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 3iuh_1_A DATA FIRST_RESID 4 DATA SEQUENCE FRIAQDVVAR ENDRRASALK EDYEALGANL ARRGVDIEAV TAKVEKFFVA DATA SEQUENCE VPSWGVGTGG TRFARFPGTG EPRGIFDKLD DCAVIQQLTR ATPNVSLHIP DATA SEQUENCE WDKADPKELK ARGDALGLGF DAMNSNTFSD APGQAHSYKY GSLSHTNAAT DATA SEQUENCE RAQAVEHNLE CIEIGKAIGS KALTVWIGDG SNFPGQSNFT RAFERYLSAM DATA SEQUENCE AEIYKGLPDD WKLFSEHKMY EPAFYSTVVQ DWGTNYLIAQ TLGPKAQCLV DATA SEQUENCE DLGHHAPNTN IEMIVARLIQ FGKLGGFHFN DSKYGDDDLD AGAIEPYRLF DATA SEQUENCE LVFNELVDAE ARGVKGFHPA HMIDQSHNVT DPIESLINSA NEIRRAYAQA DATA SEQUENCE LLVDRAALSG YQEDNDALMA TETLKRAYRT DVEPILAEAR RRTGGAVDPV DATA SEQUENCE ATYRASGYRA RVAAERP 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 4 F HA 0.000 nan 4.527 nan 0.000 0.279 4 F C 0.000 175.835 175.800 0.058 0.000 0.967 4 F CA 0.000 58.019 58.000 0.031 0.000 1.383 4 F CB 0.000 39.015 39.000 0.025 0.000 1.145 5 R N 1.189 121.816 120.500 0.212 0.000 2.115 5 R HA 0.137 4.479 4.340 0.002 0.000 0.230 5 R C 0.438 176.893 176.300 0.258 0.000 1.111 5 R CA 0.969 57.207 56.100 0.231 0.000 0.976 5 R CB 0.186 30.573 30.300 0.145 0.000 0.870 5 R HN 0.292 nan 8.270 nan 0.000 0.445 6 I N 1.013 121.702 120.570 0.198 0.000 2.378 6 I HA 0.253 4.424 4.170 0.002 0.000 0.291 6 I C 0.120 176.300 176.117 0.105 0.000 0.992 6 I CA -1.727 59.661 61.300 0.148 0.000 1.154 6 I CB 1.177 39.231 38.000 0.090 0.000 1.315 6 I HN -0.088 nan 8.210 nan 0.000 0.448 7 A N 6.126 128.986 122.820 0.065 0.000 2.566 7 A HA 0.009 4.331 4.320 0.002 0.000 0.245 7 A C 1.276 178.804 177.584 -0.093 0.000 1.056 7 A CA 0.187 52.221 52.037 -0.005 0.000 0.757 7 A CB 0.009 19.009 19.000 0.000 0.000 0.979 7 A HN 0.829 nan 8.150 nan 0.000 0.508 8 Q N 1.092 120.753 119.800 -0.233 0.000 2.234 8 Q HA -0.207 4.135 4.340 0.002 0.000 0.206 8 Q C 1.326 177.228 176.000 -0.164 0.000 0.980 8 Q CA 1.590 57.211 55.803 -0.303 0.000 0.869 8 Q CB -0.047 28.387 28.738 -0.507 0.000 0.912 8 Q HN 1.008 nan 8.270 nan 0.000 0.436 9 D N -0.237 120.093 120.400 -0.115 0.000 2.183 9 D HA -0.108 4.534 4.640 0.002 0.000 0.203 9 D C 1.769 178.037 176.300 -0.053 0.000 0.969 9 D CA 0.810 54.765 54.000 -0.074 0.000 0.842 9 D CB -0.195 40.573 40.800 -0.054 0.000 0.957 9 D HN 0.102 nan 8.370 nan 0.000 0.484 10 V N 0.907 120.794 119.914 -0.045 0.000 2.379 10 V HA -0.181 3.940 4.120 0.002 0.000 0.245 10 V C 2.951 179.028 176.094 -0.029 0.000 1.044 10 V CA 0.999 63.282 62.300 -0.028 0.000 1.036 10 V CB -0.212 31.603 31.823 -0.014 0.000 0.664 10 V HN 0.086 nan 8.190 nan 0.000 0.453 11 V N 0.565 120.456 119.914 -0.039 0.000 2.287 11 V HA -0.295 3.827 4.120 0.002 0.000 0.248 11 V C 2.753 178.823 176.094 -0.039 0.000 1.053 11 V CA 2.206 64.485 62.300 -0.035 0.000 1.027 11 V CB -1.238 30.554 31.823 -0.051 0.000 0.646 11 V HN 0.556 nan 8.190 nan 0.000 0.447 12 A N -0.168 122.619 122.820 -0.054 0.000 1.883 12 A HA -0.287 4.035 4.320 0.002 0.000 0.217 12 A C 2.423 179.986 177.584 -0.035 0.000 1.186 12 A CA 2.261 54.269 52.037 -0.048 0.000 0.624 12 A CB -0.624 18.342 19.000 -0.058 0.000 0.822 12 A HN 0.484 nan 8.150 nan 0.000 0.444 13 R N -0.547 119.934 120.500 -0.032 0.000 2.080 13 R HA -0.153 4.188 4.340 0.002 0.000 0.236 13 R C 1.723 178.012 176.300 -0.019 0.000 1.137 13 R CA 1.692 57.777 56.100 -0.024 0.000 0.943 13 R CB -0.246 30.041 30.300 -0.022 0.000 0.846 13 R HN 0.424 nan 8.270 nan 0.000 0.431 14 E N 0.297 120.488 120.200 -0.016 0.000 2.409 14 E HA -0.110 4.242 4.350 0.002 0.000 0.198 14 E C 1.274 177.868 176.600 -0.011 0.000 1.024 14 E CA 0.622 57.016 56.400 -0.010 0.000 0.861 14 E CB -0.132 29.566 29.700 -0.003 0.000 0.788 14 E HN 0.358 nan 8.360 nan 0.000 0.521 15 N N 0.777 119.467 118.700 -0.017 0.000 2.278 15 N HA -0.067 4.674 4.740 0.002 0.000 0.181 15 N C 1.250 176.748 175.510 -0.020 0.000 1.023 15 N CA 0.631 53.669 53.050 -0.019 0.000 0.862 15 N CB -0.066 38.406 38.487 -0.024 0.000 1.003 15 N HN 0.106 nan 8.380 nan 0.000 0.431 16 D N 0.710 121.097 120.400 -0.021 0.000 2.144 16 D HA -0.147 4.495 4.640 0.002 0.000 0.199 16 D C 1.788 178.079 176.300 -0.016 0.000 0.984 16 D CA 0.626 54.614 54.000 -0.020 0.000 0.834 16 D CB -0.039 40.749 40.800 -0.020 0.000 0.955 16 D HN 0.249 nan 8.370 nan 0.000 0.465 17 R N 0.724 121.216 120.500 -0.014 0.000 2.159 17 R HA -0.074 4.268 4.340 0.002 0.000 0.237 17 R C 1.363 177.658 176.300 -0.009 0.000 1.131 17 R CA 1.039 57.132 56.100 -0.011 0.000 0.982 17 R CB 0.190 30.485 30.300 -0.009 0.000 0.868 17 R HN 0.124 nan 8.270 nan 0.000 0.453 18 R N -1.706 118.787 120.500 -0.010 0.000 2.476 18 R HA 0.244 4.585 4.340 0.002 0.000 0.276 18 R C 1.673 177.967 176.300 -0.010 0.000 0.941 18 R CA 0.383 56.478 56.100 -0.008 0.000 1.088 18 R CB 0.645 30.941 30.300 -0.007 0.000 1.216 18 R HN 0.067 nan 8.270 nan 0.000 0.533 19 A N 1.022 123.833 122.820 -0.015 0.000 1.940 19 A HA -0.214 4.108 4.320 0.002 0.000 0.219 19 A C 2.137 179.712 177.584 -0.014 0.000 1.176 19 A CA 2.098 54.123 52.037 -0.020 0.000 0.631 19 A CB -0.477 18.508 19.000 -0.025 0.000 0.814 19 A HN 0.264 nan 8.150 nan 0.000 0.446 20 S N -0.443 115.251 115.700 -0.010 0.000 2.356 20 S HA -0.044 4.427 4.470 0.002 0.000 0.223 20 S C 2.193 176.794 174.600 0.001 0.000 1.032 20 S CA 1.650 59.847 58.200 -0.005 0.000 1.005 20 S CB -0.498 62.699 63.200 -0.005 0.000 0.867 20 S HN 0.845 nan 8.310 nan 0.000 0.449 21 A N 1.276 124.097 122.820 0.000 0.000 1.898 21 A HA 0.031 4.353 4.320 0.002 0.000 0.216 21 A C 2.157 179.749 177.584 0.013 0.000 1.181 21 A CA 1.601 53.640 52.037 0.004 0.000 0.620 21 A CB -0.888 18.113 19.000 0.000 0.000 0.819 21 A HN 0.576 nan 8.150 nan 0.000 0.442 22 L N 0.115 121.344 121.223 0.011 0.000 2.083 22 L HA -0.123 4.219 4.340 0.002 0.000 0.209 22 L C 2.252 179.153 176.870 0.051 0.000 1.083 22 L CA 2.612 57.467 54.840 0.026 0.000 0.752 22 L CB -0.567 41.494 42.059 0.002 0.000 0.899 22 L HN 0.473 nan 8.230 nan 0.000 0.433 23 K N -0.906 119.510 120.400 0.027 0.000 2.097 23 K HA -0.182 4.140 4.320 0.002 0.000 0.206 23 K C 1.906 178.549 176.600 0.072 0.000 1.049 23 K CA 1.420 57.732 56.287 0.042 0.000 0.933 23 K CB -0.018 32.489 32.500 0.012 0.000 0.717 23 K HN 0.336 nan 8.250 nan 0.000 0.442 24 E N 1.182 121.408 120.200 0.043 0.000 2.072 24 E HA -0.172 4.180 4.350 0.002 0.000 0.191 24 E C 1.756 178.378 176.600 0.037 0.000 0.985 24 E CA 1.144 57.563 56.400 0.033 0.000 0.801 24 E CB -0.207 29.502 29.700 0.015 0.000 0.750 24 E HN 0.424 nan 8.360 nan 0.000 0.452 25 D N -0.161 120.266 120.400 0.044 0.000 2.123 25 D HA -0.139 4.502 4.640 0.002 0.000 0.200 25 D C 1.945 178.274 176.300 0.049 0.000 0.976 25 D CA 0.705 54.724 54.000 0.032 0.000 0.831 25 D CB -0.415 40.401 40.800 0.027 0.000 0.974 25 D HN 0.191 nan 8.370 nan 0.000 0.469 26 Y N 2.139 122.423 120.300 -0.027 0.000 2.145 26 Y HA -0.183 4.369 4.550 0.002 0.000 0.286 26 Y C 2.166 178.052 175.900 -0.025 0.000 1.145 26 Y CA 1.689 59.773 58.100 -0.026 0.000 1.148 26 Y CB 0.067 38.514 38.460 -0.022 0.000 0.981 26 Y HN -0.030 nan 8.280 nan 0.000 0.507 27 E N -0.201 120.072 120.200 0.122 0.000 2.072 27 E HA -0.202 4.149 4.350 0.002 0.000 0.191 27 E C 2.389 178.963 176.600 -0.044 0.000 0.985 27 E CA 0.888 57.312 56.400 0.040 0.000 0.801 27 E CB -0.366 29.375 29.700 0.069 0.000 0.750 27 E HN 0.560 nan 8.360 nan 0.000 0.452 28 A N 1.582 124.381 122.820 -0.036 0.000 1.908 28 A HA -0.182 4.140 4.320 0.002 0.000 0.218 28 A C 2.203 179.732 177.584 -0.091 0.000 1.181 28 A CA 1.185 53.191 52.037 -0.052 0.000 0.627 28 A CB -0.531 18.446 19.000 -0.038 0.000 0.818 28 A HN 0.219 nan 8.150 nan 0.000 0.445 29 L N 0.059 121.203 121.223 -0.133 0.000 2.093 29 L HA 0.050 4.391 4.340 0.002 0.000 0.208 29 L C 2.343 179.081 176.870 -0.219 0.000 1.085 29 L CA 2.119 56.853 54.840 -0.176 0.000 0.755 29 L CB -1.073 40.861 42.059 -0.210 0.000 0.904 29 L HN 0.290 nan 8.230 nan 0.000 0.435 30 G N -0.973 107.656 108.800 -0.285 0.000 2.422 30 G HA2 -0.242 3.719 3.960 0.002 0.000 0.218 30 G HA3 -0.242 3.719 3.960 0.002 0.000 0.218 30 G C 1.574 176.392 174.900 -0.136 0.000 1.146 30 G CA 0.770 45.716 45.100 -0.257 0.000 0.769 30 G HN 0.608 nan 8.290 nan 0.000 0.547 31 A N 1.046 123.805 122.820 -0.101 0.000 1.897 31 A HA -0.071 4.250 4.320 0.002 0.000 0.215 31 A C 2.213 179.757 177.584 -0.066 0.000 1.181 31 A CA 1.798 53.796 52.037 -0.066 0.000 0.620 31 A CB -0.548 18.423 19.000 -0.049 0.000 0.821 31 A HN 0.430 nan 8.150 nan 0.000 0.443 32 N N 0.514 119.167 118.700 -0.078 0.000 2.120 32 N HA -0.111 4.631 4.740 0.002 0.000 0.188 32 N C 1.707 177.174 175.510 -0.072 0.000 1.024 32 N CA 1.554 54.562 53.050 -0.071 0.000 0.852 32 N CB -0.274 38.166 38.487 -0.077 0.000 1.003 32 N HN 0.498 nan 8.380 nan 0.000 0.424 33 L N 0.649 121.817 121.223 -0.091 0.000 2.141 33 L HA -0.050 4.291 4.340 0.002 0.000 0.209 33 L C 2.701 179.532 176.870 -0.065 0.000 1.094 33 L CA 0.982 55.772 54.840 -0.085 0.000 0.763 33 L CB -0.500 41.492 42.059 -0.111 0.000 0.908 33 L HN 0.164 nan 8.230 nan 0.000 0.437 34 A N 0.286 123.068 122.820 -0.064 0.000 1.902 34 A HA -0.199 4.122 4.320 0.002 0.000 0.217 34 A C 2.352 179.914 177.584 -0.036 0.000 1.181 34 A CA 1.356 53.365 52.037 -0.046 0.000 0.623 34 A CB -0.452 18.523 19.000 -0.042 0.000 0.818 34 A HN 0.319 nan 8.150 nan 0.000 0.443 35 R N -0.882 119.596 120.500 -0.037 0.000 2.193 35 R HA -0.023 4.318 4.340 0.002 0.000 0.229 35 R C 1.499 177.783 176.300 -0.026 0.000 1.110 35 R CA 1.138 57.220 56.100 -0.030 0.000 0.988 35 R CB -0.141 30.141 30.300 -0.030 0.000 0.871 35 R HN 0.437 nan 8.270 nan 0.000 0.458 36 R N -0.503 119.978 120.500 -0.031 0.000 2.359 36 R HA 0.117 4.458 4.340 0.002 0.000 0.231 36 R C 0.600 176.886 176.300 -0.024 0.000 0.913 36 R CA 0.420 56.505 56.100 -0.026 0.000 1.075 36 R CB 0.892 31.174 30.300 -0.031 0.000 1.087 36 R HN 0.263 nan 8.270 nan 0.000 0.515 37 G N 0.885 109.670 108.800 -0.025 0.000 2.221 37 G HA2 -0.240 3.721 3.960 0.002 0.000 0.265 37 G HA3 -0.240 3.721 3.960 0.002 0.000 0.265 37 G C -0.171 174.713 174.900 -0.026 0.000 1.041 37 G CA 0.148 45.235 45.100 -0.023 0.000 0.807 37 G HN 0.158 nan 8.290 nan 0.000 0.502 38 V N 0.246 120.140 119.914 -0.035 0.000 2.540 38 V HA 0.492 4.614 4.120 0.002 0.000 0.302 38 V C -0.327 175.740 176.094 -0.046 0.000 1.035 38 V CA -1.038 61.238 62.300 -0.040 0.000 0.873 38 V CB 2.021 33.814 31.823 -0.050 0.000 0.992 38 V HN 0.326 nan 8.190 nan 0.000 0.428 39 D N 3.602 123.980 120.400 -0.037 0.000 2.365 39 D HA 0.177 4.818 4.640 0.002 0.000 0.237 39 D C 1.003 177.279 176.300 -0.041 0.000 1.190 39 D CA -0.071 53.910 54.000 -0.031 0.000 0.867 39 D CB 1.315 42.108 40.800 -0.013 0.000 1.050 39 D HN 0.572 nan 8.370 nan 0.000 0.491 40 I N 3.289 123.817 120.570 -0.070 0.000 2.335 40 I HA -0.271 3.901 4.170 0.002 0.000 0.251 40 I C 1.814 177.928 176.117 -0.006 0.000 1.129 40 I CA 1.264 62.502 61.300 -0.102 0.000 1.402 40 I CB 0.284 38.125 38.000 -0.266 0.000 1.069 40 I HN 0.366 nan 8.210 nan 0.000 0.424 41 E N 1.437 121.663 120.200 0.042 0.000 2.077 41 E HA -0.220 4.132 4.350 0.002 0.000 0.193 41 E C 1.999 178.633 176.600 0.055 0.000 0.989 41 E CA 1.802 58.256 56.400 0.090 0.000 0.800 41 E CB -0.336 29.409 29.700 0.075 0.000 0.746 41 E HN 0.556 nan 8.360 nan 0.000 0.452 42 A N -0.013 122.822 122.820 0.025 0.000 1.933 42 A HA -0.112 4.209 4.320 0.002 0.000 0.218 42 A C 2.477 180.065 177.584 0.007 0.000 1.175 42 A CA 1.610 53.657 52.037 0.016 0.000 0.628 42 A CB -0.613 18.388 19.000 0.002 0.000 0.814 42 A HN 0.196 nan 8.150 nan 0.000 0.444 43 V N -0.482 119.426 119.914 -0.011 0.000 2.307 43 V HA -0.201 3.920 4.120 