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 2z7l_1_A DATA FIRST_RESID 18 DATA SEQUENCE VFDVGPRYTN LSYIGEXXXG MVCSAYDNLN KVRVAIKKIS PFEHQTYCQR DATA SEQUENCE TLREIKILLR FRHENIIGIN DIIRAPTIEQ MKDVYIVQDL METDLYKLLK DATA SEQUENCE TQHLSNDHIC YFLYQILRGL KYIHSANVLH RDLKPSNLLL NTTCDLKICD DATA SEQUENCE FGLARVADPD HDHTGFLTEY VATRWYRAPE IMLNSKGYTK SIDIWSVGCI DATA SEQUENCE LAEMLSNRPI FPGKHYLDQL NHILGILGSP SQEDLNCIIN LKARNYLLSL DATA SEQUENCE PHKNKVPWNR LFPNADSKAL DLLDKMLTFN PHKRIEVEQA LAHPYLEQYY DATA SEQUENCE DPSDEPIAEA PFXXXXXXXX LPKEKLKELI FEETARFQPG 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 18 V HA 0.000 nan 4.120 nan 0.000 0.244 18 V C 0.000 176.284 176.094 0.316 0.000 1.182 18 V CA 0.000 62.423 62.300 0.205 0.000 1.235 18 V CB 0.000 31.902 31.823 0.132 0.000 1.184 19 F N 5.030 125.038 119.950 0.096 0.000 2.319 19 F HA 0.531 4.762 4.527 -0.492 0.000 0.356 19 F C 0.372 176.116 175.800 -0.094 0.000 1.100 19 F CA -0.624 57.425 58.000 0.083 0.000 1.220 19 F CB 0.986 40.024 39.000 0.064 0.000 1.506 19 F HN 0.701 nan 8.300 nan 0.000 0.512 20 D N 2.904 123.216 120.400 -0.147 0.000 2.453 20 D HA 0.217 4.562 4.640 -0.491 0.000 0.223 20 D C 0.074 176.061 176.300 -0.523 0.000 1.183 20 D CA 0.115 53.999 54.000 -0.194 0.000 0.933 20 D CB 0.554 41.338 40.800 -0.027 0.000 1.038 20 D HN 0.229 nan 8.370 nan 0.000 0.513 21 V N 1.998 121.672 119.914 -0.400 0.000 2.802 21 V HA 0.671 4.497 4.120 -0.491 0.000 0.350 21 V C 1.035 177.107 176.094 -0.037 0.000 1.233 21 V CA -0.098 61.995 62.300 -0.345 0.000 1.337 21 V CB -0.228 31.422 31.823 -0.289 0.000 1.497 21 V HN 0.562 nan 8.190 nan 0.000 0.616 22 G N 3.290 112.062 108.800 -0.046 0.000 2.668 22 G HA2 -0.222 3.443 3.960 -0.491 0.000 0.266 22 G HA3 -0.222 3.443 3.960 -0.491 0.000 0.266 22 G C -0.801 174.094 174.900 -0.009 0.000 1.328 22 G CA 0.315 45.408 45.100 -0.011 0.000 0.911 22 G HN 0.513 nan 8.290 nan 0.000 0.567 23 P HA -0.022 nan 4.420 nan 0.000 0.217 23 P C 1.694 178.937 177.300 -0.095 0.000 1.153 23 P CA 1.240 64.316 63.100 -0.040 0.000 0.843 23 P CB 0.010 31.688 31.700 -0.036 0.000 0.794 24 R N -0.138 120.236 120.500 -0.209 0.000 2.140 24 R HA -0.169 3.876 4.340 -0.491 0.000 0.250 24 R C 0.095 176.089 176.300 -0.509 0.000 1.150 24 R CA 1.416 57.256 56.100 -0.434 0.000 0.966 24 R CB -0.599 29.275 30.300 -0.710 0.000 0.869 24 R HN 0.162 nan 8.270 nan 0.000 0.445 25 Y N 0.735 121.023 120.300 -0.021 0.000 2.342 25 Y HA 0.297 4.553 4.550 -0.490 0.000 0.338 25 Y C 0.284 176.203 175.900 0.031 0.000 0.965 25 Y CA -0.522 57.575 58.100 -0.005 0.000 1.159 25 Y CB 1.764 40.213 38.460 -0.018 0.000 1.157 25 Y HN 0.075 nan 8.280 nan 0.000 0.486 26 T N -1.258 113.418 114.554 0.204 0.000 2.831 26 T HA 0.389 4.444 4.350 -0.491 0.000 0.287 26 T C -0.145 174.652 174.700 0.162 0.000 1.070 26 T CA -1.277 60.917 62.100 0.157 0.000 1.010 26 T CB 1.484 70.427 68.868 0.125 0.000 1.264 26 T HN 0.723 nan 8.240 nan 0.000 0.532 27 N N 0.168 118.929 118.700 0.101 0.000 2.648 27 N HA -0.127 4.319 4.740 -0.491 0.000 0.265 27 N C -0.622 174.925 175.510 0.061 0.000 1.100 27 N CA -0.185 52.905 53.050 0.068 0.000 0.715 27 N CB -1.148 37.373 38.487 0.057 0.000 0.881 27 N HN 0.589 nan 8.380 nan 0.000 0.548 28 L N 0.830 122.078 121.223 0.043 0.000 2.475 28 L HA 0.516 4.562 4.340 -0.491 0.000 0.253 28 L C 0.563 177.417 176.870 -0.026 0.000 1.198 28 L CA -0.130 54.709 54.840 -0.002 0.000 0.814 28 L CB 1.215 43.265 42.059 -0.014 0.000 1.134 28 L HN 0.506 nan 8.230 nan 0.000 0.478 29 S N -0.811 114.845 115.700 -0.074 0.000 2.605 29 S HA 0.153 4.329 4.470 -0.491 0.000 0.324 29 S C -1.023 173.541 174.600 -0.060 0.000 0.978 29 S CA -0.944 57.233 58.200 -0.038 0.000 0.864 29 S CB -0.159 63.032 63.200 -0.015 0.000 1.095 29 S HN 0.456 nan 8.310 nan 0.000 0.460 30 Y N 3.052 123.263 120.300 -0.147 0.000 2.986 30 Y HA 0.148 4.404 4.550 -0.491 0.000 0.342 30 Y C 0.876 176.709 175.900 -0.111 0.000 1.275 30 Y CA 0.704 58.713 58.100 -0.151 0.000 1.527 30 Y CB 0.205 38.606 38.460 -0.098 0.000 1.296 30 Y HN 0.843 nan 8.280 nan 0.000 0.628 31 I N 1.571 121.685 120.570 -0.761 0.000 4.193 31 I HA 0.297 4.173 4.170 -0.491 0.000 0.287 31 I C 0.864 176.629 176.117 -0.586 0.000 1.175 31 I CA 0.658 61.665 61.300 -0.489 0.000 1.320 31 I CB 1.026 38.833 38.000 -0.321 0.000 1.523 31 I HN 0.748 nan 8.210 nan 0.000 0.450 32 G N 0.203 108.475 108.800 -0.881 0.000 2.490 32 G HA2 0.432 4.097 3.960 -0.491 0.000 0.308 32 G HA3 0.432 4.097 3.960 -0.491 0.000 0.308 32 G C -1.878 172.813 174.900 -0.349 0.000 1.286 32 G CA -0.192 44.608 45.100 -0.500 0.000 0.825 32 G HN 0.003 nan 8.290 nan 0.000 0.479 38 M N 1.136 120.816 119.600 0.134 0.000 2.300 38 M HA 0.705 4.890 4.480 -0.491 0.000 0.348 38 M C -1.274 175.170 176.300 0.239 0.000 1.151 38 M CA -0.670 54.762 55.300 0.221 0.000 1.046 38 M CB 1.671 34.504 32.600 0.388 0.000 1.647 38 M HN 0.279 nan 8.290 nan 0.000 0.451 39 V N 4.842 124.750 119.914 -0.009 0.000 2.417 39 V HA 0.536 4.361 4.120 -0.491 0.000 0.291 39 V C -0.486 175.428 176.094 -0.300 0.000 1.024 39 V CA -0.558 61.706 62.300 -0.059 0.000 0.861 39 V CB 1.273 33.029 31.823 -0.111 0.000 0.985 39 V HN 1.055 nan 8.190 nan 0.000 0.436 40 C N 2.215 121.335 119.300 -0.300 0.000 2.973 40 C HA 0.764 4.929 4.460 -0.491 0.000 0.329 40 C C 0.379 175.250 174.990 -0.198 0.000 1.327 40 C CA -0.707 58.066 59.018 -0.409 0.000 1.632 40 C CB 2.201 29.454 27.740 -0.811 0.000 2.098 40 C HN 0.796 nan 8.230 nan 0.000 0.469 41 S N 0.635 116.243 115.700 -0.153 0.000 2.456 41 S HA 0.776 4.952 4.470 -0.491 0.000 0.316 41 S C -0.515 174.076 174.600 -0.015 0.000 1.089 41 S CA -0.143 58.019 58.200 -0.064 0.000 1.101 41 S CB 0.496 63.671 63.200 -0.043 0.000 0.995 41 S HN 1.093 nan 8.310 nan 0.000 0.468 42 A N 3.923 126.758 122.820 0.025 0.000 2.384 42 A HA 0.717 4.743 4.320 -0.491 0.000 0.312 42 A C -1.572 176.123 177.584 0.184 0.000 1.113 42 A CA -0.660 51.440 52.037 0.105 0.000 0.779 42 A CB 0.880 19.951 19.000 0.117 0.000 1.307 42 A HN 0.911 nan 8.150 nan 0.000 0.436 43 Y N 1.172 121.535 120.300 0.105 0.000 2.326 43 Y HA 0.371 4.626 4.550 -0.491 0.000 0.337 43 Y C -0.143 175.860 175.900 0.172 0.000 1.023 43 Y CA -0.694 57.469 58.100 0.104 0.000 1.143 43 Y CB 1.103 39.598 38.460 0.058 0.000 1.183 43 Y HN 0.646 nan 8.280 nan 0.000 0.485 44 D N 5.734 125.893 120.400 -0.403 0.000 2.422 44 D HA 0.029 4.374 4.640 -0.491 0.000 0.227 44 D C 0.214 176.137 176.300 -0.629 0.000 1.190 44 D CA 0.151 53.984 54.000 -0.277 0.000 0.905 44 D CB 0.264 41.035 40.800 -0.049 0.000 1.034 44 D HN 0.739 nan 8.370 nan 0.000 0.507 45 N N 2.834 121.284 118.700 -0.417 0.000 2.519 45 N HA -0.147 4.298 4.740 -0.491 0.000 0.186 45 N C 1.376 176.778 175.510 -0.180 0.000 1.062 45 N CA 0.302 53.223 53.050 -0.215 0.000 0.910 45 N CB 0.467 38.929 38.487 -0.042 0.000 0.958 45 N HN 0.434 nan 8.380 nan 0.000 0.445 46 L N 0.207 121.294 121.223 -0.226 0.000 2.416 46 L HA 0.172 4.217 4.340 -0.491 0.000 0.216 46 L C 0.786 177.590 176.870 -0.110 0.000 1.098 46 L CA 1.158 55.910 54.840 -0.146 0.000 0.840 46 L CB 0.067 42.034 42.059 -0.153 0.000 0.981 46 L HN 0.013 nan 8.230 nan 0.000 0.462 47 N N -0.747 117.864 118.700 -0.149 0.000 2.200 47 N HA 0.028 4.473 4.740 -0.491 0.000 0.224 47 N C -0.342 175.100 175.510 -0.115 0.000 1.179 47 N CA -0.205 52.786 53.050 -0.098 0.000 0.877 47 N CB 0.573 39.022 38.487 -0.063 0.000 1.072 47 N HN -0.089 nan 8.380 nan 0.000 0.519 48 K N 0.586 120.878 120.400 -0.181 0.000 3.012 48 K HA -0.157 3.869 4.320 -0.491 0.000 0.259 48 K C -0.732 175.871 176.600 0.005 0.000 0.989 48 K CA 0.676 56.934 56.287 -0.048 0.000 0.728 48 K CB -1.740 30.803 32.500 0.072 0.000 1.260 48 K HN 0.354 nan 8.250 nan 0.000 0.480 49 V N -4.511 115.264 119.914 -0.232 0.000 3.206 49 V HA 0.619 4.444 4.120 -0.491 0.000 0.305 49 V C -0.043 176.004 176.094 -0.078 0.000 1.257 49 V CA -1.411 60.885 62.300 -0.006 0.000 1.057 49 V CB 2.365 34.193 31.823 0.007 0.000 1.075 49 V HN 0.074 nan 8.190 nan 0.000 0.443 50 R N 0.457 121.032 120.500 0.125 0.000 2.536 50 R HA 0.882 4.928 4.340 -0.491 0.000 0.279 50 R C -0.619 175.711 176.300 0.051 0.000 1.001 50 R CA -0.295 55.888 56.100 0.139 0.000 1.027 50 R CB 1.896 32.305 30.300 0.182 0.000 1.096 50 R HN 1.038 nan 8.270 nan 0.000 0.502 51 V N -2.089 117.843 119.914 0.030 0.000 3.182 51 V HA 0.906 4.731 4.120 -0.491 0.000 0.308 51 V C -1.047 175.022 176.094 -0.041 0.000 1.240 51 V CA -1.215 61.074 62.300 -0.018 0.000 1.063 51 V CB 1.862 33.652 31.823 -0.055 0.000 1.076 51 V HN 0.838 nan 8.190 nan 0.000 0.446 52 A N 1.087 123.870 122.820 -0.063 0.000 2.340 52 A HA 0.956 4.981 4.320 -0.491 0.000 0.331 52 A C -0.749 176.793 177.584 -0.070 0.000 1.140 52 A CA -0.757 51.244 52.037 -0.060 0.000 0.801 52 A CB 0.967 19.936 19.000 -0.050 0.000 1.234 52 A HN 0.912 nan 8.150 nan 0.000 0.469 53 I N 0.868 121.436 120.570 -0.004 0.000 2.608 53 I HA 0.394 4.269 4.170 -0.491 0.000 0.295 53 I C -0.428 175.819 176.117 0.217 0.000 1.049 53 I CA -0.562 60.790 61.300 0.087 0.000 1.063 53 I CB 2.553 40.671 38.000 0.197 0.000 1.248 53 I HN 0.586 nan 8.210 nan 0.000 0.424 54 K N 4.788 125.280 120.400 0.154 0.000 2.450 54 K HA 0.355 4.380 4.320 -0.491 0.000 0.257 54 K C -0.840 175.767 176.600 0.012 0.000 0.953 54 K CA -0.822 55.539 56.287 0.123 0.000 0.844 54 K CB 2.268 34.771 32.500 0.005 0.000 1.103 54 K HN 0.404 nan 8.250 nan 0.000 0.429 55 K N 5.454 125.861 120.400 0.012 0.000 2.258 55 K HA 0.312 4.337 4.320 -0.491 0.000 0.284 55 K C -0.444 175.955 176.600 -0.336 0.000 1.051 55 K CA -0.426 55.589 56.287 -0.454 0.000 0.923 55 K CB 0.451 32.660 32.500 -0.485 0.000 1.046 55 K HN 0.663 nan 8.250 nan 0.000 0.474 56 I N 0.914 121.207 120.570 -0.461 0.000 2.545 56 I HA 0.427 4.302 4.170 -0.491 0.000 0.292 56 I C -0.818 175.041 176.117 -0.429 0.000 1.040 56 I CA -0.628 60.456 61.300 -0.358 0.000 1.068 56 I CB 2.363 40.174 38.000 -0.315 0.000 1.251 56 I HN 0.571 nan 8.210 nan 0.000 0.424 57 S N 3.288 118.757 115.700 -0.386 0.000 2.646 57 S HA 0.328 4.504 4.470 -0.491 0.000 0.217 57 S C -2.002 172.352 174.600 -0.409 0.000 0.836 57 S CA -0.414 57.549 58.200 -0.395 0.000 1.094 57 S CB 0.028 63.105 63.200 -0.204 0.000 1.557 57 S HN 0.772 nan 8.310 nan 0.000 0.449 58 P HA 0.238 nan 4.420 nan 0.000 0.255 58 P C 0.785 177.627 177.300 -0.764 0.000 1.248 58 P CA -0.162 62.484 63.100 -0.756 0.000 0.807 58 P CB -0.341 31.160 31.700 -0.332 0.000 1.150 59 F N 1.955 121.703 119.950 -0.336 0.000 2.141 59 F HA -0.204 4.029 4.527 -0.490 0.000 0.300 59 F C 2.292 177.967 175.800 -0.209 0.000 1.079 59 F CA 1.141 59.017 58.000 -0.208 0.000 1.264 59 F CB -1.340 37.584 39.000 -0.127 0.000 1.011 59 F HN 0.064 nan 8.300 nan 0.000 0.487 60 E N -0.734 119.409 120.200 -0.096 0.000 2.058 60 E HA -0.192 3.863 4.350 -0.491 0.000 0.194 60 E C 0.462 177.113 176.600 0.084 0.000 0.997 60 E CA 1.350 57.761 56.400 0.018 0.000 0.801 60 E CB -0.566 29.207 29.700 0.121 0.000 0.746 60 E HN 0.498 nan 8.360 nan 0.000 0.450 61 H N 1.032 120.169 119.070 0.111 0.000 2.820 61 H HA 0.127 4.388 4.556 -0.492 0.000 0.278 61 H C 0.952 176.380 175.328 0.166 0.000 1.142 61 H CA -0.197 55.943 56.048 0.154 0.000 1.346 61 H CB 0.874 30.784 29.762 0.246 0.000 1.438 61 H HN 0.105 nan 8.280 nan 0.000 0.473 62 Q N 2.903 122.799 119.800 0.160 0.000 2.197 62 Q HA -0.167 3.878 4.340 -0.491 0.000 0.207 62 Q C 1.142 177.180 176.000 0.064 