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 3izr_1_Q DATA FIRST_RESID 1 DATA SEQUENCE MSLQGGFVKT QKTHAYFKRF QVKFKRRRQG KTDYRARIRL TNQDKNKYNT DATA SEQUENCE PKYRFVTNKD ITAQIVYATI AGDIVMAAAY SHELPRYGLE VGLTNYAAAY DATA SEQUENCE CTGLLLARRV LTLRGLDQEY EGNVEATGED YYVEPADERR PFRALLDVGL DATA SEQUENCE IRTTTGNRVF GALKGALDGG LDIPHSDKRF AGFKKDEKQL DSDIHRKYIY DATA SEQUENCE GGHVADYMRS MAEEEPEKFQ AHFSEYLKKG IDADGMESLY KKVHAAIRAD DATA SEQUENCE PTMAKSTKKE PATHKRYNLK KLTYEQRKAS LVERLNALNS SAGADDDDEE DATA SEQUENCE EDDE 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 0.000 176.320 176.300 0.033 0.000 1.140 1 M CA 0.000 55.333 55.300 0.055 0.000 0.988 1 M CB 0.000 32.617 32.600 0.028 0.000 1.302 2 S N 2.292 118.008 115.700 0.027 0.000 2.966 2 S HA 0.265 4.735 4.470 0.000 0.000 0.857 2 S C -0.703 173.863 174.600 -0.058 0.000 0.947 2 S CA 0.181 58.374 58.200 -0.011 0.000 1.385 2 S CB -1.111 62.100 63.200 0.018 0.000 0.990 2 S HN 1.614 nan 8.310 nan 0.000 0.243 3 L N 0.962 122.125 121.223 -0.100 0.000 5.553 3 L HA 0.183 4.523 4.340 0.000 0.000 0.247 3 L C -0.924 175.850 176.870 -0.161 0.000 1.141 3 L CA 0.560 55.278 54.840 -0.204 0.000 0.691 3 L CB -0.263 41.534 42.059 -0.436 0.000 1.340 3 L HN 0.991 nan 8.230 nan 0.000 0.163 4 Q N 1.817 121.515 119.800 -0.170 0.000 2.648 4 Q HA 0.854 5.194 4.340 0.000 0.000 0.300 4 Q C 0.530 176.464 176.000 -0.109 0.000 0.954 4 Q CA 0.127 55.875 55.803 -0.091 0.000 0.757 4 Q CB 1.600 30.312 28.738 -0.044 0.000 1.482 4 Q HN 1.414 nan 8.270 nan 0.000 0.437 5 G N -0.131 108.642 108.800 -0.045 0.000 5.426 5 G HA2 -0.372 3.588 3.960 0.000 0.000 0.297 5 G HA3 -0.372 3.588 3.960 0.000 0.000 0.297 5 G C 0.962 175.842 174.900 -0.033 0.000 1.422 5 G CA 0.761 45.840 45.100 -0.034 0.000 0.938 5 G HN 1.096 nan 8.290 nan 0.000 0.754 6 G N -0.066 108.687 108.800 -0.079 0.000 2.491 6 G HA2 -0.044 3.916 3.960 0.000 0.000 0.218 6 G HA3 -0.044 3.916 3.960 0.000 0.000 0.218 6 G C 1.671 176.637 174.900 0.111 0.000 1.180 6 G CA 1.885 46.964 45.100 -0.035 0.000 0.774 6 G HN 0.495 nan 8.290 nan 0.000 0.562 7 F N 0.904 120.835 119.950 -0.031 0.000 2.216 7 F HA -0.029 4.498 4.527 0.000 0.000 0.300 7 F C 2.800 178.592 175.800 -0.012 0.000 1.085 7 F CA 0.348 58.338 58.000 -0.017 0.000 1.326 7 F CB -0.705 38.293 39.000 -0.003 0.000 1.027 7 F HN 0.036 nan 8.300 nan 0.000 0.497 8 V N -1.178 118.847 119.914 0.185 0.000 3.306 8 V HA -0.092 4.029 4.120 0.000 0.000 0.264 8 V C 1.827 177.978 176.094 0.095 0.000 1.149 8 V CA 0.888 63.264 62.300 0.126 0.000 1.143 8 V CB -0.674 31.212 31.823 0.106 0.000 0.767 8 V HN 0.224 nan 8.190 nan 0.000 0.476 9 K N 1.100 121.485 120.400 -0.025 0.000 2.161 9 K HA -0.006 4.314 4.320 0.000 0.000 0.205 9 K C 2.402 178.822 176.600 -0.301 0.000 1.035 9 K CA 1.379 57.442 56.287 -0.373 0.000 0.970 9 K CB -0.507 31.645 32.500 -0.580 0.000 0.866 9 K HN 0.555 nan 8.250 nan 0.000 0.461 10 T N 0.345 114.856 114.554 -0.073 0.000 2.759 10 T HA -0.200 4.150 4.350 0.000 0.000 0.269 10 T C 2.005 176.736 174.700 0.051 0.000 1.042 10 T CA 1.056 63.162 62.100 0.011 0.000 1.140 10 T CB -0.161 68.751 68.868 0.074 0.000 0.864 10 T HN 0.076 nan 8.240 nan 0.000 0.455 11 Q N 0.878 120.706 119.800 0.045 0.000 2.119 11 Q HA -0.032 4.308 4.340 0.000 0.000 0.201 11 Q C 1.501 177.570 176.000 0.114 0.000 0.972 11 Q CA 0.987 56.819 55.803 0.049 0.000 0.847 11 Q CB 0.030 28.777 28.738 0.016 0.000 0.903 11 Q HN 0.423 nan 8.270 nan 0.000 0.433 12 K N 0.921 121.428 120.400 0.178 0.000 2.500 12 K HA 0.102 4.423 4.320 0.000 0.000 0.206 12 K C 0.101 176.952 176.600 0.419 0.000 1.034 12 K CA -0.046 56.396 56.287 0.259 0.000 1.179 12 K CB 0.284 32.961 32.500 0.294 0.000 0.884 12 K HN 0.036 nan 8.250 nan 0.000 0.493 13 T N 0.172 114.960 114.554 0.389 0.000 2.934 13 T HA -0.068 4.282 4.350 0.000 0.000 0.306 13 T C 0.576 175.547 174.700 0.451 0.000 1.042 13 T CA 1.301 63.707 62.100 0.511 0.000 1.145 13 T CB 0.136 69.255 68.868 0.418 0.000 0.982 13 T HN 0.728 nan 8.240 nan 0.000 0.544 14 H N 1.160 120.456 119.070 0.378 0.000 4.583 14 H HA -0.166 4.390 4.556 0.000 0.000 0.098 14 H C 1.606 177.002 175.328 0.113 0.000 0.622 14 H CA 1.479 57.651 56.048 0.208 0.000 0.977 14 H CB -1.476 28.350 29.762 0.106 0.000 0.410 14 H HN 0.588 nan 8.280 nan 0.000 0.793 15 A N 0.615 123.507 122.820 0.120 0.000 1.902 15 A HA -0.022 4.298 4.320 0.000 0.000 0.217 15 A C 1.570 178.848 177.584 -0.510 0.000 1.181 15 A CA 1.721 53.650 52.037 -0.180 0.000 0.623 15 A CB -0.955 17.919 19.000 -0.209 0.000 0.818 15 A HN 0.497 nan 8.150 nan 0.000 0.443 16 Y N -1.853 118.334 120.300 -0.189 0.000 2.548 16 Y HA 0.034 4.584 4.550 0.000 0.000 0.183 16 Y C 1.738 176.800 175.900 -1.398 0.000 0.845 16 Y CA 1.762 59.498 58.100 -0.606 0.000 0.820 16 Y CB -0.723 37.553 38.460 -0.307 0.000 0.960 16 Y HN 0.361 nan 8.280 nan 0.000 0.596 17 F N -2.317 117.222 119.950 -0.685 0.000 2.552 17 F HA -0.499 4.028 4.527 0.000 0.000 0.715 17 F C 1.929 177.589 175.800 -0.233 0.000 0.486 17 F CA 1.783 59.711 58.000 -0.120 0.000 0.717 17 F CB -1.667 37.359 39.000 0.043 0.000 1.598 17 F HN 0.159 nan 8.300 nan 0.000 0.270 18 K N 0.695 120.932 120.400 -0.271 0.000 2.062 18 K HA -0.134 4.186 4.320 0.000 0.000 0.205 18 K C 2.026 178.424 176.600 -0.336 0.000 1.051 18 K CA 1.480 57.611 56.287 -0.259 0.000 0.941 18 K CB -0.109 32.247 32.500 -0.241 0.000 0.719 18 K HN 0.370 nan 8.250 nan 0.000 0.440 19 R N -0.080 120.047 120.500 -0.622 0.000 2.249 19 R HA -0.123 4.217 4.340 0.000 0.000 0.230 19 R C 0.920 176.975 176.300 -0.409 0.000 1.121 19 R CA 1.662 57.404 56.100 -0.597 0.000 0.997 19 R CB -0.267 29.576 30.300 -0.761 0.000 0.867 19 R HN 0.191 nan 8.270 nan 0.000 0.465 20 F N -1.060 118.857 119.950 -0.055 0.000 2.712 20 F HA 0.351 4.878 4.527 0.000 0.000 0.297 20 F C 1.576 177.404 175.800 0.047 0.000 1.114 20 F CA -0.268 57.723 58.000 -0.015 0.000 1.305 20 F CB 0.129 39.110 39.000 -0.031 0.000 1.086 20 F HN -0.021 nan 8.300 nan 0.000 0.599 21 Q N 0.047 119.953 119.800 0.177 0.000 2.246 21 Q HA 0.257 4.597 4.340 0.000 0.000 0.222 21 Q C 0.196 176.264 176.000 0.112 0.000 0.851 21 Q CA 0.297 56.195 55.803 0.159 0.000 0.945 21 Q CB 1.191 30.014 28.738 0.141 0.000 1.122 21 Q HN 0.084 nan 8.270 nan 0.000 0.508 22 V N 4.109 124.055 119.914 0.054 0.000 2.427 22 V HA 0.090 4.210 4.120 0.000 0.000 0.268 22 V C -0.074 176.082 176.094 0.104 0.000 1.046 22 V CA -0.395 61.939 62.300 0.056 0.000 0.970 22 V CB -0.142 31.675 31.823 -0.010 0.000 1.001 22 V HN 0.515 nan 8.190 nan 0.000 0.476 23 K N 4.736 125.255 120.400 0.199 0.000 0.899 23 K HA -0.238 4.082 4.320 0.000 0.000 0.738 23 K C -0.548 176.249 176.600 0.328 0.000 2.413 23 K CA 1.588 58.059 56.287 0.306 0.000 1.634 23 K CB -1.270 31.302 32.500 0.120 0.000 2.677 23 K HN 0.604 nan 8.250 nan 0.000 0.297 24 F N -2.304 117.772 119.950 0.210 0.000 3.064 24 F HA 0.645 5.172 4.527 0.000 0.000 0.353 24 F C 1.440 177.317 175.800 0.129 0.000 1.393 24 F CA -1.153 56.933 58.000 0.143 0.000 1.080 24 F CB 0.181 39.245 39.000 0.106 0.000 1.619 24 F HN 0.264 nan 8.300 nan 0.000 0.465 25 K N 0.230 120.694 120.400 0.107 0.000 2.032 25 K HA -0.056 4.264 4.320 0.000 0.000 0.209 25 K C 2.053 178.550 176.600 -0.173 0.000 1.048 25 K CA 1.372 57.672 56.287 0.022 0.000 0.927 25 K CB -0.386 32.222 32.500 0.179 0.000 0.712 25 K HN 0.478 nan 8.250 nan 0.000 0.441 26 R N 0.665 120.934 120.500 -0.385 0.000 2.073 26 R HA -0.100 4.240 4.340 0.000 0.000 0.234 26 R C 2.363 178.494 176.300 -0.282 0.000 1.134 26 R CA 1.084 57.034 56.100 -0.251 0.000 0.952 26 R CB -0.517 29.699 30.300 -0.139 0.000 0.850 26 R HN 0.091 nan 8.270 nan 0.000 0.433 27 R N 1.203 121.461 120.500 -0.403 0.000 2.091 27 R HA -0.106 4.234 4.340 0.000 0.000 0.238 27 R C 2.262 178.435 176.300 -0.211 0.000 1.136 27 R CA 1.460 57.337 56.100 -0.373 0.000 0.959 27 R CB -0.487 29.459 30.300 -0.590 0.000 0.856 27 R HN -0.014 nan 8.270 nan 0.000 0.437 28 R N 0.912 121.327 120.500 -0.143 0.000 2.091 28 R HA -0.149 4.191 4.340 0.000 0.000 0.238 28 R C 1.836 178.103 176.300 -0.054 0.000 1.136 28 R CA 2.190 58.258 56.100 -0.054 0.000 0.959 28 R CB -0.477 29.824 30.300 0.002 0.000 0.856 28 R HN 0.502 nan 8.270 nan 0.000 0.437 29 Q N -1.255 118.506 119.800 -0.065 0.000 2.291 29 Q HA -0.036 4.304 4.340 0.000 0.000 0.206 29 Q C 0.753 176.710 176.000 -0.071 0.000 0.976 29 Q CA 1.173 56.947 55.803 -0.048 0.000 0.875 29 Q CB 0.037 28.759 28.738 -0.027 0.000 0.927 29 Q HN 0.709 nan 8.270 nan 0.000 0.450 30 G N 0.691 109.422 108.800 -0.115 0.000 2.164 30 G HA2 -0.245 3.715 3.960 0.000 0.000 0.212 30 G HA3 -0.245 3.715 3.960 0.000 0.000 0.212 30 G C 0.498 175.299 174.900 -0.165 0.000 1.031 30 G CA 0.481 45.502 45.100 -0.132 0.000 0.730 30 G HN 0.224 nan 8.290 nan 0.000 0.501 31 K N -0.186 120.096 120.400 -0.196 0.000 2.190 31 K HA 0.314 4.634 4.320 0.000 0.000 0.202 31 K C 0.922 177.369 176.600 -0.255 0.000 1.045 31 K CA 1.674 57.816 56.287 -0.242 0.000 0.976 31 K CB 0.408 32.781 32.500 -0.211 0.000 0.849 31 K HN 0.281 nan 8.250 nan 0.000 0.468 32 T N 1.058 115.474 114.554 -0.229 0.000 2.848 32 T HA 0.232 4.582 4.350 0.000 0.000 0.285 32 T C -1.563 172.980 174.700 -0.261 0.000 0.995 32 T CA -0.834 61.169 62.100 -0.161 0.000 0.970 32 T CB 1.602 70.468 68.868 -0.004 0.000 0.976 32 T HN 0.119 nan 8.240 nan 0.000 0.441 33 D N 0.634 120.931 120.400 -0.171 0.000 2.210 33 D HA 0.255 4.895 4.640 0.000 0.000 0.249 33 D C -0.090 176.210 176.300 -0.000 0.000 1.062 33 D CA -0.412 53.466 54.000 -0.204 0.000 0.891 33 D CB 0.634 41.370 40.800 -0.106 0.000 1.186 33 D HN 0.414 nan 8.370 nan 0.000 0.432 34 Y N 1.962 122.247 120.300 -0.026 0.000 2.478 34 Y HA 0.200 4.750 4.550 0.000 0.000 0.261 34 Y C 1.875 177.778 175.900 0.005 0.000 1.127 34 Y CA -0.157 57.943 58.100 -0.000 0.000 1.288 34 Y CB 0.034 38.504 38.460 0.017 0.000 1.084 34 Y HN 0.307 nan 8.280 nan 0.000 0.530 35 R N 0.186 120.754 120.500 0.113 0.000 2.100 35 R HA 0.110 4.450 4.340 0.000 0.000 0.220 35 R C 2.263 178.597 176.300 0.055 0.000 1.091 35 R CA 0.959 57.101 56.100 0.071 0.000 0.986 35 R CB -1.025 29.297 30.300 0.038 0.000 0.888 35 R HN 0.280 nan 8.270 nan 0.000 0.444 36 A N 1.341 124.186 122.820 0.042 0.000 1.841 36 A HA -0.174 4.147 4.320 0.000 0.000 0.214 36 A C 2.232 179.848 177.584 0.052 0.000 1.195 36 A CA 1.501 53.560 52.037 0.036 0.000 0.611 36 A CB -0.579 18.430 19.000 0.015 0.000 0.835 36 A HN 0.255 nan 8.150 nan 0.000 0.443 37 R N -0.837 119.706 120.500 0.072 0.000 2.261 37 R HA -0.280 4.060 4.340 0.000 0.000 0.252 37 R C 1.863 178.206 176.300 0.071 0.000 1.116 37 R CA 2.510 58.662 56.100 0.087 0.000 0.942 37 R CB -0.695 29.691 30.300 0.144 0.000 0.932 37 R HN 0.463 nan 8.270 nan 