0.002 0.000 0.245 43 V C 2.707 178.803 176.094 0.003 0.000 1.045 43 V CA 2.398 64.676 62.300 -0.037 0.000 1.024 43 V CB -1.413 30.368 31.823 -0.071 0.000 0.651 43 V HN 0.571 nan 8.190 nan 0.000 0.449 44 T N 0.768 115.351 114.554 0.048 0.000 2.720 44 T HA -0.220 4.132 4.350 0.002 0.000 0.268 44 T C 2.069 176.810 174.700 0.068 0.000 1.037 44 T CA 1.757 63.908 62.100 0.085 0.000 1.144 44 T CB -0.504 68.458 68.868 0.157 0.000 0.864 44 T HN 0.571 nan 8.240 nan 0.000 0.444 45 A N 1.502 124.359 122.820 0.061 0.000 1.940 45 A HA -0.144 4.177 4.320 0.002 0.000 0.219 45 A C 2.284 179.905 177.584 0.062 0.000 1.176 45 A CA 1.628 53.698 52.037 0.056 0.000 0.631 45 A CB -0.406 18.624 19.000 0.049 0.000 0.814 45 A HN 0.461 nan 8.150 nan 0.000 0.446 46 K N -0.658 119.785 120.400 0.072 0.000 2.103 46 K HA 0.007 4.329 4.320 0.002 0.000 0.204 46 K C 1.888 178.613 176.600 0.209 0.000 1.052 46 K CA 1.146 57.511 56.287 0.130 0.000 0.945 46 K CB -0.233 32.336 32.500 0.115 0.000 0.722 46 K HN 0.302 nan 8.250 nan 0.000 0.443 47 V N 2.721 122.732 119.914 0.161 0.000 2.295 47 V HA -0.253 3.868 4.120 0.002 0.000 0.246 47 V C 2.105 178.256 176.094 0.095 0.000 1.049 47 V CA 2.130 64.537 62.300 0.178 0.000 1.024 47 V CB -0.652 31.221 31.823 0.083 0.000 0.648 47 V HN 0.470 nan 8.190 nan 0.000 0.447 48 E N 0.459 120.696 120.200 0.062 0.000 2.463 48 E HA -0.215 4.137 4.350 0.002 0.000 0.201 48 E C 1.615 178.195 176.600 -0.033 0.000 1.045 48 E CA 1.023 57.455 56.400 0.054 0.000 0.872 48 E CB -0.222 29.521 29.700 0.071 0.000 0.797 48 E HN 0.540 nan 8.360 nan 0.000 0.538 49 K N 0.064 120.361 120.400 -0.172 0.000 2.358 49 K HA 0.139 4.461 4.320 0.002 0.000 0.200 49 K C -0.548 175.431 176.600 -1.036 0.000 1.030 49 K CA -0.417 55.550 56.287 -0.534 0.000 1.097 49 K CB 0.339 32.722 32.500 -0.195 0.000 0.862 49 K HN 0.045 nan 8.250 nan 0.000 0.534 50 F N 1.615 121.097 119.950 -0.779 0.000 2.421 50 F HA 0.288 4.816 4.527 0.002 0.000 0.358 50 F C -0.635 174.795 175.800 -0.617 0.000 1.115 50 F CA -0.779 56.794 58.000 -0.711 0.000 1.160 50 F CB 0.286 38.911 39.000 -0.624 0.000 1.123 50 F HN -0.222 nan 8.300 nan 0.000 0.508 51 F N 5.052 124.616 119.950 -0.644 0.000 2.538 51 F HA 0.709 5.238 4.527 0.002 0.000 0.325 51 F C -0.511 175.036 175.800 -0.423 0.000 1.066 51 F CA -1.492 56.286 58.000 -0.370 0.000 0.946 51 F CB 1.557 40.424 39.000 -0.221 0.000 1.199 51 F HN 0.192 nan 8.300 nan 0.000 0.473 52 V N 1.604 121.552 119.914 0.056 0.000 2.733 52 V HA 0.835 4.956 4.120 0.002 0.000 0.306 52 V C -0.742 175.392 176.094 0.066 0.000 1.084 52 V CA -0.837 61.518 62.300 0.092 0.000 0.905 52 V CB 1.564 33.492 31.823 0.174 0.000 1.010 52 V HN 1.066 nan 8.190 nan 0.000 0.424 53 A N 5.544 128.400 122.820 0.061 0.000 2.407 53 A HA 0.648 4.969 4.320 0.002 0.000 0.248 53 A C -0.082 177.478 177.584 -0.041 0.000 1.082 53 A CA 0.233 52.269 52.037 -0.002 0.000 0.785 53 A CB 0.678 19.685 19.000 0.013 0.000 1.020 53 A HN 1.831 nan 8.150 nan 0.000 0.489 54 V N 0.461 120.318 119.914 -0.096 0.000 2.483 54 V HA 0.662 4.784 4.120 0.002 0.000 0.295 54 V C -2.575 173.365 176.094 -0.257 0.000 1.035 54 V CA -2.483 59.724 62.300 -0.155 0.000 0.896 54 V CB 1.477 33.216 31.823 -0.140 0.000 0.986 54 V HN 0.775 nan 8.190 nan 0.000 0.447 55 P HA 0.173 nan 4.420 nan 0.000 0.282 55 P C 0.960 177.857 177.300 -0.672 0.000 1.274 55 P CA 0.107 62.595 63.100 -1.021 0.000 0.770 55 P CB 1.719 32.337 31.700 -1.802 0.000 0.867 56 S N 3.285 118.840 115.700 -0.242 0.000 2.400 56 S HA -0.193 4.278 4.470 0.002 0.000 0.232 56 S C 1.496 176.176 174.600 0.134 0.000 1.025 56 S CA 0.918 59.157 58.200 0.065 0.000 0.993 56 S CB -1.443 61.935 63.200 0.297 0.000 0.808 56 S HN 0.693 nan 8.310 nan 0.000 0.478 57 W N 1.453 122.868 121.300 0.191 0.000 3.077 57 W HA 0.562 5.223 4.660 0.002 0.000 0.245 57 W C 1.645 178.215 176.519 0.085 0.000 1.316 57 W CA -0.210 57.212 57.345 0.128 0.000 1.537 57 W CB -0.614 28.984 29.460 0.230 0.000 1.131 57 W HN 0.218 nan 8.180 nan 0.000 0.695 58 G N 0.521 109.176 108.800 -0.240 0.000 3.088 58 G HA2 -0.004 3.957 3.960 0.002 0.000 0.217 58 G HA3 -0.004 3.957 3.960 0.002 0.000 0.217 58 G C 0.994 175.951 174.900 0.095 0.000 1.159 58 G CA 0.334 45.401 45.100 -0.054 0.000 0.760 58 G HN 0.224 nan 8.290 nan 0.000 0.550 59 V N 0.618 120.542 119.914 0.015 0.000 3.306 59 V HA 0.291 4.412 4.120 0.002 0.000 0.264 59 V C 1.620 177.747 176.094 0.056 0.000 1.149 59 V CA 1.044 63.349 62.300 0.009 0.000 1.143 59 V CB -0.027 31.791 31.823 -0.008 0.000 0.767 59 V HN 0.293 nan 8.190 nan 0.000 0.476 60 G N -0.717 108.132 108.800 0.082 0.000 2.461 60 G HA2 0.433 4.395 3.960 0.002 0.000 0.329 60 G HA3 0.433 4.395 3.960 0.002 0.000 0.329 60 G C -0.334 174.628 174.900 0.103 0.000 1.170 60 G CA -0.259 44.888 45.100 0.078 0.000 0.935 60 G HN 0.157 nan 8.290 nan 0.000 0.492 61 T N 0.492 115.102 114.554 0.093 0.000 2.916 61 T HA 0.447 4.798 4.350 0.002 0.000 0.303 61 T C 0.951 175.703 174.700 0.086 0.000 1.025 61 T CA 0.537 62.704 62.100 0.111 0.000 1.142 61 T CB 1.070 70.005 68.868 0.111 0.000 0.947 61 T HN 0.714 nan 8.240 nan 0.000 0.544 62 G N 0.903 109.761 108.800 0.096 0.000 2.522 62 G HA2 0.717 4.679 3.960 0.002 0.000 0.304 62 G HA3 0.717 4.679 3.960 0.002 0.000 0.304 62 G C -0.106 174.836 174.900 0.069 0.000 1.210 62 G CA -0.432 44.705 45.100 0.062 0.000 0.960 62 G HN 0.977 nan 8.290 nan 0.000 0.497 63 G N -1.744 107.086 108.800 0.050 0.000 2.687 63 G HA2 0.717 4.679 3.960 0.002 0.000 0.291 63 G HA3 0.717 4.679 3.960 0.002 0.000 0.291 63 G C -0.421 174.513 174.900 0.057 0.000 1.420 63 G CA 0.329 45.460 45.100 0.053 0.000 0.796 63 G HN 1.110 nan 8.290 nan 0.000 0.485 64 T N -2.936 111.660 114.554 0.071 0.000 2.841 64 T HA 0.445 4.796 4.350 0.002 0.000 0.276 64 T C 1.443 176.143 174.700 -0.001 0.000 1.003 64 T CA -0.210 61.936 62.100 0.077 0.000 0.995 64 T CB 1.663 70.647 68.868 0.194 0.000 1.260 64 T HN 0.792 nan 8.240 nan 0.000 0.581 65 R N -0.608 119.829 120.500 -0.105 0.000 2.285 65 R HA 0.089 4.431 4.340 0.002 0.000 0.213 65 R C 1.126 177.232 176.300 -0.323 0.000 1.068 65 R CA 1.088 57.045 56.100 -0.239 0.000 1.004 65 R CB -0.704 29.385 30.300 -0.352 0.000 0.873 65 R HN 0.503 nan 8.270 nan 0.000 0.467 66 F N 0.931 120.889 119.950 0.014 0.000 2.317 66 F HA 0.380 4.908 4.527 0.002 0.000 0.293 66 F C 1.138 176.909 175.800 -0.047 0.000 1.085 66 F CA 0.606 58.609 58.000 0.005 0.000 1.390 66 F CB 0.313 39.335 39.000 0.036 0.000 1.077 66 F HN 0.226 nan 8.300 nan 0.000 0.517 67 A N -0.498 122.359 122.820 0.062 0.000 2.522 67 A HA 0.628 4.949 4.320 0.002 0.000 0.291 67 A C -1.244 176.148 177.584 -0.320 0.000 1.039 67 A CA -0.867 51.045 52.037 -0.207 0.000 0.643 67 A CB 0.927 19.689 19.000 -0.398 0.000 1.310 67 A HN 0.050 nan 8.150 nan 0.000 0.436 68 R N 0.090 120.292 120.500 -0.497 0.000 2.575 68 R HA 0.714 5.055 4.340 0.002 0.000 0.293 68 R C -2.106 173.883 176.300 -0.518 0.000 0.983 68 R CA -0.504 55.395 56.100 -0.336 0.000 0.887 68 R CB 0.940 31.152 30.300 -0.146 0.000 1.184 68 R HN 0.600 nan 8.270 nan 0.000 0.445 69 F N 5.591 125.572 119.950 0.051 0.000 2.453 69 F HA 0.343 4.872 4.527 0.002 0.000 0.358 69 F C -1.641 174.186 175.800 0.046 0.000 1.129 69 F CA -1.858 56.170 58.000 0.047 0.000 1.200 69 F CB 1.129 40.158 39.000 0.048 0.000 1.431 69 F HN 0.296 nan 8.300 nan 0.000 0.503 70 P HA 0.174 nan 4.420 nan 0.000 0.269 70 P C 0.349 177.722 177.300 0.121 0.000 1.209 70 P CA 0.110 63.278 63.100 0.113 0.000 0.776 70 P CB 1.435 33.175 31.700 0.066 0.000 0.876 71 G N 1.256 110.118 108.800 0.105 0.000 2.543 71 G HA2 0.521 4.482 3.960 0.002 0.000 0.267 71 G HA3 0.521 4.482 3.960 0.002 0.000 0.267 71 G C -0.265 174.680 174.900 0.076 0.000 1.406 71 G CA -0.351 44.805 45.100 0.093 0.000 1.048 71 G HN 0.673 nan 8.290 nan 0.000 0.548 72 T N -3.612 110.983 114.554 0.068 0.000 2.918 72 T HA 0.463 4.814 4.350 0.002 0.000 0.283 72 T C 1.160 175.893 174.700 0.056 0.000 1.001 72 T CA 0.670 62.802 62.100 0.053 0.000 1.041 72 T CB 1.097 69.988 68.868 0.039 0.000 1.028 72 T HN 2.146 nan 8.240 nan 0.000 0.511 73 G N 1.288 110.112 108.800 0.040 0.000 2.323 73 G HA2 -0.194 3.768 3.960 0.002 0.000 0.292 73 G HA3 -0.194 3.768 3.960 0.002 0.000 0.292 73 G C -0.047 174.889 174.900 0.061 0.000 1.040 73 G CA -0.128 44.995 45.100 0.038 0.000 0.942 73 G HN 0.877 nan 8.290 nan 0.000 0.506 74 E N 0.775 121.010 120.200 0.059 0.000 2.392 74 E HA 0.184 4.536 4.350 0.002 0.000 0.264 74 E C -1.646 174.992 176.600 0.064 0.000 1.024 74 E CA -1.372 55.066 56.400 0.064 0.000 0.903 74 E CB 0.716 30.447 29.700 0.051 0.000 0.963 74 E HN 0.353 nan 8.360 nan 0.000 0.432 75 P HA 0.097 nan 4.420 nan 0.000 0.268 75 P C 0.058 177.398 177.300 0.067 0.000 1.204 75 P CA 0.084 63.232 63.100 0.081 0.000 0.768 75 P CB 0.740 32.493 31.700 0.088 0.000 0.842 76 R N 1.664 122.210 120.500 0.077 0.000 2.161 76 R HA 0.240 4.582 4.340 0.002 0.000 0.213 76 R C 1.342 177.692 176.300 0.082 0.000 1.055 76 R CA 0.953 57.096 56.100 0.071 0.000 0.996 76 R CB 0.114 30.458 30.300 0.074 0.000 0.901 76 R HN 0.676 nan 8.270 nan 0.000 0.456 77 G N -0.734 108.130 108.800 0.107 0.000 2.570 77 G HA2 0.125 4.087 3.960 0.002 0.000 0.310 77 G HA3 0.125 4.087 3.960 0.002 0.000 0.310 77 G C -0.256 174.706 174.900 0.103 0.000 1.266 77 G CA -0.693 44.475 45.100 0.113 0.000 0.825 77 G HN -0.023 nan 8.290 nan 0.000 0.483 78 I N -0.396 120.204 120.570 0.050 0.000 2.286 78 I HA 0.052 4.224 4.170 0.002 0.000 0.248 78 I C 2.243 178.297 176.117 -0.105 0.000 1.115 78 I CA 1.539 62.810 61.300 -0.049 0.000 1.392 78 I CB -0.421 37.474 38.000 -0.175 0.000 1.065 78 I HN 0.380 nan 8.210 nan 0.000 0.418 79 F N 0.792 120.813 119.950 0.119 0.000 2.186 79 F HA -0.160 4.369 4.527 0.002 0.000 0.299 79 F C 2.314 178.171 175.800 0.095 0.000 1.090 79 F CA 1.545 59.608 58.000 0.105 0.000 1.307 79 F CB -0.908 38.144 39.000 0.086 0.000 1.019 79 F HN 0.107 nan 8.300 nan 0.000 0.489 80 D N 0.224 120.772 120.400 0.247 0.000 2.117 80 D HA -0.126 4.516 4.640 0.002 0.000 0.198 80 D C 2.124 178.514 176.300 0.149 0.000 0.982 80 D CA 1.122 55.230 54.000 0.180 0.000 0.828 80 D CB -0.289 40.597 40.800 0.143 0.000 0.967 80 D HN 0.212 nan 8.370 nan 0.000 0.464 81 K N 0.171 120.642 120.400 0.119 0.000 2.103 81 K HA -0.068 4.253 4.320 0.002 0.000 0.207 81 K C 2.255 178.896 176.600 0.069 0.000 1.048 81 K CA 0.622 56.963 56.287 0.090 0.000 0.930 81 K CB -0.102 32.452 32.500 0.091 0.000 0.716 81 K HN 0.170 nan 8.250 nan 0.000 0.444 82 L N 0.975 122.243 121.223 0.075 0.000 2.056 82 L HA -0.203 4.138 4.340 0.002 0.000 0.207 82 L C 1.944 178.850 176.870 0.061 0.000 1.078 82 L CA 1.049 55.918 54.840 0.049 0.000 0.749 82 L CB -0.506 41.598 42.059 0.076 0.000 0.901 82 L HN 0.190 nan 8.230 nan 0.000 0.433 83 D N 0.309 120.781 120.400 0.121 0.000 2.116 83 D HA -0.199 4.442 4.640 0.002 0.000 0.193 83 D C 1.754 178.130 176.300 0.126 0.000 0.998 83 D CA 1.436 55.521 54.000 0.141 0.000 0.836 83 D CB -0.176 40.741 40.800 0.196 0.000 0.951 83 D HN 0.317 nan 8.370 nan 0.000 0.449 84 D N -0.268 120.210 120.400 0.129 0.000 2.144 84 D HA -0.077 4.564 4.640 0.002 0.000 0.200 84 D C 2.223 178.491 176.300 -0.054 0.000 0.978 84 D CA 0.396 54.438 54.000 0.069 0.000 0.833 84 D CB -0.588 40.281 40.800 0.116 0.000 0.961 84 D HN 0.218 nan 8.370 nan 0.000 0.470 85 C N 1.158 120.433 119.300 -0.042 0.000 2.422 85 C HA -0.027 4.434 4.460 0.002 0.000 0.279 85 C C 2.843 177.771 174.990 -0.104 0.000 1.305 85 C CA 0.665 59.630 59.018 -0.088 0.000 1.757 85 C CB -1.000 26.687 27.740 -0.089 0.000 1.962 85 C HN 0.356 nan 8.230 nan 