN 0.215 nan 8.270 nan 0.000 0.437 298 L N 0.654 121.927 121.223 0.082 0.000 2.027 298 L HA -0.111 4.229 4.340 -0.000 0.000 0.206 298 L C 2.120 178.884 176.870 -0.177 0.000 1.074 298 L CA 1.482 56.313 54.840 -0.016 0.000 0.745 298 L CB -0.384 41.677 42.059 0.003 0.000 0.898 298 L HN -0.115 nan 8.230 nan 0.000 0.433 299 V N 0.282 119.955 119.914 -0.402 0.000 2.380 299 V HA -0.249 3.871 4.120 -0.000 0.000 0.251 299 V C 2.345 178.296 176.094 -0.239 0.000 1.063 299 V CA 1.911 63.955 62.300 -0.428 0.000 1.055 299 V CB -1.380 30.111 31.823 -0.554 0.000 0.657 299 V HN 0.666 nan 8.190 nan 0.000 0.455 300 G N -0.406 108.249 108.800 -0.240 0.000 2.985 300 G HA2 0.042 4.002 3.960 -0.000 0.000 0.209 300 G HA3 0.042 4.002 3.960 -0.000 0.000 0.209 300 G C 0.646 175.460 174.900 -0.143 0.000 1.165 300 G CA 0.652 45.481 45.100 -0.452 0.000 0.776 300 G HN 0.621 nan 8.290 nan 0.000 0.541 301 S N -0.778 114.933 115.700 0.018 0.000 2.616 301 S HA 0.350 4.819 4.470 -0.000 0.000 0.277 301 S C 1.171 175.768 174.600 -0.006 0.000 1.234 301 S CA -0.447 57.790 58.200 0.060 0.000 1.028 301 S CB 2.371 65.617 63.200 0.077 0.000 0.988 301 S HN 0.169 nan 8.310 nan 0.000 0.522 302 K N 1.066 121.464 120.400 -0.004 0.000 2.026 302 K HA -0.187 4.133 4.320 -0.000 0.000 0.208 302 K C 2.053 178.655 176.600 0.003 0.000 1.048 302 K CA 1.768 58.051 56.287 -0.005 0.000 0.929 302 K CB -0.337 32.160 32.500 -0.005 0.000 0.713 302 K HN 0.859 nan 8.250 nan 0.000 0.439 303 E N -0.590 119.610 120.200 0.000 0.000 2.058 303 E HA -0.175 4.175 4.350 -0.000 0.000 0.194 303 E C 1.915 178.505 176.600 -0.016 0.000 0.997 303 E CA 1.469 57.865 56.400 -0.007 0.000 0.801 303 E CB -0.292 29.404 29.700 -0.007 0.000 0.746 303 E HN 0.516 nan 8.360 nan 0.000 0.450 304 G N 0.418 109.204 108.800 -0.024 0.000 2.433 304 G HA2 -0.298 3.662 3.960 -0.000 0.000 0.216 304 G HA3 -0.298 3.662 3.960 -0.000 0.000 0.216 304 G C 1.469 176.340 174.900 -0.049 0.000 1.186 304 G CA 0.828 45.897 45.100 -0.053 0.000 0.779 304 G HN 0.294 nan 8.290 nan 0.000 0.543 305 Q N -0.093 119.690 119.800 -0.029 0.000 2.167 305 Q HA -0.062 4.278 4.340 -0.000 0.000 0.202 305 Q C 1.704 177.727 176.000 0.038 0.000 0.970 305 Q CA 1.118 56.921 55.803 0.001 0.000 0.855 305 Q CB 0.032 28.783 28.738 0.021 0.000 0.911 305 Q HN 0.325 nan 8.270 nan 0.000 0.438 306 D N -0.573 119.847 120.400 0.033 0.000 2.355 306 D HA -0.016 4.624 4.640 -0.000 0.000 0.218 306 D C 1.293 177.531 176.300 -0.102 0.000 1.004 306 D CA 0.643 54.648 54.000 0.008 0.000 0.880 306 D CB 0.263 41.094 40.800 0.051 0.000 0.911 306 D HN 0.115 nan 8.370 nan 0.000 0.528 307 T N -0.617 113.896 114.554 -0.068 0.000 2.852 307 T HA -0.075 4.275 4.350 -0.000 0.000 0.256 307 T C 2.150 176.798 174.700 -0.086 0.000 1.038 307 T CA 1.368 63.424 62.100 -0.074 0.000 1.141 307 T CB 0.069 68.913 68.868 -0.040 0.000 0.869 307 T HN 0.206 nan 8.240 nan 0.000 0.439 308 S N 2.079 117.736 115.700 -0.072 0.000 2.371 308 S HA 0.004 4.473 4.470 -0.000 0.000 0.221 308 S C 1.933 176.477 174.600 -0.094 0.000 1.036 308 S CA 0.378 58.531 58.200 -0.077 0.000 0.965 308 S CB -0.513 62.644 63.200 -0.072 0.000 0.845 308 S HN 0.283 nan 8.310 nan 0.000 0.475 309 N N 3.132 121.794 118.700 -0.063 0.000 2.166 309 N HA 0.011 4.751 4.740 -0.000 0.000 0.186 309 N C -1.025 174.481 175.510 -0.007 0.000 1.019 309 N CA 1.407 