0.000 0.441 38 I N 0.970 121.584 120.570 0.074 0.000 2.286 38 I HA -0.229 3.941 4.170 0.000 0.000 0.248 38 I C 2.096 178.242 176.117 0.047 0.000 1.115 38 I CA 1.533 62.866 61.300 0.055 0.000 1.392 38 I CB -0.318 37.714 38.000 0.053 0.000 1.065 38 I HN 0.213 nan 8.210 nan 0.000 0.418 39 R N -0.449 120.079 120.500 0.046 0.000 2.080 39 R HA -0.169 4.171 4.340 0.000 0.000 0.236 39 R C 2.124 178.449 176.300 0.042 0.000 1.137 39 R CA 1.724 57.848 56.100 0.040 0.000 0.943 39 R CB -0.661 29.661 30.300 0.036 0.000 0.846 39 R HN 0.277 nan 8.270 nan 0.000 0.431 40 L N -0.421 120.831 121.223 0.047 0.000 2.109 40 L HA -0.066 4.274 4.340 0.000 0.000 0.207 40 L C 2.392 179.295 176.870 0.054 0.000 1.086 40 L CA 1.642 56.513 54.840 0.051 0.000 0.760 40 L CB -0.727 41.365 42.059 0.054 0.000 0.910 40 L HN 0.131 nan 8.230 nan 0.000 0.437 41 T N -1.364 113.222 114.554 0.055 0.000 3.055 41 T HA -0.096 4.254 4.350 0.000 0.000 0.265 41 T C 1.711 176.446 174.700 0.057 0.000 1.111 41 T CA 0.904 63.039 62.100 0.060 0.000 1.118 41 T CB -0.355 68.546 68.868 0.055 0.000 0.909 41 T HN 0.396 nan 8.240 nan 0.000 0.501 42 N N 0.010 118.738 118.700 0.046 0.000 2.396 42 N HA -0.076 4.664 4.740 0.000 0.000 0.180 42 N C 1.818 177.355 175.510 0.046 0.000 1.028 42 N CA 0.591 53.665 53.050 0.040 0.000 0.893 42 N CB 0.121 38.627 38.487 0.032 0.000 0.967 42 N HN 0.425 nan 8.380 nan 0.000 0.440 43 Q N -0.079 119.750 119.800 0.049 0.000 2.360 43 Q HA -0.012 4.328 4.340 0.000 0.000 0.202 43 Q C -0.306 175.730 176.000 0.061 0.000 0.915 43 Q CA 0.381 56.212 55.803 0.046 0.000 0.943 43 Q CB -0.084 28.674 28.738 0.034 0.000 1.064 43 Q HN 0.125 nan 8.270 nan 0.000 0.511 44 D N 1.315 121.771 120.400 0.093 0.000 2.737 44 D HA -0.141 4.499 4.640 0.000 0.000 0.238 44 D C -1.128 175.195 176.300 0.039 0.000 1.157 44 D CA 0.760 54.826 54.000 0.109 0.000 0.694 44 D CB -0.815 40.069 40.800 0.139 0.000 1.021 44 D HN 0.355 nan 8.370 nan 0.000 0.420 45 K N 0.836 121.261 120.400 0.042 0.000 2.164 45 K HA 0.423 4.743 4.320 0.000 0.000 0.258 45 K C 0.386 177.009 176.600 0.038 0.000 0.951 45 K CA -0.833 55.464 56.287 0.016 0.000 0.844 45 K CB 1.043 33.558 32.500 0.025 0.000 1.099 45 K HN 0.156 nan 8.250 nan 0.000 0.435 46 N N 1.529 120.233 118.700 0.006 0.000 2.415 46 N HA 0.022 4.763 4.740 0.000 0.000 0.248 46 N C -0.825 174.739 175.510 0.090 0.000 1.271 46 N CA -0.112 52.969 53.050 0.050 0.000 0.913 46 N CB 0.591 39.078 38.487 -0.001 0.000 1.129 46 N HN 0.198 nan 8.380 nan 0.000 0.444 47 K N 1.867 122.327 120.400 0.100 0.000 2.312 47 K HA 0.011 4.331 4.320 0.000 0.000 0.287 47 K C -0.942 175.706 176.600 0.081 0.000 1.062 47 K CA -0.123 56.216 56.287 0.087 0.000 0.934 47 K CB 0.486 33.019 32.500 0.056 0.000 1.027 47 K HN 0.551 nan 8.250 nan 0.000 0.478 48 Y N 4.201 124.504 120.300 0.006 0.000 2.632 48 Y HA 0.040 4.590 4.550 0.000 0.000 0.336 48 Y C -0.177 175.712 175.900 -0.020 0.000 1.237 48 Y CA -0.622 57.471 58.100 -0.011 0.000 1.595 48 Y CB -0.173 38.280 38.460 -0.012 0.000 1.508 48 Y HN 0.510 nan 8.280 nan 0.000 0.480 49 N N 3.544 122.033 118.700 -0.352 0.000 2.442 49 N HA 0.034 4.774 4.740 0.000 0.000 0.265 49 N C -0.907 174.336 175.510 -0.445 0.000 1.138 49 N CA 0.412 53.293 53.050 -0.282 0.000 0.956 49 N CB 1.030 39.425 38.487 -0.152 0.000 1.067 49 N HN 0.587 nan 8.380 nan 0.000 0.474 50 T N 5.015 119.372 114.554 -0.328 0.000 3.068 50 T HA 0.422 4.772 4.350 0.000 0.000 0.364 50 T C -2.706 171.914 174.700 -0.133 0.000 1.161 50 T CA -1.626 60.315 62.100 -0.266 0.000 1.155 50 T CB 0.616 69.314 68.868 -0.283 0.000 1.060 50 T HN 0.281 nan 8.240 nan 0.000 0.513 51 P HA 0.443 nan 4.420 nan 0.000 0.274 51 P C -0.049 177.282 177.300 0.052 0.000 1.237 51 P CA -0.243 62.881 63.100 0.041 0.000 0.793 51 P CB 0.824 32.675 31.700 0.252 0.000 0.977 52 K N -1.255 119.204 120.400 0.097 0.000 2.084 52 K HA 0.097 4.417 4.320 0.000 0.000 0.146 52 K C -1.218 175.473 176.600 0.151 0.000 2.005 52 K CA -0.191 56.147 56.287 0.085 0.000 1.016 52 K CB -0.491 32.017 32.500 0.015 0.000 1.999 52 K HN 0.277 nan 8.250 nan 0.000 0.451 53 Y N 1.887 122.228 120.300 0.068 0.000 2.504 53 Y HA 0.612 5.162 4.550 0.000 0.000 0.344 53 Y C -0.617 175.347 175.900 0.106 0.000 1.023 53 Y CA -1.316 56.816 58.100 0.053 0.000 1.020 53 Y CB 2.005 40.463 38.460 -0.003 0.000 1.282 53 Y HN 0.214 nan 8.280 nan 0.000 0.454 54 R N 3.917 123.838 120.500 -0.965 0.000 3.092 54 R HA -0.230 4.110 4.340 0.000 0.000 0.245 54 R C -1.715 174.518 176.300 -0.113 0.000 0.881 54 R CA 1.703 57.395 56.100 -0.680 0.000 0.614 54 R CB -1.945 27.806 30.300 -0.916 0.000 1.128 54 R HN 0.934 nan 8.270 nan 0.000 0.483 55 F N -1.697 118.103 119.950 -0.250 0.000 1.896 55 F HA 0.240 4.768 4.527 0.000 0.000 0.233 55 F C -0.564 175.186 175.800 -0.083 0.000 1.283 55 F CA -0.043 57.866 58.000 -0.151 0.000 1.187 55 F CB 0.423 39.336 39.000 -0.145 0.000 2.094 55 F HN -0.056 nan 8.300 nan 0.000 0.104 56 V N 1.802 121.623 119.914 -0.156 0.000 2.398 56 V HA 0.730 4.850 4.120 0.000 0.000 0.286 56 V C -0.774 175.334 176.094 0.023 0.000 1.026 56 V CA 0.381 62.626 62.300 -0.093 0.000 0.868 56 V CB 1.341 33.126 31.823 -0.062 0.000 0.982 56 V HN 0.472 nan 8.190 nan 0.000 0.443 57 T N 4.392 118.961 114.554 0.025 0.000 2.840 57 T HA 0.357 4.707 4.350 0.000 0.000 0.317 57 T C -0.193 174.548 174.700 0.068 0.000 1.401 57 T CA -0.262 61.882 62.100 0.074 0.000 1.028 57 T CB 1.100 70.047 68.868 0.130 0.000 1.317 57 T HN 0.848 nan 8.240 nan 0.000 0.495 58 N N 1.191 119.940 118.700 0.081 0.000 2.708 58 N HA -0.181 4.559 4.740 0.000 0.000 0.249 58 N C 0.321 175.866 175.510 0.060 0.000 1.097 58 N CA 1.811 54.903 53.050 0.070 0.000 0.710 58 N CB -0.560 37.973 38.487 0.076 0.000 1.032 58 N HN 0.715 nan 8.380 nan 0.000 0.551 59 K N -1.874 118.561 120.400 0.057 0.000 2.623 59 K HA 0.187 4.507 4.320 0.000 0.000 0.162 59 K C -1.081 175.556 176.600 0.062 0.000 2.231 59 K CA 0.788 57.108 56.287 0.055 0.000 1.364 59 K CB 0.534 33.056 32.500 0.036 0.000 2.500 59 K HN 0.101 nan 8.250 nan 0.000 0.525 60 D N 0.221 120.655 120.400 0.057 0.000 2.615 60 D HA 0.385 5.025 4.640 0.000 0.000 0.267 60 D C -0.833 175.507 176.300 0.066 0.000 1.236 60 D CA -0.286 53.759 54.000 0.075 0.000 0.839 60 D CB 2.138 42.992 40.800 0.091 0.000 1.380 60 D HN 0.167 nan 8.370 nan 0.000 0.433 61 I N -1.930 118.683 120.570 0.072 0.000 3.074 61 I HA 0.707 4.877 4.170 0.000 0.000 0.310 61 I C -0.976 175.161 176.117 0.034 0.000 1.153 61 I CA -0.490 60.836 61.300 0.042 0.000 0.993 61 I CB 1.702 39.705 38.000 0.006 0.000 1.237 61 I HN 0.348 nan 8.210 nan 0.000 0.443 62 T N 1.642 116.180 114.554 -0.026 0.000 2.894 62 T HA 0.818 5.168 4.350 0.000 0.000 0.309 62 T C -1.612 172.963 174.700 -0.209 0.000 1.208 62 T CA -0.257 61.750 62.100 -0.155 0.000 1.016 62 T CB 1.695 70.477 68.868 -0.143 0.000 1.192 62 T HN 1.178 nan 8.240 nan 0.000 0.491 63 A N 3.208 125.844 122.820 -0.307 0.000 2.343 63 A HA 0.801 5.121 4.320 0.000 0.000 0.308 63 A C -1.090 176.290 177.584 -0.340 0.000 1.092 63 A CA -0.655 51.178 52.037 -0.340 0.000 0.751 63 A CB 1.527 20.362 19.000 -0.275 0.000 1.203 63 A HN 0.709 nan 8.150 nan 0.000 0.452 64 Q N 0.962 120.565 119.800 -0.330 0.000 2.337 64 Q HA 0.582 4.922 4.340 0.000 0.000 0.270 64 Q C -0.983 174.914 176.000 -0.171 0.000 1.043 64 Q CA -0.139 55.538 55.803 -0.209 0.000 0.794 64 Q CB 2.953 31.621 28.738 -0.118 0.000 1.281 64 Q HN 0.748 nan 8.270 nan 0.000 0.446 65 I N 2.855 123.389 120.570 -0.060 0.000 2.312 65 I HA 0.443 4.613 4.170 0.000 0.000 0.290 65 I C -1.276 174.866 176.117 0.043 0.000 1.008 65 I CA -0.860 60.450 61.300 0.017 0.000 1.226 65 I CB 0.612 38.661 38.000 0.083 0.000 1.371 65 I HN 0.371 nan 8.210 nan 0.000 0.468 66 V N 8.363 128.315 119.914 0.062 0.000 2.495 66 V HA 0.376 4.496 4.120 0.000 0.000 0.298 66 V C -0.707 175.493 176.094 0.176 0.000 1.031 66 V CA -0.641 61.716 62.300 0.096 0.000 0.871 66 V CB 1.541 33.405 31.823 0.068 0.000 0.988 66 V HN 0.543 nan 8.190 nan 0.000 0.432 67 Y N 3.287 123.603 120.300 0.026 0.000 2.602 67 Y HA 0.834 5.385 4.550 0.000 0.000 0.330 67 Y C 0.219 176.131 175.900 0.020 0.000 1.114 67 Y CA -1.579 56.536 58.100 0.025 0.000 1.182 67 Y CB 1.815 40.290 38.460 0.024 0.000 1.305 67 Y HN 0.725 nan 8.280 nan 0.000 0.502 68 A N 1.928 124.728 122.820 -0.034 0.000 2.279 68 A HA 0.700 5.020 4.320 0.000 0.000 0.303 68 A C -0.235 177.031 177.584 -0.530 0.000 1.108 68 A CA 0.198 52.099 52.037 -0.228 0.000 0.830 68 A CB 0.776 19.709 19.000 -0.112 0.000 1.106 68 A HN 0.819 nan 8.150 nan 0.000 0.493 69 T N -0.433 113.943 114.554 -0.296 0.000 2.671 69 T HA 0.359 4.709 4.350 0.000 0.000 0.300 69 T C 0.759 175.370 174.700 -0.148 0.000 1.238 69 T CA -0.029 61.916 62.100 -0.259 0.000 1.020 69 T CB 0.676 69.407 68.868 -0.228 0.000 1.503 69 T HN 0.612 nan 8.240 nan 0.000 0.497 70 I N 1.084 121.587 120.570 -0.111 0.000 2.676 70 I HA 0.179 4.349 4.170 0.000 0.000 0.259 70 I C 1.916 177.991 176.117 -0.069 0.000 1.194 70 I CA 1.392 62.644 61.300 -0.079 0.000 1.473 70 I CB -0.212 37.751 38.000 -0.063 0.000 1.096 70 I HN 0.647 nan 8.210 nan 0.000 0.443 71 A N 0.268 123.048 122.820 -0.066 0.000 2.238 71 A HA 0.518 4.839 4.320 0.000 0.000 0.210 71 A C 0.952 178.506 177.584 -0.050 0.000 1.179 71 A CA 0.600 52.607 52.037 -0.051 0.000 0.827 71 A CB -0.190 18.786 19.000 -0.039 0.000 0.856 71 A HN 0.515 nan 8.150 nan 0.000 0.488 72 G N -0.757 108.009 108.800 -0.056 0.000 2.326 72 G HA2 0.263 4.223 3.960 0.000 0.000 0.413 72 G HA3 0.263 4.223 3.960 0.000 0.000 0.413 72 G C -1.198 173.677 174.900 -0.041 0.000 1.444 72 G CA -0.394 44.681 45.100 -0.042 0.000 1.002 72 G HN 0.067 nan 8.290 nan 0.000 0.649 73 D N -1.164 119.225 120.400 -0.017 0.000 1.989 73 D HA 0.325 4.965 4.640 0.000 0.000 0.229 73 D C 0.835 177.136 176.300 0.001 0.000 1.367 73 D CA 1.700 55.698 54.000 -0.002 0.000 0.926 73 D CB 0.287 41.107 40.800 0.032 0.000 1.541 73 D HN 1.282 nan 8.370 nan 0.000 0.555 74 I N -0.794 119.797 120.570 0.035 0.000 2.784 74 I HA 0.056 4.226 4.170 0.000 0.000 0.274 74 I C -1.248 174.925 176.117 0.093 0.000 1.578 74 I CA -0.419 60.912 61.300 0.052 0.000 1.200 74 I CB 0.664 38.685 38.000 0.035 0.000 1.592 74 I HN 0.156 nan 8.210 nan 0.000 0.409 75 V N 8.370 128.329 119.914 0.076 0.000 2.529 75 V HA 0.199 4.319 4.120 0.000 0.000 0.292 75 V C 0.715 176.854 176.094 0.076 0.000 1.028 75 V CA 0.183 62.526 62.300 0.072 0.000 1.074 75 V CB 1.294 33.152 31.823 0.058 0.000 0.958 75 V HN 0.844 nan 8.190 nan 0.000 0.481 76 M N 5.506 125.152 119.600 0.077 0.000 2.492 76 M HA 0.511 4.991 4.480 0.000 0.000 0.255 76 M C 0.526 176.857 176.300 0.052 0.000 1.139 76 M CA 0.947 56.290 55.300 0.072 0.000 1.096 76 M CB -0.398 