0.000 0.499 86 A N 0.077 122.850 122.820 -0.078 0.000 2.019 86 A HA -0.069 4.253 4.320 0.002 0.000 0.219 86 A C 2.223 179.751 177.584 -0.092 0.000 1.164 86 A CA 1.830 53.819 52.037 -0.079 0.000 0.644 86 A CB -0.486 18.491 19.000 -0.039 0.000 0.805 86 A HN 0.396 nan 8.150 nan 0.000 0.449 87 V N 0.134 119.960 119.914 -0.146 0.000 2.358 87 V HA -0.239 3.883 4.120 0.002 0.000 0.246 87 V C 2.381 178.381 176.094 -0.157 0.000 1.047 87 V CA 1.875 64.055 62.300 -0.201 0.000 1.035 87 V CB -0.642 30.927 31.823 -0.423 0.000 0.658 87 V HN 0.584 nan 8.190 nan 0.000 0.452 88 I N 0.074 120.542 120.570 -0.170 0.000 2.179 88 I HA -0.296 3.876 4.170 0.002 0.000 0.242 88 I C 2.667 178.725 176.117 -0.099 0.000 1.088 88 I CA 1.891 63.101 61.300 -0.150 0.000 1.357 88 I CB -0.418 37.490 38.000 -0.153 0.000 1.051 88 I HN 0.355 nan 8.210 nan 0.000 0.409 89 Q N 1.265 121.007 119.800 -0.096 0.000 2.050 89 Q HA -0.276 4.065 4.340 0.002 0.000 0.202 89 Q C 2.141 178.113 176.000 -0.046 0.000 0.980 89 Q CA 1.939 57.694 55.803 -0.081 0.000 0.840 89 Q CB -0.456 28.214 28.738 -0.114 0.000 0.898 89 Q HN 0.500 nan 8.270 nan 0.000 0.424 90 Q N -0.609 119.171 119.800 -0.033 0.000 2.096 90 Q HA -0.158 4.184 4.340 0.002 0.000 0.204 90 Q C 1.968 177.981 176.000 0.021 0.000 0.982 90 Q CA 1.792 57.606 55.803 0.019 0.000 0.850 90 Q CB -0.097 28.678 28.738 0.061 0.000 0.901 90 Q HN 0.545 nan 8.270 nan 0.000 0.422 91 L N -0.359 120.862 121.223 -0.005 0.000 2.162 91 L HA -0.045 4.297 4.340 0.002 0.000 0.205 91 L C 2.618 179.486 176.870 -0.002 0.000 1.086 91 L CA 1.496 56.335 54.840 -0.001 0.000 0.778 91 L CB -0.396 41.657 42.059 -0.011 0.000 0.928 91 L HN 0.388 nan 8.230 nan 0.000 0.446 92 T N -4.776 109.771 114.554 -0.012 0.000 3.040 92 T HA 0.047 4.398 4.350 0.002 0.000 0.252 92 T C 1.154 175.877 174.700 0.039 0.000 1.064 92 T CA -0.336 61.768 62.100 0.005 0.000 1.110 92 T CB 0.191 69.054 68.868 -0.009 0.000 0.921 92 T HN 0.119 nan 8.240 nan 0.000 0.480 93 R N 0.371 120.890 120.500 0.032 0.000 3.863 93 R HA -0.166 4.175 4.340 0.002 0.000 0.313 93 R C 0.889 177.281 176.300 0.152 0.000 1.202 93 R CA 0.883 57.019 56.100 0.060 0.000 0.852 93 R CB -2.433 27.919 30.300 0.087 0.000 1.292 93 R HN 0.715 nan 8.270 nan 0.000 0.519 94 A N -0.298 122.601 122.820 0.131 0.000 2.431 94 A HA 0.161 4.483 4.320 0.002 0.000 0.239 94 A C 0.922 178.608 177.584 0.170 0.000 1.230 94 A CA 0.843 53.026 52.037 0.244 0.000 0.928 94 A CB 0.474 19.573 19.000 0.166 0.000 1.006 94 A HN 0.303 nan 8.150 nan 0.000 0.520 95 T N -2.661 111.905 114.554 0.020 0.000 3.630 95 T HA 0.331 4.683 4.350 0.002 0.000 0.238 95 T C -1.923 172.686 174.700 -0.152 0.000 1.195 95 T CA -0.937 61.132 62.100 -0.051 0.000 1.433 95 T CB 0.883 69.718 68.868 -0.057 0.000 0.940 95 T HN 0.099 nan 8.240 nan 0.000 0.641 96 P HA 0.002 nan 4.420 nan 0.000 0.230 96 P C -0.187 176.946 177.300 -0.279 0.000 1.158 96 P CA 0.385 63.287 63.100 -0.330 0.000 0.769 96 P CB -0.008 31.356 31.700 -0.561 0.000 0.807 97 N N -0.805 117.760 118.700 -0.225 0.000 2.284 97 N HA 0.382 5.123 4.740 0.002 0.000 0.300 97 N C -1.215 174.191 175.510 -0.172 0.000 1.047 97 N CA -0.848 52.080 53.050 -0.204 0.000 0.821 97 N CB 2.519 40.925 38.487 -0.135 0.000 1.337 97 N HN -0.308 nan 8.380 nan 0.000 0.482 98 V N 0.952 120.732 119.914 -0.224 0.000 2.547 98 V HA 0.408 4.530 4.120 0.002 0.000 0.299 98 V C -0.106 175.993 176.094 0.008 0.000 1.040 98 V CA -0.591 61.624 62.300 -0.143 0.000 0.913 98 V CB 1.726 33.432 31.823 -0.195 0.000 0.992 98 V HN 0.617 nan 8.190 nan 0.000 0.449 99 S N 4.043 119.776 115.700 0.055 0.000 2.429 99 S HA 0.630 5.102 4.470 0.002 0.000 0.302 99 S C -0.554 174.265 174.600 0.365 0.000 1.115 99 S CA -0.490 57.828 58.200 0.196 0.000 1.095 99 S CB 0.322 63.627 63.200 0.175 0.000 0.987 99 S HN 0.429 nan 8.310 nan 0.000 0.474 100 L N 4.574 126.031 121.223 0.390 0.000 2.399 100 L HA 0.489 4.831 4.340 0.002 0.000 0.266 100 L C 0.440 177.568 176.870 0.430 0.000 1.114 100 L CA 0.004 55.096 54.840 0.420 0.000 0.804 100 L CB 0.775 43.006 42.059 0.286 0.000 1.146 100 L HN 0.634 nan 8.230 nan 0.000 0.451 101 H N 2.409 121.696 119.070 0.360 0.000 2.658 101 H HA 0.480 5.038 4.556 0.002 0.000 0.337 101 H C -1.200 174.160 175.328 0.053 0.000 1.009 101 H CA -0.586 55.541 56.048 0.131 0.000 1.231 101 H CB 1.589 31.384 29.762 0.055 0.000 1.508 101 H HN 0.276 nan 8.280 nan 0.000 0.517 102 I N 7.225 127.818 120.570 0.038 0.000 2.460 102 I HA 0.224 4.395 4.170 0.002 0.000 0.298 102 I C -1.490 174.655 176.117 0.047 0.000 0.989 102 I CA -2.628 58.706 61.300 0.057 0.000 1.173 102 I CB 1.954 39.943 38.000 -0.019 0.000 1.338 102 I HN 0.447 nan 8.210 nan 0.000 0.456 103 P HA -0.047 nan 4.420 nan 0.000 0.249 103 P C 1.036 178.460 177.300 0.207 0.000 1.229 103 P CA 0.475 63.637 63.100 0.104 0.000 0.788 103 P CB 0.141 31.904 31.700 0.104 0.000 1.072 104 W N 2.036 123.407 121.300 0.119 0.000 2.305 104 W HA -0.128 4.534 4.660 0.002 0.000 0.308 104 W C 0.954 177.534 176.519 0.103 0.000 1.226 104 W CA 1.218 58.622 57.345 0.098 0.000 1.253 104 W CB -1.680 27.837 29.460 0.095 0.000 1.146 104 W HN 0.129 nan 8.180 nan 0.000 0.507 105 D N -0.068 120.545 120.400 0.354 0.000 2.427 105 D HA -0.007 4.634 4.640 0.002 0.000 0.224 105 D C 0.661 177.025 176.300 0.106 0.000 1.157 105 D CA 0.138 54.263 54.000 0.208 0.000 0.828 105 D CB -0.082 40.853 40.800 0.226 0.000 0.974 105 D HN -0.205 nan 8.370 nan 0.000 0.498 106 K N 1.663 122.134 120.400 0.118 0.000 2.484 106 K HA 0.335 4.656 4.320 0.002 0.000 0.280 106 K C -0.194 176.442 176.600 0.059 0.000 1.013 106 K CA 0.237 56.566 56.287 0.071 0.000 1.029 106 K CB 0.528 33.076 32.500 0.079 0.000 0.902 106 K HN 0.171 nan 8.250 nan 0.000 0.481 107 A N 3.248 126.090 122.820 0.037 0.000 2.567 107 A HA 0.166 4.488 4.320 0.002 0.000 0.291 107 A C -1.391 176.233 177.584 0.067 0.000 1.048 107 A CA -0.851 51.230 52.037 0.074 0.000 0.661 107 A CB 0.448 19.473 19.000 0.042 0.000 1.288 107 A HN 0.655 nan 8.150 nan 0.000 0.424 108 D N 1.410 121.882 120.400 0.120 0.000 2.455 108 D HA 0.222 4.864 4.640 0.002 0.000 0.265 108 D C -1.388 174.950 176.300 0.062 0.000 1.284 108 D CA -0.456 53.596 54.000 0.088 0.000 0.944 108 D CB 0.646 41.511 40.800 0.108 0.000 1.121 108 D HN 0.132 nan 8.370 nan 0.000 0.525 109 P HA -0.246 nan 4.420 nan 0.000 0.216 109 P C 1.093 178.376 177.300 -0.028 0.000 1.154 109 P CA 1.404 64.471 63.100 -0.054 0.000 0.865 109 P CB 0.143 31.807 31.700 -0.061 0.000 0.789 110 K N 0.386 120.794 120.400 0.013 0.000 2.097 110 K HA -0.174 4.148 4.320 0.002 0.000 0.206 110 K C 1.999 178.645 176.600 0.077 0.000 1.049 110 K CA 1.673 57.980 56.287 0.033 0.000 0.933 110 K CB -0.804 31.714 32.500 0.030 0.000 0.717 110 K HN 0.077 nan 8.250 nan 0.000 0.442 111 E N -0.127 120.147 120.200 0.122 0.000 2.047 111 E HA -0.123 4.229 4.350 0.002 0.000 0.191 111 E C 1.962 178.755 176.600 0.322 0.000 0.987 111 E CA 1.264 57.794 56.400 0.217 0.000 0.799 111 E CB -0.095 29.787 29.700 0.304 0.000 0.752 111 E HN 0.243 nan 8.360 nan 0.000 0.449 112 L N 0.696 122.059 121.223 0.232 0.000 2.012 112 L HA -0.244 4.098 4.340 0.002 0.000 0.210 112 L C 2.573 179.598 176.870 0.258 0.000 1.073 112 L CA 1.268 56.206 54.840 0.162 0.000 0.748 112 L CB -0.410 41.562 42.059 -0.144 0.000 0.891 112 L HN 0.047 nan 8.230 nan 0.000 0.431 113 K N 0.411 120.879 120.400 0.114 0.000 2.097 113 K HA -0.147 4.175 4.320 0.002 0.000 0.206 113 K C 1.980 178.707 176.600 0.213 0.000 1.049 113 K CA 1.533 57.939 56.287 0.199 0.000 0.933 113 K CB -0.351 32.195 32.500 0.077 0.000 0.717 113 K HN 0.264 nan 8.250 nan 0.000 0.442 114 A N 0.968 123.890 122.820 0.169 0.000 1.858 114 A HA -0.163 4.159 4.320 0.002 0.000 0.216 114 A C 2.120 179.793 177.584 0.148 0.000 1.190 114 A CA 1.585 53.702 52.037 0.133 0.000 0.617 114 A CB -0.501 18.563 19.000 0.108 0.000 0.827 114 A HN 0.199 nan 8.150 nan 0.000 0.443 115 R N -0.516 120.117 120.500 0.222 0.000 2.096 115 R HA -0.100 4.241 4.340 0.002 0.000 0.235 115 R C 2.371 178.760 176.300 0.149 0.000 1.127 115 R CA 1.264 57.491 56.100 0.210 0.000 0.968 115 R CB -1.573 28.944 30.300 0.362 0.000 0.861 115 R HN 0.558 nan 8.270 nan 0.000 0.440 116 G N 1.820 110.741 108.800 0.201 0.000 2.514 116 G HA2 -0.273 3.688 3.960 0.002 0.000 0.217 116 G HA3 -0.273 3.688 3.960 0.002 0.000 0.217 116 G C 0.981 175.886 174.900 0.008 0.000 1.198 116 G CA 1.050 46.186 45.100 0.060 0.000 0.780 116 G HN 0.267 nan 8.290 nan 0.000 0.565 117 D N 1.161 121.598 120.400 0.062 0.000 2.123 117 D HA -0.098 4.544 4.640 0.002 0.000 0.196 117 D C 2.828 179.119 176.300 -0.016 0.000 0.992 117 D CA 1.327 55.337 54.000 0.017 0.000 0.833 117 D CB -0.523 40.300 40.800 0.038 0.000 0.954 117 D HN 0.331 nan 8.370 nan 0.000 0.455 118 A N 0.972 123.794 122.820 0.003 0.000 1.877 118 A HA -0.119 4.202 4.320 0.002 0.000 0.216 118 A C 2.350 179.893 177.584 -0.067 0.000 1.186 118 A CA 0.973 52.995 52.037 -0.024 0.000 0.620 118 A CB -0.788 18.217 19.000 0.007 0.000 0.822 118 A HN 0.220 nan 8.150 nan 0.000 0.443 119 L N -1.164 120.028 121.223 -0.051 0.000 2.552 119 L HA 0.160 4.501 4.340 0.002 0.000 0.227 119 L C 1.542 178.339 176.870 -0.122 0.000 1.146 119 L CA 0.489 55.280 54.840 -0.081 0.000 0.858 119 L CB -0.382 41.650 42.059 -0.046 0.000 0.969 119 L HN 0.619 nan 8.230 nan 0.000 0.451 120 G N 0.799 109.527 108.800 -0.120 0.000 2.182 120 G HA2 -0.245 3.717 3.960 0.002 0.000 0.248 120 G HA3 -0.245 3.717 3.960 0.002 0.000 0.248 120 G C -0.157 174.648 174.900 -0.159 0.000 1.042 120 G CA -0.110 44.910 45.100 -0.133 0.000 0.775 120 G HN 0.224 nan 8.290 nan 0.000 0.501 121 L N -0.715 120.400 121.223 -0.179 0.000 2.323 121 L HA 0.890 5.231 4.340 0.002 0.000 0.265 121 L C 0.881 177.555 176.870 -0.326 0.000 1.012 121 L CA -0.636 54.044 54.840 -0.266 0.000 0.820 121 L CB 2.120 43.990 42.059 -0.315 0.000 1.334 121 L HN 0.255 nan 8.230 nan 0.000 0.427 122 G N -0.052 108.520 108.800 -0.381 0.000 2.685 122 G HA2 0.731 4.692 3.960 0.002 0.000 0.298 122 G HA3 0.731 4.692 3.960 0.002 0.000 0.298 122 G C -1.712 172.877 174.900 -0.519 0.000 1.277 122 G CA -0.423 44.485 45.100 -0.320 0.000 0.986 122 G HN 0.240 nan 8.290 nan 0.000 0.487 123 F N -0.228 119.701 119.950 -0.035 0.000 2.482 123 F HA 0.427 4.956 4.527 0.002 0.000 0.331 123 F C 0.390 176.166 175.800 -0.041 0.000 1.115 123 F CA -0.572 57.414 58.000 -0.023 0.000 0.955 123 F CB 2.318 41.317 39.000 -0.001 0.000 1.136 123 F HN 0.517 nan 8.300 nan 0.000 0.452 124 D N 1.036 121.504 120.400 0.112 0.000 2.475 124 D HA 0.642 5.283 4.640 0.002 0.000 0.286 124 D C -0.243 176.086 176.300 0.047 0.000 1.205 124 D CA -0.297 53.732 54.000 0.049 0.000 1.092 124 D CB 0.702 41.528 40.800 0.044 0.000 1.147 124 D HN 0.646 nan 8.370 nan 0.000 0.575 125 A N 0.309 123.157 122.820 0.046 0.000 2.555 125 A HA 0.202 4.524 4.320 0.002 0.000 0.233 125 A C -0.019 177.620 177.584 0.090 0.000 1.060 125 A CA 0.233 52.286 52.037 0.027 0.000 0.759 125 A CB -0.059 19.051 19.000 0.184 0.000 0.995 125 A HN 0.443 nan 8.150 nan 0.000 0.506 126 M N 2.028 121.653 119.600 0.041 0.000 2.288 126 M HA 0.243 4.724 4.480 0.002 0.000 0.334 126 M C -0.116 176.224 176.300 0.066 0.000 1.150 126 M CA 0.001 55.352 55.300 0.086 0.000 1.118 126 M CB 0.514 33.182 32.600 0.113 0.000 1.501 126 M HN 0.656 nan 8.290 nan 0.000 0.462 127 N N 1.203 119.878 118.700 -0.042 0.000 2.448 127 N HA 0.277 5.018 4.740 0.002 0.000 0.279 127 N C -0.761 174.495 175.510 -0.423 0.000 1.025 127 N CA -0.167 52.734 53.050 -0.248 0.000 0.898 127 N CB 1.712 39.898 38.487 -0.500 0.000 1.303 127 N HN 0.642 nan 8.380 nan 