54.455 53.050 -0.002 0.000 0.856 309 N CB -1.651 36.921 38.487 0.141 0.000 0.993 309 N HN 0.372 nan 8.380 nan 0.000 0.426 310 P HA -0.091 nan 4.420 nan 0.000 0.218 310 P C 1.466 178.716 177.300 -0.083 0.000 1.146 310 P CA 0.898 63.826 63.100 -0.287 0.000 0.813 310 P CB 0.004 31.416 31.700 -0.480 0.000 0.778 311 L N -1.652 119.527 121.223 -0.073 0.000 2.270 311 L HA -0.015 4.325 4.340 -0.000 0.000 0.210 311 L C 2.309 179.177 176.870 -0.002 0.000 1.104 311 L CA 0.986 55.806 54.840 -0.034 0.000 0.804 311 L CB -0.363 41.669 42.059 -0.046 0.000 0.937 311 L HN -0.136 nan 8.230 nan 0.000 0.450 312 K N 0.078 120.472 120.400 -0.009 0.000 2.211 312 K HA 0.080 4.400 4.320 -0.000 0.000 0.201 312 K C 1.366 178.049 176.600 0.139 0.000 1.052 312 K CA 1.190 57.485 56.287 0.014 0.000 0.973 312 K CB 0.226 32.672 32.500 -0.091 0.000 0.766 312 K HN 0.169 nan 8.250 nan 0.000 0.466 313 G N -0.381 108.502 108.800 0.138 0.000 2.232 313 G HA2 -0.277 3.683 3.960 -0.000 0.000 0.226 313 G HA3 -0.277 3.683 3.960 -0.000 0.000 0.226 313 G C 0.186 175.229 174.900 0.237 0.000 0.996 313 G CA 0.411 45.628 45.100 0.196 0.000 0.626 313 G HN 0.534 nan 8.290 nan 0.000 0.509 314 S N 0.742 116.449 115.700 0.012 0.000 2.624 314 S HA 0.752 5.222 4.470 -0.000 0.000 0.263 314 S C 0.663 175.236 174.600 -0.044 0.000 1.287 314 S CA -0.146 57.893 58.200 -0.268 0.000 0.990 314 S CB 1.617 64.300 63.200 -0.863 0.000 0.950 314 S HN 1.418 nan 8.310 nan 0.000 0.561 315 I N -1.931 118.556 120.570 -0.138 0.000 2.947 315 I HA 0.826 4.995 4.170 -0.000 0.000 0.314 315 I C 0.218 176.227 176.117 -0.180 0.000 1.028 315 I CA -1.652 59.524 61.300 -0.206 0.000 1.077 315 I CB 1.104 38.901 38.000 -0.338 0.000 1.274 315 I HN 0.747 nan 8.210 nan 0.000 0.485 316 A N 2.166 124.895 122.820 -0.151 0.000 2.386 316 A HA 0.559 4.879 4.320 -0.000 0.000 0.248 316 A C 1.137 178.667 177.584 -0.090 0.000 1.082 316 A CA 0.203 52.209 52.037 -0.051 0.000 0.789 316 A CB 0.542 19.558 19.000 0.027 0.000 1.025 316 A HN 1.080 nan 8.150 nan 0.000 0.490 317 A N 1.995 124.820 122.820 0.007 0.000 2.016 317 A HA 0.056 4.376 4.320 -0.000 0.000 0.217 317 A C 1.364 179.147 177.584 0.331 0.000 1.162 317 A CA 0.505 52.614 52.037 0.121 0.000 0.662 317 A CB -0.158 18.899 19.000 0.094 0.000 0.812 317 A HN 0.788 nan 8.150 nan 0.000 0.450 318 R N -0.051 120.572 120.500 0.204 0.000 2.491 318 R HA 0.278 4.618 4.340 -0.000 0.000 0.283 318 R C 0.584 176.903 176.300 0.031 0.000 1.072 318 R CA -0.297 55.802 56.100 -0.001 0.000 1.048 318 R CB 0.449 30.671 30.300 -0.130 0.000 0.983 318 R HN 0.378 nan 8.270 nan 0.000 0.450 319 L N 1.872 123.099 121.223 0.007 0.000 2.131 319 L HA -0.198 4.142 4.340 -0.000 0.000 0.210 319 L C 1.491 178.362 176.870 0.002 0.000 1.092 319 L CA 1.209 56.068 54.840 0.032 0.000 0.759 319 L CB -0.323 41.745 42.059 0.015 0.000 0.903 319 L HN 0.709 nan 8.230 nan 0.000 0.435 320 D N -1.347 119.036 120.400 -0.028 0.000 2.319 320 D HA -0.038 4.602 4.640 -0.000 0.000 0.230 320 D C 0.862 177.161 176.300 -0.002 0.000 1.094 320 D CA -0.066 53.923 54.000 -0.018 0.000 0.856 320 D CB -0.136 40.646 40.800 -0.030 0.000 0.915 320 D HN -0.014 nan 8.370 nan 0.000 0.517 321 S N 0.310 116.013 115.700 0.004 0.000 2.558 321 S HA -0.020 4.449 4.470 -0.000 0.000 0.288 321 S C -0.145 174.485 174.600 0.050 0.000 1.318 321 S CA -0.431 57.789 