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 1z41_1_A DATA FIRST_RESID 2 DATA SEQUENCE ARKLFTPITI KDXTLKNRIV XSPXCXYSSH EKDGKLTPFH XAHYISRAIG DATA SEQUENCE QVGLIIVEAS AVNPQGRITD QDLGIWSDEH IEGFAKLTEQ VKEQGSKIGI DATA SEQUENCE QLAHAGRKAE LEGDIFAPSA IAFDEQSATP VEXSAEKVKE TVQEFKQAAA DATA SEQUENCE RAKEAGFDVI EIHAAHGYLI HEFLSPLSNH RTDEYGGSPE NRYRFLREII DATA SEQUENCE DEVKQVWDGP LFVRVSASDY TDKGLDIADH IGFAKWXKEQ GVDLIDCSSG DATA SEQUENCE ALVHADINVF PGYQVSFAEK IREQADXATG AVGXITDGSX AEEILQNGRA DATA SEQUENCE DLIFIGRELL RDPFFARTAA KQLNTEIPAP VQYERGW 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 2 A HA 0.000 nan 4.320 nan 0.000 0.244 2 A C 0.000 177.637 177.584 0.089 0.000 1.274 2 A CA 0.000 52.080 52.037 0.072 0.000 0.836 2 A CB 0.000 19.053 19.000 0.088 0.000 0.831 3 R N 0.587 121.169 120.500 0.137 0.000 2.539 3 R HA 0.235 4.576 4.340 0.001 0.000 0.275 3 R C 0.955 177.313 176.300 0.097 0.000 1.077 3 R CA -0.129 56.050 56.100 0.130 0.000 1.097 3 R CB 0.625 31.050 30.300 0.208 0.000 1.018 3 R HN 0.864 nan 8.270 nan 0.000 0.483 4 K N 1.421 121.846 120.400 0.042 0.000 2.147 4 K HA -0.153 4.168 4.320 0.001 0.000 0.205 4 K C 1.783 178.354 176.600 -0.048 0.000 1.049 4 K CA 0.957 57.251 56.287 0.012 0.000 0.936 4 K CB -0.023 32.480 32.500 0.005 0.000 0.722 4 K HN 0.278 nan 8.250 nan 0.000 0.446 5 L N 0.256 121.396 121.223 -0.139 0.000 2.187 5 L HA -0.086 4.255 4.340 0.001 0.000 0.213 5 L C 0.735 177.256 176.870 -0.581 0.000 1.100 5 L CA 1.690 56.299 54.840 -0.385 0.000 0.765 5 L CB -0.110 41.599 42.059 -0.583 0.000 0.904 5 L HN 0.130 nan 8.230 nan 0.000 0.437 6 F N -1.375 118.593 119.950 0.029 0.000 2.772 6 F HA 0.274 4.802 4.527 0.001 0.000 0.302 6 F C 0.651 176.467 175.800 0.026 0.000 1.136 6 F CA -0.486 57.530 58.000 0.027 0.000 1.322 6 F CB -0.018 38.993 39.000 0.018 0.000 0.967 6 F HN -0.240 nan 8.300 nan 0.000 0.513 7 T N 3.548 118.166 114.554 0.106 0.000 2.867 7 T HA 0.281 4.632 4.350 0.001 0.000 0.282 7 T C -2.298 172.439 174.700 0.062 0.000 1.000 7 T CA -1.457 60.692 62.100 0.081 0.000 1.042 7 T CB 1.649 70.549 68.868 0.054 0.000 0.973 7 T HN -0.112 nan 8.240 nan 0.000 0.465 8 P HA 0.430 nan 4.420 nan 0.000 0.274 8 P C -0.831 176.496 177.300 0.044 0.000 1.246 8 P CA -0.480 62.651 63.100 0.052 0.000 0.795 8 P CB 1.118 32.846 31.700 0.047 0.000 1.006 9 I N -0.573 120.025 120.570 0.047 0.000 2.692 9 I HA 0.285 4.455 4.170 0.001 0.000 0.293 9 I C -1.212 174.937 176.117 0.055 0.000 1.200 9 I CA -0.383 60.946 61.300 0.048 0.000 1.036 9 I CB 2.297 40.328 38.000 0.051 0.000 1.258 9 I HN 0.167 nan 8.210 nan 0.000 0.421 10 T N 7.862 122.445 114.554 0.049 0.000 2.779 10 T HA 0.602 4.952 4.350 0.001 0.000 0.280 10 T C -0.413 174.323 174.700 0.060 0.000 0.987 10 T CA -0.234 61.896 62.100 0.049 0.000 0.966 10 T CB 0.955 69.842 68.868 0.032 0.000 0.933 10 T HN 0.302 nan 8.240 nan 0.000 0.442 11 I N 4.240 124.856 120.570 0.077 0.000 2.410 11 I HA 0.353 4.523 4.170 0.001 0.000 0.286 11 I C 0.311 176.465 176.117 0.062 0.000 1.009 11 I CA -0.896 60.463 61.300 0.097 0.000 1.111 11 I CB 1.215 39.326 38.000 0.185 0.000 1.262 11 I HN 0.513 nan 8.210 nan 0.000 0.443 12 K N 3.044 123.464 120.400 0.034 0.000 1.957 12 K HA -0.207 4.114 4.320 0.001 0.000 0.155 12 K C -0.467 176.124 176.600 -0.016 0.000 1.342 12 K CA 1.224 57.505 56.287 -0.009 0.000 0.382 12 K CB -0.968 31.506 32.500 -0.043 0.000 0.664 12 K HN 0.603 nan 8.250 nan 0.000 0.799 16 L N 3.976 125.231 121.223 0.054 0.000 2.312 16 L HA 0.470 4.810 4.340 0.001 0.000 0.281 16 L C 1.807 178.710 176.870 0.055 0.000 1.070 16 L CA -0.755 54.118 54.840 0.055 0.000 0.805 16 L CB 1.304 43.404 42.059 0.068 0.000 1.174 16 L HN 0.763 nan 8.230 nan 0.000 0.434 17 K N 1.202 121.636 120.400 0.058 0.000 2.366 17 K HA -0.009 4.311 4.320 0.001 0.000 0.198 17 K C 0.076 176.739 176.600 0.104 0.000 1.044 17 K CA 0.609 56.939 56.287 0.072 0.000 0.973 17 K CB 0.006 32.546 32.500 0.066 0.000 0.767 17 K HN 0.766 nan 8.250 nan 0.000 0.475 18 N N -0.984 117.773 118.700 0.095 0.000 2.972 18 N HA 0.233 4.974 4.740 0.001 0.000 0.262 18 N C -0.513 175.005 175.510 0.014 0.000 1.478 18 N CA -1.139 51.959 53.050 0.080 0.000 0.841 18 N CB 0.852 39.444 38.487 0.174 0.000 1.512 18 N HN -0.237 nan 8.380 nan 0.000 0.548 19 R N -0.193 120.272 120.500 -0.060 0.000 2.388 19 R HA 0.408 4.749 4.340 0.001 0.000 0.247 19 R C -0.244 176.033 176.300 -0.039 0.000 0.931 19 R CA -0.254 55.822 56.100 -0.040 0.000 1.082 19 R CB -0.871 29.400 30.300 -0.049 0.000 1.135 19 R HN 0.636 nan 8.270 nan 0.000 0.525 20 I N 1.240 121.793 120.570 -0.028 0.000 2.371 20 I HA 0.142 4.313 4.170 0.001 0.000 0.290 20 I C 0.256 176.355 176.117 -0.031 0.000 1.028 20 I CA -0.392 60.921 61.300 0.022 0.000 1.345 20 I CB 1.269 39.348 38.000 0.131 0.000 1.407 20 I HN -0.317 nan 8.210 nan 0.000 0.501 29 S N -0.615 115.140 115.700 0.091 0.000 2.629 29 S HA 0.055 4.526 4.470 0.001 0.000 0.236 29 S C 0.688 175.431 174.600 0.237 0.000 1.010 29 S CA -0.074 58.135 58.200 0.014 0.000 0.981 29 S CB 0.634 63.609 63.200 -0.376 0.000 0.919 29 S HN 0.263 nan 8.310 nan 0.000 0.514 30 S N 3.398 119.258 115.700 0.267 0.000 3.919 30 S HA 0.044 4.515 4.470 0.001 0.000 0.245 30 S C 1.514 176.152 174.600 0.063 0.000 1.344 30 S CA -0.639 57.657 58.200 0.161 0.000 0.896 30 S CB -0.447 62.807 63.200 0.089 0.000 1.557 30 S HN 0.653 nan 8.310 nan 0.000 0.468 31 H N 1.588 120.713 119.070 0.093 0.000 2.489 31 H HA 0.061 4.617 4.556 0.001 0.000 0.293 31 H C 0.688 176.051 175.328 0.058 0.000 1.066 31 H CA 0.794 56.877 56.048 0.059 0.000 1.305 31 H CB 0.038 29.820 29.762 0.032 0.000 1.386 31 H HN 0.519 nan 8.280 nan 0.000 0.551 32 E N 1.374 121.438 120.200 -0.228 0.000 2.502 32 E HA -0.014 4.337 4.350 0.001 0.000 0.194 32 E C 0.395 177.000 176.600 0.007 0.000 1.062 32 E CA 0.017 56.370 56.400 -0.080 0.000 0.867 32 E CB 0.095 29.710 29.700 -0.140 0.000 0.888 32 E HN 0.519 nan 8.360 nan 0.000 0.510 33 K N 0.893 121.316 120.400 0.037 0.000 3.088 33 K HA -0.187 4.134 4.320 0.001 0.000 0.273 33 K C -0.057 176.634 176.600 0.151 0.000 1.111 33 K CA 1.144 57.487 56.287 0.094 0.000 0.803 33 K CB -1.173 31.377 32.500 0.082 0.000 1.226 33 K HN 0.176 nan 8.250 nan 0.000 0.485 34 D N -0.981 119.499 120.400 0.133 0.000 2.431 34 D HA 0.180 4.820 4.640 0.001 0.000 0.213 34 D C 1.072 177.486 176.300 0.188 0.000 1.130 34 D CA 0.456 54.577 54.000 0.201 0.000 0.834 34 D CB 0.329 41.174 40.800 0.075 0.000 0.985 34 D HN 0.296 nan 8.370 nan 0.000 0.504 35 G N 0.523 109.390 108.800 0.112 0.000 2.189 35 G HA2 -0.345 3.616 3.960 0.001 0.000 0.267 35 G HA3 -0.345 3.616 3.960 0.001 0.000 0.267 35 G C 0.237 174.954 174.900 -0.305 0.000 0.975 35 G CA 0.440 45.441 45.100 -0.165 0.000 0.644 35 G HN 0.463 nan 8.290 nan 0.000 0.537 36 K N -0.311 119.996 120.400 -0.156 0.000 2.126 36 K HA 0.624 4.945 4.320 0.001 0.000 0.257 36 K C 0.979 177.412 176.600 -0.279 0.000 1.007 36 K CA -0.751 55.407 56.287 -0.214 0.000 0.928 36 K CB 0.962 33.378 32.500 -0.141 0.000 1.013 36 K HN 0.179 nan 8.250 nan 0.000 0.473 37 L N 1.168 122.178 121.223 -0.354 0.000 2.464 37 L HA 0.145 4.486 4.340 0.001 0.000 0.264 37 L C 0.780 177.651 176.870 0.002 0.000 1.199 37 L CA 0.207 54.867 54.840 -0.300 0.000 0.818 37 L CB 0.691 42.580 42.059 -0.284 0.000 1.102 37 L HN 0.829 nan 8.230 nan 0.000 0.473 38 T N -2.370 112.376 114.554 0.321 0.000 2.887 38 T HA 0.428 4.779 4.350 0.001 0.000 0.292 38 T C -2.218 172.658 174.700 0.293 0.000 1.087 38 T CA -1.702 60.587 62.100 0.314 0.000 1.009 38 T CB 1.760 70.875 68.868 0.412 0.000 1.203 38 T HN 0.239 nan 8.240 nan 0.000 0.518 39 P HA -0.001 nan 4.420 nan 0.000 0.218 39 P C 1.200 178.591 177.300 0.152 0.000 1.148 39 P CA 0.611 63.806 63.100 0.157 0.000 0.822 39 P CB -0.125 31.653 31.700 0.130 0.000 0.784 40 F N -0.396 119.594 119.950 0.067 0.000 2.095 40 F HA -0.158 4.370 4.527 0.001 0.000 0.298 40 F C 1.301 177.108 175.800 0.012 0.000 1.104 40 F CA 1.237 59.230 58.000 -0.011 0.000 1.232 40 F CB -0.991 37.934 39.000 -0.126 0.000 0.987 40 F HN -0.018 nan 8.300 nan 0.000 0.475 44 H N -0.433 118.359 119.070 -0.462 0.000 2.289 44 H HA -0.166 4.391 4.556 0.001 0.000 0.296 44 H C 1.718 176.865 175.328 -0.302 0.000 1.091 44 H CA 3.052 58.771 56.048 -0.548 0.000 1.274 44 H CB -0.333 28.830 29.762 -0.998 0.000 1.364 44 H HN 0.605 nan 8.280 nan 0.000 0.490 45 Y N -0.410 119.824 120.300 -0.111 0.000 2.184 45 Y HA -0.055 4.496 4.550 0.001 0.000 0.290 45 Y C 2.725 178.596 175.900 -0.048 0.000 1.129 45 Y CA 0.978 59.023 58.100 -0.090 0.000 1.144 45 Y CB -0.037 38.464 38.460 0.068 0.000 0.995 45 Y HN 0.174 nan 8.280 nan 0.000 0.513 46 I N -0.179 120.473 120.570 0.136 0.000 2.361 46 I HA -0.311 3.860 4.170 0.001 0.000 0.251 46 I C 2.463 178.630 176.117 0.084 0.000 1.133 46 I CA 1.542 62.895 61.300 0.089 0.000 1.413 46 I CB -0.493 37.546 38.000 0.065 0.000 1.073 46 I HN 0.252 nan 8.210 nan 0.000 0.424 47 S N 0.919 116.665 115.700 0.078 0.000 2.399 47 S HA -0.180 4.291 4.470 0.001 0.000 0.231 47 S C 2.038 176.800 174.600 0.270 0.000 1.022 47 S CA 0.848 59.155 58.200 0.178 0.000 0.983 47 S CB -0.336 62.939 63.200 0.125 0.000 0.803 47 S HN 0.306 nan 8.310 nan 0.000 0.480 48 R N 1.563 122.155 120.500 0.153 0.000 2.193 48 R HA 0.396 4.736 4.340 0.001 0.000 0.213 48 R C 2.442 178.838 176.300 0.160 0.000 1.055 48 R CA 0.961 57.179 56.100 0.197 0.000 0.995 48 R CB -0.962 29.404 30.300 0.110 0.000 0.893 48 R HN 0.582 nan 8.270 nan 0.000 0.459 49 A N 0.455 123.339 122.820 0.105 0.000 1.897 49 A HA -0.038 4.283 4.320 0.001 0.000 0.215 49 A C 2.043 179.623 177.584 -0.008 0.000 1.181 49 A CA 0.934 53.000 52.037 0.048 0.000 0.620 49 A CB -0.393 18.624 19.000 0.028 0.000 0.821 49 A HN 0.190 nan 8.150 nan 0.000 0.443 50 I N 0.084 120.647 120.570 -0.011 0.000 2.264 50 I HA -0.221 3.950 4.170 0.001 0.000 0.248 50 I C 2.431 178.388 176.117 -0.267 0.000 1.111 50 I CA 1.177 62.383 61.300 -0.156 0.000 1.382 50 I CB -0.431 37.533 38.000 -0.060 0.000 1.060 50 I HN 0.403 nan 8.210 nan 0.000 0.418 51 G N -0.438 108.324 108.800 -0.064 0.000 2.776 51 G HA2 -0.130 3.830 3.960 0.001 0.000 0.209 51 G HA3 -0.130 3.830 3.960 0.001 0.000 0.209 51 G C 0.728 175.724 174.900 0.160 0.000 1.145 51 G CA 0.085 45.154 45.100 -0.051 0.000 0.791 51 G HN 0.463 nan 8.290 nan 0.000 0.530 52 Q N -1.839 118.002 119.800 0.068 0.000 2.493 52 Q HA -0.152 4.189 4.340 0.001 0.000 0.260 52 Q C 0.404 176.501 176.000 0.161 0.000 0.873 52 Q CA 0.506 56.372 55.803 0.106 0.000 1.150 52 Q CB -2.575 26.261 28.738 0.165 0.000 1.393 52 Q HN 0.367 nan 8.270 nan 0.000 0.607 53 V N 0.633 120.643 119.914 0.160 0.000 2.585 53 V HA 0.185 4.305 4.120 0.001 0.000 0.296 53 V C 2.024 178.178 176.094 0.100 0.000 1.035 53 V CA 1.355 63.748 62.300 0.154 0.000 1.084 53 V CB 1.283 33.190 31.823 0.140 0.000 