0.000 0.495 128 S N 1.670 117.265 115.700 -0.175 0.000 2.614 128 S HA 0.312 4.783 4.470 0.002 0.000 0.265 128 S C 0.113 174.662 174.600 -0.084 0.000 1.303 128 S CA -0.614 57.581 58.200 -0.008 0.000 1.000 128 S CB 1.369 64.628 63.200 0.099 0.000 0.935 128 S HN 0.570 nan 8.310 nan 0.000 0.551 129 N N 0.438 119.087 118.700 -0.086 0.000 2.609 129 N HA 0.232 4.973 4.740 0.002 0.000 0.268 129 N C -0.589 174.418 175.510 -0.837 0.000 1.106 129 N CA -0.361 52.323 53.050 -0.610 0.000 0.823 129 N CB 1.226 39.239 38.487 -0.790 0.000 1.263 129 N HN 0.827 nan 8.380 nan 0.000 0.533 130 T N -0.108 114.016 114.554 -0.717 0.000 3.296 130 T HA 0.210 4.561 4.350 0.002 0.000 0.285 130 T C 0.532 174.860 174.700 -0.621 0.000 1.014 130 T CA -0.447 61.126 62.100 -0.879 0.000 0.920 130 T CB -1.132 67.111 68.868 -1.043 0.000 1.143 130 T HN 0.267 nan 8.240 nan 0.000 0.522 131 F N 0.682 120.468 119.950 -0.273 0.000 2.653 131 F HA 0.643 5.171 4.527 0.002 0.000 0.304 131 F C 0.197 175.986 175.800 -0.019 0.000 1.092 131 F CA -1.125 56.761 58.000 -0.190 0.000 1.279 131 F CB -0.238 38.610 39.000 -0.252 0.000 1.044 131 F HN 0.291 nan 8.300 nan 0.000 0.564 132 S N -1.144 114.487 115.700 -0.115 0.000 2.550 132 S HA 0.476 4.947 4.470 0.002 0.000 0.270 132 S C -1.619 172.992 174.600 0.018 0.000 1.145 132 S CA -0.965 57.250 58.200 0.026 0.000 0.852 132 S CB 2.038 65.270 63.200 0.054 0.000 1.119 132 S HN 0.014 nan 8.310 nan 0.000 0.465 133 D N 1.254 121.666 120.400 0.019 0.000 2.210 133 D HA 0.707 5.348 4.640 0.002 0.000 0.249 133 D C 0.159 176.437 176.300 -0.037 0.000 1.062 133 D CA -0.001 53.967 54.000 -0.055 0.000 0.891 133 D CB 1.684 42.431 40.800 -0.089 0.000 1.186 133 D HN 0.861 nan 8.370 nan 0.000 0.432 134 A N 2.195 124.977 122.820 -0.063 0.000 2.299 134 A HA 0.690 5.011 4.320 0.002 0.000 0.332 134 A C -2.443 175.126 177.584 -0.025 0.000 1.131 134 A CA -1.462 50.563 52.037 -0.019 0.000 0.844 134 A CB 0.395 19.386 19.000 -0.015 0.000 1.251 134 A HN 0.329 nan 8.150 nan 0.000 0.486 135 P HA 0.314 nan 4.420 nan 0.000 0.265 135 P C 0.874 178.161 177.300 -0.021 0.000 1.193 135 P CA 1.857 64.954 63.100 -0.006 0.000 0.765 135 P CB 0.635 32.344 31.700 0.014 0.000 0.823 136 G N 1.664 110.443 108.800 -0.035 0.000 2.168 136 G HA2 -0.319 3.643 3.960 0.002 0.000 0.263 136 G HA3 -0.319 3.643 3.960 0.002 0.000 0.263 136 G C 0.284 175.143 174.900 -0.069 0.000 0.977 136 G CA -0.023 45.050 45.100 -0.045 0.000 0.659 136 G HN 0.671 nan 8.290 nan 0.000 0.533 137 Q N 0.106 119.853 119.800 -0.090 0.000 2.289 137 Q HA 0.580 4.922 4.340 0.002 0.000 0.273 137 Q C 1.762 177.657 176.000 -0.176 0.000 1.029 137 Q CA 0.591 56.314 55.803 -0.133 0.000 0.896 137 Q CB 0.716 29.343 28.738 -0.185 0.000 1.182 137 Q HN 0.678 nan 8.270 nan 0.000 0.385 138 A N 4.585 127.295 122.820 -0.183 0.000 1.858 138 A HA -0.128 4.194 4.320 0.002 0.000 0.216 138 A C -0.056 177.207 177.584 -0.535 0.000 1.190 138 A CA 1.325 53.166 52.037 -0.326 0.000 0.617 138 A CB -0.334 18.502 19.000 -0.274 0.000 0.827 138 A HN 0.872 nan 8.150 nan 0.000 0.443 139 H N -1.530 117.402 119.070 -0.230 0.000 2.495 139 H HA 0.555 5.112 4.556 0.002 0.000 0.348 139 H C -0.191 174.894 175.328 -0.406 0.000 1.113 139 H CA -0.157 55.734 56.048 -0.262 0.000 1.195 139 H CB 1.493 31.104 29.762 -0.251 0.000 1.521 139 H HN 0.216 nan 8.280 nan 0.000 0.509 140 S N 1.299 116.897 115.700 -0.170 0.000 2.580 140 S HA 0.062 4.533 4.470 0.002 0.000 0.274 140 S C -0.127 174.398 174.600 -0.125 0.000 1.329 140 S CA -0.422 57.658 58.200 -0.201 0.000 1.036 140 S CB 0.287 63.439 63.200 -0.079 0.000 0.919 140 S HN 0.576 nan 8.310 nan 0.000 0.515 141 Y N 2.782 123.080 120.300 -0.004 0.000 2.532 141 Y HA 0.301 4.852 4.550 0.002 0.000 0.283 141 Y C 1.761 177.662 175.900 0.002 0.000 1.181 141 Y CA -0.502 57.613 58.100 0.025 0.000 1.256 141 Y CB -0.450 37.984 38.460 -0.043 0.000 1.112 141 Y HN 0.722 nan 8.280 nan 0.000 0.521 142 K N -0.146 120.275 120.400 0.036 0.000 2.103 142 K HA -0.195 4.126 4.320 0.002 0.000 0.207 142 K C 0.156 176.571 176.600 -0.308 0.000 1.048 142 K CA 1.724 57.879 56.287 -0.220 0.000 0.930 142 K CB -0.096 32.116 32.500 -0.480 0.000 0.716 142 K HN 0.295 nan 8.250 nan 0.000 0.444 143 Y N -0.076 120.317 120.300 0.155 0.000 2.658 143 Y HA 0.347 4.898 4.550 0.002 0.000 0.276 143 Y C 0.565 176.437 175.900 -0.047 0.000 1.167 143 Y CA 0.092 58.194 58.100 0.003 0.000 1.230 143 Y CB 1.014 39.397 38.460 -0.128 0.000 1.144 143 Y HN 0.291 nan 8.280 nan 0.000 0.529 144 G N -0.480 108.445 108.800 0.208 0.000 2.371 144 G HA2 0.156 4.118 3.960 0.002 0.000 0.663 144 G HA3 0.156 4.118 3.960 0.002 0.000 0.663 144 G C 0.080 175.154 174.900 0.291 0.000 1.311 144 G CA -0.223 44.977 45.100 0.167 0.000 0.985 144 G HN 0.339 nan 8.290 nan 0.000 0.566 145 S N -1.307 114.452 115.700 0.099 0.000 4.163 145 S HA 0.349 4.820 4.470 0.002 0.000 0.164 145 S C 2.054 176.668 174.600 0.023 0.000 0.896 145 S CA 0.621 58.789 58.200 -0.052 0.000 1.125 145 S CB -0.223 62.587 63.200 -0.649 0.000 1.698 145 S HN 0.937 nan 8.310 nan 0.000 0.817 146 L N 2.821 124.018 121.223 -0.044 0.000 2.265 146 L HA 0.073 4.414 4.340 0.002 0.000 0.215 146 L C 2.034 178.948 176.870 0.074 0.000 1.117 146 L CA 1.435 56.267 54.840 -0.013 0.000 0.782 146 L CB -0.476 41.537 42.059 -0.077 0.000 0.914 146 L HN 0.703 nan 8.230 nan 0.000 0.441 147 S N -3.268 112.520 115.700 0.146 0.000 2.650 147 S HA 0.062 4.534 4.470 0.002 0.000 0.240 147 S C 0.627 175.317 174.600 0.150 0.000 1.007 147 S CA -0.623 57.677 58.200 0.167 0.000 0.984 147 S CB -0.304 63.022 63.200 0.210 0.000 0.910 147 S HN 0.288 nan 8.310 nan 0.000 0.509 148 H N 2.893 122.008 119.070 0.075 0.000 2.948 148 H HA 0.066 4.623 4.556 0.003 0.000 0.351 148 H C 1.610 176.973 175.328 0.058 0.000 1.079 148 H CA 1.670 57.771 56.048 0.088 0.000 1.407 148 H CB 1.463 31.291 29.762 0.112 0.000 1.373 148 H HN 0.444 nan 8.280 nan 0.000 0.605 149 T N 1.042 115.664 114.554 0.113 0.000 2.915 149 T HA -0.166 4.185 4.350 0.002 0.000 0.269 149 T C 0.933 175.768 174.700 0.225 0.000 1.071 149 T CA 0.700 62.876 62.100 0.128 0.000 1.132 149 T CB -0.083 68.790 68.868 0.008 0.000 0.878 149 T HN 0.428 nan 8.240 nan 0.000 0.479 150 N N 1.034 120.019 118.700 0.475 0.000 2.408 150 N HA 0.545 5.286 4.740 0.002 0.000 0.257 150 N C 1.108 176.611 175.510 -0.012 0.000 1.064 150 N CA 0.316 53.443 53.050 0.127 0.000 0.952 150 N CB 1.084 39.550 38.487 -0.034 0.000 1.093 150 N HN 0.206 nan 8.380 nan 0.000 0.490 151 A N 4.115 126.917 122.820 -0.030 0.000 1.892 151 A HA -0.177 4.144 4.320 0.002 0.000 0.218 151 A C 2.123 179.630 177.584 -0.127 0.000 1.188 151 A CA 2.080 54.084 52.037 -0.055 0.000 0.631 151 A CB -1.284 17.691 19.000 -0.042 0.000 0.822 151 A HN 0.784 nan 8.150 nan 0.000 0.447 152 A N -1.121 121.571 122.820 -0.213 0.000 1.940 152 A HA -0.124 4.197 4.320 0.002 0.000 0.219 152 A C 2.306 179.602 177.584 -0.480 0.000 1.176 152 A CA 2.434 54.258 52.037 -0.354 0.000 0.631 152 A CB -1.316 17.388 19.000 -0.494 0.000 0.814 152 A HN 0.474 nan 8.150 nan 0.000 0.446 153 T N -0.698 113.541 114.554 -0.525 0.000 2.777 153 T HA -0.127 4.224 4.350 0.002 0.000 0.266 153 T C 2.093 176.748 174.700 -0.076 0.000 1.040 153 T CA 1.601 63.482 62.100 -0.366 0.000 1.141 153 T CB -0.199 68.340 68.868 -0.548 0.000 0.868 153 T HN 0.505 nan 8.240 nan 0.000 0.444 154 R N 0.893 121.358 120.500 -0.059 0.000 2.073 154 R HA 0.021 4.363 4.340 0.002 0.000 0.234 154 R C 2.767 179.056 176.300 -0.018 0.000 1.134 154 R CA 1.380 57.478 56.100 -0.003 0.000 0.952 154 R CB -0.535 29.764 30.300 -0.001 0.000 0.850 154 R HN 0.383 nan 8.270 nan 0.000 0.433 155 A N 0.499 123.291 122.820 -0.047 0.000 1.933 155 A HA -0.261 4.061 4.320 0.002 0.000 0.218 155 A C 2.071 179.653 177.584 -0.005 0.000 1.175 155 A CA 1.555 53.570 52.037 -0.036 0.000 0.628 155 A CB -0.569 18.400 19.000 -0.051 0.000 0.814 155 A HN 0.448 nan 8.150 nan 0.000 0.444 156 Q N -0.556 119.248 119.800 0.006 0.000 2.084 156 Q HA -0.125 4.216 4.340 0.002 0.000 0.202 156 Q C 2.167 178.252 176.000 0.142 0.000 0.978 156 Q CA 1.536 57.381 55.803 0.071 0.000 0.844 156 Q CB -0.328 28.457 28.738 0.077 0.000 0.898 156 Q HN 0.603 nan 8.270 nan 0.000 0.426 157 A N -0.024 122.885 122.820 0.148 0.000 1.898 157 A HA -0.116 4.205 4.320 0.002 0.000 0.216 157 A C 2.202 179.815 177.584 0.049 0.000 1.181 157 A CA 1.442 53.529 52.037 0.084 0.000 0.620 157 A CB -0.691 18.277 19.000 -0.053 0.000 0.819 157 A HN 0.298 nan 8.150 nan 0.000 0.442 158 V N 0.137 120.058 119.914 0.012 0.000 2.295 158 V HA -0.244 3.878 4.120 0.002 0.000 0.246 158 V C 2.636 178.726 176.094 -0.006 0.000 1.049 158 V CA 2.425 64.715 62.300 -0.017 0.000 1.024 158 V CB -0.736 31.065 31.823 -0.037 0.000 0.648 158 V HN 0.692 nan 8.190 nan 0.000 0.447 159 E N -0.031 120.176 120.200 0.013 0.000 2.085 159 E HA -0.265 4.086 4.350 0.002 0.000 0.194 159 E C 2.220 178.825 176.600 0.007 0.000 0.994 159 E CA 1.739 58.141 56.400 0.002 0.000 0.801 159 E CB -0.531 29.179 29.700 0.016 0.000 0.743 159 E HN 0.753 nan 8.360 nan 0.000 0.453 160 H N 0.202 119.258 119.070 -0.022 0.000 2.321 160 H HA -0.074 4.484 4.556 0.003 0.000 0.300 160 H C 1.672 176.968 175.328 -0.054 0.000 1.087 160 H CA 1.719 57.749 56.048 -0.029 0.000 1.319 160 H CB -0.024 29.733 29.762 -0.009 0.000 1.379 160 H HN 0.197 nan 8.280 nan 0.000 0.501 161 N N 0.688 119.336 118.700 -0.087 0.000 2.166 161 N HA -0.114 4.628 4.740 0.002 0.000 0.186 161 N C 2.366 177.778 175.510 -0.164 0.000 1.019 161 N CA 0.934 53.904 53.050 -0.132 0.000 0.856 161 N CB -0.039 38.429 38.487 -0.032 0.000 0.993 161 N HN 0.385 nan 8.380 nan 0.000 0.426 162 L N 1.449 122.590 121.223 -0.136 0.000 2.083 162 L HA -0.142 4.199 4.340 0.002 0.000 0.209 162 L C 2.102 178.865 176.870 -0.178 0.000 1.083 162 L CA 1.175 55.925 54.840 -0.151 0.000 0.752 162 L CB -0.383 41.605 42.059 -0.118 0.000 0.899 162 L HN 0.159 nan 8.230 nan 0.000 0.433 163 E N -0.647 119.443 120.200 -0.184 0.000 2.110 163 E HA -0.207 4.144 4.350 0.002 0.000 0.193 163 E C 2.317 178.799 176.600 -0.197 0.000 0.988 163 E CA 1.417 57.710 56.400 -0.179 0.000 0.804 163 E CB -0.193 29.406 29.700 -0.168 0.000 0.745 163 E HN 0.529 nan 8.360 nan 0.000 0.458 164 C N 0.637 119.783 119.300 -0.256 0.000 2.422 164 C HA -0.093 4.369 4.460 0.002 0.000 0.279 164 C C 2.542 177.495 174.990 -0.062 0.000 1.305 164 C CA 0.315 59.229 59.018 -0.173 0.000 1.757 164 C CB -0.736 26.889 27.740 -0.192 0.000 1.962 164 C HN 0.399 nan 8.230 nan 0.000 0.499 165 I N 0.584 121.069 120.570 -0.142 0.000 2.252 165 I HA -0.149 4.023 4.170 0.002 0.000 0.245 165 I C 2.596 178.517 176.117 -0.327 0.000 1.102 165 I CA 1.254 62.358 61.300 -0.327 0.000 1.385 165 I CB -0.548 37.148 38.000 -0.507 0.000 1.064 165 I HN 0.300 nan 8.210 nan 0.000 0.414 166 E N 0.959 121.021 120.200 -0.231 0.000 2.077 166 E HA -0.176 4.176 4.350 0.002 0.000 0.193 166 E C 2.278 178.815 176.600 -0.105 0.000 0.989 166 E CA 1.333 57.627 56.400 -0.176 0.000 0.800 166 E CB -0.236 29.380 29.700 -0.141 0.000 0.746 166 E HN 0.524 nan 8.360 nan 0.000 0.452 167 I N 0.503 121.026 120.570 -0.078 0.000 2.226 167 I HA -0.182 3.990 4.170 0.002 0.000 0.245 167 I C 2.467 178.576 176.117 -0.013 0.000 1.100 167 I CA 1.242 62.509 61.300 -0.055 0.000 1.374 167 I CB -0.572 37.394 38.000 -0.058 0.000 1.057 167 I HN 0.115 nan 8.210 nan 0.000 0.413 168 G N 1.029 109.887 108.800 0.098 0.000 2.440 168 G HA2 -0.247 3.714 3.960 0.002 0.000 0.218 168 G HA3 -0.247 3.714 3.960 0.002 0.000 0.218 168 G C 1.711 176.806 174.900 0.325 0.000 1.154 168 G CA 0.653 45.924 45.100 0.286 0.000 