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 2px5_1_A DATA FIRST_RESID 3 DATA SEQUENCE AGGRTLGEQW KEKLNAMGKE EFFSYRKEAI LEVDRTEARR ARREGNKVGG DATA SEQUENCE HPVSRGTAKL RWLVERRFVQ PIGKVVDLGC GRGGWSYYAA TMKNVQEVRG DATA SEQUENCE YTKGGPGHEE PMLMQSYGWN IVTMKSGVDV FYKPSEISDT LLCDIGESSP DATA SEQUENCE SAEIEEQRTL RILEMVSDWL SRGPKEFCIK ILCPYMPKVI EKLESLQRRF DATA SEQUENCE GGGLVRVPLS RNSNHEMYWV SGASGNIVHA VNMTSQVLIG RMDKKIWKGP DATA SEQUENCE KYEEDVNLGS GTRAV 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 3 A HA 0.000 nan 4.320 nan 0.000 0.244 3 A C 0.000 177.594 177.584 0.016 0.000 1.274 3 A CA 0.000 52.047 52.037 0.018 0.000 0.836 3 A CB 0.000 19.014 19.000 0.023 0.000 0.831 4 G N 0.652 109.460 108.800 0.014 0.000 2.634 4 G HA2 0.743 4.711 3.960 0.013 0.000 0.255 4 G HA3 0.743 4.711 3.960 0.013 0.000 0.255 4 G C 0.919 175.829 174.900 0.018 0.000 1.205 4 G CA 0.693 45.801 45.100 0.014 0.000 0.884 4 G HN 2.629 nan 8.290 nan 0.000 0.549 5 G N -0.722 108.088 108.800 0.018 0.000 2.698 5 G HA2 -0.152 3.815 3.960 0.013 0.000 0.225 5 G HA3 -0.152 3.815 3.960 0.013 0.000 0.225 5 G C -0.043 174.874 174.900 0.029 0.000 1.345 5 G CA -0.271 44.842 45.100 0.021 0.000 0.871 5 G HN 0.795 nan 8.290 nan 0.000 0.540 6 R N 0.394 120.914 120.500 0.033 0.000 2.490 6 R HA 0.538 4.886 4.340 0.013 0.000 0.278 6 R C 1.211 177.542 176.300 0.053 0.000 1.069 6 R CA 0.213 56.341 56.100 0.047 0.000 1.080 6 R CB 0.639 30.966 30.300 0.046 0.000 1.030 6 R HN 0.907 nan 8.270 nan 0.000 0.491 7 T N -0.322 114.276 114.554 0.074 0.000 2.860 7 T HA 0.033 4.391 4.350 0.013 0.000 0.299 7 T C 1.386 176.121 174.700 0.057 0.000 1.045 7 T CA -0.793 61.352 62.100 0.076 0.000 1.071 7 T CB 0.614 69.551 68.868 0.115 0.000 0.985 7 T HN 0.323 nan 8.240 nan 0.000 0.537 8 L N 2.464 123.714 121.223 0.046 0.000 2.043 8 L HA 0.083 4.431 4.340 0.013 0.000 0.212 8 L C 2.767 179.641 176.870 0.008 0.000 1.075 8 L CA 2.482 57.345 54.840 0.038 0.000 0.752 8 L CB -1.451 40.635 42.059 0.045 0.000 0.891 8 L HN 1.048 nan 8.230 nan 0.000 0.432 9 G N -1.669 107.070 108.800 -0.102 0.000 2.442 9 G HA2 -0.251 3.716 3.960 0.013 0.000 0.219 9 G HA3 -0.251 3.716 3.960 0.013 0.000 0.219 9 G C 1.490 176.048 174.900 -0.570 0.000 1.141 9 G CA 0.732 45.509 45.100 -0.539 0.000 0.763 9 G HN 0.483 nan 8.290 nan 0.000 0.554 10 E N -0.066 120.058 120.200 -0.127 0.000 2.106 10 E HA -0.119 4.239 4.350 0.013 0.000 0.192 10 E C 2.745 179.369 176.600 0.041 0.000 0.984 10 E CA 0.766 57.214 56.400 0.081 0.000 0.806 10 E CB -0.021 29.774 29.700 0.159 0.000 0.750 10 E HN 0.364 nan 8.360 nan 0.000 0.458 11 Q N -0.176 119.647 119.800 0.039 0.000 2.084 11 Q HA -0.191 4.157 4.340 0.013 0.000 0.202 11 Q C 1.887 177.911 176.000 0.040 0.000 0.978 11 Q CA 1.196 57.020 55.803 0.035 0.000 0.844 11 Q CB -0.596 28.168 28.738 0.043 0.000 0.898 11 Q HN 0.453 nan 8.270 nan 0.000 0.426 12 W N 2.569 123.809 121.300 -0.100 0.000 2.317 12 W HA -0.294 4.373 4.660 0.012 0.000 0.318 12 W C 2.252 178.733 176.519 -0.064 0.000 1.227 12 W CA 2.203 59.499 57.345 -0.081 0.000 1.269 12 W CB -0.202 29.216 29.460 -0.070 0.000 1.155 12 W HN 0.034 nan 8.180 nan 0.000 0.484 13 K N 0.748 121.031 120.400 -0.195 0.000 2.063 13 K HA -0.226 4.102 4.320 0.013 0.000 0.208 13 K C 1.917 178.326 176.600 -0.318 0.000 1.048 13 K CA 2.166 58.208 56.287 -0.408 0.000 0.928 13 K CB -0.589 31.933 32.500 0.037 0.000 0.713 13 K HN 0.132 nan 8.250 nan 0.000 0.442 14 E N 0.270 120.368 120.200 -0.170 0.000 2.072 14 E HA -0.145 4.212 4.350 0.013 0.000 0.191 14 E C 1.954 178.455 176.600 -0.165 0.000 0.985 14 E CA 1.012 57.337 56.400 -0.125 0.000 0.801 14 E CB -0.096 29.568 29.700 -0.061 0.000 0.750 14 E HN 0.330 nan 8.360 nan 0.000 0.452 15 K N 0.473 120.753 120.400 -0.199 0.000 2.148 15 K HA -0.100 4.228 4.320 0.013 0.000 0.204 15 K C 2.223 178.657 176.600 -0.276 0.000 1.050 15 K CA 0.404 56.571 56.287 -0.201 0.000 0.942 15 K CB -0.076 32.320 32.500 -0.173 0.000 0.724 15 K HN -0.026 nan 8.250 nan 0.000 0.446 16 L N 1.533 122.492 121.223 -0.440 0.000 2.046 16 L HA -0.158 4.190 4.340 0.013 0.000 0.208 16 L C 1.399 178.142 176.870 -0.211 0.000 1.077 16 L CA 1.727 56.324 54.840 -0.404 0.000 0.747 16 L CB -0.409 41.210 42.059 -0.735 0.000 0.896 16 L HN 0.168 nan 8.230 nan 0.000 0.432 17 N N -0.032 118.537 118.700 -0.218 0.000 2.331 17 N HA -0.037 4.711 4.740 0.013 0.000 0.180 17 N C 1.671 177.110 175.510 -0.118 0.000 1.019 17 N CA 1.187 54.145 53.050 -0.152 0.000 0.881 17 N CB -0.278 38.133 38.487 -0.127 0.000 0.972 17 N HN 0.522 nan 8.380 nan 0.000 0.435 18 A N 0.277 123.030 122.820 -0.111 0.000 2.169 18 A HA 0.138 4.466 4.320 0.013 0.000 0.212 18 A C 1.055 178.603 177.584 -0.061 0.000 1.153 18 A CA 0.042 52.032 52.037 -0.079 0.000 0.756 18 A CB -0.167 18.790 19.000 -0.073 0.000 0.813 18 A HN 0.148 nan 8.150 nan 0.000 0.471 19 M N 0.661 120.225 119.600 -0.060 0.000 2.245 19 M HA 0.251 4.739 4.480 0.013 0.000 0.344 19 M C 0.920 177.219 176.300 -0.002 0.000 1.170 19 M CA 0.026 55.317 55.300 -0.014 0.000 1.135 19 M CB 0.636 33.257 32.600 0.034 0.000 1.574 19 M HN 0.321 nan 8.290 nan 0.000 0.452 20 G N 1.698 110.513 108.800 0.025 0.000 2.539 20 G HA2 0.125 4.093 3.960 0.013 0.000 0.258 20 G HA3 0.125 4.093 3.960 0.013 0.000 0.258 20 G C 0.638 175.586 174.900 0.080 0.000 1.202 20 G CA -0.519 44.601 45.100 0.034 0.000 0.851 20 G HN 0.937 nan 8.290 nan 0.000 0.556 21 K N 0.230 120.681 120.400 0.086 0.000 2.030 21 K HA -0.300 4.028 4.320 0.013 0.000 0.222 21 K C 2.388 179.190 176.600 0.336 0.000 1.056 21 K CA 2.623 59.033 56.287 0.205 0.000 0.957 21 K CB -0.140 32.464 32.500 0.173 0.000 0.727 21 K HN 0.684 nan 8.250 nan 0.000 0.452 22 E N 0.623 120.946 120.200 0.204 0.000 2.077 22 E HA -0.243 4.115 4.350 0.013 0.000 0.193 22 E C 1.881 178.539 176.600 0.096 0.000 0.989 22 E CA 2.031 58.529 56.400 0.162 0.000 0.800 22 E CB -0.309 29.442 29.700 0.086 0.000 0.746 22 E HN 0.548 nan 8.360 nan 0.000 0.452 23 E N -0.855 119.388 120.200 0.071 0.000 2.106 23 E HA -0.178 4.180 4.350 0.013 0.000 0.192 23 E C 1.784 178.335 176.600 -0.081 0.000 0.984 23 E CA 0.956 57.346 56.400 -0.016 0.000 0.806 23 E CB -0.324 29.421 29.700 0.075 0.000 0.750 23 E HN 0.431 nan 8.360 nan 0.000 0.458 24 F N -0.006 119.866 119.950 -0.130 0.000 2.134 24 F HA -0.132 4.402 4.527 0.012 0.000 0.299 24 F C 1.466 177.081 175.800 -0.309 0.000 1.097 24 F CA 1.432 59.301 58.000 -0.219 0.000 1.264 24 F CB -0.158 38.636 39.000 -0.344 0.000 1.001 24 F HN 0.010 nan 8.300 nan 0.000 0.479 25 F N 0.077 119.994 119.950 -0.055 0.000 2.512 25 F HA -0.065 4.470 4.527 0.013 0.000 0.296 25 F C 2.719 178.334 175.800 -0.308 0.000 1.110 25 F CA 0.880 58.791 58.000 -0.149 0.000 1.446 25 F CB -0.654 38.346 39.000 -0.000 0.000 1.092 25 F HN 0.069 nan 8.300 nan 0.000 0.554 26 S N -0.440 115.063 115.700 -0.328 0.000 2.345 26 S HA -0.258 4.220 4.470 0.013 0.000 0.219 26 S C 1.991 176.127 174.600 -0.773 0.000 1.031 26 S CA 0.903 58.697 58.200 -0.677 0.000 0.984 26 S CB -1.320 61.090 63.200 -1.315 0.000 0.874 26 S HN 0.441 nan 8.310 nan 0.000 0.451 27 Y N 3.029 122.710 120.300 -1.031 0.000 2.165 27 Y HA -0.091 4.467 4.550 0.013 0.000 0.286 27 Y C 2.685 178.386 175.900 -0.332 0.000 1.155 27 Y CA 1.813 59.569 58.100 -0.573 0.000 1.164 27 Y CB -0.666 37.589 38.460 -0.341 0.000 0.978 27 Y HN 0.218 nan 8.280 nan 0.000 0.513 28 R N 0.545 120.645 120.500 -0.667 0.000 2.140 28 R HA -0.211 4.137 4.340 0.013 0.000 0.250 28 R C 1.396 177.416 176.300 -0.466 0.000 1.150 28 R CA 2.327 58.020 56.100 -0.678 0.000 0.966 28 R CB -0.174 29.728 30.300 -0.663 0.000 0.869 28 R HN 0.336 nan 8.270 nan 0.000 0.445 29 K N -0.162 120.039 120.400 -0.330 0.000 2.414 29 K HA 0.035 4.363 4.320 0.013 0.000 0.204 29 K C -0.525 175.987 176.600 -0.147 0.000 1.026 29 K CA -0.216 55.943 56.287 -0.212 0.000 1.108 29 K CB 0.995 33.412 32.500 -0.139 0.000 0.855 29 K HN -0.007 nan 8.250 nan 0.000 0.517 30 E N 1.440 121.562 120.200 -0.130 0.000 2.292 30 E HA 0.080 4.438 4.350 0.013 0.000 0.265 30 E C 0.281 176.881 176.600 -0.001 0.000 1.093 30 E CA 0.579 57.016 56.400 0.060 0.000 0.922 30 E CB 0.180 30.081 29.700 0.336 0.000 1.001 30 E HN 0.334 nan 8.360 nan 0.000 0.444 31 A N 3.332 126.155 122.820 0.004 0.000 3.021 31 A HA -0.258 4.070 4.320 0.013 0.000 0.257 31 A C 0.632 178.176 177.584 -0.066 0.000 1.277 31 A CA 1.068 53.096 52.037 -0.015 0.000 1.012 31 A CB -2.861 16.144 19.000 0.008 0.000 1.147 31 A HN 0.810 nan 8.150 nan 0.000 0.861 32 I N -2.656 117.847 120.570 -0.111 0.000 2.886 32 I HA 0.702 4.880 4.170 0.013 0.000 0.299 32 I C 0.433 176.459 176.117 -0.152 0.000 1.044 32 I CA -1.066 60.146 61.300 -0.146 0.000 1.310 32 I CB 0.579 38.471 38.000 -0.179 0.000 1.441 32 I HN 0.231 nan 8.210 nan 0.000 0.578 33 L N 3.215 124.349 121.223 -0.149 0.000 2.290 33 L HA 0.418 4.766 4.340 0.013 0.000 0.284 33 L C -0.289 176.479 176.870 -0.170 0.000 1.078 33 L CA 0.478 55.238 54.840 -0.133 0.000 0.815 33 L CB 0.528 42.534 42.059 -0.088 0.000 1.162 33 L HN 0.818 nan 8.230 nan 0.000 0.435 34 E N 3.429 123.492 120.200 -0.229 0.000 2.272 34 E HA 0.549 4.906 4.350 0.013 0.000 0.269 34 E C -1.353 175.189 176.600 -0.097 0.000 0.877 34 E CA -0.956 55.301 56.400 -0.239 0.000 0.755 34 E CB 1.852 31.268 29.700 -0.474 0.000 1.192 