0.953 53 V HN 0.511 nan 8.190 nan 0.000 0.483 54 G N 4.595 113.449 108.800 0.090 0.000 2.418 54 G HA2 -0.071 3.890 3.960 0.001 0.000 0.217 54 G HA3 -0.071 3.890 3.960 0.001 0.000 0.217 54 G C 0.241 175.162 174.900 0.035 0.000 1.158 54 G CA 0.767 45.905 45.100 0.062 0.000 0.771 54 G HN 0.522 nan 8.290 nan 0.000 0.545 55 L N -0.191 121.039 121.223 0.012 0.000 2.470 55 L HA 0.612 4.953 4.340 0.001 0.000 0.268 55 L C -1.344 175.512 176.870 -0.023 0.000 0.964 55 L CA -0.857 53.977 54.840 -0.009 0.000 0.839 55 L CB 2.011 44.059 42.059 -0.018 0.000 1.276 55 L HN 0.004 nan 8.230 nan 0.000 0.403 56 I N 6.150 126.721 120.570 0.002 0.000 2.339 56 I HA 0.403 4.573 4.170 0.001 0.000 0.290 56 I C -0.594 175.523 176.117 0.001 0.000 0.994 56 I CA -0.572 60.746 61.300 0.029 0.000 1.191 56 I CB 1.457 39.499 38.000 0.071 0.000 1.343 56 I HN 0.404 nan 8.210 nan 0.000 0.458 57 I N 7.455 128.033 120.570 0.012 0.000 2.312 57 I HA 0.227 4.398 4.170 0.001 0.000 0.290 57 I C 0.365 176.481 176.117 -0.001 0.000 1.008 57 I CA -0.584 60.710 61.300 -0.011 0.000 1.226 57 I CB 1.246 39.275 38.000 0.048 0.000 1.371 57 I HN 0.150 nan 8.210 nan 0.000 0.468 58 V N 6.890 126.714 119.914 -0.150 0.000 2.740 58 V HA -0.024 4.097 4.120 0.001 0.000 0.303 58 V C 1.080 177.162 176.094 -0.020 0.000 1.054 58 V CA -0.531 61.636 62.300 -0.222 0.000 1.106 58 V CB 0.337 31.961 31.823 -0.333 0.000 0.957 58 V HN 0.874 nan 8.190 nan 0.000 0.486 59 E N 3.938 124.244 120.200 0.178 0.000 2.485 59 E HA 0.114 4.465 4.350 0.001 0.000 0.266 59 E C 0.302 176.929 176.600 0.045 0.000 1.090 59 E CA -0.108 56.382 56.400 0.151 0.000 0.987 59 E CB 0.438 30.262 29.700 0.207 0.000 0.974 59 E HN 0.832 nan 8.360 nan 0.000 0.455 60 A N 2.677 125.529 122.820 0.053 0.000 2.572 60 A HA 0.047 4.368 4.320 0.001 0.000 0.256 60 A C -0.292 177.289 177.584 -0.005 0.000 1.041 60 A CA 0.362 52.429 52.037 0.050 0.000 0.790 60 A CB -0.260 18.809 19.000 0.115 0.000 0.947 60 A HN 0.468 nan 8.150 nan 0.000 0.518 61 S N 1.936 117.607 115.700 -0.048 0.000 2.530 61 S HA 0.569 5.040 4.470 0.001 0.000 0.322 61 S C 0.335 174.893 174.600 -0.070 0.000 1.085 61 S CA -0.037 58.123 58.200 -0.067 0.000 1.096 61 S CB 1.460 64.585 63.200 -0.125 0.000 0.988 61 S HN 1.282 nan 8.310 nan 0.000 0.466 62 A N 2.309 125.127 122.820 -0.003 0.000 2.488 62 A HA 0.289 4.610 4.320 0.001 0.000 0.249 62 A C 1.345 178.969 177.584 0.067 0.000 1.083 62 A CA -0.413 51.635 52.037 0.017 0.000 0.768 62 A CB -0.064 18.990 19.000 0.090 0.000 1.017 62 A HN 1.199 nan 8.150 nan 0.000 0.496 63 V N 0.492 120.328 119.914 -0.131 0.000 3.306 63 V HA 0.153 4.273 4.120 0.001 0.000 0.264 63 V C 0.552 176.645 176.094 -0.002 0.000 1.149 63 V CA 1.072 63.278 62.300 -0.158 0.000 1.143 63 V CB -0.913 30.548 31.823 -0.603 0.000 0.767 63 V HN 0.828 nan 8.190 nan 0.000 0.476 64 N N 0.254 118.917 118.700 -0.062 0.000 2.324 64 N HA 0.339 5.079 4.740 0.001 0.000 0.285 64 N C -2.546 172.658 175.510 -0.510 0.000 1.076 64 N CA -1.172 51.756 53.050 -0.203 0.000 0.864 64 N CB 2.617 41.028 38.487 -0.126 0.000 1.632 64 N HN -0.121 nan 8.380 nan 0.000 0.478 65 P HA -0.145 nan 4.420 nan 0.000 0.218 65 P C 0.739 177.706 177.300 -0.555 0.000 1.148 65 P CA 1.356 63.719 63.100 -1.228 0.000 0.822 65 P CB 0.527 31.423 31.700 -1.340 0.000 0.784 66 Q N 0.016 119.599 119.800 -0.362 0.000 2.415 66 Q HA 0.155 4.495 4.340 0.001 0.000 0.206 66 Q C 1.669 177.535 176.000 -0.225 0.000 0.946 66 Q CA 0.588 56.290 55.803 -0.169 0.000 0.951 66 Q CB -1.072 27.689 28.738 0.039 0.000 1.026 66 Q HN 0.187 nan 8.270 nan 0.000 0.510 67 G N -0.763 107.732 108.800 -0.508 0.000 3.233 67 G HA2 0.098 4.059 3.960 0.001 0.000 0.234 67 G HA3 0.098 4.059 3.960 0.001 0.000 0.234 67 G C 0.086 174.724 174.900 -0.437 0.000 1.137 67 G CA -0.456 44.079 45.100 -0.943 0.000 0.763 67 G HN 0.113 nan 8.290 nan 0.000 0.549 68 R N -0.278 120.065 120.500 -0.261 0.000 2.641 68 R HA 0.337 4.677 4.340 0.001 0.000 0.269 68 R C 1.022 177.261 176.300 -0.102 0.000 1.074 68 R CA -0.334 55.690 56.100 -0.126 0.000 1.133 68 R CB 1.077 31.352 30.300 -0.043 0.000 1.029 68 R HN 0.091 nan 8.270 nan 0.000 0.488 69 I N 0.129 120.657 120.570 -0.070 0.000 2.277 69 I HA -0.124 4.047 4.170 0.001 0.000 0.243 69 I C 1.276 177.427 176.117 0.057 0.000 1.094 69 I CA 1.070 62.360 61.300 -0.016 0.000 1.393 69 I CB -0.022 37.988 38.000 0.017 0.000 1.078 69 I HN 0.693 nan 8.210 nan 0.000 0.417 70 T N -2.773 111.842 114.554 0.103 0.000 2.901 70 T HA 0.215 4.565 4.350 0.001 0.000 0.293 70 T C 0.055 174.814 174.700 0.099 0.000 1.084 70 T CA -0.615 61.553 62.100 0.113 0.000 1.008 70 T CB 1.827 70.810 68.868 0.191 0.000 1.170 70 T HN 0.184 nan 8.240 nan 0.000 0.509 71 D N -0.062 120.386 120.400 0.080 0.000 2.378 71 D HA -0.049 4.592 4.640 0.001 0.000 0.227 71 D C 1.096 177.466 176.300 0.117 0.000 1.012 71 D CA 0.551 54.600 54.000 0.082 0.000 0.905 71 D CB -0.120 40.715 40.800 0.058 0.000 0.895 71 D HN 0.673 nan 8.370 nan 0.000 0.532 72 Q N 0.003 119.889 119.800 0.144 0.000 2.198 72 Q HA 0.109 4.450 4.340 0.001 0.000 0.209 72 Q C -0.498 175.599 176.000 0.161 0.000 0.848 72 Q CA -0.311 55.588 55.803 0.159 0.000 0.974 72 Q CB 0.556 29.401 28.738 0.178 0.000 1.115 72 Q HN 0.267 nan 8.270 nan 0.000 0.494 73 D N 0.768 121.253 120.400 0.141 0.000 2.344 73 D HA 0.177 4.818 4.640 0.001 0.000 0.244 73 D C 0.211 176.548 176.300 0.062 0.000 1.134 73 D CA -0.051 54.002 54.000 0.088 0.000 0.930 73 D CB 1.048 41.891 40.800 0.072 0.000 1.175 73 D HN 0.024 nan 8.370 nan 0.000 0.437 74 L N 0.509 121.733 121.223 0.002 0.000 2.452 74 L HA 0.446 4.787 4.340 0.001 0.000 0.267 74 L C 1.115 177.898 176.870 -0.144 0.000 1.188 74 L CA -0.024 54.746 54.840 -0.117 0.000 0.821 74 L CB 0.605 42.616 42.059 -0.080 0.000 1.102 74 L HN 0.368 nan 8.230 nan 0.000 0.470 75 G N 1.313 109.812 108.800 -0.501 0.000 2.605 75 G HA2 0.622 4.583 3.960 0.001 0.000 0.296 75 G HA3 0.622 4.583 3.960 0.001 0.000 0.296 75 G C -0.697 173.618 174.900 -0.976 0.000 1.304 75 G CA -0.309 44.349 45.100 -0.736 0.000 0.941 75 G HN 0.636 nan 8.290 nan 0.000 0.475 76 I N 0.366 120.637 120.570 -0.498 0.000 3.578 76 I HA 0.236 4.406 4.170 0.001 0.000 0.321 76 I C 0.658 176.788 176.117 0.022 0.000 1.510 76 I CA -0.697 60.487 61.300 -0.193 0.000 1.002 76 I CB 0.086 38.017 38.000 -0.114 0.000 1.427 76 I HN 0.692 nan 8.210 nan 0.000 0.575 77 W N 0.866 122.246 121.300 0.132 0.000 3.139 77 W HA 0.447 5.107 4.660 0.001 0.000 0.260 77 W C 0.450 177.041 176.519 0.119 0.000 1.312 77 W CA -0.202 57.194 57.345 0.085 0.000 1.606 77 W CB -0.458 29.021 29.460 0.032 0.000 1.118 77 W HN 0.160 nan 8.180 nan 0.000 0.675 78 S N 0.424 116.122 115.700 -0.002 0.000 2.548 78 S HA 0.224 4.695 4.470 0.001 0.000 0.286 78 S C 0.522 175.033 174.600 -0.149 0.000 1.098 78 S CA -0.493 57.628 58.200 -0.133 0.000 0.930 78 S CB 1.292 64.229 63.200 -0.437 0.000 1.070 78 S HN 0.002 nan 8.310 nan 0.000 0.480 79 D N 2.087 122.432 120.400 -0.091 0.000 2.309 79 D HA -0.033 4.608 4.640 0.001 0.000 0.212 79 D C 1.336 177.562 176.300 -0.124 0.000 0.968 79 D CA 0.950 54.911 54.000 -0.065 0.000 0.882 79 D CB 0.124 40.903 40.800 -0.035 0.000 0.918 79 D HN 0.711 nan 8.370 nan 0.000 0.503 80 E N -0.262 119.788 120.200 -0.250 0.000 2.268 80 E HA -0.142 4.208 4.350 0.001 0.000 0.195 80 E C 1.399 177.808 176.600 -0.319 0.000 0.995 80 E CA 0.567 56.793 56.400 -0.289 0.000 0.836 80 E CB 0.040 29.528 29.700 -0.354 0.000 0.763 80 E HN 0.491 nan 8.360 nan 0.000 0.491 81 H N -0.085 118.860 119.070 -0.209 0.000 2.529 81 H HA 0.043 4.600 4.556 0.001 0.000 0.277 81 H C 2.049 177.315 175.328 -0.102 0.000 0.999 81 H CA 0.495 56.390 56.048 -0.256 0.000 1.256 81 H CB 0.122 29.719 29.762 -0.274 0.000 1.402 81 H HN 0.222 nan 8.280 nan 0.000 0.566 82 I N 0.817 121.437 120.570 0.083 0.000 2.179 82 I HA -0.257 3.914 4.170 0.001 0.000 0.242 82 I C 2.678 178.831 176.117 0.061 0.000 1.088 82 I CA 1.394 62.767 61.300 0.122 0.000 1.357 82 I CB -0.218 37.820 38.000 0.062 0.000 1.051 82 I HN 0.244 nan 8.210 nan 0.000 0.409 83 E N 1.384 121.577 120.200 -0.011 0.000 2.070 83 E HA -0.235 4.116 4.350 0.001 0.000 0.197 83 E C 2.259 178.831 176.600 -0.047 0.000 1.004 83 E CA 1.727 58.108 56.400 -0.031 0.000 0.805 83 E CB -0.309 29.361 29.700 -0.051 0.000 0.744 83 E HN 0.499 nan 8.360 nan 0.000 0.451 84 G N -0.032 108.706 108.800 -0.104 0.000 2.421 84 G HA2 -0.248 3.713 3.960 0.001 0.000 0.216 84 G HA3 -0.248 3.713 3.960 0.001 0.000 0.216 84 G C 1.398 176.230 174.900 -0.113 0.000 1.171 84 G CA 0.722 45.728 45.100 -0.157 0.000 0.775 84 G HN 0.327 nan 8.290 nan 0.000 0.543 85 F N 1.539 121.458 119.950 -0.051 0.000 2.216 85 F HA 0.003 4.531 4.527 0.001 0.000 0.300 85 F C 3.081 178.762 175.800 -0.198 0.000 1.085 85 F CA 0.459 58.408 58.000 -0.085 0.000 1.326 85 F CB 0.107 39.138 39.000 0.052 0.000 1.027 85 F HN 0.249 nan 8.300 nan 0.000 0.497 86 A N 0.264 123.107 122.820 0.040 0.000 1.933 86 A HA -0.194 4.126 4.320 0.001 0.000 0.218 86 A C 2.128 179.670 177.584 -0.070 0.000 1.175 86 A CA 1.510 53.515 52.037 -0.053 0.000 0.628 86 A CB -0.468 18.515 19.000 -0.027 0.000 0.814 86 A HN 0.308 nan 8.150 nan 0.000 0.444 87 K N -0.927 119.447 120.400 -0.043 0.000 2.057 87 K HA -0.060 4.260 4.320 0.001 0.000 0.206 87 K C 1.932 178.505 176.600 -0.044 0.000 1.050 87 K CA 1.263 57.526 56.287 -0.040 0.000 0.935 87 K CB -0.354 32.129 32.500 -0.028 0.000 0.715 87 K HN 0.389 nan 8.250 nan 0.000 0.439 88 L N 1.596 122.800 121.223 -0.033 0.000 2.017 88 L HA -0.187 4.153 4.340 0.001 0.000 0.208 88 L C 2.443 179.246 176.870 -0.112 0.000 1.073 88 L CA 2.255 57.081 54.840 -0.023 0.000 0.745 88 L CB -1.013 41.078 42.059 0.054 0.000 0.894 88 L HN 0.336 nan 8.230 nan 0.000 0.432 89 T N -3.222 111.185 114.554 -0.244 0.000 2.746 89 T HA -0.255 4.096 4.350 0.001 0.000 0.267 89 T C 1.794 176.384 174.700 -0.183 0.000 1.039 89 T CA 1.425 63.326 62.100 -0.332 0.000 1.142 89 T CB -0.640 67.889 68.868 -0.565 0.000 0.866 89 T HN 0.580 nan 8.240 nan 0.000 0.444 90 E N 1.079 121.198 120.200 -0.136 0.000 2.077 90 E HA -0.213 4.138 4.350 0.001 0.000 0.193 90 E C 2.464 179.023 176.600 -0.067 0.000 0.989 90 E CA 1.161 57.508 56.400 -0.089 0.000 0.800 90 E CB -0.179 29.480 29.700 -0.069 0.000 0.746 90 E HN 0.699 nan 8.360 nan 0.000 0.452 91 Q N -0.204 119.563 119.800 -0.055 0.000 2.123 91 Q HA -0.093 4.248 4.340 0.001 0.000 0.199 91 Q C 2.316 178.296 176.000 -0.033 0.000 0.966 91 Q CA 1.259 57.041 55.803 -0.036 0.000 0.845 91 Q CB 0.228 28.957 28.738 -0.015 0.000 0.907 91 Q HN 0.203 nan 8.270 nan 0.000 0.439 92 V N 1.352 121.243 119.914 -0.037 0.000 2.358 92 V HA -0.247 3.874 4.120 0.001 0.000 0.246 92 V C 1.957 178.027 176.094 -0.040 0.000 1.047 92 V CA 1.742 64.026 62.300 -0.026 0.000 1.035 92 V CB -0.323 31.484 31.823 -0.027 0.000 0.658 92 V HN 0.287 