58.200 0.034 0.000 1.056 321 S CB 0.486 63.684 63.200 -0.003 0.000 0.853 321 S HN 0.220 nan 8.310 nan 0.000 0.505 322 D N 4.709 125.177 120.400 0.113 0.000 2.380 322 D HA 0.317 4.956 4.640 -0.000 0.000 0.230 322 D C -1.289 175.128 176.300 0.195 0.000 1.154 322 D CA -2.301 51.767 54.000 0.114 0.000 0.859 322 D CB 1.364 42.219 40.800 0.092 0.000 1.045 322 D HN 0.288 nan 8.370 nan 0.000 0.495 323 P HA -0.163 nan 4.420 nan 0.000 0.221 323 P C 1.210 178.640 177.300 0.216 0.000 1.145 323 P CA 0.741 63.921 63.100 0.134 0.000 0.795 323 P CB 0.062 31.783 31.700 0.036 0.000 0.775 324 S N -0.558 115.229 115.700 0.144 0.000 2.474 324 S HA -0.071 4.399 4.470 -0.000 0.000 0.235 324 S C 1.669 176.321 174.600 0.087 0.000 0.997 324 S CA 0.659 58.919 58.200 0.100 0.000 0.949 324 S CB -0.745 62.490 63.200 0.059 0.000 0.766 324 S HN 0.025 nan 8.310 nan 0.000 0.517 325 K N 0.391 120.856 120.400 0.108 0.000 2.459 325 K HA 0.202 4.521 4.320 -0.000 0.000 0.193 325 K C -0.530 175.901 176.600 -0.282 0.000 1.030 325 K CA 0.239 56.472 56.287 -0.091 0.000 1.026 325 K CB -0.231 32.162 32.500 -0.178 0.000 0.809 325 K HN 0.576 nan 8.250 nan 0.000 0.504 326 Y N 1.409 121.714 120.300 0.009 0.000 2.446 326 Y HA 0.112 4.661 4.550 -0.000 0.000 0.338 326 Y C 0.951 176.867 175.900 0.026 0.000 1.055 326 Y CA -1.633 56.475 58.100 0.013 0.000 1.101 326 Y CB 0.885 39.343 38.460 -0.003 0.000 1.221 326 Y HN 0.037 nan 8.280 nan 0.000 0.460 327 N N 0.776 119.575 118.700 0.166 0.000 2.290 327 N HA 0.155 4.895 4.740 -0.000 0.000 0.269 327 N C 0.945 176.544 175.510 0.148 0.000 1.295 327 N CA 0.186 53.320 53.050 0.140 0.000 0.932 327 N CB 0.106 38.676 38.487 0.139 0.000 1.128 327 N HN 0.700 nan 8.380 nan 0.000 0.532 328 A N -1.240 121.675 122.820 0.159 0.000 1.972 328 A HA -0.175 4.145 4.320 -0.000 0.000 0.219 328 A C 2.029 179.703 177.584 0.150 0.000 1.169 328 A CA 1.376 53.533 52.037 0.200 0.000 0.635 328 A CB -1.356 17.817 19.000 0.289 0.000 0.810 328 A HN 0.738 nan 8.150 nan 0.000 0.446 329 Y N 0.597 120.832 120.300 -0.107 0.000 2.133 329 Y HA 0.003 4.553 4.550 -0.000 0.000 0.287 329 Y C 2.486 178.257 175.900 -0.215 0.000 1.134 329 Y CA 1.538 59.299 58.100 -0.564 0.000 1.133 329 Y CB -0.889 37.173 38.460 -0.664 0.000 0.987 329 Y HN 0.214 nan 8.280 nan 0.000 0.502 330 G N -0.288 108.428 108.800 -0.140 0.000 2.440 330 G HA2 -0.278 3.682 3.960 -0.000 0.000 0.218 330 G HA3 -0.278 3.682 3.960 -0.000 0.000 0.218 330 G C 1.439 176.204 174.900 -0.226 0.000 1.154 330 G CA 1.026 46.061 45.100 -0.108 0.000 0.767 330 G HN 0.533 nan 8.290 nan 0.000 0.552 331 Q N 0.085 119.831 119.800 -0.091 0.000 2.167 331 Q HA -0.063 4.276 4.340 -0.000 0.000 0.202 331 Q C 2.803 178.745 176.000 -0.096 0.000 0.970 331 Q CA 1.269 57.029 55.803 -0.071 0.000 0.855 331 Q CB -0.203 28.550 28.738 0.025 0.000 0.911 331 Q HN 0.511 nan 8.270 nan 0.000 0.438 332 S N 0.424 116.040 115.700 -0.140 0.000 2.368 332 S HA -0.139 4.331 4.470 -0.000 0.000 0.224 332 S C 2.029 176.542 174.600 -0.145 0.000 1.029 332 S CA 1.062 59.213 58.200 -0.082 0.000 0.988 332 S CB -0.151 63.076 63.200 0.045 0.000 0.838 332 S HN 0.445 nan 8.310 nan 0.000 0.462 333 A N 1.553 124.134 122.820 -0.399 0.000 1.902 333 A HA -0.023 4.297 4.320 -0.000 0.000 0.217 333 A C 2.276 179.897 177.584 0.061 0.000 1.181 333 A CA 1.684 53.617 52.037 -0.174 0.000 0.623 