34 E HN 0.482 nan 8.360 nan 0.000 0.422 35 V N 1.176 121.094 119.914 0.006 0.000 2.546 35 V HA 0.360 4.488 4.120 0.013 0.000 0.284 35 V C 0.042 176.240 176.094 0.173 0.000 1.050 35 V CA -0.807 61.549 62.300 0.093 0.000 0.981 35 V CB 1.465 33.327 31.823 0.065 0.000 0.990 35 V HN 0.710 nan 8.190 nan 0.000 0.474 36 D N 3.680 124.210 120.400 0.216 0.000 2.344 36 D HA 0.199 4.847 4.640 0.013 0.000 0.253 36 D C 0.874 177.240 176.300 0.110 0.000 1.255 36 D CA -0.108 54.000 54.000 0.180 0.000 0.894 36 D CB 0.711 41.578 40.800 0.111 0.000 1.067 36 D HN 0.515 nan 8.370 nan 0.000 0.492 37 R N 2.777 123.335 120.500 0.097 0.000 2.388 37 R HA 0.076 4.424 4.340 0.013 0.000 0.247 37 R C 1.286 177.610 176.300 0.041 0.000 0.931 37 R CA 0.003 56.145 56.100 0.069 0.000 1.082 37 R CB -0.131 30.206 30.300 0.063 0.000 1.135 37 R HN 0.440 nan 8.270 nan 0.000 0.525 38 T N 1.434 116.007 114.554 0.033 0.000 2.652 38 T HA -0.126 4.231 4.350 0.013 0.000 0.267 38 T C 1.454 176.142 174.700 -0.020 0.000 1.039 38 T CA 1.310 63.412 62.100 0.003 0.000 1.153 38 T CB 0.113 68.978 68.868 -0.005 0.000 0.863 38 T HN 0.203 nan 8.240 nan 0.000 0.428 39 E N 1.276 121.473 120.200 -0.005 0.000 2.150 39 E HA 0.019 4.377 4.350 0.013 0.000 0.193 39 E C 2.454 178.918 176.600 -0.226 0.000 0.985 39 E CA 0.995 57.360 56.400 -0.059 0.000 0.814 39 E CB -0.569 29.176 29.700 0.076 0.000 0.752 39 E HN 0.531 nan 8.360 nan 0.000 0.466 40 A N 1.399 124.172 122.820 -0.078 0.000 1.969 40 A HA -0.140 4.188 4.320 0.013 0.000 0.218 40 A C 2.182 179.702 177.584 -0.107 0.000 1.169 40 A CA 1.062 53.044 52.037 -0.090 0.000 0.635 40 A CB -0.288 18.747 19.000 0.060 0.000 0.810 40 A HN 0.082 nan 8.150 nan 0.000 0.445 41 R N -0.446 120.013 120.500 -0.069 0.000 2.073 41 R HA -0.131 4.217 4.340 0.013 0.000 0.229 41 R C 2.421 178.672 176.300 -0.082 0.000 1.120 41 R CA 1.573 57.640 56.100 -0.055 0.000 0.967 41 R CB -0.309 29.975 30.300 -0.027 0.000 0.862 41 R HN 0.677 nan 8.270 nan 0.000 0.436 42 R N 1.091 121.529 120.500 -0.104 0.000 2.096 42 R HA -0.017 4.331 4.340 0.013 0.000 0.235 42 R C 1.991 178.202 176.300 -0.148 0.000 1.127 42 R CA 1.710 57.745 56.100 -0.108 0.000 0.968 42 R CB -0.899 29.344 30.300 -0.096 0.000 0.861 42 R HN 0.116 nan 8.270 nan 0.000 0.440 43 A N 1.344 124.009 122.820 -0.258 0.000 1.865 43 A HA -0.187 4.141 4.320 0.013 0.000 0.217 43 A C 2.389 179.888 177.584 -0.141 0.000 1.191 43 A CA 1.791 53.658 52.037 -0.284 0.000 0.623 43 A CB -0.733 17.931 19.000 -0.559 0.000 0.826 43 A HN 0.485 nan 8.150 nan 0.000 0.444 44 R N 0.242 120.676 120.500 -0.111 0.000 2.103 44 R HA -0.236 4.111 4.340 0.013 0.000 0.242 44 R C 2.381 178.650 176.300 -0.052 0.000 1.142 44 R CA 2.156 58.219 56.100 -0.062 0.000 0.960 44 R CB -0.278 29.997 30.300 -0.040 0.000 0.858 44 R HN 0.678 nan 8.270 nan 0.000 0.439 45 R N -0.218 120.248 120.500 -0.056 0.000 2.200 45 R HA 0.014 4.362 4.340 0.013 0.000 0.208 45 R C 1.316 177.590 176.300 -0.043 0.000 1.033 45 R CA 1.444 57.519 56.100 -0.042 0.000 1.000 45 R CB -0.104 30.173 30.300 -0.039 0.000 0.906 45 R HN 0.329 nan 8.270 nan 0.000 0.462 46 E N 0.608 120.776 120.200 -0.054 0.000 2.435 46 E HA 0.063 4.421 4.350 0.013 0.000 0.195 46 E C 0.474 177.048 176.600 -0.042 0.000 1.029 46 E CA 0.400 56.772 56.400 -0.046 0.000 0.865 46 E CB 0.264 29.933 29.700 -0.053 0.000 0.833 46 E HN 0.637 nan 8.360 nan 0.000 0.510 47 G N 2.756 111.528 108.800 -0.047 0.000 2.198 47 G HA2 -0.273 3.695 3.960 0.013 0.000 0.257 47 G HA3 -0.273 3.695 3.960 0.013 0.000 0.257 47 G C -0.143 174.728 174.900 -0.048 0.000 1.042 47 G CA 0.209 45.282 45.100 -0.045 0.000 0.791 47 G HN 0.193 nan 8.290 nan 0.000 0.502 48 N N 0.214 118.885 118.700 -0.048 0.000 2.401 48 N HA 0.335 5.083 4.740 0.013 0.000 0.255 48 N C 1.170 176.664 175.510 -0.026 0.000 1.110 48 N CA -0.148 52.886 53.050 -0.027 0.000 0.949 48 N CB 0.500 38.984 38.487 -0.005 0.000 1.110 48 N HN 0.464 nan 8.380 nan 0.000 0.490 49 K N 1.885 122.249 120.400 -0.060 0.000 2.358 49 K HA 0.088 4.416 4.320 0.013 0.000 0.197 49 K C 0.978 177.512 176.600 -0.110 0.000 1.025 49 K CA 0.202 56.422 56.287 -0.113 0.000 1.104 49 K CB 0.649 33.039 32.500 -0.184 0.000 0.855 49 K HN 0.473 nan 8.250 nan 0.000 0.531 50 V N -4.359 115.527 119.914 -0.047 0.000 3.432 50 V HA 0.319 4.447 4.120 0.013 0.000 0.298 50 V C 1.292 177.385 176.094 -0.003 0.000 1.464 50 V CA 0.255 62.536 62.300 -0.033 0.000 1.046 50 V CB 0.542 32.347 31.823 -0.030 0.000 0.887 50 V HN 0.093 nan 8.190 nan 0.000 0.441 51 G N 0.566 109.387 108.800 0.036 0.000 2.813 51 G HA2 0.373 4.341 3.960 0.013 0.000 0.209 51 G HA3 0.373 4.341 3.960 0.013 0.000 0.209 51 G C 1.402 176.135 174.900 -0.279 0.000 1.150 51 G CA 0.465 45.546 45.100 -0.031 0.000 0.785 51 G HN 1.595 nan 8.290 nan 0.000 0.535 52 G N -0.581 108.127 108.800 -0.154 0.000 2.157 52 G HA2 -0.254 3.714 3.960 0.013 0.000 0.248 52 G HA3 -0.254 3.714 3.960 0.013 0.000 0.248 52 G C 0.084 174.887 174.900 -0.162 0.000 0.979 52 G CA 0.231 45.243 45.100 -0.146 0.000 0.650 52 G HN 0.728 nan 8.290 nan 0.000 0.529 53 H N 1.645 120.711 119.070 -0.008 0.000 2.819 53 H HA 0.445 5.008 4.556 0.013 0.000 0.303 53 H C -1.946 173.379 175.328 -0.006 0.000 1.058 53 H CA -1.086 54.960 56.048 -0.003 0.000 1.471 53 H CB 0.605 30.361 29.762 -0.010 0.000 1.480 53 H HN 0.195 nan 8.280 nan 0.000 0.517 54 P HA -0.112 nan 4.420 nan 0.000 0.268 54 P C 0.985 178.339 177.300 0.089 0.000 1.208 54 P CA -0.090 63.067 63.100 0.095 0.000 0.777 54 P CB 0.835 32.587 31.700 0.086 0.000 0.875 55 V N -0.656 119.314 119.914 0.093 0.000 2.871 55 V HA 0.024 4.151 4.120 0.013 0.000 0.256 55 V C 0.657 176.799 176.094 0.080 0.000 1.082 55 V CA 1.521 63.870 62.300 0.081 0.000 1.105 55 V CB -1.007 30.886 31.823 0.116 0.000 0.713 55 V HN 0.664 nan 8.190 nan 0.000 0.473 56 S N -1.050 114.706 115.700 0.093 0.000 2.656 56 S HA 0.528 5.006 4.470 0.013 0.000 0.273 56 S C 0.193 174.841 174.600 0.080 0.000 1.168 56 S CA -0.802 57.443 58.200 0.076 0.000 0.817 56 S CB 1.742 64.981 63.200 0.065 0.000 1.146 56 S HN 0.163 nan 8.310 nan 0.000 0.475 57 R N 0.098 120.637 120.500 0.066 0.000 2.280 57 R HA 0.095 4.443 4.340 0.013 0.000 0.207 57 R C 2.181 178.535 176.300 0.089 0.000 1.043 57 R CA 1.044 57.183 56.100 0.064 0.000 1.006 57 R CB -0.797 29.532 30.300 0.049 0.000 0.885 57 R HN 0.820 nan 8.270 nan 0.000 0.467 58 G N 0.493 109.366 108.800 0.121 0.000 2.442 58 G HA2 -0.276 3.692 3.960 0.013 0.000 0.219 58 G HA3 -0.276 3.692 3.960 0.013 0.000 0.219 58 G C 1.305 176.417 174.900 0.354 0.000 1.141 58 G CA 1.216 46.459 45.100 0.239 0.000 0.763 58 G HN 0.209 nan 8.290 nan 0.000 0.554 59 T N 1.854 116.544 114.554 0.226 0.000 2.624 59 T HA -0.176 4.182 4.350 0.013 0.000 0.268 59 T C 2.799 177.376 174.700 -0.205 0.000 1.041 59 T CA 1.985 64.106 62.100 0.035 0.000 1.159 59 T CB -0.556 68.320 68.868 0.013 0.000 0.863 59 T HN 0.418 nan 8.240 nan 0.000 0.434 60 A N 1.572 124.337 122.820 -0.091 0.000 1.948 60 A HA -0.197 4.131 4.320 0.013 0.000 0.220 60 A C 2.253 179.820 177.584 -0.029 0.000 1.177 60 A CA 1.849 53.838 52.037 -0.079 0.000 0.636 60 A CB -0.478 18.519 19.000 -0.005 0.000 0.815 60 A HN 0.535 nan 8.150 nan 0.000 0.449 61 K N -1.128 119.280 120.400 0.014 0.000 2.057 61 K HA -0.056 4.272 4.320 0.013 0.000 0.206 61 K C 1.888 178.446 176.600 -0.070 0.000 1.050 61 K CA 1.238 57.532 56.287 0.011 0.000 0.935 61 K CB -0.333 32.206 32.500 0.064 0.000 0.715 61 K HN 0.377 nan 8.250 nan 0.000 0.439 62 L N 1.696 122.796 121.223 -0.205 0.000 2.093 62 L HA -0.094 4.254 4.340 0.013 0.000 0.208 62 L C 2.305 179.097 176.870 -0.130 0.000 1.085 62 L CA 1.523 56.118 54.840 -0.409 0.000 0.755 62 L CB -0.431 41.169 42.059 -0.764 0.000 0.904 62 L HN 0.062 nan 8.230 nan 0.000 0.435 63 R N -1.254 119.087 120.500 -0.265 0.000 2.081 63 R HA -0.261 4.087 4.340 0.013 0.000 0.235 63 R C 2.227 178.557 176.300 0.049 0.000 1.131 63 R CA 2.010 58.023 56.100 -0.145 0.000 0.960 63 R CB -1.023 29.053 30.300 -0.374 0.000 0.856 63 R HN 0.577 nan 8.270 nan 0.000 0.436 64 W N 1.337 122.584 121.300 -0.089 0.000 2.335 64 W HA -0.216 4.451 4.660 0.012 0.000 0.311 64 W C 2.025 178.568 176.519 0.040 0.000 1.213 64 W CA 1.755 59.087 57.345 -0.021 0.000 1.274 64 W CB -0.431 29.014 29.460 -0.025 0.000 1.148 64 W HN 0.041 nan 8.180 nan 0.000 0.498 65 L N -0.705 120.733 121.223 0.358 0.000 2.027 65 L HA -0.253 4.095 4.340 0.013 0.000 0.206 65 L C 2.265 179.196 176.870 0.103 0.000 1.074 65 L CA 1.324 56.362 54.840 0.330 0.000 0.745 65 L CB -1.438 40.727 42.059 0.177 0.000 0.898 65 L HN -0.153 nan 8.230 nan 0.000 0.433 66 V N -0.204 119.730 119.914 0.033 0.000 2.343 66 V HA -0.267 3.861 4.120 0.013 0.000 0.247 66 V C 2.330 178.371 176.094 -0.089 0.000 1.051 66 V CA 1.734 64.021 62.300 -0.022 0.000 1.036 66 V CB -0.533 31.318 31.823 0.046 0.000 0.654 66 V HN 0.454 nan 8.190 nan 0.000 0.451 67 E N -0.208 119.933 120.200 -0.098 0.000 2.265 67 E HA -0.163 4.194 4.350 0.013 0.000 0.196 67 E C 2.085 178.520 176.600 -0.275 0.000 0.996 67 E CA 0.733 57.036 56.400 -0.163 0.000 0.832 67 E CB -0.067 29.534 29.700 -0.165 0.000 0.756 67 E HN 0.533 nan 8.360 nan 0.000 0.491 68 R N 0.077 120.349 120.500 -0.379 0.000 2.359 68 R HA 0.190 4.538 4.340 0.013 0.000 0.231 68 R C -0.078 175.807 176.300 -0.692 0.000 0.913 68 R CA -0.086 55.661 56.100 -0.588 0.000 1.075 68 R CB 0.300 30.132 30.300 -0.780 0.000 1.087 68 R HN 0.024 nan 8.270 nan 0.000 0.515 69 R N -0.920 119.333 120.500 -0.410 0.000 3.641 69 R HA -0.209 4.139 4.340 0.013 0.000 0.286 69 R C -0.206 175.908 176.300 -0.310 0.000 1.153 69 R CA 0.556 56.467 56.100 -0.314 0.000 0.775 69 R CB -2.274 27.858 30.300 -0.279 0.000 1.215 69 R HN 0.175 nan 8.270 nan 0.000 0.474 70 F N -0.410 119.477 119.950 -0.105 0.000 2.456 70 F HA 0.137 4.671 4.527 0.013 0.000 0.298 70 F C 1.371 177.087 175.800 -0.140 0.000 1.104 70 F CA 0.757 58.708 58.000 -0.082 0.000 1.435 70 F CB 0.540 39.534 39.000 -0.010 0.000 1.078 70 F HN 0.066 nan 8.300 nan 0.000 0.546 71 V N 0.359 120.268 119.914 -0.009 0.000 2.969 71 V HA 0.442 4.570 4.120 0.013 0.000 0.304 71 V C -1.630 174.391 176.094 -0.121 0.000 1.192 71 V CA -0.604 61.628 62.300 -0.113 0.000 0.962 71 V CB 2.190 33.929 31.823 -0.140 0.000 1.045 71 V HN -0.092 nan 8.190 nan 0.000 0.428 72 Q N 5.565 125.286 119.800 -0.132 0.000 2.798 72 Q HA 0.392 4.740 4.340 0.013 0.000 0.250 72 Q C -2.720 173.211 176.000 -0.114 0.000 1.006 72 Q CA -1.771 53.959 55.803 -0.121 0.000 0.759 72 Q CB 1.452 30.124 28.738 -0.110 0.000 1.201 72 Q HN 0.539 nan 8.270 nan 0.000 0.486 73 P HA 0.113 nan 4.420 nan 0.000 0.264 73 P C -0.309 176.938 177.300 -0.088 0.000 1.183 73 P CA 0.391 63.426 63.100 -0.109 0.000 0.763 73 P CB 0.683 32.302 31.700 -0.134 0.000 0.807 74 I N 0.928 121.459 120.570 -0.064 0.000 2.918 74 I HA 0.554 4.732 4.170 0.013 0.000 0.301 74 I C 0.699 176.796 176.117 -0.034 0.000 1.312 74 I CA -0.144 61.127 61.300 -0.050 0.000 1.007 74 I CB 1.783 39.757 38.000 -0.043 0.000 1.281 74 I HN 0.675 nan 8.210 nan 0.000 0.440 75 G N 5.508 114.289 108.800 -0.031 0.000 2.611 75 G HA2 -0.345 3.623 3.960 0.013 0.000 0.301 75 G HA3 -0.345 3.623 3.960 0.013 0.000 0.301 75 G C -0.066 174.822 174.900 -0.021 0.000 1.233 75 G CA 0.507 45.593 45.100 -0.022 0.000 0.993 75 G HN 0.842 nan 8.290 nan 0.000 0.553 76 K N 0.457 120.853 120.400 -0.006 0.000 2.310 76 K HA 0.479 4.807 4.320 0.013 0.000 0.290 76 K C -0.127 176.475 176.600 0.004 0.000 1.077 76 K CA -0.427 55.859 56.287 -0.001 0.000 0.922 76 K CB 0.471 32.983 32.500 0.020 0.000 1.057 76 K HN 0.386 nan 8.250 nan 0.000 0.479 77 V N 5.112 125.016 119.914 -0.017 0.000 2.439 77 V HA 0.240 4.368 4.120 0.013 0.000 0.282 77 V C -0.130 175.948 176.094 -0.026 0.000 1.039 77 V CA -0.879 61.411 62.300 -0.018 0.000 0.913 77 V CB 1.537 33.339 31.823 -0.036 0.000 0.983 77 V HN 0.454 nan 8.190 nan 0.000 0.460 78 V N 3.666 123.573 119.914 -0.012 0.000 2.459 78 V HA 0.441 4.569 4.120 0.013 0.000 0.295 78 V C -0.538 175.500 176.094 -0.094 0.000 1.029 78 V CA -0.397 61.864 62.300 -0.065 0.000 0.874 78 V CB 1.921 33.744 31.823 0.000 0.000 0.985 78 V HN 0.951 nan 8.190 nan 0.000 0.438 79 D N 4.848 125.168 120.400 -0.133 0.000 2.454 79 D HA 0.372 5.020 4.640 0.013 0.000 0.247 79 D C -0.625 175.595 176.300 -0.133 0.000 1.129 79 D CA -0.260 53.708 54.000 -0.054 0.000 0.877 79 D CB 0.901 41.706 40.800 0.008 0.000 1.082 79 D HN 0.369 nan 8.370 nan 0.000 0.537 80 L N 3.074 124.196 121.223 -0.169 0.000 2.281 80 L HA 0.513 4.861 4.340 0.013 0.000 0.285 80 L C 1.339 178.096 176.870 -0.188 0.000 1.074 80 L CA -0.503 54.202 54.840 -0.225 0.000 0.817 80 L CB 1.385 43.217 42.059 -0.378 0.000 1.168 80 L HN 0.739 nan 8.230 nan 0.000 0.434 81 G N 2.152 110.856 108.800 -0.159 0.000 2.326 81 G HA2 -0.261 3.707 3.960 0.013 0.000 0.286 81 G HA3 -0.261 3.707 3.960 0.013 0.000 0.286 81 G C 0.764 175.565 174.900 -0.165 0.000 1.096 81 G CA 0.088 45.095 45.100 -0.156 0.000 1.003 81 G HN 0.976 nan 8.290 nan 0.000 0.503 82 C N -0.929 118.299 119.300 -0.120 0.000 2.448 82 C HA 0.483 4.951 4.460 0.013 0.000 0.280 82 C C 2.712 177.650 174.990 -0.087 0.000 1.398 82 C CA 0.697 59.648 59.018 -0.111 0.000 1.774 82 C CB -1.234 26.452 27.740 -0.091 0.000 1.888 82 C HN 2.476 nan 8.230 nan 0.000 0.519 83 G N 1.469 110.234 108.800 -0.059 0.000 2.634 83 G HA2 -0.369 3.599 3.960 0.013 0.000 0.309 83 G HA3 -0.369 3.599 3.960 0.013 0.000 0.309 83 G C 0.953 175.864 174.900 0.018 0.000 1.265 83 G CA 0.838 45.928 45.100 -0.017 0.000 0.998 83 G HN 0.554 nan 8.290 nan 0.000 0.551 84 R N 1.410 121.935 120.500 0.041 0.000 2.189 84 R HA 0.275 4.623 4.340 0.013 0.000 0.223 84 R C 2.102 178.492 176.300 0.150 0.000 1.092 84 R CA 1.517 57.671 56.100 0.090 0.000 0.989 84 R CB -0.239 30.116 30.300 0.093 0.000 0.876 84 R HN 1.973 nan 8.270 nan 0.000 0.457 85 G N -1.372 107.498 108.800 0.117 0.000 2.159 85 G HA2 -0.176 3.792 3.960 0.013 0.000 0.170 85 G HA3 -0.176 3.792 3.960 0.013 0.000 0.170 85 G C 0.795 175.862 174.900 0.277 0.000 1.007 85 G CA -0.106 45.070 45.100 0.126 0.000 0.672 85 G HN 0.419 nan 8.290 nan 0.000 0.507 86 G N 0.077 109.030 108.800 0.255 0.000 2.513 86 G HA2 -0.215 3.753 3.960 0.013 0.000 0.219 86 G HA3 -0.215 3.753 3.960 0.013 0.000 0.219 86 G C 1.457 176.637 174.900 0.467 0.000 1.160 86 G CA 1.875 47.167 45.100 0.319 0.000 0.767 86 G HN 0.450 nan 8.290 nan 0.000 0.571 87 W N 0.862 122.232 121.300 0.117 0.000 2.443 87 W HA 0.204 4.870 4.660 0.010 0.000 0.296 87 W C 3.027 179.607 176.519 0.101 0.000 1.202 87 W CA 0.637 58.058 57.345 0.125 0.000 1.312 87 W CB -0.967 28.532 29.460 0.065 0.000 1.120 87 W HN 0.162 nan 8.180 nan 0.000 0.536 88 S N -0.498 115.348 115.700 0.243 0.000 2.359 88 S HA -0.228 4.250 4.470 0.013 0.000 0.224 88 S C 1.644 176.249 174.600 0.008 0.000 1.035 88 S CA 1.561 59.771 58.200 0.017 0.000 1.018 88 S CB -0.691 62.397 63.200 -0.187 0.000 0.876 88 S HN 0.207 nan 8.310 nan 0.000 0.448 89 Y N -0.536 119.868 120.300 0.172 0.000 2.373 89 Y HA -0.008 4.551 4.550 0.015 0.000 0.293 89 Y C 2.153 178.174 175.900 0.201 0.000 1.129 89 Y CA 0.430 58.631 58.100 0.167 0.000 1.226 89 Y CB -0.547 38.015 38.460 0.170 0.000 1.000 89 Y HN 0.340 nan 8.280 nan 0.000 0.549 90 Y N 0.085 120.523 120.300 0.230 0.000 2.220 90 Y HA -0.065 4.492 4.550 0.012 0.000 0.291 90 Y C 2.368 178.311 175.900 0.072 0.000 1.129 90 Y CA 0.805 58.985 58.100 0.133 0.000 1.161 90 Y CB -0.700 37.811 38.460 0.086 0.000 0.997 90 Y HN 0.012 nan 8.280 nan 0.000 0.522 91 A N 0.628 123.426 122.820 -0.036 0.000 1.902 91 A HA -0.121 4.207 4.320 0.013 0.000 0.217 91 A C 2.396 179.918 177.584 -0.103 0.000 1.181 91 A CA 1.882 53.833 52.037 -0.144 0.000 0.623 91 A CB -1.475 17.488 19.000 -0.062 0.000 0.818 91 A HN 0.558 nan 8.150 nan 0.000 0.443 92 A N -0.322 122.488 122.820 -0.018 0.000 2.125 92 A HA -0.045 4.283 4.320 0.013 0.000 0.219 92 A C 2.191 179.786 177.584 0.019 0.000 1.156 92 A CA 2.132 54.163 52.037 -0.010 0.000 0.671 92 A CB -1.139 17.882 19.000 0.035 0.000 0.794 92 A HN 0.809 nan 8.150 nan 0.000 0.459 93 T N -3.009 111.575 114.554 0.050 0.000 3.100 93 T HA 0.254 4.612 4.350 0.013 0.000 0.253 93 T C 0.721 175.448 174.700 0.046 0.000 1.118 93 T CA -0.089 62.108 62.100 0.162 0.000 1.058 93 T CB -0.352 68.600 68.868 0.141 0.000 0.953 93 T HN 0.224 nan 8.240 nan 0.000 0.515 94 M N 1.842 121.394 119.600 -0.081 0.000 2.211 94 M HA 0.395 4.882 4.480 0.013 0.000 0.356 94 M C 1.381 177.657 176.300 -0.040 0.000 1.216 94 M CA -0.332 54.900 55.300 -0.114 0.000 1.134 94 M CB 1.488 33.978 32.600 -0.182 0.000 1.564 94 M HN 0.006 nan 8.290 nan 0.000 0.463 95 K N 3.144 123.523 120.400 -0.035 0.000 2.034 95 K HA -0.172 4.156 4.320 0.013 0.000 0.214 95 K C 0.962 177.549 176.600 -0.021 0.000 1.051 95 K CA 2.066 58.345 56.287 -0.012 0.000 0.931 95 K CB 0.021 32.503 32.500 -0.030 0.000 0.715 95 K HN 0.609 nan 8.250 nan 0.000 0.446 96 N N -0.017 118.658 118.700 -0.041 0.000 2.270 96 N HA 0.048 4.796 4.740 0.013 0.000 0.198 96 N C -0.903 174.580 175.510 -0.045 0.000 1.117 96 N CA 0.032 53.058 53.050 -0.040 0.000 0.845 96 N CB 0.536 38.997 38.487 -0.043 0.000 0.980 96 N HN -0.048 nan 8.380 nan 0.000 0.486 97 V N 1.479 121.361 119.914 -0.052 0.000 2.530 97 V HA 0.075 4.203 4.120 0.013 0.000 0.282 97 V C 1.129 177.191 176.094 -0.053 0.000 1.048 97 V CA 0.189 62.455 62.300 -0.056 0.000 0.997 97 V CB 1.693 33.473 31.823 -0.071 0.000 0.987 97 V HN 0.144 nan 8.190 nan 0.000 0.477 98 Q N 2.442 122.212 119.800 -0.051 0.000 2.391 98 Q HA 0.291 4.639 4.340 0.013 0.000 0.243 98 Q C 0.476 176.438 176.000 -0.064 0.000 0.874 98 Q CA 0.249 56.020 55.803 -0.055 0.000 0.950 98 Q CB 1.228 29.941 28.738 -0.041 0.000 1.103 98 Q HN 0.826 nan 8.270 nan 0.000 0.544 99 E N 0.058 120.223 120.200 -0.058 0.000 2.352 99 E HA 0.371 4.729 4.350 0.013 0.000 0.280 99 E C -1.778 174.783 176.600 -0.065 0.000 0.930 99 E CA -0.517 55.845 56.400 -0.063 0.000 0.765 99 E CB 2.311 31.983 29.700 -0.047 0.000 1.219 99 E HN -0.130 nan 8.360 nan 0.000 0.434 100 V N 3.434 123.298 119.914 -0.084 0.000 2.443 100 V HA 0.498 4.626 4.120 0.013 0.000 0.293 100 V C -0.486 175.526 176.094 -0.138 0.000 1.021 100 V CA -0.792 61.448 62.300 -0.100 0.000 0.848 100 V CB 1.359 33.118 31.823 -0.106 0.000 0.998 100 V HN 0.575 nan 8.190 nan 0.000 0.424 101 R N 3.475 123.876 120.500 -0.165 0.000 2.310 101 R HA 0.719 5.067 4.340 0.013 0.000 0.324 101 R C -0.035 176.007 176.300 -0.429 0.000 0.955 101 R CA -0.080 55.848 56.100 -0.287 0.000 0.830 101 R CB 1.423 31.568 30.300 -0.258 0.000 1.154 101 R HN 0.853 nan 