0.000 0.984 62 Q CA 1.773 57.633 55.803 0.095 0.000 0.869 62 Q CB -0.151 28.625 28.738 0.062 0.000 0.906 62 Q HN 0.674 nan 8.270 nan 0.000 0.426 63 T N -0.617 113.970 114.554 0.055 0.000 3.496 63 T HA -0.061 3.994 4.350 -0.491 0.000 0.253 63 T C -0.380 174.074 174.700 -0.409 0.000 1.134 63 T CA 0.323 62.333 62.100 -0.150 0.000 0.993 63 T CB -0.409 68.340 68.868 -0.197 0.000 1.018 63 T HN 0.367 nan 8.240 nan 0.000 0.571 64 Y N -1.953 118.377 120.300 0.050 0.000 2.954 64 Y HA 0.325 4.581 4.550 -0.491 0.000 0.267 64 Y C 1.593 177.460 175.900 -0.055 0.000 1.093 64 Y CA -0.834 57.280 58.100 0.024 0.000 1.257 64 Y CB -0.190 38.359 38.460 0.147 0.000 1.317 64 Y HN 0.352 nan 8.280 nan 0.000 0.587 65 C N -1.174 118.165 119.300 0.065 0.000 2.406 65 C HA -0.004 4.161 4.460 -0.491 0.000 0.343 65 C C 2.600 177.613 174.990 0.038 0.000 1.397 65 C CA 0.541 59.584 59.018 0.042 0.000 2.069 65 C CB -0.118 27.694 27.740 0.121 0.000 2.374 65 C HN 0.536 nan 8.230 nan 0.000 0.545 66 Q N 1.022 120.838 119.800 0.027 0.000 2.181 66 Q HA -0.228 3.817 4.340 -0.491 0.000 0.205 66 Q C 2.386 178.390 176.000 0.006 0.000 0.980 66 Q CA 1.321 57.135 55.803 0.018 0.000 0.862 66 Q CB -0.196 28.544 28.738 0.003 0.000 0.905 66 Q HN 0.573 nan 8.270 nan 0.000 0.429 67 R N -0.624 119.872 120.500 -0.008 0.000 2.148 67 R HA -0.087 3.958 4.340 -0.491 0.000 0.227 67 R C 1.440 177.734 176.300 -0.010 0.000 1.103 67 R CA 1.600 57.692 56.100 -0.014 0.000 0.983 67 R CB 0.076 30.366 30.300 -0.016 0.000 0.874 67 R HN 0.152 nan 8.270 nan 0.000 0.451 68 T N 1.104 115.652 114.554 -0.010 0.000 2.978 68 T HA 0.030 4.085 4.350 -0.491 0.000 0.262 68 T C 1.627 176.326 174.700 -0.001 0.000 1.063 68 T CA 0.312 62.395 62.100 -0.028 0.000 1.140 68 T CB 0.074 68.895 68.868 -0.079 0.000 0.886 68 T HN 0.150 nan 8.240 nan 0.000 0.470 69 L N 0.691 121.929 121.223 0.025 0.000 2.109 69 L HA 0.033 4.079 4.340 -0.491 0.000 0.207 69 L C 2.692 179.583 176.870 0.036 0.000 1.086 69 L CA 1.341 56.209 54.840 0.045 0.000 0.760 69 L CB -0.263 41.832 42.059 0.060 0.000 0.910 69 L HN 0.192 nan 8.230 nan 0.000 0.437 70 R N -0.079 120.436 120.500 0.024 0.000 2.075 70 R HA -0.246 3.800 4.340 -0.491 0.000 0.230 70 R C 2.139 178.424 176.300 -0.025 0.000 1.140 70 R CA 1.970 58.085 56.100 0.024 0.000 0.928 70 R CB -0.335 29.974 30.300 0.015 0.000 0.834 70 R HN 0.386 nan 8.270 nan 0.000 0.429 71 E N 0.757 120.933 120.200 -0.039 0.000 2.070 71 E HA -0.235 3.820 4.350 -0.491 0.000 0.197 71 E C 2.002 178.533 176.600 -0.115 0.000 1.004 71 E CA 1.604 57.958 56.400 -0.077 0.000 0.805 71 E CB -0.129 29.555 29.700 -0.026 0.000 0.744 71 E HN 0.287 nan 8.360 nan 0.000 0.451 72 I N 0.775 121.313 120.570 -0.052 0.000 2.118 72 I HA -0.356 3.519 4.170 -0.491 0.000 0.241 72 I C 2.550 178.651 176.117 -0.026 0.000 1.070 72 I CA 1.719 63.002 61.300 -0.029 0.000 1.327 72 I CB -0.352 37.657 38.000 0.015 0.000 1.034 72 I HN 0.121 nan 8.210 nan 0.000 0.405 73 K N 0.803 121.210 120.400 0.012 0.000 2.009 73 K HA -0.171 3.854 4.320 -0.491 0.000 0.210 73 K C 2.033 178.632 176.600 -0.002 0.000 1.049 73 K CA 1.600 57.939 56.287 0.087 0.000 0.929 73 K CB -0.285 32.332 32.500 0.195 0.000 0.714 73 K HN 0.313 nan 8.250 nan 0.000 0.440 74 I N 0.572 120.966 120.570 -0.293 0.000 2.315 74 I HA -0.240 3.636 4.170 -0.491 0.000 0.248 74 I C 2.085 177.613 176.117 -0.983 0.000 1.117 74 I CA 0.670 61.378 61.300 -0.988 0.000 1.404 74 I CB -0.140 37.181 38.000 -1.131 0.000 1.071 74 I HN 0.087 nan 8.210 nan 0.000 0.419 75 L N 0.255 121.128 121.223 -0.583 0.000 2.156 75 L HA -0.073 3.973 4.340 -0.491 0.000 0.208 75 L C 2.240 179.020 176.870 -0.149 0.000 1.095 75 L CA 1.643 56.236 54.840 -0.412 0.000 0.770 75 L CB -0.510 41.391 42.059 -0.263 0.000 0.914 75 L HN 0.166 nan 8.230 nan 0.000 0.439 76 L N -1.501 119.685 121.223 -0.062 0.000 2.109 76 L HA -0.153 3.893 4.340 -0.491 0.000 0.207 76 L C 2.637 179.561 176.870 0.090 0.000 1.086 76 L CA 0.704 55.578 54.840 0.057 0.000 0.760 76 L CB -0.382 41.735 42.059 0.097 0.000 0.910 76 L HN 0.198 nan 8.230 nan 0.000 0.437 77 R N 0.198 120.756 120.500 0.096 0.000 2.066 77 R HA -0.089 3.956 4.340 -0.491 0.000 0.232 77 R C 0.485 177.002 176.300 0.362 0.000 1.131 77 R CA 0.835 57.077 56.100 0.236 0.000 0.955 77 R CB -0.291 30.238 30.300 0.382 0.000 0.851 77 R HN -0.086 nan 8.270 nan 0.000 0.432 78 F N 0.832 120.788 119.950 0.009 0.000 2.563 78 F HA 0.240 4.470 4.527 -0.496 0.000 0.363 78 F C 0.410 176.222 175.800 0.021 0.000 1.123 78 F CA 0.121 58.170 58.000 0.080 0.000 1.307 78 F CB 0.645 39.596 39.000 -0.082 0.000 1.115 78 F HN -0.002 nan 8.300 nan 0.000 0.592 79 R N 2.118 122.690 120.500 0.120 0.000 2.713 79 R HA 0.331 4.376 4.340 -0.491 0.000 0.282 79 R C -2.080 174.068 176.300 -0.252 0.000 1.472 79 R CA -0.552 55.538 56.100 -0.017 0.000 1.060 79 R CB 0.346 30.679 30.300 0.056 0.000 1.237 79 R HN 0.756 nan 8.270 nan 0.000 0.484 80 H N 0.098 118.943 119.070 -0.376 0.000 3.029 80 H HA 0.256 4.519 4.556 -0.488 0.000 0.358 80 H C 0.050 175.243 175.328 -0.225 0.000 1.129 80 H CA -0.492 55.284 56.048 -0.452 0.000 1.230 80 H CB 1.750 31.037 29.762 -0.792 0.000 1.827 80 H HN 0.552 nan 8.280 nan 0.000 0.530 81 E N 1.913 121.835 120.200 -0.463 0.000 2.160 81 E HA -0.180 3.875 4.350 -0.491 0.000 0.195 81 E C 0.366 176.924 176.600 -0.070 0.000 0.991 81 E CA 1.378 57.636 56.400 -0.235 0.000 0.810 81 E CB 0.064 29.599 29.700 -0.274 0.000 0.742 81 E HN 0.549 nan 8.360 nan 0.000 0.466 82 N N -0.190 118.571 118.700 0.102 0.000 2.268 82 N HA 0.175 4.620 4.740 -0.491 0.000 0.204 82 N C -0.633 174.951 175.510 0.123 0.000 1.124 82 N CA 0.026 53.154 53.050 0.130 0.000 0.838 82 N CB 0.613 39.174 38.487 0.124 0.000 0.994 82 N HN 0.007 nan 8.380 nan 0.000 0.489 83 I N 0.587 121.235 120.570 0.129 0.000 2.533 83 I HA 0.273 4.148 4.170 -0.491 0.000 0.290 83 I C -0.611 175.562 176.117 0.092 0.000 1.056 83 I CA -1.176 60.207 61.300 0.138 0.000 1.057 83 I CB 2.053 40.136 38.000 0.139 0.000 1.240 83 I HN -0.112 nan 8.210 nan 0.000 0.423 84 I N 4.539 125.176 120.570 0.112 0.000 2.648 84 I HA 0.316 4.191 4.170 -0.491 0.000 0.284 84 I C 0.716 176.851 176.117 0.030 0.000 1.153 84 I CA 0.926 62.264 61.300 0.063 0.000 1.426 84 I CB 0.700 38.744 38.000 0.074 0.000 1.381 84 I HN 0.655 nan 8.210 nan 0.000 0.571 85 G N 6.873 115.680 108.800 0.012 0.000 2.597 85 G HA2 0.626 4.291 3.960 -0.491 0.000 0.317 85 G HA3 0.626 4.291 3.960 -0.491 0.000 0.317 85 G C -0.960 173.934 174.900 -0.010 0.000 1.230 85 G CA -0.741 44.361 45.100 0.004 0.000 0.996 85 G HN 0.558 nan 8.290 nan 0.000 0.490 86 I N 1.525 122.093 120.570 -0.003 0.000 2.328 86 I HA 0.157 4.033 4.170 -0.491 0.000 0.287 86 I C 0.276 176.374 176.117 -0.033 0.000 1.012 86 I CA -0.759 60.507 61.300 -0.056 0.000 1.195 86 I CB 1.759 39.711 38.000 -0.081 0.000 1.350 86 I HN 0.396 nan 8.210 nan 0.000 0.464 87 N N 3.808 122.465 118.700 -0.072 0.000 2.446 87 N HA -0.010 4.435 4.740 -0.491 0.000 0.179 87 N C -0.121 175.348 175.510 -0.069 0.000 1.054 87 N CA 0.669 53.714 53.050 -0.007 0.000 0.905 87 N CB 0.102 38.588 38.487 -0.002 0.000 0.973 87 N HN 0.655 nan 8.380 nan 0.000 0.448 88 D N -0.963 119.191 120.400 -0.410 0.000 2.766 88 D HA 0.334 4.680 4.640 -0.491 0.000 0.244 88 D C -1.678 174.123 176.300 -0.832 0.000 1.198 88 D CA -0.495 53.072 54.000 -0.720 0.000 0.739 88 D CB 0.930 41.661 40.800 -0.115 0.000 1.379 88 D HN -0.178 nan 8.370 nan 0.000 0.437 89 I N 2.125 122.141 120.570 -0.923 0.000 2.647 89 I HA 0.524 4.399 4.170 -0.491 0.000 0.295 89 I C -0.474 175.595 176.117 -0.080 0.000 1.078 89 I CA -0.946 60.110 61.300 -0.406 0.000 1.048 89 I CB 2.014 39.824 38.000 -0.315 0.000 1.239 89 I HN 0.337 nan 8.210 nan 0.000 0.421 90 I N 5.547 126.132 120.570 0.024 0.000 2.509 90 I HA 0.634 4.509 4.170 -0.491 0.000 0.293 90 I C -0.379 175.832 176.117 0.158 0.000 1.020 90 I CA -0.579 60.791 61.300 0.117 0.000 1.088 90 I CB 1.970 40.058 38.000 0.146 0.000 1.267 90 I HN 0.686 nan 8.210 nan 0.000 0.430 91 R N 4.007 124.597 120.500 0.149 0.000 2.752 91 R HA 0.798 4.843 4.340 -0.491 0.000 0.277 91 R C -1.466 174.927 176.300 0.155 0.000 1.024 91 R CA -0.980 55.218 56.100 0.163 0.000 0.866 91 R CB 0.981 31.379 30.300 0.163 0.000 1.278 91 R HN 0.547 nan 8.270 nan 0.000 0.473 92 A N 1.056 123.976 122.820 0.167 0.000 2.406 92 A HA 0.340 4.366 4.320 -0.491 0.000 0.243 92 A C -1.573 176.126 177.584 0.191 0.000 1.082 92 A CA -1.195 50.930 52.037 0.147 0.000 0.786 92 A CB -0.249 18.822 19.000 0.118 0.000 1.029 92 A HN 0.728 nan 8.150 nan 0.000 0.495 93 P HA 0.001 nan 4.420 nan 0.000 0.233 93 P C 0.358 177.811 177.300 0.255 0.000 1.167 93 P CA 1.383 64.583 63.100 0.167 0.000 0.770 93 P CB -0.130 31.631 31.700 0.101 0.000 0.837 94 T N -4.152 110.527 114.554 0.209 0.000 2.906 94 T HA 0.417 4.472 4.350 -0.491 0.000 0.295 94 T C 0.887 175.491 174.700 -0.160 0.000 1.061 94 T CA -0.765 61.385 62.100 0.082 0.000 1.000 94 T CB 1.494 70.358 68.868 -0.006 0.000 1.103 94 T HN -0.229 nan 8.240 nan 0.000 0.486 95 I N 0.635 120.773 120.570 -0.720 0.000 2.454 95 I HA -0.128 3.748 4.170 -0.491 0.000 0.254 95 I C 2.132 178.008 176.117 -0.402 0.000 1.156 95 I CA 1.396 62.150 61.300 -0.910 0.000 1.433 95 I CB 0.044 37.394 38.000 -1.083 0.000 1.082 95 I HN 0.760 nan 8.210 nan 0.000 0.432 96 E N 0.366 120.409 120.200 -0.262 0.000 2.028 96 E HA -0.242 3.813 4.350 -0.491 0.000 0.191 96 E C 2.107 178.642 176.600 -0.107 0.000 0.988 96 E CA 1.276 57.580 56.400 -0.160 0.000 0.799 96 E CB -0.140 29.494 29.700 -0.110 0.000 0.755 96 E HN 0.518 nan 8.360 nan 0.000 0.447 97 Q N -0.291 119.468 119.800 -0.068 0.000 2.311 97 Q HA 0.046 4.091 4.340 -0.491 0.000 0.203 97 Q C 0.587 176.590 176.000 0.004 0.000 0.954 97 Q CA 0.054 55.846 55.803 -0.018 0.000 0.885 97 Q CB -0.016 28.730 28.738 0.012 0.000 0.963 97 Q HN 0.297 nan 8.270 nan 0.000 0.471 98 M N 1.631 121.227 119.600 -0.008 0.000 2.356 98 M HA -0.052 4.134 4.480 -0.491 0.000 0.348 98 M C -0.133 176.183 176.300 0.026 0.000 1.595 98 M CA 0.427 55.755 55.300 0.047 0.000 1.095 98 M CB 0.359 33.010 32.600 0.084 0.000 1.963 98 M HN -0.078 nan 8.290 nan 0.000 0.459 99 K N 3.145 123.605 120.400 0.100 0.000 2.557 99 K HA 0.275 4.300 4.320 -0.491 0.000 0.246 99 K C -0.257 176.469 176.600 0.210 0.000 1.206 99 K CA 0.206 56.574 56.287 0.136 0.000 0.820 99 K CB -0.181 32.367 32.500 0.079 0.000 1.588 99 K HN 0.600 nan 8.250 nan 0.000 0.409 100 D N 1.623 122.062 120.400 0.066 0.000 2.313 100 D HA 0.260 4.606 4.640 -0.491 0.000 0.247 100 D C -0.345 175.866 176.300 -0.149 0.000 1.094 100 D CA -0.199 53.728 54.000 -0.122 0.000 0.925 100 D CB 1.850 42.492 40.800 -0.264 0.000 1.188 100 D HN -0.215 nan 8.370 nan 0.000 0.430 101 V N 1.934 121.645 119.914 -0.337 0.000 2.540 101 V HA 0.256 4.081 4.120 -0.491 0.000 0.302 101 V C -1.053 174.752 176.094 -0.481 0.000 1.035 101 V CA -0.779 61.383 62.300 -0.230 0.000 0.873 101 V CB 1.246 33.011 31.823 -0.097 0.000 0.992 101 V HN 0.391 nan 8.190 nan 0.000 0.428 102 Y N 4.540 124.764 120.300 -0.127 0.000 2.356 102 Y HA 0.595 4.850 4.550 -0.491 0.000 0.334 102 Y C 0.168 175.964 175.900 -0.174 0.000 0.958 102 Y CA -0.484 57.507 58.100 -0.181 0.000 1.196 102 Y CB 1.455 39.790 38.460 -0.209 0.000 1.137 102 Y HN 0.454 nan 8.280 nan 0.000 0.485 103 I N 4.641 125.172 120.570 -0.066 0.000 2.331 103 I HA 0.330 4.205 4.170 -0.491 0.000 0.292 103 I C -0.625 175.414 176.117 -0.130 0.000 0.998 103 I CA -0.824 60.402 61.300 -0.124 0.000 1.267 103 I CB 0.946 38.878 38.000 -0.114 0.000 1.386 103 I HN 0.239 nan 8.210 nan 0.000 0.476 104 V N 6.678 126.467 119.914 -0.209 0.000 2.427 104 V HA 0.440 4.265 4.120 -0.491 0.000 0.286 104 V C -0.131 175.862 176.094 -0.168 0.000 1.034 104 V CA -0.501 61.662 62.300 -0.228 0.000 0.893 104 V CB 1.446 33.056 31.823 -0.355 0.000 0.982 104 V HN 0.743 nan 8.190 nan 0.000 0.452 105 Q N 1.347 121.074 119.800 -0.121 0.000 2.501 105 Q HA 0.406 4.451 4.340 -0.491 0.000 0.288 105 Q C -1.539 174.429 176.000 -0.053 0.000 1.051 105 Q CA -1.126 54.633 55.803 -0.074 0.000 0.788 105 Q CB 2.164 30.871 28.738 -0.051 0.000 1.469 105 Q HN 0.647 nan 8.270 nan 0.000 0.416 106 D N 1.527 121.910 120.400 -0.029 0.000 2.488 106 D HA 0.041 4.387 4.640 -0.491 0.000 0.238 106 D C -0.559 175.732 176.300 -0.014 0.000 1.138 106 D CA 0.098 54.089 54.000 -0.015 0.000 0.873 106 D CB 0.625 41.423 40.800 -0.002 0.000 1.183 106 D HN 0.199 nan 8.370 nan 0.000 0.458 107 L N 3.986 125.204 121.223 -0.008 0.000 2.315 107 L HA 0.139 4.184 4.340 -0.491 0.000 0.283 107 L C -0.340 176.533 176.870 0.004 0.000 1.089 107 L CA -0.118 54.719 54.840 -0.006 0.000 0.833 107 L CB 0.235 42.295 42.059 0.002 0.000 1.170 107 L HN 0.198 nan 8.230 nan 0.000 0.442 108 M N 3.019 122.618 119.600 -0.001 0.000 2.368 108 M HA 0.274 4.459 4.480 -0.491 0.000 0.311 108 M C 0.911 177.216 176.300 0.008 0.000 1.168 108 M CA -0.392 54.913 55.300 0.007 0.000 1.044 108 M CB 0.940 33.541 32.600 0.002 0.000 1.506 108 M HN 0.446 nan 8.290 nan 0.000 0.475 109 E N 0.390 120.600 120.200 0.018 0.000 2.216 109 E HA 0.041 4.096 4.350 -0.491 0.000 0.192 109 E C 0.619 177.227 176.600 0.012 0.000 0.988 109 E CA 0.646 57.058 56.400 0.020 0.000 0.834 109 E CB 0.352 30.072 29.700 0.034 0.000 0.772 109 E HN 0.786 nan 8.360 nan 0.000 0.479 110 T N -1.400 113.157 114.554 0.006 0.000 2.674 110 T HA 0.300 4.355 4.350 -0.491 0.000 0.298 110 T C -2.150 172.541 174.700 -0.016 0.000 1.775 110 T CA -0.322 61.778 62.100 -0.001 0.000 0.960 110 T CB 0.352 69.222 68.868 0.002 0.000 1.976 110 T HN 0.083 nan 8.240 nan 0.000 0.459 111 D N -0.120 120.269 120.400 -0.018 0.000 2.559 111 D HA 0.439 4.784 4.640 -0.491 0.000 0.250 111 D C 1.026 177.285 176.300 -0.068 0.000 1.135 111 D CA -0.866 53.111 54.000 -0.037 0.000 0.955 111 D CB 0.314 41.111 40.800 -0.006 0.000 1.442 111 D HN 0.467 nan 8.370 nan 0.000 0.471 112 L N -0.151 121.002 121.223 -0.116 0.000 2.131 112 L HA -0.143 3.902 4.340 -0.491 0.000 0.210 112 L C 1.730 178.554 176.870 -0.076 0.000 1.092 112 L CA 1.231 55.963 54.840 -0.179 0.000 0.759 112 L CB -0.304 41.623 42.059 -0.219 0.000 0.903 112 L HN 0.554 nan 8.230 nan 0.000 0.435 113 Y N 1.035 121.284 120.300 -0.085 0.000 2.089 113 Y HA -0.327 3.926 4.550 -0.495 0.000 0.282 113 Y C 2.457 178.346 175.900 -0.018 0.000 1.139 113 Y CA 1.916 59.999 58.100 -0.028 0.000 1.123 113 Y CB -0.047 38.407 38.460 -0.010 0.000 0.980 113 Y HN -0.035 nan 8.280 nan 0.000 0.493 114 K N 0.039 120.517 120.400 0.129 0.000 2.147 114 K HA -0.128 3.898 4.320 -0.491 0.000 0.205 114 K C 1.878 178.444 176.600 -0.056 0.000 1.049 114 K CA 1.254 57.569 56.287 0.047 0.000 0.936 114 K CB -0.748 31.810 32.500 0.097 0.000 0.722 114 K HN 0.326 nan 8.250 nan 0.000 0.446 115 L N 0.371 121.552 121.223 -0.070 0.000 2.093 115 L HA -0.019 4.026 4.340 -0.491 0.000 0.208 115 L C 1.662 178.469 176.870 -0.106 0.000 1.085 115 L CA 1.469 56.258 54.840 -0.086 0.000 0.755 115 L CB -0.269 41.718 42.059 -0.120 0.000 0.904 115 L HN 0.139 nan 8.230 nan 0.000 0.435 116 L N -0.183 120.951 121.223 -0.148 0.000 2.141 116 L HA -0.178 3.867 4.340 -0.491 0.000 0.209 116 L C 1.949 178.737 176.870 -0.137 0.000 1.094 116 L CA 1.357 56.112 54.840 -0.141 0.000 0.763 116 L CB -0.495 41.469 42.059 -0.158 0.000 0.908 116 L HN 0.383 nan 8.230 nan 0.000 0.437 117 K N -1.459 118.826 120.400 -0.192 0.000 2.520 117 K HA 0.137 4.163 4.320 -0.491 0.000 0.205 117 K C 0.392 176.948 176.600 -0.073 0.000 1.035 117 K CA 0.445 56.641 56.287 -0.153 0.000 1.188 117 K CB 0.332 32.690 32.500 -0.236 0.000 0.894 117 K HN 0.050 nan 8.250 nan 0.000 0.497 118 T N -1.538 112.985 114.554 -0.051 0.000 3.245 118 T HA 0.056 4.111 4.350 -0.491 0.000 0.261 118 T C -0.284 174.415 174.700 -0.001 0.000 0.842 118 T CA -0.289 61.800 62.100 -0.019 0.000 0.858 118 T CB 0.456 69.315 68.868 -0.014 0.000 1.262 118 T HN 0.059 nan 8.240 nan 0.000 0.587 119 Q N 1.218 121.014 119.800 -0.007 0.000 2.297 119 Q HA 0.535 4.580 4.340 -0.491 0.000 0.268 119 Q C -1.213 174.817 176.000 0.051 0.000 1.045 119 Q CA -0.596 55.216 55.803 0.016 0.000 0.861 119 Q CB 1.691 30.421 28.738 -0.015 0.000 1.344 119 Q HN 0.449 nan 8.270 nan 0.000 0.452 120 H N 0.673 119.726 119.070 -0.029 0.000 2.541 120 H HA 0.471 4.733 4.556 -0.490 0.000 0.316 120 H C -0.908 174.409 175.328 -0.018 0.000 1.043 120 H CA -0.380 55.660 56.048 -0.013 0.000 1.232 120 H CB 0.269 30.029 29.762 -0.003 0.000 1.406 120 H HN 0.375 nan 8.280 nan 0.000 0.469 121 L N 4.373 125.364 121.223 -0.387 0.000 2.326 121 L HA 0.326 4.372 4.340 -0.491 0.000 0.278 121 L C 0.570 177.259 176.870 -0.302 0.000 1.092 121 L CA -0.842 53.860 54.840 -0.230 0.000 0.810 121 L CB 1.185 43.258 42.059 0.022 0.000 1.153 121 L HN 0.677 nan 8.230 nan 0.000 0.439 122 S N 0.747 116.431 115.700 -0.027 0.000 2.632 122 S HA 0.087 4.263 4.470 -0.491 0.000 0.267 122 S C 0.846 175.503 174.600 0.096 0.000 1.276 122 S CA -0.606 57.637 58.200 0.073 0.000 0.998 122 S CB 1.309 64.638 63.200 0.215 0.000 0.953 122 S HN 0.777 nan 8.310 nan 0.000 0.547 123 N N 0.664 119.414 118.700 0.083 0.000 2.094 123 N HA -0.211 4.235 4.740 -0.491 0.000 0.191 123 N C 0.635 176.198 175.510 0.090 0.000 1.023 123 N CA 1.675 54.787 53.050 0.103 0.000 0.857 123 N CB -0.240 38.311 38.487 0.106 0.000 1.013 123 N HN 0.641 nan 8.380 nan 0.000 0.426 124 D N -0.348 120.071 120.400 0.032 0.000 2.144 124 D HA -0.122 4.223 4.640 -0.491 0.000 0.199 124 D C 1.591 177.812 176.300 -0.131 0.000 0.984 124 D CA 1.119 55.082 54.000 -0.062 0.000 0.834 124 D CB -0.457 40.263 40.800 -0.135 0.000 0.955 124 D HN 0.486 nan 8.370 nan 0.000 0.465 125 H N 0.288 119.293 119.070 -0.110 0.000 2.357 125 H HA 0.053 4.313 4.556 -0.492 0.000 0.301 125 H C 2.278 177.376 175.328 -0.382 0.000 1.082 125 H CA 0.815 56.663 56.048 -0.333 0.000 1.342 125 H CB -0.046 29.620 29.762 -0.160 0.000 1.389 125 H HN 0.089 nan 8.280 nan 0.000 0.511 126 I N -0.655 119.978 120.570 0.105 0.000 2.208 126 I HA -0.363 3.512 4.170 -0.491 0.000 0.245 126 I C 2.629 178.848 176.117 0.170 0.000 1.097 126 I CA 0.923 62.349 61.300 0.211 0.000 1.363 126 I CB -0.351 37.760 38.000 0.184 0.000 1.051 126 I HN 0.427 nan 8.210 nan 0.000 0.413 127 C N 0.313 119.680 119.300 0.111 0.000 2.413 127 C HA -0.272 3.893 4.460 -0.491 0.000 0.277 127 C C 2.902 177.924 174.990 0.052 0.000 1.228 127 C CA 1.053 60.056 59.018 -0.025 0.000 1.731 127 C CB -0.960 26.678 27.740 -0.170 0.000 2.042 127 C HN 0.563 nan 8.230 nan 0.000 0.468 128 Y N 0.792 120.982 120.300 -0.183 0.000 2.145 128 Y HA -0.098 4.159 4.550 -0.489 0.000 0.286 128 Y C 2.039 177.809 175.900 -0.216 0.000 1.145 128 Y CA 1.808 59.678 58.100 -0.383 0.000 1.148 128 Y CB -1.086 37.094 38.460 -0.468 0.000 0.981 128 Y HN 0.381 nan 8.280 nan 0.000 0.507 129 F N -0.695 119.204 119.950 -0.086 0.000 2.134 129 F HA -0.197 4.034 4.527 -0.493 0.000 0.299 129 F C 2.326 178.046 175.800 -0.134 0.000 1.097 129 F CA 1.228 59.128 58.000 -0.166 0.000 1.264 129 F CB -1.534 37.430 39.000 -0.059 0.000 1.001 129 F HN 0.143 nan 8.300 nan 0.000 0.479 130 L N -0.774 120.533 121.223 0.139 0.000 2.046 130 L HA -0.241 3.804 4.340 -0.491 0.000 0.208 130 L C 2.303 179.197 176.870 0.039 0.000 1.077 130 L CA 1.716 56.608 54.840 0.088 0.000 0.747 130 L CB -1.278 40.878 42.059 0.161 0.000 0.896 130 L HN 0.227 nan 8.230 nan 0.000 0.432 131 Y N 0.368 120.612 120.300 -0.092 0.000 2.145 131 Y HA -0.285 3.971 4.550 -0.490 0.000 0.286 131 Y C 2.564 178.384 175.900 -0.133 0.000 1.145 131 Y CA 2.227 60.259 58.100 -0.113 0.000 1.148 131 Y CB -0.424 37.899 38.460 -0.228 0.000 0.981 131 Y HN 0.390 nan 8.280 nan 0.000 0.507 132 Q N -0.137 119.452 119.800 -0.352 0.000 2.124 132 Q HA -0.169 3.876 4.340 -0.491 0.000 0.202 132 Q C 2.340 178.184 176.000 -0.261 0.000 0.977 132 Q CA 1.959 57.537 55.803 -0.375 0.000 0.850 132 Q CB -0.192 28.326 28.738 -0.367 0.000 0.901 132 Q HN 0.562 nan 8.270 nan 0.000 0.429 133 I N 0.526 120.980 120.570 -0.193 0.000 2.113 133 I HA -0.302 3.574 4.170 -0.491 0.000 0.238 133 I C 2.190 178.195 176.117 -0.186 0.000 1.070 133 I CA 1.211 62.413 61.300 -0.164 0.000 1.332 133 I CB -0.280 37.646 38.000 -0.124 0.000 1.044 133 I HN 0.194 nan 8.210 nan 0.000 0.402 134 L N 0.203 121.320 121.223 -0.177 0.000 2.083 134 L HA -0.208 3.837 4.340 -0.491 0.000 0.209 134 L C 2.772 179.527 176.870 -0.192 0.000 1.083 134 L CA 1.218 55.964 54.840 -0.156 0.000 0.752 134 L CB -0.613 41.395 42.059 -0.085 0.000 0.899 134 L HN 0.235 nan 8.230 nan 0.000 0.433 135 R N 0.374 120.691 120.500 -0.304 0.000 2.083 135 R HA -0.162 3.884 4.340 -0.491 0.000 0.237 135 R C 2.219 178.410 176.300 -0.181 0.000 1.137 135 R CA 1.731 57.679 56.100 -0.254 0.000 0.951 135 R CB -0.493 29.553 30.300 -0.423 0.000 0.851 135 R HN 0.378 nan 8.270 nan 0.000 0.434 136 G N 0.704 109.368 108.800 -0.228 0.000 2.421 136 G HA2 -0.200 3.466 3.960 -0.491 0.000 0.217 136 G HA3 -0.200 3.466 3.960 -0.491 0.000 0.217 136 G C 1.270 175.986 174.900 -0.306 0.000 1.143 136 G CA 0.327 45.171 45.100 -0.427 0.000 0.784 136 G HN 0.292 nan 8.290 nan 0.000 0.541 137 L N 1.106 122.184 121.223 -0.241 0.000 2.046 137 L HA 0.078 4.123 4.340 -0.491 0.000 0.208 137 L C 2.645 179.342 176.870 -0.289 0.000 1.077 137 L CA 2.347 57.007 54.840 -0.300 0.000 0.747 137 L CB -0.547 41.310 42.059 -0.337 0.000 0.896 137 L HN 0.273 nan 8.230 nan 0.000 0.432 138 K N -1.702 118.596 120.400 -0.171 0.000 2.113 138 K HA -0.301 3.725 4.320 -0.491 0.000 0.208 138 K C 2.280 178.850 176.600 -0.051 0.000 1.047 138 K CA 2.126 58.378 56.287 -0.059 0.000 0.928 138 K CB -0.523 31.974 32.500 -0.004 0.000 0.716 138 K HN 0.467 nan 8.250 nan 0.000 0.446 139 Y N 1.338 121.461 120.300 -0.295 0.000 2.184 139 Y HA -0.101 4.152 4.550 -0.494 0.000 0.290 139 Y C 1.851 177.535 175.900 -0.360 0.000 1.129 139 Y CA 1.478 59.367 58.100 -0.350 0.000 1.144 139 Y CB -0.094 37.996 38.460 -0.618 0.000 0.995 139 Y HN -0.012 nan 8.280 nan 0.000 0.513 140 I N -0.237 120.265 120.570 -0.113 0.000 2.118 140 I HA -0.433 3.443 4.170 -0.491 0.000 0.241 140 I C 2.267 178.451 176.117 0.112 0.000 1.070 140 I CA 2.173 63.478 61.300 0.008 0.000 1.327 140 I CB -0.768 37.388 38.000 0.260 0.000 1.034 140 I HN 0.368 nan 8.210 nan 0.000 0.405 141 H N 0.087 119.164 119.070 0.011 0.000 2.423 141 H HA -0.121 4.133 4.556 -0.504 0.000 0.297 141 H C 2.526 177.836 175.328 -0.031 0.000 1.075 141 H CA 1.204 57.265 56.048 0.022 0.000 1.342 141 H CB 0.088 29.867 29.762 0.028 0.000 1.395 141 H HN 0.412 nan 8.280 nan 0.000 0.530 142 S N 0.633 116.340 115.700 0.011 0.000 2.442 142 S HA -0.062 4.114 4.470 -0.491 0.000 0.236 142 S C 1.939 176.477 174.600 -0.103 0.000 1.007 142 S CA 0.681 58.837 58.200 -0.072 0.000 0.965 142 S CB 0.018 63.125 63.200 -0.155 0.000 0.773 142 S HN 0.392 nan 8.310 nan 0.000 0.504 143 A N 1.277 124.019 122.820 -0.130 0.000 2.370 