333 A CB -0.729 18.062 19.000 -0.348 0.000 0.818 333 A HN 0.629 nan 8.150 nan 0.000 0.443 334 M N -1.096 118.460 119.600 -0.074 0.000 2.106 334 M HA -0.220 4.260 4.480 -0.000 0.000 0.259 334 M C 2.428 178.769 176.300 0.069 0.000 1.068 334 M CA 1.772 57.061 55.300 -0.020 0.000 1.100 334 M CB -0.357 32.160 32.600 -0.137 0.000 1.351 334 M HN 0.374 nan 8.290 nan 0.000 0.404 335 R N 0.140 120.664 120.500 0.039 0.000 2.073 335 R HA -0.138 4.202 4.340 -0.000 0.000 0.234 335 R C 1.752 178.103 176.300 0.086 0.000 1.134 335 R CA 1.534 57.664 56.100 0.050 0.000 0.952 335 R CB -0.444 29.880 30.300 0.039 0.000 0.850 335 R HN 0.361 nan 8.270 nan 0.000 0.433 336 D N -0.111 120.382 120.400 0.154 0.000 2.117 336 D HA -0.229 4.411 4.640 -0.000 0.000 0.197 336 D C 1.432 177.881 176.300 0.249 0.000 0.987 336 D CA 0.757 54.900 54.000 0.239 0.000 0.829 336 D CB -0.428 40.581 40.800 0.348 0.000 0.961 336 D HN 0.378 nan 8.370 nan 0.000 0.460 337 W N 1.636 122.895 121.300 -0.069 0.000 2.342 337 W HA -0.214 4.446 4.660 -0.000 0.000 0.297 337 W C 1.604 177.960 176.519 -0.272 0.000 1.213 337 W CA 0.973 58.025 57.345 -0.488 0.000 1.251 337 W CB 0.056 29.230 29.460 -0.477 0.000 1.136 337 W HN -0.007 nan 8.180 nan 0.000 0.526 338 R N -0.262 120.146 120.500 -0.153 0.000 2.246 338 R HA -0.059 4.280 4.340 -0.000 0.000 0.199 338 R C 2.352 178.541 176.300 -0.184 0.000 0.984 338 R CA 1.429 57.381 56.100 -0.247 0.000 1.015 338 R CB -0.102 30.133 30.300 -0.109 0.000 0.930 338 R HN 0.117 nan 8.270 nan 0.000 0.475 339 S N -0.832 114.807 115.700 -0.102 0.000 2.524 339 S HA 0.137 4.607 4.470 -0.000 0.000 0.222 339 S C 0.508 175.080 174.600 -0.047 0.000 1.040 339 S CA -0.540 57.622 58.200 -0.063 0.000 0.915 339 S CB 0.206 63.396 63.200 -0.015 0.000 0.831 339 S HN 0.019 nan 8.310 nan 0.000 0.492 340 N N 2.361 121.047 118.700 -0.023 0.000 2.445 340 N HA 0.431 5.171 4.740 -0.000 0.000 0.264 340 N C -0.293 175.209 175.510 -0.012 0.000 1.227 340 N CA -0.472 52.597 53.050 0.031 0.000 0.963 340 N CB 0.311 38.896 38.487 0.163 0.000 1.188 340 N HN 0.288 nan 8.380 nan 0.000 0.491 341 R N 1.269 121.783 120.500 0.023 0.000 2.449 341 R HA 0.164 4.503 4.340 -0.000 0.000 0.296 341 R C -0.755 175.587 176.300 0.069 0.000 1.047 341 R CA 0.117 56.230 56.100 0.022 0.000 1.018 341 R CB -0.147 30.174 30.300 0.035 0.000 0.962 341 R HN 0.393 nan 8.270 nan 0.000 0.428 342 I N 6.668 127.262 120.570 0.040 0.000 2.359 342 I HA 0.301 4.471 4.170 -0.000 0.000 0.294 342 I C 0.176 176.390 176.117 0.163 0.000 0.987 342 I CA -0.660 60.710 61.300 0.116 0.000 1.225 342 I CB 0.964 38.964 38.000 0.001 0.000 1.366 342 I HN 0.585 nan 8.210 nan 0.000 0.466 343 V N 2.429 122.482 119.914 0.232 0.000 3.141 343 V HA 1.031 5.151 4.120 -0.000 0.000 0.312 343 V C 0.006 176.286 176.094 0.309 0.000 1.157 343 V CA -0.779 61.688 62.300 0.279 0.000 1.041 343 V CB 1.532 33.550 31.823 0.324 0.000 1.071 343 V HN 0.785 nan 8.190 nan 0.000 0.441 344 G N 0.107 109.122 108.800 0.357 0.000 2.410 344 G HA2 0.530 4.490 3.960 -0.000 0.000 0.330 344 G HA3 0.530 4.490 3.960 -0.000 0.000 0.330 344 G C -0.356 174.747 174.900 0.338 0.000 1.142 344 G CA -0.168 45.103 45.100 0.286 0.000 0.902 344 G HN 1.150 nan 8.290 nan 0.000 0.491 345 S N -0.071 115.754 115.700 0.209 0.000 2.565 345 S HA 0.131 4.601 4.470 -0.000 0.000 0.276 345 S C 1.318 