8.270 nan 0.000 0.458 102 G N 3.328 111.855 108.800 -0.455 0.000 2.379 102 G HA2 0.494 4.462 3.960 0.013 0.000 0.327 102 G HA3 0.494 4.462 3.960 0.013 0.000 0.327 102 G C -1.536 173.046 174.900 -0.530 0.000 1.145 102 G CA -0.280 44.576 45.100 -0.407 0.000 0.905 102 G HN 0.438 nan 8.290 nan 0.000 0.466 103 Y N 0.089 120.334 120.300 -0.091 0.000 2.409 103 Y HA 0.758 5.319 4.550 0.018 0.000 0.343 103 Y C 0.557 176.396 175.900 -0.102 0.000 0.973 103 Y CA -0.923 57.128 58.100 -0.081 0.000 1.064 103 Y CB 2.916 41.325 38.460 -0.085 0.000 1.207 103 Y HN 0.577 nan 8.280 nan 0.000 0.452 104 T N 1.447 116.057 114.554 0.093 0.000 2.942 104 T HA 0.245 4.603 4.350 0.013 0.000 0.327 104 T C 0.410 175.114 174.700 0.007 0.000 1.360 104 T CA -0.834 61.271 62.100 0.009 0.000 1.055 104 T CB 1.065 69.928 68.868 -0.009 0.000 1.261 104 T HN 0.788 nan 8.240 nan 0.000 0.485 105 K N 2.028 122.403 120.400 -0.041 0.000 2.062 105 K HA 0.382 4.710 4.320 0.013 0.000 0.205 105 K C 1.419 178.005 176.600 -0.023 0.000 1.051 105 K CA 0.926 57.179 56.287 -0.056 0.000 0.941 105 K CB -0.776 31.632 32.500 -0.153 0.000 0.719 105 K HN 1.013 nan 8.250 nan 0.000 0.440 106 G N 1.032 109.833 108.800 0.003 0.000 2.575 106 G HA2 -0.011 3.957 3.960 0.013 0.000 0.267 106 G HA3 -0.011 3.957 3.960 0.013 0.000 0.267 106 G C 0.479 175.427 174.900 0.081 0.000 1.264 106 G CA 0.289 45.424 45.100 0.059 0.000 0.935 106 G HN 1.207 nan 8.290 nan 0.000 0.568 107 G N -1.478 107.370 108.800 0.080 0.000 2.796 107 G HA2 0.280 4.248 3.960 0.013 0.000 0.571 107 G HA3 0.280 4.248 3.960 0.013 0.000 0.571 107 G C -1.808 173.164 174.900 0.119 0.000 1.370 107 G CA 0.534 45.684 45.100 0.084 0.000 0.856 107 G HN 1.515 nan 8.290 nan 0.000 0.538 108 P HA 0.339 nan 4.420 nan 0.000 0.265 108 P C 1.142 178.511 177.300 0.115 0.000 1.193 108 P CA 1.861 65.012 63.100 0.084 0.000 0.765 108 P CB 0.535 32.273 31.700 0.063 0.000 0.823 109 G N 1.037 109.854 108.800 0.029 0.000 2.179 109 G HA2 -0.177 3.791 3.960 0.013 0.000 0.260 109 G HA3 -0.177 3.791 3.960 0.013 0.000 0.260 109 G C 0.175 174.888 174.900 -0.312 0.000 0.977 109 G CA -0.078 44.958 45.100 -0.108 0.000 0.641 109 G HN 0.758 nan 8.290 nan 0.000 0.533 110 H N -0.036 119.045 119.070 0.018 0.000 2.865 110 H HA 0.502 5.067 4.556 0.016 0.000 0.372 110 H C -0.648 174.689 175.328 0.015 0.000 1.173 110 H CA -0.755 55.302 56.048 0.016 0.000 1.147 110 H CB 1.632 31.404 29.762 0.018 0.000 1.805 110 H HN 0.216 nan 8.280 nan 0.000 0.553 111 E N 1.594 121.875 120.200 0.134 0.000 2.316 111 E HA 0.113 4.471 4.350 0.013 0.000 0.275 111 E C -0.112 176.533 176.600 0.074 0.000 1.029 111 E CA -0.278 56.168 56.400 0.076 0.000 0.871 111 E CB 0.814 30.546 29.700 0.054 0.000 1.022 111 E HN 0.259 nan 8.360 nan 0.000 0.418 112 E N 3.288 123.525 120.200 0.061 0.000 2.266 112 E HA 0.259 4.617 4.350 0.013 0.000 0.277 112 E C -2.198 174.436 176.600 0.058 0.000 1.018 112 E CA -2.396 54.037 56.400 0.056 0.000 0.840 112 E CB 0.494 30.225 29.700 0.051 0.000 1.082 112 E HN 0.243 nan 8.360 nan 0.000 0.395 113 P HA 0.013 nan 4.420 nan 0.000 0.264 113 P C -0.361 177.001 177.300 0.103 0.000 1.193 113 P CA 0.656 63.800 63.100 0.074 0.000 0.763 113 P CB 0.359 32.088 31.700 0.049 0.000 0.810 114 M N 3.121 122.814 119.600 0.155 0.000 2.264 114 M HA 0.265 4.753 4.480 0.013 0.000 0.352 114 M C -0.005 176.420 176.300 0.207 0.000 1.173 114 M CA -0.570 54.814 55.300 0.140 0.000 1.075 114 M CB 0.738 33.401 32.600 0.104 0.000 1.621 114 M HN 0.115 nan 8.290 nan 0.000 0.457 115 L N 4.956 126.245 121.223 0.111 0.000 2.315 115 L HA 0.341 4.689 4.340 0.013 0.000 0.283 115 L C -0.284 176.550 176.870 -0.060 0.000 1.089 115 L CA -0.094 54.802 54.840 0.093 0.000 0.833 115 L CB 0.109 42.186 42.059 0.031 0.000 1.170 115 L HN 0.612 nan 8.230 nan 0.000 0.442 116 M N 2.802 122.309 119.600 -0.156 0.000 2.690 116 M HA 0.331 4.819 4.480 0.013 0.000 0.302 116 M C -0.337 175.687 176.300 -0.461 0.000 1.234 116 M CA -0.425 54.626 55.300 -0.417 0.000 0.853 116 M CB 2.003 34.107 32.600 -0.826 0.000 1.748 116 M HN 0.448 nan 8.290 nan 0.000 0.469 117 Q N 0.524 120.035 119.800 -0.481 0.000 2.233 117 Q HA 0.236 4.584 4.340 0.013 0.000 0.340 117 Q C -0.099 175.836 176.000 -0.108 0.000 0.899 117 Q CA -0.367 55.048 55.803 -0.647 0.000 1.139 117 Q CB 0.658 28.948 28.738 -0.747 0.000 1.273 117 Q HN 0.800 nan 8.270 nan 0.000 0.431 118 S N -0.606 115.070 115.700 -0.040 0.000 2.580 118 S HA 0.047 4.524 4.470 0.013 0.000 0.266 118 S C -0.109 174.692 174.600 0.335 0.000 1.354 118 S CA -0.659 57.611 58.200 0.117 0.000 1.008 118 S CB 0.483 63.716 63.200 0.055 0.000 0.898 118 S HN 0.379 nan 8.310 nan 0.000 0.555 119 Y N 1.455 121.868 120.300 0.188 0.000 2.632 119 Y HA 0.372 4.930 4.550 0.013 0.000 0.329 119 Y C 1.431 177.428 175.900 0.162 0.000 1.174 119 Y CA 1.010 59.212 58.100 0.170 0.000 1.469 119 Y CB -0.424 38.090 38.460 0.089 0.000 1.242 119 Y HN 1.262 nan 8.280 nan 0.000 0.540 120 G N 6.000 114.449 108.800 -0.585 0.000 2.143 120 G HA2 -0.325 3.643 3.960 0.013 0.000 0.249 120 G HA3 -0.325 3.643 3.960 0.013 0.000 0.249 120 G C 0.967 175.768 174.900 -0.166 0.000 0.981 120 G CA 0.380 45.181 45.100 -0.498 0.000 0.665 120 G HN 1.060 nan 8.290 nan 0.000 0.528 121 W N 1.934 123.228 121.300 -0.009 0.000 2.331 121 W HA -0.239 4.428 4.660 0.012 0.000 0.291 121 W C 1.595 178.153 176.519 0.065 0.000 1.214 121 W CA 1.458 58.892 57.345 0.149 0.000 1.228 121 W CB -1.222 28.328 29.460 0.151 0.000 1.135 121 W HN 0.525 nan 8.180 nan 0.000 0.537 122 N N 3.085 121.316 118.700 -0.782 0.000 2.453 122 N HA -0.202 4.546 4.740 0.013 0.000 0.183 122 N C 1.543 176.857 175.510 -0.327 0.000 1.041 122 N CA 1.899 54.482 53.050 -0.779 0.000 0.900 122 N CB -1.206 36.629 38.487 -1.086 0.000 0.961 122 N HN 0.616 nan 8.380 nan 0.000 0.443 123 I N -2.570 117.856 120.570 -0.240 0.000 3.883 123 I HA 0.261 4.439 4.170 0.013 0.000 0.326 123 I C -0.328 175.727 176.117 -0.103 0.000 1.283 123 I CA -0.402 60.804 61.300 -0.156 0.000 1.161 123 I CB 0.239 38.145 38.000 -0.157 0.000 1.012 123 I HN -0.264 nan 8.210 nan 0.000 0.421 124 V N 1.675 121.546 119.914 -0.071 0.000 2.465 124 V HA 0.351 4.479 4.120 0.013 0.000 0.279 124 V C 0.080 176.127 176.094 -0.077 0.000 1.045 124 V CA -0.004 62.232 62.300 -0.107 0.000 0.938 124 V CB 1.124 32.822 31.823 -0.208 0.000 0.986 124 V HN 0.330 nan 8.190 nan 0.000 0.467 125 T N 6.626 121.113 114.554 -0.111 0.000 2.930 125 T HA 0.534 4.892 4.350 0.013 0.000 0.313 125 T C -0.370 174.247 174.700 -0.138 0.000 1.019 125 T CA -0.306 61.744 62.100 -0.083 0.000 1.004 125 T CB 0.762 69.594 68.868 -0.059 0.000 0.987 125 T HN 0.476 nan 8.240 nan 0.000 0.456 126 M N 3.251 122.788 119.600 -0.105 0.000 2.268 126 M HA 0.462 4.950 4.480 0.013 0.000 0.344 126 M C -0.139 176.140 176.300 -0.034 0.000 1.106 126 M CA -0.678 54.554 55.300 -0.114 0.000 1.010 126 M CB 1.789 34.329 32.600 -0.099 0.000 1.649 126 M HN 0.186 nan 8.290 nan 0.000 0.443 127 K N 1.845 122.242 120.400 -0.004 0.000 2.358 127 K HA 0.462 4.790 4.320 0.013 0.000 0.260 127 K C -0.700 175.968 176.600 0.113 0.000 0.956 127 K CA -0.397 55.950 56.287 0.099 0.000 0.834 127 K CB 2.351 34.982 32.500 0.218 0.000 1.102 127 K HN 0.579 nan 8.250 nan 0.000 0.431 128 S N 0.161 115.908 115.700 0.078 0.000 2.681 128 S HA 0.503 4.981 4.470 0.013 0.000 0.270 128 S C 0.953 175.591 174.600 0.063 0.000 1.209 128 S CA 0.801 59.038 58.200 0.063 0.000 0.988 128 S CB 0.748 63.978 63.200 0.050 0.000 1.006 128 S HN 0.912 nan 8.310 nan 0.000 0.558 129 G N -0.006 108.820 108.800 0.044 0.000 2.153 129 G HA2 -0.187 3.781 3.960 0.013 0.000 0.252 129 G HA3 -0.187 3.781 3.960 0.013 0.000 0.252 129 G C -0.220 174.700 174.900 0.034 0.000 0.994 129 G CA 0.262 45.383 45.100 0.035 0.000 0.698 129 G HN 0.871 nan 8.290 nan 0.000 0.521 130 V N 0.880 120.816 119.914 0.038 0.000 2.378 130 V HA 0.469 4.597 4.120 0.013 0.000 0.288 130 V C -0.272 175.824 176.094 0.003 0.000 1.016 130 V CA -0.942 61.372 62.300 0.022 0.000 0.840 130 V CB 1.874 33.715 31.823 0.029 0.000 0.994 130 V HN 0.319 nan 8.190 nan 0.000 0.431 131 D N 4.071 124.494 120.400 0.037 0.000 2.380 131 D HA 0.148 4.795 4.640 0.013 0.000 0.230 131 D C 1.162 177.455 176.300 -0.011 0.000 1.154 131 D CA -0.271 53.761 54.000 0.054 0.000 0.859 131 D CB 1.896 42.845 40.800 0.248 0.000 1.045 131 D HN 0.396 nan 8.370 nan 0.000 0.495 132 V N 2.512 122.300 119.914 -0.210 0.000 2.568 132 V HA -0.199 3.929 4.120 0.013 0.000 0.253 132 V C 1.874 177.831 176.094 -0.228 0.000 1.072 132 V CA 1.055 63.203 62.300 -0.254 0.000 1.084 132 V CB -1.198 30.395 31.823 -0.384 0.000 0.676 132 V HN 0.334 nan 8.190 nan 0.000 0.469 133 F N 0.049 119.920 119.950 -0.132 0.000 2.408 133 F HA 0.037 4.558 4.527 -0.009 0.000 0.300 133 F C 1.762 177.284 175.800 -0.463 0.000 1.090 133 F CA 1.069 58.873 58.000 -0.326 0.000 1.427 133 F CB -0.819 37.865 39.000 -0.527 0.000 1.070 133 F HN 0.256 nan 8.300 nan 0.000 0.549 134 Y N -1.013 119.381 120.300 0.157 0.000 2.612 134 Y HA 0.272 4.832 4.550 0.018 0.000 0.250 134 Y C 0.616 176.537 175.900 0.036 0.000 1.175 134 Y CA -1.015 57.138 58.100 0.089 0.000 1.205 134 Y CB -0.015 38.484 38.460 0.066 0.000 1.201 134 Y HN -0.319 nan 8.280 nan 0.000 0.532 135 K N 2.567 123.045 120.400 0.130 0.000 2.262 135 K