nan 8.190 nan 0.000 0.452 93 K N -0.287 120.079 120.400 -0.057 0.000 2.148 93 K HA -0.191 4.130 4.320 0.001 0.000 0.204 93 K C 2.120 178.691 176.600 -0.049 0.000 1.050 93 K CA 1.373 57.629 56.287 -0.052 0.000 0.942 93 K CB -0.139 32.325 32.500 -0.060 0.000 0.724 93 K HN 0.484 nan 8.250 nan 0.000 0.446 94 E N 0.586 120.754 120.200 -0.052 0.000 2.153 94 E HA -0.163 4.188 4.350 0.001 0.000 0.194 94 E C 1.671 178.231 176.600 -0.067 0.000 0.988 94 E CA 0.880 57.247 56.400 -0.055 0.000 0.811 94 E CB 0.259 29.928 29.700 -0.052 0.000 0.746 94 E HN 0.185 nan 8.360 nan 0.000 0.466 95 Q N -1.200 118.560 119.800 -0.067 0.000 2.444 95 Q HA 0.069 4.410 4.340 0.001 0.000 0.206 95 Q C 1.162 177.109 176.000 -0.088 0.000 0.948 95 Q CA 0.916 56.664 55.803 -0.091 0.000 0.946 95 Q CB 1.169 29.858 28.738 -0.082 0.000 1.027 95 Q HN 0.403 nan 8.270 nan 0.000 0.513 96 G N -0.149 108.614 108.800 -0.061 0.000 2.163 96 G HA2 -0.187 3.774 3.960 0.001 0.000 0.213 96 G HA3 -0.187 3.774 3.960 0.001 0.000 0.213 96 G C 0.184 175.070 174.900 -0.022 0.000 0.991 96 G CA 0.213 45.284 45.100 -0.048 0.000 0.653 96 G HN 0.267 nan 8.290 nan 0.000 0.518 97 S N 0.298 115.988 115.700 -0.016 0.000 2.681 97 S HA 0.770 5.241 4.470 0.001 0.000 0.299 97 S C 0.065 174.662 174.600 -0.004 0.000 1.113 97 S CA -0.804 57.398 58.200 0.002 0.000 1.013 97 S CB 1.870 65.079 63.200 0.015 0.000 1.076 97 S HN 0.283 nan 8.310 nan 0.000 0.534 98 K N 1.111 121.515 120.400 0.005 0.000 2.106 98 K HA 0.582 4.903 4.320 0.001 0.000 0.246 98 K C -0.628 175.970 176.600 -0.002 0.000 0.987 98 K CA -0.511 55.777 56.287 0.001 0.000 0.904 98 K CB 1.441 33.950 32.500 0.014 0.000 1.071 98 K HN 0.621 nan 8.250 nan 0.000 0.453 99 I N -0.386 120.184 120.570 -0.000 0.000 2.686 99 I HA 0.531 4.701 4.170 0.001 0.000 0.295 99 I C -0.595 175.591 176.117 0.114 0.000 1.114 99 I CA -0.425 60.890 61.300 0.026 0.000 1.038 99 I CB 2.180 40.159 38.000 -0.034 0.000 1.238 99 I HN 0.660 nan 8.210 nan 0.000 0.420 100 G N 6.308 115.152 108.800 0.073 0.000 2.730 100 G HA2 0.714 4.674 3.960 0.001 0.000 0.289 100 G HA3 0.714 4.674 3.960 0.001 0.000 0.289 100 G C -1.991 172.727 174.900 -0.303 0.000 1.341 100 G CA -0.641 44.417 45.100 -0.069 0.000 0.932 100 G HN 0.649 nan 8.290 nan 0.000 0.481 101 I N -0.658 119.496 120.570 -0.693 0.000 2.686 101 I HA 0.448 4.618 4.170 0.001 0.000 0.295 101 I C -0.787 175.019 176.117 -0.518 0.000 1.114 101 I CA -0.843 59.938 61.300 -0.865 0.000 1.038 101 I CB 2.407 39.333 38.000 -1.790 0.000 1.238 101 I HN 0.501 nan 8.210 nan 0.000 0.420 102 Q N 7.503 127.104 119.800 -0.331 0.000 2.360 102 Q HA 0.450 4.791 4.340 0.001 0.000 0.254 102 Q C -1.611 174.302 176.000 -0.145 0.000 0.975 102 Q CA -0.687 55.010 55.803 -0.177 0.000 0.912 102 Q CB 1.082 29.761 28.738 -0.098 0.000 1.212 102 Q HN 0.638 nan 8.270 nan 0.000 0.452 103 L N 3.207 124.374 121.223 -0.094 0.000 2.319 103 L HA 0.623 4.964 4.340 0.001 0.000 0.280 103 L C -0.096 176.878 176.870 0.173 0.000 1.099 103 L CA -0.413 54.409 54.840 -0.030 0.000 0.828 103 L CB 0.944 43.022 42.059 0.032 0.000 1.150 103 L HN 0.685 nan 8.230 nan 0.000 0.442 104 A N 2.999 125.850 122.820 0.053 0.000 2.566 104 A HA 0.737 5.058 4.320 0.001 0.000 0.292 104 A C -1.487 176.125 177.584 0.047 0.000 1.112 104 A CA -0.472 51.652 52.037 0.144 0.000 0.707 104 A CB 1.876 20.931 19.000 0.092 0.000 1.302 104 A HN 0.744 nan 8.150 nan 0.000 0.409 105 H N 0.712 119.822 119.070 0.066 0.000 3.149 105 H HA 0.539 5.095 4.556 0.001 0.000 0.334 105 H C 0.330 175.675 175.328 0.028 0.000 1.000 105 H CA 0.146 56.221 56.048 0.045 0.000 1.415 105 H CB 1.846 31.715 29.762 0.177 0.000 1.819 105 H HN 0.788 nan 8.280 nan 0.000 0.486 106 A N 3.693 126.513 122.820 0.000 0.000 2.168 106 A HA 0.207 4.527 4.320 0.001 0.000 0.215 106 A C 1.719 179.510 177.584 0.346 0.000 1.152 106 A CA 1.253 53.299 52.037 0.016 0.000 0.716 106 A CB -0.586 18.327 19.000 -0.145 0.000 0.794 106 A HN 1.180 nan 8.150 nan 0.000 0.465 107 G N 0.717 109.838 108.800 0.534 0.000 2.634 107 G HA2 -0.459 3.501 3.960 0.001 0.000 0.309 107 G HA3 -0.459 3.501 3.960 0.001 0.000 0.309 107 G C 1.042 176.073 174.900 0.220 0.000 1.265 107 G CA 1.260 46.589 45.100 0.381 0.000 0.998 107 G HN 1.166 nan 8.290 nan 0.000 0.551 108 R N 0.854 121.434 120.500 0.132 0.000 2.316 108 R HA 0.160 4.501 4.340 0.001 0.000 0.202 108 R C 1.708 178.035 176.300 0.046 0.000 1.029 108 R CA 1.648 57.787 56.100 0.064 0.000 1.018 108 R CB -0.167 30.156 30.300 0.037 0.000 0.888 108 R HN 0.482 nan 8.270 nan 0.000 0.471 109 K N 0.896 121.333 120.400 0.061 0.000 2.387 109 K HA 0.238 4.558 4.320 0.001 0.000 0.198 109 K C 0.003 176.637 176.600 0.057 0.000 1.022 109 K CA 0.042 56.322 56.287 -0.013 0.000 1.128 109 K CB 1.016 33.480 32.500 -0.059 0.000 0.853 109 K HN 0.200 nan 8.250 nan 0.000 0.523 110 A N 2.065 124.920 122.820 0.060 0.000 2.488 110 A HA 0.031 4.352 4.320 0.001 0.000 0.249 110 A C -0.282 177.308 177.584 0.011 0.000 1.083 110 A CA -0.022 52.028 52.037 0.022 0.000 0.768 110 A CB 0.007 19.012 19.000 0.008 0.000 1.017 110 A HN 0.275 nan 8.150 nan 0.000 0.496 111 E N 2.575 122.783 120.200 0.012 0.000 2.427 111 E HA 0.391 4.742 4.350 0.001 0.000 0.259 111 E C -0.942 175.659 176.600 0.002 0.000 1.267 111 E CA 0.071 56.477 56.400 0.010 0.000 1.425 111 E CB 0.106 29.817 29.700 0.017 0.000 1.482 111 E HN 0.601 nan 8.360 nan 0.000 0.460 112 L N 1.180 122.397 121.223 -0.010 0.000 2.301 112 L HA 0.377 4.718 4.340 0.001 0.000 0.264 112 L C 0.365 177.220 176.870 -0.024 0.000 1.016 112 L CA -1.394 53.435 54.840 -0.018 0.000 0.821 112 L CB 1.468 43.507 42.059 -0.032 0.000 1.346 112 L HN 0.192 nan 8.230 nan 0.000 0.429 113 E N 1.091 121.278 120.200 -0.022 0.000 2.343 113 E HA 0.601 4.951 4.350 0.001 0.000 0.269 113 E C 0.211 176.791 176.600 -0.033 0.000 1.047 113 E CA -0.188 56.198 56.400 -0.024 0.000 0.874 113 E CB 1.112 30.803 29.700 -0.015 0.000 1.033 113 E HN 0.761 nan 8.360 nan 0.000 0.409 114 G N 2.160 110.936 108.800 -0.040 0.000 2.712 114 G HA2 -0.163 3.798 3.960 0.001 0.000 0.683 114 G HA3 -0.163 3.798 3.960 0.001 0.000 0.683 114 G C -1.091 173.750 174.900 -0.098 0.000 1.320 114 G CA -0.487 44.584 45.100 -0.049 0.000 0.847 114 G HN 0.602 nan 8.290 nan 0.000 0.553 115 D N 0.186 120.504 120.400 -0.135 0.000 2.488 115 D HA 0.419 5.059 4.640 0.001 0.000 0.238 115 D C 1.215 177.223 176.300 -0.486 0.000 1.138 115 D CA 1.154 54.965 54.000 -0.314 0.000 0.873 115 D CB 0.658 41.233 40.800 -0.376 0.000 1.183 115 D HN 0.832 nan 8.370 nan 0.000 0.458 116 I N -1.859 118.374 120.570 -0.562 0.000 2.797 116 I HA 0.649 4.820 4.170 0.001 0.000 0.307 116 I C -0.805 174.870 176.117 -0.736 0.000 1.033 116 I CA -0.976 60.050 61.300 -0.456 0.000 1.071 116 I CB 1.500 39.413 38.000 -0.144 0.000 1.255 116 I HN -0.014 nan 8.210 nan 0.000 0.445 117 F N 2.152 122.143 119.950 0.069 0.000 2.556 117 F HA 0.927 5.455 4.527 0.001 0.000 0.327 117 F C 0.358 176.169 175.800 0.017 0.000 1.059 117 F CA -0.541 57.482 58.000 0.038 0.000 0.953 117 F CB 2.070 41.096 39.000 0.042 0.000 1.227 117 F HN 0.837 nan 8.300 nan 0.000 0.478 118 A N 1.357 124.256 122.820 0.131 0.000 2.586 118 A HA 0.614 4.935 4.320 0.001 0.000 0.290 118 A C -2.451 175.008 177.584 -0.208 0.000 1.086 118 A CA -1.114 50.906 52.037 -0.029 0.000 0.665 118 A CB 0.879 19.838 19.000 -0.068 0.000 1.279 118 A HN 0.395 nan 8.150 nan 0.000 0.423 119 P HA 0.032 nan 4.420 nan 0.000 0.218 119 P C 0.445 177.500 177.300 -0.408 0.000 1.149 119 P CA 1.200 63.751 63.100 -0.915 0.000 0.817 119 P CB 0.256 30.952 31.700 -1.673 0.000 0.785 120 S N -1.325 114.194 115.700 -0.301 0.000 2.564 120 S HA 0.579 5.050 4.470 0.001 0.000 0.274 120 S C -0.512 173.997 174.600 -0.152 0.000 1.124 120 S CA -0.553 57.531 58.200 -0.193 0.000 0.869 120 S CB 1.928 64.993 63.200 -0.226 0.000 1.105 120 S HN 0.089 nan 8.310 nan 0.000 0.472 121 A N 2.382 125.139 122.820 -0.105 0.000 3.026 121 A HA 0.513 4.834 4.320 0.001 0.000 0.272 121 A C -0.305 177.224 177.584 -0.092 0.000 1.782 121 A CA 0.049 52.036 52.037 -0.083 0.000 1.451 121 A CB -1.140 17.828 19.000 -0.054 0.000 1.081 121 A HN 0.641 nan 8.150 nan 0.000 0.611 122 I N 1.378 121.880 120.570 -0.114 0.000 2.478 122 I HA 0.436 4.607 4.170 0.001 0.000 0.287 122 I C 0.568 176.643 176.117 -0.070 0.000 1.042 122 I CA -0.525 60.707 61.300 -0.113 0.000 1.067 122 I CB 1.939 39.820 38.000 -0.198 0.000 1.233 122 I HN 0.447 nan 8.210 nan 0.000 0.431 123 A N 4.630 127.425 122.820 -0.042 0.000 2.386 123 A HA 0.204 4.525 4.320 0.001 0.000 0.248 123 A C 0.651 178.249 177.584 0.023 0.000 1.082 123 A CA -0.047 51.992 52.037 0.002 0.000 0.789 123 A CB 0.132 19.134 19.000 0.003 0.000 1.025 123 A HN 0.791 nan 8.150 nan 0.000 0.490 124 F N 1.309 121.217 119.950 -0.070 0.000 2.134 124 F HA -0.014 4.513 4.527 0.001 0.000 0.299 124 F C 0.670 176.418 175.800 -0.086 0.000 1.097 124 F CA 2.257 60.200 58.000 -0.096 0.000 1.264 124 F CB 0.061 39.007 39.000 -0.091 0.000 1.001 124 F HN 0.754 nan 8.300 nan 0.000 0.479 125 D N -2.031 118.251 120.400 -0.197 0.000 2.779 125 D HA 0.108 4.749 4.640 0.001 0.000 0.331 125 D C 0.220 176.501 176.300 -0.032 0.000 1.331 125 D CA -0.407 53.460 54.000 -0.223 0.000 0.866 125 D CB 0.235 40.864 40.800 -0.284 0.000 1.409 125 D HN -0.061 nan 8.370 nan 0.000 0.486 126 E N -0.955 119.236 120.200 -0.015 0.000 2.409 126 E HA -0.052 4.299 4.350 0.001 0.000 0.198 126 E C 1.056 177.672 176.600 0.027 0.000 1.024 126 E CA 1.018 57.420 56.400 0.002 0.000 0.861 126 E CB -0.009 29.687 29.700 -0.007 0.000 0.788 126 E HN 0.283 nan 8.360 nan 0.000 0.521 127 Q N -0.364 119.472 119.800 0.060 0.000 2.319 127 Q HA 0.223 4.564 4.340 0.001 0.000 0.202 127 Q C 0.066 176.117 176.000 0.086 0.000 0.896 127 Q CA 0.187 56.033 55.803 0.071 0.000 0.942 127 Q CB 0.938 29.731 28.738 0.092 0.000 1.083 127 Q HN 0.047 nan 8.270 nan 0.000 0.510 128 S N 0.436 116.198 115.700 0.103 0.000 2.638 128 S HA 0.693 5.164 4.470 0.001 0.000 0.298 128 S C -0.202 174.429 174.600 0.052 0.000 1.111 128 S CA -0.729 57.533 58.200 0.105 0.000 1.027 128 S CB 1.797 65.113 63.200 0.193 0.000 1.064 128 S HN 0.304 nan 8.310 nan 0.000 0.525 129 A N 1.523 124.361 122.820 0.030 0.000 2.407 129 A HA 0.509 4.830 4.320 0.001 0.000 0.248 129 A C 0.355 177.932 177.584 -0.011 0.000 1.082 129 A CA -0.303 51.732 52.037 -0.003 0.000 0.785 129 A CB -0.211 18.773 19.000 -0.025 0.000 1.020 129 A HN 0.664 nan 8.150 nan 0.000 0.489 130 T N 4.849 119.386 114.554 -0.029 0.000 2.814 130 T HA 0.436 4.786 4.350 0.001 0.000 0.297 130 T C -2.010 172.647 174.700 -0.073 0.000 0.956 130 T CA -0.408 61.668 62.100 -0.041 0.000 1.123 130 T CB 0.507 69.350 68.868 -0.041 0.000 0.902 130 T HN 0.626 nan 8.240 nan 0.000 0.528 131 P HA 0.308 nan 4.420 nan 0.000 0.276 131 P C -0.727 176.490 177.300 -0.138 0.000 1.261 