175.947 174.600 0.049 0.000 1.326 345 S CA -0.668 57.644 58.200 0.187 0.000 1.045 345 S CB 0.975 64.293 63.200 0.196 0.000 0.918 345 S HN 0.621 nan 8.310 nan 0.000 0.505 346 L N 6.628 127.894 121.223 0.071 0.000 2.049 346 L HA 0.157 4.496 4.340 -0.000 0.000 0.203 346 L C 2.052 178.838 176.870 -0.142 0.000 1.074 346 L CA 1.683 56.385 54.840 -0.229 0.000 0.749 346 L CB -0.884 41.076 42.059 -0.165 0.000 0.907 346 L HN 0.597 nan 8.230 nan 0.000 0.439 347 V N 0.257 120.134 119.914 -0.061 0.000 2.594 347 V HA -0.201 3.919 4.120 -0.000 0.000 0.253 347 V C 1.495 177.297 176.094 -0.487 0.000 1.069 347 V CA 1.566 63.747 62.300 -0.198 0.000 1.082 347 V CB -1.059 30.705 31.823 -0.098 0.000 0.680 347 V HN 0.564 nan 8.190 nan 0.000 0.469 348 H N -0.682 118.343 119.070 -0.075 0.000 2.469 348 H HA 0.402 4.958 4.556 -0.000 0.000 0.286 348 H C 1.667 176.639 175.328 -0.595 0.000 1.106 348 H CA 0.715 56.520 56.048 -0.405 0.000 1.055 348 H CB 0.471 30.087 29.762 -0.242 0.000 1.618 348 H HN 0.441 nan 8.280 nan 0.000 0.559 349 G N 0.684 109.370 108.800 -0.191 0.000 2.176 349 G HA2 -0.367 3.592 3.960 -0.000 0.000 0.253 349 G HA3 -0.367 3.592 3.960 -0.000 0.000 0.253 349 G C 1.400 176.282 174.900 -0.029 0.000 0.979 349 G CA 0.478 45.547 45.100 -0.051 0.000 0.641 349 G HN 0.560 nan 8.290 nan 0.000 0.530 350 A N -0.169 122.620 122.820 -0.051 0.000 1.897 350 A HA 0.401 4.720 4.320 -0.000 0.000 0.215 350 A C 2.609 180.141 177.584 -0.087 0.000 1.181 350 A CA 3.303 55.334 52.037 -0.011 0.000 0.620 350 A CB -0.415 18.616 19.000 0.052 0.000 0.821 350 A HN 1.642 nan 8.150 nan 0.000 0.443 351 V N -4.976 114.790 119.914 -0.247 0.000 3.523 351 V HA 0.681 4.801 4.120 -0.000 0.000 0.255 351 V C 0.756 176.575 176.094 -0.459 0.000 1.226 351 V CA 0.452 62.511 62.300 -0.402 0.000 1.092 351 V CB -0.480 30.878 31.823 -0.775 0.000 0.817 351 V HN 0.685 nan 8.190 nan 0.000 0.458 352 A N 1.557 124.091 122.820 -0.478 0.000 2.401 352 A HA 0.919 5.238 4.320 -0.000 0.000 0.310 352 A C -3.034 174.461 177.584 -0.148 0.000 1.075 352 A CA -2.048 49.778 52.037 -0.352 0.000 0.746 352 A CB 1.275 19.928 19.000 -0.578 0.000 1.277 352 A HN 0.213 nan 8.150 nan 0.000 0.425 353 P HA 0.091 nan 4.420 nan 0.000 0.272 353 P C 0.381 177.683 177.300 0.004 0.000 1.230 353 P CA 0.016 63.093 63.100 -0.038 0.000 0.788 353 P CB 0.822 32.506 31.700 -0.027 0.000 0.949 354 E N 1.108 121.284 120.200 -0.040 0.000 2.153 354 E HA -0.176 4.173 4.350 -0.000 0.000 0.194 354 E C 1.741 178.327 176.600 -0.023 0.000 0.988 354 E CA 1.571 57.947 56.400 -0.039 0.000 0.811 354 E CB -0.093 29.550 29.700 -0.095 0.000 0.746 354 E HN 0.510 nan 8.360 nan 0.000 0.466 355 S N 0.052 115.739 115.700 -0.022 0.000 2.374 355 S HA -0.226 4.244 4.470 -0.000 0.000 0.227 355 S C 1.844 176.469 174.600 0.042 0.000 1.037 355 S CA 1.198 59.393 58.200 -0.008 0.000 1.024 355 S CB -0.651 62.546 63.200 -0.006 0.000 0.861 355 S HN 0.429 nan 8.310 nan 0.000 0.456 356 F N 1.758 121.686 119.950 -0.035 0.000 2.149 356 F HA 0.215 4.742 4.527 -0.000 0.000 0.294 356 F C 2.437 178.236 175.800 -0.002 0.000 1.095 356 F CA 1.064 59.061 58.000 -0.006 0.000 1.276 356 F CB -0.295 38.720 39.000 0.026 0.000 1.023 356 F HN 0.077 nan 8.300 nan 0.000 0.480 357 M N 0.179 119.899 119.600 0.200 0.000 2.106 357 M HA -0.258 4.222 4.480 -0.000 0.000 0.259 357 M C 2.322 178.632 