HA 0.352 4.680 4.320 0.013 0.000 0.282 135 K C -2.925 173.708 176.600 0.056 0.000 1.066 135 K CA -2.447 53.879 56.287 0.065 0.000 0.901 135 K CB 0.508 33.018 32.500 0.017 0.000 1.089 135 K HN -0.116 nan 8.250 nan 0.000 0.476 136 P HA 0.009 nan 4.420 nan 0.000 0.267 136 P C -0.833 176.212 177.300 -0.425 0.000 1.205 136 P CA -0.186 62.817 63.100 -0.163 0.000 0.765 136 P CB 0.687 32.315 31.700 -0.119 0.000 0.828 137 S N 2.172 117.415 115.700 -0.763 0.000 2.566 137 S HA 0.099 4.577 4.470 0.013 0.000 0.280 137 S C -0.035 173.983 174.600 -0.970 0.000 1.343 137 S CA -0.173 57.050 58.200 -1.628 0.000 1.036 137 S CB 0.280 62.699 63.200 -1.300 0.000 0.866 137 S HN 0.450 nan 8.310 nan 0.000 0.526 138 E N 0.724 120.322 120.200 -1.003 0.000 2.369 138 E HA 0.475 4.833 4.350 0.013 0.000 0.270 138 E C -0.614 175.934 176.600 -0.086 0.000 0.909 138 E CA -0.935 55.299 56.400 -0.276 0.000 0.775 138 E CB 1.544 31.262 29.700 0.029 0.000 1.270 138 E HN 0.621 nan 8.360 nan 0.000 0.445 139 I N 2.205 122.769 120.570 -0.011 0.000 2.710 139 I HA -0.003 4.174 4.170 0.013 0.000 0.286 139 I C 0.379 176.564 176.117 0.113 0.000 1.181 139 I CA 0.738 62.062 61.300 0.041 0.000 1.430 139 I CB 0.123 38.138 38.000 0.025 0.000 1.367 139 I HN 0.515 nan 8.210 nan 0.000 0.577 140 S N 3.573 119.348 115.700 0.123 0.000 2.638 140 S HA 0.395 4.873 4.470 0.013 0.000 0.274 140 S C -0.254 174.393 174.600 0.079 0.000 1.157 140 S CA -0.873 57.397 58.200 0.117 0.000 0.826 140 S CB 2.322 65.622 63.200 0.166 0.000 1.139 140 S HN 0.583 nan 8.310 nan 0.000 0.474 141 D N 0.688 121.121 120.400 0.055 0.000 2.380 141 D HA 0.191 4.838 4.640 0.013 0.000 0.212 141 D C -0.182 176.137 176.300 0.033 0.000 1.021 141 D CA 0.898 54.920 54.000 0.037 0.000 0.884 141 D CB 0.563 41.373 40.800 0.017 0.000 1.001 141 D HN 0.622 nan 8.370 nan 0.000 0.506 142 T N 1.216 115.789 114.554 0.030 0.000 2.881 142 T HA 0.478 4.836 4.350 0.013 0.000 0.290 142 T C -0.854 173.869 174.700 0.039 0.000 1.000 142 T CA -0.551 61.561 62.100 0.020 0.000 0.978 142 T CB 2.454 71.312 68.868 -0.017 0.000 0.997 142 T HN -0.138 nan 8.240 nan 0.000 0.443 143 L N 4.397 125.652 121.223 0.055 0.000 2.319 143 L HA 0.669 5.017 4.340 0.013 0.000 0.281 143 L C -1.492 175.412 176.870 0.058 0.000 1.005 143 L CA -0.549 54.313 54.840 0.037 0.000 0.828 143 L CB 0.707 42.781 42.059 0.025 0.000 1.227 143 L HN 0.595 nan 8.230 nan 0.000 0.415 144 L N 4.754 126.016 121.223 0.066 0.000 2.334 144 L HA 0.693 5.041 4.340 0.013 0.000 0.276 144 L C -0.856 176.121 176.870 0.178 0.000 1.014 144 L CA -0.709 54.264 54.840 0.221 0.000 0.815 144 L CB 1.970 44.243 42.059 0.357 0.000 1.268 144 L HN 0.669 nan 8.230 nan 0.000 0.428 145 C N 1.527 121.002 119.300 0.291 0.000 2.607 145 C HA 0.391 4.859 4.460 0.013 0.000 0.350 145 C C -0.469 174.577 174.990 0.093 0.000 1.101 145 C CA -0.436 58.630 59.018 0.079 0.000 1.282 145 C CB 1.163 28.897 27.740 -0.011 0.000 1.825 145 C HN 0.898 nan 8.230 nan 0.000 0.460 146 D N 4.174 124.472 120.400 -0.169 0.000 2.788 146 D HA 0.405 5.053 4.640 0.013 0.000 0.289 146 D C -0.019 176.173 176.300 -0.179 0.000 1.340 146 D CA 0.113 53.938 54.000 -0.291 0.000 0.831 146 D CB 0.041 40.275 40.800 -0.943 0.000 1.103 146 D HN 0.635 nan 8.370 nan 0.000 0.476 147 I N 0.060 120.568 120.570 -0.105 0.000 2.428 147 I HA 0.641 4.818 4.170 0.013 0.000 0.296 147 I C 0.580 176.690 176.117 -0.012 0.000 0.985 147 I CA -0.515 60.744 61.300 -0.068 0.000 1.260 147 I CB 2.051 39.991 38.000 -0.100 0.000 1.389 147 I HN 0.104 nan 8.210 nan 0.000 0.484 148 G N 4.348 113.159 108.800 0.017 0.000 1.787 148 G HA2 0.164 4.131 3.960 0.013 0.000 0.235 148 G HA3 0.164 4.131 3.960 0.013 0.000 0.235 148 G C -1.440 173.490 174.900 0.050 0.000 1.736 148 G CA -0.755 44.367 45.100 0.036 0.000 0.927 148 G HN 0.490 nan 8.290 nan 0.000 0.646 149 E N 1.163 121.404 120.200 0.068 0.000 2.197 149 E HA 0.619 4.977 4.350 0.013 0.000 0.281 149 E C 0.962 177.601 176.600 0.065 0.000 0.995 149 E CA -0.154 56.290 56.400 0.073 0.000 0.808 149 E CB 1.197 30.952 29.700 0.091 0.000 1.093 149 E HN 0.697 nan 8.360 nan 0.000 0.394 150 S N 2.497 118.238 115.700 0.069 0.000 2.614 150 S HA 0.556 5.033 4.470 0.013 0.000 0.265 150 S C -0.018 174.616 174.600 0.057 0.000 1.303 150 S CA -0.640 57.606 58.200 0.078 0.000 1.000 150 S CB 1.323 64.584 63.200 0.101 0.000 0.935 150 S HN 0.316 nan 8.310 nan 0.000 0.551 151 S N 0.754 116.490 115.700 0.059 0.000 2.533 151 S HA 0.536 5.014 4.470 0.013 0.000 0.271 151 S C -2.371 172.250 174.600 0.036 0.000 1.143 151 S CA -1.380 56.841 58.200 0.035 0.000 0.891 151 S CB 1.604 64.819 63.200 0.025 0.000 1.105 151 S HN 0.568 nan 8.310 nan 0.000 0.468 152 P HA -0.030 nan 4.420 nan 0.000 0.219 152 P C 0.514 177.820 177.300 0.011 0.000 1.146 152 P CA 0.668 63.762 63.100 -0.010 0.000 0.808 152 P CB -0.078 31.599 31.700 -0.038 0.000 0.779 153 S N -0.805 114.905 115.700 0.016 0.000 2.474 153 S HA 0.455 4.933 4.470 0.013 0.000 0.276 153 S C 1.430 176.054 174.600 0.039 0.000 1.227 153 S CA -0.166 58.047 58.200 0.022 0.000 1.050 153 S CB 0.390 63.594 63.200 0.007 0.000 0.939 153 S HN 0.097 nan 8.310 nan 0.000 0.490 154 A N 4.661 127.520 122.820 0.064 0.000 1.969 154 A HA -0.021 4.307 4.320 0.013 0.000 0.218 154 A C 1.952 179.526 177.584 -0.017 0.000 1.169 154 A CA 1.214 53.287 52.037 0.059 0.000 0.635 154 A CB -0.467 18.628 19.000 0.157 0.000 0.810 154 A HN 0.913 nan 8.150 nan 0.000 0.445 155 E N -0.279 119.918 120.200 -0.005 0.000 2.072 155 E HA -0.138 4.220 4.350 0.013 0.000 0.191 155 E C 1.851 178.433 176.600 -0.031 0.000 0.985 155 E CA 1.184 57.570 56.400 -0.023 0.000 0.801 155 E CB -0.231 29.461 29.700 -0.013 0.000 0.750 155 E HN 0.705 nan 8.360 nan 0.000 0.452 156 I N 1.088 121.647 120.570 -0.018 0.000 2.315 156 I HA -0.234 3.944 4.170 0.013 0.000 0.248 156 I C 2.202 178.304 176.117 -0.025 0.000 1.117 156 I CA 1.092 62.380 61.300 -0.020 0.000 1.404 156 I CB -0.273 37.722 38.000 -0.008 0.000 1.071 156 I HN 0.105 nan 8.210 nan 0.000 0.419 157 E N 0.654 120.841 120.200 -0.022 0.000 2.072 157 E HA -0.265 4.093 4.350 0.013 0.000 0.191 157 E C 2.035 178.591 176.600 -0.074 0.000 0.985 157 E CA 1.062 57.443 56.400 -0.032 0.000 0.801 157 E CB -0.111 29.580 29.700 -0.014 0.000 0.750 157 E HN 0.468 nan 8.360 nan 0.000 0.452 158 E N 0.943 121.081 120.200 -0.102 0.000 2.049 158 E HA -0.312 4.046 4.350 0.013 0.000 0.198 158 E C 2.176 178.726 176.600 -0.084 0.000 1.007 158 E CA 1.465 57.794 56.400 -0.118 0.000 0.809 158 E CB 0.072 29.705 29.700 -0.111 0.000 0.749 158 E HN 0.023 nan 8.360 nan 0.000 0.450 159 Q N 0.569 120.328 119.800 -0.068 0.000 2.084 159 Q HA -0.096 4.252 4.340 0.013 0.000 0.202 159 Q C 2.101 178.057 176.000 -0.074 0.000 0.978 159 Q CA 1.611 57.373 55.803 -0.067 0.000 0.844 159 Q CB -0.064 28.637 28.738 -0.062 0.000 0.898 159 Q HN 0.217 nan 8.270 nan 0.000 0.426 160 R N -1.163 119.301 120.500 -0.061 0.000 2.091 160 R HA -0.109 4.239 4.340 0.013 0.000 0.238 160 R C 2.233 178.521 176.300 -0.020 0.000 1.136 160 R CA 1.790 57.862 56.100 -0.047 0.000 0.959 160 R CB -0.459 29.834 30.300 -0.011 0.000 0.856 160 R HN 0.265 nan 8.270 nan 0.000 0.437 161 T N 1.446 115.982 114.554 -0.030 0.000 2.777 161 T HA -0.067 4.291 4.350 0.013 0.000 0.266 161 T C 1.861 176.554 174.700 -0.012 0.000 1.040 161 T CA 0.983 63.071 62.100 -0.020 0.000 1.141 161 T CB -0.134 68.697 68.868 -0.062 0.000 0.868 161 T HN 0.127 nan 8.240 nan 0.000 0.444 162 L N 0.491 121.691 121.223 -0.038 0.000 2.083 162 L HA -0.077 4.271 4.340 0.013 0.000 0.209 162 L C 2.872 179.732 176.870 -0.016 0.000 1.083 162 L CA 1.273 56.093 54.840 -0.034 0.000 0.752 162 L CB -0.486 41.543 42.059 -0.051 0.000 0.899 162 L HN 0.162 nan 8.230 nan 0.000 0.433 163 R N 0.674 121.148 120.500 -0.042 0.000 2.075 163 R HA -0.135 4.213 4.340 0.013 0.000 0.232 163 R C 2.315 178.675 176.300 0.099 0.000 1.126 163 R CA 1.337 57.390 56.100 -0.077 0.000 0.963 163 R CB -0.163 29.963 30.300 -0.289 0.000 0.858 163 R HN 0.286 nan 8.270 nan 0.000 0.435 164 I N 0.847 121.524 120.570 0.177 0.000 2.226 164 I HA -0.305 3.873 4.170 0.013 0.000 0.245 164 I C 2.148 178.367 176.117 0.170 0.000 1.100 164 I CA 1.160 62.617 61.300 0.263 0.000 1.374 164 I CB -0.167 37.941 38.000 0.181 0.000 1.057 164 I HN 0.231 nan 8.210 nan 0.000 0.413 165 L N 0.156 121.445 121.223 0.111 0.000 2.083 165 L HA -0.215 4.133 4.340 0.013 0.000 0.209 165 L C 2.548 179.489 176.870 0.118 0.000 1.083 165 L CA 1.204 56.106 54.840 0.104 0.000 0.752 165 L CB -0.514 41.565 42.059 0.034 0.000 0.899 165 L HN 0.239 nan 8.230 nan 0.000 0.433 166 E N 0.226 120.486 120.200 0.099 0.000 2.072 166 E HA -0.246 4.112 4.350 0.013 0.000 0.191 166 E C 2.181 178.868 176.600 0.146 0.000 0.985 166 E CA 1.252 57.712 56.400 0.100 0.000 0.801 166 E CB -0.112 29.623 29.700 0.057 0.000 0.750 166 E HN 0.223 nan 8.360 nan 0.000 0.452 167 M N -0.143 119.572 119.600 0.192 0.000 2.200 167 M HA -0.094 4.393 4.480 0.013 0.000 0.265 167 M C 1.827 178.298 176.300 0.284 0.000 1.066 167 M CA 1.105 56.556 55.300 0.251 0.000 1.127 167 M CB -0.135 32.652 32.600 0.313 0.000 1.379 167 M HN 0.123 nan 8.290 nan 0.000 0.420 168 V N 0.020 120.051 119.914 0.196 0.000 2.343 168 V HA -0.228 3.900 4.120 0.013 0.000 0.247 168 V C 2.592 178.765 176.094 0.132 