32.245 32.600 0.072 0.000 1.360 76 M HN 0.948 nan 8.290 nan 0.000 0.480 77 A N -0.101 122.743 122.820 0.041 0.000 2.597 77 A HA 0.832 5.152 4.320 0.000 0.000 0.292 77 A C -1.695 175.889 177.584 -0.000 0.000 1.057 77 A CA -0.209 51.846 52.037 0.030 0.000 0.674 77 A CB 0.760 19.776 19.000 0.028 0.000 1.278 77 A HN 0.303 nan 8.150 nan 0.000 0.416 78 A N -0.494 122.313 122.820 -0.022 0.000 2.609 78 A HA 1.069 5.389 4.320 0.000 0.000 0.291 78 A C -0.596 176.879 177.584 -0.182 0.000 1.096 78 A CA -0.008 51.950 52.037 -0.133 0.000 0.684 78 A CB 1.166 20.088 19.000 -0.131 0.000 1.282 78 A HN 2.684 nan 8.150 nan 0.000 0.412 79 A N 0.110 122.702 122.820 -0.380 0.000 2.488 79 A HA 0.756 5.076 4.320 0.000 0.000 0.298 79 A C -1.843 175.393 177.584 -0.581 0.000 1.044 79 A CA -0.356 51.497 52.037 -0.306 0.000 0.693 79 A CB 0.855 19.773 19.000 -0.136 0.000 1.272 79 A HN 0.983 nan 8.150 nan 0.000 0.402 80 Y N 1.010 121.337 120.300 0.046 0.000 2.393 80 Y HA 0.369 4.919 4.550 0.000 0.000 0.341 80 Y C 1.639 177.579 175.900 0.067 0.000 0.988 80 Y CA 0.006 58.139 58.100 0.055 0.000 1.078 80 Y CB 2.269 40.779 38.460 0.083 0.000 1.203 80 Y HN 0.782 nan 8.280 nan 0.000 0.453 81 S N -0.371 115.432 115.700 0.172 0.000 2.469 81 S HA -0.233 4.237 4.470 0.000 0.000 0.238 81 S C 1.514 176.213 174.600 0.165 0.000 0.998 81 S CA 1.542 59.826 58.200 0.139 0.000 0.957 81 S CB -0.491 62.776 63.200 0.113 0.000 0.764 81 S HN 0.899 nan 8.310 nan 0.000 0.514 82 H N 1.295 120.452 119.070 0.145 0.000 2.529 82 H HA 0.140 4.696 4.556 0.000 0.000 0.277 82 H C 1.304 176.694 175.328 0.104 0.000 0.999 82 H CA 1.178 57.286 56.048 0.100 0.000 1.256 82 H CB 0.107 29.907 29.762 0.064 0.000 1.402 82 H HN 0.606 nan 8.280 nan 0.000 0.566 83 E N 0.162 120.361 120.200 -0.001 0.000 2.385 83 E HA -0.049 4.301 4.350 0.000 0.000 0.194 83 E C 2.043 178.693 176.600 0.084 0.000 1.013 83 E CA -0.078 56.321 56.400 -0.002 0.000 0.866 83 E CB 0.320 30.119 29.700 0.164 0.000 0.832 83 E HN 0.225 nan 8.360 nan 0.000 0.500 84 L N 1.508 122.798 121.223 0.113 0.000 2.083 84 L HA -0.083 4.257 4.340 0.000 0.000 0.209 84 L C -0.972 175.987 176.870 0.148 0.000 1.083 84 L CA 1.710 56.652 54.840 0.169 0.000 0.752 84 L CB -0.529 41.601 42.059 0.119 0.000 0.899 84 L HN 0.001 nan 8.230 nan 0.000 0.433 85 P HA -0.085 nan 4.420 nan 0.000 0.234 85 P C 1.059 178.338 177.300 -0.035 0.000 1.167 85 P CA 0.637 63.735 63.100 -0.004 0.000 0.763 85 P CB -0.042 31.622 31.700 -0.061 0.000 0.835 86 R N -1.361 119.092 120.500 -0.079 0.000 2.120 86 R HA -0.075 4.265 4.340 0.000 0.000 0.234 86 R C 1.275 177.408 176.300 -0.278 0.000 1.123 86 R CA 1.348 57.307 56.100 -0.235 0.000 0.975 86 R CB -1.261 28.795 30.300 -0.406 0.000 0.866 86 R HN 0.406 nan 8.270 nan 0.000 0.446 87 Y N 0.155 120.473 120.300 0.030 0.000 2.470 87 Y HA 0.278 4.829 4.550 0.000 0.000 0.284 87 Y C 0.892 176.866 175.900 0.123 0.000 1.188 87 Y CA 0.297 58.436 58.100 0.065 0.000 1.269 87 Y CB 0.122 38.619 38.460 0.062 0.000 1.094 87 Y HN 0.200 nan 8.280 nan 0.000 0.518 88 G N 1.860 110.771 108.800 0.185 0.000 3.285 88 G HA2 0.013 3.973 3.960 0.000 0.000 0.685 88 G HA3 0.013 3.973 3.960 0.000 0.000 0.685 88 G C -1.356 173.617 174.900 0.121 0.000 0.938 88 G CA -0.234 44.958 45.100 0.153 0.000 0.778 88 G HN 0.298 nan 8.290 nan 0.000 0.515 89 L N 1.206 122.270 121.223 -0.264 0.000 4.670 89 L HA 0.415 4.755 4.340 0.000 0.000 0.226 89 L C -0.099 176.655 176.870 -0.194 0.000 1.049 89 L CA 0.383 55.103 54.840 -0.199 0.000 0.941 89 L CB 0.991 43.093 42.059 0.071 0.000 1.482 89 L HN 1.196 nan 8.230 nan 0.000 0.341 90 E N 1.889 121.986 120.200 -0.171 0.000 2.461 90 E HA 0.150 4.500 4.350 0.000 0.000 0.185 90 E C -0.580 175.993 176.600 -0.045 0.000 0.942 90 E CA 0.190 56.523 56.400 -0.112 0.000 1.434 90 E CB 0.828 30.422 29.700 -0.176 0.000 1.899 90 E HN 0.425 nan 8.360 nan 0.000 0.862 91 V N 1.184 121.083 119.914 -0.025 0.000 3.133 91 V HA 0.405 4.525 4.120 0.000 0.000 0.305 91 V C 1.268 177.413 176.094 0.085 0.000 1.084 91 V CA -0.117 62.215 62.300 0.052 0.000 1.089 91 V CB 0.794 32.673 31.823 0.094 0.000 1.073 91 V HN 0.234 nan 8.190 nan 0.000 0.477 92 G N 0.769 109.638 108.800 0.116 0.000 2.257 92 G HA2 0.158 4.118 3.960 0.000 0.000 0.235 92 G HA3 0.158 4.118 3.960 0.000 0.000 0.235 92 G C 0.172 175.150 174.900 0.131 0.000 1.225 92 G CA -0.233 44.941 45.100 0.124 0.000 0.878 92 G HN 0.579 nan 8.290 nan 0.000 0.505 93 L N 2.160 123.451 121.223 0.113 0.000 2.653 93 L HA 0.220 4.560 4.340 0.000 0.000 0.231 93 L C 2.376 179.307 176.870 0.102 0.000 1.153 93 L CA 0.837 55.743 54.840 0.110 0.000 0.933 93 L CB 0.280 42.404 42.059 0.109 0.000 1.175 93 L HN 0.656 nan 8.230 nan 0.000 0.473 94 T N -1.219 113.396 114.554 0.102 0.000 3.054 94 T HA 0.138 4.488 4.350 0.000 0.000 0.255 94 T C 0.780 175.525 174.700 0.076 0.000 1.035 94 T CA -0.174 61.973 62.100 0.079 0.000 0.941 94 T CB -0.267 68.641 68.868 0.067 0.000 1.026 94 T HN 0.460 nan 8.240 nan 0.000 0.533 95 N N -1.025 117.758 118.700 0.138 0.000 2.476 95 N HA 0.244 4.984 4.740 0.000 0.000 0.287 95 N C 0.564 176.165 175.510 0.151 0.000 1.262 95 N CA -0.647 52.510 53.050 0.178 0.000 0.980 95 N CB 0.018 38.730 38.487 0.374 0.000 1.163 95 N HN -0.064 nan 8.380 nan 0.000 0.592 96 Y N -1.020 119.303 120.300 0.038 0.000 2.128 96 Y HA -0.182 4.368 4.550 0.000 0.000 0.284 96 Y C 2.578 178.562 175.900 0.142 0.000 1.154 96 Y CA 2.408 60.517 58.100 0.015 0.000 1.149 96 Y CB -0.616 37.783 38.460 -0.101 0.000 0.976 96 Y HN 0.726 nan 8.280 nan 0.000 0.505 97 A N -0.112 122.954 122.820 0.410 0.000 1.908 97 A HA -0.195 4.126 4.320 0.000 0.000 0.218 97 A C 2.404 180.182 177.584 0.323 0.000 1.181 97 A CA 1.873 54.141 52.037 0.384 0.000 0.627 97 A CB -1.311 17.922 19.000 0.388 0.000 0.818 97 A HN 0.452 nan 8.150 nan 0.000 0.445 98 A N -0.137 122.832 122.820 0.249 0.000 1.902 98 A HA 0.135 4.455 4.320 0.000 0.000 0.217 98 A C 2.519 180.172 177.584 0.115 0.000 1.181 98 A CA 2.192 54.331 52.037 0.169 0.000 0.623 98 A CB -1.046 18.041 19.000 0.145 0.000 0.818 98 A HN 1.087 nan 8.150 nan 0.000 0.443 99 A N -1.518 121.361 122.820 0.099 0.000 1.902 99 A HA -0.098 4.222 4.320 0.000 0.000 0.217 99 A C 2.148 179.761 177.584 0.048 0.000 1.181 99 A CA 1.729 53.789 52.037 0.038 0.000 0.623 99 A CB -0.820 18.162 19.000 -0.031 0.000 0.818 99 A HN 0.726 nan 8.150 nan 0.000 0.443 100 Y N 0.347 120.671 120.300 0.039 0.000 2.114 100 Y HA -0.284 4.266 4.550 0.000 0.000 0.284 100 Y C 2.614 178.533 175.900 0.032 0.000 1.143 100 Y CA 1.571 59.691 58.100 0.034 0.000 1.135 100 Y CB -0.953 37.547 38.460 0.068 0.000 0.980 100 Y HN 0.375 nan 8.280 nan 0.000 0.499 101 C N -0.341 118.863 119.300 -0.161 0.000 2.440 101 C HA -0.150 4.310 4.460 0.000 0.000 0.278 101 C C 2.619 177.524 174.990 -0.143 0.000 1.295 101 C CA 1.678 60.592 59.018 -0.173 0.000 1.738 101 C CB -1.451 26.305 27.740 0.026 0.000 1.987 101 C HN 0.649 nan 8.230 nan 0.000 0.492 102 T N 0.652 115.163 114.554 -0.072 0.000 2.788 102 T HA -0.072 4.278 4.350 0.000 0.000 0.268 102 T C 1.995 176.645 174.700 -0.084 0.000 1.044 102 T CA 1.789 63.853 62.100 -0.061 0.000 1.139 102 T CB -0.539 68.310 68.868 -0.032 0.000 0.867 102 T HN 0.700 nan 8.240 nan 0.000 0.454 103 G N 1.026 109.769 108.800 -0.096 0.000 2.408 103 G HA2 -0.094 3.866 3.960 0.000 0.000 0.217 103 G HA3 -0.094 3.866 3.960 0.000 0.000 0.217 103 G C 1.460 176.292 174.900 -0.113 0.000 1.150 103 G CA 0.397 45.472 45.100 -0.042 0.000 0.776 103 G HN 0.382 nan 8.290 nan 0.000 0.542 104 L N -0.257 120.817 121.223 -0.248 0.000 2.046 104 L HA 0.004 4.344 4.340 0.000 0.000 0.208 104 L C 2.625 179.410 176.870 -0.142 0.000 1.077 104 L CA 0.832 55.541 54.840 -0.217 0.000 0.747 104 L CB -0.462 41.436 42.059 -0.268 0.000 0.896 104 L HN 0.213 nan 8.230 nan 0.000 0.432 105 L N -0.929 120.207 121.223 -0.144 0.000 2.046 105 L HA -0.197 4.143 4.340 0.000 0.000 0.208 105 L C 2.278 179.106 176.870 -0.070 0.000 1.077 105 L CA 1.597 56.359 54.840 -0.130 0.000 0.747 105 L CB -0.596 41.394 42.059 -0.116 0.000 0.896 105 L HN 0.223 nan 8.230 nan 0.000 0.432 106 L N -0.174 121.020 121.223 -0.048 0.000 2.017 106 L HA -0.080 4.260 4.340 0.000 0.000 0.208 106 L C 2.478 179.359 176.870 0.019 0.000 1.073 106 L CA 2.196 57.030 54.840 -0.010 0.000 0.745 106 L CB -1.235 40.835 42.059 0.019 0.000 0.894 106 L HN 0.242 nan 8.230 nan 0.000 0.432 107 A N -0.633 122.195 122.820 0.013 0.000 1.933 107 A HA -0.215 4.105 4.320 0.000 0.000 0.218 107 A C 2.380 179.966 177.584 0.005 0.000 1.175 107 A CA 1.698 53.736 52.037 0.002 0.000 0.628 107 A CB -0.540 18.433 19.000 -0.045 0.000 0.814 107 A HN 0.446 nan 8.150 nan 0.000 0.444 108 R N -0.384 120.111 120.500 -0.008 0.000 2.091 108 R HA -0.027 4.313 4.340 0.000 0.000 0.238 108 R C 2.362 178.670 176.300 0.013 0.000 1.136 108 R CA 1.744 57.852 56.100 0.013 0.000 0.959 108 R CB -0.387 29.895 30.300 -0.030 0.000 0.856 108 R HN 0.557 nan 8.270 nan 0.000 0.437 109 R N -0.676 119.824 120.500 -0.000 0.000 2.092 109 R HA -0.076 4.264 4.340 0.000 0.000 0.231 109 R C 2.211 178.525 176.300 0.023 0.000 1.119 109 R CA 1.356 57.464 56.100 0.014 0.000 0.970 109 R CB -0.534 29.777 30.300 0.018 0.000 0.864 109 R HN 0.141 nan 8.270 nan 0.000 0.440 110 V N 1.163 121.093 119.914 0.027 0.000 2.358 110 V HA -0.184 3.936 4.120 0.000 0.000 0.246 110 V C 1.942 178.054 176.094 0.030 0.000 1.047 110 V CA 1.586 63.904 62.300 0.030 0.000 1.035 110 V CB -0.118 31.727 31.823 0.036 0.000 0.658 110 V HN 0.244 nan 8.190 nan 0.000 0.452 111 L N -0.358 120.889 121.223 0.039 0.000 1.988 111 L HA -0.057 4.283 4.340 0.000 0.000 0.207 111 L C 1.857 178.745 176.870 0.029 0.000 1.071 111 L CA 1.651 56.521 54.840 0.049 0.000 0.744 111 L CB -0.968 41.151 42.059 0.099 0.000 0.893 111 L HN 0.361 nan 8.230 nan 0.000 0.433 112 T N 1.664 116.227 114.554 0.016 0.000 3.213 112 T HA -0.192 4.158 4.350 0.000 0.000 0.417 112 T C 0.038 174.709 174.700 -0.048 0.000 0.772 112 T CA -0.012 62.072 62.100 -0.026 0.000 2.212 112 T CB -1.443 67.425 68.868 -0.000 0.000 1.631 112 T HN 0.121 nan 8.240 nan 0.000 0.571 113 L N 1.661 122.837 121.223 -0.079 0.000 2.342 113 L HA 0.537 4.877 4.340 0.000 0.000 0.285 113 L C 1.024 177.883 176.870 -0.017 0.000 1.095 113 L CA -0.518 54.297 54.840 -0.042 0.000 0.843 113 L CB 0.253 42.262 42.059 -0.084 0.000 1.201 113 L HN 0.365 nan 8.230 nan 0.000 0.445 114 R N 2.153 122.654 120.500 0.002 0.000 2.255 114 R HA 0.637 4.977 4.340 0.000 0.000 0.326 114 R C 0.930 177.234 176.300 0.007 0.000 0.986 114 R CA 0.091 56.193 56.100 0.004 0.000 0.847 114 R CB 0.880 nan 30.300 nan 0.000 1.111 114 R HN 0.907 nan 8.270 nan 0.000 0.452 115 G N -1.379 107.424 108.800 0.005 0.000 