131 P CA -0.520 62.502 63.100 -0.130 0.000 0.800 131 P CB 0.701 32.349 31.700 -0.087 0.000 1.066 132 V N 1.211 120.996 119.914 -0.214 0.000 2.465 132 V HA 0.131 4.252 4.120 0.001 0.000 0.279 132 V C 1.101 177.199 176.094 0.007 0.000 1.045 132 V CA -0.332 61.894 62.300 -0.124 0.000 0.938 132 V CB 0.588 32.291 31.823 -0.200 0.000 0.986 132 V HN 0.667 nan 8.190 nan 0.000 0.467 136 A N 0.758 123.611 122.820 0.055 0.000 1.940 136 A HA -0.057 4.263 4.320 0.001 0.000 0.219 136 A C 1.899 179.510 177.584 0.045 0.000 1.176 136 A CA 1.986 54.083 52.037 0.100 0.000 0.631 136 A CB -1.074 18.022 19.000 0.159 0.000 0.814 136 A HN 0.917 nan 8.150 nan 0.000 0.446 137 E N -0.446 119.768 120.200 0.023 0.000 2.077 137 E HA -0.255 4.096 4.350 0.001 0.000 0.193 137 E C 2.030 178.607 176.600 -0.037 0.000 0.989 137 E CA 1.580 57.982 56.400 0.004 0.000 0.800 137 E CB -0.053 29.647 29.700 0.000 0.000 0.746 137 E HN 0.486 nan 8.360 nan 0.000 0.452 138 K N 0.245 120.602 120.400 -0.072 0.000 2.097 138 K HA -0.095 4.225 4.320 0.001 0.000 0.205 138 K C 1.875 178.381 176.600 -0.157 0.000 1.050 138 K CA 1.044 57.249 56.287 -0.136 0.000 0.938 138 K CB -0.297 32.087 32.500 -0.193 0.000 0.718 138 K HN -0.003 nan 8.250 nan 0.000 0.442 139 V N 1.268 121.066 119.914 -0.195 0.000 2.295 139 V HA -0.268 3.853 4.120 0.001 0.000 0.246 139 V C 2.089 178.077 176.094 -0.177 0.000 1.049 139 V CA 2.131 64.211 62.300 -0.367 0.000 1.024 139 V CB -0.422 30.968 31.823 -0.721 0.000 0.648 139 V HN 0.351 nan 8.190 nan 0.000 0.447 140 K N -0.243 120.111 120.400 -0.077 0.000 2.097 140 K HA -0.179 4.142 4.320 0.001 0.000 0.205 140 K C 2.131 178.744 176.600 0.022 0.000 1.050 140 K CA 1.520 57.820 56.287 0.020 0.000 0.938 140 K CB -0.178 32.358 32.500 0.059 0.000 0.718 140 K HN 0.552 nan 8.250 nan 0.000 0.442 141 E N -0.019 120.176 120.200 -0.008 0.000 2.106 141 E HA -0.124 4.226 4.350 0.001 0.000 0.192 141 E C 1.815 178.428 176.600 0.022 0.000 0.984 141 E CA 1.387 57.783 56.400 -0.006 0.000 0.806 141 E CB 0.032 29.707 29.700 -0.042 0.000 0.750 141 E HN 0.253 nan 8.360 nan 0.000 0.458 142 T N 0.519 115.097 114.554 0.039 0.000 2.821 142 T HA -0.101 4.250 4.350 0.001 0.000 0.267 142 T C 2.077 176.925 174.700 0.247 0.000 1.046 142 T CA 0.772 62.955 62.100 0.138 0.000 1.139 142 T CB -0.128 68.834 68.868 0.157 0.000 0.871 142 T HN -0.022 nan 8.240 nan 0.000 0.454 143 V N 1.804 121.831 119.914 0.188 0.000 2.287 143 V HA -0.188 3.932 4.120 0.001 0.000 0.248 143 V C 2.782 178.934 176.094 0.096 0.000 1.053 143 V CA 1.527 63.873 62.300 0.076 0.000 1.027 143 V CB -0.576 31.254 31.823 0.010 0.000 0.646 143 V HN 0.412 nan 8.190 nan 0.000 0.447 144 Q N -0.254 119.589 119.800 0.071 0.000 2.170 144 Q HA -0.206 4.135 4.340 0.001 0.000 0.203 144 Q C 2.188 178.220 176.000 0.053 0.000 0.976 144 Q CA 1.427 57.261 55.803 0.052 0.000 0.858 144 Q CB -0.290 28.468 28.738 0.034 0.000 0.907 144 Q HN 0.725 nan 8.270 nan 0.000 0.433 145 E N -0.498 119.734 120.200 0.053 0.000 2.106 145 E HA -0.112 4.239 4.350 0.001 0.000 0.192 145 E C 1.706 178.272 176.600 -0.055 0.000 0.984 145 E CA 0.513 56.910 56.400 -0.005 0.000 0.806 145 E CB -0.111 29.569 29.700 -0.034 0.000 0.750 145 E HN 0.267 nan 8.360 nan 0.000 0.458 146 F N 1.459 121.385 119.950 -0.040 0.000 2.186 146 F HA -0.144 4.384 4.527 0.001 0.000 0.299 146 F C 2.446 178.198 175.800 -0.080 0.000 1.090 146 F CA 1.184 59.136 58.000 -0.079 0.000 1.307 146 F CB -0.025 38.885 39.000 -0.150 0.000 1.019 146 F HN -0.125 nan 8.300 nan 0.000 0.489 147 K N 0.362 120.831 120.400 0.115 0.000 2.026 147 K HA -0.237 4.084 4.320 0.001 0.000 0.208 147 K C 1.993 178.610 176.600 0.027 0.000 1.048 147 K CA 1.757 58.078 56.287 0.056 0.000 0.929 147 K CB -0.205 32.322 32.500 0.045 0.000 0.713 147 K HN 0.281 nan 8.250 nan 0.000 0.439 148 Q N -0.210 119.602 119.800 0.021 0.000 2.124 148 Q HA -0.108 4.233 4.340 0.001 0.000 0.202 148 Q C 2.040 178.033 176.000 -0.012 0.000 0.977 148 Q CA 1.601 57.411 55.803 0.012 0.000 0.850 148 Q CB -0.116 28.634 28.738 0.021 0.000 0.901 148 Q HN 0.436 nan 8.270 nan 0.000 0.429 149 A N 0.819 123.614 122.820 -0.042 0.000 1.930 149 A HA -0.079 4.241 4.320 0.001 0.000 0.217 149 A C 2.266 179.770 177.584 -0.134 0.000 1.175 149 A CA 1.441 53.424 52.037 -0.089 0.000 0.627 149 A CB -0.773 18.135 19.000 -0.153 0.000 0.815 149 A HN 0.392 nan 8.150 nan 0.000 0.443 150 A N -0.089 122.659 122.820 -0.120 0.000 1.933 150 A HA 0.167 4.487 4.320 0.001 0.000 0.218 150 A C 2.463 179.964 177.584 -0.138 0.000 1.175 150 A CA 1.976 53.895 52.037 -0.197 0.000 0.628 150 A CB -0.902 18.018 19.000 -0.132 0.000 0.814 150 A HN 1.013 nan 8.150 nan 0.000 0.444 151 A N -0.130 122.667 122.820 -0.038 0.000 1.930 151 A HA -0.145 4.175 4.320 0.001 0.000 0.217 151 A C 2.239 179.822 177.584 -0.003 0.000 1.175 151 A CA 1.419 53.463 52.037 0.012 0.000 0.627 151 A CB -0.433 18.585 19.000 0.030 0.000 0.815 151 A HN 0.557 nan 8.150 nan 0.000 0.443 152 R N -0.510 119.976 120.500 -0.023 0.000 2.075 152 R HA -0.052 4.288 4.340 0.001 0.000 0.232 152 R C 2.467 178.761 176.300 -0.009 0.000 1.126 152 R CA 1.142 57.242 56.100 -0.000 0.000 0.963 152 R CB -0.464 29.843 30.300 0.013 0.000 0.858 152 R HN 0.502 nan 8.270 nan 0.000 0.435 153 A N 1.668 124.420 122.820 -0.114 0.000 1.933 153 A HA -0.212 4.109 4.320 0.001 0.000 0.218 153 A C 2.096 179.663 177.584 -0.028 0.000 1.175 153 A CA 1.494 53.454 52.037 -0.129 0.000 0.628 153 A CB -0.351 18.351 19.000 -0.496 0.000 0.814 153 A HN 0.239 nan 8.150 nan 0.000 0.444 154 K N -0.228 120.120 120.400 -0.086 0.000 2.026 154 K HA -0.202 4.118 4.320 0.001 0.000 0.208 154 K C 2.075 178.736 176.600 0.101 0.000 1.048 154 K CA 1.677 58.016 56.287 0.087 0.000 0.929 154 K CB -0.220 32.433 32.500 0.255 0.000 0.713 154 K HN 0.589 nan 8.250 nan 0.000 0.439 155 E N -0.137 120.103 120.200 0.067 0.000 2.118 155 E HA -0.184 4.166 4.350 0.001 0.000 0.195 155 E C 1.544 178.163 176.600 0.032 0.000 0.992 155 E CA 1.093 57.523 56.400 0.050 0.000 0.804 155 E CB -0.126 29.599 29.700 0.041 0.000 0.741 155 E HN 0.454 nan 8.360 nan 0.000 0.458 156 A N -0.129 122.715 122.820 0.040 0.000 2.209 156 A HA 0.121 4.442 4.320 0.001 0.000 0.212 156 A C 1.712 179.208 177.584 -0.147 0.000 1.158 156 A CA 1.135 53.169 52.037 -0.005 0.000 0.742 156 A CB -0.459 18.598 19.000 0.094 0.000 0.790 156 A HN 0.510 nan 8.150 nan 0.000 0.472 157 G N -2.333 106.414 108.800 -0.088 0.000 2.131 157 G HA2 -0.220 3.741 3.960 0.001 0.000 0.223 157 G HA3 -0.220 3.741 3.960 0.001 0.000 0.223 157 G C -0.020 174.766 174.900 -0.189 0.000 0.990 157 G CA -0.106 44.921 45.100 -0.121 0.000 0.671 157 G HN 0.299 nan 8.290 nan 0.000 0.521 158 F N 1.023 120.901 119.950 -0.120 0.000 2.506 158 F HA 0.310 4.838 4.527 0.001 0.000 0.351 158 F C 1.583 177.371 175.800 -0.020 0.000 1.136 158 F CA 0.407 58.307 58.000 -0.166 0.000 1.298 158 F CB 0.643 39.431 39.000 -0.353 0.000 1.145 158 F HN 0.012 nan 8.300 nan 0.000 0.593 159 D N 0.847 121.360 120.400 0.187 0.000 2.301 159 D HA 0.068 4.709 4.640 0.001 0.000 0.206 159 D C -0.068 176.406 176.300 0.290 0.000 0.979 159 D CA 1.017 55.149 54.000 0.221 0.000 0.874 159 D CB 0.616 41.471 40.800 0.091 0.000 0.968 159 D HN 0.058 nan 8.370 nan 0.000 0.510 160 V N 1.287 121.255 119.914 0.091 0.000 2.841 160 V HA 0.400 4.521 4.120 0.001 0.000 0.310 160 V C -0.472 175.427 176.094 -0.325 0.000 1.090 160 V CA -0.787 61.461 62.300 -0.086 0.000 0.930 160 V CB 3.120 34.675 31.823 -0.446 0.000 1.014 160 V HN -0.119 nan 8.190 nan 0.000 0.425 161 I N 2.726 123.079 120.570 -0.363 0.000 2.465 161 I HA 0.516 4.686 4.170 0.001 0.000 0.291 161 I C -0.348 175.612 176.117 -0.262 0.000 1.014 161 I CA -0.369 60.638 61.300 -0.488 0.000 1.093 161 I CB 2.085 39.646 38.000 -0.732 0.000 1.267 161 I HN 0.730 nan 8.210 nan 0.000 0.431 162 E N 6.666 126.741 120.200 -0.208 0.000 2.187 162 E HA 0.440 4.790 4.350 0.001 0.000 0.268 162 E C -1.253 175.334 176.600 -0.021 0.000 0.896 162 E CA -0.761 55.626 56.400 -0.022 0.000 0.766 162 E CB 1.547 31.283 29.700 0.060 0.000 1.142 162 E HN 0.350 nan 8.360 nan 0.000 0.408 163 I N 4.133 124.718 120.570 0.025 0.000 2.342 163 I HA 0.091 4.261 4.170 0.001 0.000 0.291 163 I C 0.026 176.193 176.117 0.083 0.000 1.010 163 I CA -0.499 60.819 61.300 0.029 0.000 1.308 163 I CB 0.747 38.700 38.000 -0.079 0.000 1.400 163 I HN 0.632 nan 8.210 nan 0.000 0.488 164 H N 7.072 126.176 119.070 0.057 0.000 3.109 164 H HA 0.403 4.960 4.556 0.001 0.000 0.266 164 H C 0.213 175.583 175.328 0.071 0.000 1.334 164 H CA -0.410 55.678 56.048 0.068 0.000 1.456 164 H CB 0.601 30.438 29.762 0.124 0.000 1.587 164 H HN 0.631 nan 8.280 nan 0.000 0.500 165 A N 3.817 126.779 122.820 0.237 0.000 2.610 165 A HA 0.622 4.943 4.320 0.001 0.000 0.286 165 A C 0.631 178.275 177.584 0.100 0.000 1.306 165 A CA 0.279 52.383 52.037 0.112 0.000 0.942 165 A CB -0.127 18.867 19.000 -0.009 0.000 1.112 165 A HN 0.658 nan 8.150 nan 0.000 0.527 166 A N -1.400 121.541 122.820 0.201 0.000 2.470 166 A HA 0.675 4.996 4.320 0.001 0.000 0.271 166 A C 0.347 178.041 177.584 0.184 0.000 1.269 166 A CA -0.240 51.813 52.037 0.027 0.000 0.828 166 A CB 0.002 18.867 19.000 -0.225 0.000 1.374 166 A HN 0.731 nan 8.150 nan 0.000 0.454 167 H N -1.131 118.063 119.070 0.207 0.000 2.776 167 H HA -0.209 4.348 4.556 0.001 0.000 0.300 167 H C 1.263 176.344 175.328 -0.411 0.000 1.161 167 H CA 0.997 57.031 56.048 -0.024 0.000 1.147 167 H CB -1.475 28.294 29.762 0.012 0.000 1.366 167 H HN 2.187 nan 8.280 nan 0.000 0.397 168 G N -1.615 107.231 108.800 0.076 0.000 2.155 168 G HA2 -0.380 3.581 3.960 0.001 0.000 0.257 168 G HA3 -0.380 3.581 3.960 0.001 0.000 0.257 168 G C 0.173 174.907 174.900 -0.276 0.000 0.983 168 G CA 0.711 45.630 45.100 -0.302 0.000 0.676 168 G HN 0.676 nan 8.290 nan 0.000 0.528 169 Y N -1.518 118.814 120.300 0.053 0.000 2.370 169 Y HA 0.476 5.027 4.550 0.001 0.000 0.377 169 Y C 1.948 177.925 175.900 0.128 0.000 1.371 169 Y CA -0.593 57.524 58.100 0.028 0.000 1.756 169 Y CB -0.001 38.396 38.460 -0.106 0.000 1.693 169 Y HN 0.037 nan 8.280 nan 0.000 0.595 170 L N 0.603 122.069 121.223 0.406 0.000 1.990 170 L HA -0.250 4.091 4.340 0.001 0.000 0.213 170 L C 1.847 179.002 176.870 0.475 0.000 1.072 170 L CA 1.831 56.902 54.840 0.384 0.000 0.755 170 L CB -0.781 41.482 42.059 0.340 0.000 0.889 170 L HN 0.641 nan 8.230 nan 0.000 0.432 171 I N -1.535 119.285 120.570 0.418 0.000 2.226 171 I HA -0.349 3.821 4.170 0.001 0.000 0.245 171 I C 2.504 178.839 176.117 0.362 0.000 1.100 171 I CA 1.678 63.196 61.300 0.363 0.000 1.374 171 I CB -0.649 37.372 38.000 0.035 0.000 1.057 171 I HN 0.461 nan 8.210 nan 0.000 0.413 172 H N 1.155 120.336 119.070 0.184 0.000 2.387 172 H HA -0.186 4.371 4.556 0.001 0.000 0.299 172 H C 2.109 177.533 175.328 0.160 0.000 1.090 172 H CA 1.556 57.694 