0.000 1.051 168 V CA 1.982 64.370 62.300 0.146 0.000 1.036 168 V CB -0.865 31.025 31.823 0.112 0.000 0.654 168 V HN 0.617 nan 8.190 nan 0.000 0.451 169 S N -0.264 115.528 115.700 0.154 0.000 2.383 169 S HA -0.282 4.196 4.470 0.013 0.000 0.229 169 S C 1.693 176.380 174.600 0.145 0.000 1.030 169 S CA 2.158 60.460 58.200 0.169 0.000 1.002 169 S CB -0.463 62.891 63.200 0.257 0.000 0.829 169 S HN 0.672 nan 8.310 nan 0.000 0.467 170 D N 0.080 120.569 120.400 0.148 0.000 2.103 170 D HA -0.114 4.533 4.640 0.013 0.000 0.190 170 D C 1.444 177.750 176.300 0.010 0.000 0.997 170 D CA 1.611 55.650 54.000 0.065 0.000 0.833 170 D CB -0.345 40.470 40.800 0.026 0.000 0.961 170 D HN 0.611 nan 8.370 nan 0.000 0.447 171 W N 0.006 121.278 121.300 -0.046 0.000 2.388 171 W HA -0.018 4.662 4.660 0.032 0.000 0.294 171 W C 1.998 178.436 176.519 -0.136 0.000 1.212 171 W CA 0.002 57.308 57.345 -0.065 0.000 1.271 171 W CB -0.500 28.926 29.460 -0.057 0.000 1.126 171 W HN 0.018 nan 8.180 nan 0.000 0.535 172 L N 0.468 121.648 121.223 -0.072 0.000 2.141 172 L HA -0.159 4.189 4.340 0.013 0.000 0.209 172 L C 2.580 179.303 176.870 -0.244 0.000 1.094 172 L CA 2.133 56.697 54.840 -0.460 0.000 0.763 172 L CB -1.534 39.748 42.059 -1.294 0.000 0.908 172 L HN 0.068 nan 8.230 nan 0.000 0.437 173 S N -1.273 114.438 115.700 0.018 0.000 2.555 173 S HA -0.076 4.402 4.470 0.013 0.000 0.230 173 S C 1.601 176.264 174.600 0.104 0.000 0.978 173 S CA 0.211 58.537 58.200 0.211 0.000 0.934 173 S CB -0.254 63.069 63.200 0.205 0.000 0.766 173 S HN 0.315 nan 8.310 nan 0.000 0.533 174 R N 0.773 121.298 120.500 0.042 0.000 2.356 174 R HA 0.325 4.673 4.340 0.013 0.000 0.234 174 R C 1.538 177.868 176.300 0.051 0.000 0.929 174 R CA 0.474 56.589 56.100 0.024 0.000 1.084 174 R CB -0.733 29.553 30.300 -0.023 0.000 1.105 174 R HN 0.629 nan 8.270 nan 0.000 0.515 175 G N 1.261 110.106 108.800 0.075 0.000 2.179 175 G HA2 -0.180 3.788 3.960 0.013 0.000 0.220 175 G HA3 -0.180 3.788 3.960 0.013 0.000 0.220 175 G C -1.969 172.982 174.900 0.085 0.000 0.990 175 G CA -0.499 44.654 45.100 0.088 0.000 0.646 175 G HN 0.265 nan 8.290 nan 0.000 0.517 176 P HA 0.295 nan 4.420 nan 0.000 0.267 176 P C 0.350 177.724 177.300 0.123 0.000 1.209 176 P CA 0.285 63.433 63.100 0.080 0.000 0.763 176 P CB 1.134 32.880 31.700 0.077 0.000 0.816 177 K N 1.039 121.501 120.400 0.105 0.000 2.379 177 K HA 0.072 4.400 4.320 0.013 0.000 0.194 177 K C 0.544 177.161 176.600 0.029 0.000 1.031 177 K CA 0.447 56.801 56.287 0.112 0.000 1.037 177 K CB 0.418 32.958 32.500 0.067 0.000 0.824 177 K HN 0.480 nan 8.250 nan 0.000 0.516 178 E N 0.946 121.147 120.200 0.000 0.000 2.151 178 E HA 0.263 4.620 4.350 0.013 0.000 0.275 178 E C -0.780 175.790 176.600 -0.050 0.000 0.936 178 E CA -0.506 55.819 56.400 -0.125 0.000 0.777 178 E CB 1.203 30.845 29.700 -0.098 0.000 1.108 178 E HN -0.022 nan 8.360 nan 0.000 0.401 179 F N -0.477 119.377 119.950 -0.161 0.000 2.654 179 F HA 0.622 5.165 4.527 0.026 0.000 0.308 179 F C -1.091 174.597 175.800 -0.188 0.000 1.108 179 F CA -1.370 56.506 58.000 -0.206 0.000 0.957 179 F CB 1.225 40.017 39.000 -0.346 0.000 1.309 179 F HN 0.338 nan 8.300 nan 0.000 0.446 180 C N 4.986 124.377 119.300 0.153 0.000 2.789 180 C HA 0.795 5.263 4.460 0.013 0.000 0.367 180 C C -1.782 173.431 174.990 0.372 0.000 1.062 180 C CA -0.387 58.735 59.018 0.174 0.000 1.297 180 C CB -0.155 27.569 27.740 -0.028 0.000 1.794 180 C HN 0.724 nan 8.230 nan 0.000 0.474 181 I N 5.209 126.043 120.570 0.440 0.000 2.447 181 I HA 0.365 4.543 4.170 0.013 0.000 0.287 181 I C 0.063 176.387 176.117 0.346 0.000 1.023 181 I CA -0.399 61.136 61.300 0.391 0.000 1.083 181 I CB 1.663 39.848 38.000 0.310 0.000 1.245 181 I HN 0.704 nan 8.210 nan 0.000 0.434 182 K N 6.319 126.839 120.400 0.202 0.000 2.412 182 K HA 0.242 4.570 4.320 0.013 0.000 0.284 182 K C -0.573 175.954 176.600 -0.122 0.000 1.046 182 K CA -0.273 55.852 56.287 -0.271 0.000 0.999 182 K CB 0.586 32.955 32.500 -0.220 0.000 0.941 182 K HN 0.370 nan 8.250 nan 0.000 0.474 183 I N 7.547 128.015 120.570 -0.171 0.000 2.307 183 I HA -0.027 4.151 4.170 0.013 0.000 0.287 183 I C 1.100 177.160 176.117 -0.094 0.000 1.054 183 I CA -0.372 60.885 61.300 -0.072 0.000 1.218 183 I CB 0.350 38.335 38.000 -0.025 0.000 1.398 183 I HN 0.758 nan 8.210 nan 0.000 0.475 184 L N 6.586 127.771 121.223 -0.063 0.000 1.990 184 L HA -0.145 4.203 4.340 0.013 0.000 0.213 184 L C 1.092 177.952 176.870 -0.017 0.000 1.072 184 L CA 2.075 56.898 54.840 -0.029 0.000 0.755 184 L CB -0.021 42.033 42.059 -0.007 0.000 0.889 184 L HN 0.729 nan 8.230 nan 0.000 0.432 185 C N 1.419 120.658 119.300 -0.101 0.000 3.188 185 C HA 0.495 4.963 4.460 0.013 0.000 0.230 185 C C -1.553 173.221 174.990 -0.361 0.000 1.239 185 C CA -1.188 57.665 59.018 -0.276 0.000 1.494 185 C CB -0.003 27.533 27.740 -0.341 0.000 1.798 185 C HN 0.443 nan 8.230 nan 0.000 0.458 186 P HA -0.002 nan 4.420 nan 0.000 0.245 186 P C 0.447 177.655 177.300 -0.154 0.000 1.212 186 P CA 0.839 63.855 63.100 -0.140 0.000 0.774 186 P CB -0.315 31.380 31.700 -0.009 0.000 0.999 187 Y N -3.487 116.678 120.300 -0.226 0.000 2.457 187 Y HA 0.416 4.976 4.550 0.017 0.000 0.263 187 Y C 0.907 176.740 175.900 -0.112 0.000 1.164 187 Y CA -0.796 57.174 58.100 -0.217 0.000 1.274 187 Y CB -0.605 37.619 38.460 -0.393 0.000 1.097 187 Y HN -0.275 nan 8.280 nan 0.000 0.523 188 M N 2.451 121.855 119.600 -0.326 0.000 2.180 188 M HA 0.235 4.723 4.480 0.013 0.000 0.358 188 M C -1.703 174.536 176.300 -0.101 0.000 1.233 188 M CA -2.680 52.511 55.300 -0.182 0.000 1.114 188 M CB 0.993 33.442 32.600 -0.251 0.000 1.594 188 M HN -0.056 nan 8.290 nan 0.000 0.467 189 P HA -0.181 nan 4.420 nan 0.000 0.216 189 P C 1.001 178.269 177.300 -0.054 0.000 1.154 189 P CA 1.717 64.794 63.100 -0.037 0.000 0.865 189 P CB 0.182 31.871 31.700 -0.018 0.000 0.789 190 K N -0.794 119.569 120.400 -0.061 0.000 2.097 190 K HA -0.078 4.250 4.320 0.013 0.000 0.206 190 K C 1.906 178.458 176.600 -0.080 0.000 1.049 190 K CA 1.148 57.397 56.287 -0.063 0.000 0.933 190 K CB -0.664 31.800 32.500 -0.059 0.000 0.717 190 K HN 0.016 nan 8.250 nan 0.000 0.442 191 V N 1.471 121.324 119.914 -0.101 0.000 2.358 191 V HA -0.224 3.904 4.120 0.013 0.000 0.246 191 V C 2.112 178.134 176.094 -0.120 0.000 1.047 191 V CA 1.474 63.704 62.300 -0.117 0.000 1.035 191 V CB -0.344 31.389 31.823 -0.149 0.000 0.658 191 V HN 0.251 nan 8.190 nan 0.000 0.452 192 I N 0.033 120.541 120.570 -0.105 0.000 2.127 192 I HA -0.285 3.893 4.170 0.013 0.000 0.241 192 I C 2.584 178.641 176.117 -0.100 0.000 1.075 192 I CA 1.841 63.084 61.300 -0.096 0.000 1.334 192 I CB -0.402 37.560 38.000 -0.064 0.000 1.040 192 I HN 0.358 nan 8.210 nan 0.000 0.405 193 E N 0.448 120.599 120.200 -0.080 0.000 2.070 193 E HA -0.330 4.028 4.350 0.013 0.000 0.197 193 E C 2.102 178.649 176.600 -0.089 0.000 1.004 193 E CA 1.608 57.964 56.400 -0.073 0.000 0.805 193 E CB -0.115 29.551 29.700 -0.057 0.000 0.744 193 E HN 0.188 nan 8.360 nan 0.000 0.451 194 K N 1.202 121.544 120.400 -0.097 0.000 2.026 194 K HA -0.110 4.218 4.320 0.013 0.000 0.208 194 K C 1.949 178.447 176.600 -0.170 0.000 1.048 194 K CA 1.105 57.329 56.287 -0.106 0.000 0.929 194 K CB -0.463 31.983 32.500 -0.090 0.000 0.713 194 K HN 0.070 nan 8.250 nan 0.000 0.439 195 L N 0.631 121.719 121.223 -0.225 0.000 2.042 195 L HA -0.218 4.130 4.340 0.013 0.000 0.210 195 L C 2.342 179.021 176.870 -0.319 0.000 1.076 195 L CA 1.756 56.372 54.840 -0.374 0.000 0.749 195 L CB -0.387 41.471 42.059 -0.334 0.000 0.893 195 L HN 0.335 nan 8.230 nan 0.000 0.432 196 E N -0.943 119.143 120.200 -0.189 0.000 2.077 196 E HA -0.227 4.131 4.350 0.013 0.000 0.193 196 E C 2.331 178.870 176.600 -0.101 0.000 0.989 196 E CA 1.387 57.711 56.400 -0.126 0.000 0.800 196 E CB -0.092 29.553 29.700 -0.091 0.000 0.746 196 E HN 0.328 nan 8.360 nan 0.000 0.452 197 S N 0.672 116.310 115.700 -0.103 0.000 2.356 197 S HA -0.129 4.349 4.470 0.013 0.000 0.223 197 S C 2.009 176.562 174.600 -0.078 0.000 1.032 197 S CA 0.868 59.020 58.200 -0.080 0.000 1.005 197 S CB -0.164 62.995 63.200 -0.069 0.000 0.867 197 S HN 0.167 nan 8.310 nan 0.000 0.449 198 L N 0.993 122.148 121.223 -0.114 0.000 2.131 198 L HA -0.084 4.264 4.340 0.013 0.000 0.210 198 L C 2.901 179.840 176.870 0.115 0.000 1.092 198 L CA 1.409 56.231 54.840 -0.030 0.000 0.759 198 L CB -0.415 41.461 42.059 -0.305 0.000 0.903 198 L HN 0.465 nan 8.230 nan 0.000 0.435 199 Q N -0.060 119.734 119.800 -0.011 0.000 2.123 199 Q HA -0.185 4.163 4.340 0.013 0.000 0.199 199 Q C 2.359 178.449 176.000 0.150 0.000 0.966 199 Q CA 1.165 57.069 55.803 0.168 0.000 0.845 199 Q CB 0.160 28.931 28.738 0.055 0.000 0.907 199 Q HN 0.404 nan 8.270 nan 0.000 0.439 200 R N -0.168 120.358 120.500 0.043 0.000 2.083 200 R HA -0.140 4.208 4.340 0.013 0.000 0.237 200 R C 2.475 178.768 176.300 -0.013 0.000 1.137 200 R CA 1.676 57.785 56.100 0.015 0.000 0.951 200 R CB -0.188 30.098 30.300 -0.023 0.000 0.851 200 R HN 0.133 nan 8.270 nan 0.000 0.434 201 R N -0.618 119.824 120.500 -0.097 0.000 2.062 201 R HA -0.050 4.298 4.340 0.013 0.000 0.226 201 R C 1.173 177.294 176.300 -0.299 0.000 1.125 201 R CA 1.333 57.246 56.100 -0.311 0.000 0.966 201 R CB 0.132 30.061 30.300 -0.617 0.000 0.861 201 R HN 0.143 nan 