2.307 115 G HA2 0.372 4.332 3.960 0.000 0.000 0.210 115 G HA3 0.372 4.332 3.960 0.000 0.000 0.210 115 G C 0.525 175.429 174.900 0.007 0.000 1.005 115 G CA 0.508 45.613 45.100 0.008 0.000 0.634 115 G HN 2.626 nan 8.290 nan 0.000 0.496 116 L N -1.607 119.620 121.223 0.006 0.000 3.037 116 L HA 0.599 4.939 4.340 0.000 0.000 0.524 116 L C 0.564 177.439 176.870 0.010 0.000 1.002 116 L CA 1.218 56.061 54.840 0.006 0.000 1.123 116 L CB -1.664 nan 42.059 nan 0.000 1.999 116 L HN 2.976 nan 8.230 nan 0.000 1.065 117 D N -0.629 119.778 120.400 0.011 0.000 10.592 117 D HA 0.663 5.303 4.640 0.000 0.000 0.307 117 D C 0.058 176.364 176.300 0.011 0.000 3.076 117 D CA 1.797 55.805 54.000 0.013 0.000 2.795 117 D CB -1.638 nan 40.800 nan 0.000 1.183 117 D HN 3.413 nan 8.370 nan 0.000 0.916 118 Q N -0.350 119.460 119.800 0.017 0.000 2.433 118 Q HA 0.888 5.228 4.340 0.000 0.000 0.428 118 Q C -0.592 175.433 176.000 0.041 0.000 0.530 118 Q CA 0.909 56.724 55.803 0.020 0.000 0.985 118 Q CB -0.018 nan 28.738 nan 0.000 1.040 118 Q HN 2.352 nan 8.270 nan 0.000 0.346 119 E N -1.251 118.991 120.200 0.071 0.000 7.332 119 E HA -0.065 4.285 4.350 0.000 0.000 0.192 119 E C -1.838 174.886 176.600 0.208 0.000 0.927 119 E CA 0.480 56.942 56.400 0.105 0.000 1.657 119 E CB -1.919 27.817 29.700 0.060 0.000 0.901 119 E HN 0.962 nan 8.360 nan 0.000 0.276 120 Y N 1.036 121.336 120.300 -0.001 0.000 2.810 120 Y HA 0.213 4.763 4.550 0.000 0.000 0.244 120 Y C -0.483 175.417 175.900 0.000 0.000 1.092 120 Y CA 0.019 58.118 58.100 -0.001 0.000 1.130 120 Y CB 0.734 39.194 38.460 0.001 0.000 1.219 120 Y HN 0.216 nan 8.280 nan 0.000 0.616 121 E N -0.943 119.254 120.200 -0.005 0.000 2.367 121 E HA 0.532 4.882 4.350 0.000 0.000 0.273 121 E C 0.559 177.132 176.600 -0.046 0.000 0.903 121 E CA -0.143 56.239 56.400 -0.030 0.000 0.764 121 E CB 1.829 31.539 29.700 0.016 0.000 1.252 121 E HN 0.227 nan 8.360 nan 0.000 0.446 122 G N 2.285 111.055 108.800 -0.051 0.000 2.203 122 G HA2 -0.322 3.638 3.960 0.000 0.000 0.263 122 G HA3 -0.322 3.638 3.960 0.000 0.000 0.263 122 G C 0.147 175.013 174.900 -0.056 0.000 1.012 122 G CA 0.947 46.020 45.100 -0.044 0.000 0.749 122 G HN 0.555 nan 8.290 nan 0.000 0.512 123 N N -1.183 117.461 118.700 -0.093 0.000 3.466 123 N HA 0.233 4.973 4.740 0.000 0.000 0.217 123 N C -0.699 174.682 175.510 -0.216 0.000 1.265 123 N CA -0.361 52.603 53.050 -0.144 0.000 0.887 123 N CB 0.922 39.347 38.487 -0.103 0.000 1.626 123 N HN 0.131 nan 8.380 nan 0.000 0.700 124 V N 2.426 122.116 119.914 -0.374 0.000 2.567 124 V HA 0.244 4.364 4.120 0.000 0.000 0.289 124 V C 0.536 175.974 176.094 -1.093 0.000 1.049 124 V CA -0.707 61.227 62.300 -0.609 0.000 0.969 124 V CB 1.311 32.872 31.823 -0.436 0.000 0.995 124 V HN 0.602 nan 8.190 nan 0.000 0.471 125 E N 3.071 122.808 120.200 -0.772 0.000 2.529 125 E HA 0.308 4.658 4.350 0.000 0.000 0.259 125 E C 0.013 176.504 176.600 -0.182 0.000 0.966 125 E CA -0.198 56.029 56.400 -0.287 0.000 0.937 125 E CB 0.549 30.212 29.700 -0.061 0.000 0.923 125 E HN 0.776 nan 8.360 nan 0.000 0.468 126 A N 4.188 126.938 122.820 -0.118 0.000 2.354 126 A HA 0.165 4.485 4.320 0.000 0.000 0.281 126 A C 0.494 178.072 177.584 -0.011 0.000 1.174 126 A CA -0.404 51.602 52.037 -0.052 0.000 0.828 126 A CB 0.884 19.867 19.000 -0.029 0.000 1.099 126 A HN 0.714 nan 8.150 nan 0.000 0.516 127 T N 1.765 116.326 114.554 0.010 0.000 2.663 127 T HA 0.308 4.658 4.350 0.000 0.000 0.325 127 T C 1.129 175.878 174.700 0.081 0.000 1.059 127 T CA 0.744 62.867 62.100 0.037 0.000 1.039 127 T CB 0.186 69.076 68.868 0.036 0.000 0.996 127 T HN 1.020 nan 8.240 nan 0.000 0.539 128 G N 2.202 111.061 108.800 0.098 0.000 2.741 128 G HA2 0.444 4.404 3.960 0.000 0.000 0.301 128 G HA3 0.444 4.404 3.960 0.000 0.000 0.301 128 G C -0.390 174.622 174.900 0.186 0.000 0.834 128 G CA -0.313 44.885 45.100 0.164 0.000 1.683 128 G HN 0.775 nan 8.290 nan 0.000 0.506 129 E N 1.129 121.451 120.200 0.204 0.000 2.343 129 E HA 0.405 4.755 4.350 0.000 0.000 0.278 129 E C -0.415 176.330 176.600 0.242 0.000 0.910 129 E CA -0.937 55.575 56.400 0.187 0.000 0.757 129 E CB 1.485 31.266 29.700 0.134 0.000 1.218 129 E HN 0.150 nan 8.360 nan 0.000 0.435 130 D N 1.000 121.589 120.400 0.316 0.000 2.911 130 D HA -0.297 4.343 4.640 0.000 0.000 0.227 130 D C -0.953 175.400 176.300 0.089 0.000 1.164 130 D CA 1.804 56.006 54.000 0.337 0.000 0.782 130 D CB -1.268 39.705 40.800 0.288 0.000 1.094 130 D HN 0.709 nan 8.370 nan 0.000 0.425 131 Y N -2.404 117.787 120.300 -0.182 0.000 2.511 131 Y HA -0.341 4.209 4.550 0.000 0.000 0.022 131 Y C -0.179 175.055 175.900 -1.110 0.000 1.706 131 Y CA 1.473 59.357 58.100 -0.360 0.000 1.416 131 Y CB -0.776 37.600 38.460 -0.141 0.000 2.062 131 Y HN 0.210 nan 8.280 nan 0.000 0.255 132 Y N 2.086 121.041 120.300 -2.243 0.000 2.957 132 Y HA 0.366 4.916 4.550 0.000 0.000 0.243 132 Y C -0.650 174.563 175.900 -1.145 0.000 1.075 132 Y CA 0.371 57.434 58.100 -1.728 0.000 1.331 132 Y CB 0.520 38.374 38.460 -1.010 0.000 1.401 132 Y HN 0.762 nan 8.280 nan 0.000 0.475 133 V N 1.886 121.315 119.914 -0.808 0.000 2.871 133 V HA 0.297 4.417 4.120 0.000 0.000 0.283 133 V C -1.785 174.131 176.094 -0.296 0.000 1.422 133 V CA -0.702 61.386 62.300 -0.353 0.000 0.943 133 V CB 1.728 33.493 31.823 -0.096 0.000 1.125 133 V HN 0.229 nan 8.190 nan 0.000 0.440 134 E N 7.365 127.506 120.200 -0.097 0.000 2.757 134 E HA 0.177 4.527 4.350 0.000 0.000 0.238 134 E C -2.324 174.235 176.600 -0.070 0.000 1.057 134 E CA -0.339 56.039 56.400 -0.035 0.000 0.952 134 E CB 0.188 29.706 29.700 -0.302 0.000 0.934 134 E HN 0.555 nan 8.360 nan 0.000 0.518 135 P HA 0.369 nan 4.420 nan 0.000 0.293 135 P C -1.045 176.244 177.300 -0.018 0.000 1.313 135 P CA -0.436 62.632 63.100 -0.053 0.000 0.787 135 P CB 1.891 33.544 31.700 -0.077 0.000 0.910 136 A N 2.934 125.751 122.820 -0.005 0.000 3.423 136 A HA 0.793 5.113 4.320 0.000 0.000 0.226 136 A C -1.230 176.354 177.584 -0.001 0.000 1.055 136 A CA -0.443 51.599 52.037 0.009 0.000 0.786 136 A CB 0.633 19.662 19.000 0.047 0.000 1.400 136 A HN 0.486 nan 8.150 nan 0.000 0.673 137 D N -2.266 118.137 120.400 0.004 0.000 2.621 137 D HA 0.509 5.149 4.640 0.000 0.000 0.274 137 D C -0.184 176.119 176.300 0.006 0.000 1.215 137 D CA 0.609 54.608 54.000 -0.001 0.000 0.810 137 D CB 0.324 41.118 40.800 -0.010 0.000 1.248 137 D HN 0.748 nan 8.370 nan 0.000 0.517 138 E N -1.132 119.078 120.200 0.016 0.000 2.534 138 E HA 0.313 4.663 4.350 0.000 0.000 0.179 138 E C 1.368 178.001 176.600 0.054 0.000 0.916 138 E CA 0.439 56.861 56.400 0.037 0.000 1.354 138 E CB -0.470 nan 29.700 nan 0.000 1.321 138 E HN 0.375 nan 8.360 nan 0.000 0.663 139 R N -0.392 120.125 120.500 0.029 0.000 2.365 139 R HA 0.601 4.941 4.340 0.000 0.000 0.223 139 R C 2.115 178.414 176.300 -0.002 0.000 0.899 139 R CA 1.489 57.598 56.100 0.015 0.000 1.059 139 R CB -0.279 nan 30.300 nan 0.000 1.086 139 R HN 0.813 nan 8.270 nan 0.000 0.522 140 R N -0.177 120.324 120.500 0.002 0.000 2.566 140 R HA 0.541 4.881 4.340 0.000 0.000 0.388 140 R C -0.531 175.759 176.300 -0.017 0.000 0.989 140 R CA 0.410 56.502 56.100 -0.013 0.000 1.164 140 R CB -1.091 nan 30.300 nan 0.000 1.459 140 R HN 0.770 nan 8.270 nan 0.000 0.553 141 P HA 0.372 nan 4.420 nan 0.000 0.265 141 P C -0.132 177.167 177.300 -0.002 0.000 1.132 141 P CA 1.309 64.411 63.100 0.003 0.000 0.752 141 P CB -0.862 nan 31.700 nan 0.000 0.728 142 F N 1.587 121.538 119.950 0.002 0.000 2.664 142 F HA 0.831 5.359 4.527 0.000 0.000 0.317 142 F C 1.098 176.891 175.800 -0.012 0.000 1.108 142 F CA -0.358 57.639 58.000 -0.006 0.000 0.957 142 F CB 1.249 nan 39.000 nan 0.000 1.365 142 F HN 1.131 nan 8.300 nan 0.000 0.475 143 R N -0.170 120.316 120.500 -0.024 0.000 3.264 143 R HA 0.248 4.588 4.340 0.000 0.000 0.251 143 R C -0.634 175.656 176.300 -0.017 0.000 0.971 143 R CA 1.078 57.152 56.100 -0.042 0.000 0.658 143 R CB -2.232 28.013 30.300 -0.092 0.000 1.095 143 R HN 2.796 nan 8.270 nan 0.000 0.443 144 A N 0.526 123.351 122.820 0.009 0.000 2.015 144 A HA 0.425 4.745 4.320 0.000 0.000 0.261 144 A C -1.440 176.179 177.584 0.058 0.000 0.944 144 A CA -0.406 51.665 52.037 0.057 0.000 0.744 144 A CB 0.853 19.878 19.000 0.043 0.000 0.796 144 A HN 0.664 nan 8.150 nan 0.000 0.335 145 L N 3.488 124.777 121.223 0.109 0.000 2.401 145 L HA 0.823 5.163 4.340 0.000 0.000 0.266 145 L C -1.035 175.946 176.870 0.186 0.000 0.991 145 L CA -0.888 54.019 54.840 0.113 0.000 0.818 145 L CB 1.722 43.830 42.059 0.082 0.000 1.321 145 L HN 1.134 nan 8.230 nan 0.000 0.413 146 L N 4.233 125.576 121.223 0.201 0.000 2.500 146 L HA 0.197 4.537 4.340 0.000 0.000 0.272 146 L C -0.292 176.658 176.870 0.133 0.000 1.149 146 L CA 0.561 55.553 54.840 0.254 0.000 0.897 146 L CB -0.010 42.172 42.059 0.206 0.000 1.178 146 L HN 0.591 nan 8.230 nan 0.000 0.473 147 D N 3.989 124.438 120.400 0.082 0.000 2.456 147 D HA 0.042 4.683 4.640 0.000 0.000 0.219 147 D C 0.798 177.074 176.300 -0.040 0.000 1.126 147 D CA -0.048 53.959 54.000 0.012 0.000 0.890 147 D CB 1.250 42.048 40.800 -0.002 0.000 1.025 147 D HN 0.414 nan 8.370 nan 0.000 0.511 148 V N 3.958 123.846 119.914 -0.044 0.000 2.809 148 V HA 0.116 4.236 4.120 0.000 0.000 0.256 148 V C 1.607 177.646 176.094 -0.091 0.000 1.080 148 V CA 1.855 64.101 62.300 -0.090 0.000 1.102 148 V CB -0.831 30.930 31.823 -0.103 0.000 0.705 148 V HN 0.919 nan 8.190 nan 0.000 0.475 149 G N -0.063 108.690 108.800 -0.077 0.000 2.779 149 G HA2 -0.334 3.626 3.960 0.000 0.000 0.284 149 G HA3 -0.334 3.626 3.960 0.000 0.000 0.284 149 G C 0.532 175.373 174.900 -0.097 0.000 1.326 149 G CA 0.442 45.480 45.100 -0.103 0.000 0.983 149 G HN 0.429 nan 8.290 nan 0.000 0.555 150 L N 1.121 122.277 121.223 -0.111 0.000 2.590 150 L HA 0.435 4.775 4.340 0.000 0.000 0.227 150 L C 0.932 177.791 176.870 -0.018 0.000 1.099 150 L CA -0.173 54.626 54.840 -0.069 0.000 0.872 150 L CB 0.178 42.190 42.059 -0.078 0.000 1.088 150 L HN 0.346 nan 8.230 nan 0.000 0.479 151 I N 0.189 120.738 120.570 -0.035 0.000 2.575 151 I HA 0.075 4.245 4.170 0.000 0.000 0.285 151 I C 0.640 176.725 176.117 -0.052 0.000 1.085 151 I CA -0.014 61.270 61.300 -0.027 0.000 1.403 151 I CB 0.522 38.497 38.000 -0.041 0.000 1.409 151 I HN 0.041 nan 8.210 nan 0.000 0.557 152 R N 2.350 122.824 120.500 -0.043 0.000 2.531 152 R HA 0.234 4.574 4.340 0.000 0.000 0.273 152 R C 0.089 176.390 176.300 0.001 0.000 1.070 152 R CA -0.609 55.483 56.100 -0.013 0.000 1.112 152 R CB 0.568 30.871 30.300 0.005 0.000 1.049 152 R HN 0.523 nan 8.270 nan 0.000 0.508 153 T N 1.761 116.363 114.554 0.079 0.000 2.848 153 T HA 0.061 4.411 4.350 0.000 0.000 0.283 153 T C -0.586 174.224 174.700 0.185 0.000 0.919 153 