176.300 0.016 0.000 1.068 357 M CA 2.251 57.610 55.300 0.098 0.000 1.100 357 M CB -0.710 31.909 32.600 0.032 0.000 1.351 357 M HN 0.346 nan 8.290 nan 0.000 0.404 358 S N -0.592 115.092 115.700 -0.027 0.000 2.481 358 S HA -0.099 4.371 4.470 -0.000 0.000 0.231 358 S C 1.650 176.205 174.600 -0.075 0.000 0.996 358 S CA 0.734 58.904 58.200 -0.049 0.000 0.942 358 S CB -0.328 62.835 63.200 -0.062 0.000 0.768 358 S HN 0.578 nan 8.310 nan 0.000 0.520 359 Q N -0.912 118.810 119.800 -0.129 0.000 2.396 359 Q HA 0.275 4.614 4.340 -0.000 0.000 0.209 359 Q C 1.292 177.162 176.000 -0.216 0.000 0.906 359 Q CA 0.084 55.777 55.803 -0.182 0.000 0.927 359 Q CB -0.157 28.442 28.738 -0.231 0.000 1.069 359 Q HN 0.601 nan 8.270 nan 0.000 0.523 360 F N 1.293 121.000 119.950 -0.405 0.000 2.269 360 F HA -0.044 4.482 4.527 -0.000 0.000 0.301 360 F C 1.965 177.647 175.800 -0.196 0.000 1.082 360 F CA 1.429 59.200 58.000 -0.382 0.000 1.360 360 F CB -0.275 38.539 39.000 -0.310 0.000 1.041 360 F HN 0.038 nan 8.300 nan 0.000 0.512 361 G N -1.165 107.584 108.800 -0.084 0.000 2.432 361 G HA2 -0.233 3.726 3.960 -0.000 0.000 0.219 361 G HA3 -0.233 3.726 3.960 -0.000 0.000 0.219 361 G C 1.657 176.464 174.900 -0.154 0.000 1.135 361 G CA 1.373 46.419 45.100 -0.090 0.000 0.767 361 G HN 0.373 nan 8.290 nan 0.000 0.550 362 T N 0.661 115.108 114.554 -0.178 0.000 2.857 362 T HA -0.042 4.308 4.350 -0.000 0.000 0.266 362 T C 2.565 177.125 174.700 -0.234 0.000 1.048 362 T CA 0.942 62.940 62.100 -0.170 0.000 1.139 362 T CB -0.102 68.675 68.868 -0.151 0.000 0.874 362 T HN 0.077 nan 8.240 nan 0.000 0.455 363 V N 1.693 121.392 119.914 -0.358 0.000 2.295 363 V HA -0.187 3.932 4.120 -0.000 0.000 0.246 363 V C 2.489 178.319 176.094 -0.441 0.000 1.049 363 V CA 1.762 63.786 62.300 -0.459 0.000 1.024 363 V CB -0.619 30.818 31.823 -0.644 0.000 0.648 363 V HN 0.387 nan 8.190 nan 0.000 0.447 364 M N 0.657 119.975 119.600 -0.470 0.000 2.108 364 M HA -0.170 4.310 4.480 -0.000 0.000 0.261 364 M C 1.953 178.248 176.300 -0.010 0.000 1.066 364 M CA 2.111 57.292 55.300 -0.198 0.000 1.107 364 M CB -0.637 31.849 32.600 -0.190 0.000 1.356 364 M HN 0.371 nan 8.290 nan 0.000 0.406 365 E N 0.041 120.201 120.200 -0.068 0.000 2.106 365 E HA -0.127 4.223 4.350 -0.000 0.000 0.192 365 E C 1.827 178.401 176.600 -0.043 0.000 0.984 365 E CA 1.684 58.067 56.400 -0.028 0.000 0.806 365 E CB -0.548 29.126 29.700 -0.044 0.000 0.750 365 E HN 0.671 nan 8.360 nan 0.000 0.458 366 I N -0.077 120.436 120.570 -0.095 0.000 2.163 366 I HA -0.251 3.918 4.170 -0.000 0.000 0.243 366 I C 2.073 178.141 176.117 -0.082 0.000 1.085 366 I CA 1.292 62.526 61.300 -0.111 0.000 1.347 366 I CB -0.308 37.594 38.000 -0.162 0.000 1.044 366 I HN 0.169 nan 8.210 nan 0.000 0.408 367 F N 1.207 121.042 119.950 -0.193 0.000 2.186 367 F HA -0.165 4.362 4.527 -0.000 0.000 0.299 367 F C 2.201 178.020 175.800 0.031 0.000 1.090 367 F CA 1.481 59.422 58.000 -0.098 0.000 1.307 367 F CB -0.160 38.815 39.000 -0.042 0.000 1.019 367 F HN -0.111 nan 8.300 nan 0.000 0.489 368 L N -0.315 120.977 121.223 0.114 0.000 2.079 368 L HA -0.236 4.104 4.340 -0.000 0.000 0.210 368 L C 2.496 179.312 176.870 -0.090 0.000 1.081 368 L CA 1.074 55.938 54.840 0.040 0.000 0.752 368 L CB -0.809 41.306 42.059 0.094 0.000 0.896 368 L HN 0.196 nan 8.230 nan 0.000 0.433 369 Q N -0.548 