56.048 0.150 0.000 1.332 172 H CB 0.246 30.071 29.762 0.105 0.000 1.386 172 H HN 0.373 nan 8.280 nan 0.000 0.516 173 E N -0.174 120.138 120.200 0.186 0.000 2.110 173 E HA -0.172 4.179 4.350 0.001 0.000 0.193 173 E C 1.776 178.395 176.600 0.032 0.000 0.988 173 E CA 1.154 57.568 56.400 0.024 0.000 0.804 173 E CB -0.061 29.626 29.700 -0.022 0.000 0.745 173 E HN 0.476 nan 8.360 nan 0.000 0.458 174 F N 0.457 120.446 119.950 0.066 0.000 2.206 174 F HA -0.075 4.453 4.527 0.001 0.000 0.298 174 F C 1.989 177.856 175.800 0.111 0.000 1.090 174 F CA 0.812 58.848 58.000 0.059 0.000 1.323 174 F CB -0.100 38.933 39.000 0.056 0.000 1.028 174 F HN -0.033 nan 8.300 nan 0.000 0.492 175 L N -1.337 120.070 121.223 0.307 0.000 2.093 175 L HA -0.120 4.221 4.340 0.001 0.000 0.208 175 L C 1.287 178.335 176.870 0.297 0.000 1.085 175 L CA 0.641 55.611 54.840 0.217 0.000 0.755 175 L CB -0.548 41.568 42.059 0.096 0.000 0.904 175 L HN -0.038 nan 8.230 nan 0.000 0.435 176 S N -0.819 115.045 115.700 0.273 0.000 2.499 176 S HA 0.238 4.709 4.470 0.001 0.000 0.279 176 S C -1.692 173.003 174.600 0.158 0.000 1.219 176 S CA -1.523 56.815 58.200 0.229 0.000 1.062 176 S CB 1.334 64.653 63.200 0.199 0.000 0.978 176 S HN -0.136 nan 8.310 nan 0.000 0.489 177 P HA 0.017 nan 4.420 nan 0.000 0.222 177 P C 1.064 178.469 177.300 0.176 0.000 1.147 177 P CA 0.750 63.944 63.100 0.158 0.000 0.790 177 P CB 0.090 31.865 31.700 0.125 0.000 0.780 178 L N -0.957 120.339 121.223 0.121 0.000 2.217 178 L HA -0.098 4.243 4.340 0.001 0.000 0.211 178 L C 1.952 178.813 176.870 -0.015 0.000 1.107 178 L CA 1.783 56.679 54.840 0.093 0.000 0.783 178 L CB -0.628 41.462 42.059 0.052 0.000 0.919 178 L HN 0.122 nan 8.230 nan 0.000 0.442 179 S N -2.936 112.727 115.700 -0.061 0.000 2.526 179 S HA 0.102 4.572 4.470 0.001 0.000 0.220 179 S C 0.643 175.099 174.600 -0.240 0.000 1.017 179 S CA -0.458 57.633 58.200 -0.181 0.000 0.930 179 S CB 0.043 63.161 63.200 -0.136 0.000 0.856 179 S HN 0.245 nan 8.310 nan 0.000 0.497 180 N N 1.643 120.281 118.700 -0.104 0.000 2.511 180 N HA 0.283 5.024 4.740 0.001 0.000 0.249 180 N C -0.920 174.675 175.510 0.143 0.000 0.971 180 N CA -0.280 52.718 53.050 -0.087 0.000 0.938 180 N CB 0.529 38.989 38.487 -0.045 0.000 1.131 180 N HN 0.405 nan 8.380 nan 0.000 0.505 181 H N 1.778 120.809 119.070 -0.066 0.000 2.512 181 H HA 0.261 4.818 4.556 0.001 0.000 0.276 181 H C 0.001 175.315 175.328 -0.023 0.000 1.126 181 H CA -0.529 55.501 56.048 -0.030 0.000 1.060 181 H CB 0.995 30.740 29.762 -0.029 0.000 1.646 181 H HN 0.225 nan 8.280 nan 0.000 0.571 182 R N 1.072 121.621 120.500 0.082 0.000 2.643 182 R HA 0.012 4.352 4.340 0.001 0.000 0.270 182 R C 0.876 177.219 176.300 0.071 0.000 1.061 182 R CA 0.622 56.758 56.100 0.060 0.000 1.107 182 R CB 0.519 30.854 30.300 0.059 0.000 0.999 182 R HN 0.253 nan 8.270 nan 0.000 0.460 183 T N -2.876 111.714 114.554 0.061 0.000 3.174 183 T HA 0.066 4.417 4.350 0.001 0.000 0.269 183 T C -0.036 174.692 174.700 0.047 0.000 1.017 183 T CA -0.546 61.582 62.100 0.047 0.000 0.899 183 T CB -0.255 68.633 68.868 0.034 0.000 1.077 183 T HN 0.645 nan 8.240 nan 0.000 0.552 184 D N 0.901 121.342 120.400 0.068 0.000 2.624 184 D HA 0.149 4.789 4.640 0.001 0.000 0.257 184 D C 1.317 177.630 176.300 0.020 0.000 1.167 184 D CA -0.727 53.305 54.000 0.054 0.000 1.086 184 D CB 0.338 41.194 40.800 0.093 0.000 1.210 184 D HN 0.289 nan 8.370 nan 0.000 0.631 185 E N -1.153 119.002 120.200 -0.073 0.000 2.401 185 E HA -0.199 4.152 4.350 0.001 0.000 0.199 185 E C 0.607 177.032 176.600 -0.291 0.000 1.023 185 E CA 0.973 57.237 56.400 -0.225 0.000 0.859 185 E CB -0.581 28.890 29.700 -0.381 0.000 0.780 185 E HN 0.509 nan 8.360 nan 0.000 0.523 186 Y N 0.651 121.009 120.300 0.097 0.000 2.485 186 Y HA 0.382 4.933 4.550 0.001 0.000 0.260 186 Y C 0.946 176.958 175.900 0.187 0.000 1.173 186 Y CA -0.161 58.039 58.100 0.167 0.000 1.252 186 Y CB 1.284 39.894 38.460 0.249 0.000 1.123 186 Y HN 0.109 nan 8.280 nan 0.000 0.524 187 G N -1.569 107.357 108.800 0.210 0.000 2.672 187 G HA2 0.551 4.512 3.960 0.001 0.000 0.292 187 G HA3 0.551 4.512 3.960 0.001 0.000 0.292 187 G C 0.034 175.006 174.900 0.120 0.000 1.375 187 G CA -0.189 45.010 45.100 0.165 0.000 0.890 187 G HN 0.313 nan 8.290 nan 0.000 0.476 188 G N 0.001 108.872 108.800 0.118 0.000 2.955 188 G HA2 0.148 4.109 3.960 0.001 0.000 0.230 188 G HA3 0.148 4.109 3.960 0.001 0.000 0.230 188 G C 0.927 175.895 174.900 0.114 0.000 1.587 188 G CA 0.704 45.860 45.100 0.093 0.000 1.216 188 G HN 2.248 nan 8.290 nan 0.000 0.527 189 S N 2.760 118.526 115.700 0.110 0.000 2.589 189 S HA 0.492 4.962 4.470 0.001 0.000 0.265 189 S C -0.616 174.111 174.600 0.211 0.000 1.342 189 S CA 0.214 58.493 58.200 0.133 0.000 1.005 189 S CB 1.757 65.022 63.200 0.109 0.000 0.909 189 S HN 0.618 nan 8.310 nan 0.000 0.555 190 P HA -0.084 nan 4.420 nan 0.000 0.218 190 P C 0.916 178.548 177.300 0.552 0.000 1.149 190 P CA 1.222 64.587 63.100 0.441 0.000 0.817 190 P CB -0.019 31.895 31.700 0.356 0.000 0.785 191 E N -0.031 120.381 120.200 0.354 0.000 2.051 191 E HA -0.159 4.192 4.350 0.001 0.000 0.192 191 E C 2.000 178.675 176.600 0.124 0.000 0.991 191 E CA 1.244 57.694 56.400 0.084 0.000 0.799 191 E CB -0.766 28.906 29.700 -0.046 0.000 0.748 191 E HN 0.207 nan 8.360 nan 0.000 0.449 192 N N 0.125 118.906 118.700 0.135 0.000 2.188 192 N HA -0.056 4.684 4.740 0.001 0.000 0.184 192 N C 1.495 177.137 175.510 0.219 0.000 1.018 192 N CA 0.829 53.947 53.050 0.113 0.000 0.858 192 N CB -0.028 38.510 38.487 0.085 0.000 0.989 192 N HN 0.060 nan 8.380 nan 0.000 0.426 193 R N -0.917 119.752 120.500 0.282 0.000 2.148 193 R HA -0.084 4.257 4.340 0.001 0.000 0.227 193 R C 1.439 177.922 176.300 0.304 0.000 1.103 193 R CA 0.775 57.070 56.100 0.325 0.000 0.983 193 R CB -0.229 30.268 30.300 0.328 0.000 0.874 193 R HN 0.348 nan 8.270 nan 0.000 0.451 194 Y N 1.150 121.545 120.300 0.159 0.000 2.544 194 Y HA 0.017 4.568 4.550 0.001 0.000 0.286 194 Y C 2.253 178.171 175.900 0.030 0.000 1.141 194 Y CA 0.465 58.578 58.100 0.022 0.000 1.299 194 Y CB -0.033 38.544 38.460 0.195 0.000 1.030 194 Y HN -0.154 nan 8.280 nan 0.000 0.543 195 R N -0.549 120.016 120.500 0.108 0.000 2.103 195 R HA -0.241 4.100 4.340 0.001 0.000 0.242 195 R C 2.022 178.359 176.300 0.062 0.000 1.142 195 R CA 1.964 58.090 56.100 0.043 0.000 0.960 195 R CB -0.761 29.555 30.300 0.028 0.000 0.858 195 R HN 0.430 nan 8.270 nan 0.000 0.439 196 F N 1.240 121.153 119.950 -0.062 0.000 2.069 196 F HA -0.238 4.290 4.527 0.001 0.000 0.298 196 F C 1.916 177.460 175.800 -0.426 0.000 1.113 196 F CA 1.532 59.334 58.000 -0.330 0.000 1.214 196 F CB -0.732 37.786 39.000 -0.803 0.000 0.978 196 F HN 0.101 nan 8.300 nan 0.000 0.474 197 L N 0.888 121.790 121.223 -0.535 0.000 2.083 197 L HA -0.127 4.213 4.340 0.001 0.000 0.209 197 L C 2.602 179.063 176.870 -0.682 0.000 1.083 197 L CA 1.951 56.357 54.840 -0.723 0.000 0.752 197 L CB -1.013 40.624 42.059 -0.704 0.000 0.899 197 L HN 0.228 nan 8.230 nan 0.000 0.433 198 R N -0.350 119.696 120.500 -0.755 0.000 2.083 198 R HA -0.199 4.141 4.340 0.001 0.000 0.237 198 R C 2.131 178.284 176.300 -0.245 0.000 1.137 198 R CA 2.057 57.894 56.100 -0.439 0.000 0.951 198 R CB -0.254 29.903 30.300 -0.238 0.000 0.851 198 R HN 0.543 nan 8.270 nan 0.000 0.434 199 E N 0.136 120.204 120.200 -0.219 0.000 2.106 199 E HA -0.161 4.190 4.350 0.001 0.000 0.192 199 E C 2.083 178.559 176.600 -0.207 0.000 0.984 199 E CA 1.338 57.653 56.400 -0.142 0.000 0.806 199 E CB -0.072 29.605 29.700 -0.039 0.000 0.750 199 E HN 0.423 nan 8.360 nan 0.000 0.458 200 I N 0.961 121.301 120.570 -0.383 0.000 2.179 200 I HA -0.290 3.880 4.170 0.001 0.000 0.242 200 I C 2.339 178.304 176.117 -0.253 0.000 1.088 200 I CA 1.131 62.179 61.300 -0.420 0.000 1.357 200 I CB -0.209 37.304 38.000 -0.812 0.000 1.051 200 I HN 0.105 nan 8.210 nan 0.000 0.409 201 I N 0.553 120.979 120.570 -0.240 0.000 2.163 201 I HA -0.322 3.849 4.170 0.001 0.000 0.243 201 I C 2.096 178.184 176.117 -0.049 0.000 1.085 201 I CA 1.436 62.668 61.300 -0.114 0.000 1.347 201 I CB -0.473 37.478 38.000 -0.081 0.000 1.044 201 I HN 0.240 nan 8.210 nan 0.000 0.408 202 D N 0.456 120.820 120.400 -0.060 0.000 2.117 202 D HA -0.157 4.484 4.640 0.001 0.000 0.197 202 D C 2.191 178.485 176.300 -0.011 0.000 0.987 202 D CA 1.050 55.036 54.000 -0.024 0.000 0.829 202 D CB -0.173 40.610 40.800 -0.028 0.000 0.961 202 D HN 0.287 nan 8.370 nan 0.000 0.460 203 E N 0.363 120.547 120.200 -0.027 0.000 2.072 203 E HA -0.065 4.286 4.350 0.001 0.000 0.190 203 E C 2.427 179.041 176.600 0.023 0.000 0.982 203 E CA 0.184 56.582 56.400 -0.004 0.000 0.803 203 E CB -0.244 29.449 29.700 -0.012 0.000 0.755 203 E HN 0.123 nan 8.360 nan 0.000 0.453 204 V N 1.720 121.646 119.914 0.020 0.000 2.407 204 V HA -0.237 3.884 4.120 0.001 0.000 0.248 204 V C 2.192 178.361 176.094 0.126 0.000 1.055 204 V CA 1.613 63.953 62.300 0.067 0.000 1.049 204 V CB -0.346 31.505 31.823 0.047 0.000 0.662 204 V HN 0.218 nan 8.190 nan 0.000 0.455 205 K N -0.509 119.947 120.400 0.093 0.000 2.360 205 K HA -0.151 4.169 4.320 0.001 0.000 0.201 205 K C 2.102 178.741 176.600 0.065 0.000 1.046 205 K CA 0.718 57.058 56.287 0.089 0.000 0.945 205 K CB -0.084 32.446 32.500 0.051 0.000 0.750 205 K HN 0.450 nan 8.250 nan 0.000 0.464 206 Q N -0.150 119.685 119.800 0.059 0.000 2.311 206 Q HA -0.062 4.279 4.340 0.001 0.000 0.203 206 Q C 1.905 177.943 176.000 0.063 0.000 0.954 206 Q CA 1.076 56.906 55.803 0.045 0.000 0.885 206 Q CB 0.467 29.225 28.738 0.034 0.000 0.963 206 Q HN 0.339 nan 8.270 nan 0.000 0.471 207 V N -5.477 114.499 119.914 0.103 0.000 3.502 207 V HA 0.325 4.446 4.120 0.001 0.000 0.288 207 V C 0.083 176.320 176.094 0.239 0.000 1.461 207 V CA -0.450 61.927 62.300 0.130 0.000 1.029 207 V CB 0.502 32.390 31.823 0.108 0.000 0.843 207 V HN 0.285 nan 8.190 nan 0.000 0.438 208 W N 1.641 122.936 121.300 -0.009 0.000 2.884 208 W HA 0.461 5.121 4.660 0.001 0.000 0.336 208 W C -1.146 175.367 176.519 -0.009 0.000 1.038 208 W CA -0.398 56.940 57.345 -0.012 0.000 1.247 208 W CB 2.217 31.665 29.460 -0.020 0.000 1.351 208 W HN 0.141 nan 8.180 nan 0.000 0.446 209 D N 2.889 122.988 120.400 -0.502 0.000 2.360 209 D HA 0.066 4.707 4.640 0.001 0.000 0.210 209 D C 1.360 177.170 176.300 -0.816 0.000 1.047 209 D CA 0.236 53.916 54.000 -0.532 0.000 0.854 209 D CB 1.067 41.675 40.800 -0.319 0.000 0.936 209 D HN 0.430 nan 8.370 nan 0.000 0.514 210 G N 1.708 109.522 108.800 -1.643 0.000 2.494 210 G HA2 0.246 4.207 3.960 0.001 0.000 0.270 210 G HA3 0.246 4.207 3.960 0.001 0.000 0.270 210 G C -2.500 172.139 174.900 -0.435 0.000 1.423 210 G CA -0.800 43.690 45.100 -1.018 0.000 1.055 210 G HN -0.120 nan 8.290 nan 0.000 0.536 211 P HA 0.158 nan 4.420 nan 0.000 0.261 211 P C -0.725 176.771 177.300 