T CA 0.249 62.493 62.100 0.240 0.000 1.071 153 T CB -0.239 68.838 68.868 0.348 0.000 0.912 153 T HN 0.414 nan 8.240 nan 0.000 0.570 154 T N 4.708 119.391 114.554 0.214 0.000 2.815 154 T HA 0.294 4.644 4.350 0.000 0.000 0.289 154 T C 0.148 174.951 174.700 0.172 0.000 1.000 154 T CA -0.460 61.721 62.100 0.135 0.000 0.958 154 T CB 1.374 70.291 68.868 0.081 0.000 0.944 154 T HN 0.610 nan 8.240 nan 0.000 0.442 155 T N 2.635 117.199 114.554 0.016 0.000 2.934 155 T HA 0.383 4.733 4.350 0.000 0.000 0.306 155 T C 1.177 175.776 174.700 -0.168 0.000 1.042 155 T CA 1.347 63.326 62.100 -0.202 0.000 1.145 155 T CB -0.244 68.312 68.868 -0.521 0.000 0.982 155 T HN 1.119 nan 8.240 nan 0.000 0.544 156 G N 4.325 112.996 108.800 -0.216 0.000 2.392 156 G HA2 -0.205 3.755 3.960 0.000 0.000 0.290 156 G HA3 -0.205 3.755 3.960 0.000 0.000 0.290 156 G C -0.204 174.731 174.900 0.060 0.000 1.032 156 G CA 0.198 45.242 45.100 -0.094 0.000 1.269 156 G HN 0.999 nan 8.290 nan 0.000 0.511 157 N N -0.657 118.203 118.700 0.267 0.000 2.610 157 N HA 0.340 5.080 4.740 0.000 0.000 0.264 157 N C 1.249 176.830 175.510 0.119 0.000 1.348 157 N CA -0.820 52.357 53.050 0.212 0.000 0.819 157 N CB 1.182 39.785 38.487 0.193 0.000 1.521 157 N HN 0.171 nan 8.380 nan 0.000 0.497 158 R N 0.662 120.953 120.500 -0.348 0.000 2.159 158 R HA -0.095 4.246 4.340 0.000 0.000 0.237 158 R C 1.789 177.902 176.300 -0.311 0.000 1.131 158 R CA 2.185 57.907 56.100 -0.630 0.000 0.982 158 R CB -0.290 29.412 30.300 -0.997 0.000 0.868 158 R HN 0.511 nan 8.270 nan 0.000 0.453 159 V N -1.796 117.935 119.914 -0.305 0.000 2.392 159 V HA -0.213 3.908 4.120 0.000 0.000 0.249 159 V C 1.827 177.684 176.094 -0.396 0.000 1.059 159 V CA 1.581 63.664 62.300 -0.362 0.000 1.051 159 V CB -0.973 30.558 31.823 -0.487 0.000 0.658 159 V HN 0.097 nan 8.190 nan 0.000 0.455 160 F N 2.582 122.447 119.950 -0.141 0.000 2.186 160 F HA 0.195 4.722 4.527 0.000 0.000 0.299 160 F C 2.724 178.396 175.800 -0.214 0.000 1.090 160 F CA 1.386 59.230 58.000 -0.260 0.000 1.307 160 F CB -1.426 37.372 39.000 -0.337 0.000 1.019 160 F HN 0.254 nan 8.300 nan 0.000 0.489 161 G N -0.165 108.673 108.800 0.065 0.000 2.469 161 G HA2 -0.243 3.718 3.960 0.000 0.000 0.220 161 G HA3 -0.243 3.718 3.960 0.000 0.000 0.220 161 G C 1.910 176.887 174.900 0.127 0.000 1.136 161 G CA 0.960 46.133 45.100 0.122 0.000 0.759 161 G HN 0.463 nan 8.290 nan 0.000 0.562 162 A N 0.540 123.378 122.820 0.031 0.000 1.902 162 A HA 0.074 4.394 4.320 0.000 0.000 0.217 162 A C 2.377 180.000 177.584 0.064 0.000 1.181 162 A CA 1.512 53.577 52.037 0.047 0.000 0.623 162 A CB -0.412 18.600 19.000 0.020 0.000 0.818 162 A HN 0.511 nan 8.150 nan 0.000 0.443 163 L N -0.925 120.298 121.223 0.001 0.000 2.046 163 L HA -0.179 4.162 4.340 0.000 0.000 0.208 163 L C 2.228 178.989 176.870 -0.181 0.000 1.077 163 L CA 1.809 56.576 54.840 -0.122 0.000 0.747 163 L CB -0.230 41.757 42.059 -0.120 0.000 0.896 163 L HN 0.157 nan 8.230 nan 0.000 0.432 164 K N 0.165 120.485 120.400 -0.134 0.000 2.057 164 K HA -0.023 4.297 4.320 0.000 0.000 0.206 164 K C 2.040 178.624 176.600 -0.028 0.000 1.050 164 K CA 1.284 57.489 56.287 -0.138 0.000 0.935 164 K CB -0.903 31.503 32.500 -0.158 0.000 0.715 164 K HN 0.527 nan 8.250 nan 0.000 0.439 165 G N 1.229 110.001 108.800 -0.047 0.000 2.448 165 G HA2 -0.199 3.761 3.960 0.000 0.000 0.219 165 G HA3 -0.199 3.761 3.960 0.000 0.000 0.219 165 G C 1.673 176.425 174.900 -0.246 0.000 1.127 165 G CA 1.028 45.895 45.100 -0.387 0.000 0.766 165 G HN 0.352 nan 8.290 nan 0.000 0.552 166 A N 0.486 123.174 122.820 -0.219 0.000 1.902 166 A HA 0.121 4.441 4.320 0.000 0.000 0.217 166 A C 2.400 179.861 177.584 -0.205 0.000 1.181 166 A CA 1.146 53.016 52.037 -0.278 0.000 0.623 166 A CB -0.364 18.216 19.000 -0.700 0.000 0.818 166 A HN 0.354 nan 8.150 nan 0.000 0.443 167 L N -0.419 120.701 121.223 -0.172 0.000 2.027 167 L HA -0.129 4.211 4.340 0.000 0.000 0.206 167 L C 1.170 178.004 176.870 -0.061 0.000 1.074 167 L CA 1.306 56.083 54.840 -0.105 0.000 0.745 167 L CB -0.376 41.621 42.059 -0.103 0.000 0.898 167 L HN 0.321 nan 8.230 nan 0.000 0.433 168 D N -0.368 120.004 120.400 -0.046 0.000 2.332 168 D HA -0.005 4.636 4.640 0.000 0.000 0.244 168 D C 1.411 177.692 176.300 -0.032 0.000 1.136 168 D CA 0.714 54.717 54.000 0.004 0.000 0.884 168 D CB 0.403 41.258 40.800 0.091 0.000 0.906 168 D HN 0.404 nan 8.370 nan 0.000 0.520 169 G N -0.829 107.931 108.800 -0.067 0.000 2.945 169 G HA2 0.323 4.283 3.960 0.000 0.000 0.225 169 G HA3 0.323 4.283 3.960 0.000 0.000 0.225 169 G C 1.199 176.075 174.900 -0.039 0.000 1.046 169 G CA 0.305 45.366 45.100 -0.066 0.000 0.842 169 G HN 0.330 nan 8.290 nan 0.000 0.543 170 G N -0.041 108.731 108.800 -0.047 0.000 2.213 170 G HA2 -0.236 3.724 3.960 0.000 0.000 0.226 170 G HA3 -0.236 3.724 3.960 0.000 0.000 0.226 170 G C 0.462 175.344 174.900 -0.029 0.000 0.992 170 G CA 0.032 45.110 45.100 -0.036 0.000 0.632 170 G HN 0.433 nan 8.290 nan 0.000 0.511 171 L N 1.316 122.512 121.223 -0.045 0.000 2.485 171 L HA 0.395 4.735 4.340 0.000 0.000 0.275 171 L C 0.101 176.933 176.870 -0.063 0.000 1.207 171 L CA 0.145 54.947 54.840 -0.064 0.000 0.855 171 L CB 0.637 42.622 42.059 -0.123 0.000 1.114 171 L HN 0.246 nan 8.230 nan 0.000 0.485 172 D N 4.029 124.406 120.400 -0.038 0.000 2.391 172 D HA 0.539 5.179 4.640 0.000 0.000 0.245 172 D C -0.841 175.459 176.300 -0.000 0.000 1.069 172 D CA -0.248 53.753 54.000 0.002 0.000 0.831 172 D CB 1.142 41.964 40.800 0.037 0.000 1.204 172 D HN 0.199 nan 8.370 nan 0.000 0.503 173 I N 3.873 124.463 120.570 0.033 0.000 2.545 173 I HA 0.322 4.492 4.170 0.000 0.000 0.292 173 I C -2.155 174.059 176.117 0.163 0.000 1.040 173 I CA -2.510 58.804 61.300 0.024 0.000 1.068 173 I CB 2.419 40.364 38.000 -0.092 0.000 1.251 173 I HN 0.177 nan 8.210 nan 0.000 0.424 174 P HA 0.013 nan 4.420 nan 0.000 0.266 174 P C -1.226 176.144 177.300 0.117 0.000 1.186 174 P CA 0.704 63.814 63.100 0.016 0.000 0.767 174 P CB 0.233 31.933 31.700 0.000 0.000 0.820 175 H N -1.107 118.034 119.070 0.118 0.000 3.068 175 H HA 0.642 5.198 4.556 0.000 0.000 0.342 175 H C -1.551 173.723 175.328 -0.090 0.000 1.284 175 H CA -0.956 55.157 56.048 0.109 0.000 1.181 175 H CB 1.047 31.010 29.762 0.335 0.000 1.898 175 H HN 0.385 nan 8.280 nan 0.000 0.540 176 S N 0.553 116.091 115.700 -0.271 0.000 2.541 176 S HA 0.198 4.668 4.470 0.000 0.000 0.271 176 S C -0.854 173.329 174.600 -0.694 0.000 1.133 176 S CA -0.636 57.388 58.200 -0.295 0.000 0.876 176 S CB 2.345 65.431 63.200 -0.190 0.000 1.105 176 S HN 0.637 nan 8.310 nan 0.000 0.470 177 D N 1.279 121.440 120.400 -0.398 0.000 2.358 177 D HA 0.213 4.853 4.640 0.000 0.000 0.224 177 D C 1.046 177.200 176.300 -0.244 0.000 1.123 177 D CA 0.197 54.004 54.000 -0.323 0.000 0.833 177 D CB 0.240 41.057 40.800 0.030 0.000 0.946 177 D HN 0.727 nan 8.370 nan 0.000 0.505 178 K N -1.026 119.205 120.400 -0.282 0.000 2.358 178 K HA 0.272 4.592 4.320 0.000 0.000 0.200 178 K C 1.307 177.840 176.600 -0.111 0.000 1.030 178 K CA -0.193 56.018 56.287 -0.128 0.000 1.097 178 K CB 0.841 33.291 32.500 -0.084 0.000 0.862 178 K HN -0.151 nan 8.250 nan 0.000 0.534 179 R N 0.046 120.425 120.500 -0.200 0.000 2.476 179 R HA 0.244 4.584 4.340 0.000 0.000 0.276 179 R C -0.464 175.607 176.300 -0.382 0.000 0.941 179 R CA -0.405 55.536 56.100 -0.265 0.000 1.088 179 R CB 0.366 30.547 30.300 -0.197 0.000 1.216 179 R HN 0.011 nan 8.270 nan 0.000 0.533 180 F N 1.505 121.137 119.950 -0.531 0.000 2.444 180 F HA 0.232 4.759 4.527 0.000 0.000 0.331 180 F C 1.105 176.654 175.800 -0.419 0.000 1.167 180 F CA -1.716 55.864 58.000 -0.700 0.000 1.262 180 F CB 0.492 39.309 39.000 -0.305 0.000 1.196 180 F HN -0.063 nan 8.300 nan 0.000 0.583 181 A N 2.647 125.314 122.820 -0.256 0.000 2.906 181 A HA 0.476 4.796 4.320 0.000 0.000 0.289 181 A C 0.783 178.341 177.584 -0.043 0.000 1.675 181 A CA 0.112 52.110 52.037 -0.064 0.000 1.372 181 A CB -1.327 17.718 19.000 0.076 0.000 1.091 181 A HN 0.850 nan 8.150 nan 0.000 0.579 182 G N 0.300 109.128 108.800 0.047 0.000 2.732 182 G HA2 0.246 4.206 3.960 0.000 0.000 0.244 182 G HA3 0.246 4.206 3.960 0.000 0.000 0.244 182 G C 0.717 175.702 174.900 0.142 0.000 1.226 182 G CA -0.052 45.151 45.100 0.172 0.000 0.860 182 G HN 0.688 nan 8.290 nan 0.000 0.583 183 F N 0.157 120.192 119.950 0.143 0.000 2.573 183 F HA -0.382 4.145 4.527 0.000 0.000 0.294 183 F C 2.743 178.464 175.800 -0.131 0.000 1.256 183 F CA 2.302 60.350 58.000 0.079 0.000 1.384 183 F CB -0.019 38.985 39.000 0.007 0.000 0.838 183 F HN 0.490 nan 8.300 nan 0.000 0.584 184 K N 0.293 120.471 120.400 -0.371 0.000 2.442 184 K HA -0.234 4.086 4.320 0.000 0.000 0.200 184 K C 1.710 178.163 176.600 -0.246 0.000 1.045 184 K CA 1.388 57.458 56.287 -0.362 0.000 0.937 184 K CB -0.159 32.104 32.500 -0.395 0.000 0.757 184 K HN 0.316 nan 8.250 nan 0.000 0.474 185 K N 0.075 120.355 120.400 -0.200 0.000 2.366 185 K HA -0.068 4.252 4.320 0.000 0.000 0.198 185 K C 0.851 177.265 176.600 -0.310 0.000 1.044 185 K CA 0.912 57.051 56.287 -0.247 0.000 0.973 185 K CB 0.338 32.698 32.500 -0.234 0.000 0.767 185 K HN 0.220 nan 8.250 nan 0.000 0.475 186 D N 0.148 120.395 120.400 -0.255 0.000 2.202 186 D HA -0.101 4.539 4.640 0.000 0.000 0.214 186 D C -0.143 175.961 176.300 -0.326 0.000 0.967 186 D CA 0.664 54.496 54.000 -0.280 0.000 0.871 186 D CB 0.336 40.743 40.800 -0.655 0.000 1.020 186 D HN 0.121 nan 8.370 nan 0.000 0.474 187 E N 0.675 120.657 120.200 -0.364 0.000 2.371 187 E HA -0.123 4.227 4.350 0.000 0.000 0.259 187 E C -0.721 175.708 176.600 -0.285 0.000 1.156 187 E CA -0.140 55.990 56.400 -0.450 0.000 0.783 187 E CB -1.026 28.243 29.700 -0.720 0.000 1.213 187 E HN 0.124 nan 8.360 nan 0.000 0.428 188 K N -0.586 119.763 120.400 -0.084 0.000 2.529 188 K HA -0.286 4.034 4.320 0.000 0.000 0.233 188 K C 0.291 176.695 176.600 -0.327 0.000 1.460 188 K CA 1.900 58.125 56.287 -0.102 0.000 0.862 188 K CB -0.328 32.144 32.500 -0.047 0.000 0.776 188 K HN 0.561 nan 8.250 nan 0.000 0.967 189 Q N -0.488 118.791 119.800 -0.867 0.000 2.615 189 Q HA 0.845 5.186 4.340 0.000 0.000 0.298 189 Q C -1.708 173.201 176.000 -1.818 0.000 1.023 189 Q CA -0.922 54.220 55.803 -1.102 0.000 0.768 189 Q CB 1.830 30.080 28.738 -0.814 0.000 1.500 189 Q HN 0.430 nan 8.270 nan 0.000 0.441 190 L N 0.720 121.213 121.223 -1.216 0.000 3.028 190 L HA 0.370 4.710 4.340 0.000 0.000 0.244 190 L C -1.992 174.208 176.870 -1.118 0.000 0.986 190 L CA -0.478 53.844 54.840 -0.864 0.000 1.031 190 L CB 2.300 44.035 42.059 -0.540 0.000 1.502 190 L HN 0.892 nan 8.230 nan 0.000 0.414 191 D N -0.177 119.781 120.400 -0.736 0.000 2.808 191 D HA 0.659 5.299 4.640 0.000 0.000 