119.194 119.800 -0.097 0.000 2.137 369 Q HA -0.106 4.233 4.340 -0.000 0.000 0.198 369 Q C 2.280 178.190 176.000 -0.150 0.000 0.960 369 Q CA 2.070 57.811 55.803 -0.103 0.000 0.847 369 Q CB -0.215 28.475 28.738 -0.080 0.000 0.915 369 Q HN 0.646 nan 8.270 nan 0.000 0.448 370 T N -3.046 111.380 114.554 -0.215 0.000 3.023 370 T HA 0.117 4.466 4.350 -0.000 0.000 0.249 370 T C 0.606 175.100 174.700 -0.343 0.000 1.050 370 T CA -0.268 61.697 62.100 -0.225 0.000 1.088 370 T CB 0.358 69.118 68.868 -0.180 0.000 0.946 370 T HN 0.045 nan 8.240 nan 0.000 0.480 371 R N 1.709 121.805 120.500 -0.674 0.000 3.627 371 R HA -0.130 4.210 4.340 -0.000 0.000 0.281 371 R C -0.498 175.459 176.300 -0.572 0.000 1.140 371 R CA 0.569 56.011 56.100 -1.095 0.000 0.761 371 R CB -3.009 26.967 30.300 -0.540 0.000 1.181 371 R HN 0.595 nan 8.270 nan 0.000 0.472 372 N N 0.923 119.415 118.700 -0.347 0.000 2.485 372 N HA 0.209 4.949 4.740 -0.000 0.000 0.243 372 N C -1.720 173.901 175.510 0.185 0.000 0.987 372 N CA -2.187 50.847 53.050 -0.026 0.000 0.940 372 N CB 1.411 39.858 38.487 -0.068 0.000 1.122 372 N HN -0.130 nan 8.380 nan 0.000 0.509 373 P HA -0.080 nan 4.420 nan 0.000 0.216 373 P C 0.838 178.173 177.300 0.058 0.000 1.153 373 P CA 1.272 64.564 63.100 0.319 0.000 0.848 373 P CB 0.556 32.483 31.700 0.378 0.000 0.787 374 Q N -0.355 119.482 119.800 0.062 0.000 2.084 374 Q HA -0.082 4.258 4.340 -0.000 0.000 0.202 374 Q C 2.293 178.261 176.000 -0.054 0.000 0.978 374 Q CA 1.982 57.796 55.803 0.019 0.000 0.844 374 Q CB -1.447 27.309 28.738 0.029 0.000 0.898 374 Q HN 0.173 nan 8.270 nan 0.000 0.426 375 A N 0.554 123.329 122.820 -0.075 0.000 1.902 375 A HA -0.069 4.251 4.320 -0.000 0.000 0.217 375 A C 2.251 179.703 177.584 -0.221 0.000 1.181 375 A CA 1.707 53.674 52.037 -0.116 0.000 0.623 375 A CB -0.994 17.945 19.000 -0.102 0.000 0.818 375 A HN 0.375 nan 8.150 nan 0.000 0.443 376 A N -0.128 122.472 122.820 -0.367 0.000 1.873 376 A HA 0.195 4.514 4.320 -0.000 0.000 0.215 376 A C 2.526 179.701 177.584 -0.683 0.000 1.186 376 A CA 2.048 53.623 52.037 -0.770 0.000 0.616 376 A CB -1.086 16.994 19.000 -1.533 0.000 0.823 376 A HN 1.053 nan 8.150 nan 0.000 0.442 377 A N 0.381 122.897 122.820 -0.507 0.000 1.908 377 A HA -0.227 4.093 4.320 -0.000 0.000 0.218 377 A C 1.932 179.533 177.584 0.027 0.000 1.181 377 A CA 1.936 53.971 52.037 -0.004 0.000 0.627 377 A CB -0.697 18.408 19.000 0.175 0.000 0.818 377 A HN 0.545 nan 8.150 nan 0.000 0.445 378 N N 0.455 119.129 118.700 -0.042 0.000 2.120 378 N HA -0.117 4.623 4.740 -0.000 0.000 0.188 378 N C 1.871 177.345 175.510 -0.060 0.000 1.024 378 N CA 1.675 54.710 53.050 -0.024 0.000 0.852 378 N CB -0.632 37.833 38.487 -0.037 0.000 1.003 378 N HN 0.480 nan 8.380 nan 0.000 0.424 379 A N 0.849 123.589 122.820 -0.133 0.000 1.930 379 A HA 0.067 4.387 4.320 -0.000 0.000 0.217 379 A C 2.358 179.839 177.584 -0.172 0.000 1.175 379 A CA 1.815 53.756 52.037 -0.161 0.000 0.627 379 A CB -0.792 18.076 19.000 -0.220 0.000 0.815 379 A HN 0.313 nan 8.150 nan 0.000 0.443 380 A N -0.923 121.789 122.820 -0.179 0.000 1.877 380 A HA -0.215 4.105 4.320 -0.000 0.000 0.216 380 A C 2.159 179.609 177.584 -0.224 0.000 1.186 380 A CA 2.145 54.035 52.037 -0.245 0.000 0.620 380 A CB -0.524 18.336 19.000 -0.234 0.000 0.822 380 A HN 0.510 nan 8.150 nan 0.000 0.443 381 Q N -0.232 