8.270 nan 0.000 0.433 202 F N -0.599 119.483 119.950 0.220 0.000 2.720 202 F HA 0.372 4.896 4.527 -0.006 0.000 0.301 202 F C 1.242 177.276 175.800 0.391 0.000 1.103 202 F CA 0.566 58.725 58.000 0.264 0.000 1.291 202 F CB 0.667 39.785 39.000 0.197 0.000 1.086 202 F HN 0.331 nan 8.300 nan 0.000 0.592 203 G N 0.201 109.329 108.800 0.547 0.000 2.527 203 G HA2 0.312 4.280 3.960 0.013 0.000 0.227 203 G HA3 0.312 4.280 3.960 0.013 0.000 0.227 203 G C 0.346 175.675 174.900 0.714 0.000 1.291 203 G CA -0.388 45.001 45.100 0.482 0.000 0.904 203 G HN 1.252 nan 8.290 nan 0.000 0.577 204 G N -2.074 107.024 108.800 0.496 0.000 2.725 204 G HA2 0.562 4.530 3.960 0.013 0.000 0.220 204 G HA3 0.562 4.530 3.960 0.013 0.000 0.220 204 G C 0.904 176.105 174.900 0.502 0.000 1.357 204 G CA 0.736 46.120 45.100 0.474 0.000 0.866 204 G HN 2.945 nan 8.290 nan 0.000 0.548 205 G N -2.057 107.045 108.800 0.504 0.000 2.660 205 G HA2 0.697 4.665 3.960 0.013 0.000 0.290 205 G HA3 0.697 4.665 3.960 0.013 0.000 0.290 205 G C -1.720 173.409 174.900 0.382 0.000 1.432 205 G CA -0.569 44.752 45.100 0.368 0.000 0.807 205 G HN 1.122 nan 8.290 nan 0.000 0.485 206 L N 0.829 122.187 121.223 0.226 0.000 2.275 206 L HA 0.682 5.030 4.340 0.013 0.000 0.288 206 L C 0.362 177.272 176.870 0.067 0.000 1.046 206 L CA -0.687 54.258 54.840 0.174 0.000 0.805 206 L CB 1.575 43.700 42.059 0.110 0.000 1.193 206 L HN 0.644 nan 8.230 nan 0.000 0.426 207 V N 2.083 122.015 119.914 0.030 0.000 2.735 207 V HA 0.725 4.853 4.120 0.013 0.000 0.310 207 V C -0.509 175.576 176.094 -0.014 0.000 1.061 207 V CA -1.056 61.194 62.300 -0.082 0.000 0.913 207 V CB 1.889 33.469 31.823 -0.405 0.000 1.005 207 V HN 0.737 nan 8.190 nan 0.000 0.428 208 R N 3.915 124.374 120.500 -0.067 0.000 2.234 208 R HA 0.603 4.951 4.340 0.013 0.000 0.324 208 R C -0.969 175.155 176.300 -0.294 0.000 1.054 208 R CA -0.235 55.792 56.100 -0.121 0.000 0.912 208 R CB 0.799 31.008 30.300 -0.152 0.000 1.030 208 R HN 0.780 nan 8.270 nan 0.000 0.455 209 V N 8.978 128.706 119.914 -0.310 0.000 2.432 209 V HA 0.229 4.357 4.120 0.013 0.000 0.271 209 V C -1.295 174.430 176.094 -0.614 0.000 1.046 209 V CA -1.332 60.554 62.300 -0.691 0.000 0.945 209 V CB 1.570 33.162 31.823 -0.385 0.000 0.992 209 V HN 0.877 nan 8.190 nan 0.000 0.471 210 P HA -0.041 nan 4.420 nan 0.000 0.230 210 P C 1.329 178.430 177.300 -0.332 0.000 1.158 210 P CA 0.710 63.534 63.100 -0.461 0.000 0.769 210 P CB 0.396 31.873 31.700 -0.371 0.000 0.807 211 L N -0.790 120.216 121.223 -0.361 0.000 2.376 211 L HA -0.004 4.344 4.340 0.013 0.000 0.219 211 L C 1.197 177.980 176.870 -0.145 0.000 1.133 211 L CA 0.534 55.251 54.840 -0.206 0.000 0.816 211 L CB -0.761 41.204 42.059 -0.156 0.000 0.933 211 L HN -0.160 nan 8.230 nan 0.000 0.449 212 S N 0.161 115.773 115.700 -0.147 0.000 2.549 212 S HA 0.146 4.624 4.470 0.013 0.000 0.286 212 S C 0.398 174.925 174.600 -0.121 0.000 1.314 212 S CA -0.413 57.736 58.200 -0.086 0.000 1.062 212 S CB 0.468 63.630 63.200 -0.064 0.000 0.865 212 S HN 0.106 nan 8.310 nan 0.000 0.498 213 R N 2.441 122.886 120.500 -0.092 0.000 2.582 213 R HA 0.220 4.568 4.340 0.013 0.000 0.271 213 R C 1.178 177.385 176.300 -0.154 0.000 1.078 213 R CA -0.336 55.681 56.100 -0.138 0.000 1.127 213 R CB 0.040 30.274 30.300 -0.109 0.000 1.038 213 R HN 0.490 nan 8.270 nan 0.000 0.500 214 N N 0.061 118.591 118.700 -0.284 0.000 2.573 214 N HA -0.114 4.634 4.740 0.013 0.000 0.187 214 N C 0.595 176.134 175.510 0.048 0.000 1.107 214 N CA 1.058 53.928 53.050 -0.300 0.000 0.918 214 N CB -0.045 37.916 38.487 -0.876 0.000 0.966 214 N HN 0.583 nan 8.380 nan 0.000 0.448 215 S N -0.143 115.544 115.700 -0.022 0.000 2.607 215 S HA -0.014 4.464 4.470 0.013 0.000 0.224 215 S C 0.462 175.337 174.600 0.458 0.000 0.969 215 S CA -0.314 57.995 58.200 0.181 0.000 0.927 215 S CB -0.426 62.733 63.200 -0.068 0.000 0.772 215 S HN 0.471 nan 8.310 nan 0.000 0.533 216 N N -0.707 118.238 118.700 0.409 0.000 2.525 216 N HA 0.279 5.026 4.740 0.013 0.000 0.270 216 N C -0.609 174.954 175.510 0.088 0.000 1.321 216 N CA -0.948 52.351 53.050 0.415 0.000 0.797 216 N CB 0.429 39.054 38.487 0.230 0.000 1.529 216 N HN 0.020 nan 8.380 nan 0.000 0.491 217 H N -0.576 118.451 119.070 -0.072 0.000 2.581 217 H HA 0.147 4.711 4.556 0.013 0.000 0.275 217 H C -0.594 174.672 175.328 -0.104 0.000 1.126 217 H CA -0.291 55.569 56.048 -0.314 0.000 1.097 217 H CB 0.346 29.870 29.762 -0.398 0.000 1.626 217 H HN 0.801 nan 8.280 nan 0.000 0.565 218 E N 1.309 121.540 120.200 0.052 0.000 2.529 218 E HA 0.083 4.441 4.350 0.013 0.000 0.259 218 E C -0.666 175.892 176.600 -0.070 0.000 0.966 218 E CA 0.288 56.672 56.400 -0.027 0.000 0.937 218 E CB 0.899 30.557 29.700 -0.069 0.000 0.923 218 E HN 0.237 nan 8.360 nan 0.000 0.468 219 M N 2.552 122.084 119.600 -0.113 0.000 2.619 219 M HA 0.344 4.832 4.480 0.013 0.000 0.297 219 M C -1.432 174.743 176.300 -0.209 0.000 1.229 219 M CA -0.942 54.317 55.300 -0.068 0.000 0.860 219 M CB 2.168 34.788 32.600 0.033 0.000 1.741 219 M HN 0.478 nan 8.290 nan 0.000 0.462 220 Y N 0.242 120.609 120.300 0.112 0.000 2.331 220 Y HA 0.261 4.818 4.550 0.013 0.000 0.338 220 Y C -0.727 175.328 175.900 0.258 0.000 0.992 220 Y CA -0.301 57.910 58.100 0.186 0.000 1.121 220 Y CB 0.932 39.488 38.460 0.159 0.000 1.184 220 Y HN 0.594 nan 8.280 nan 0.000 0.469 221 W N 6.970 128.400 121.300 0.216 0.000 2.437 221 W HA 0.500 5.160 4.660 -0.000 0.000 0.312 221 W C -1.137 175.603 176.519 0.367 0.000 1.242 221 W CA -1.295 56.202 57.345 0.253 0.000 1.340 221 W CB 0.069 29.664 29.460 0.225 0.000 1.327 221 W HN 0.258 nan 8.180 nan 0.000 0.476 222 V N 4.092 124.160 119.914 0.256 0.000 2.680 222 V HA 0.473 4.601 4.120 0.013 0.000 0.309 222 V C 0.957 176.837 176.094 -0.358 0.000 1.052 222 V CA -0.253 62.003 62.300 -0.073 0.000 0.908 222 V CB 1.255 33.102 31.823 0.040 0.000 1.001 222 V HN 0.586 nan 8.190 nan 0.000 0.431 223 S N 2.746 117.819 115.700 -1.046 0.000 2.399 223 S HA -0.063 4.415 4.470 0.013 0.000 0.231 223 S C 1.703 176.104 174.600 -0.332 0.000 1.022 223 S CA 1.310 58.844 58.200 -1.110 0.000 0.983 223 S CB -0.606 61.817 63.200 -1.295 0.000 0.803 223 S HN 1.443 nan 8.310 nan 0.000 0.480 224 G N 0.938 109.640 108.800 -0.162 0.000 2.712 224 G HA2 0.494 4.462 3.960 0.013 0.000 0.212 224 G HA3 0.494 4.462 3.960 0.013 0.000 0.212 224 G C 0.373 175.373 174.900 0.167 0.000 1.142 224 G CA 0.236 45.334 45.100 -0.004 0.000 0.789 224 G HN 0.790 nan 8.290 nan 0.000 0.535 225 A N 0.039 123.009 122.820 0.250 0.000 2.264 225 A HA 0.794 5.122 4.320 0.013 0.000 0.304 225 A C 0.357 178.072 177.584 0.220 0.000 1.100 225 A CA 0.291 52.518 52.037 0.317 0.000 0.839 225 A CB 1.091 20.228 19.000 0.229 0.000 1.121 225 A HN 0.941 nan 8.150 nan 0.000 0.496 226 S N -0.964 114.859 115.700 0.204 0.000 2.671 226 S HA 0.921 5.399 4.470 0.013 0.000 0.277 226 S C -0.116 174.571 174.600 0.145 0.000 1.165 226 S CA 0.163 58.465 58.200 0.169 0.000 0.822 226 S CB 1.022 64.303 63.200 0.135 0.000 1.150 226 S HN 2.803 nan 8.310 nan 0.000 0.479 227 G N 1.038 109.907 108.800 0.116 0.000 2.462 227 G HA2 0.024 3.992 3.960 0.013 0.000 0.685 227 G HA3 0.024 3.992 3.960 0.013 0.000 0.685 227 G C -1.163 173.766 174.900 0.049 0.000 1.295 227 G CA -0.591 44.562 45.100 0.089 0.000 0.941 227 G HN 1.002 nan 8.290 nan 0.000 0.554 228 N N 0.230 118.933 118.700 0.005 0.000 2.438 228 N HA 0.185 4.933 4.740 0.013 0.000 0.267 228 N C 1.846 177.306 175.510 -0.083 0.000 1.222 228 N CA 0.081 53.056 53.050 -0.126 0.000 0.930 228 N CB 0.530 38.769 38.487 -0.413 0.000 1.083 228 N HN 0.466 nan 8.380 nan 0.000 0.476 229 I N 3.507 124.034 120.570 -0.072 0.000 2.179 229 I HA -0.277 3.901 4.170 0.013 0.000 0.242 229 I C 2.033 178.138 176.117 -0.020 0.000 1.088 229 I CA 0.787 62.068 61.300 -0.033 0.000 1.357 229 I CB 0.062 38.026 38.000 -0.060 0.000 1.051 229 I HN 0.370 nan 8.210 nan 0.000 0.409 230 V N 0.471 120.345 119.914 -0.066 0.000 2.332 230 V HA -0.342 3.786 4.120 0.013 0.000 0.248 230 V C 2.259 178.422 176.094 0.114 0.000 1.055 230 V CA 2.140 64.439 62.300 -0.001 0.000 1.038 230 V CB -1.031 30.778 31.823 -0.023 0.000 0.651 230 V HN 0.493 nan 8.190 nan 0.000 0.450 231 H N -0.241 118.847 119.070 0.031 0.000 2.326 231 H HA -0.064 4.501 4.556 0.014 0.000 0.301 231 H C 2.366 177.716 175.328 0.037 0.000 1.081 231 H CA 0.995 57.063 56.048 0.033 0.000 1.334 231 H CB -0.112 29.671 29.762 0.034 0.000 1.385 231 H HN 0.473 nan 8.280 nan 0.000 0.504 232 A N 0.813 123.732 122.820 0.165 0.000 1.908 232 A HA -0.157 4.171 4.320 0.013 0.000 0.218 232 A C 2.605 180.243 177.584 0.090 0.000 1.181 232 A CA 1.688 53.789 52.037 0.105 0.000 0.627 232 A CB -0.828 18.222 19.000 0.083 0.000 0.818 232 A HN 0.203 nan 8.150 nan 0.000 0.445 233 V N 0.747 120.723 119.914 0.103 0.000 2.307 233 V HA -0.225 3.903 4.120 0.013 0.000 0.245 233 V C 2.308 178.488 176.094 0.143 0.000 1.045 233 V CA 2.034 64.417 62.300 0.139 0.000 1.024 233 V CB -0.935 30.955 31.823 0.112 0.000 0.651 233 V HN 0.542 nan 8.190 nan 0.000 0.449 234 N N -0.208 118.560 118.700 0.113 0.000 2.120 234 N HA -0.138 4.610 4.740 0.013 0.000 0.188 234 N C 1.833 177.376 175.510 0.056 0.000 1.024 234 N CA 1.526 54.629 53.050 0.089 0.000 0.852 234 N CB -0.346 38.193 38.487 0.087 0.000 1.003 234 N