0.294 191 D C -1.852 174.418 176.300 -0.050 0.000 1.278 191 D CA 0.089 53.914 54.000 -0.291 0.000 0.756 191 D CB 2.121 42.816 40.800 -0.175 0.000 1.271 191 D HN 0.551 nan 8.370 nan 0.000 0.425 192 S N 0.548 116.279 115.700 0.052 0.000 2.625 192 S HA 0.684 5.154 4.470 0.000 0.000 0.271 192 S C -1.251 173.403 174.600 0.089 0.000 1.161 192 S CA 0.455 58.706 58.200 0.084 0.000 0.820 192 S CB 1.043 64.303 63.200 0.100 0.000 1.137 192 S HN 0.773 nan 8.310 nan 0.000 0.470 193 D N -0.108 120.337 120.400 0.075 0.000 3.841 193 D HA -0.202 4.438 4.640 0.000 0.000 0.276 193 D C 0.655 176.981 176.300 0.042 0.000 2.088 193 D CA 1.275 55.312 54.000 0.062 0.000 1.152 193 D CB -0.690 40.154 40.800 0.073 0.000 0.944 193 D HN 0.520 nan 8.370 nan 0.000 1.144 194 I N -0.053 120.520 120.570 0.004 0.000 2.617 194 I HA -0.076 4.094 4.170 0.000 0.000 0.256 194 I C 0.873 176.852 176.117 -0.230 0.000 1.167 194 I CA 0.633 61.880 61.300 -0.088 0.000 1.469 194 I CB -0.032 37.904 38.000 -0.106 0.000 1.098 194 I HN 0.265 nan 8.210 nan 0.000 0.436 195 H N 2.524 121.611 119.070 0.029 0.000 2.607 195 H HA 0.329 4.885 4.556 0.000 0.000 0.367 195 H C -0.138 175.219 175.328 0.048 0.000 1.181 195 H CA 0.040 56.108 56.048 0.035 0.000 1.402 195 H CB 0.732 30.510 29.762 0.027 0.000 1.474 195 H HN 0.322 nan 8.280 nan 0.000 0.596 196 R N 0.210 120.813 120.500 0.172 0.000 2.817 196 R HA 0.384 4.724 4.340 0.000 0.000 0.268 196 R C -1.071 175.316 176.300 0.145 0.000 1.027 196 R CA -1.199 54.979 56.100 0.130 0.000 0.928 196 R CB 1.624 31.973 30.300 0.081 0.000 1.228 196 R HN 0.321 nan 8.270 nan 0.000 0.469 197 K N 0.985 121.476 120.400 0.152 0.000 6.865 197 K HA -0.244 4.076 4.320 0.000 0.000 0.761 197 K C -1.009 175.675 176.600 0.141 0.000 2.274 197 K CA 0.823 57.210 56.287 0.165 0.000 1.700 197 K CB -0.954 31.616 32.500 0.117 0.000 1.937 197 K HN 0.858 nan 8.250 nan 0.000 0.307 198 Y N -0.134 120.133 120.300 -0.055 0.000 3.305 198 Y HA -0.277 4.273 4.550 0.000 0.000 0.209 198 Y C 0.197 176.043 175.900 -0.089 0.000 1.354 198 Y CA 1.635 59.682 58.100 -0.088 0.000 1.392 198 Y CB -1.147 37.279 38.460 -0.056 0.000 1.446 198 Y HN 0.781 nan 8.280 nan 0.000 0.553 199 I N -3.955 116.652 120.570 0.061 0.000 1.699 199 I HA 0.273 4.443 4.170 0.000 0.000 0.315 199 I C -1.197 174.929 176.117 0.013 0.000 3.058 199 I CA -1.146 60.144 61.300 -0.017 0.000 1.041 199 I CB -0.307 37.665 38.000 -0.046 0.000 2.452 199 I HN -0.009 nan 8.210 nan 0.000 0.682 200 Y N 4.018 124.201 120.300 -0.194 0.000 3.567 200 Y HA 0.480 5.030 4.550 0.000 0.000 0.197 200 Y C 0.550 176.371 175.900 -0.131 0.000 0.642 200 Y CA -0.027 57.941 58.100 -0.220 0.000 1.147 200 Y CB 0.944 39.123 38.460 -0.469 0.000 1.246 200 Y HN 1.044 nan 8.280 nan 0.000 0.668 201 G N -0.497 108.303 108.800 0.001 0.000 4.331 201 G HA2 0.481 4.441 3.960 0.000 0.000 0.299 201 G HA3 0.481 4.441 3.960 0.000 0.000 0.299 201 G C 0.922 175.636 174.900 -0.311 0.000 1.158 201 G CA 0.094 45.114 45.100 -0.134 0.000 0.916 201 G HN 0.936 nan 8.290 nan 0.000 0.553 202 G N 0.208 108.774 108.800 -0.390 0.000 2.559 202 G HA2 -0.178 3.782 3.960 0.000 0.000 0.202 202 G HA3 -0.178 3.782 3.960 0.000 0.000 0.202 202 G C 0.786 175.601 174.900 -0.143 0.000 0.992 202 G CA 0.270 45.244 45.100 -0.209 0.000 0.764 202 G HN 0.592 nan 8.290 nan 0.000 0.525 203 H N 0.577 119.537 119.070 -0.184 0.000 4.017 203 H HA 0.139 4.695 4.556 0.000 0.000 0.302 203 H C 2.318 177.590 175.328 -0.093 0.000 0.962 203 H CA 1.019 56.887 56.048 -0.299 0.000 0.955 203 H CB -1.186 28.358 29.762 -0.364 0.000 1.891 203 H HN 0.352 nan 8.280 nan 0.000 1.220 204 V N 1.285 121.181 119.914 -0.030 0.000 2.402 204 V HA -0.442 3.678 4.120 0.000 0.000 0.257 204 V C 2.936 179.056 176.094 0.044 0.000 1.182 204 V CA 2.899 65.222 62.300 0.039 0.000 1.102 204 V CB -1.662 30.122 31.823 -0.066 0.000 0.903 204 V HN 0.888 nan 8.190 nan 0.000 0.458 205 A N -1.268 121.527 122.820 -0.041 0.000 1.902 205 A HA -0.264 4.056 4.320 0.000 0.000 0.217 205 A C 2.018 179.602 177.584 0.001 0.000 1.181 205 A CA 2.169 54.206 52.037 -0.000 0.000 0.623 205 A CB -0.495 18.498 19.000 -0.013 0.000 0.818 205 A HN 0.641 nan 8.150 nan 0.000 0.443 206 D N -1.869 118.531 120.400 -0.000 0.000 2.084 206 D HA -0.136 4.504 4.640 0.000 0.000 0.199 206 D C 1.694 178.017 176.300 0.039 0.000 0.981 206 D CA 1.288 55.289 54.000 0.002 0.000 0.841 206 D CB -0.520 40.265 40.800 -0.025 0.000 0.997 206 D HN 0.352 nan 8.370 nan 0.000 0.454 207 Y N 1.494 121.769 120.300 -0.042 0.000 1.811 207 Y HA -0.374 4.176 4.550 0.000 0.000 0.212 207 Y C 2.342 178.240 175.900 -0.003 0.000 1.097 207 Y CA 2.568 60.656 58.100 -0.019 0.000 0.992 207 Y CB -1.114 37.339 38.460 -0.010 0.000 0.836 207 Y HN 0.005 nan 8.280 nan 0.000 0.539 208 M N 0.424 119.821 119.600 -0.339 0.000 2.146 208 M HA -0.358 4.122 4.480 0.000 0.000 0.251 208 M C 2.366 178.546 176.300 -0.200 0.000 1.083 208 M CA 2.623 57.740 55.300 -0.305 0.000 1.076 208 M CB -0.900 31.656 32.600 -0.074 0.000 1.332 208 M HN 0.585 nan 8.290 nan 0.000 0.400 209 R N -0.566 119.866 120.500 -0.112 0.000 2.115 209 R HA -0.016 4.324 4.340 0.000 0.000 0.226 209 R C 0.720 176.971 176.300 -0.082 0.000 1.100 209 R CA 0.778 56.836 56.100 -0.070 0.000 0.980 209 R CB -0.129 30.150 30.300 -0.034 0.000 0.875 209 R HN 0.268 nan 8.270 nan 0.000 0.445 210 S N 1.879 117.520 115.700 -0.099 0.000 2.519 210 S HA 0.053 4.523 4.470 0.000 0.000 0.320 210 S C 0.388 174.890 174.600 -0.164 0.000 1.179 210 S CA -0.529 57.616 58.200 -0.092 0.000 1.173 210 S CB -0.231 62.949 63.200 -0.033 0.000 1.224 210 S HN 0.284 nan 8.310 nan 0.000 0.542 211 M N 4.672 124.206 119.600 -0.110 0.000 2.248 211 M HA 0.630 5.111 4.480 0.000 0.000 0.337 211 M C -0.143 176.096 176.300 -0.102 0.000 1.121 211 M CA 0.199 55.431 55.300 -0.113 0.000 1.155 211 M CB 0.468 33.028 32.600 -0.067 0.000 1.514 211 M HN 0.583 nan 8.290 nan 0.000 0.452 212 A N 1.445 124.202 122.820 -0.105 0.000 2.437 212 A HA 0.416 4.736 4.320 0.000 0.000 0.296 212 A C -1.646 175.901 177.584 -0.062 0.000 0.974 212 A CA -1.031 50.966 52.037 -0.066 0.000 0.592 212 A CB 0.447 19.417 19.000 -0.050 0.000 1.405 212 A HN 0.858 nan 8.150 nan 0.000 0.478 213 E N 0.043 120.235 120.200 -0.014 0.000 2.231 213 E HA 0.599 4.949 4.350 0.000 0.000 0.277 213 E C -0.392 176.228 176.600 0.033 0.000 0.999 213 E CA -0.329 56.072 56.400 0.002 0.000 0.827 213 E CB 1.644 31.351 29.700 0.012 0.000 1.101 213 E HN 0.581 nan 8.360 nan 0.000 0.393 214 E N 1.342 121.564 120.200 0.035 0.000 2.402 214 E HA 0.050 4.400 4.350 0.000 0.000 0.270 214 E C -1.733 174.900 176.600 0.056 0.000 1.131 214 E CA -0.666 55.778 56.400 0.074 0.000 0.884 214 E CB 0.462 30.233 29.700 0.118 0.000 1.564 214 E HN 0.476 nan 8.360 nan 0.000 0.456 215 E N 1.585 121.828 120.200 0.073 0.000 2.739 215 E HA 0.017 4.367 4.350 0.000 0.000 0.278 215 E C -1.690 174.937 176.600 0.045 0.000 0.978 215 E CA -0.374 56.064 56.400 0.064 0.000 0.978 215 E CB -0.269 29.484 29.700 0.088 0.000 0.982 215 E HN 0.320 nan 8.360 nan 0.000 0.469 216 P HA 0.132 nan 4.420 nan 0.000 0.279 216 P C -0.509 176.812 177.300 0.035 0.000 1.282 216 P CA -0.296 62.815 63.100 0.019 0.000 0.788 216 P CB 0.507 32.215 31.700 0.012 0.000 1.139 217 E N -1.087 119.120 120.200 0.012 0.000 2.596 217 E HA -0.207 4.143 4.350 0.000 0.000 0.272 217 E C -0.013 176.614 176.600 0.045 0.000 1.039 217 E CA 1.324 57.752 56.400 0.046 0.000 0.804 217 E CB -1.804 27.968 29.700 0.121 0.000 1.373 217 E HN 0.702 nan 8.360 nan 0.000 0.404 218 K N -3.247 117.101 120.400 -0.087 0.000 8.020 218 K HA -0.204 4.116 4.320 0.000 0.000 0.223 218 K C 0.326 176.960 176.600 0.056 0.000 1.503 218 K CA 1.477 57.622 56.287 -0.236 0.000 0.986 218 K CB -1.312 30.604 32.500 -0.974 0.000 0.447 218 K HN 0.391 nan 8.250 nan 0.000 0.534 219 F N 0.274 120.215 119.950 -0.016 0.000 2.985 219 F HA 0.426 4.953 4.527 0.000 0.000 0.322 219 F C 0.767 176.601 175.800 0.057 0.000 1.187 219 F CA -1.051 56.943 58.000 -0.011 0.000 0.910 219 F CB -0.008 38.956 39.000 -0.061 0.000 1.411 219 F HN 0.292 nan 8.300 nan 0.000 0.492 220 Q N 1.442 121.295 119.800 0.087 0.000 2.061 220 Q HA 0.081 4.421 4.340 0.000 0.000 0.204 220 Q C 2.088 178.065 176.000 -0.038 0.000 0.984 220 Q CA 2.623 58.446 55.803 0.034 0.000 0.846 220 Q CB -0.891 27.829 28.738 -0.029 0.000 0.902 220 Q HN 0.771 nan 8.270 nan 0.000 0.421 221 A N 0.577 123.061 122.820 -0.561 0.000 2.019 221 A HA -0.226 4.094 4.320 0.000 0.000 0.219 221 A C 1.648 179.149 177.584 -0.139 0.000 1.164 221 A CA 1.461 53.167 52.037 -0.551 0.000 0.644 221 A CB -0.882 17.566 19.000 -0.920 0.000 0.805 221 A HN 0.549 nan 8.150 nan 0.000 0.449 222 H N -1.928 117.200 119.070 0.096 0.000 2.543 222 H HA -0.110 4.446 4.556 0.000 0.000 0.286 222 H C 1.745 177.145 175.328 0.120 0.000 1.037 222 H CA 0.950 57.129 56.048 0.219 0.000 1.250 222 H CB -0.094 29.874 29.762 0.344 0.000 1.373 222 H HN 0.799 nan 8.280 nan 0.000 0.580 223 F N 0.465 120.537 119.950 0.203 0.000 2.113 223 F HA -0.167 4.360 4.527 0.000 0.000 0.297 223 F C 2.441 178.318 175.800 0.127 0.000 1.103 223 F CA 1.374 59.459 58.000 0.142 0.000 1.248 223 F CB -0.875 38.175 39.000 0.083 0.000 0.999 223 F HN -0.100 nan 8.300 nan 0.000 0.475 224 S N 0.047 114.852 115.700 -1.491 0.000 2.356 224 S HA -0.191 4.279 4.470 0.000 0.000 0.223 224 S C 1.894 176.242 174.600 -0.420 0.000 1.032 224 S CA 1.550 59.072 58.200 -1.131 0.000 1.005 224 S CB -0.479 62.202 63.200 -0.865 0.000 0.867 224 S HN 0.548 nan 8.310 nan 0.000 0.449 225 E N -0.183 119.880 120.200 -0.229 0.000 2.097 225 E HA -0.112 4.238 4.350 0.000 0.000 0.196 225 E C 1.203 177.597 176.600 -0.344 0.000 1.000 225 E CA 1.669 57.974 56.400 -0.158 0.000 0.804 225 E CB -0.230 29.516 29.700 0.076 0.000 0.740 225 E HN 0.728 nan 8.360 nan 0.000 0.454 226 Y N -1.040 119.218 120.300 -0.070 0.000 2.481 226 Y HA 0.281 4.831 4.550 0.000 0.000 0.247 226 Y C 1.559 177.486 175.900 0.045 0.000 1.151 226 Y CA -0.277 57.816 58.100 -0.013 0.000 1.238 226 Y CB 0.406 38.851 38.460 -0.026 0.000 1.179 226 Y HN -0.004 nan 8.280 nan 0.000 0.524 227 L N 0.171 121.467 121.223 0.122 0.000 2.056 227 L HA -0.223 4.117 4.340 0.000 0.000 0.207 227 L C 2.484 179.394 176.870 0.067 0.000 1.078 227 L CA 1.527 56.467 54.840 0.166 0.000 0.749 227 L CB -0.028 42.213 42.059 0.305 0.000 0.901 227 L HN 0.074 nan 8.230 nan 0.000 0.433 228 K N 0.733 121.104 120.400 -0.047 0.000 2.063 228 K HA -0.286 4.035 4.320 0.000 0.000 0.208 228 K C 2.063 178.609 176.600 -0.090 0.000 1.048 228 K CA 1.964 58.209 56.287 -0.071 0.000 0.928 228 K CB -0.242 32.184 32.500 -0.124 0.000 0.713 228 K HN 0.015 nan 8.250 nan 0.000 0.442 229 K N -0.366 119.920 120.400 -0.191 