0.326 0.000 1.183 211 P CA 0.205 63.396 63.100 0.152 0.000 0.761 211 P CB 0.613 32.367 31.700 0.090 0.000 0.785 212 L N 5.887 127.303 121.223 0.321 0.000 2.372 212 L HA 0.561 4.901 4.340 0.001 0.000 0.274 212 L C -1.408 175.735 176.870 0.455 0.000 0.988 212 L CA -0.393 54.645 54.840 0.330 0.000 0.833 212 L CB 0.304 42.536 42.059 0.289 0.000 1.236 212 L HN 0.081 nan 8.230 nan 0.000 0.410 213 F N 4.231 124.242 119.950 0.101 0.000 2.470 213 F HA 0.716 5.244 4.527 0.001 0.000 0.329 213 F C 0.010 175.825 175.800 0.025 0.000 1.072 213 F CA -1.293 56.750 58.000 0.072 0.000 0.989 213 F CB 2.111 41.168 39.000 0.095 0.000 1.193 213 F HN 0.071 nan 8.300 nan 0.000 0.481 214 V N 2.599 122.620 119.914 0.178 0.000 2.577 214 V HA 0.440 4.561 4.120 0.001 0.000 0.303 214 V C -0.255 175.840 176.094 0.001 0.000 1.042 214 V CA -1.046 61.297 62.300 0.070 0.000 0.872 214 V CB 2.009 33.858 31.823 0.043 0.000 0.998 214 V HN 0.679 nan 8.190 nan 0.000 0.423 215 R N 3.864 124.345 120.500 -0.030 0.000 2.254 215 R HA 0.744 5.084 4.340 0.001 0.000 0.318 215 R C -0.701 175.534 176.300 -0.109 0.000 1.031 215 R CA -0.284 55.739 56.100 -0.127 0.000 0.905 215 R CB 1.520 31.693 30.300 -0.212 0.000 1.050 215 R HN 0.691 nan 8.270 nan 0.000 0.456 216 V N 0.405 120.217 119.914 -0.169 0.000 3.046 216 V HA 0.575 4.696 4.120 0.001 0.000 0.316 216 V C -0.496 175.391 176.094 -0.344 0.000 1.104 216 V CA -0.873 61.302 62.300 -0.210 0.000 1.006 216 V CB 2.183 33.913 31.823 -0.155 0.000 1.058 216 V HN 0.688 nan 8.190 nan 0.000 0.440 217 S N 1.717 117.129 115.700 -0.480 0.000 2.434 217 S HA 0.605 5.076 4.470 0.001 0.000 0.318 217 S C 1.061 175.151 174.600 -0.850 0.000 1.062 217 S CA 0.135 58.058 58.200 -0.461 0.000 1.116 217 S CB 0.913 63.914 63.200 -0.330 0.000 0.977 217 S HN 1.332 nan 8.310 nan 0.000 0.480 218 A N 2.887 125.130 122.820 -0.962 0.000 2.216 218 A HA 0.249 4.569 4.320 0.001 0.000 0.214 218 A C 1.053 177.964 177.584 -1.121 0.000 1.160 218 A CA 0.447 51.692 52.037 -1.321 0.000 0.725 218 A CB 0.044 18.327 19.000 -1.195 0.000 0.784 218 A HN 0.578 nan 8.150 nan 0.000 0.472 219 S N -1.928 113.229 115.700 -0.905 0.000 2.537 219 S HA 0.429 4.899 4.470 0.001 0.000 0.271 219 S C -0.977 173.391 174.600 -0.387 0.000 1.148 219 S CA -0.605 57.208 58.200 -0.644 0.000 0.868 219 S CB 1.216 63.838 63.200 -0.962 0.000 1.115 219 S HN 0.148 nan 8.310 nan 0.000 0.461 220 D N 1.367 121.692 120.400 -0.124 0.000 2.360 220 D HA 0.174 4.815 4.640 0.001 0.000 0.210 220 D C -0.205 176.215 176.300 0.201 0.000 1.047 220 D CA 0.406 54.472 54.000 0.110 0.000 0.854 220 D CB -0.212 40.683 40.800 0.159 0.000 0.936 220 D HN 0.670 nan 8.370 nan 0.000 0.514 221 Y N 0.076 120.443 120.300 0.112 0.000 3.491 221 Y HA -0.281 4.270 4.550 0.001 0.000 0.215 221 Y C -0.090 175.867 175.900 0.095 0.000 1.219 221 Y CA 0.534 58.704 58.100 0.117 0.000 1.485 221 Y CB -2.300 36.241 38.460 0.134 0.000 1.450 221 Y HN -0.155 nan 8.280 nan 0.000 0.603 222 T N -0.863 113.799 114.554 0.181 0.000 2.933 222 T HA 0.274 4.625 4.350 0.001 0.000 0.305 222 T C -0.776 173.980 174.700 0.094 0.000 1.092 222 T CA -1.032 61.147 62.100 0.132 0.000 1.008 222 T CB 1.873 70.810 68.868 0.115 0.000 1.102 222 T HN 0.121 nan 8.240 nan 0.000 0.469 223 D N 1.938 122.385 120.400 0.078 0.000 2.493 223 D HA 0.094 4.734 4.640 0.001 0.000 0.240 223 D C 0.565 176.898 176.300 0.055 0.000 1.142 223 D CA 0.857 54.893 54.000 0.060 0.000 0.872 223 D CB 0.313 41.144 40.800 0.050 0.000 1.173 223 D HN 0.610 nan 8.370 nan 0.000 0.467 224 K N 0.742 121.171 120.400 0.048 0.000 3.500 224 K HA -0.125 4.196 4.320 0.001 0.000 0.313 224 K C 0.633 177.269 176.600 0.061 0.000 1.338 224 K CA 0.773 57.088 56.287 0.046 0.000 0.963 224 K CB -1.728 30.798 32.500 0.044 0.000 1.267 224 K HN 0.552 nan 8.250 nan 0.000 0.448 225 G N 0.526 109.367 108.800 0.068 0.000 2.568 225 G HA2 0.625 4.586 3.960 0.001 0.000 0.293 225 G HA3 0.625 4.586 3.960 0.001 0.000 0.293 225 G C -0.085 174.862 174.900 0.080 0.000 1.347 225 G CA -0.916 44.236 45.100 0.088 0.000 1.039 225 G HN 0.042 nan 8.290 nan 0.000 0.523 226 L N 0.680 121.973 121.223 0.117 0.000 2.417 226 L HA 0.374 4.715 4.340 0.001 0.000 0.268 226 L C -0.031 176.868 176.870 0.050 0.000 1.158 226 L CA -0.526 54.373 54.840 0.098 0.000 0.819 226 L CB 1.039 43.234 42.059 0.226 0.000 1.112 226 L HN 0.743 nan 8.230 nan 0.000 0.458 227 D N 0.771 121.177 120.400 0.009 0.000 2.732 227 D HA 0.181 4.822 4.640 0.001 0.000 0.292 227 D C 0.504 176.795 176.300 -0.015 0.000 1.135 227 D CA -0.767 53.214 54.000 -0.031 0.000 1.071 227 D CB 0.837 41.625 40.800 -0.019 0.000 1.457 227 D HN 0.270 nan 8.370 nan 0.000 0.547 228 I N 0.586 121.138 120.570 -0.030 0.000 2.335 228 I HA -0.091 4.080 4.170 0.001 0.000 0.251 228 I C 2.033 178.131 176.117 -0.032 0.000 1.129 228 I CA 1.954 63.252 61.300 -0.002 0.000 1.402 228 I CB -0.780 37.306 38.000 0.143 0.000 1.069 228 I HN 0.555 nan 8.210 nan 0.000 0.424 229 A N -0.163 122.618 122.820 -0.066 0.000 1.902 229 A HA -0.233 4.088 4.320 0.001 0.000 0.217 229 A C 2.067 179.494 177.584 -0.262 0.000 1.181 229 A CA 2.078 54.036 52.037 -0.131 0.000 0.623 229 A CB -0.884 18.049 19.000 -0.111 0.000 0.818 229 A HN 0.526 nan 8.150 nan 0.000 0.443 230 D N -1.043 119.169 120.400 -0.313 0.000 2.117 230 D HA -0.144 4.497 4.640 0.001 0.000 0.197 230 D C 1.602 177.349 176.300 -0.921 0.000 0.987 230 D CA 1.272 54.888 54.000 -0.640 0.000 0.829 230 D CB -0.419 40.033 40.800 -0.579 0.000 0.961 230 D HN 0.590 nan 8.370 nan 0.000 0.460 231 H N 0.348 119.187 119.070 -0.386 0.000 2.462 231 H HA 0.052 4.608 4.556 0.001 0.000 0.292 231 H C 2.398 177.616 175.328 -0.184 0.000 1.049 231 H CA 0.339 56.273 56.048 -0.189 0.000 1.334 231 H CB 0.302 30.002 29.762 -0.104 0.000 1.404 231 H HN 0.207 nan 8.280 nan 0.000 0.544 232 I N 0.103 120.584 120.570 -0.148 0.000 2.315 232 I HA -0.143 4.027 4.170 0.001 0.000 0.248 232 I C 2.767 178.713 176.117 -0.286 0.000 1.117 232 I CA 1.017 62.227 61.300 -0.151 0.000 1.404 232 I CB -0.306 37.615 38.000 -0.132 0.000 1.071 232 I HN 0.198 nan 8.210 nan 0.000 0.419 233 G N 0.868 109.380 108.800 -0.481 0.000 2.421 233 G HA2 -0.238 3.723 3.960 0.001 0.000 0.216 233 G HA3 -0.238 3.723 3.960 0.001 0.000 0.216 233 G C 1.409 175.804 174.900 -0.840 0.000 1.171 233 G CA 0.533 45.188 45.100 -0.743 0.000 0.775 233 G HN 0.199 nan 8.290 nan 0.000 0.543 234 F N 1.858 121.476 119.950 -0.553 0.000 2.171 234 F HA 0.108 4.635 4.527 0.001 0.000 0.300 234 F C 2.991 178.687 175.800 -0.172 0.000 1.090 234 F CA 0.234 58.008 58.000 -0.377 0.000 1.293 234 F CB -0.898 38.058 39.000 -0.072 0.000 1.013 234 F HN 0.255 nan 8.300 nan 0.000 0.486 235 A N 0.094 122.943 122.820 0.050 0.000 1.933 235 A HA -0.205 4.116 4.320 0.001 0.000 0.218 235 A C 2.270 179.861 177.584 0.012 0.000 1.175 235 A CA 1.604 53.675 52.037 0.056 0.000 0.628 235 A CB -0.634 18.379 19.000 0.022 0.000 0.814 235 A HN 0.338 nan 8.150 nan 0.000 0.444 236 K N -1.435 118.902 120.400 -0.105 0.000 2.097 236 K HA -0.111 4.210 4.320 0.001 0.000 0.206 236 K C 0.507 177.141 176.600 0.057 0.000 1.049 236 K CA 0.704 56.942 56.287 -0.080 0.000 0.933 236 K CB -0.149 32.233 32.500 -0.197 0.000 0.717 236 K HN 0.579 nan 8.250 nan 0.000 0.442 240 E N 1.064 121.338 120.200 0.122 0.000 2.153 240 E HA -0.169 4.182 4.350 0.001 0.000 0.194 240 E C 1.213 177.870 176.600 0.095 0.000 0.988 240 E CA 1.319 57.784 56.400 0.107 0.000 0.811 240 E CB 0.028 29.807 29.700 0.131 0.000 0.746 240 E HN 0.397 nan 8.360 nan 0.000 0.466 241 Q N -0.582 119.290 119.800 0.120 0.000 2.451 241 Q HA 0.038 4.379 4.340 0.001 0.000 0.206 241 Q C 0.824 176.871 176.000 0.079 0.000 0.947 241 Q CA 0.513 56.375 55.803 0.098 0.000 0.937 241 Q CB 0.744 29.558 28.738 0.126 0.000 1.025 241 Q HN 0.428 nan 8.270 nan 0.000 0.511 242 G N 0.551 109.399 108.800 0.082 0.000 2.134 242 G HA2 -0.212 3.749 3.960 0.001 0.000 0.209 242 G HA3 -0.212 3.749 3.960 0.001 0.000 0.209 242 G C 0.049 175.002 174.900 0.088 0.000 0.993 242 G CA -0.192 44.950 45.100 0.070 0.000 0.669 242 G HN 0.183 nan 8.290 nan 0.000 0.519 243 V N 1.123 121.100 119.914 0.106 0.000 2.637 243 V HA 0.215 4.336 4.120 0.001 0.000 0.296 243 V C 1.250 177.418 176.094 0.123 0.000 1.046 243 V CA 0.575 62.951 62.300 0.127 0.000 1.066 243 V CB 1.359 33.258 31.823 0.126 0.000 0.968 243 V HN 0.339 nan 8.190 nan 0.000 0.483 244 D N 2.967 123.469 120.400 0.171 0.000 2.271 244 D HA 0.174 4.814 4.640 0.001 0.000 0.206 244 D C 0.205 176.552 176.300 0.077 0.000 0.967 244 D CA 0.796 54.889 54.000 0.155 0.000 0.867 244 D CB 1.033 41.980 40.800 0.245 0.000 0.960 244 D HN 0.354 nan 8.370 nan 0.000 0.509 245 L N 0.266 121.504 121.223 0.025 0.000 2.545 245 L HA 0.376 4.716 4.340 0.001 0.000 0.258 245 L C -1.920 174.841 176.870 -0.182 0.000 0.942 245 L CA -0.572 54.150 54.840 -0.198 0.000 0.855 245 L CB 2.616 44.298 42.059 -0.629 0.000 1.374 245 L HN -0.286 nan 8.230 nan 0.000 0.411 246 I N 3.165 123.634 120.570 -0.168 0.000 2.362 246 I HA 0.289 4.459 4.170 0.001 0.000 0.289 246 I C -0.955 175.017 176.117 -0.242 0.000 0.994 246 I CA -0.457 60.760 61.300 -0.138 0.000 1.158 246 I CB 1.596 39.559 38.000 -0.061 0.000 1.315 246 I HN 0.536 nan 8.210 nan 0.000 0.451 247 D N 6.626 126.845 120.400 -0.301 0.000 2.339 247 D HA 0.161 4.802 4.640 0.001 0.000 0.241 247 D C -0.731 175.346 176.300 -0.373 0.000 1.183 247 D CA -0.235 53.455 54.000 -0.517 0.000 0.859 247 D CB 0.764 41.244 40.800 -0.533 0.000 1.067 247 D HN 0.396 nan 8.370 nan 0.000 0.484 248 C N 4.199 123.300 119.300 -0.332 0.000 2.158 248 C HA 0.456 4.917 4.460 0.001 0.000 0.350 248 C C 0.979 175.869 174.990 -0.166 0.000 1.064 248 C CA -0.583 58.309 59.018 -0.211 0.000 1.507 248 C CB -1.231 26.447 27.740 -0.102 0.000 1.934 248 C HN 0.582 nan 8.230 nan 0.000 0.479 249 S N 1.980 117.576 115.700 -0.173 0.000 2.561 249 S HA 0.875 5.346 4.470 0.001 0.000 0.282 249 S C 0.037 174.586 174.600 -0.085 0.000 1.123 249 S CA 0.004 58.173 58.200 -0.052 0.000 1.011 249 S CB 1.260 64.517 63.200 0.096 0.000 1.244 249 S HN 1.007 nan 8.310 nan 0.000 0.503 250 S N -1.228 114.516 115.700 0.074 0.000 2.595 250 S HA 0.652 5.122 4.470 0.001 0.000 0.270 250 S C -0.011 174.762 174.600 0.288 0.000 1.145 250 S CA -0.056 58.165 58.200 0.036 0.000 0.825 250 S CB 0.350 63.623 63.200 0.122 0.000 1.107 250 S HN 2.256 nan 8.310 nan 0.000 0.461 251 G N 0.815 109.810 108.800 0.325 0.000 2.796 251 G HA2 0.331 4.291 3.960 0.001 0.000 0.226 251 G HA3 0.331 4.291 3.960 0.001 0.000 0.226 251 G C 0.650 175.746 174.900 0.326 0.000 1.381 251 G CA 1.213 46.562 45.100 0.415 0.000 0.867 251 G HN 2.624 nan 8.290 nan 0.000 0.552 252 A N -2.936 120.029 122.820 0.241 0.000 3.201 252 A HA -0.067 4.254 4.320 0.001 0.000 0.260 252 A C 1.844 179.493 177.584 0.108 0.000 1.222 252 A CA 1.887 54.011 