0.767 168 G HN 0.320 nan 8.290 nan 0.000 0.552 169 K N 0.623 121.164 120.400 0.235 0.000 2.103 169 K HA 0.037 4.359 4.320 0.002 0.000 0.207 169 K C 2.818 179.460 176.600 0.071 0.000 1.048 169 K CA 1.037 57.414 56.287 0.150 0.000 0.930 169 K CB -0.189 32.256 32.500 -0.092 0.000 0.716 169 K HN 0.286 nan 8.250 nan 0.000 0.444 170 A N 1.424 124.249 122.820 0.009 0.000 2.014 170 A HA -0.060 4.262 4.320 0.002 0.000 0.218 170 A C 1.978 179.538 177.584 -0.040 0.000 1.163 170 A CA 1.071 53.094 52.037 -0.022 0.000 0.652 170 A CB -0.551 18.421 19.000 -0.046 0.000 0.808 170 A HN 0.470 nan 8.150 nan 0.000 0.449 171 I N -5.753 114.770 120.570 -0.079 0.000 4.018 171 I HA 0.514 4.686 4.170 0.002 0.000 0.337 171 I C 1.078 177.193 176.117 -0.003 0.000 1.327 171 I CA 0.559 61.756 61.300 -0.172 0.000 1.100 171 I CB 0.282 37.911 38.000 -0.617 0.000 1.025 171 I HN 0.305 nan 8.210 nan 0.000 0.396 172 G N 1.685 110.524 108.800 0.065 0.000 2.134 172 G HA2 -0.260 3.701 3.960 0.002 0.000 0.209 172 G HA3 -0.260 3.701 3.960 0.002 0.000 0.209 172 G C 0.241 175.190 174.900 0.082 0.000 0.993 172 G CA 0.240 45.402 45.100 0.103 0.000 0.669 172 G HN 0.560 nan 8.290 nan 0.000 0.519 173 S N -0.385 115.361 115.700 0.076 0.000 2.580 173 S HA 0.623 5.094 4.470 0.002 0.000 0.274 173 S C 0.957 175.287 174.600 -0.450 0.000 1.329 173 S CA 0.072 58.211 58.200 -0.102 0.000 1.036 173 S CB 0.802 63.963 63.200 -0.065 0.000 0.919 173 S HN 0.176 nan 8.310 nan 0.000 0.515 174 K N 1.762 121.670 120.400 -0.820 0.000 2.592 174 K HA 0.494 4.816 4.320 0.002 0.000 0.203 174 K C -0.474 175.185 176.600 -1.569 0.000 1.070 174 K CA -0.012 55.497 56.287 -1.296 0.000 1.062 174 K CB 0.629 32.812 32.500 -0.528 0.000 0.814 174 K HN 0.624 nan 8.250 nan 0.000 0.502 175 A N 0.616 122.435 122.820 -1.668 0.000 2.597 175 A HA 0.622 4.944 4.320 0.002 0.000 0.292 175 A C -2.142 175.107 177.584 -0.557 0.000 1.057 175 A CA -0.756 50.702 52.037 -0.966 0.000 0.674 175 A CB 1.166 19.784 19.000 -0.637 0.000 1.278 175 A HN 0.091 nan 8.150 nan 0.000 0.416 176 L N 0.839 121.953 121.223 -0.182 0.000 2.349 176 L HA 0.774 5.115 4.340 0.002 0.000 0.278 176 L C -0.470 176.446 176.870 0.076 0.000 0.996 176 L CA 0.273 55.152 54.840 0.066 0.000 0.825 176 L CB 1.973 44.159 42.059 0.211 0.000 1.243 176 L HN 0.651 nan 8.230 nan 0.000 0.412 177 T N 4.632 119.290 114.554 0.172 0.000 2.767 177 T HA 0.583 4.935 4.350 0.002 0.000 0.284 177 T C -0.640 174.186 174.700 0.210 0.000 0.973 177 T CA -0.280 61.985 62.100 0.275 0.000 0.996 177 T CB 1.146 70.226 68.868 0.353 0.000 0.927 177 T HN 0.366 nan 8.240 nan 0.000 0.456 178 V N 4.646 124.700 119.914 0.233 0.000 2.350 178 V HA 0.470 4.592 4.120 0.002 0.000 0.285 178 V C -0.935 175.328 176.094 0.282 0.000 1.014 178 V CA -0.979 61.445 62.300 0.207 0.000 0.831 178 V CB 0.943 32.858 31.823 0.154 0.000 1.000 178 V HN 0.915 nan 8.190 nan 0.000 0.433 179 W N 8.403 129.777 121.300 0.122 0.000 2.683 179 W HA 0.813 5.474 4.660 0.002 0.000 0.329 179 W C -0.862 175.731 176.519 0.123 0.000 1.037 179 W CA -0.869 56.535 57.345 0.099 0.000 1.232 179 W CB 1.332 30.835 29.460 0.073 0.000 1.390 179 W HN 0.604 nan 8.180 nan 0.000 0.465 180 I N 2.729 122.755 120.570 -0.905 0.000 3.002 180 I HA 0.828 4.999 4.170 0.002 0.000 0.310 180 I C 0.747 176.115 176.117 -1.248 0.000 1.087 180 I CA -1.189 59.594 61.300 -0.862 0.000 1.017 180 I CB 2.170 39.965 38.000 -0.342 0.000 1.226 180 I HN 0.644 nan 8.210 nan 0.000 0.443 181 G N 1.159 109.455 108.800 -0.840 0.000 3.042 181 G HA2 0.063 4.025 3.960 0.002 0.000 0.212 181 G HA3 0.063 4.025 3.960 0.002 0.000 0.212 181 G C -0.020 174.695 174.900 -0.309 0.000 1.166 181 G CA -0.135 44.615 45.100 -0.583 0.000 0.767 181 G HN 0.734 nan 8.290 nan 0.000 0.546 182 D N 0.906 121.155 120.400 -0.252 0.000 2.752 182 D HA 0.392 5.034 4.640 0.002 0.000 0.225 182 D C 0.933 177.174 176.300 -0.099 0.000 1.104 182 D CA 1.931 55.860 54.000 -0.118 0.000 0.832 182 D CB 0.694 41.456 40.800 -0.064 0.000 1.161 182 D HN 0.394 nan 8.370 nan 0.000 0.505 183 G N 0.178 108.958 108.800 -0.034 0.000 2.336 183 G HA2 0.505 4.467 3.960 0.002 0.000 0.286 183 G HA3 0.505 4.467 3.960 0.002 0.000 0.286 183 G C -1.327 173.617 174.900 0.072 0.000 1.269 183 G CA -0.187 44.916 45.100 0.004 0.000 0.873 183 G HN 0.736 nan 8.290 nan 0.000 0.494 184 S N -1.320 114.457 115.700 0.129 0.000 2.627 184 S HA 0.677 5.149 4.470 0.002 0.000 0.283 184 S C -0.323 174.405 174.600 0.214 0.000 1.127 184 S CA -0.734 57.591 58.200 0.208 0.000 0.863 184 S CB 2.265 65.637 63.200 0.286 0.000 1.121 184 S HN 0.423 nan 8.310 nan 0.000 0.479 185 N N -0.583 118.230 118.700 0.189 0.000 2.184 185 N HA 0.422 5.163 4.740 0.002 0.000 0.206 185 N C -1.456 173.782 175.510 -0.455 0.000 1.151 185 N CA 0.165 53.176 53.050 -0.065 0.000 0.878 185 N CB 0.081 38.470 38.487 -0.163 0.000 1.014 185 N HN 0.581 nan 8.380 nan 0.000 0.512 186 F N -0.064 119.936 119.950 0.084 0.000 2.588 186 F HA 0.477 5.005 4.527 0.001 0.000 0.310 186 F C -2.310 173.248 175.800 -0.403 0.000 1.082 186 F CA -2.456 55.454 58.000 -0.149 0.000 0.929 186 F CB 1.793 40.744 39.000 -0.083 0.000 1.254 186 F HN -0.299 nan 8.300 nan 0.000 0.455 187 P HA 0.271 nan 4.420 nan 0.000 0.271 187 P C 0.651 177.831 177.300 -0.201 0.000 1.216 187 P CA 0.992 63.704 63.100 -0.647 0.000 0.776 187 P CB 0.901 32.273 31.700 -0.547 0.000 0.881 188 G N 1.980 110.684 108.800 -0.160 0.000 2.320 188 G HA2 -0.369 3.593 3.960 0.002 0.000 0.242 188 G HA3 -0.369 3.593 3.960 0.002 0.000 0.242 188 G C 1.316 176.155 174.900 -0.102 0.000 1.033 188 G CA 0.540 45.559 45.100 -0.135 0.000 0.620 188 G HN 0.566 nan 8.290 nan 0.000 0.517 189 Q N 0.723 120.503 119.800 -0.034 0.000 2.077 189 Q HA 0.012 4.354 4.340 0.002 0.000 0.206 189 Q C 1.093 177.072 176.000 -0.034 0.000 0.989 189 Q CA 1.908 57.711 55.803 0.000 0.000 0.853 189 Q CB -0.118 28.701 28.738 0.135 0.000 0.907 189 Q HN 0.581 nan 8.270 nan 0.000 0.418 190 S N 0.497 116.174 115.700 -0.038 0.000 2.607 190 S HA 0.299 4.771 4.470 0.002 0.000 0.303 190 S C -0.715 173.769 174.600 -0.193 0.000 1.086 190 S CA -0.901 57.262 58.200 -0.061 0.000 0.995 190 S CB 1.512 64.733 63.200 0.036 0.000 1.084 190 S HN 0.353 nan 8.310 nan 0.000 0.507 191 N N 1.508 120.133 118.700 -0.125 0.000 2.527 191 N HA 0.157 4.898 4.740 0.002 0.000 0.236 191 N C 0.340 175.836 175.510 -0.022 0.000 0.999 191 N CA -0.336 52.625 53.050 -0.149 0.000 0.935 191 N CB -0.006 38.444 38.487 -0.060 0.000 1.132 191 N HN 0.375 nan 8.380 nan 0.000 0.511 192 F N 2.092 122.067 119.950 0.042 0.000 2.048 192 F HA -0.284 4.244 4.527 0.002 0.000 0.296 192 F C 2.473 178.305 175.800 0.052 0.000 1.109 192 F CA 1.578 59.590 58.000 0.019 0.000 1.214 192 F CB -1.351 37.642 39.000 -0.012 0.000 0.963 192 F HN 0.407 nan 8.300 nan 0.000 0.491 193 T N -0.146 114.568 114.554 0.266 0.000 2.708 193 T HA -0.160 4.191 4.350 0.002 0.000 0.266 193 T C 2.087 176.900 174.700 0.189 0.000 1.037 193 T CA 1.549 63.781 62.100 0.220 0.000 1.146 193 T CB -0.258 68.702 68.868 0.154 0.000 0.865 193 T HN 0.188 nan 8.240 nan 0.000 0.435 194 R N 0.965 121.539 120.500 0.124 0.000 2.081 194 R HA 0.044 4.386 4.340 0.002 0.000 0.235 194 R C 2.843 179.212 176.300 0.114 0.000 1.131 194 R CA 1.248 57.401 56.100 0.088 0.000 0.960 194 R CB -0.498 29.829 30.300 0.046 0.000 0.856 194 R HN 0.356 nan 8.270 nan 0.000 0.436 195 A N 0.816 123.719 122.820 0.138 0.000 1.908 195 A HA -0.204 4.117 4.320 0.002 0.000 0.218 195 A C 1.935 179.665 177.584 0.242 0.000 1.181 195 A CA 1.185 53.316 52.037 0.155 0.000 0.627 195 A CB -0.599 18.487 19.000 0.144 0.000 0.818 195 A HN 0.334 nan 8.150 nan 0.000 0.445 196 F N 1.071 121.062 119.950 0.068 0.000 2.186 196 F HA -0.070 4.458 4.527 0.003 0.000 0.299 196 F C 2.132 177.998 175.800 0.109 0.000 1.090 196 F CA 1.652 59.690 58.000 0.064 0.000 1.307 196 F CB -0.520 38.489 39.000 0.014 0.000 1.019 196 F HN 0.403 nan 8.300 nan 0.000 0.489 197 E N -0.181 120.053 120.200 0.057 0.000 2.077 197 E HA -0.222 4.130 4.350 0.002 0.000 0.193 197 E C 2.324 178.897 176.600 -0.045 0.000 0.989 197 E CA 1.277 57.635 56.400 -0.070 0.000 0.800 197 E CB -0.204 29.489 29.700 -0.011 0.000 0.746 197 E HN 0.426 nan 8.360 nan 0.000 0.452 198 R N -0.067 120.454 120.500 0.035 0.000 2.075 198 R HA -0.156 4.185 4.340 0.002 0.000 0.232 198 R C 2.361 178.684 176.300 0.039 0.000 1.126 198 R CA 1.372 57.493 56.100 0.035 0.000 0.963 198 R CB -0.466 29.874 30.300 0.068 0.000 0.858 198 R HN 0.273 nan 8.270 nan 0.000 0.435 199 Y N 1.831 122.116 120.300 -0.026 0.000 2.128 199 Y HA -0.211 4.340 4.550 0.003 0.000 0.284 199 Y C 1.974 177.815 175.900 -0.098 0.000 1.154 199 Y CA 1.504 59.591 58.100 -0.021 0.000 1.149 199 Y CB -0.299 38.210 38.460 0.082 0.000 0.976 199 Y HN -0.060 nan 8.280 nan 0.000 0.505 200 L N -0.811 120.362 121.223 -0.084 0.000 2.042 200 L HA -0.252 4.090 4.340 0.002 0.000 0.210 200 L C 2.842 179.580 176.870 -0.221 0.000 1.076 200 L CA 1.741 56.443 54.840 -0.230 0.000 0.749 200 L CB -0.901 40.940 42.059 -0.364 0.000 0.893 200 L HN 0.267 nan 8.230 nan 0.000 0.432 201 S N -0.472 115.128 115.700 -0.166 0.000 2.383 201 S HA -0.144 4.327 4.470 0.002 0.000 0.227 201 S C 2.085 176.604 174.600 -0.135 0.000 1.026 201 S CA 1.167 59.288 58.200 -0.131 0.000 0.981 201 S CB -0.038 63.107 63.200 -0.091 0.000 0.818 201 S HN 0.432 nan 8.310 nan 0.000 0.472 202 A N 1.760 124.484 122.820 -0.161 0.000 1.898 202 A HA 0.056 4.378 4.320 0.002 0.000 0.216 202 A C 2.242 179.711 177.584 -0.193 0.000 1.181 202 A CA 1.435 53.377 52.037 -0.159 0.000 0.620 202 A CB -0.561 18.342 19.000 -0.161 0.000 0.819 202 A HN 0.536 nan 8.150 nan 0.000 0.442 203 M N -0.265 119.150 119.600 -0.307 0.000 2.213 203 M HA -0.105 4.377 4.480 0.002 0.000 0.263 203 M C 2.422 178.656 176.300 -0.109 0.000 1.062 203 M CA 1.393 56.537 55.300 -0.259 0.000 1.105 203 M CB -1.374 30.988 32.600 -0.397 0.000 1.385 203 M HN 0.510 nan 8.290 nan 0.000 0.417 204 A N 0.176 122.919 122.820 -0.129 0.000 1.933 204 A HA -0.162 4.160 4.320 0.002 0.000 0.218 204 A C 2.073 179.648 177.584 -0.016 0.000 1.175 204 A CA 1.520 53.504 52.037 -0.089 0.000 0.628 204 A CB -0.550 18.377 19.000 -0.123 0.000 0.814 204 A HN 0.559 nan 8.150 nan 0.000 0.444 205 E N -0.230 119.944 120.200 -0.045 0.000 2.047 205 E HA -0.137 4.215 4.350 0.002 0.000 0.191 205 E C 1.917 178.505 176.600 -0.019 0.000 0.987 205 E CA 1.210 57.590 56.400 -0.033 0.000 0.799 205 E CB -0.312 29.357 29.700 -0.052 0.000 0.752 205 E HN 0.693 nan 8.360 nan 0.000 0.449 206 I N 0.439 120.992 120.570 -0.028 0.000 2.226 206 I HA -0.298 3.873 4.170 0.002 0.000 0.245 206 I C 2.464 178.582 176.117 0.002 0.000 1.100 206 I CA 1.190 62.471 61.300 -0.031 0.000 1.374 206 I CB -0.329 37.646 38.000 -0.041 0.000 1.057 206 I HN 0.131 nan 8.210 nan 0.000 0.413 207 Y N 1.877 122.128 120.300 -0.082 0.000 2.207 207 Y HA -0.260 4.291 4.550 0.002 0.000 0.287 207 Y C 2.492 178.352 175.900 -0.067 0.000 1.156 207 Y CA 1.645 59.707 58.100 -0.063 0.000 1.182 207 Y CB -0.178 38.248 38.460 -0.056 0.000 0.979 207 Y HN -0.012 nan 8.280 nan 0.000 0.521 208 K N -0.821 119.662 120.400 0.139 0.000 2.209 208 K HA -0.086 4.236 4.320 0.002 0.000 0.204 208 K C 1.720 178.285 176.600 -0.059 0.000 1.048 208 K CA 1.031 57.351 56.287 0.055 0.000 0.940 208 K CB -0.435 32.081 32.500 0.027 0.000 0.729 208 K HN 0.418 nan 8.250 nan 0.000 0.451 209 G N 0.455 109.194 108.800 -0.101 0.000 3.371 209 G HA2 0.132 4.093 3.960 0.002 0.000 0.248 209 G HA3 0.132 4.093 3.960 0.002 0.000 0.248 209 G C 0.111 174.859 174.900 -0.254 0.000 1.161 209 G CA -0.331 44.672 