0.000 2.209 229 K HA -0.011 4.309 4.320 0.000 0.000 0.204 229 K C 1.779 178.389 176.600 0.016 0.000 1.048 229 K CA 1.698 57.908 56.287 -0.128 0.000 0.940 229 K CB -0.731 31.605 32.500 -0.272 0.000 0.729 229 K HN 0.316 nan 8.250 nan 0.000 0.451 230 G N -0.136 108.696 108.800 0.053 0.000 2.813 230 G HA2 -0.031 3.929 3.960 0.000 0.000 0.209 230 G HA3 -0.031 3.929 3.960 0.000 0.000 0.209 230 G C 1.294 176.210 174.900 0.028 0.000 1.150 230 G CA 0.227 45.355 45.100 0.047 0.000 0.785 230 G HN 0.294 nan 8.290 nan 0.000 0.535 231 I N 0.759 121.356 120.570 0.045 0.000 2.439 231 I HA -0.022 4.149 4.170 0.000 0.000 0.251 231 I C 0.832 176.967 176.117 0.030 0.000 1.139 231 I CA 0.176 61.505 61.300 0.049 0.000 1.438 231 I CB -0.178 37.856 38.000 0.057 0.000 1.085 231 I HN 0.069 nan 8.210 nan 0.000 0.427 232 D N 1.171 121.583 120.400 0.021 0.000 2.349 232 D HA 0.028 4.668 4.640 0.000 0.000 0.239 232 D C 0.920 177.236 176.300 0.026 0.000 1.315 232 D CA 0.404 54.421 54.000 0.027 0.000 0.937 232 D CB 0.817 41.636 40.800 0.031 0.000 1.133 232 D HN 0.151 nan 8.370 nan 0.000 0.489 233 A N 0.124 122.969 122.820 0.041 0.000 2.348 233 A HA 0.009 4.329 4.320 0.000 0.000 0.224 233 A C 0.118 177.717 177.584 0.024 0.000 1.227 233 A CA -0.181 51.887 52.037 0.052 0.000 0.885 233 A CB 0.185 19.232 19.000 0.078 0.000 0.933 233 A HN 0.315 nan 8.150 nan 0.000 0.506 234 D N 2.032 122.447 120.400 0.025 0.000 2.688 234 D HA 0.258 4.898 4.640 0.000 0.000 0.228 234 D C 0.836 177.201 176.300 0.108 0.000 1.116 234 D CA 0.294 54.343 54.000 0.080 0.000 1.023 234 D CB -0.074 40.829 40.800 0.171 0.000 1.100 234 D HN 0.306 nan 8.370 nan 0.000 0.487 235 G N 0.555 109.377 108.800 0.036 0.000 2.732 235 G HA2 0.301 4.261 3.960 0.000 0.000 0.244 235 G HA3 0.301 4.261 3.960 0.000 0.000 0.244 235 G C -0.131 174.833 174.900 0.106 0.000 1.226 235 G CA -0.167 44.970 45.100 0.060 0.000 0.860 235 G HN 0.284 nan 8.290 nan 0.000 0.583 236 M N -0.921 118.743 119.600 0.107 0.000 2.664 236 M HA 0.508 4.988 4.480 0.000 0.000 0.279 236 M C -0.221 176.157 176.300 0.130 0.000 1.275 236 M CA -0.544 54.840 55.300 0.139 0.000 0.829 236 M CB 2.491 35.135 32.600 0.072 0.000 1.727 236 M HN 0.718 nan 8.290 nan 0.000 0.459 237 E N -0.965 119.323 120.200 0.146 0.000 2.504 237 E HA 0.696 5.046 4.350 0.000 0.000 0.235 237 E C -1.121 175.536 176.600 0.095 0.000 0.827 237 E CA -0.739 55.724 56.400 0.105 0.000 0.903 237 E CB 2.074 31.827 29.700 0.088 0.000 1.622 237 E HN 0.669 nan 8.360 nan 0.000 0.392 238 S N -0.182 115.572 115.700 0.090 0.000 2.718 238 S HA 0.582 5.053 4.470 0.000 0.000 0.300 238 S C -0.879 173.760 174.600 0.066 0.000 1.117 238 S CA -0.692 57.554 58.200 0.076 0.000 1.002 238 S CB 0.978 64.233 63.200 0.091 0.000 1.092 238 S HN 0.383 nan 8.310 nan 0.000 0.542 239 L N -1.107 120.154 121.223 0.063 0.000 2.301 239 L HA 0.734 5.074 4.340 0.000 0.000 0.249 239 L C -1.224 175.718 176.870 0.121 0.000 1.069 239 L CA -1.144 53.740 54.840 0.074 0.000 0.865 239 L CB 0.391 42.478 42.059 0.047 0.000 1.467 239 L HN 0.591 nan 8.230 nan 0.000 0.419 240 Y N 1.348 121.646 120.300 -0.004 0.000 2.335 240 Y HA 0.761 5.311 4.550 0.000 0.000 0.339 240 Y C -0.538 175.364 175.900 0.003 0.000 0.987 240 Y CA -0.914 57.184 58.100 -0.003 0.000 1.140 240 Y CB 0.854 39.310 38.460 -0.005 0.000 1.173 240 Y HN 0.950 nan 8.280 nan 0.000 0.486 241 K N 3.263 123.479 120.400 -0.306 0.000 2.555 241 K HA 0.566 4.887 4.320 0.000 0.000 0.279 241 K C -2.189 174.250 176.600 -0.268 0.000 0.986 241 K CA -1.028 55.035 56.287 -0.372 0.000 0.880 241 K CB 1.463 33.877 32.500 -0.143 0.000 1.474 241 K HN 0.297 nan 8.250 nan 0.000 0.433 242 K N 0.889 121.185 120.400 -0.173 0.000 2.183 242 K HA 0.573 4.893 4.320 0.000 0.000 0.274 242 K C -1.578 175.075 176.600 0.088 0.000 1.009 242 K CA -0.791 55.470 56.287 -0.043 0.000 0.888 242 K CB 1.664 34.124 32.500 -0.067 0.000 1.078 242 K HN 0.530 nan 8.250 nan 0.000 0.459 243 V N 5.158 125.134 119.914 0.103 0.000 2.540 243 V HA 0.450 4.570 4.120 0.000 0.000 0.302 243 V C -1.062 175.120 176.094 0.146 0.000 1.035 243 V CA -0.223 62.171 62.300 0.156 0.000 0.873 243 V CB 1.568 33.387 31.823 -0.007 0.000 0.992 243 V HN 1.006 nan 8.190 nan 0.000 0.428 244 H N 4.293 123.355 119.070 -0.013 0.000 3.726 244 H HA 0.712 5.268 4.556 0.000 0.000 0.262 244 H C 0.362 175.677 175.328 -0.021 0.000 1.181 244 H CA 0.547 56.583 56.048 -0.021 0.000 1.143 244 H CB 0.839 30.590 29.762 -0.019 0.000 1.627 244 H HN 1.373 nan 8.280 nan 0.000 0.750 245 A N 0.107 122.949 122.820 0.037 0.000 6.325 245 A HA 0.246 4.566 4.320 0.000 0.000 0.352 245 A C -0.283 177.305 177.584 0.007 0.000 1.933 245 A CA 0.279 52.313 52.037 -0.005 0.000 0.613 245 A CB -1.453 17.517 19.000 -0.051 0.000 1.856 245 A HN 1.102 nan 8.150 nan 0.000 0.410 246 A N -0.579 122.237 122.820 -0.007 0.000 2.393 246 A HA 0.849 5.169 4.320 0.000 0.000 0.306 246 A C -0.483 177.092 177.584 -0.016 0.000 1.050 246 A CA 0.337 52.374 52.037 -0.000 0.000 0.724 246 A CB 1.196 20.197 19.000 0.001 0.000 1.248 246 A HN 2.111 nan 8.150 nan 0.000 0.424 247 I N 2.069 122.630 120.570 -0.015 0.000 2.649 247 I HA 0.535 4.705 4.170 0.000 0.000 0.289 247 I C 0.206 176.318 176.117 -0.008 0.000 1.222 247 I CA -0.323 60.976 61.300 -0.003 0.000 1.046 247 I CB 1.503 39.503 38.000 -0.001 0.000 1.272 247 I HN 0.826 nan 8.210 nan 0.000 0.425 248 R N 2.424 122.924 120.500 -0.000 0.000 2.759 248 R HA -0.145 4.195 4.340 0.000 0.000 0.405 248 R C 0.608 176.904 176.300 -0.007 0.000 0.359 248 R CA 1.348 57.450 56.100 0.003 0.000 1.422 248 R CB -2.283 28.016 30.300 -0.002 0.000 1.910 248 R HN 0.696 nan 8.270 nan 0.000 0.263 249 A N 0.848 123.654 122.820 -0.024 0.000 2.028 249 A HA 0.251 4.572 4.320 0.000 0.000 0.213 249 A C 0.472 178.043 177.584 -0.023 0.000 1.486 249 A CA 1.582 53.603 52.037 -0.026 0.000 0.597 249 A CB 0.111 19.090 19.000 -0.036 0.000 1.089 249 A HN 0.276 nan 8.150 nan 0.000 0.489 250 D N -3.436 116.948 120.400 -0.027 0.000 2.622 250 D HA 0.297 4.937 4.640 0.000 0.000 0.255 250 D C -2.307 173.975 176.300 -0.030 0.000 1.246 250 D CA -0.850 53.130 54.000 -0.033 0.000 0.795 250 D CB 1.528 42.306 40.800 -0.037 0.000 1.369 250 D HN -0.074 nan 8.370 nan 0.000 0.425 251 P HA -0.080 nan 4.420 nan 0.000 0.217 251 P C 1.177 178.461 177.300 -0.027 0.000 1.151 251 P CA 1.442 64.525 63.100 -0.029 0.000 0.828 251 P CB 0.148 31.830 31.700 -0.029 0.000 0.788 252 T N 0.146 114.683 114.554 -0.027 0.000 2.708 252 T HA -0.106 4.244 4.350 0.000 0.000 0.266 252 T C 1.973 176.660 174.700 -0.023 0.000 1.037 252 T CA 1.438 63.523 62.100 -0.025 0.000 1.146 252 T CB -0.799 68.054 68.868 -0.025 0.000 0.865 252 T HN 0.083 nan 8.240 nan 0.000 0.435 253 M N 1.267 120.854 119.600 -0.023 0.000 2.117 253 M HA 0.014 4.494 4.480 0.000 0.000 0.262 253 M C 2.943 179.231 176.300 -0.020 0.000 1.065 253 M CA 1.631 56.920 55.300 -0.020 0.000 1.114 253 M CB -0.758 31.831 32.600 -0.018 0.000 1.361 253 M HN 0.344 nan 8.290 nan 0.000 0.408 254 A N 0.422 123.228 122.820 -0.023 0.000 1.898 254 A HA -0.145 4.175 4.320 0.000 0.000 0.216 254 A C 2.257 179.825 177.584 -0.027 0.000 1.181 254 A CA 1.524 53.545 52.037 -0.025 0.000 0.620 254 A CB -0.540 18.443 19.000 -0.027 0.000 0.819 254 A HN 0.394 nan 8.150 nan 0.000 0.442 255 K N -0.417 119.967 120.400 -0.027 0.000 2.459 255 K HA 0.114 4.434 4.320 0.000 0.000 0.193 255 K C 1.455 178.040 176.600 -0.025 0.000 1.030 255 K CA 0.891 57.162 56.287 -0.028 0.000 1.026 255 K CB -0.027 32.458 32.500 -0.025 0.000 0.809 255 K HN 0.367 nan 8.250 nan 0.000 0.504 256 S N 0.248 115.935 115.700 -0.021 0.000 2.486 256 S HA 0.014 4.484 4.470 0.000 0.000 0.220 256 S C 0.562 175.151 174.600 -0.019 0.000 1.011 256 S CA 0.482 58.671 58.200 -0.017 0.000 0.921 256 S CB 0.316 63.507 63.200 -0.015 0.000 0.785 256 S HN 0.572 nan 8.310 nan 0.000 0.517 257 T N -0.061 114.480 114.554 -0.022 0.000 2.938 257 T HA 0.682 5.032 4.350 0.000 0.000 0.285 257 T C -0.584 174.101 174.700 -0.025 0.000 1.028 257 T CA -0.861 61.227 62.100 -0.019 0.000 1.005 257 T CB 1.784 70.642 68.868 -0.017 0.000 1.157 257 T HN -0.012 nan 8.240 nan 0.000 0.550 258 K N 0.290 120.678 120.400 -0.020 0.000 2.166 258 K HA 0.503 4.823 4.320 0.000 0.000 0.245 258 K C 0.408 177.004 176.600 -0.008 0.000 0.967 258 K CA -0.353 55.927 56.287 -0.012 0.000 0.863 258 K CB 1.033 33.528 32.500 -0.008 0.000 1.107 258 K HN 0.916 nan 8.250 nan 0.000 0.436 259 K N 0.782 121.183 120.400 0.002 0.000 1.770 259 K HA -0.339 3.981 4.320 0.000 0.000 0.116 259 K C -0.869 175.742 176.600 0.018 0.000 1.151 259 K CA 1.812 58.106 56.287 0.011 0.000 0.383 259 K CB -1.426 31.083 32.500 0.015 0.000 0.607 259 K HN 0.744 nan 8.250 nan 0.000 0.907 260 E N -0.176 120.039 120.200 0.024 0.000 2.257 260 E HA -0.114 4.237 4.350 0.000 0.000 0.217 260 E C -1.917 174.741 176.600 0.096 0.000 1.248 260 E CA 0.949 57.380 56.400 0.052 0.000 0.691 260 E CB -1.846 27.854 29.700 0.001 0.000 1.185 260 E HN 0.606 nan 8.360 nan 0.000 0.377 261 P HA 0.101 nan 4.420 nan 0.000 0.285 261 P C 1.061 178.395 177.300 0.056 0.000 1.282 261 P CA 0.494 63.634 63.100 0.068 0.000 0.778 261 P CB 0.387 32.114 31.700 0.044 0.000 1.222 262 A N -0.279 122.570 122.820 0.048 0.000 1.892 262 A HA -0.207 4.114 4.320 0.000 0.000 0.218 262 A C 2.181 179.809 177.584 0.073 0.000 1.188 262 A CA 2.816 54.883 52.037 0.050 0.000 0.631 262 A CB -2.207 16.817 19.000 0.040 0.000 0.822 262 A HN 0.632 nan 8.150 nan 0.000 0.447 263 T N -1.242 113.365 114.554 0.089 0.000 2.699 263 T HA -0.226 4.124 4.350 0.000 0.000 0.268 263 T C 1.883 176.698 174.700 0.191 0.000 1.036 263 T CA 1.993 64.166 62.100 0.121 0.000 1.147 263 T CB -0.491 68.439 68.868 0.103 0.000 0.862 263 T HN 0.686 nan 8.240 nan 0.000 0.446 264 H N 1.199 120.308 119.070 0.065 0.000 2.421 264 H HA 0.043 4.599 4.556 0.000 0.000 0.298 264 H C 2.253 177.638 175.328 0.094 0.000 1.087 264 H CA 1.511 57.606 56.048 0.078 0.000 1.330 264 H CB -0.123 29.655 29.762 0.027 0.000 1.388 264 H HN 0.347 nan 8.280 nan 0.000 0.526 265 K N 0.033 120.437 120.400 0.006 0.000 2.097 265 K HA -0.137 4.183 4.320 0.000 0.000 0.206 265 K C 1.999 178.594 176.600 -0.008 0.000 1.049 265 K CA 0.987 57.256 56.287 -0.029 0.000 0.933 265 K CB 0.182 32.683 32.500 0.002 0.000 0.717 265 K HN 0.125 nan 8.250 nan 0.000 0.442 266 R N -0.272 120.250 120.500 0.038 0.000 2.092 266 R HA -0.148 4.192 4.340 0.000 0.000 0.231 266 R C 2.186 178.504 176.300 0.030 0.000 1.119 266 R CA 1.277 57.400 56.100 0.038 0.000 0.970 266 R CB -1.037 29.296 30.300 0.054 0.000 0.864 266 R HN 0.369 nan 8.270 nan 0.000 0.440 267 Y N 2.555 122.859 120.300 0.006 0.000 2.145 267 Y HA -0.187 4.363 4.550 0.000 0.000 0.286 267 Y