52.037 0.145 0.000 1.124 252 A CB -1.753 17.258 19.000 0.019 0.000 1.155 252 A HN 2.454 nan 8.150 nan 0.000 0.924 253 L N -0.334 120.944 121.223 0.093 0.000 2.072 253 L HA 0.324 4.665 4.340 0.001 0.000 0.205 253 L C 1.042 177.972 176.870 0.099 0.000 1.079 253 L CA 2.648 57.427 54.840 -0.102 0.000 0.752 253 L CB 0.207 42.091 42.059 -0.293 0.000 0.906 253 L HN 1.238 nan 8.230 nan 0.000 0.436 254 V N -5.111 114.836 119.914 0.054 0.000 3.181 254 V HA 0.443 4.564 4.120 0.001 0.000 0.308 254 V C -0.520 175.485 176.094 -0.148 0.000 1.214 254 V CA -1.159 61.035 62.300 -0.176 0.000 1.053 254 V CB 1.013 32.749 31.823 -0.144 0.000 1.069 254 V HN 0.064 nan 8.190 nan 0.000 0.441 255 H N 1.272 120.245 119.070 -0.163 0.000 2.848 255 H HA 0.740 5.297 4.556 0.001 0.000 0.341 255 H C 0.334 175.660 175.328 -0.004 0.000 1.060 255 H CA 1.021 57.036 56.048 -0.055 0.000 1.444 255 H CB 1.360 31.054 29.762 -0.114 0.000 1.446 255 H HN 1.205 nan 8.280 nan 0.000 0.583 256 A N 2.590 125.504 122.820 0.156 0.000 2.609 256 A HA 0.256 4.576 4.320 0.001 0.000 0.291 256 A C -0.986 176.624 177.584 0.042 0.000 1.096 256 A CA -0.858 51.243 52.037 0.106 0.000 0.684 256 A CB 1.666 20.764 19.000 0.163 0.000 1.282 256 A HN 0.575 nan 8.150 nan 0.000 0.412 257 D N 0.881 121.293 120.400 0.019 0.000 2.316 257 D HA 0.538 5.178 4.640 0.001 0.000 0.245 257 D C -0.713 175.515 176.300 -0.119 0.000 1.171 257 D CA 0.449 54.432 54.000 -0.028 0.000 0.856 257 D CB 0.124 40.924 40.800 0.000 0.000 1.090 257 D HN 0.365 nan 8.370 nan 0.000 0.476 258 I N 3.500 123.955 120.570 -0.192 0.000 2.418 258 I HA 0.213 4.384 4.170 0.001 0.000 0.287 258 I C 0.274 176.267 176.117 -0.206 0.000 1.008 258 I CA -0.847 60.233 61.300 -0.365 0.000 1.104 258 I CB 1.704 39.417 38.000 -0.478 0.000 1.264 258 I HN 0.327 nan 8.210 nan 0.000 0.438 259 N N 6.380 125.014 118.700 -0.110 0.000 2.402 259 N HA 0.242 4.982 4.740 0.001 0.000 0.252 259 N C -1.083 174.377 175.510 -0.084 0.000 1.118 259 N CA -0.281 52.772 53.050 0.005 0.000 0.945 259 N CB 0.854 39.432 38.487 0.151 0.000 1.147 259 N HN 0.287 nan 8.380 nan 0.000 0.495 260 V N 5.255 125.005 119.914 -0.274 0.000 2.481 260 V HA 0.589 4.710 4.120 0.001 0.000 0.286 260 V C -0.289 175.633 176.094 -0.287 0.000 1.042 260 V CA -0.329 61.517 62.300 -0.756 0.000 0.928 260 V CB 0.491 31.860 31.823 -0.756 0.000 0.986 260 V HN 0.621 nan 8.190 nan 0.000 0.462 261 F N 3.020 122.789 119.950 -0.301 0.000 2.773 261 F HA 0.713 5.241 4.527 0.001 0.000 0.314 261 F C -3.245 172.597 175.800 0.070 0.000 1.160 261 F CA -3.020 54.940 58.000 -0.066 0.000 0.920 261 F CB 0.831 39.820 39.000 -0.018 0.000 1.323 261 F HN 0.221 nan 8.300 nan 0.000 0.457 262 P HA 0.285 nan 4.420 nan 0.000 0.263 262 P C 0.562 178.005 177.300 0.239 0.000 1.195 262 P CA 1.690 64.921 63.100 0.219 0.000 0.762 262 P CB 0.561 32.379 31.700 0.196 0.000 0.799 263 G N 3.177 112.046 108.800 0.115 0.000 2.160 263 G HA2 -0.336 3.625 3.960 0.001 0.000 0.251 263 G HA3 -0.336 3.625 3.960 0.001 0.000 0.251 263 G C 0.687 175.520 174.900 -0.111 0.000 1.008 263 G CA 0.484 45.610 45.100 0.044 0.000 0.724 263 G HN 0.688 nan 8.290 nan 0.000 0.514 264 Y N -1.308 118.604 120.300 -0.648 0.000 2.483 264 Y HA 0.159 4.710 4.550 0.001 0.000 0.291 264 Y C 2.102 177.724 175.900 -0.463 0.000 1.143 264 Y CA 1.612 59.065 58.100 -1.078 0.000 1.289 264 Y CB 0.082 37.650 38.460 -1.488 0.000 0.983 264 Y HN 0.412 nan 8.280 nan 0.000 0.556 265 Q N -0.045 119.329 119.800 -0.710 0.000 2.247 265 Q HA 0.135 4.476 4.340 0.001 0.000 0.211 265 Q C 1.778 177.584 176.000 -0.323 0.000 0.861 265 Q CA 0.048 55.544 55.803 -0.512 0.000 0.949 265 Q CB 0.762 29.259 28.738 -0.402 0.000 1.115 265 Q HN 0.431 nan 8.270 nan 0.000 0.507 266 V N 0.824 120.584 119.914 -0.257 0.000 2.490 266 V HA -0.267 3.854 4.120 0.001 0.000 0.250 266 V C 2.372 178.373 176.094 -0.154 0.000 1.061 266 V CA 2.219 64.434 62.300 -0.141 0.000 1.064 266 V CB -0.520 31.265 31.823 -0.063 0.000 0.670 266 V HN 0.494 nan 8.190 nan 0.000 0.461 267 S N 0.064 115.605 115.700 -0.265 0.000 2.399 267 S HA -0.197 4.273 4.470 0.001 0.000 0.231 267 S C 1.913 176.418 174.600 -0.158 0.000 1.022 267 S CA 1.514 59.578 58.200 -0.227 0.000 0.983 267 S CB -0.854 62.183 63.200 -0.272 0.000 0.803 267 S HN 0.582 nan 8.310 nan 0.000 0.480 268 F N 2.294 122.207 119.950 -0.062 0.000 2.146 268 F HA 0.083 4.611 4.527 0.001 0.000 0.298 268 F C 3.031 178.779 175.800 -0.087 0.000 1.096 268 F CA 0.514 58.463 58.000 -0.086 0.000 1.275 268 F CB -0.647 38.273 39.000 -0.134 0.000 1.008 268 F HN 0.323 nan 8.300 nan 0.000 0.480 269 A N -0.019 122.850 122.820 0.082 0.000 1.933 269 A HA -0.244 4.077 4.320 0.001 0.000 0.218 269 A C 2.089 179.673 177.584 0.000 0.000 1.175 269 A CA 1.942 53.983 52.037 0.006 0.000 0.628 269 A CB -0.813 18.167 19.000 -0.034 0.000 0.814 269 A HN 0.467 nan 8.150 nan 0.000 0.444 270 E N -0.144 120.053 120.200 -0.004 0.000 2.072 270 E HA -0.174 4.176 4.350 0.001 0.000 0.190 270 E C 1.937 178.538 176.600 0.002 0.000 0.982 270 E CA 1.260 57.657 56.400 -0.006 0.000 0.803 270 E CB -0.078 29.614 29.700 -0.014 0.000 0.755 270 E HN 0.616 nan 8.360 nan 0.000 0.453 271 K N 0.173 120.583 120.400 0.017 0.000 2.097 271 K HA -0.072 4.249 4.320 0.001 0.000 0.205 271 K C 2.168 178.775 176.600 0.011 0.000 1.050 271 K CA 1.164 57.463 56.287 0.020 0.000 0.938 271 K CB -0.036 32.491 32.500 0.045 0.000 0.718 271 K HN 0.214 nan 8.250 nan 0.000 0.442 272 I N 0.637 121.219 120.570 0.019 0.000 2.315 272 I HA -0.248 3.922 4.170 0.001 0.000 0.248 272 I C 2.664 178.776 176.117 -0.009 0.000 1.117 272 I CA 0.947 62.247 61.300 0.001 0.000 1.404 272 I CB -0.152 37.851 38.000 0.004 0.000 1.071 272 I HN 0.144 nan 8.210 nan 0.000 0.419 273 R N 0.864 121.358 120.500 -0.009 0.000 2.073 273 R HA -0.251 4.089 4.340 0.001 0.000 0.234 273 R C 2.262 178.556 176.300 -0.010 0.000 1.134 273 R CA 1.998 58.091 56.100 -0.012 0.000 0.952 273 R CB -0.081 30.212 30.300 -0.012 0.000 0.850 273 R HN 0.201 nan 8.270 nan 0.000 0.433 274 E N 0.386 120.581 120.200 -0.008 0.000 2.046 274 E HA -0.166 4.185 4.350 0.001 0.000 0.190 274 E C 1.897 178.488 176.600 -0.014 0.000 0.982 274 E CA 1.669 58.063 56.400 -0.009 0.000 0.800 274 E CB 0.046 29.742 29.700 -0.007 0.000 0.756 274 E HN 0.419 nan 8.360 nan 0.000 0.449 275 Q N -0.899 118.889 119.800 -0.019 0.000 2.187 275 Q HA 0.129 4.470 4.340 0.001 0.000 0.199 275 Q C 1.505 177.482 176.000 -0.039 0.000 0.957 275 Q CA 1.082 56.866 55.803 -0.031 0.000 0.857 275 Q CB 0.215 28.929 28.738 -0.040 0.000 0.929 275 Q HN 0.325 nan 8.270 nan 0.000 0.453 276 A N 0.571 123.371 122.820 -0.034 0.000 2.348 276 A HA 0.082 4.402 4.320 0.001 0.000 0.224 276 A C -0.078 177.497 177.584 -0.015 0.000 1.227 276 A CA 0.109 52.126 52.037 -0.034 0.000 0.885 276 A CB 0.138 19.117 19.000 -0.036 0.000 0.933 276 A HN 0.331 nan 8.150 nan 0.000 0.506 280 T N -0.743 113.764 114.554 -0.077 0.000 2.906 280 T HA 0.836 5.186 4.350 0.001 0.000 0.295 280 T C 0.108 174.746 174.700 -0.104 0.000 1.075 280 T CA -0.177 61.856 62.100 -0.110 0.000 1.005 280 T CB 1.867 70.688 68.868 -0.078 0.000 1.136 280 T HN 1.982 nan 8.240 nan 0.000 0.498 281 G N 0.109 108.800 108.800 -0.182 0.000 2.368 281 G HA2 0.653 4.614 3.960 0.001 0.000 0.320 281 G HA3 0.653 4.614 3.960 0.001 0.000 0.320 281 G C -0.368 174.405 174.900 -0.212 0.000 1.158 281 G CA -0.813 44.196 45.100 -0.152 0.000 0.912 281 G HN 1.094 nan 8.290 nan 0.000 0.456 282 A N 1.536 124.331 122.820 -0.040 0.000 2.301 282 A HA 0.815 5.136 4.320 0.001 0.000 0.312 282 A C -0.518 177.053 177.584 -0.021 0.000 1.182 282 A CA -0.723 51.282 52.037 -0.053 0.000 0.826 282 A CB 1.738 20.734 19.000 -0.006 0.000 1.134 282 A HN 1.526 nan 8.150 nan 0.000 0.501 283 V N 1.326 121.193 119.914 -0.078 0.000 3.048 283 V HA 0.850 4.971 4.120 0.001 0.000 0.303 283 V C 0.069 176.115 176.094 -0.081 0.000 1.214 283 V CA 0.972 63.258 62.300 -0.024 0.000 0.984 283 V CB 1.960 33.762 31.823 -0.035 0.000 1.054 283 V HN 2.569 nan 8.190 nan 0.000 0.430 287 T N -0.883 113.707 114.554 0.060 0.000 3.111 287 T HA 0.280 4.631 4.350 0.001 0.000 0.284 287 T C -0.254 174.598 174.700 0.253 0.000 0.983 287 T CA -0.116 62.023 62.100 0.065 0.000 0.900 287 T CB 0.091 69.002 68.868 0.072 0.000 1.132 287 T HN 0.661 nan 8.240 nan 0.000 0.531 288 D N -0.604 119.983 120.400 0.311 0.000 2.599 288 D HA 0.351 4.992 4.640 0.001 0.000 0.252 288 D C 1.121 177.605 176.300 0.306 0.000 1.232 288 D CA -0.359 53.857 54.000 0.360 0.000 0.819 288 D CB 1.192 42.105 40.800 0.189 0.000 1.401 288 D HN -0.015 nan 8.370 nan 0.000 0.429 289 G N 0.396 109.285 108.800 0.148 0.000 2.432 289 G HA2 -0.082 3.878 3.960 0.001 0.000 0.219 289 G HA3 -0.082 3.878 3.960 0.001 0.000 0.219 289 G C 0.742 175.687 174.900 0.075 0.000 1.135 289 G CA 0.747 45.887 45.100 0.067 0.000 0.767 289 G HN 0.472 nan 8.290 nan 0.000 0.550 293 E N 1.044 121.259 120.200 0.026 0.000 2.077 293 E HA -0.176 4.175 4.350 0.001 0.000 0.193 293 E C 1.793 178.406 176.600 0.021 0.000 0.989 293 E CA 1.716 58.123 56.400 0.012 0.000 0.800 293 E CB -0.077 29.635 29.700 0.021 0.000 0.746 293 E HN 0.505 nan 8.360 nan 0.000 0.452 294 E N 0.554 120.772 120.200 0.031 0.000 2.085 294 E HA -0.194 4.157 4.350 0.001 0.000 0.194 294 E C 2.156 178.772 176.600 0.026 0.000 0.994 294 E CA 1.352 57.770 56.400 0.030 0.000 0.801 294 E CB -0.276 29.447 29.700 0.037 0.000 0.743 294 E HN 0.437 nan 8.360 nan 0.000 0.453 295 I N 0.744 121.332 120.570 0.030 0.000 2.163 295 I HA -0.316 3.854 4.170 0.001 0.000 0.243 295 I C 2.609 178.736 176.117 0.017 0.000 1.085 295 I CA 0.924 62.239 61.300 0.024 0.000 1.347 295 I CB -0.246 37.772 38.000 0.029 0.000 1.044 295 I HN 0.115 nan 8.210 nan 0.000 0.408 296 L N -0.323 120.909 121.223 0.015 0.000 2.027 296 L HA -0.191 4.149 4.340 0.001 0.000 0.206 296 L C 2.695 179.571 176.870 0.010 0.000 1.074 296 L CA 1.114 55.959 54.840 0.009 0.000 0.745 296 L CB -0.675 41.384 42.059 -0.000 0.000 0.898 296 L HN 0.277 nan 8.230 nan 0.000 0.433 297 Q N -0.115 119.692 119.800 0.012 0.000 2.167 297 Q HA -0.111 4.230 4.340 0.001 0.000 0.202 297 Q C 1.465 177.473 176.000 0.013 0.000 0.970 297 Q CA 0.960 56.771 55.803 0.014 0.000 0.855 297 Q CB -0.290 28.458 28.738 0.017 0.000 0.911 297 Q HN 0.479 nan 8.270 nan 0.000 0.438 298 N N -0.148 118.560 118.700 0.013 0.000 2.383 298 N HA 0.028 4.769 4.740 0.001 0.000 0.192 298 N C 0.462 175.976 175.510 0.008 0.000 1.141 298 N CA 0.767 53.824 53.050 0.011 0.000 0.851 298 N CB 0.550 39.045 38.487 0.013 0.000 0.976 298 N HN 0.362 nan 8.380 nan 0.000 0.465 299 G N 1.322 110.126 108.800 0.008 0.000 2.221 299 G HA2 -0.337 3.624 3.960 0.001 0.000 0.265 299 G HA3 -0.337 3.624 3.960 0.001 0.000 0.265 299 G C 0.995 175.896 174.900 0.002 0.000 1.041 299 G CA 0.212 45.315 45.100 0.005 0.000 0.807 299 G HN 