143 A HA 0.379 4.404 4.320 -0.491 0.000 0.238 143 A C 0.874 178.544 177.584 0.143 0.000 1.289 143 A CA 0.030 52.055 52.037 -0.020 0.000 0.885 143 A CB -1.171 17.798 19.000 -0.053 0.000 0.961 143 A HN 0.685 nan 8.150 nan 0.000 0.499 144 N N -1.207 117.556 118.700 0.105 0.000 2.708 144 N HA -0.152 4.293 4.740 -0.491 0.000 0.251 144 N C -0.676 174.933 175.510 0.166 0.000 1.123 144 N CA 0.567 53.684 53.050 0.111 0.000 0.739 144 N CB -0.734 37.810 38.487 0.095 0.000 1.113 144 N HN 0.235 nan 8.380 nan 0.000 0.561 145 V N 1.643 121.700 119.914 0.237 0.000 2.630 145 V HA 0.564 4.389 4.120 -0.491 0.000 0.305 145 V C 0.398 176.690 176.094 0.331 0.000 1.046 145 V CA -0.561 61.906 62.300 0.279 0.000 0.934 145 V CB 1.938 33.968 31.823 0.344 0.000 1.003 145 V HN 0.090 nan 8.190 nan 0.000 0.451 146 L N 3.211 124.597 121.223 0.272 0.000 2.329 146 L HA 0.513 4.558 4.340 -0.491 0.000 0.279 146 L C 1.141 178.169 176.870 0.263 0.000 1.014 146 L CA -0.638 54.383 54.840 0.301 0.000 0.814 146 L CB 1.497 43.683 42.059 0.212 0.000 1.257 146 L HN 0.721 nan 8.230 nan 0.000 0.424 147 H N 3.536 122.688 119.070 0.138 0.000 2.294 147 H HA 0.031 4.290 4.556 -0.496 0.000 0.306 147 H C 0.744 176.051 175.328 -0.036 0.000 1.065 147 H CA 1.708 57.713 56.048 -0.071 0.000 1.343 147 H CB 0.537 30.164 29.762 -0.225 0.000 1.396 147 H HN 0.657 nan 8.280 nan 0.000 0.506 148 R N -0.619 120.024 120.500 0.239 0.000 3.922 148 R HA -0.178 3.867 4.340 -0.491 0.000 0.447 148 R C -0.429 175.974 176.300 0.171 0.000 1.035 148 R CA 1.177 57.393 56.100 0.193 0.000 1.289 148 R CB -1.516 28.856 30.300 0.121 0.000 1.906 148 R HN 0.358 nan 8.270 nan 0.000 0.540 149 D N 0.006 120.578 120.400 0.288 0.000 2.822 149 D HA 0.226 4.572 4.640 -0.491 0.000 0.327 149 D C -0.532 175.869 176.300 0.169 0.000 1.577 149 D CA -0.202 53.894 54.000 0.160 0.000 0.785 149 D CB 0.416 41.211 40.800 -0.009 0.000 1.199 149 D HN 0.103 nan 8.370 nan 0.000 0.443 150 L N 1.665 122.909 121.223 0.035 0.000 2.453 150 L HA 0.285 4.330 4.340 -0.491 0.000 0.272 150 L C 0.530 177.200 176.870 -0.334 0.000 1.182 150 L CA 0.583 55.228 54.840 -0.325 0.000 0.858 150 L CB 0.392 42.221 42.059 -0.384 0.000 1.120 150 L HN 0.107 nan 8.230 nan 0.000 0.474 151 K N 1.565 121.728 120.400 -0.394 0.000 2.772 151 K HA 0.320 4.345 4.320 -0.491 0.000 0.292 151 K C -2.848 173.575 176.600 -0.295 0.000 1.049 151 K CA -1.372 54.556 56.287 -0.598 0.000 0.846 151 K CB 0.783 32.802 32.500 -0.800 0.000 1.514 151 K HN -0.079 nan 8.250 nan 0.000 0.373 152 P HA -0.282 nan 4.420 nan 0.000 0.216 152 P C 1.152 178.446 177.300 -0.010 0.000 1.157 152 P CA 2.319 65.392 63.100 -0.046 0.000 0.880 152 P CB -0.037 31.716 31.700 0.088 0.000 0.791 153 S N -1.840 113.874 115.700 0.022 0.000 2.500 153 S HA -0.115 4.060 4.470 -0.491 0.000 0.239 153 S C 1.308 175.868 174.600 -0.068 0.000 0.989 153 S CA 1.111 59.292 58.200 -0.033 0.000 0.951 153 S CB -1.358 61.743 63.200 -0.165 0.000 0.759 153 S HN 0.299 nan 8.310 nan 0.000 0.523 154 N N 0.456 119.102 118.700 -0.090 0.000 2.214 154 N HA 0.340 4.786 4.740 -0.491 0.000 0.214 154 N C -1.042 174.414 175.510 -0.090 0.000 1.132 154 N CA -0.089 52.915 53.050 -0.077 0.000 0.856 154 N CB 0.386 38.832 38.487 -0.069 0.000 1.020 154 N HN 0.332 nan 8.380 nan 0.000 0.509 155 L N 1.981 123.144 121.223 -0.099 0.000 2.353 155 L HA 0.454 4.499 4.340 -0.491 0.000 0.270 155 L C -0.707 176.110 176.870 -0.089 0.000 1.003 155 L CA -0.550 54.225 54.840 -0.109 0.000 0.862 155 L CB 1.442 43.407 42.059 -0.156 0.000 1.221 155 L HN -0.074 nan 8.230 nan 0.000 0.430 156 L N 4.308 125.498 121.223 -0.055 0.000 2.395 156 L HA 0.542 4.587 4.340 -0.491 0.000 0.269 156 L C -0.400 176.447 176.870 -0.038 0.000 1.133 156 L CA -0.315 54.502 54.840 -0.039 0.000 0.812 156 L CB 1.139 43.188 42.059 -0.016 0.000 1.125 156 L HN 0.447 nan 8.230 nan 0.000 0.452 157 L N 2.255 123.463 121.223 -0.026 0.000 2.401 157 L HA 0.449 4.494 4.340 -0.491 0.000 0.266 157 L C -0.452 176.441 176.870 0.038 0.000 0.991 157 L CA -0.830 54.016 54.840 0.010 0.000 0.818 157 L CB 2.012 44.066 42.059 -0.009 0.000 1.321 157 L HN 0.662 nan 8.230 nan 0.000 0.413 158 N N -1.169 117.571 118.700 0.067 0.000 2.566 158 N HA 0.246 4.691 4.740 -0.491 0.000 0.299 158 N C 0.875 176.438 175.510 0.088 0.000 1.277 158 N CA -0.114 52.976 53.050 0.066 0.000 0.965 158 N CB -0.032 38.492 38.487 0.062 0.000 1.142 158 N HN 0.627 nan 8.380 nan 0.000 0.596 159 T N -4.613 109.987 114.554 0.077 0.000 2.881 159 T HA -0.120 3.935 4.350 -0.491 0.000 0.270 159 T C 1.123 175.888 174.700 0.107 0.000 1.068 159 T CA 1.541 63.690 62.100 0.083 0.000 1.131 159 T CB -1.190 67.716 68.868 0.063 0.000 0.871 159 T HN 0.662 nan 8.240 nan 0.000 0.479 160 T N -0.707 113.915 114.554 0.114 0.000 3.144 160 T HA 0.287 4.342 4.350 -0.491 0.000 0.249 160 T C 0.981 175.803 174.700 0.203 0.000 1.089 160 T CA 0.050 62.228 62.100 0.129 0.000 0.989 160 T CB -0.986 67.942 68.868 0.099 0.000 0.992 160 T HN 0.564 nan 8.240 nan 0.000 0.540 161 C N 2.226 121.669 119.300 0.239 0.000 4.507 161 C HA -0.121 4.045 4.460 -0.491 0.000 0.285 161 C C 0.021 175.212 174.990 0.335 0.000 1.335 161 C CA -0.509 58.729 59.018 0.366 0.000 1.953 161 C CB -2.502 25.508 27.740 0.449 0.000 1.262 161 C HN 0.605 nan 8.230 nan 0.000 0.776 162 D N 0.503 121.030 120.400 0.212 0.000 2.304 162 D HA 0.503 4.848 4.640 -0.491 0.000 0.250 162 D C 0.092 176.420 176.300 0.047 0.000 1.107 162 D CA 0.097 54.165 54.000 0.114 0.000 0.885 162 D CB 1.204 42.064 40.800 0.101 0.000 1.192 162 D HN 0.597 nan 8.370 nan 0.000 0.436 163 L N 1.329 122.526 121.223 -0.044 0.000 2.331 163 L HA 0.458 4.503 4.340 -0.491 0.000 0.275 163 L C -0.749 176.095 176.870 -0.043 0.000 1.022 163 L CA -0.603 54.212 54.840 -0.042 0.000 0.812 163 L CB 1.019 43.044 42.059 -0.058 0.000 1.257 163 L HN 0.153 nan 8.230 nan 0.000 0.435 164 K N 5.905 126.288 120.400 -0.029 0.000 2.535 164 K HA 0.460 4.485 4.320 -0.491 0.000 0.250 164 K C -1.246 175.357 176.600 0.005 0.000 0.948 164 K CA -0.597 55.691 56.287 0.001 0.000 0.796 164 K CB 2.390 34.902 32.500 0.019 0.000 1.216 164 K HN 0.538 nan 8.250 nan 0.000 0.432 165 I N 2.908 123.496 120.570 0.030 0.000 2.529 165 I HA 0.135 4.010 4.170 -0.491 0.000 0.284 165 I C 0.681 176.903 176.117 0.176 0.000 1.082 165 I CA -0.353 60.964 61.300 0.027 0.000 1.406 165 I CB 0.409 38.412 38.000 0.004 0.000 1.405 165 I HN 0.729 nan 8.210 nan 0.000 0.548 166 C N 2.853 122.234 119.300 0.135 0.000 3.213 166 C HA 0.630 4.795 4.460 -0.491 0.000 0.319 166 C C -0.487 174.601 174.990 0.162 0.000 1.386 166 C CA -0.766 58.379 59.018 0.211 0.000 1.494 166 C CB 1.641 29.439 27.740 0.097 0.000 1.905 166 C HN 0.939 nan 8.230 nan 0.000 0.456 167 D N -0.054 120.450 120.400 0.173 0.000 4.161 167 D HA -0.155 4.190 4.640 -0.491 0.000 0.246 167 D C -0.802 175.375 176.300 -0.205 0.000 1.064 167 D CA 0.455 54.474 54.000 0.032 0.000 1.187 167 D CB -0.962 39.819 40.800 -0.032 0.000 0.871 167 D HN 0.615 nan 8.370 nan 0.000 0.413 168 F N 1.026 120.846 119.950 -0.218 0.000 2.819 168 F HA 0.384 4.622 4.527 -0.482 0.000 0.294 168 F C 2.100 177.749 175.800 -0.252 0.000 1.166 168 F CA 0.105 57.904 58.000 -0.335 0.000 1.374 168 F CB 0.550 39.383 39.000 -0.278 0.000 0.956 168 F HN 0.350 nan 8.300 nan 0.000 0.509 169 G N 0.275 109.007 108.800 -0.112 0.000 2.440 169 G HA2 -0.193 3.472 3.960 -0.491 0.000 0.218 169 G HA3 -0.193 3.472 3.960 -0.491 0.000 0.218 169 G C 1.375 176.218 174.900 -0.096 0.000 1.154 169 G CA 0.590 45.642 45.100 -0.080 0.000 0.767 169 G HN 0.403 nan 8.290 nan 0.000 0.552 170 L N 0.885 122.017 121.223 -0.152 0.000 2.741 170 L HA 0.428 4.474 4.340 -0.491 0.000 0.237 170 L C 1.375 178.188 176.870 -0.094 0.000 1.178 170 L CA -0.590 54.176 54.840 -0.123 0.000 0.973 170 L CB -0.009 41.963 42.059 -0.146 0.000 1.255 170 L HN 0.204 nan 8.230 nan 0.000 0.498 171 A N 0.936 123.695 122.820 -0.101 0.000 2.425 171 A HA 0.560 4.586 4.320 -0.491 0.000 0.242 171 A C 0.333 177.941 177.584 0.038 0.000 1.077 171 A CA 0.186 52.210 52.037 -0.023 0.000 0.781 171 A CB 0.499 19.527 19.000 0.046 0.000 1.020 171 A HN 0.367 nan 8.150 nan 0.000 0.494 172 R N -0.088 120.461 120.500 0.082 0.000 2.795 172 R HA 0.529 4.574 4.340 -0.491 0.000 0.268 172 R C -1.618 174.738 176.300 0.092 0.000 1.041 172 R CA -0.906 55.236 56.100 0.070 0.000 0.927 172 R CB 1.855 32.180 30.300 0.042 0.000 1.235 172 R HN 0.486 nan 8.270 nan 0.000 0.463 173 V N 1.744 121.689 119.914 0.052 0.000 2.465 173 V HA 0.271 4.096 4.120 -0.491 0.000 0.279 173 V C 0.393 176.485 176.094 -0.004 0.000 1.045 173 V CA -0.480 61.862 62.300 0.069 0.000 0.938 173 V CB 1.310 33.167 31.823 0.057 0.000 0.986 173 V HN 0.908 nan 8.190 nan 0.000 0.467 174 A N 3.727 126.566 122.820 0.030 0.000 2.565 174 A HA 0.211 4.236 4.320 -0.491 0.000 0.237 174 A C 0.360 177.920 177.584 -0.039 0.000 1.053 174 A CA 0.449 52.489 52.037 0.006 0.000 0.755 174 A CB -0.156 18.845 19.000 0.001 0.000 0.980 174 A HN 0.880 nan 8.150 nan 0.000 0.506 175 D N 2.271 122.652 120.400 -0.032 0.000 3.118 175 D HA 0.314 4.659 4.640 -0.491 0.000 0.286 175 D C -2.119 174.185 176.300 0.007 0.000 1.255 175 D CA -1.057 52.902 54.000 -0.069 0.000 0.748 175 D CB 0.616 41.312 40.800 -0.174 0.000 1.332 175 D HN 0.137 nan 8.370 nan 0.000 0.575 176 P HA -0.130 nan 4.420 nan 0.000 0.216 176 P C 0.821 178.104 177.300 -0.029 0.000 1.154 176 P CA 1.142 64.248 63.100 0.011 0.000 0.865 176 P CB 0.417 32.114 31.700 -0.006 0.000 0.789 177 D N -2.096 118.194 120.400 -0.183 0.000 2.158 177 D HA -0.160 4.185 4.640 -0.491 0.000 0.197 177 D C 0.630 176.821 176.300 -0.182 0.000 0.995 177 D CA 1.247 55.078 54.000 -0.280 0.000 0.846 177 D CB -0.502 39.966 40.800 -0.554 0.000 0.941 177 D HN 0.413 nan 8.370 nan 0.000 0.456 178 H N -0.740 118.422 119.070 0.154 0.000 2.412 178 H HA 0.248 4.509 4.556 -0.491 0.000 0.239 178 H C 0.065 175.565 175.328 0.286 0.000 1.388 178 H CA -0.195 55.968 56.048 0.191 0.000 1.148 178 H CB 0.365 30.230 29.762 0.173 0.000 1.637 178 H HN 0.071 nan 8.280 nan 0.000 0.542 179 D N -0.254 120.302 120.400 0.260 0.000 2.392 179 D HA -0.085 4.260 4.640 -0.491 0.000 0.206 179 D C 0.659 177.010 176.300 0.085 0.000 1.046 179 D CA 0.077 54.163 54.000 0.144 0.000 0.865 179 D CB 0.466 41.334 40.800 0.114 0.000 0.969 179 D HN 0.344 nan 8.370 nan 0.000 0.509 180 H N -0.328 118.769 119.070 0.045 0.000 2.629 180 H HA 0.527 4.785 4.556 -0.496 0.000 0.357 180 H C -0.476 174.861 175.328 0.015 0.000 1.121 180 H CA 0.434 56.496 56.048 0.024 0.000 1.406 180 H CB 0.845 30.637 29.762 0.049 0.000 1.456 180 H HN -0.107 nan 8.280 nan 0.000 0.579 181 T N 2.252 116.482 114.554 -0.541 0.000 2.762 181 T HA 0.529 4.584 4.350 -0.491 0.000 0.301 181 T C -0.016 174.431 174.700 -0.420 0.000 1.299 181 T CA -0.150 61.677 62.100 -0.456 0.000 1.005 181 T CB 0.567 69.323 68.868 -0.187 0.000 1.377 181 T HN 0.886 nan 8.240 nan 0.000 0.504 182 G N 0.611 109.291 108.800 -0.201 0.000 2.651 182 G HA2 0.454 4.119 3.960 -0.491 0.000 0.260 182 G HA3 0.454 4.119 3.960 -0.491 0.000 0.260 182 G C -0.569 174.389 174.900 0.095 0.000 1.216 182 G CA -0.393 44.686 45.100 -0.036 0.000 0.913 182 G HN 0.539 nan 8.290 nan 0.000 0.535 183 F N 0.236 120.183 119.950 -0.005 0.000 2.471 183 F HA 0.360 4.587 4.527 -0.501 0.000 0.353 183 F C 1.018 176.817 175.800 -0.001 0.000 1.113 183 F CA -0.886 57.123 58.000 0.014 0.000 1.262 183 F CB -0.013 