C 2.024 177.902 175.900 -0.038 0.000 1.145 267 Y CA 1.679 59.790 58.100 0.018 0.000 1.148 267 Y CB -0.137 38.403 38.460 0.133 0.000 0.981 267 Y HN 0.096 nan 8.280 nan 0.000 0.507 268 N N 0.005 118.707 118.700 0.004 0.000 2.166 268 N HA -0.176 4.564 4.740 0.000 0.000 0.186 268 N C 1.795 177.273 175.510 -0.053 0.000 1.019 268 N CA 1.262 54.274 53.050 -0.064 0.000 0.856 268 N CB -0.779 37.616 38.487 -0.154 0.000 0.993 268 N HN 0.325 nan 8.380 nan 0.000 0.426 269 L N 2.075 123.268 121.223 -0.049 0.000 2.056 269 L HA -0.077 4.263 4.340 0.000 0.000 0.207 269 L C 2.225 179.069 176.870 -0.043 0.000 1.078 269 L CA 1.699 56.518 54.840 -0.035 0.000 0.749 269 L CB -0.786 41.258 42.059 -0.025 0.000 0.901 269 L HN 0.119 nan 8.230 nan 0.000 0.433 270 K N -0.611 119.739 120.400 -0.084 0.000 2.063 270 K HA -0.256 4.064 4.320 0.000 0.000 0.208 270 K C 2.244 178.801 176.600 -0.072 0.000 1.048 270 K CA 1.438 57.661 56.287 -0.106 0.000 0.928 270 K CB -0.216 32.144 32.500 -0.234 0.000 0.713 270 K HN 0.143 nan 8.250 nan 0.000 0.442 271 K N 1.281 121.617 120.400 -0.107 0.000 2.057 271 K HA -0.153 4.167 4.320 0.000 0.000 0.207 271 K C 2.207 178.822 176.600 0.025 0.000 1.049 271 K CA 1.158 57.420 56.287 -0.042 0.000 0.931 271 K CB -0.467 32.018 32.500 -0.024 0.000 0.714 271 K HN 0.259 nan 8.250 nan 0.000 0.440 272 L N 1.197 122.425 121.223 0.010 0.000 2.005 272 L HA -0.119 4.221 4.340 0.000 0.000 0.207 272 L C 2.003 178.891 176.870 0.032 0.000 1.072 272 L CA 2.193 57.045 54.840 0.019 0.000 0.744 272 L CB -1.142 40.919 42.059 0.003 0.000 0.895 272 L HN 0.140 nan 8.230 nan 0.000 0.433 273 T N -1.588 112.982 114.554 0.026 0.000 2.788 273 T HA -0.239 4.111 4.350 0.000 0.000 0.268 273 T C 1.755 176.475 174.700 0.033 0.000 1.044 273 T CA 1.883 63.993 62.100 0.017 0.000 1.139 273 T CB -0.661 68.210 68.868 0.005 0.000 0.867 273 T HN 0.425 nan 8.240 nan 0.000 0.454 274 Y N 1.486 121.758 120.300 -0.046 0.000 2.200 274 Y HA -0.124 4.426 4.550 0.000 0.000 0.290 274 Y C 2.659 178.543 175.900 -0.026 0.000 1.137 274 Y CA 1.566 59.642 58.100 -0.039 0.000 1.163 274 Y CB -0.020 38.410 38.460 -0.050 0.000 0.988 274 Y HN 0.121 nan 8.280 nan 0.000 0.518 275 E N 0.124 120.440 120.200 0.193 0.000 2.110 275 E HA -0.243 4.107 4.350 0.000 0.000 0.193 275 E C 2.065 178.689 176.600 0.041 0.000 0.988 275 E CA 1.740 58.208 56.400 0.114 0.000 0.804 275 E CB -0.127 29.617 29.700 0.074 0.000 0.745 275 E HN 0.560 nan 8.360 nan 0.000 0.458 276 Q N -0.514 119.294 119.800 0.015 0.000 2.030 276 Q HA -0.117 4.223 4.340 0.000 0.000 0.204 276 Q C 2.105 178.076 176.000 -0.048 0.000 0.986 276 Q CA 1.277 57.071 55.803 -0.015 0.000 0.843 276 Q CB -0.074 28.654 28.738 -0.017 0.000 0.904 276 Q HN 0.087 nan 8.270 nan 0.000 0.420 277 R N 0.706 121.145 120.500 -0.101 0.000 2.276 277 R HA -0.000 4.340 4.340 0.000 0.000 0.203 277 R C 1.782 177.988 176.300 -0.157 0.000 1.017 277 R CA 0.533 56.550 56.100 -0.139 0.000 1.010 277 R CB -0.066 30.135 30.300 -0.165 0.000 0.900 277 R HN 0.171 nan 8.270 nan 0.000 0.469 278 K N 0.142 120.451 120.400 -0.152 0.000 2.400 278 K HA 0.070 4.390 4.320 0.000 0.000 0.194 278 K C 0.944 177.525 176.600 -0.032 0.000 1.033 278 K CA 0.897 57.126 56.287 -0.096 0.000 1.021 278 K CB 0.460 32.941 32.500 -0.030 0.000 0.808 278 K HN 0.065 nan 8.250 nan 0.000 0.505 279 A N -0.208 122.597 122.820 -0.026 0.000 1.761 279 A HA 0.329 4.649 4.320 0.000 0.000 0.168 279 A C -0.380 177.194 177.584 -0.016 0.000 1.884 279 A CA 0.418 52.449 52.037 -0.011 0.000 1.217 279 A CB 0.565 19.567 19.000 0.004 0.000 0.934 279 A HN 0.107 nan 8.150 nan 0.000 0.682 280 S N -0.899 114.793 115.700 -0.012 0.000 3.080 280 S HA -0.051 4.419 4.470 0.000 0.000 0.790 280 S C -0.210 174.387 174.600 -0.004 0.000 0.736 280 S CA 0.542 58.735 58.200 -0.011 0.000 1.493 280 S CB -0.923 62.266 63.200 -0.017 0.000 1.047 280 S HN 1.088 nan 8.310 nan 0.000 0.709 281 L N 2.628 123.851 121.223 0.000 0.000 2.884 281 L HA 0.569 4.909 4.340 0.000 0.000 0.155 281 L C 0.101 176.974 176.870 0.005 0.000 1.296 281 L CA 1.197 56.039 54.840 0.003 0.000 0.946 281 L CB 0.302 42.365 42.059 0.006 0.000 1.862 281 L HN 0.819 nan 8.230 nan 0.000 0.529 282 V N -2.307 117.612 119.914 0.008 0.000 3.141 282 V HA 0.573 4.693 4.120 0.000 0.000 0.312 282 V C 0.240 176.340 176.094 0.010 0.000 1.157 282 V CA -0.777 61.529 62.300 0.010 0.000 1.041 282 V CB 2.004 33.836 31.823 0.014 0.000 1.071 282 V HN 0.468 nan 8.190 nan 0.000 0.441 283 E N 0.406 120.613 120.200 0.011 0.000 3.365 283 E HA 0.361 4.711 4.350 0.000 0.000 0.512 283 E C 0.774 177.382 176.600 0.013 0.000 0.257 283 E CA -0.602 55.804 56.400 0.010 0.000 2.955 283 E CB 0.418 30.124 29.700 0.009 0.000 2.314 283 E HN 0.636 nan 8.360 nan 0.000 0.394 284 R N 0.383 120.891 120.500 0.014 0.000 0.619 284 R HA 0.231 4.571 4.340 0.000 0.000 0.051 284 R C 0.491 176.803 176.300 0.021 0.000 0.553 284 R CA -0.222 55.887 56.100 0.015 0.000 2.162 284 R CB -0.682 29.627 30.300 0.014 0.000 0.537 284 R HN 0.182 nan 8.270 nan 0.000 0.796 285 L N 2.382 123.621 121.223 0.026 0.000 2.418 285 L HA 0.098 4.438 4.340 0.000 0.000 0.274 285 L C 0.595 177.486 176.870 0.036 0.000 1.135 285 L CA 0.240 55.102 54.840 0.037 0.000 0.870 285 L CB 0.353 42.439 42.059 0.046 0.000 1.154 285 L HN 0.563 nan 8.230 nan 0.000 0.462 286 N N 1.403 120.126 118.700 0.039 0.000 1.941 286 N HA 0.226 4.966 4.740 0.000 0.000 0.229 286 N C 0.071 175.603 175.510 0.038 0.000 1.397 286 N CA 0.403 53.482 53.050 0.048 0.000 0.824 286 N CB 1.657 40.192 38.487 0.079 0.000 1.083 286 N HN 0.655 nan 8.380 nan 0.000 0.488 287 A N 0.319 123.156 122.820 0.028 0.000 3.785 287 A HA 0.632 4.952 4.320 0.000 0.000 0.171 287 A C -0.427 177.165 177.584 0.013 0.000 0.708 287 A CA -0.137 51.913 52.037 0.021 0.000 0.959 287 A CB -0.047 18.966 19.000 0.021 0.000 1.828 287 A HN -0.022 nan 8.150 nan 0.000 0.804 288 L N -0.592 120.636 121.223 0.009 0.000 0.728 288 L HA -0.214 4.126 4.340 0.000 0.000 0.357 288 L C -0.359 176.512 176.870 0.002 0.000 1.089 288 L CA 1.991 56.833 54.840 0.004 0.000 1.221 288 L CB -0.798 41.262 42.059 0.002 0.000 0.123 288 L HN 1.144 nan 8.230 nan 0.000 0.126 289 N N 0.066 118.765 118.700 -0.001 0.000 5.216 289 N HA 0.178 4.918 4.740 0.000 0.000 0.141 289 N C -1.424 174.082 175.510 -0.006 0.000 2.026 289 N CA 0.465 53.512 53.050 -0.005 0.000 2.519 289 N CB -0.716 37.768 38.487 -0.004 0.000 0.589 289 N HN 1.216 nan 8.380 nan 0.000 0.760 290 S N -0.845 114.850 115.700 -0.009 0.000 3.572 290 S HA 0.124 4.595 4.470 0.000 0.000 0.116 290 S C -0.094 174.499 174.600 -0.012 0.000 0.834 290 S CA -0.138 58.055 58.200 -0.011 0.000 0.803 290 S CB -0.650 62.545 63.200 -0.008 0.000 1.335 290 S HN 0.809 nan 8.310 nan 0.000 0.650 291 S N -0.273 115.418 115.700 -0.015 0.000 2.976 291 S HA 0.768 5.238 4.470 0.000 0.000 0.252 291 S C 0.567 175.154 174.600 -0.021 0.000 0.940 291 S CA 0.526 58.715 58.200 -0.019 0.000 1.283 291 S CB 0.252 63.438 63.200 -0.024 0.000 1.194 291 S HN 2.504 nan 8.310 nan 0.000 0.662 292 A N -0.159 122.650 122.820 -0.018 0.000 3.457 292 A HA 0.417 4.737 4.320 0.000 0.000 0.638 292 A C 0.668 178.241 177.584 -0.019 0.000 0.693 292 A CA -0.250 51.778 52.037 -0.016 0.000 0.259 292 A CB -1.336 17.656 19.000 -0.013 0.000 3.678 292 A HN 2.111 nan 8.150 nan 0.000 0.526 293 G N -1.574 107.217 108.800 -0.015 0.000 4.569 293 G HA2 0.650 4.610 3.960 0.000 0.000 0.221 293 G HA3 0.650 4.610 3.960 0.000 0.000 0.221 293 G C 0.179 175.073 174.900 -0.011 0.000 0.778 293 G CA 1.525 46.616 45.100 -0.016 0.000 1.115 293 G HN 3.202 nan 8.290 nan 0.000 0.774 294 A N -0.658 122.157 122.820 -0.009 0.000 2.432 294 A HA 0.243 4.563 4.320 0.000 0.000 0.685 294 A C -0.013 177.568 177.584 -0.006 0.000 0.141 294 A CA 0.985 53.018 52.037 -0.006 0.000 0.039 294 A CB -1.114 17.882 19.000 -0.006 0.000 3.967 294 A HN 0.375 nan 8.150 nan 0.000 0.547 295 D N 0.863 121.260 120.400 -0.004 0.000 2.662 295 D HA 0.011 4.651 4.640 0.000 0.000 0.132 295 D C 0.719 177.017 176.300 -0.003 0.000 1.465 295 D CA 0.295 54.293 54.000 -0.003 0.000 1.524 295 D CB -0.137 40.662 40.800 -0.001 0.000 1.871 295 D HN 0.545 nan 8.370 nan 0.000 0.213 296 D N 1.469 121.867 120.400 -0.003 0.000 2.149 296 D HA -0.130 4.511 4.640 0.000 0.000 0.198 296 D C 1.131 177.428 176.300 -0.005 0.000 0.990 296 D CA 1.258 55.256 54.000 -0.004 0.000 0.839 296 D CB -0.124 40.674 40.800 -0.004 0.000 0.948 296 D HN 0.274 nan 8.370 nan 0.000 0.460 297 D N 0.942 121.338 120.400 -0.005 0.000 2.123 297 D HA -0.139 4.501 4.640 0.000 0.000 0.196 297 D C 1.609 177.905 176.300 -0.007 0.000 0.992 297 D CA 1.015 55.011 54.000 -0.006 0.000 0.833 297 D CB -0.030 40.766 40.800 -0.006 0.000 0.954 297 D HN 0.157 nan 8.370 nan 0.000 0.455 298 D N 0.289 120.685 120.400 -0.006 0.000 2.144 298 D HA -0.159 4.481 4.640 0.000 0.000 0.199 298 D C 1.945 178.241 176.300 -0.007 0.000 0.984 298 D CA 0.887 54.883 54.000 -0.007 0.000 0.834 298 D CB -0.197 40.599 40.800 -0.007 0.000 0.955 298 D HN 0.198 nan 8.370 nan 0.000 0.465 299 E N 1.064 121.260 120.200 -0.006 0.000 2.077 299 E HA -0.166 4.184 4.350 0.000 0.000 0.193 299 E C 1.906 178.502 176.600 -0.007 0.000 0.989 299 E CA 0.919 57.316 56.400 -0.006 0.000 0.800 299 E CB -0.026 29.670 29.700 -0.006 0.000 0.746 299 E HN 0.286 nan 8.360 nan 0.000 0.452 300 E N -0.151 120.044 120.200 -0.007 0.000 2.110 300 E HA -0.229 4.121 4.350 0.000 0.000 0.193 300 E C 1.317 177.913 176.600 -0.007 0.000 0.988 300 E CA 1.174 57.570 56.400 -0.008 0.000 0.804 300 E CB 0.046 29.742 29.700 -0.007 0.000 0.745 300 E HN 0.128 nan 8.360 nan 0.000 0.458 301 E N 0.543 120.739 120.200 -0.007 0.000 2.418 301 E HA -0.041 4.309 4.350 0.000 0.000 0.197 301 E C -0.345 176.250 176.600 -0.007 0.000 1.026 301 E CA 0.478 56.874 56.400 -0.007 0.000 0.862 301 E CB 0.210 29.905 29.700 -0.008 0.000 0.799 301 E HN 0.062 nan 8.360 nan 0.000 0.518 302 D N -0.437 119.959 120.400 -0.007 0.000 2.483 302 D HA 0.138 4.778 4.640 0.000 0.000 0.281 302 D C -0.314 175.983 176.300 -0.006 0.000 1.174 302 D CA 0.025 54.021 54.000 -0.007 0.000 0.938 302 D CB 0.491 41.287 40.800 -0.006 0.000 1.002 302 D HN -0.035 nan 8.370 nan 0.000 0.501 303 D N 0.216 120.612 120.400 -0.006 0.000 2.712 303 D HA 0.048 4.688 4.640 0.000 0.000 0.181 303 D C 0.337 176.634 176.300 -0.006 0.000 1.434 303 D CA -0.002 53.994 54.000 -0.006 0.000 1.446 303 D CB 0.477 41.273 40.800 -0.007 0.000 1.609 303 D HN 0.135 nan 8.370 nan 0.000 0.340 304 E N 0.000 120.196 120.200 -0.006 0.000 2.725 304 E HA 0.000 4.350 4.350 0.000 0.000 0.291 304 E CA 0.000 56.397 56.400 -0.005 0.000 0.976 304 E CB 0.000 29.697 29.700 -0.006 0.000 0.812 304 E HN 0.000 nan 8.360 nan 0.000 0.440