45.100 -0.162 0.000 0.796 209 G HN 0.021 nan 8.290 nan 0.000 0.539 210 L N 1.209 122.269 121.223 -0.272 0.000 2.305 210 L HA 0.300 4.641 4.340 0.002 0.000 0.281 210 L C -2.035 174.647 176.870 -0.312 0.000 1.085 210 L CA -1.752 52.887 54.840 -0.335 0.000 0.813 210 L CB 1.694 43.526 42.059 -0.379 0.000 1.157 210 L HN -0.058 nan 8.230 nan 0.000 0.436 211 P HA 0.038 nan 4.420 nan 0.000 0.272 211 P C -0.122 177.123 177.300 -0.092 0.000 1.230 211 P CA -0.322 62.618 63.100 -0.266 0.000 0.788 211 P CB 0.649 32.105 31.700 -0.407 0.000 0.949 212 D N 0.517 120.884 120.400 -0.054 0.000 2.371 212 D HA -0.106 4.535 4.640 0.002 0.000 0.221 212 D C 0.729 177.047 176.300 0.030 0.000 0.986 212 D CA 1.029 55.017 54.000 -0.021 0.000 0.899 212 D CB -0.088 40.701 40.800 -0.018 0.000 0.902 212 D HN 0.518 nan 8.370 nan 0.000 0.530 213 D N -1.434 119.023 120.400 0.096 0.000 2.402 213 D HA -0.058 4.584 4.640 0.002 0.000 0.216 213 D C 0.163 176.556 176.300 0.155 0.000 1.128 213 D CA -0.423 53.642 54.000 0.108 0.000 0.833 213 D CB -0.298 40.564 40.800 0.102 0.000 0.971 213 D HN -0.027 nan 8.370 nan 0.000 0.503 214 W N 1.293 122.515 121.300 -0.130 0.000 2.497 214 W HA 0.524 5.185 4.660 0.002 0.000 0.359 214 W C 0.408 176.789 176.519 -0.229 0.000 1.131 214 W CA -0.629 56.612 57.345 -0.173 0.000 1.280 214 W CB 1.301 30.648 29.460 -0.187 0.000 1.319 214 W HN -0.406 nan 8.180 nan 0.000 0.626 215 K N 1.537 121.842 120.400 -0.159 0.000 2.435 215 K HA 0.579 4.900 4.320 0.002 0.000 0.251 215 K C -1.776 174.551 176.600 -0.456 0.000 0.954 215 K CA -1.317 54.765 56.287 -0.342 0.000 0.820 215 K CB 2.380 34.558 32.500 -0.536 0.000 1.292 215 K HN 0.203 nan 8.250 nan 0.000 0.436 216 L N 3.230 124.266 121.223 -0.312 0.000 2.294 216 L HA 0.470 4.811 4.340 0.002 0.000 0.283 216 L C -1.662 175.191 176.870 -0.028 0.000 1.015 216 L CA -0.267 54.482 54.840 -0.152 0.000 0.831 216 L CB 0.313 42.392 42.059 0.035 0.000 1.217 216 L HN 0.361 nan 8.230 nan 0.000 0.420 217 F N 2.830 122.846 119.950 0.110 0.000 2.410 217 F HA 0.603 5.131 4.527 0.002 0.000 0.349 217 F C 0.710 176.587 175.800 0.128 0.000 1.117 217 F CA -0.829 57.234 58.000 0.105 0.000 1.104 217 F CB 1.519 40.557 39.000 0.064 0.000 1.122 217 F HN 0.550 nan 8.300 nan 0.000 0.483 218 S N 1.623 117.537 115.700 0.357 0.000 2.509 218 S HA 0.609 5.081 4.470 0.002 0.000 0.297 218 S C -0.775 173.970 174.600 0.241 0.000 1.118 218 S CA -0.891 57.492 58.200 0.304 0.000 1.074 218 S CB 2.161 65.561 63.200 0.333 0.000 1.038 218 S HN 0.683 nan 8.310 nan 0.000 0.498 219 E N 2.270 122.608 120.200 0.231 0.000 2.191 219 E HA 0.228 4.580 4.350 0.002 0.000 0.263 219 E C -0.513 176.205 176.600 0.197 0.000 0.881 219 E CA -0.754 55.727 56.400 0.136 0.000 0.757 219 E CB 0.713 30.486 29.700 0.122 0.000 1.147 219 E HN 0.921 nan 8.360 nan 0.000 0.414 220 H N 3.111 122.263 119.070 0.137 0.000 2.505 220 H HA 0.525 5.082 4.556 0.002 0.000 0.351 220 H C -0.861 174.507 175.328 0.068 0.000 1.151 220 H CA -0.677 55.417 56.048 0.076 0.000 1.339 220 H CB 1.441 31.220 29.762 0.028 0.000 1.483 220 H HN 0.367 nan 8.280 nan 0.000 0.558 221 K N 2.832 123.270 120.400 0.063 0.000 2.550 221 K HA 0.120 4.442 4.320 0.002 0.000 0.252 221 K C 0.641 177.201 176.600 -0.066 0.000 0.943 221 K CA -0.643 55.551 56.287 -0.155 0.000 0.806 221 K CB 2.645 34.971 32.500 -0.289 0.000 1.289 221 K HN 0.705 nan 8.250 nan 0.000 0.435 222 M N 3.381 122.957 119.600 -0.039 0.000 2.175 222 M HA -0.076 4.405 4.480 0.002 0.000 0.264 222 M C -0.565 175.834 176.300 0.165 0.000 1.063 222 M CA 1.572 56.921 55.300 0.083 0.000 1.119 222 M CB 0.141 32.867 32.600 0.210 0.000 1.377 222 M HN 0.617 nan 8.290 nan 0.000 0.415 223 Y N -2.263 117.996 120.300 -0.068 0.000 2.741 223 Y HA 0.497 5.049 4.550 0.003 0.000 0.339 223 Y C -1.242 174.608 175.900 -0.083 0.000 1.226 223 Y CA -1.669 56.390 58.100 -0.068 0.000 1.072 223 Y CB 0.246 38.728 38.460 0.037 0.000 1.331 223 Y HN 0.334 nan 8.280 nan 0.000 0.453 224 E N 1.829 121.888 120.200 -0.236 0.000 7.510 224 E HA -0.107 4.244 4.350 0.002 0.000 0.317 224 E C -2.434 174.044 176.600 -0.202 0.000 0.733 224 E CA 0.459 56.640 56.400 -0.366 0.000 1.377 224 E CB 0.155 29.740 29.700 -0.191 0.000 0.921 224 E HN 0.648 nan 8.360 nan 0.000 0.263 225 P HA -0.018 nan 4.420 nan 0.000 0.233 225 P C 0.257 177.034 177.300 -0.871 0.000 1.167 225 P CA 1.151 63.980 63.100 -0.452 0.000 0.770 225 P CB 0.192 31.791 31.700 -0.168 0.000 0.837 226 A N -0.143 122.327 122.820 -0.582 0.000 2.366 226 A HA 0.394 4.716 4.320 0.002 0.000 0.272 226 A C -0.123 177.160 177.584 -0.502 0.000 1.135 226 A CA -0.311 51.464 52.037 -0.437 0.000 0.804 226 A CB -0.342 18.553 19.000 -0.175 0.000 1.064 226 A HN -0.021 nan 8.150 nan 0.000 0.499 227 F N 1.300 121.299 119.950 0.081 0.000 2.668 227 F HA 0.228 4.757 4.527 0.003 0.000 0.301 227 F C 0.747 176.587 175.800 0.067 0.000 1.106 227 F CA 0.003 58.047 58.000 0.073 0.000 1.289 227 F CB -0.068 38.948 39.000 0.026 0.000 1.006 227 F HN 0.799 nan 8.300 nan 0.000 0.535 228 Y N -0.250 120.094 120.300 0.074 0.000 2.912 228 Y HA 0.364 4.916 4.550 0.003 0.000 0.250 228 Y C 0.415 176.358 175.900 0.071 0.000 1.073 228 Y CA 0.335 58.468 58.100 0.055 0.000 1.275 228 Y CB 0.351 38.836 38.460 0.041 0.000 1.470 228 Y HN -0.137 nan 8.280 nan 0.000 0.447 229 S N -0.111 115.485 115.700 -0.175 0.000 2.564 229 S HA 0.763 5.234 4.470 0.002 0.000 0.274 229 S C -1.132 173.414 174.600 -0.089 0.000 1.124 229 S CA -0.350 57.705 58.200 -0.242 0.000 0.869 229 S CB 2.136 65.288 63.200 -0.080 0.000 1.105 229 S HN 0.105 nan 8.310 nan 0.000 0.472 230 T N 2.248 116.716 114.554 -0.143 0.000 2.921 230 T HA 0.406 4.758 4.350 0.002 0.000 0.297 230 T C 1.193 175.784 174.700 -0.181 0.000 1.013 230 T CA -0.605 61.416 62.100 -0.132 0.000 0.990 230 T CB 1.612 70.406 68.868 -0.123 0.000 1.023 230 T HN 0.534 nan 8.240 nan 0.000 0.447 231 V N 2.848 122.660 119.914 -0.170 0.000 2.231 231 V HA -0.095 4.027 4.120 0.002 0.000 0.248 231 V C 1.333 177.200 176.094 -0.377 0.000 1.054 231 V CA 1.545 63.703 62.300 -0.237 0.000 1.015 231 V CB -0.251 31.454 31.823 -0.196 0.000 0.638 231 V HN 0.730 nan 8.190 nan 0.000 0.444 232 V N 3.066 122.779 119.914 -0.335 0.000 2.154 232 V HA 0.126 4.248 4.120 0.002 0.000 0.265 232 V C 1.333 177.349 176.094 -0.131 0.000 1.293 232 V CA -0.005 62.134 62.300 -0.268 0.000 1.205 232 V CB 0.502 32.201 31.823 -0.206 0.000 1.306 232 V HN 0.638 nan 8.190 nan 0.000 0.479 233 Q N 2.000 121.689 119.800 -0.185 0.000 2.187 233 Q HA -0.029 4.312 4.340 0.002 0.000 0.199 233 Q C 0.164 176.138 176.000 -0.043 0.000 0.957 233 Q CA 1.565 57.297 55.803 -0.118 0.000 0.857 233 Q CB 0.385 29.009 28.738 -0.190 0.000 0.929 233 Q HN 0.779 nan 8.270 nan 0.000 0.453 234 D N -2.092 118.240 120.400 -0.114 0.000 2.664 234 D HA 0.057 4.699 4.640 0.002 0.000 0.292 234 D C 0.867 176.897 176.300 -0.450 0.000 1.214 234 D CA -0.525 53.364 54.000 -0.185 0.000 0.932 234 D CB -0.834 39.884 40.800 -0.136 0.000 1.420 234 D HN 0.130 nan 8.370 nan 0.000 0.471 235 W N 0.615 121.435 121.300 -0.800 0.000 2.421 235 W HA 0.078 4.739 4.660 0.002 0.000 0.270 235 W C 1.027 177.427 176.519 -0.199 0.000 1.233 235 W CA 1.109 58.097 57.345 -0.595 0.000 1.226 235 W CB -1.342 27.898 29.460 -0.367 0.000 1.121 235 W HN 0.455 nan 8.180 nan 0.000 0.579 236 G N 1.552 109.740 108.800 -1.021 0.000 2.414 236 G HA2 -0.259 3.702 3.960 0.002 0.000 0.215 236 G HA3 -0.259 3.702 3.960 0.002 0.000 0.215 236 G C 1.515 176.165 174.900 -0.416 0.000 1.188 236 G CA 2.147 46.682 45.100 -0.942 0.000 0.783 236 G HN 0.287 nan 8.290 nan 0.000 0.537 237 T N 0.377 114.712 114.554 -0.366 0.000 2.746 237 T HA -0.136 4.216 4.350 0.002 0.000 0.267 237 T C 2.158 176.807 174.700 -0.086 0.000 1.039 237 T CA 1.293 63.210 62.100 -0.305 0.000 1.142 237 T CB -0.350 68.228 68.868 -0.483 0.000 0.866 237 T HN 0.432 nan 8.240 nan 0.000 0.444 238 N N -0.485 118.189 118.700 -0.042 0.000 2.104 238 N HA -0.174 4.568 4.740 0.002 0.000 0.190 238 N C 1.842 177.452 175.510 0.168 0.000 1.024 238 N CA 1.092 54.219 53.050 0.128 0.000 0.853 238 N CB -0.153 38.471 38.487 0.229 0.000 1.008 238 N HN 0.396 nan 8.380 nan 0.000 0.424 239 Y N 1.700 122.019 120.300 0.032 0.000 2.145 239 Y HA -0.127 4.424 4.550 0.002 0.000 0.286 239 Y C 1.982 177.911 175.900 0.048 0.000 1.145 239 Y CA 1.315 59.447 58.100 0.054 0.000 1.148 239 Y CB -0.446 37.989 38.460 -0.042 0.000 0.981 239 Y HN 0.064 nan 8.280 nan 0.000 0.507 240 L N -0.405 120.783 121.223 -0.059 0.000 2.079 240 L HA -0.271 4.070 4.340 0.002 0.000 0.210 240 L C 2.450 179.303 176.870 -0.028 0.000 1.081 240 L CA 1.590 56.392 54.840 -0.064 0.000 0.752 240 L CB -0.640 41.498 42.059 0.132 0.000 0.896 240 L HN 0.301 nan 8.230 nan 0.000 0.433 241 I N -0.139 120.499 120.570 0.114 0.000 2.113 241 I HA -0.300 3.871 4.170 0.002 0.000 0.238 241 I C 2.841 178.975 176.117 0.027 0.000 1.070 241 I CA 1.332 62.720 61.300 0.147 0.000 1.332 241 I CB -0.490 37.693 38.000 0.305 0.000 1.044 241 I HN 0.202 nan 8.210 nan 0.000 0.402 242 A N -0.033 122.797 122.820 0.017 0.000 1.908 242 A HA -0.299 4.022 4.320 0.002 0.000 0.218 242 A C 2.223 179.744 177.584 -0.106 0.000 1.181 242 A CA 1.994 54.039 52.037 0.013 0.000 0.627 242 A CB -0.673 18.380 19.000 0.089 0.000 0.818 242 A HN 0.420 nan 8.150 nan 0.000 0.445 243 Q N -0.487 119.127 119.800 -0.310 0.000 2.124 243 Q HA -0.101 4.241 4.340 0.002 0.000 0.202 243 Q C 2.028 177.918 176.000 -0.185 0.000 0.977 243 Q CA 2.431 58.042 55.803 -0.320 0.000 0.850 243 Q CB -0.709 27.663 28.738 -0.609 0.000 0.901 243 Q HN 0.605 nan 8.270 nan 0.000 0.429 244 T N 0.363 114.812 114.554 -0.175 0.000 2.812 244 T HA -0.009 4.343 4.350 0.002 0.000 0.264 244 T C 1.679 176.253 174.700 -0.210 0.000 1.042 244 T CA 1.055 63.059 62.100 -0.159 0.000 1.140 244 T CB -0.148 68.630 68.868 -0.150 0.000 0.870 244 T HN 0.199 nan 8.240 nan 0.000 0.445 245 L N 0.235 121.318 121.223 -0.234 0.000 2.056 245 L HA 0.207 4.549 4.340 0.002 0.000 0.207 245 L C 1.498 177.948 176.870 -0.701 0.000 1.078 245 L CA 0.861 55.434 54.840 -0.445 0.000 0.749 245 L CB -0.627 41.260 42.059 -0.287 0.000 0.901 245 L HN 0.519 nan 8.230 nan 0.000 0.433 246 G N -2.474 106.141 108.800 -0.309 0.000 2.361 246 G HA2 -0.034 3.927 3.960 0.002 0.000 0.331 246 G HA3 -0.034 3.927 3.960 0.002 0.000 0.331 246 G C -2.602 172.380 174.900 0.137 0.000 1.324 246 G CA -0.592 44.431 45.100 -0.128 0.000 0.984 246 G HN -0.246 nan 8.290 nan 0.000 0.586 247 P HA -0.029 nan 4.420 nan 0.000 0.218 247 P C 1.469 178.897 177.300 0.212 0.000 1.146 247 P CA 1.423 64.634 63.100 0.184 0.000 0.813 247 P CB 0.059 31.849 31.700 0.149 0.000 0.778 248 K N -1.330 119.239 120.400 0.281 0.000 2.444 248 K HA 0.230 4.551 4.320 0.002 0.000 0.193 248 K C 0.672 177.381 176.600 0.181 0.000 1.024 248 K CA -0.098 56.273 56.287 0.141 0.000 1.077 248 K CB 0.192 32.632 32.500 -0.101 0.000 0.833 248 K HN 0.056 nan 8.250 nan 0.000 0.517 249 A N 1.401 124.427 122.820 0.342 0.000 2.292 249 A HA 0.395 4.716 4.320 0.002 0.000 0.319 249 A C -0.559 177.191 177.584 0.278 0.000 1.206 249 A CA -0.460 51.756 52.037 0.298 0.000 0.835 249 A CB 0.607 19.791 19.000 0.307 0.000 1.164 249 A HN 0.100 nan 8.150 nan 0.000 0.505 250 Q N 0.230 120.249 119.800 0.365 0.000 2.605 250 Q HA 0.511 4.853 4.340 0.002 0.000 0.296 250 Q C -1.421 174.807 176.000 0.381 0.000 1.056 250 Q CA -0.830 55.208 55.803 0.392 0.000 0.778 250 Q CB 2.229 31.244 28.738 0.461 0.000 1.497 250 Q HN 0.775 nan 8.270 nan 0.000 0.443 251 C N 1.241 120.709 119.300 0.280 0.000 2.355 251 C HA 0.607 5.068 4.460 0.002 0.000 0.332 251 