39.001 39.000 0.022 0.000 1.146 183 F HN 0.413 nan 8.300 nan 0.000 0.578 184 L N 3.904 124.841 121.223 -0.476 0.000 3.573 184 L HA -0.220 3.825 4.340 -0.491 0.000 0.578 184 L C -0.451 176.213 176.870 -0.345 0.000 1.299 184 L CA 0.286 54.811 54.840 -0.525 0.000 0.914 184 L CB -2.428 39.125 42.059 -0.843 0.000 1.563 184 L HN 0.683 nan 8.230 nan 0.000 0.860 185 T N 0.885 115.385 114.554 -0.089 0.000 2.749 185 T HA 0.374 4.429 4.350 -0.491 0.000 0.287 185 T C 0.390 175.078 174.700 -0.020 0.000 0.970 185 T CA -0.778 61.274 62.100 -0.079 0.000 0.980 185 T CB 1.308 70.159 68.868 -0.030 0.000 0.924 185 T HN 0.336 nan 8.240 nan 0.000 0.456 186 E N 2.989 123.134 120.200 -0.092 0.000 2.534 186 E HA -0.070 3.985 4.350 -0.491 0.000 0.264 186 E C -0.987 175.717 176.600 0.173 0.000 0.981 186 E CA 0.092 56.481 56.400 -0.018 0.000 0.948 186 E CB 0.386 30.050 29.700 -0.060 0.000 0.934 186 E HN 0.607 nan 8.360 nan 0.000 0.459 187 Y N 1.230 121.558 120.300 0.046 0.000 2.504 187 Y HA 0.219 4.483 4.550 -0.475 0.000 0.344 187 Y C 0.649 176.571 175.900 0.036 0.000 1.023 187 Y CA -0.675 57.453 58.100 0.046 0.000 1.020 187 Y CB 1.636 40.144 38.460 0.079 0.000 1.282 187 Y HN 0.268 nan 8.280 nan 0.000 0.454 188 V N 1.349 121.035 119.914 -0.380 0.000 2.426 188 V HA 0.374 4.200 4.120 -0.491 0.000 0.242 188 V C 1.139 177.086 176.094 -0.244 0.000 1.036 188 V CA 0.589 62.731 62.300 -0.265 0.000 1.044 188 V CB -1.359 30.313 31.823 -0.253 0.000 0.688 188 V HN 0.870 nan 8.190 nan 0.000 0.462 189 A N 1.557 124.110 122.820 -0.445 0.000 2.615 189 A HA 0.190 4.215 4.320 -0.491 0.000 0.230 189 A C 0.777 178.393 177.584 0.052 0.000 1.062 189 A CA 0.978 52.925 52.037 -0.150 0.000 0.758 189 A CB -0.866 18.098 19.000 -0.059 0.000 0.995 189 A HN 0.666 nan 8.150 nan 0.000 0.511 190 T N 2.618 117.227 114.554 0.091 0.000 2.849 190 T HA 0.001 4.057 4.350 -0.491 0.000 0.289 190 T C 1.608 176.448 174.700 0.233 0.000 1.010 190 T CA 0.613 62.793 62.100 0.132 0.000 1.161 190 T CB 0.181 69.163 68.868 0.190 0.000 0.989 190 T HN 0.740 nan 8.240 nan 0.000 0.523 191 R N 2.433 123.011 120.500 0.130 0.000 2.094 191 R HA -0.153 3.893 4.340 -0.491 0.000 0.239 191 R C 1.627 178.110 176.300 0.304 0.000 1.137 191 R CA 1.900 58.104 56.100 0.172 0.000 0.943 191 R CB -0.154 30.196 30.300 0.084 0.000 0.850 191 R HN 0.711 nan 8.270 nan 0.000 0.433 192 W N -0.247 121.107 121.300 0.091 0.000 2.359 192 W HA -0.170 4.184 4.660 -0.509 0.000 0.275 192 W C 0.946 177.360 176.519 -0.176 0.000 1.217 192 W CA 0.790 58.079 57.345 -0.093 0.000 1.196 192 W CB -0.602 28.679 29.460 -0.299 0.000 1.129 192 W HN 0.282 nan 8.180 nan 0.000 0.566 193 Y N -0.821 119.754 120.300 0.459 0.000 2.660 193 Y HA 0.306 4.546 4.550 -0.516 0.000 0.254 193 Y C 0.830 176.986 175.900 0.427 0.000 1.176 193 Y CA -0.861 57.506 58.100 0.445 0.000 1.195 193 Y CB -0.507 38.146 38.460 0.322 0.000 1.190 193 Y HN -0.362 nan 8.280 nan 0.000 0.535 194 R N 1.224 121.960 120.500 0.394 0.000 2.490 194 R HA 0.561 4.606 4.340 -0.491 0.000 0.280 194 R C 0.258 176.458 176.300 -0.167 0.000 1.077 194 R CA -0.329 55.874 56.100 0.172 0.000 1.065 194 R CB 0.743 31.097 30.300 0.089 0.000 1.003 194 R HN 0.221 nan 8.270 nan 0.000 0.470 195 A N 4.961 127.538 122.820 -0.405 0.000 2.425 195 A HA 0.195 4.220 4.320 -0.491 0.000 0.249 195 A C -1.320 175.742 177.584 -0.869 0.000 1.084 195 A CA -1.385 50.047 52.037 -1.008 0.000 0.781 195 A CB 0.136 18.779 19.000 -0.594 0.000 1.019 195 A HN 0.598 nan 8.150 nan 0.000 0.490 196 P HA -0.267 nan 4.420 nan 0.000 0.217 196 P C 0.952 177.911 177.300 -0.569 0.000 1.148 196 P CA 1.776 64.435 63.100 -0.736 0.000 0.834 196 P CB 0.075 31.283 31.700 -0.820 0.000 0.783 197 E N -0.238 119.601 120.200 -0.602 0.000 2.268 197 E HA -0.130 3.925 4.350 -0.491 0.000 0.195 197 E C 1.983 178.390 176.600 -0.322 0.000 0.995 197 E CA 0.745 56.899 56.400 -0.411 0.000 0.836 197 E CB -0.927 28.554 29.700 -0.366 0.000 0.763 197 E HN 0.212 nan 8.360 nan 0.000 0.491 198 I N 0.863 121.176 120.570 -0.427 0.000 2.286 198 I HA -0.160 3.715 4.170 -0.491 0.000 0.248 198 I C 1.778 177.705 176.117 -0.317 0.000 1.115 198 I CA 1.109 62.115 61.300 -0.490 0.000 1.392 198 I CB -0.609 36.901 38.000 -0.817 0.000 1.065 198 I HN 0.122 nan 8.210 nan 0.000 0.418 199 M N -0.869 118.541 119.600 -0.316 0.000 2.494 199 M HA 0.038 4.224 4.480 -0.491 0.000 0.232 199 M C 1.258 177.626 176.300 0.113 0.000 1.137 199 M CA 0.698 55.841 55.300 -0.261 0.000 1.012 199 M CB -0.025 32.194 32.600 -0.635 0.000 1.567 199 M HN 0.009 nan 8.290 nan 0.000 0.486 200 L N -0.512 120.766 121.223 0.092 0.000 2.638 200 L HA 0.290 4.336 4.340 -0.491 0.000 0.195 200 L C 1.025 178.019 176.870 0.206 0.000 1.065 200 L CA 1.143 56.118 54.840 0.225 0.000 0.859 200 L CB -0.016 42.082 42.059 0.064 0.000 1.269 200 L HN 0.553 nan 8.230 nan 0.000 0.484 201 N N -3.281 115.480 118.700 0.101 0.000 1.926 201 N HA 0.031 4.477 4.740 -0.491 0.000 0.221 201 N C -0.054 175.533 175.510 0.128 0.000 1.410 201 N CA -0.010 53.151 53.050 0.186 0.000 0.711 201 N CB 0.370 39.049 38.487 0.320 0.000 1.126 201 N HN 0.022 nan 8.380 nan 0.000 0.546 202 S N 0.578 116.257 115.700 -0.035 0.000 2.489 202 S HA 0.340 4.516 4.470 -0.491 0.000 0.291 202 S C 0.598 175.073 174.600 -0.207 0.000 1.151 202 S CA -0.534 57.597 58.200 -0.113 0.000 1.082 202 S CB 1.603 64.692 63.200 -0.186 0.000 1.019 202 S HN 0.251 nan 8.310 nan 0.000 0.492 203 K N 2.641 122.878 120.400 -0.271 0.000 2.404 203 K HA 0.208 4.233 4.320 -0.491 0.000 0.194 203 K C 1.030 177.387 176.600 -0.406 0.000 1.023 203 K CA 0.506 56.537 56.287 -0.426 0.000 1.094 203 K CB 0.201 32.236 32.500 -0.776 0.000 0.841 203 K HN 1.002 nan 8.250 nan 0.000 0.523 204 G N 1.308 109.959 108.800 -0.249 0.000 2.142 204 G HA2 -0.226 3.440 3.960 -0.491 0.000 0.225 204 G HA3 -0.226 3.440 3.960 -0.491 0.000 0.225 204 G C -0.132 174.895 174.900 0.213 0.000 1.015 204 G CA -0.254 44.852 45.100 0.010 0.000 0.716 204 G HN 0.248 nan 8.290 nan 0.000 0.508 205 Y N 1.166 121.507 120.300 0.068 0.000 2.683 205 Y HA 0.437 4.694 4.550 -0.489 0.000 0.297 205 Y C 1.266 177.173 175.900 0.012 0.000 1.147 205 Y CA -0.369 57.763 58.100 0.054 0.000 1.274 205 Y CB -0.139 38.356 38.460 0.058 0.000 1.143 205 Y HN 0.165 nan 8.280 nan 0.000 0.527 206 T N -0.981 113.652 114.554 0.132 0.000 2.893 206 T HA 0.237 4.292 4.350 -0.491 0.000 0.291 206 T C 0.944 175.635 174.700 -0.016 0.000 1.028 206 T CA -0.899 61.217 62.100 0.027 0.000 0.995 206 T CB 2.217 71.069 68.868 -0.027 0.000 1.051 206 T HN 0.036 nan 8.240 nan 0.000 0.470 207 K N 0.978 121.308 120.400 -0.118 0.000 2.280 207 K HA -0.099 3.927 4.320 -0.491 0.000 0.202 207 K C 2.298 178.870 176.600 -0.047 0.000 1.047 207 K CA 1.346 57.464 56.287 -0.282 0.000 0.942 207 K CB -0.067 32.115 32.500 -0.529 0.000 0.739 207 K HN 0.632 nan 8.250 nan 0.000 0.457 208 S N 0.936 116.630 115.700 -0.009 0.000 2.447 208 S HA -0.128 4.048 4.470 -0.491 0.000 0.233 208 S C 1.877 176.549 174.600 0.119 0.000 1.006 208 S CA 0.648 58.881 58.200 0.055 0.000 0.957 208 S CB -0.250 62.947 63.200 -0.005 0.000 0.773 208 S HN 0.123 nan 8.310 nan 0.000 0.507 209 I N 2.738 123.366 120.570 0.098 0.000 2.361 209 I HA -0.115 3.760 4.170 -0.491 0.000 0.251 209 I C 1.610 177.869 176.117 0.237 0.000 1.133 209 I CA 1.233 62.616 61.300 0.138 0.000 1.413 209 I CB -0.307 37.764 38.000 0.118 0.000 1.073 209 I HN 0.166 nan 8.210 nan 0.000 0.424 210 D N -0.175 120.379 120.400 0.256 0.000 2.213 210 D HA -0.019 4.326 4.640 -0.491 0.000 0.205 210 D C 2.323 178.746 176.300 0.204 0.000 0.961 210 D CA 0.795 54.950 54.000 0.258 0.000 0.853 210 D CB 0.077 41.085 40.800 0.346 0.000 0.967 210 D HN 0.218 nan 8.370 nan 0.000 0.496 211 I N 0.645 121.347 120.570 0.221 0.000 2.226 211 I HA -0.228 3.647 4.170 -0.491 0.000 0.245 211 I C 2.377 178.584 176.117 0.150 0.000 1.100 211 I CA 0.788 62.179 61.300 0.151 0.000 1.374 211 I CB -0.717 37.370 38.000 0.146 0.000 1.057 211 I HN 0.281 nan 8.210 nan 0.000 0.413 212 W N 2.041 123.387 121.300 0.077 0.000 2.338 212 W HA -0.220 4.438 4.660 -0.003 0.000 0.304 212 W C 2.521 179.121 176.519 0.135 0.000 1.212 212 W CA 1.747 59.150 57.345 0.096 0.000 1.264 212 W CB -0.268 29.242 29.460 0.082 0.000 1.142 212 W HN 0.093 nan 8.180 nan 0.000 0.512 213 S N 0.845 116.748 115.700 0.338 0.000 2.348 213 S HA -0.192 3.984 4.470 -0.491 0.000 0.221 213 S C 1.879 176.539 174.600 0.101 0.000 1.033 213 S CA 1.857 60.231 58.200 0.291 0.000 1.010 213 S CB -0.888 62.455 63.200 0.238 0.000 0.891 213 S HN 0.108 nan 8.310 nan 0.000 0.442 214 V N 2.017 121.944 119.914 0.021 0.000 2.453 214 V HA -0.215 3.610 4.120 -0.491 0.000 0.252 214 V C 2.542 178.577 176.094 -0.098 0.000 1.068 214 V CA 1.915 64.184 62.300 -0.050 0.000 1.070 214 V CB -1.700 30.089 31.823 -0.057 0.000 0.664 214 V HN 0.587 nan 8.190 nan 0.000 0.461 215 G N -0.894 107.812 108.800 -0.158 0.000 2.453 215 G HA2 -0.263 3.403 3.960 -0.491 0.000 0.215 215 G HA3 -0.263 3.403 3.960 -0.491 0.000 0.215 215 G C 1.730 176.457 174.900 -0.288 0.000 1.201 215 G CA 1.284 46.208 45.100 -0.293 0.000 0.784 215 G HN 0.544 nan 8.290 nan 0.000 0.545 216 C N 0.570 119.728 119.300 -0.238 0.000 2.403 216 C HA -0.012 4.153 4.460 -0.491 0.000 0.277 216 C C 2.826 177.803 174.990 -0.022 0.000 1.248 216 C CA 0.441 59.387 59.018 -0.120 0.000 1.762 216 C CB -1.050 26.750 27.740 0.100 0.000 2.014 216 C HN 0.456 nan 8.230 nan 0.000 0.486 217 I N 0.020 120.621 120.570 0.052 0.000 2.394 217 I HA -0.183 3.692 4.170 -0.491 0.000 0.251 217 I C 2.567 178.636 176.117 -0.080 0.000 1.136 217 I CA 1.160 62.483 61.300 0.037 0.000 1.425 217 I CB -0.461 37.531 38.000 -0.013 0.000 1.079 217 I HN 0.390 nan 8.210 nan 0.000 0.425 218 L N 0.840 121.971 121.223 -0.153 0.000 2.005 218 L HA -0.211 3.834 4.340 -0.491 0.000 0.207 218 L C 2.848 179.521 176.870 -0.328 0.000 1.072 218 L CA 1.772 56.483 54.840 -0.216 0.000 0.744 218 L CB -0.414 41.480 42.059 -0.275 0.000 0.895 218 L HN 0.229 nan 8.230 nan 0.000 0.433 219 A N -0.536 122.036 122.820 -0.413 0.000 1.948 219 A HA -0.320 3.705 4.320 -0.491 0.000 0.220 219 A C 2.130 179.435 177.584 -0.465 0.000 1.177 219 A CA 2.190 53.864 52.037 -0.605 0.000 0.636 219 A CB -0.652 18.108 19.000 -0.399 0.000 0.815 219 A HN 0.600 nan 8.150 nan 0.000 0.449 220 E N -0.914 119.146 120.200 -0.235 0.000 2.150 220 E HA -0.104 3.952 4.350 -0.491 0.000 0.193 220 E C 1.963 178.488 176.600 -0.126 0.000 0.985 220 E CA 0.999 57.325 56.400 -0.125 0.000 0.814 220 E CB -0.147 29.538 29.700 -0.024 0.000 0.752 220 E HN 0.684 nan 8.360 nan 0.000 0.466 221 M N 0.111 119.624 119.600 -0.144 0.000 2.476 221 M HA -0.080 4.106 4.480 -0.491 0.000 0.262 221 M C 1.818 178.037 176.300 -0.135 0.000 1.079 221 M CA 0.761 56.001 55.300 -0.101 0.000 1.104 221 M CB 0.134 32.711 32.600 -0.037 0.000 1.409 221 M HN 0.182 nan 8.290 nan 0.000 0.467 222 L N -0.970 120.102 121.223 -0.252 0.000 2.202 222 L HA -0.037 4.009 4.340 -0.491 0.000 0.205 222 L C 2.137 178.968 176.870 -0.064 0.000 1.083 222 L CA 1.008 55.686 54.840 -0.270 0.000 0.790 222 L CB -0.206 41.442 42.059 -0.686 0.000 0.942 222 L HN 0.306 nan 8.230 nan 0.000 0.452 223 S N -2.865 112.833 115.700 -0.003 0.000 2.701 223 S HA 0.148 4.324 4.470 -0.491 0.000 0.242 223 S C 0.357 175.005 174.600 0.080 0.000 1.025 223 S CA -0.385 57.915 58.200 0.165 0.000 1.016 223 S CB -0.025 63.410 63.200 0.391 0.000 0.977 223 S HN 0.382 