119.551 119.800 -0.028 0.000 2.119 381 Q HA 0.011 4.351 4.340 -0.000 0.000 0.201 381 Q C 2.024 178.058 176.000 0.057 0.000 0.972 381 Q CA 1.901 57.768 55.803 0.107 0.000 0.847 381 Q CB -0.632 28.204 28.738 0.165 0.000 0.903 381 Q HN 0.566 nan 8.270 nan 0.000 0.433 382 A N 0.341 123.161 122.820 0.000 0.000 1.908 382 A HA -0.161 4.159 4.320 -0.000 0.000 0.218 382 A C 1.872 179.451 177.584 -0.007 0.000 1.181 382 A CA 1.566 53.597 52.037 -0.010 0.000 0.627 382 A CB -0.652 18.323 19.000 -0.041 0.000 0.818 382 A HN 0.439 nan 8.150 nan 0.000 0.445 383 I N -0.055 120.491 120.570 -0.040 0.000 2.202 383 I HA -0.198 3.971 4.170 -0.000 0.000 0.242 383 I C 2.964 179.167 176.117 0.143 0.000 1.091 383 I CA 1.337 62.618 61.300 -0.032 0.000 1.368 383 I CB -1.779 36.076 38.000 -0.241 0.000 1.058 383 I HN 0.351 nan 8.210 nan 0.000 0.410 384 A N 0.885 123.852 122.820 0.244 0.000 1.908 384 A HA -0.240 4.080 4.320 -0.000 0.000 0.218 384 A C 2.006 179.686 177.584 0.160 0.000 1.181 384 A CA 2.174 54.384 52.037 0.289 0.000 0.627 384 A CB -0.681 18.500 19.000 0.302 0.000 0.818 384 A HN 0.371 nan 8.150 nan 0.000 0.445 385 D N -1.003 119.464 120.400 0.111 0.000 2.117 385 D HA -0.161 4.478 4.640 -0.000 0.000 0.198 385 D C 2.089 178.421 176.300 0.053 0.000 0.982 385 D CA 1.460 55.502 54.000 0.070 0.000 0.828 385 D CB -0.410 40.420 40.800 0.050 0.000 0.967 385 D HN 0.677 nan 8.370 nan 0.000 0.464 386 Q N 0.851 120.679 119.800 0.047 0.000 2.084 386 Q HA -0.125 4.215 4.340 -0.000 0.000 0.202 386 Q C 2.085 178.108 176.000 0.038 0.000 0.978 386 Q CA 1.647 57.467 55.803 0.028 0.000 0.844 386 Q CB 0.179 28.922 28.738 0.009 0.000 0.898 386 Q HN 0.304 nan 8.270 nan 0.000 0.426 387 V N -3.172 116.785 119.914 0.071 0.000 3.406 387 V HA 0.306 4.425 4.120 -0.000 0.000 0.263 387 V C 1.011 177.140 176.094 0.059 0.000 1.172 387 V CA 0.956 63.299 62.300 0.071 0.000 1.140 387 V CB -0.263 31.635 31.823 0.125 0.000 0.784 387 V HN 0.442 nan 8.190 nan 0.000 0.467 388 G N 0.815 109.652 108.800 0.062 0.000 2.291 388 G HA2 -0.206 3.754 3.960 -0.000 0.000 0.271 388 G HA3 -0.206 3.754 3.960 -0.000 0.000 0.271 388 G C -0.416 174.510 174.900 0.043 0.000 1.099 388 G CA 0.200 45.325 45.100 0.043 0.000 0.919 388 G HN 0.684 nan 8.290 nan 0.000 0.496 389 L N 0.142 121.401 121.223 0.060 0.000 2.540 389 L HA 0.479 4.819 4.340 -0.000 0.000 0.276 389 L C 1.706 178.586 176.870 0.016 0.000 1.212 389 L CA 2.351 57.216 54.840 0.041 0.000 0.893 389 L CB 0.723 42.807 42.059 0.042 0.000 1.138 389 L HN 1.617 nan 8.230 nan 0.000 0.491 390 G N 3.467 112.275 108.800 0.013 0.000 2.234 390 G HA2 -0.335 3.625 3.960 -0.000 0.000 0.235 390 G HA3 -0.335 3.625 3.960 -0.000 0.000 0.235 390 G C 1.243 176.151 174.900 0.014 0.000 0.997 390 G CA 0.585 45.688 45.100 0.006 0.000 0.623 390 G HN 0.792 nan 8.290 nan 0.000 0.514 391 R N 0.362 120.872 120.500 0.017 0.000 2.090 391 R HA 0.390 4.729 4.340 -0.000 0.000 0.228 391 R C 1.663 177.982 176.300 0.031 0.000 1.110 391 R CA 0.683 56.797 56.100 0.022 0.000 0.973 391 R CB -0.234 30.078 30.300 0.020 0.000 0.869 391 R HN 0.413 nan 8.270 nan 0.000 0.440 392 L N 0.000 121.236 121.223 0.022 0.000 2.949 392 L HA 0.000 4.340 4.340 -0.000 0.000 0.249 392 L CA 0.000 54.856 54.840 0.027 0.000 0.813 392 L CB 0.000 42.036 42.059 -0.038 0.000 0.961 392 L HN 0.000 nan 8.230 nan 0.000 0.502