0.417 nan 8.290 nan 0.000 0.502 300 R N -0.388 120.113 120.500 0.003 0.000 2.246 300 R HA 0.536 4.877 4.340 0.001 0.000 0.199 300 R C 1.127 177.424 176.300 -0.006 0.000 0.984 300 R CA 1.192 57.291 56.100 -0.002 0.000 1.015 300 R CB 0.342 30.641 30.300 -0.001 0.000 0.930 300 R HN 1.032 nan 8.270 nan 0.000 0.475 301 A N 0.157 122.976 122.820 -0.001 0.000 2.566 301 A HA 0.330 4.651 4.320 0.001 0.000 0.290 301 A C -1.297 176.290 177.584 0.006 0.000 1.071 301 A CA -0.755 51.280 52.037 -0.003 0.000 0.658 301 A CB 1.096 20.096 19.000 0.001 0.000 1.285 301 A HN 0.007 nan 8.150 nan 0.000 0.427 302 D N -0.649 119.755 120.400 0.007 0.000 2.422 302 D HA 0.358 4.999 4.640 0.001 0.000 0.218 302 D C -0.070 176.250 176.300 0.034 0.000 1.047 302 D CA 0.591 54.599 54.000 0.014 0.000 0.885 302 D CB 0.404 41.206 40.800 0.003 0.000 1.035 302 D HN 0.345 nan 8.370 nan 0.000 0.502 303 L N 1.084 122.348 121.223 0.069 0.000 2.388 303 L HA 0.443 4.783 4.340 0.001 0.000 0.264 303 L C -1.125 175.857 176.870 0.186 0.000 0.998 303 L CA -0.990 53.919 54.840 0.115 0.000 0.817 303 L CB 2.686 44.844 42.059 0.164 0.000 1.338 303 L HN -0.140 nan 8.230 nan 0.000 0.414 304 I N 2.281 122.935 120.570 0.140 0.000 2.354 304 I HA 0.292 4.463 4.170 0.001 0.000 0.286 304 I C -0.498 175.729 176.117 0.184 0.000 1.007 304 I CA -0.251 61.148 61.300 0.165 0.000 1.167 304 I CB 0.899 38.953 38.000 0.091 0.000 1.320 304 I HN 0.283 nan 8.210 nan 0.000 0.458 305 F N 6.375 126.327 119.950 0.003 0.000 2.420 305 F HA 0.415 4.943 4.527 0.001 0.000 0.352 305 F C 0.523 176.311 175.800 -0.020 0.000 1.108 305 F CA -0.362 57.645 58.000 0.012 0.000 1.162 305 F CB 0.895 39.905 39.000 0.017 0.000 1.118 305 F HN 0.159 nan 8.300 nan 0.000 0.510 306 I N 3.157 123.770 120.570 0.072 0.000 2.436 306 I HA 0.349 4.520 4.170 0.001 0.000 0.289 306 I C 0.643 176.762 176.117 0.002 0.000 1.010 306 I CA -0.199 61.066 61.300 -0.060 0.000 1.098 306 I CB 1.020 38.840 38.000 -0.300 0.000 1.266 306 I HN 0.694 nan 8.210 nan 0.000 0.434 307 G N 5.684 114.499 108.800 0.024 0.000 2.529 307 G HA2 0.105 4.066 3.960 0.001 0.000 0.220 307 G HA3 0.105 4.066 3.960 0.001 0.000 0.220 307 G C 1.231 176.158 174.900 0.045 0.000 1.976 307 G CA -0.037 45.107 45.100 0.072 0.000 0.789 307 G HN 0.489 nan 8.290 nan 0.000 0.695 308 R N 0.321 120.850 120.500 0.049 0.000 2.127 308 R HA -0.045 4.296 4.340 0.001 0.000 0.238 308 R C 2.322 178.631 176.300 0.015 0.000 1.134 308 R CA 1.420 57.549 56.100 0.047 0.000 0.975 308 R CB -0.105 30.228 30.300 0.055 0.000 0.865 308 R HN 0.389 nan 8.270 nan 0.000 0.447 309 E N 0.925 121.098 120.200 -0.045 0.000 2.204 309 E HA -0.104 4.247 4.350 0.001 0.000 0.194 309 E C 1.523 178.096 176.600 -0.044 0.000 0.989 309 E CA 0.921 57.279 56.400 -0.069 0.000 0.824 309 E CB -0.050 29.530 29.700 -0.199 0.000 0.756 309 E HN 0.287 nan 8.360 nan 0.000 0.477 310 L N -0.146 121.044 121.223 -0.055 0.000 2.478 310 L HA 0.007 4.347 4.340 0.001 0.000 0.223 310 L C 1.881 178.785 176.870 0.057 0.000 1.140 310 L CA 0.241 55.095 54.840 0.024 0.000 0.842 310 L CB -0.055 42.018 42.059 0.023 0.000 0.953 310 L HN 0.224 nan 8.230 nan 0.000 0.452 311 L N -1.111 120.151 121.223 0.064 0.000 2.179 311 L HA -0.082 4.259 4.340 0.001 0.000 0.208 311 L C 2.557 179.467 176.870 0.066 0.000 1.096 311 L CA 0.848 55.742 54.840 0.090 0.000 0.779 311 L CB -0.308 41.815 42.059 0.106 0.000 0.922 311 L HN 0.203 nan 8.230 nan 0.000 0.443 312 R N -0.506 120.027 120.500 0.054 0.000 2.100 312 R HA -0.024 4.317 4.340 0.001 0.000 0.220 312 R C 0.113 176.438 176.300 0.042 0.000 1.091 312 R CA 0.712 56.840 56.100 0.046 0.000 0.986 312 R CB 0.143 30.472 30.300 0.048 0.000 0.888 312 R HN 0.077 nan 8.270 nan 0.000 0.444 313 D N -0.218 120.223 120.400 0.068 0.000 2.346 313 D HA 0.130 4.771 4.640 0.001 0.000 0.255 313 D C -2.007 174.377 176.300 0.140 0.000 1.276 313 D CA -2.285 51.768 54.000 0.089 0.000 0.941 313 D CB 1.518 42.414 40.800 0.161 0.000 1.199 313 D HN -0.154 nan 8.370 nan 0.000 0.537 314 P HA -0.062 nan 4.420 nan 0.000 0.222 314 P C 0.766 178.363 177.300 0.495 0.000 1.147 314 P CA 0.661 63.855 63.100 0.156 0.000 0.790 314 P CB 0.007 31.700 31.700 -0.011 0.000 0.780 315 F N -1.607 118.446 119.950 0.172 0.000 2.819 315 F HA 0.184 4.712 4.527 0.001 0.000 0.294 315 F C 1.686 177.540 175.800 0.089 0.000 1.166 315 F CA -1.058 57.039 58.000 0.162 0.000 1.374 315 F CB -0.308 38.761 39.000 0.116 0.000 0.956 315 F HN -0.200 nan 8.300 nan 0.000 0.509 316 F N 1.986 122.060 119.950 0.207 0.000 2.147 316 F HA -0.334 4.193 4.527 0.001 0.000 0.301 316 F C 2.221 178.101 175.800 0.133 0.000 1.084 316 F CA 1.721 59.798 58.000 0.128 0.000 1.268 316 F CB -0.223 38.849 39.000 0.119 0.000 1.009 316 F HN 0.078 nan 8.300 nan 0.000 0.486 317 A N 0.596 123.491 122.820 0.125 0.000 1.908 317 A HA -0.244 4.077 4.320 0.001 0.000 0.218 317 A C 2.437 179.984 177.584 -0.062 0.000 1.181 317 A CA 1.858 53.955 52.037 0.100 0.000 0.627 317 A CB -0.910 18.267 19.000 0.296 0.000 0.818 317 A HN 0.524 nan 8.150 nan 0.000 0.445 318 R N -0.937 119.425 120.500 -0.230 0.000 2.075 318 R HA -0.106 4.235 4.340 0.001 0.000 0.232 318 R C 2.141 178.238 176.300 -0.339 0.000 1.126 318 R CA 1.958 57.769 56.100 -0.481 0.000 0.963 318 R CB -0.616 28.995 30.300 -1.147 0.000 0.858 318 R HN 0.476 nan 8.270 nan 0.000 0.435 319 T N 0.773 115.158 114.554 -0.282 0.000 2.720 319 T HA -0.135 4.215 4.350 0.001 0.000 0.268 319 T C 1.826 176.383 174.700 -0.237 0.000 1.037 319 T CA 1.483 63.453 62.100 -0.217 0.000 1.144 319 T CB -0.310 68.482 68.868 -0.127 0.000 0.864 319 T HN 0.467 nan 8.240 nan 0.000 0.444 320 A N 1.357 123.938 122.820 -0.398 0.000 1.930 320 A HA 0.199 4.520 4.320 0.001 0.000 0.217 320 A C 2.648 180.228 177.584 -0.006 0.000 1.175 320 A CA 1.754 53.612 52.037 -0.298 0.000 0.627 320 A CB -1.066 17.591 19.000 -0.572 0.000 0.815 320 A HN 0.506 nan 8.150 nan 0.000 0.443 321 A N -0.280 122.533 122.820 -0.012 0.000 1.902 321 A HA -0.146 4.175 4.320 0.001 0.000 0.217 321 A C 2.118 179.644 177.584 -0.096 0.000 1.181 321 A CA 1.764 53.726 52.037 -0.125 0.000 0.623 321 A CB -0.344 18.381 19.000 -0.459 0.000 0.818 321 A HN 0.352 nan 8.150 nan 0.000 0.443 322 K N -0.102 120.226 120.400 -0.119 0.000 2.026 322 K HA -0.157 4.163 4.320 0.001 0.000 0.208 322 K C 2.154 178.726 176.600 -0.047 0.000 1.048 322 K CA 1.716 57.950 56.287 -0.088 0.000 0.929 322 K CB -0.531 31.906 32.500 -0.105 0.000 0.713 322 K HN 0.716 nan 8.250 nan 0.000 0.439 323 Q N 0.333 120.109 119.800 -0.040 0.000 2.135 323 Q HA -0.073 4.268 4.340 0.001 0.000 0.204 323 Q C 1.831 177.838 176.000 0.012 0.000 0.981 323 Q CA 1.007 56.804 55.803 -0.011 0.000 0.856 323 Q CB -0.088 28.645 28.738 -0.007 0.000 0.902 323 Q HN 0.246 nan 8.270 nan 0.000 0.425 324 L N 0.603 121.844 121.223 0.030 0.000 2.611 324 L HA 0.086 4.427 4.340 0.001 0.000 0.229 324 L C 0.148 177.038 176.870 0.033 0.000 1.137 324 L CA -0.335 54.537 54.840 0.054 0.000 0.901 324 L CB -0.239 41.892 42.059 0.120 0.000 1.098 324 L HN 0.280 nan 8.230 nan 0.000 0.456 325 N N 0.674 119.377 118.700 0.006 0.000 2.725 325 N HA -0.200 4.541 4.740 0.001 0.000 0.251 325 N C -0.203 175.301 175.510 -0.011 0.000 1.031 325 N CA 1.080 54.126 53.050 -0.007 0.000 0.720 325 N CB -0.709 37.780 38.487 0.002 0.000 0.930 325 N HN 0.373 nan 8.380 nan 0.000 0.543 326 T N -0.791 113.743 114.554 -0.033 0.000 2.864 326 T HA 0.547 4.897 4.350 0.001 0.000 0.289 326 T C -1.515 173.110 174.700 -0.124 0.000 1.082 326 T CA -0.655 61.413 62.100 -0.055 0.000 1.009 326 T CB 1.172 70.030 68.868 -0.017 0.000 1.234 326 T HN 0.136 nan 8.240 nan 0.000 0.526 327 E N 1.513 121.634 120.200 -0.132 0.000 2.212 327 E HA 0.599 4.949 4.350 0.001 0.000 0.268 327 E C -0.552 175.920 176.600 -0.214 0.000 0.902 327 E CA -0.586 55.728 56.400 -0.143 0.000 0.779 327 E CB 2.114 31.771 29.700 -0.072 0.000 1.172 327 E HN 0.708 nan 8.360 nan 0.000 0.409 328 I N -1.749 118.697 120.570 -0.206 0.000 2.865 328 I HA 0.599 4.770 4.170 0.001 0.000 0.302 328 I C -2.572 173.516 176.117 -0.049 0.000 1.140 328 I CA -2.618 58.562 61.300 -0.201 0.000 1.021 328 I CB 1.790 39.555 38.000 -0.391 0.000 1.233 328 I HN 0.111 nan 8.210 nan 0.000 0.427 329 P HA 0.355 nan 4.420 nan 0.000 0.268 329 P C -0.743 176.526 177.300 -0.051 0.000 1.205 329 P CA -0.104 62.971 63.100 -0.041 0.000 0.771 329 P CB 0.845 32.510 31.700 -0.059 0.000 0.858 330 A N 4.419 127.163 122.820 -0.126 0.000 2.282 330 A HA 0.640 4.961 4.320 0.001 0.000 0.319 330 A C -2.298 174.936 177.584 -0.583 0.000 1.121 330 A CA -1.656 50.115 52.037 -0.442 0.000 0.836 330 A CB -0.156 18.661 19.000 -0.306 0.000 1.146 330 A HN 0.424 nan 8.150 nan 0.000 0.494 331 P HA 0.006 nan 4.420 nan 0.000 0.268 331 P C 1.054 178.029 177.300 -0.543 0.000 1.205 331 P CA -0.034 62.647 63.100 -0.699 0.000 0.771 331 P CB 0.961 32.087 31.700 -0.956 0.000 0.858 332 V N 3.158 122.855 119.914 -0.362 0.000 2.380 332 V HA -0.304 3.817 4.120 0.001 0.000 0.251 332 V C 2.152 178.119 176.094 -0.212 0.000 1.063 332 V CA 2.200 64.356 62.300 -0.240 0.000 1.055 332 V CB -0.913 30.809 31.823 -0.168 0.000 0.657 332 V HN 0.484 nan 8.190 nan 0.000 0.455 333 Q N -0.873 118.756 119.800 -0.285 0.000 2.364 333 Q HA -0.083 4.258 4.340 0.001 0.000 0.207 333 Q C 1.161 177.217 176.000 0.093 0.000 0.970 333 Q CA 1.346 57.064 55.803 -0.141 0.000 0.888 333 Q CB -0.125 28.499 28.738 -0.190 0.000 0.951 333 Q HN 0.832 nan 8.270 nan 0.000 0.469 334 Y N -0.900 119.257 120.300 -0.237 0.000 2.607 334 Y HA 0.233 4.783 4.550 0.001 0.000 0.266 334 Y C 1.138 176.937 175.900 -0.168 0.000 1.178 334 Y CA -0.709 57.258 58.100 -0.222 0.000 1.226 334 Y CB -0.023 38.179 38.460 -0.431 0.000 1.144 334 Y HN 0.081 nan 8.280 nan 0.000 0.528 335 E N 0.996 121.194 120.200 -0.003 0.000 2.455 335 E HA -0.106 4.245 4.350 0.001 0.000 0.202 335 E C 1.521 178.162 176.600 0.070 0.000 1.045 335 E CA 0.897 57.310 56.400 0.020 0.000 0.872 335 E CB 0.001 29.692 29.700 -0.015 0.000 0.792 335 E HN 0.269 nan 8.360 nan 0.000 0.542 336 R N -2.288 118.263 120.500 0.085 0.000 2.472 336 R HA 0.254 4.595 4.340 0.001 0.000 0.279 336 R C 1.233 177.593 176.300 0.100 0.000 0.953 336 R CA 0.473 56.616 56.100 0.072 0.000 1.088 336 R CB 0.984 31.318 30.300 0.057 0.000 1.197 336 R HN 0.154 nan 8.270 nan 0.000 0.536 337 G N -0.568 108.328 108.800 0.160 0.000 2.834 337 G HA2 -0.022 3.938 3.960 0.001 0.000 0.198 337 G HA3 -0.022 3.938 3.960 0.001 0.000 0.198 337 G C -0.075 175.010 174.900 0.307 0.000 1.070 337 G CA -0.291 44.929 45.100 0.199 0.000 0.771 337 G HN 0.008 nan 8.290 nan 0.000 0.601 338 W N 0.000 121.327 121.300 0.046 0.000 2.388 338 W HA 0.000 4.661 4.660 0.001 0.000 0.303 338 W CA 0.000 57.363 57.345 0.030 0.000 1.226 338 W CB 0.000 29.476 29.460 0.026 0.000 1.126 338 W HN 0.000 nan 8.180 nan 0.000 0.535