nan 8.310 nan 0.000 0.546 224 N N 1.722 120.432 118.700 0.016 0.000 2.740 224 N HA -0.154 4.292 4.740 -0.491 0.000 0.248 224 N C -0.535 174.964 175.510 -0.018 0.000 1.062 224 N CA 0.995 54.041 53.050 -0.007 0.000 0.704 224 N CB -0.708 37.791 38.487 0.020 0.000 0.968 224 N HN 0.481 nan 8.380 nan 0.000 0.547 225 R N -0.484 120.001 120.500 -0.025 0.000 2.736 225 R HA 0.218 4.263 4.340 -0.491 0.000 0.250 225 R C -3.101 173.144 176.300 -0.092 0.000 1.098 225 R CA -1.345 54.724 56.100 -0.053 0.000 0.978 225 R CB 1.218 31.491 30.300 -0.045 0.000 1.263 225 R HN -0.132 nan 8.270 nan 0.000 0.460 226 P HA -0.023 nan 4.420 nan 0.000 0.264 226 P C 0.817 177.926 177.300 -0.319 0.000 1.183 226 P CA -0.140 62.794 63.100 -0.278 0.000 0.763 226 P CB 0.595 31.971 31.700 -0.541 0.000 0.807 227 I N 3.285 123.644 120.570 -0.352 0.000 2.233 227 I HA -0.067 3.808 4.170 -0.491 0.000 0.243 227 I C 0.637 176.438 176.117 -0.526 0.000 1.093 227 I CA 1.420 62.424 61.300 -0.492 0.000 1.380 227 I CB -0.344 37.180 38.000 -0.793 0.000 1.067 227 I HN 0.104 nan 8.210 nan 0.000 0.413 228 F N 3.126 123.024 119.950 -0.087 0.000 2.371 228 F HA 0.436 4.658 4.527 -0.508 0.000 0.343 228 F C -2.125 173.511 175.800 -0.274 0.000 1.150 228 F CA -3.037 54.967 58.000 0.006 0.000 1.220 228 F CB -0.042 39.045 39.000 0.144 0.000 1.475 228 F HN 0.061 nan 8.300 nan 0.000 0.521 229 P HA 0.114 nan 4.420 nan 0.000 0.230 229 P C 0.619 177.653 177.300 -0.444 0.000 1.791 229 P CA 0.203 62.658 63.100 -1.075 0.000 1.020 229 P CB 0.256 31.408 31.700 -0.914 0.000 1.977 230 G N 2.573 111.287 108.800 -0.144 0.000 2.432 230 G HA2 -0.011 3.655 3.960 -0.491 0.000 0.239 230 G HA3 -0.011 3.655 3.960 -0.491 0.000 0.239 230 G C 0.920 175.842 174.900 0.037 0.000 1.291 230 G CA -0.382 44.609 45.100 -0.183 0.000 0.863 230 G HN 0.173 nan 8.290 nan 0.000 0.560 231 K N 0.295 120.549 120.400 -0.242 0.000 2.323 231 K HA 0.082 4.107 4.320 -0.491 0.000 0.197 231 K C 0.343 176.894 176.600 -0.083 0.000 1.043 231 K CA 0.752 56.959 56.287 -0.134 0.000 0.997 231 K CB 0.204 32.594 32.500 -0.182 0.000 0.807 231 K HN 0.906 nan 8.250 nan 0.000 0.497 232 H N -5.900 113.222 119.070 0.086 0.000 2.917 232 H HA 0.102 4.365 4.556 -0.490 0.000 0.299 232 H C 0.560 175.962 175.328 0.123 0.000 1.418 232 H CA -0.932 55.176 56.048 0.101 0.000 1.138 232 H CB -0.103 29.711 29.762 0.088 0.000 1.830 232 H HN -0.220 nan 8.280 nan 0.000 0.514 233 Y N 0.736 121.141 120.300 0.175 0.000 1.931 233 Y HA -0.375 3.892 4.550 -0.473 0.000 0.240 233 Y C 1.983 177.933 175.900 0.082 0.000 1.189 233 Y CA 2.830 60.979 58.100 0.081 0.000 1.059 233 Y CB -0.565 37.901 38.460 0.010 0.000 0.880 233 Y HN 0.612 nan 8.280 nan 0.000 0.507 234 L N -0.579 120.807 121.223 0.270 0.000 2.141 234 L HA -0.199 3.846 4.340 -0.491 0.000 0.209 234 L C 2.162 179.114 176.870 0.137 0.000 1.094 234 L CA 1.590 56.527 54.840 0.161 0.000 0.763 234 L CB -0.636 41.562 42.059 0.232 0.000 0.908 234 L HN 0.322 nan 8.230 nan 0.000 0.437 235 D N -0.375 120.085 120.400 0.100 0.000 2.182 235 D HA -0.269 4.077 4.640 -0.491 0.000 0.201 235 D C 2.134 178.385 176.300 -0.082 0.000 0.986 235 D CA 1.069 54.991 54.000 -0.130 0.000 0.847 235 D CB 0.188 40.547 40.800 -0.734 0.000 0.942 235 D HN 0.119 nan 8.370 nan 0.000 0.467 236 Q N -0.336 119.422 119.800 -0.069 0.000 2.050 236 Q HA -0.097 3.948 4.340 -0.491 0.000 0.202 236 Q C 1.976 177.969 176.000 -0.012 0.000 0.980 236 Q CA 1.092 56.883 55.803 -0.020 0.000 0.840 236 Q CB -0.606 28.114 28.738 -0.031 0.000 0.898 236 Q HN 0.399 nan 8.270 nan 0.000 0.424 237 L N 0.622 121.822 121.223 -0.037 0.000 1.994 237 L HA -0.108 3.937 4.340 -0.491 0.000 0.208 237 L C 1.502 178.415 176.870 0.073 0.000 1.071 237 L CA 2.025 56.861 54.840 -0.006 0.000 0.745 237 L CB -0.919 41.164 42.059 0.040 0.000 0.892 237 L HN 0.329 nan 8.230 nan 0.000 0.431 238 N N -1.638 117.146 118.700 0.140 0.000 2.381 238 N HA -0.203 4.242 4.740 -0.491 0.000 0.182 238 N C 1.426 177.025 175.510 0.148 0.000 1.025 238 N CA 0.853 53.993 53.050 0.151 0.000 0.888 238 N CB -0.100 38.499 38.487 0.186 0.000 0.965 238 N HN 0.488 nan 8.380 nan 0.000 0.438 239 H N 0.781 119.860 119.070 0.015 0.000 2.436 239 H HA 0.173 4.430 4.556 -0.497 0.000 0.294 239 H C 2.021 177.351 175.328 0.004 0.000 1.048 239 H CA 0.647 56.728 56.048 0.056 0.000 1.353 239 H CB 0.197 30.020 29.762 0.102 0.000 1.414 239 H HN 0.154 nan 8.280 nan 0.000 0.536 240 I N -0.273 120.205 120.570 -0.153 0.000 2.235 240 I HA -0.204 3.671 4.170 -0.491 0.000 0.241 240 I C 1.685 177.728 176.117 -0.122 0.000 1.085 240 I CA 0.847 61.811 61.300 -0.560 0.000 1.378 240 I CB -0.216 37.487 38.000 -0.495 0.000 1.076 240 I HN 0.171 nan 8.210 nan 0.000 0.415 241 L N 0.813 122.022 121.223 -0.022 0.000 2.349 241 L HA -0.134 3.912 4.340 -0.491 0.000 0.220 241 L C 2.555 179.414 176.870 -0.019 0.000 1.130 241 L CA 1.052 55.893 54.840 0.001 0.000 0.791 241 L CB -1.137 40.923 42.059 0.002 0.000 0.918 241 L HN 0.335 nan 8.230 nan 0.000 0.444 242 G N 0.436 109.228 108.800 -0.013 0.000 2.418 242 G HA2 -0.207 3.459 3.960 -0.491 0.000 0.217 242 G HA3 -0.207 3.459 3.960 -0.491 0.000 0.217 242 G C 1.432 176.304 174.900 -0.046 0.000 1.158 242 G CA 0.694 45.768 45.100 -0.043 0.000 0.771 242 G HN 0.204 nan 8.290 nan 0.000 0.545 243 I N -0.143 120.447 120.570 0.033 0.000 2.385 243 I HA 0.164 4.039 4.170 -0.491 0.000 0.244 243 I C 2.404 178.438 176.117 -0.138 0.000 1.089 243 I CA 0.350 61.623 61.300 -0.045 0.000 1.410 243 I CB -0.463 37.597 38.000 0.100 0.000 1.117 243 I HN -0.009 nan 8.210 nan 0.000 0.429 244 L N 0.272 121.492 121.223 -0.004 0.000 2.201 244 L HA 0.201 4.246 4.340 -0.491 0.000 0.212 244 L C 1.159 178.000 176.870 -0.049 0.000 1.105 244 L CA 1.044 55.886 54.840 0.003 0.000 0.775 244 L CB -1.271 40.898 42.059 0.182 0.000 0.913 244 L HN 0.417 nan 8.230 nan 0.000 0.440 245 G N -1.616 107.146 108.800 -0.062 0.000 2.746 245 G HA2 -0.210 3.456 3.960 -0.491 0.000 0.685 245 G HA3 -0.210 3.456 3.960 -0.491 0.000 0.685 245 G C -0.178 174.674 174.900 -0.081 0.000 1.350 245 G CA -0.528 44.519 45.100 -0.088 0.000 0.837 245 G HN 0.071 nan 8.290 nan 0.000 0.564 246 S N 2.474 118.143 115.700 -0.053 0.000 2.561 246 S HA 0.345 4.520 4.470 -0.491 0.000 0.294 246 S C -1.202 173.294 174.600 -0.174 0.000 1.294 246 S CA 0.401 58.558 58.200 -0.073 0.000 1.055 246 S CB 0.608 63.858 63.200 0.084 0.000 0.819 246 S HN 0.763 nan 8.310 nan 0.000 0.503 247 P HA 0.134 nan 4.420 nan 0.000 0.276 247 P C -0.023 177.122 177.300 -0.259 0.000 1.230 247 P CA -0.444 62.346 63.100 -0.517 0.000 0.776 247 P CB 0.633 31.661 31.700 -1.120 0.000 0.888 248 S N 1.930 117.536 115.700 -0.158 0.000 2.580 248 S HA -0.085 4.091 4.470 -0.491 0.000 0.261 248 S C 1.466 176.018 174.600 -0.080 0.000 1.366 248 S CA -0.069 58.080 58.200 -0.086 0.000 0.996 248 S CB 0.369 63.548 63.200 -0.034 0.000 0.902 248 S HN 0.643 nan 8.310 nan 0.000 0.566 249 Q N 0.301 120.063 119.800 -0.062 0.000 2.135 249 Q HA -0.233 3.813 4.340 -0.491 0.000 0.204 249 Q C 2.102 178.085 176.000 -0.028 0.000 0.981 249 Q CA 1.978 57.750 55.803 -0.052 0.000 0.856 249 Q CB -0.282 28.428 28.738 -0.047 0.000 0.902 249 Q HN 0.952 nan 8.270 nan 0.000 0.425 250 E N 0.127 120.319 120.200 -0.012 0.000 2.031 250 E HA -0.231 3.824 4.350 -0.491 0.000 0.193 250 E C 1.489 178.106 176.600 0.029 0.000 0.994 250 E CA 1.606 58.010 56.400 0.007 0.000 0.800 250 E CB -0.039 29.671 29.700 0.017 0.000 0.752 250 E HN 0.413 nan 8.360 nan 0.000 0.447 251 D N 0.688 121.118 120.400 0.050 0.000 2.133 251 D HA -0.196 4.150 4.640 -0.491 0.000 0.195 251 D C 2.178 178.551 176.300 0.122 0.000 0.997 251 D CA 1.028 55.104 54.000 0.127 0.000 0.840 251 D CB -0.226 40.665 40.800 0.151 0.000 0.947 251 D HN 0.314 nan 8.370 nan 0.000 0.452 252 L N 0.622 121.867 121.223 0.036 0.000 2.027 252 L HA -0.151 3.895 4.340 -0.491 0.000 0.206 252 L C 2.101 178.985 176.870 0.023 0.000 1.074 252 L CA 0.990 55.847 54.840 0.028 0.000 0.745 252 L CB -0.547 41.494 42.059 -0.030 0.000 0.898 252 L HN 0.038 nan 8.230 nan 0.000 0.433 253 N N -0.537 118.166 118.700 0.005 0.000 2.094 253 N HA -0.228 4.217 4.740 -0.491 0.000 0.191 253 N C 1.916 177.420 175.510 -0.010 0.000 1.023 253 N CA 1.552 54.598 53.050 -0.008 0.000 0.857 253 N CB -0.285 38.194 38.487 -0.013 0.000 1.013 253 N HN 0.372 nan 8.380 nan 0.000 0.426 254 C N 1.127 120.429 119.300 0.003 0.000 2.401 254 C HA -0.093 4.072 4.460 -0.491 0.000 0.276 254 C C 1.341 176.322 174.990 -0.015 0.000 1.233 254 C CA -0.000 59.007 59.018 -0.017 0.000 1.753 254 C CB -0.955 26.799 27.740 0.024 0.000 2.029 254 C HN 0.330 nan 8.230 nan 0.000 0.478 255 I N 1.549 122.132 120.570 0.022 0.000 2.505 255 I HA 0.020 3.895 4.170 -0.491 0.000 0.287 255 I C 1.041 177.142 176.117 -0.026 0.000 1.104 255 I CA 0.402 61.705 61.300 0.006 0.000 1.387 255 I CB 0.415 38.444 38.000 0.048 0.000 1.404 255 I HN 0.306 nan 8.210 nan 0.000 0.528 256 I N 4.276 124.804 120.570 -0.070 0.000 3.081 256 I HA -0.051 3.824 4.170 -0.491 0.000 0.274 256 I C 1.376 177.488 176.117 -0.009 0.000 1.178 256 I CA 0.159 61.426 61.300 -0.055 0.000 1.460 256 I CB -0.148 37.796 38.000 -0.093 0.000 1.137 256 I HN 0.641 nan 8.210 nan 0.000 0.443 257 N N 3.035 121.748 118.700 0.022 0.000 2.386 257 N HA -0.073 4.373 4.740 -0.491 0.000 0.273 257 N C 1.008 176.546 175.510 0.047 0.000 1.331 257 N CA 0.324 53.438 53.050 0.107 0.000 0.891 257 N CB 0.907 39.528 38.487 0.223 0.000 1.139 257 N HN 0.300 nan 8.380 nan 0.000 0.487 258 L N 4.187 125.437 121.223 0.045 0.000 2.042 258 L HA -0.214 3.832 4.340 -0.491 0.000 0.210 258 L C 2.368 179.242 176.870 0.006 0.000 1.076 258 L CA 1.453 56.305 54.840 0.021 0.000 0.749 258 L CB -0.176 41.901 42.059 0.030 0.000 0.893 258 L HN 0.608 nan 8.230 nan 0.000 0.432 259 K N -0.573 119.849 120.400 0.037 0.000 2.063 259 K HA -0.195 3.830 4.320 -0.491 0.000 0.208 259 K C 2.103 178.575 176.600 -0.213 0.000 1.048 259 K CA 1.457 57.768 56.287 0.040 0.000 0.928 259 K CB -0.154 32.461 32.500 0.192 0.000 0.713 259 K HN 0.334 nan 8.250 nan 0.000 0.442 260 A N 1.137 123.791 122.820 -0.277 0.000 1.872 260 A HA -0.122 3.903 4.320 -0.491 0.000 0.214 260 A C 2.082 179.491 177.584 -0.292 0.000 1.187 260 A CA 1.022 52.711 52.037 -0.580 0.000 0.614 260 A CB -0.365 18.510 19.000 -0.208 0.000 0.826 260 A HN 0.150 nan 8.150 nan 0.000 0.442 261 R N -0.027 120.400 120.500 -0.121 0.000 2.081 261 R HA -0.102 3.943 4.340 -0.491 0.000 0.235 261 R C 1.805 178.064 176.300 -0.069 0.000 1.131 261 R CA 1.679 57.740 56.100 -0.064 0.000 0.960 261 R CB -0.460 29.821 30.300 -0.033 0.000 0.856 261 R HN 0.708 nan 8.270 nan 0.000 0.436 262 N N -0.702 117.961 118.700 -0.062 0.000 2.289 262 N HA -0.211 4.235 4.740 -0.491 0.000 0.184 262 N C 1.499 176.988 175.510 -0.035 0.000 1.016 262 N CA 0.810 53.837 53.050 -0.039 0.000 0.872 262 N CB -0.069 38.414 38.487 -0.008 0.000 0.973 262 N HN 0.248 nan 8.380 nan 0.000 0.433 263 Y N 1.211 121.397 120.300 -0.190 0.000 2.220 263 Y HA -0.071 4.182 4.550 -0.496 0.000 0.291 263 Y C 1.856 177.701 175.900 -0.091 0.000 1.129 263 Y CA 0.913 58.924 58.100 -0.147 0.000 1.161 263 Y CB -0.209 38.065 38.460 -0.310 0.000 0.997 263 Y HN -0.069 nan 8.280 nan 0.000 0.522 264 L N 0.283 121.411 121.223 -0.158 0.000 2.083 264 L HA -0.206 3.839 4.340 -0.491 0.000 0.209 264 L C 2.298 179.044 176.870 -0.207 0.000 1.083 264 L CA 1.549 56.278 54.840 -0.184 0.000 0.752 