HN 0.400 nan 8.380 nan 0.000 0.424 235 M N 0.303 119.933 119.600 0.050 0.000 2.106 235 M HA -0.167 4.321 4.480 0.013 0.000 0.259 235 M C 1.781 178.066 176.300 -0.024 0.000 1.068 235 M CA 1.426 56.736 55.300 0.017 0.000 1.100 235 M CB -0.325 32.292 32.600 0.028 0.000 1.351 235 M HN 0.112 nan 8.290 nan 0.000 0.404 236 T N -0.157 114.369 114.554 -0.046 0.000 2.777 236 T HA -0.090 4.268 4.350 0.013 0.000 0.266 236 T C 1.854 176.395 174.700 -0.266 0.000 1.040 236 T CA 1.674 63.660 62.100 -0.190 0.000 1.141 236 T CB -0.138 68.567 68.868 -0.272 0.000 0.868 236 T HN 0.388 nan 8.240 nan 0.000 0.444 237 S N 1.305 116.954 115.700 -0.084 0.000 2.359 237 S HA -0.184 4.294 4.470 0.013 0.000 0.224 237 S C 2.150 176.724 174.600 -0.044 0.000 1.035 237 S CA 1.233 59.414 58.200 -0.033 0.000 1.018 237 S CB -0.387 62.873 63.200 0.099 0.000 0.876 237 S HN 0.328 nan 8.310 nan 0.000 0.448 238 Q N 1.066 120.857 119.800 -0.015 0.000 2.050 238 Q HA -0.041 4.307 4.340 0.013 0.000 0.202 238 Q C 2.123 178.121 176.000 -0.003 0.000 0.980 238 Q CA 1.431 57.237 55.803 0.004 0.000 0.840 238 Q CB -0.653 28.088 28.738 0.006 0.000 0.898 238 Q HN 0.376 nan 8.270 nan 0.000 0.424 239 V N 0.325 120.217 119.914 -0.036 0.000 2.295 239 V HA -0.271 3.857 4.120 0.013 0.000 0.246 239 V C 2.263 178.352 176.094 -0.008 0.000 1.049 239 V CA 1.779 64.059 62.300 -0.033 0.000 1.024 239 V CB -0.631 31.151 31.823 -0.068 0.000 0.648 239 V HN 0.372 nan 8.190 nan 0.000 0.447 240 L N -0.797 120.382 121.223 -0.073 0.000 2.083 240 L HA -0.197 4.150 4.340 0.013 0.000 0.209 240 L C 2.366 179.414 176.870 0.296 0.000 1.083 240 L CA 1.664 56.526 54.840 0.036 0.000 0.752 240 L CB -0.559 41.300 42.059 -0.334 0.000 0.899 240 L HN 0.282 nan 8.230 nan 0.000 0.433 241 I N -0.012 120.677 120.570 0.199 0.000 2.202 241 I HA -0.182 3.996 4.170 0.013 0.000 0.242 241 I C 2.621 178.819 176.117 0.136 0.000 1.091 241 I CA 1.420 62.840 61.300 0.199 0.000 1.368 241 I CB -0.764 37.317 38.000 0.135 0.000 1.058 241 I HN 0.246 nan 8.210 nan 0.000 0.410 242 G N 0.559 109.418 108.800 0.098 0.000 2.479 242 G HA2 -0.230 3.738 3.960 0.013 0.000 0.220 242 G HA3 -0.230 3.738 3.960 0.013 0.000 0.220 242 G C 1.723 176.679 174.900 0.094 0.000 1.115 242 G CA 0.417 45.558 45.100 0.068 0.000 0.757 242 G HN 0.345 nan 8.290 nan 0.000 0.560 243 R N -0.801 119.810 120.500 0.185 0.000 2.313 243 R HA 0.283 4.630 4.340 0.013 0.000 0.199 243 R C 0.922 177.459 176.300 0.395 0.000 0.958 243 R CA -0.224 56.044 56.100 0.280 0.000 1.047 243 R CB 0.002 30.496 30.300 0.324 0.000 0.955 243 R HN 0.352 nan 8.270 nan 0.000 0.481 244 M N 0.791 120.523 119.600 0.220 0.000 2.228 244 M HA 0.020 4.508 4.480 0.013 0.000 0.326 244 M C -0.065 176.243 176.300 0.014 0.000 1.122 244 M CA 0.312 55.632 55.300 0.034 0.000 1.161 244 M CB 0.801 33.324 32.600 -0.127 0.000 1.437 244 M HN 0.036 nan 8.290 nan 0.000 0.465 245 D N 0.171 120.595 120.400 0.041 0.000 2.837 245 D HA -0.136 4.512 4.640 0.013 0.000 0.230 245 D C -0.622 175.555 176.300 -0.205 0.000 1.152 245 D CA 0.846 54.833 54.000 -0.022 0.000 0.736 245 D CB -1.054 39.727 40.800 -0.031 0.000 1.084 245 D HN 0.367 nan 8.370 nan 0.000 0.429 246 K N 1.038 121.109 120.400 -0.548 0.000 2.448 246 K HA -0.017 4.311 4.320 0.013 0.000 0.278 246 K C 1.782 177.955 176.600 -0.711 0.000 1.009 246 K CA -0.144 55.668 56.287 -0.792 0.000 0.995 246 K CB 0.967 32.667 32.500 -1.333 0.000 0.917 246 K HN 0.157 nan 8.250 nan 0.000 0.481 247 K N 2.606 122.755 120.400 -0.418 0.000 2.009 247 K HA -0.107 4.221 4.320 0.013 0.000 0.210 247 K C 0.774 177.189 176.600 -0.308 0.000 1.049 247 K CA 1.534 57.656 56.287 -0.274 0.000 0.929 247 K CB 0.003 32.404 32.500 -0.165 0.000 0.714 247 K HN 0.395 nan 8.250 nan 0.000 0.440 248 I N 0.547 120.904 120.570 -0.355 0.000 2.582 248 I HA 0.195 4.373 4.170 0.013 0.000 0.292 248 I C -1.033 174.893 176.117 -0.320 0.000 1.066 248 I CA -0.947 60.208 61.300 -0.241 0.000 1.053 248 I CB 1.534 39.485 38.000 -0.081 0.000 1.241 248 I HN 0.131 nan 8.210 nan 0.000 0.421 249 W N 6.498 127.822 121.300 0.039 0.000 2.387 249 W HA 0.368 5.036 4.660 0.013 0.000 0.310 249 W C 1.196 177.736 176.519 0.035 0.000 1.181 249 W CA -0.582 56.788 57.345 0.041 0.000 1.333 249 W CB 0.669 30.159 29.460 0.050 0.000 1.286 249 W HN 0.418 nan 8.180 nan 0.000 0.455 250 K N 2.809 123.329 120.400 0.200 0.000 2.296 250 K HA 0.189 4.517 4.320 0.013 0.000 0.200 250 K C 1.299 177.986 176.600 0.145 0.000 1.048 250 K CA 0.670 57.038 56.287 0.136 0.000 0.966 250 K CB -0.011 32.536 32.500 0.079 0.000 0.754 250 K HN 0.750 nan 8.250 nan 0.000 0.466 251 G N 1.919 110.823 108.800 0.173 0.000 2.725 251 G HA2 -0.199 3.769 3.960 0.013 0.000 0.220 251 G HA3 -0.199 3.769 3.960 0.013 0.000 0.220 251 G C -2.890 172.030 174.900 0.034 0.000 1.357 251 G CA -0.775 44.390 45.100 0.108 0.000 0.866 251 G HN -0.000 nan 8.290 nan 0.000 0.548 252 P HA 0.346 nan 4.420 nan 0.000 0.278 252 P C -0.854 176.351 177.300 -0.158 0.000 1.258 252 P CA -0.398 62.595 63.100 -0.179 0.000 0.811 252 P CB 1.213 32.678 31.700 -0.391 0.000 1.063 253 K N 2.335 122.645 120.400 -0.151 0.000 2.248 253 K HA 0.228 4.556 4.320 0.013 0.000 0.281 253 K C -0.729 175.797 176.600 -0.123 0.000 1.054 253 K CA -0.559 55.696 56.287 -0.054 0.000 0.903 253 K CB -0.130 32.365 32.500 -0.009 0.000 1.077 253 K HN 0.397 nan 8.250 nan 0.000 0.474 254 Y N 1.653 121.967 120.300 0.023 0.000 2.301 254 Y HA 0.183 4.741 4.550 0.014 0.000 0.328 254 Y C 0.838 176.755 175.900 0.028 0.000 1.242 254 Y CA 0.204 58.318 58.100 0.023 0.000 1.323 254 Y CB 1.048 39.520 38.460 0.020 0.000 1.266 254 Y HN 0.551 nan 8.280 nan 0.000 0.527 255 E N 1.147 121.457 120.200 0.184 0.000 2.383 255 E HA 0.249 4.607 4.350 0.013 0.000 0.275 255 E C -1.484 175.186 176.600 0.116 0.000 0.918 255 E CA -0.788 55.683 56.400 0.119 0.000 0.764 255 E CB 1.446 31.196 29.700 0.083 0.000 1.252 255 E HN 0.653 nan 8.360 nan 0.000 0.449 256 E N 1.589 121.840 120.200 0.084 0.000 2.373 256 E HA 0.022 4.380 4.350 0.013 0.000 0.267 256 E C -0.600 176.035 176.600 0.058 0.000 1.032 256 E CA -0.167 56.274 56.400 0.068 0.000 0.889 256 E CB 0.774 30.502 29.700 0.047 0.000 0.984 256 E HN 0.340 nan 8.360 nan 0.000 0.425 257 D N 1.079 121.514 120.400 0.058 0.000 2.360 257 D HA 0.053 4.700 4.640 0.013 0.000 0.242 257 D C -0.631 175.682 176.300 0.022 0.000 1.184 257 D CA -0.387 53.640 54.000 0.046 0.000 0.930 257 D CB 0.993 41.832 40.800 0.065 0.000 1.161 257 D HN -0.014 nan 8.370 nan 0.000 0.447 258 V N 2.468 122.383 119.914 0.002 0.000 2.715 258 V HA 0.082 4.210 4.120 0.013 0.000 0.299 258 V C 0.556 176.653 176.094 0.005 0.000 1.054 258 V CA -0.413 61.881 62.300 -0.010 0.000 1.077 258 V CB 0.784 32.561 31.823 -0.078 0.000 0.972 258 V HN 0.504 nan 8.190 nan 0.000 0.484 259 N N 3.482 122.188 118.700 0.011 0.000 2.444 259 N HA 0.379 5.127 4.740 0.013 0.000 0.262 259 N C 0.094 175.629 175.510 0.041 0.000 0.974 259 N CA -0.407 52.636 53.050 -0.012 0.000 0.933 259 N CB 1.071 39.537 38.487 -0.036 0.000 1.137 259 N HN 0.616 nan 8.380 nan 0.000 0.498 260 L N 2.557 123.811 121.223 0.051 0.000 2.607 260 L HA 0.372 4.720 4.340 0.013 0.000 0.228 260 L C 1.514 178.452 176.870 0.114 0.000 1.123 260 L CA 0.082 54.996 54.840 0.124 0.000 0.890 260 L CB -0.871 41.277 42.059 0.148 0.000 1.103 260 L HN 0.836 nan 8.230 nan 0.000 0.468 261 G N 1.272 110.099 108.800 0.044 0.000 2.582 261 G HA2 -0.314 3.654 3.960 0.013 0.000 0.288 261 G HA3 -0.314 3.654 3.960 0.013 0.000 0.288 261 G C -0.023 174.936 174.900 0.098 0.000 1.247 261 G CA 0.175 45.304 45.100 0.048 0.000 0.972 261 G HN 0.591 nan 8.290 nan 0.000 0.557 262 S N -2.098 113.702 115.700 0.166 0.000 2.636 262 S HA 0.896 5.374 4.470 0.013 0.000 0.268 262 S C 0.276 175.077 174.600 0.335 0.000 1.159 262 S CA 0.585 58.913 58.200 0.215 0.000 0.815 262 S CB 1.339 64.607 63.200 0.113 0.000 1.130 262 S HN 3.264 nan 8.310 nan 0.000 0.471 263 G N 0.364 109.383 108.800 0.365 0.000 2.570 263 G HA2 0.376 4.344 3.960 0.013 0.000 0.686 263 G HA3 0.376 4.344 3.960 0.013 0.000 0.686 263 G C -0.283 174.753 174.900 0.227 0.000 1.257 263 G CA -0.097 45.212 45.100 0.348 0.000 0.846 263 G HN 2.045 nan 8.290 nan 0.000 0.627 264 T N -1.787 112.790 114.554 0.038 0.000 2.847 264 T HA 0.807 5.164 4.350 0.013 0.000 0.279 264 T C 0.473 174.978 174.700 -0.325 0.000 0.984 264 T CA 0.163 62.055 62.100 -0.346 0.000 0.988 264 T CB 1.595 70.240 68.868 -0.370 0.000 1.040 264 T HN 1.464 nan 8.240 nan 0.000 0.528 265 R N -0.185 120.056 120.500 -0.433 0.000 2.795 265 R HA 0.721 5.068 4.340 0.013 0.000 0.275 265 R C -0.667 175.513 176.300 -0.201 0.000 0.981 265 R CA -1.188 54.729 56.100 -0.305 0.000 0.917 265 R CB 1.435 31.453 30.300 -0.469 0.000 1.202 265 R HN 0.793 nan 8.270 nan 0.000 0.469 266 A N 2.182 124.940 122.820 -0.102 0.000 2.548 266 A HA 0.324 4.652 4.320 0.013 0.000 0.247 266 A C 0.362 177.890 177.584 -0.094 0.000 1.067 266 A CA -0.083 51.906 52.037 -0.080 0.000 0.757 266 A CB 0.105 19.082 19.000 -0.038 0.000 0.996 266 A HN 0.694 nan 8.150 nan 0.000 0.504 267 V N 0.000 119.856 119.914 -0.097 0.000 2.409 267 V HA 0.000 4.128 4.120 0.013 0.000 0.244 267 V CA 0.000 62.247 62.300 -0.088 0.000 1.235 267 V CB 0.000 31.758 31.823 -0.109 0.000 1.184 267 V HN 0.000 nan 8.190 nan 0.000 0.556