C C -0.150 174.872 174.990 0.053 0.000 1.255 251 C CA -0.748 58.407 59.018 0.228 0.000 1.792 251 C CB -0.266 27.659 27.740 0.308 0.000 2.300 251 C HN 0.567 nan 8.230 nan 0.000 0.515 252 L N 2.746 123.944 121.223 -0.042 0.000 2.309 252 L HA 0.583 4.925 4.340 0.002 0.000 0.282 252 L C -0.532 176.159 176.870 -0.298 0.000 1.036 252 L CA -0.331 54.328 54.840 -0.302 0.000 0.806 252 L CB 1.409 43.170 42.059 -0.496 0.000 1.220 252 L HN 0.453 nan 8.230 nan 0.000 0.429 253 V N 2.321 121.996 119.914 -0.397 0.000 2.334 253 V HA 0.220 4.341 4.120 0.002 0.000 0.281 253 V C -0.311 175.186 176.094 -0.995 0.000 1.016 253 V CA -0.612 61.397 62.300 -0.484 0.000 0.832 253 V CB 1.471 33.134 31.823 -0.268 0.000 0.999 253 V HN 0.620 nan 8.190 nan 0.000 0.439 254 D N 4.036 123.950 120.400 -0.810 0.000 2.329 254 D HA 0.205 4.846 4.640 0.002 0.000 0.232 254 D C 1.008 176.951 176.300 -0.595 0.000 1.088 254 D CA -0.382 53.103 54.000 -0.859 0.000 0.835 254 D CB 1.921 41.998 40.800 -1.204 0.000 1.078 254 D HN 0.449 nan 8.370 nan 0.000 0.495 255 L N 3.843 124.760 121.223 -0.510 0.000 2.010 255 L HA -0.173 4.168 4.340 0.002 0.000 0.219 255 L C 1.916 178.840 176.870 0.090 0.000 1.077 255 L CA 2.236 57.039 54.840 -0.062 0.000 0.773 255 L CB -0.186 41.956 42.059 0.139 0.000 0.892 255 L HN 0.593 nan 8.230 nan 0.000 0.436 256 G N -2.924 105.861 108.800 -0.025 0.000 3.124 256 G HA2 -0.093 3.868 3.960 0.002 0.000 0.212 256 G HA3 -0.093 3.868 3.960 0.002 0.000 0.212 256 G C 0.702 175.696 174.900 0.157 0.000 1.181 256 G CA -0.018 45.130 45.100 0.079 0.000 0.803 256 G HN 0.650 nan 8.290 nan 0.000 0.529 257 H N -0.697 118.302 119.070 -0.118 0.000 2.519 257 H HA 0.196 4.754 4.556 0.003 0.000 0.289 257 H C -0.032 175.074 175.328 -0.370 0.000 1.040 257 H CA -0.512 55.355 56.048 -0.302 0.000 1.165 257 H CB 0.465 29.943 29.762 -0.474 0.000 1.462 257 H HN 0.405 nan 8.280 nan 0.000 0.555 258 H N -0.375 118.804 119.070 0.182 0.000 2.651 258 H HA 0.500 5.058 4.556 0.002 0.000 0.353 258 H C -0.041 175.390 175.328 0.171 0.000 1.178 258 H CA -0.552 55.606 56.048 0.184 0.000 1.224 258 H CB 1.013 30.867 29.762 0.154 0.000 1.702 258 H HN 0.239 nan 8.280 nan 0.000 0.550 259 A N 1.702 124.684 122.820 0.271 0.000 2.448 259 A HA 0.250 4.571 4.320 0.002 0.000 0.239 259 A C -2.159 175.528 177.584 0.170 0.000 1.080 259 A CA -1.043 51.111 52.037 0.195 0.000 0.779 259 A CB -0.617 18.464 19.000 0.135 0.000 1.026 259 A HN 0.536 nan 8.150 nan 0.000 0.499 260 P HA 0.074 nan 4.420 nan 0.000 0.265 260 P C -0.083 177.266 177.300 0.080 0.000 1.193 260 P CA 0.597 63.761 63.100 0.106 0.000 0.765 260 P CB 0.211 31.965 31.700 0.089 0.000 0.823 261 N N -1.125 117.614 118.700 0.065 0.000 2.828 261 N HA -0.135 4.606 4.740 0.002 0.000 0.248 261 N C -0.435 175.097 175.510 0.037 0.000 1.044 261 N CA 1.146 54.221 53.050 0.043 0.000 0.851 261 N CB -2.359 36.150 38.487 0.036 0.000 1.136 261 N HN 0.382 nan 8.380 nan 0.000 0.572 262 T N 1.500 116.087 114.554 0.056 0.000 2.946 262 T HA -0.019 4.332 4.350 0.002 0.000 0.311 262 T C 0.826 175.511 174.700 -0.026 0.000 1.063 262 T CA -0.096 62.028 62.100 0.039 0.000 1.139 262 T CB 0.631 69.553 68.868 0.089 0.000 0.994 262 T HN 0.149 nan 8.240 nan 0.000 0.547 263 N N 3.020 121.689 118.700 -0.051 0.000 2.555 263 N HA 0.123 4.864 4.740 0.002 0.000 0.244 263 N C 1.016 176.424 175.510 -0.170 0.000 1.114 263 N CA -0.193 52.802 53.050 -0.093 0.000 0.963 263 N CB -0.009 38.429 38.487 -0.081 0.000 1.276 263 N HN 0.559 nan 8.380 nan 0.000 0.510 264 I N 1.810 122.261 120.570 -0.198 0.000 2.315 264 I HA -0.233 3.938 4.170 0.002 0.000 0.248 264 I C 2.215 178.198 176.117 -0.224 0.000 1.117 264 I CA 0.751 61.877 61.300 -0.290 0.000 1.404 264 I CB -0.020 37.822 38.000 -0.263 0.000 1.071 264 I HN 0.523 nan 8.210 nan 0.000 0.419 265 E N 1.574 121.659 120.200 -0.193 0.000 2.153 265 E HA -0.307 4.045 4.350 0.002 0.000 0.194 265 E C 2.114 178.582 176.600 -0.219 0.000 0.988 265 E CA 1.449 57.723 56.400 -0.211 0.000 0.811 265 E CB -0.699 28.866 29.700 -0.225 0.000 0.746 265 E HN 0.576 nan 8.360 nan 0.000 0.466 266 M N 0.827 120.293 119.600 -0.223 0.000 2.175 266 M HA -0.068 4.414 4.480 0.002 0.000 0.264 266 M C 2.261 178.340 176.300 -0.367 0.000 1.063 266 M CA 1.280 56.437 55.300 -0.239 0.000 1.119 266 M CB -0.059 32.425 32.600 -0.193 0.000 1.377 266 M HN 0.013 nan 8.290 nan 0.000 0.415 267 I N -0.318 119.966 120.570 -0.478 0.000 2.226 267 I HA -0.265 3.906 4.170 0.002 0.000 0.245 267 I C 2.188 178.012 176.117 -0.488 0.000 1.100 267 I CA 1.007 61.832 61.300 -0.792 0.000 1.374 267 I CB -0.441 37.112 38.000 -0.746 0.000 1.057 267 I HN 0.168 nan 8.210 nan 0.000 0.413 268 V N 1.084 120.846 119.914 -0.253 0.000 2.295 268 V HA -0.309 3.813 4.120 0.002 0.000 0.246 268 V C 2.740 178.753 176.094 -0.134 0.000 1.049 268 V CA 2.033 64.267 62.300 -0.110 0.000 1.024 268 V CB -1.079 30.689 31.823 -0.092 0.000 0.648 268 V HN 0.499 nan 8.190 nan 0.000 0.447 269 A N -0.047 122.662 122.820 -0.184 0.000 1.877 269 A HA -0.207 4.114 4.320 0.002 0.000 0.216 269 A C 2.378 179.890 177.584 -0.121 0.000 1.186 269 A CA 1.612 53.553 52.037 -0.160 0.000 0.620 269 A CB -0.488 18.418 19.000 -0.158 0.000 0.822 269 A HN 0.402 nan 8.150 nan 0.000 0.443 270 R N -0.369 120.023 120.500 -0.179 0.000 2.080 270 R HA -0.099 4.242 4.340 0.002 0.000 0.236 270 R C 2.150 178.496 176.300 0.076 0.000 1.137 270 R CA 1.491 57.541 56.100 -0.083 0.000 0.943 270 R CB -1.174 28.902 30.300 -0.373 0.000 0.846 270 R HN 0.599 nan 8.270 nan 0.000 0.431 271 L N 0.390 121.609 121.223 -0.005 0.000 2.083 271 L HA -0.169 4.173 4.340 0.002 0.000 0.209 271 L C 2.515 179.499 176.870 0.190 0.000 1.083 271 L CA 1.142 56.086 54.840 0.173 0.000 0.752 271 L CB -0.420 41.741 42.059 0.170 0.000 0.899 271 L HN 0.137 nan 8.230 nan 0.000 0.433 272 I N -0.618 119.993 120.570 0.068 0.000 2.179 272 I HA -0.341 3.831 4.170 0.002 0.000 0.242 272 I C 2.712 178.811 176.117 -0.030 0.000 1.088 272 I CA 1.373 62.655 61.300 -0.031 0.000 1.357 272 I CB -0.370 37.464 38.000 -0.276 0.000 1.051 272 I HN 0.387 nan 8.210 nan 0.000 0.409 273 Q N 0.821 120.602 119.800 -0.031 0.000 2.152 273 Q HA -0.216 4.126 4.340 0.002 0.000 0.206 273 Q C 1.484 177.363 176.000 -0.202 0.000 0.985 273 Q CA 1.893 57.623 55.803 -0.122 0.000 0.863 273 Q CB -0.008 28.663 28.738 -0.112 0.000 0.904 273 Q HN 0.473 nan 8.270 nan 0.000 0.422 274 F N -0.671 119.300 119.950 0.036 0.000 2.639 274 F HA 0.308 4.837 4.527 0.003 0.000 0.300 274 F C 1.150 177.061 175.800 0.184 0.000 1.109 274 F CA 0.290 58.353 58.000 0.104 0.000 1.335 274 F CB 0.751 39.792 39.000 0.070 0.000 1.014 274 F HN 0.170 nan 8.300 nan 0.000 0.537 275 G N 1.098 110.046 108.800 0.247 0.000 2.341 275 G HA2 -0.322 3.640 3.960 0.002 0.000 0.292 275 G HA3 -0.322 3.640 3.960 0.002 0.000 0.292 275 G C 0.932 176.020 174.900 0.313 0.000 1.021 275 G CA 0.252 45.503 45.100 0.253 0.000 0.905 275 G HN 0.251 nan 8.290 nan 0.000 0.508 276 K N -0.994 119.619 120.400 0.355 0.000 2.536 276 K HA 0.249 4.570 4.320 0.002 0.000 0.203 276 K C 0.487 177.275 176.600 0.313 0.000 1.063 276 K CA -0.540 55.961 56.287 0.358 0.000 1.063 276 K CB 0.693 33.469 32.500 0.460 0.000 0.843 276 K HN 0.387 nan 8.250 nan 0.000 0.521 277 L N 1.215 122.615 121.223 0.295 0.000 2.334 277 L HA 0.292 4.634 4.340 0.002 0.000 0.286 277 L C 1.162 178.126 176.870 0.156 0.000 1.108 277 L CA 0.212 55.199 54.840 0.245 0.000 0.875 277 L CB 0.719 42.977 42.059 0.332 0.000 1.246 277 L HN 0.220 nan 8.230 nan 0.000 0.439 278 G N 2.957 111.768 108.800 0.018 0.000 2.403 278 G HA2 0.389 4.351 3.960 0.002 0.000 0.216 278 G HA3 0.389 4.351 3.960 0.002 0.000 0.216 278 G C 0.571 175.141 174.900 -0.549 0.000 1.154 278 G CA 0.660 45.619 45.100 -0.235 0.000 0.784 278 G HN 0.956 nan 8.290 nan 0.000 0.538 279 G N -1.996 106.555 108.800 -0.415 0.000 2.328 279 G HA2 0.410 4.371 3.960 0.002 0.000 0.295 279 G HA3 0.410 4.371 3.960 0.002 0.000 0.295 279 G C -2.097 172.751 174.900 -0.087 0.000 1.413 279 G CA -0.906 44.029 45.100 -0.274 0.000 0.817 279 G HN 0.164 nan 8.290 nan 0.000 0.546 280 F N 0.734 120.644 119.950 -0.067 0.000 2.507 280 F HA 0.612 5.141 4.527 0.002 0.000 0.325 280 F C 0.136 175.754 175.800 -0.303 0.000 1.116 280 F CA -0.601 57.207 58.000 -0.319 0.000 0.930 280 F CB 1.871 40.480 39.000 -0.651 0.000 1.146 280 F HN 0.468 nan 8.300 nan 0.000 0.447 281 H N 6.242 124.884 119.070 -0.714 0.000 2.597 281 H HA 0.250 4.807 4.556 0.002 0.000 0.303 281 H C -0.901 174.177 175.328 -0.415 0.000 1.057 281 H CA -0.717 55.086 56.048 -0.408 0.000 1.261 281 H CB 0.771 30.316 29.762 -0.361 0.000 1.397 281 H HN 0.394 nan 8.280 nan 0.000 0.461 282 F N 3.752 123.813 119.950 0.185 0.000 2.399 282 F HA 0.179 4.708 4.527 0.002 0.000 0.342 282 F C 0.937 176.795 175.800 0.097 0.000 1.106 282 F CA -0.035 58.094 58.000 0.216 0.000 1.196 282 F CB 0.630 39.775 39.000 0.240 0.000 1.163 282 F HN 0.683 nan 8.300 nan 0.000 0.547 283 N N -0.113 118.776 118.700 0.316 0.000 3.856 283 N HA 0.171 4.913 4.740 0.002 0.000 0.237 283 N C -2.297 173.319 175.510 0.177 0.000 1.351 283 N CA -0.959 52.199 53.050 0.180 0.000 0.805 283 N CB 1.559 40.087 38.487 0.068 0.000 1.487 283 N HN 0.401 nan 8.380 nan 0.000 0.431 284 D N -0.576 119.902 120.400 0.129 0.000 2.531 284 D HA 0.740 5.382 4.640 0.002 0.000 0.244 284 D C -1.290 175.064 176.300 0.090 0.000 1.090 284 D CA 0.092 54.163 54.000 0.120 0.000 0.989 284 D CB 2.345 43.215 40.800 0.117 0.000 1.433 284 D HN 0.766 nan 8.370 nan 0.000 0.492 285 S N -0.336 115.410 115.700 0.077 0.000 2.595 285 S HA 0.392 4.864 4.470 0.002 0.000 0.270 285 S C -0.146 174.454 174.600 -0.000 0.000 1.145 285 S CA -0.753 57.484 58.200 0.063 0.000 0.825 285 S CB 2.257 65.509 63.200 0.086 0.000 1.107 285 S HN 0.479 nan 8.310 nan 0.000 0.461 286 K N -0.783 119.571 120.400 -0.076 0.000 2.493 286 K HA 0.333 4.655 4.320 0.002 0.000 0.201 286 K C 0.281 176.618 176.600 -0.438 0.000 1.355 286 K CA 0.011 56.098 56.287 -0.334 0.000 0.953 286 K CB 0.111 32.247 32.500 -0.607 0.000 1.316 286 K HN 0.662 nan 8.250 nan 0.000 0.522 287 Y N -0.543 119.817 120.300 0.100 0.000 2.447 287 Y HA 0.395 4.946 4.550 0.003 0.000 0.286 287 Y C 1.525 177.520 175.900 0.158 0.000 1.153 287 Y CA 0.451 58.620 58.100 0.115 0.000 1.241 287 Y CB 0.241 38.766 38.460 0.107 0.000 1.284 287 Y HN 0.129 nan 8.280 nan 0.000 0.520 288 G N -0.992 108.008 108.800 0.332 0.000 3.310 288 G HA2 0.166 4.128 3.960 0.002 0.000 0.174 288 G HA3 0.166 4.128 3.960 0.002 0.000 0.174 288 G C -1.316 173.678 174.900 0.156 0.000 1.097 288 G CA -0.270 45.003 45.100 0.289 0.000 0.795 288 G HN -0.031 nan 8.290 nan 0.000 0.670 289 D N 0.697 121.125 120.400 0.047 0.000 2.631 289 D HA 0.282 4.923 4.640 0.002 0.000 0.227 289 D C 0.391 176.724 176.300 0.055 0.000 1.146 289 D CA -0.351 53.671 54.000 0.037 0.000 1.009 289 D CB 0.179 40.946 40.800 -0.055 0.000 1.057 289 D HN 0.123 nan 8.370 nan 0.000 0.509 290 D N 1.282 121.741 120.400 0.098 0.000 2.264 290 D HA -0.115 4.526 4.640 0.002 0.000 0.208 290 D C 0.296 176.634 176.300 0.063 0.000 0.966 290 D CA 0.428 54.493 54.000 0.109 0.000 0.864 290 D CB 0.013 40.905 40.800 0.153 0.000 0.933 290 D HN 0.433 nan 8.370 nan 0.000 0.499 291 D N -0.224 120.199 120.400 0.038 0.000 2.837 291 D HA -0.182 4.459 4.640 0.002 0.000 0.230 291 D C 0.067 176.363 176.300 -0.007 0.000 1.152 291 D CA 0.364 54.364 54.000 -0.000 0.000 0.736 291 D CB -1.407 39.377 40.800 -0.027 0.000 1.084 291 D HN 0.322 nan 8.370 nan 0.000 0.429 292 L N 0.129 121.377 121.223 0.042 0.000 2.475 292 L HA 0.189 4.530 4.340 0.002 0.000 