264 L CB -1.287 40.736 42.059 -0.059 0.000 0.899 264 L HN 0.352 nan 8.230 nan 0.000 0.433 265 L N -1.101 120.028 121.223 -0.156 0.000 2.156 265 L HA -0.141 3.904 4.340 -0.491 0.000 0.208 265 L C 2.558 179.345 176.870 -0.139 0.000 1.095 265 L CA 1.182 55.946 54.840 -0.127 0.000 0.770 265 L CB -0.589 41.417 42.059 -0.088 0.000 0.914 265 L HN 0.392 nan 8.230 nan 0.000 0.439 266 S N -0.417 115.180 115.700 -0.172 0.000 2.423 266 S HA -0.067 4.109 4.470 -0.491 0.000 0.231 266 S C 0.877 175.365 174.600 -0.186 0.000 1.014 266 S CA 0.099 58.208 58.200 -0.152 0.000 0.965 266 S CB -0.393 62.730 63.200 -0.128 0.000 0.785 266 S HN 0.077 nan 8.310 nan 0.000 0.495 267 L N 3.046 124.100 121.223 -0.281 0.000 2.426 267 L HA 0.446 4.491 4.340 -0.491 0.000 0.271 267 L C -2.077 174.722 176.870 -0.118 0.000 1.169 267 L CA -1.798 52.903 54.840 -0.231 0.000 0.836 267 L CB -0.316 41.566 42.059 -0.295 0.000 1.112 267 L HN 0.103 nan 8.230 nan 0.000 0.465 268 P HA 0.051 nan 4.420 nan 0.000 0.270 268 P C -0.598 176.716 177.300 0.024 0.000 1.223 268 P CA -0.261 62.827 63.100 -0.020 0.000 0.785 268 P CB 0.258 31.948 31.700 -0.015 0.000 0.923 269 H N 2.244 121.270 119.070 -0.074 0.000 2.815 269 H HA 0.107 4.367 4.556 -0.493 0.000 0.350 269 H C -0.292 174.993 175.328 -0.072 0.000 1.080 269 H CA 0.056 56.058 56.048 -0.076 0.000 1.433 269 H CB 0.457 30.179 29.762 -0.066 0.000 1.432 269 H HN 0.077 nan 8.280 nan 0.000 0.592 270 K N 4.266 124.563 120.400 -0.171 0.000 2.507 270 K HA 0.175 4.200 4.320 -0.491 0.000 0.252 270 K C -0.880 175.495 176.600 -0.374 0.000 0.943 270 K CA -0.740 55.388 56.287 -0.264 0.000 0.808 270 K CB 1.651 34.078 32.500 -0.120 0.000 1.142 270 K HN 0.761 nan 8.250 nan 0.000 0.426 271 N N 1.234 119.698 118.700 -0.393 0.000 2.444 271 N HA 0.069 4.514 4.740 -0.491 0.000 0.255 271 N C -0.182 175.211 175.510 -0.196 0.000 1.255 271 N CA -0.198 52.671 53.050 -0.302 0.000 0.933 271 N CB 0.970 39.308 38.487 -0.249 0.000 1.143 271 N HN 0.248 nan 8.380 nan 0.000 0.453 272 K N 1.215 121.517 120.400 -0.164 0.000 2.297 272 K HA 0.200 4.225 4.320 -0.491 0.000 0.286 272 K C -1.110 175.358 176.600 -0.220 0.000 1.053 272 K CA -0.454 55.725 56.287 -0.180 0.000 0.940 272 K CB 0.539 32.946 32.500 -0.155 0.000 1.019 272 K HN 0.211 nan 8.250 nan 0.000 0.475 273 V N 7.923 127.670 119.914 -0.278 0.000 2.432 273 V HA 0.184 4.009 4.120 -0.491 0.000 0.271 273 V C -1.857 173.990 176.094 -0.413 0.000 1.046 273 V CA -1.696 60.429 62.300 -0.291 0.000 0.945 273 V CB 0.827 32.486 31.823 -0.274 0.000 0.992 273 V HN 0.865 nan 8.190 nan 0.000 0.471 274 P HA -0.003 nan 4.420 nan 0.000 0.267 274 P C 0.422 177.615 177.300 -0.179 0.000 1.209 274 P CA 0.054 63.006 63.100 -0.247 0.000 0.763 274 P CB 0.563 32.197 31.700 -0.110 0.000 0.816 275 W N 2.909 124.215 121.300 0.010 0.000 2.304 275 W HA -0.252 4.103 4.660 -0.509 0.000 0.315 275 W C 2.277 178.817 176.519 0.036 0.000 1.233 275 W CA 1.221 58.594 57.345 0.047 0.000 1.261 275 W CB -1.077 28.428 29.460 0.076 0.000 1.150 275 W HN 0.410 nan 8.180 nan 0.000 0.494 276 N N 1.342 120.183 118.700 0.235 0.000 2.635 276 N HA -0.179 4.267 4.740 -0.491 0.000 0.191 276 N C 1.548 177.091 175.510 0.055 0.000 1.155 276 N CA 1.413 54.546 53.050 0.139 0.000 0.927 276 N CB -0.597 37.947 38.487 0.096 0.000 0.976 276 N HN 0.370 nan 8.380 nan 0.000 0.448 277 R N 0.262 120.761 120.500 -0.003 0.000 2.123 277 R HA 0.228 4.273 4.340 -0.491 0.000 0.209 277 R C 2.228 178.424 176.300 -0.175 0.000 1.078 277 R CA -0.072 55.980 56.100 -0.080 0.000 1.028 277 R CB -0.042 30.192 30.300 -0.110 0.000 0.939 277 R HN 0.115 nan 8.270 nan 0.000 0.463 278 L N 0.281 121.329 121.223 -0.291 0.000 2.141 278 L HA -0.023 4.023 4.340 -0.491 0.000 0.209 278 L C 0.109 176.373 176.870 -1.011 0.000 1.094 278 L CA 1.085 55.492 54.840 -0.721 0.000 0.763 278 L CB 0.087 41.553 42.059 -0.988 0.000 0.908 278 L HN 0.129 nan 8.230 nan 0.000 0.437 279 F N -1.054 118.930 119.950 0.056 0.000 2.710 279 F HA 0.296 4.525 4.527 -0.496 0.000 0.345 279 F C -1.620 174.199 175.800 0.032 0.000 1.362 279 F CA -1.992 56.028 58.000 0.033 0.000 1.175 279 F CB 0.117 39.128 39.000 0.019 0.000 1.561 279 F HN -0.191 nan 8.300 nan 0.000 0.593 280 P HA -0.156 nan 4.420 nan 0.000 0.222 280 P C 0.405 177.759 177.300 0.091 0.000 1.147 280 P CA 1.419 64.567 63.100 0.079 0.000 0.790 280 P CB 0.132 31.852 31.700 0.033 0.000 0.780 281 N N -0.892 117.877 118.700 0.115 0.000 2.336 281 N HA 0.191 4.636 4.740 -0.491 0.000 0.189 281 N C 0.771 176.341 175.510 0.100 0.000 1.113 281 N CA -0.368 52.744 53.050 0.104 0.000 0.858 281 N CB 0.057 38.613 38.487 0.116 0.000 0.970 281 N HN -0.003 nan 8.380 nan 0.000 0.471 282 A N 1.156 124.042 122.820 0.111 0.000 2.280 282 A HA 0.090 4.115 4.320 -0.491 0.000 0.268 282 A C -0.081 177.517 177.584 0.022 0.000 1.111 282 A CA -0.340 51.726 52.037 0.047 0.000 0.814 282 A CB 0.328 19.346 19.000 0.031 0.000 1.093 282 A HN 0.287 nan 8.150 nan 0.000 0.498 283 D N -0.314 120.066 120.400 -0.032 0.000 2.225 283 D HA 0.205 4.550 4.640 -0.491 0.000 0.248 283 D C 1.470 177.732 176.300 -0.063 0.000 1.096 283 D CA 0.485 54.474 54.000 -0.017 0.000 0.863 283 D CB 1.392 42.209 40.800 0.027 0.000 1.156 283 D HN 0.478 nan 8.370 nan 0.000 0.450 284 S N 4.410 120.108 115.700 -0.004 0.000 2.365 284 S HA -0.260 3.916 4.470 -0.491 0.000 0.225 284 S C 1.591 176.179 174.600 -0.020 0.000 1.039 284 S CA 1.028 59.231 58.200 0.005 0.000 1.033 284 S CB -0.174 63.048 63.200 0.038 0.000 0.887 284 S HN 0.578 nan 8.310 nan 0.000 0.447 285 K N 1.927 122.334 120.400 0.011 0.000 2.002 285 K HA 0.032 4.057 4.320 -0.491 0.000 0.209 285 K C 2.692 179.182 176.600 -0.182 0.000 1.048 285 K CA 1.254 57.589 56.287 0.080 0.000 0.930 285 K CB -0.744 31.902 32.500 0.245 0.000 0.714 285 K HN 0.479 nan 8.250 nan 0.000 0.438 286 A N 1.697 124.144 122.820 -0.623 0.000 1.917 286 A HA -0.189 3.836 4.320 -0.491 0.000 0.219 286 A C 2.169 179.378 177.584 -0.625 0.000 1.182 286 A CA 1.512 52.855 52.037 -1.155 0.000 0.633 286 A CB -0.823 17.368 19.000 -1.347 0.000 0.819 286 A HN 0.196 nan 8.150 nan 0.000 0.448 287 L N -0.938 120.049 121.223 -0.392 0.000 2.083 287 L HA -0.199 3.847 4.340 -0.491 0.000 0.209 287 L C 2.360 179.040 176.870 -0.317 0.000 1.083 287 L CA 1.815 56.460 54.840 -0.326 0.000 0.752 287 L CB -0.620 41.382 42.059 -0.094 0.000 0.899 287 L HN 0.517 nan 8.230 nan 0.000 0.433 288 D N 0.059 120.357 120.400 -0.171 0.000 2.178 288 D HA -0.216 4.129 4.640 -0.491 0.000 0.201 288 D C 2.038 178.248 176.300 -0.151 0.000 0.980 288 D CA 0.747 54.718 54.000 -0.047 0.000 0.842 288 D CB 0.182 41.060 40.800 0.129 0.000 0.948 288 D HN 0.102 nan 8.370 nan 0.000 0.472 289 L N 0.079 121.035 121.223 -0.445 0.000 2.131 289 L HA 0.099 4.145 4.340 -0.491 0.000 0.206 289 L C 1.912 178.520 176.870 -0.436 0.000 1.087 289 L CA 1.117 55.583 54.840 -0.624 0.000 0.767 289 L CB -0.917 40.576 42.059 -0.943 0.000 0.917 289 L HN 0.209 nan 8.230 nan 0.000 0.441 290 L N -0.182 120.723 121.223 -0.530 0.000 2.127 290 L HA -0.227 3.819 4.340 -0.491 0.000 0.211 290 L C 2.030 178.494 176.870 -0.677 0.000 1.089 290 L CA 2.246 56.698 54.840 -0.645 0.000 0.757 290 L CB -0.895 40.651 42.059 -0.855 0.000 0.899 290 L HN 0.482 nan 8.230 nan 0.000 0.434 291 D N -1.085 118.971 120.400 -0.574 0.000 2.117 291 D HA -0.185 4.160 4.640 -0.491 0.000 0.198 291 D C 1.973 178.262 176.300 -0.019 0.000 0.982 291 D CA 1.108 54.983 54.000 -0.209 0.000 0.828 291 D CB 0.132 40.966 40.800 0.057 0.000 0.967 291 D HN 0.172 nan 8.370 nan 0.000 0.464 292 K N 0.030 120.398 120.400 -0.053 0.000 2.057 292 K HA -0.078 3.947 4.320 -0.491 0.000 0.207 292 K C 2.198 178.799 176.600 0.002 0.000 1.049 292 K CA 0.924 57.221 56.287 0.017 0.000 0.931 292 K CB -0.473 32.042 32.500 0.024 0.000 0.714 292 K HN 0.404 nan 8.250 nan 0.000 0.440 293 M N 0.430 119.973 119.600 -0.096 0.000 2.254 293 M HA -0.036 4.150 4.480 -0.491 0.000 0.265 293 M C 0.926 177.151 176.300 -0.126 0.000 1.066 293 M CA 1.018 56.259 55.300 -0.099 0.000 1.123 293 M CB -0.111 32.382 32.600 -0.178 0.000 1.388 293 M HN -0.072 nan 8.290 nan 0.000 0.425 294 L N 1.385 122.497 121.223 -0.185 0.000 2.657 294 L HA 0.223 4.268 4.340 -0.491 0.000 0.239 294 L C -0.506 176.507 176.870 0.239 0.000 1.215 294 L CA -0.340 54.349 54.840 -0.251 0.000 1.161 294 L CB -0.445 41.458 42.059 -0.261 0.000 1.436 294 L HN -0.003 nan 8.230 nan 0.000 0.414 295 T N -0.361 114.420 114.554 0.377 0.000 2.794 295 T HA 0.147 4.203 4.350 -0.491 0.000 0.280 295 T C 0.692 175.709 174.700 0.528 0.000 0.987 295 T CA -0.401 61.951 62.100 0.420 0.000 0.993 295 T CB 1.800 70.837 68.868 0.281 0.000 0.939 295 T HN 0.250 nan 8.240 nan 0.000 0.449 296 F N 3.098 123.243 119.950 0.324 0.000 2.095 296 F HA -0.064 4.206 4.527 -0.427 0.000 0.298 296 F C 1.360 177.218 175.800 0.097 0.000 1.104 296 F CA 1.120 59.228 58.000 0.180 0.000 1.232 296 F CB 0.171 39.239 39.000 0.113 0.000 0.987 296 F HN 0.448 nan 8.300 nan 0.000 0.475 297 N N 2.008 120.889 118.700 0.301 0.000 2.402 297 N HA 0.051 4.497 4.740 -0.491 0.000 0.252 297 N C -1.763 173.803 175.510 0.094 0.000 1.118 297 N CA -1.581 51.582 53.050 0.189 0.000 0.945 297 N CB 0.911 39.561 38.487 0.272 0.000 1.147 297 N HN 0.103 nan 8.380 nan 0.000 0.495 298 P HA -0.160 nan 4.420 nan 0.000 0.216 298 P C 0.484 177.720 177.300 -0.106 0.000 1.150 298 P CA 1.524 64.552 63.100 -0.121 0.000 0.837 298 P CB 0.152 31.681 31.700 -0.285 0.000 0.786 299 H N 0.170 119.259 119.070 0.031 0.000 2.456 299 H HA 0.004 4.278 4.556 -0.471 0.000 0.296 299 H C 1.756 177.118 175.328 0.057 0.000 1.079 299 H CA 1.308 57.379 56.048 0.038 0.000 1.322 299 H CB -0.398 29.382 29.762 0.029 0.000 1.388 299 H HN 0.226 nan 8.280 nan 0.000 0.538 300 K N 0.428 120.936 120.400 0.179 0.000 2.374 300 K HA 0.097 4.122 4.320 -0.491 0.000 0.196 300 K C 0.451 177.129 176.600 0.130 0.000 1.023 300 K CA -0.258 56.116 56.287 0.145 0.000 1.103 300 K CB 0.644 33.233 32.500 0.148 0.000 0.848 300 K HN 0.092 nan 8.250 nan 0.000 0.528 301 R N 2.011 122.585 120.500 0.123 0.000 2.537 301 R HA 0.130 4.175 4.340 -0.491 0.000 0.280 301 R C 0.024 176.384 176.300 0.100 0.000 1.058 301 R CA -0.104 56.071 56.100 0.126 0.000 1.057 301 R CB 0.363 30.746 30.300 0.138 0.000 0.973 301 R HN 0.101 nan 8.270 nan 0.000 0.438 302 I N 3.207 123.833 120.570 0.092 0.000 2.892 302 I HA -0.062 3.814 4.170 -0.491 0.000 0.287 302 I C 0.190 176.353 176.117 0.078 0.000 1.205 302 I CA 0.247 61.593 61.300 0.078 0.000 1.409 302 I CB 0.547 38.586 38.000 0.066 0.000 1.367 302 I HN 0.652 nan 8.210 nan 0.000 0.597 303 E N 5.113 125.357 120.200 0.075 0.000 2.280 303 E HA 0.049 4.104 4.350 -0.491 0.000 0.261 303 E C 0.699 177.349 176.600 0.082 0.000 1.088 303 E CA -0.295 56.155 56.400 0.084 0.000 0.915 303 E CB 1.520 31.267 29.700 0.077 0.000 1.141 303 E HN 0.604 nan 8.360 nan 0.000 0.433 304 V N 1.495 121.474 119.914 0.107 0.000 2.343 304 V HA -0.268 3.557 4.120 -0.491 0.000 0.247 304 V C 1.723 177.855 176.094 0.063 0.000 1.051 304 V CA 2.162 64.509 62.300 0.078 0.000 1.036 304 V CB -0.239 31.632 31.823 0.081 0.000 0.654 304 V HN 0.624 nan 8.190 nan 0.000 0.451 305 E N -0.627 119.621 120.200 0.080 0.000 2.110 305 E HA -0.271 3.785 4.350 -0.491 0.000 0.193 305 E C 2.297 178.913 176.600 0.028 0.000 0.988 305 E CA 1.592 58.043 56.400 0.085 0.000 0.804 305 E CB -0.149 29.616 29.700 0.108 0.000 0.745 305 E HN 0.707 nan 8.360 nan 0.000 0.458 306 Q N -0.292 119.528 119.800 0.034 0.000 2.291 306 Q HA -0.077 3.969 4.340 -0.491 0.000 0.205 306 Q C 2.003 178.010 176.000 0.013 0.000 0.970 306 Q CA 0.956 56.768 55.803 0.016 0.000 0.876 306 Q CB 0.074 28.839 28.738 0.046 0.000 0.935 306 Q HN 0.219 nan 8.270 nan 0.000 0.455 307 A N 0.354 123.188 122.820 0.024 0.000 1.898 307 A HA -0.074 3.951 4.320 -0.491 0.000 0.214 307 A C 1.946 179.542 177.584 0.021 0.000 1.183 307 A CA 0.638 52.696 52.037 0.036 0.000 0.622 307 A CB -0.429 18.581 19.000 0.017 0.000 0.824 307 A HN 0.270 nan 8.150 nan 0.000 0.444 308 L N -0.556 120.654 121.223 -0.022 0.000 2.131 308 L HA -0.154 3.891 4.340 -0.491 0.000 0.210 308 L C 2.606 179.189 176.870 -0.478 0.000 1.092 308 L CA 1.076 55.901 54.840 -0.026 0.000 0.759 308 L CB -0.251 41.895 42.059 0.145 0.000 0.903 308 L HN 0.405 nan 8.230 nan 0.000 0.435 309 A N -2.241 120.133 122.820 -0.743 0.000 2.302 309 A HA -0.041 3.984 4.320 -0.491 0.000 0.219 309 A C 0.770 178.159 177.584 -0.325 0.000 1.243 309 A CA -0.133 51.294 52.037 -1.018 0.000 0.856 309 A CB -0.772 17.822 19.000 -0.677 0.000 0.893 309 A HN 0.308 nan 8.150 nan 0.000 0.491 310 H N 0.466 119.413 119.070 -0.204 0.000 2.652 310 H HA 0.153 4.416 4.556 -0.488 0.000 0.349 310 H C -1.861 173.462 175.328 -0.007 0.000 1.099 310 H CA -1.459 54.553 56.048 -0.059 0.000 1.417 310 H CB 1.273 31.036 29.762 0.002 0.000 1.457 310 H HN -0.011 nan 8.280 nan 0.000 0.568 311 P HA -0.214 nan 4.420 nan 0.000 0.217 311 P C 1.103 178.529 177.300 0.210 0.000 1.148 311 P CA 1.201 64.285 63.100 -0.026 0.000 0.834 311 P CB -0.170 31.447 31.700 -0.138 0.000 0.783 312 Y N 0.280 120.796 120.300 0.361 0.000 2.181 312 Y HA -0.112 4.143 4.550 -0.492 0.000 0.288 312 Y C 1.509 177.486 175.900 0.128 0.000 1.146 312 Y CA 1.385 59.603 58.100 0.198 0.000 1.164 312 Y CB -0.879 37.652 38.460 0.118 0.000 0.982 312 Y HN -0.143 nan 8.280 nan 0.000 0.515 313 L N 0.519 121.782 121.223 0.067 0.000 2.783 313 L HA 0.127 4.172 4.340 -0.491 0.000 0.236 313 L C 1.856 178.745 176.870 0.032 0.000 1.225 313 L CA 0.200 55.041 54.840 0.001 0.000 1.026 313 L CB -0.337 41.818 42.059 0.161 0.000 1.314 313 L HN 0.195 nan 8.230 nan 0.000 0.489 314 E N 1.420 121.621 120.200 0.003 0.000 2.153 314 E HA -0.259 3.796 4.350 -0.491 0.000 0.194 314 E C 1.794 178.355 176.600 -0.064 0.000 0.988 314 E CA 1.322 57.731 56.400 0.015 0.000 0.811 314 E CB 0.228 29.928 29.700 -0.001 0.000 0.746 314 E HN 0.716 nan 8.360 nan 0.000 0.466 315 Q N -1.473 118.198 119.800 -0.215 0.000 2.472 315 Q HA -0.116 3.929 4.340 -0.491 0.000 0.208 315 Q C 0.682 176.377 176.000 -0.507 0.000 0.958 315 Q CA 0.802 56.377 55.803 -0.380 0.000 0.932 315 Q CB 0.082 28.495 28.738 -0.542 0.000 1.007 315 Q HN 0.355 nan 8.270 nan 0.000 0.508 316 Y N -1.277 118.857 120.300 -0.277 0.000 2.589 316 Y HA 0.144 4.400 4.550 -0.491 0.000 0.271 316 Y C 0.241 175.910 175.900 -0.385 0.000 1.107 316 Y CA -1.296 56.486 58.100 -0.531 0.000 1.273 316 Y CB 0.118 37.904 38.460 -1.124 0.000 1.266 316 Y HN 0.076 nan 8.280 nan 0.000 0.504 317 Y N 3.226 123.468 120.300 -0.096 0.000 2.802 317 Y HA 0.118 4.375 4.550 -0.488 0.000 0.333 317 Y C -0.240 175.703 175.900 0.072 0.000 1.244 317 Y CA 0.093 58.241 58.100 0.081 0.000 1.558 317 Y CB -0.041 38.473 38.460 0.090 0.000 1.233 317 Y HN 0.104 nan 8.280 nan 0.000 0.547 318 D N 8.452 128.711 120.400 -0.234 0.000 2.445 318 D HA 0.213 4.559 4.640 -0.491 0.000 0.236 318 D C -2.370 173.787 176.300 -0.237 0.000 1.315 318 D CA -1.543 52.292 54.000 -0.274 0.000 0.924 318 D CB 1.490 42.252 40.800 -0.064 0.000 1.447 318 D HN 0.224 nan 8.370 nan 0.000 0.532 319 P HA -0.160 nan 4.420 nan 0.000 0.218 319 P C 1.342 178.614 177.300 -0.046 0.000 1.146 319 P CA 1.207 64.208 63.100 -0.165 0.000 0.813 319 P CB 0.267 31.865 31.700 -0.169 0.000 0.778 320 S N -2.131 113.534 115.700 -0.059 0.000 2.522 320 S HA -0.063 4.112 4.470 -0.491 0.000 0.227 320 S C 1.333 175.937 174.600 0.007 0.000 0.986 320 S CA 0.813 59.003 58.200 -0.017 0.000 0.929 320 S CB -0.623 62.562 63.200 -0.025 0.000 0.769 320 S HN 0.023 nan 8.310 nan 0.000 0.529 321 D N 1.298 121.708 120.400 0.016 0.000 2.559 321 D HA 0.234 4.579 4.640 -0.491 0.000 0.234 321 D C -0.598 175.750 176.300 0.080 0.000 1.226 321 D CA -0.157 53.868 54.000 0.042 0.000 0.830 321 D CB 0.054 40.884 40.800 0.051 0.000 1.028 321 D HN 0.455 nan 8.370 nan 0.000 0.492 322 E N 1.575 121.828 120.200 0.088 0.000 3.132 322 E HA 0.209 4.265 4.350 -0.491 0.000 0.241 322 E C -2.408 174.283 176.600 0.151 0.000 1.196 322 E CA -1.700 54.780 56.400 0.134 0.000 0.869 322 E CB 1.494 31.284 29.700 0.150 0.000 1.387 322 E HN 0.230 nan 8.360 nan 0.000 0.393 323 P HA 0.018 nan 4.420 nan 0.000 0.268 323 P C -0.150 177.334 177.300 0.307 0.000 1.208 323 P CA 0.257 63.485 63.100 0.212 0.000 0.777 323 P CB 0.868 32.681 31.700 0.188 0.000 0.875 324 I N -2.084 118.604 120.570 0.197 0.000 3.002 324 I HA 0.759 4.634 4.170 -0.491 0.000 0.310 324 I C -0.292 175.735 176.117 -0.150 0.000 1.087 324 I CA -1.870 59.442 61.300 0.020 0.000 1.017 324 I CB 2.060 40.047 38.000 -0.022 0.000 1.226 324 I HN 0.264 nan 8.210 nan 0.000 0.443 325 A N 2.442 124.920 122.820 -0.570 0.000 2.483 325 A HA 0.178 4.203 4.320 -0.491 0.000 0.238 325 A C 0.885 178.377 177.584 -0.153 0.000 1.070 325 A CA -0.070 51.657 52.037 -0.518 0.000 0.770 325 A CB 0.003 18.637 19.000 -0.610 0.000 1.008 325 A HN 0.920 nan 8.150 nan 0.000 0.497 326 E N 0.464 120.635 120.200 -0.048 0.000 2.208 326 E HA 0.161 4.216 4.350 -0.491 0.000 0.193 326 E C 0.563 177.164 176.600 0.000 0.000 0.988 326 E CA 1.079 57.480 56.400 0.002 0.000 0.828 326 E CB 0.021 29.743 29.700 0.036 0.000 0.763 326 E HN 0.756 nan 8.360 nan 0.000 0.478 327 A N 1.209 124.030 122.820 0.002 0.000 2.604 327 A HA 0.469 4.495 4.320 -0.491 0.000 0.295 327 A C -2.803 174.804 177.584 0.039 0.000 1.067 327 A CA -1.376 50.671 52.037 0.017 0.000 0.683 327 A CB 0.843 19.858 19.000 0.025 0.000 1.281 327 A HN -0.180 nan 8.150 nan 0.000 0.407 328 P HA 0.307 nan 4.420 nan 0.000 0.264 328 P C -0.563 176.812 177.300 0.125 0.000 1.193 328 P CA 0.320 63.465 63.100 0.075 0.000 0.763 328 P CB 0.096 31.821 31.700 0.042 0.000 0.810 339 P HA 0.098 nan 4.420 nan 0.000 0.272 339 P C 0.072 177.373 177.300 0.002 0.000 1.254 339 P CA -0.421 62.680 63.100 0.001 0.000 0.795 339 P CB 0.692 32.388 31.700 -0.006 0.000 1.022 340 K N 0.339 120.740 120.400 0.001 0.000 2.989 340 K HA 0.060 4.085 4.320 -0.491 0.000 0.264 340 K C 0.029 176.611 176.600 -0.030 0.000 1.228 340 K CA 0.294 56.580 56.287 -0.001 0.000 1.186 340 K CB -0.019 32.484 32.500 0.006 0.000 1.409 340 K HN 0.256 nan 8.250 nan 0.000 0.271 341 E N 0.054 120.233 120.200 -0.035 0.000 2.527 341 E HA 0.040 4.096 4.350 -0.491 0.000 0.211 341 E C 0.842 177.411 176.600 -0.052 0.000 1.031 341 E CA 0.025 56.389 56.400 -0.059 0.000 1.654 341 E CB 0.317 29.988 29.700 -0.049 0.000 2.873 341 E HN 0.117 nan 8.360 nan 0.000 1.109 342 K N 0.728 121.114 120.400 -0.024 0.000 2.076 342 K HA 0.129 4.154 4.320 -0.491 0.000 0.204 342 K C 2.047 178.653 176.600 0.009 0.000 1.051 342 K CA 0.629 56.912 56.287 -0.008 0.000 0.949 342 K CB -0.107 32.393 32.500 -0.001 0.000 0.726 342 K HN 0.184 nan 8.250 nan 0.000 0.443 343 L N 1.243 122.479 121.223 0.021 0.000 2.046 343 L HA -0.168 3.877 4.340 -0.491 0.000 0.208 343 L C 2.727 179.641 176.870 0.072 0.000 1.077 343 L CA 1.338 56.214 54.840 0.060 0.000 0.747 343 L CB -0.312 41.799 42.059 0.085 0.000 0.896 343 L HN 0.217 nan 8.230 nan 0.000 0.432 344 K N 0.324 120.708 120.400 -0.026 0.000 2.057 344 K HA -0.241 3.784 4.320 -0.491 0.000 0.206 344 K C 2.049 178.605 176.600 -0.073 0.000 1.050 344 K CA 1.565 57.735 56.287 -0.194 0.000 0.935 344 K CB -0.014 32.221 32.500 -0.441 0.000 0.715 344 K HN 0.237 nan 8.250 nan 0.000 0.439 345 E N 0.615 120.785 120.200 -0.049 0.000 2.077 345 E HA -0.190 3.866 4.350 -0.491 0.000 0.193 345 E C 2.075 178.752 176.600 0.129 0.000 0.989 345 E CA 1.015 57.426 56.400 0.019 0.000 0.800 345 E CB -0.026 29.663 29.700 -0.019 0.000 0.746 345 E HN 0.336 nan 8.360 nan 0.000 0.452 346 L N 0.528 121.803 121.223 0.087 0.000 2.046 346 L HA -0.174 3.871 4.340 -0.491 0.000 0.208 346 L C 2.576 179.514 176.870 0.114 0.000 1.077 346 L CA 0.938 55.832 54.840 0.089 0.000 0.747 346 L CB -0.284 41.813 42.059 0.063 0.000 0.896 346 L HN 0.237 nan 8.230 nan 0.000 0.432 347 I N -1.008 119.649 120.570 0.145 0.000 2.286 347 I HA -0.327 3.549 4.170 -0.491 0.000 0.248 347 I C 2.435 178.658 176.117 0.178 0.000 1.115 347 I CA 1.263 62.665 61.300 0.171 0.000 1.392 347 I CB -0.200 37.963 38.000 0.271 0.000 1.065 347 I HN 0.177 nan 8.210 nan 0.000 0.418 348 F N 1.988 121.963 119.950 0.042 0.000 2.134 348 F HA -0.219 4.013 4.527 -0.492 0.000 0.299 348 F C 2.446 178.267 175.800 0.034 0.000 1.097 348 F CA 1.625 59.641 58.000 0.027 0.000 1.264 348 F CB -0.118 38.867 39.000 -0.025 0.000 1.001 348 F HN 0.009 nan 8.300 nan 0.000 0.479 349 E N 0.120 120.340 120.200 0.033 0.000 2.107 349 E HA -0.186 3.869 4.350 -0.491 0.000 0.191 349 E C 1.961 178.514 176.600 -0.078 0.000 0.982 349 E CA 1.035 57.394 56.400 -0.068 0.000 0.809 349 E CB -0.473 29.259 29.700 0.053 0.000 0.756 349 E HN 0.434 nan 8.360 nan 0.000 0.459 350 E N 0.375 120.569 120.200 -0.010 0.000 2.409 350 E HA -0.067 3.988 4.350 -0.491 0.000 0.198 350 E C 1.114 177.731 176.600 0.029 0.000 1.024 350 E CA 0.962 57.371 56.400 0.014 0.000 0.861 350 E CB -0.019 29.711 29.700 0.051 0.000 0.788 350 E HN 0.242 nan 8.360 nan 0.000 0.521 351 T N -3.903 110.648 114.554 -0.007 0.000 3.174 351 T HA 0.492 4.548 4.350 -0.491 0.000 0.269 351 T C 1.426 176.124 174.700 -0.002 0.000 1.017 351 T CA 0.166 62.312 62.100 0.077 0.000 0.899 351 T CB 0.798 69.711 68.868 0.075 0.000 1.077 351 T HN 0.064 nan 8.240 nan 0.000 0.552 352 A N 3.166 125.903 122.820 -0.138 0.000 1.930 352 A HA 0.013 4.038 4.320 -0.491 0.000 0.215 352 A C 2.482 179.975 177.584 -0.152 0.000 1.176 352 A CA 1.048 52.974 52.037 -0.185 0.000 0.632 352 A CB -0.569 18.301 19.000 -0.217 0.000 0.819 352 A HN 0.665 nan 8.150 nan 0.000 0.445 353 R N -1.376 118.984 120.500 -0.234 0.000 2.170 353 R HA -0.142 3.903 4.340 -0.491 0.000 0.242 353 R C 0.758 176.796 176.300 -0.437 0.000 1.145 353 R CA 1.887 57.764 56.100 -0.373 0.000 0.984 353 R CB -0.714 29.261 30.300 -0.542 0.000 0.869 353 R HN 0.403 nan 8.270 nan 0.000 0.455 354 F N 1.206 121.136 119.950 -0.034 0.000 2.773 354 F HA 0.243 4.475 4.527 -0.492 0.000 0.304 354 F C 0.557 176.350 175.800 -0.013 0.000 1.129 354 F CA -0.014 57.979 58.000 -0.012 0.000 1.378 354 F CB 0.110 39.111 39.000 0.002 0.000 1.095 354 F HN -0.074 nan 8.300 nan 0.000 0.565 355 Q N 0.901 120.736 119.800 0.059 0.000 2.271 355 Q HA 0.339 4.384 4.340 -0.491 0.000 0.258 355 Q C -2.142 173.863 176.000 0.008 0.000 0.936 355 Q CA -2.153 53.671 55.803 0.035 0.000 0.909 355 Q CB 1.004 29.738 28.738 -0.008 0.000 1.253 355 Q HN 0.012 nan 8.270 nan 0.000 0.440 356 P HA 0.041 nan 4.420 nan 0.000 0.266 356 P C 0.252 177.549 177.300 -0.005 0.000 1.180 356 P CA 1.132 64.236 63.100 0.008 0.000 0.765 356 P CB 0.307 32.016 31.700 0.014 0.000 0.806 357 G N 0.000 108.794 108.800 -0.010 0.000 5.446 357 G HA2 0.000 3.665 3.960 -0.491 0.000 0.244 357 G HA3 0.000 3.665 3.960 -0.491 0.000 0.244 357 G CA 0.000 45.091 45.100 -0.014 0.000 0.502 357 G HN 0.000 nan 8.290 nan 0.000 0.925