0.253 292 L C 0.969 177.891 176.870 0.087 0.000 1.198 292 L CA -0.551 54.327 54.840 0.063 0.000 0.814 292 L CB 0.359 42.470 42.059 0.087 0.000 1.134 292 L HN -0.195 nan 8.230 nan 0.000 0.478 293 D N 1.213 121.685 120.400 0.120 0.000 2.533 293 D HA 0.193 4.834 4.640 0.002 0.000 0.236 293 D C 0.153 176.526 176.300 0.121 0.000 1.137 293 D CA 0.259 54.342 54.000 0.138 0.000 0.867 293 D CB 0.587 41.461 40.800 0.122 0.000 1.170 293 D HN 0.588 nan 8.370 nan 0.000 0.474 294 A N 2.125 125.026 122.820 0.135 0.000 2.565 294 A HA 0.436 4.757 4.320 0.002 0.000 0.237 294 A C 1.676 179.333 177.584 0.122 0.000 1.053 294 A CA 0.405 52.535 52.037 0.154 0.000 0.755 294 A CB -0.266 18.841 19.000 0.178 0.000 0.980 294 A HN 0.991 nan 8.150 nan 0.000 0.506 295 G N 0.876 109.759 108.800 0.138 0.000 2.189 295 G HA2 -0.089 3.872 3.960 0.002 0.000 0.267 295 G HA3 -0.089 3.872 3.960 0.002 0.000 0.267 295 G C 1.127 176.088 174.900 0.101 0.000 0.975 295 G CA 1.190 46.365 45.100 0.125 0.000 0.644 295 G HN 2.057 nan 8.290 nan 0.000 0.537 296 A N -0.609 122.266 122.820 0.091 0.000 2.119 296 A HA 0.444 4.765 4.320 0.002 0.000 0.217 296 A C 2.170 179.795 177.584 0.070 0.000 1.153 296 A CA 1.843 53.925 52.037 0.075 0.000 0.692 296 A CB -0.140 18.905 19.000 0.076 0.000 0.799 296 A HN 0.523 nan 8.150 nan 0.000 0.458 297 I N -1.587 119.027 120.570 0.073 0.000 3.443 297 I HA 0.148 4.320 4.170 0.002 0.000 0.277 297 I C 0.267 176.421 176.117 0.062 0.000 1.169 297 I CA 0.720 62.053 61.300 0.054 0.000 1.419 297 I CB -0.687 37.334 38.000 0.034 0.000 1.331 297 I HN 0.219 nan 8.210 nan 0.000 0.458 298 E N 2.511 122.761 120.200 0.084 0.000 3.108 298 E HA 0.192 4.544 4.350 0.002 0.000 0.228 298 E C -1.812 174.874 176.600 0.143 0.000 1.176 298 E CA -1.399 55.062 56.400 0.101 0.000 0.881 298 E CB 1.693 31.441 29.700 0.079 0.000 1.354 298 E HN 0.128 nan 8.360 nan 0.000 0.400 299 P HA -0.206 nan 4.420 nan 0.000 0.220 299 P C 1.136 178.624 177.300 0.312 0.000 1.148 299 P CA 0.947 64.196 63.100 0.248 0.000 0.803 299 P CB 0.260 32.119 31.700 0.264 0.000 0.782 300 Y N 1.910 122.217 120.300 0.012 0.000 2.220 300 Y HA -0.080 4.472 4.550 0.002 0.000 0.291 300 Y C 2.877 178.753 175.900 -0.039 0.000 1.129 300 Y CA 1.180 59.102 58.100 -0.297 0.000 1.161 300 Y CB -0.879 37.310 38.460 -0.452 0.000 0.997 300 Y HN -0.230 nan 8.280 nan 0.000 0.522 301 R N -0.216 120.286 120.500 0.003 0.000 2.105 301 R HA -0.201 4.141 4.340 0.002 0.000 0.239 301 R C 2.169 178.450 176.300 -0.031 0.000 1.135 301 R CA 1.732 57.791 56.100 -0.067 0.000 0.967 301 R CB -0.639 29.665 30.300 0.008 0.000 0.861 301 R HN 0.432 nan 8.270 nan 0.000 0.442 302 L N 0.375 121.653 121.223 0.092 0.000 2.046 302 L HA -0.113 4.228 4.340 0.002 0.000 0.208 302 L C 1.992 178.980 176.870 0.198 0.000 1.077 302 L CA 1.681 56.621 54.840 0.166 0.000 0.747 302 L CB -0.723 41.477 42.059 0.234 0.000 0.896 302 L HN 0.267 nan 8.230 nan 0.000 0.432 303 F N -0.424 119.551 119.950 0.041 0.000 2.134 303 F HA -0.179 4.349 4.527 0.002 0.000 0.299 303 F C 1.972 177.718 175.800 -0.090 0.000 1.097 303 F CA 1.656 59.679 58.000 0.038 0.000 1.264 303 F CB -0.352 38.691 39.000 0.073 0.000 1.001 303 F HN 0.043 nan 8.300 nan 0.000 0.479 304 L N -0.460 120.515 121.223 -0.413 0.000 2.131 304 L HA -0.193 4.148 4.340 0.002 0.000 0.210 304 L C 2.387 179.007 176.870 -0.417 0.000 1.092 304 L CA 0.825 55.336 54.840 -0.549 0.000 0.759 304 L CB -0.825 40.953 42.059 -0.469 0.000 0.903 304 L HN 0.078 nan 8.230 nan 0.000 0.435 305 V N -0.798 118.917 119.914 -0.332 0.000 2.358 305 V HA -0.256 3.866 4.120 0.002 0.000 0.246 305 V C 2.180 178.009 176.094 -0.441 0.000 1.047 305 V CA 1.734 63.784 62.300 -0.416 0.000 1.035 305 V CB -0.485 30.993 31.823 -0.575 0.000 0.658 305 V HN 0.229 nan 8.190 nan 0.000 0.452 306 F N 0.793 120.552 119.950 -0.319 0.000 2.325 306 F HA -0.084 4.444 4.527 0.002 0.000 0.299 306 F C 2.237 177.864 175.800 -0.289 0.000 1.090 306 F CA 1.549 59.406 58.000 -0.238 0.000 1.392 306 F CB -0.554 38.330 39.000 -0.194 0.000 1.053 306 F HN 0.244 nan 8.300 nan 0.000 0.521 307 N N 0.320 118.815 118.700 -0.342 0.000 2.166 307 N HA -0.184 4.558 4.740 0.002 0.000 0.186 307 N C 1.728 177.108 175.510 -0.217 0.000 1.019 307 N CA 1.481 54.299 53.050 -0.387 0.000 0.856 307 N CB -0.078 38.047 38.487 -0.604 0.000 0.993 307 N HN 0.051 nan 8.380 nan 0.000 0.426 308 E N 0.243 120.309 120.200 -0.223 0.000 2.107 308 E HA -0.064 4.287 4.350 0.002 0.000 0.191 308 E C 2.099 178.626 176.600 -0.122 0.000 0.982 308 E CA 0.462 56.755 56.400 -0.179 0.000 0.809 308 E CB -0.268 29.312 29.700 -0.201 0.000 0.756 308 E HN 0.479 nan 8.360 nan 0.000 0.459 309 L N 0.246 121.429 121.223 -0.065 0.000 2.017 309 L HA -0.143 4.199 4.340 0.002 0.000 0.208 309 L C 2.479 179.453 176.870 0.173 0.000 1.073 309 L CA 0.867 55.779 54.840 0.120 0.000 0.745 309 L CB -0.529 41.625 42.059 0.158 0.000 0.894 309 L HN -0.015 nan 8.230 nan 0.000 0.432 310 V N -0.184 119.812 119.914 0.137 0.000 2.515 310 V HA -0.267 3.855 4.120 0.002 0.000 0.250 310 V C 2.056 178.166 176.094 0.026 0.000 1.058 310 V CA 1.920 64.289 62.300 0.115 0.000 1.064 310 V CB -0.448 31.404 31.823 0.049 0.000 0.675 310 V HN 0.458 nan 8.190 nan 0.000 0.461 311 D N 0.385 120.763 120.400 -0.036 0.000 2.183 311 D HA -0.086 4.555 4.640 0.002 0.000 0.203 311 D C 2.133 178.381 176.300 -0.086 0.000 0.969 311 D CA 1.193 55.154 54.000 -0.065 0.000 0.842 311 D CB -0.057 40.687 40.800 -0.093 0.000 0.957 311 D HN 0.354 nan 8.370 nan 0.000 0.484 312 A N 0.374 123.114 122.820 -0.133 0.000 1.940 312 A HA -0.212 4.110 4.320 0.002 0.000 0.219 312 A C 2.044 179.556 177.584 -0.119 0.000 1.176 312 A CA 1.664 53.555 52.037 -0.243 0.000 0.631 312 A CB -0.537 18.104 19.000 -0.598 0.000 0.814 312 A HN 0.352 nan 8.150 nan 0.000 0.446 313 E N -0.304 119.893 120.200 -0.004 0.000 2.028 313 E HA -0.011 4.341 4.350 0.002 0.000 0.190 313 E C 2.334 178.943 176.600 0.015 0.000 0.984 313 E CA 0.797 57.226 56.400 0.049 0.000 0.800 313 E CB -0.322 29.443 29.700 0.109 0.000 0.758 313 E HN 0.577 nan 8.360 nan 0.000 0.448 314 A N 1.440 124.261 122.820 0.002 0.000 2.024 314 A HA -0.183 4.139 4.320 0.002 0.000 0.220 314 A C 2.015 179.586 177.584 -0.022 0.000 1.164 314 A CA 1.293 53.325 52.037 -0.009 0.000 0.643 314 A CB -0.383 18.607 19.000 -0.017 0.000 0.806 314 A HN 0.044 nan 8.150 nan 0.000 0.451 315 R N -1.534 118.942 120.500 -0.040 0.000 2.313 315 R HA 0.183 4.525 4.340 0.002 0.000 0.199 315 R C 1.196 177.473 176.300 -0.038 0.000 0.958 315 R CA 0.560 56.631 56.100 -0.049 0.000 1.047 315 R CB -0.130 30.124 30.300 -0.078 0.000 0.955 315 R HN 0.681 nan 8.270 nan 0.000 0.481 316 G N 0.932 109.719 108.800 -0.022 0.000 2.176 316 G HA2 -0.247 3.714 3.960 0.002 0.000 0.252 316 G HA3 -0.247 3.714 3.960 0.002 0.000 0.252 316 G C 0.113 175.011 174.900 -0.004 0.000 1.024 316 G CA 0.085 45.184 45.100 -0.003 0.000 0.755 316 G HN 0.143 nan 8.290 nan 0.000 0.507 317 V N 0.870 120.766 119.914 -0.031 0.000 2.599 317 V HA 0.247 4.368 4.120 0.002 0.000 0.300 317 V C 0.741 176.863 176.094 0.047 0.000 1.034 317 V CA 0.124 62.404 62.300 -0.034 0.000 1.115 317 V CB 1.027 32.761 31.823 -0.148 0.000 0.934 317 V HN 0.302 nan 8.190 nan 0.000 0.485 318 K N 2.944 123.387 120.400 0.071 0.000 2.123 318 K HA 0.560 4.881 4.320 0.002 0.000 0.259 318 K C 1.100 177.810 176.600 0.183 0.000 0.960 318 K CA 0.100 56.459 56.287 0.120 0.000 0.872 318 K CB 1.259 33.814 32.500 0.092 0.000 1.079 318 K HN 0.998 nan 8.250 nan 0.000 0.440 319 G N 1.456 110.406 108.800 0.250 0.000 2.168 319 G HA2 -0.293 3.668 3.960 0.002 0.000 0.263 319 G HA3 -0.293 3.668 3.960 0.002 0.000 0.263 319 G C -0.194 174.958 174.900 0.420 0.000 0.977 319 G CA 0.077 45.373 45.100 0.326 0.000 0.659 319 G HN 0.486 nan 8.290 nan 0.000 0.533 320 F N 2.536 122.536 119.950 0.084 0.000 2.468 320 F HA 0.601 5.130 4.527 0.002 0.000 0.356 320 F C 0.427 176.061 175.800 -0.278 0.000 1.167 320 F CA -1.086 56.899 58.000 -0.024 0.000 1.135 320 F CB 0.082 39.049 39.000 -0.054 0.000 1.197 320 F HN 0.192 nan 8.300 nan 0.000 0.569 321 H N 5.417 124.277 119.070 -0.351 0.000 2.514 321 H HA 0.257 4.814 4.556 0.002 0.000 0.226 321 H C -2.309 172.759 175.328 -0.434 0.000 1.421 321 H CA -1.507 54.323 56.048 -0.363 0.000 1.394 321 H CB -0.072 29.606 29.762 -0.141 0.000 1.701 321 H HN 0.401 nan 8.280 nan 0.000 0.515 322 P HA 0.146 nan 4.420 nan 0.000 0.268 322 P C -0.234 176.709 177.300 -0.595 0.000 1.205 322 P CA -0.287 62.460 63.100 -0.588 0.000 0.771 322 P CB 1.141 32.434 31.700 -0.677 0.000 0.858 323 A N 4.012 126.607 122.820 -0.375 0.000 2.650 323 A HA 0.244 4.566 4.320 0.002 0.000 0.320 323 A C 0.251 177.748 177.584 -0.145 0.000 1.466 323 A CA -0.534 51.376 52.037 -0.211 0.000 1.099 323 A CB -0.661 18.359 19.000 0.034 0.000 1.136 323 A HN 0.534 nan 8.150 nan 0.000 0.532 324 H N 1.797 120.905 119.070 0.062 0.000 2.652 324 H HA 0.481 5.038 4.556 0.002 0.000 0.349 324 H C -0.042 175.404 175.328 0.198 0.000 1.099 324 H CA 0.110 56.283 56.048 0.209 0.000 1.417 324 H CB 1.178 31.179 29.762 0.398 0.000 1.457 324 H HN 0.734 nan 8.280 nan 0.000 0.568 325 M N 2.795 122.612 119.600 0.362 0.000 2.520 325 M HA 0.380 4.862 4.480 0.002 0.000 0.283 325 M C -1.492 174.876 176.300 0.113 0.000 1.237 325 M CA -0.702 54.675 55.300 0.129 0.000 0.885 325 M CB 2.332 34.872 32.600 -0.100 0.000 1.727 325 M HN 0.421 nan 8.290 nan 0.000 0.468 326 I N 2.471 123.065 120.570 0.040 0.000 2.365 326 I HA 0.279 4.451 4.170 0.002 0.000 0.291 326 I C -0.762 175.284 176.117 -0.119 0.000 1.004 326 I CA -0.114 61.218 61.300 0.053 0.000 1.311 326 I CB 1.141 39.169 38.000 0.047 0.000 1.401 326 I HN 0.525 nan 8.210 nan 0.000 0.491 327 D N 6.807 127.165 120.400 -0.070 0.000 2.358 327 D HA 0.345 4.986 4.640 0.002 0.000 0.253 327 D C -0.990 175.297 176.300 -0.021 0.000 1.288 327 D CA -0.245 53.720 54.000 -0.058 0.000 0.950 327 D CB 0.855 41.635 40.800 -0.033 0.000 1.197 327 D HN 0.502 nan 8.370 nan 0.000 0.550 328 Q N 0.479 120.238 119.800 -0.069 0.000 2.544 328 Q HA 0.608 4.950 4.340 0.002 0.000 0.291 328 Q C -1.134 174.659 176.000 -0.345 0.000 1.068 328 Q CA -1.158 54.545 55.803 -0.166 0.000 0.785 328 Q CB 2.315 30.966 28.738 -0.146 0.000 1.481 328 Q HN 0.203 nan 8.270 nan 0.000 0.430 329 S N -0.150 115.303 115.700 -0.411 0.000 2.519 329 S HA 0.453 4.925 4.470 0.002 0.000 0.309 329 S C -1.727 172.580 174.600 -0.489 0.000 1.100 329 S CA -0.541 57.451 58.200 -0.347 0.000 1.059 329 S CB 0.351 63.499 63.200 -0.086 0.000 1.008 329 S HN 0.591 nan 8.310 nan 0.000 0.478 330 H N 4.002 123.106 119.070 0.057 0.000 2.683 330 H HA 0.405 4.962 4.556 0.003 0.000 0.270 330 H C 0.428 175.802 175.328 0.076 0.000 1.201 330 H CA -0.798 55.283 56.048 0.055 0.000 1.277 330 H CB 0.570 30.351 29.762 0.030 0.000 1.400 330 H HN 0.486 nan 8.280 nan 0.000 0.504 331 N N 1.599 120.384 118.700 0.143 0.000 2.395 331 N HA -0.060 4.681 4.740 0.002 0.000 0.175 331 N C 1.040 176.653 175.510 0.171 0.000 1.029 331 N CA 0.741 53.888 53.050 0.161 0.000 0.897 331 N CB 0.761 39.344 38.487 0.160 0.000 0.991 331 N HN 0.492 nan 8.380 nan 0.000 0.441 332 V N -2.422 117.574 119.914 0.137 0.000 3.017 332 V HA 0.472 4.594 4.120 0.002 0.000 0.354 332 V C -0.033 176.112 176.094 0.085 0.000 1.389 332 V CA -0.236 62.122 62.300 0.096 0.000 1.163 332 V CB -0.244 31.615 31.823 0.060 0.000 1.178 332 V HN 0.172 nan 8.190 nan 0.000 0.547 333 T N -3.881 110.737 114.554 0.105 0.000 2.787 333 T HA 0.438 4.789 4.350 0.002 0.000 0.297 333 T C -1.266 173.478 174.700 0.073 0.000 1.221 333 T CA -0.321 61.827 62.100 0.079 0.000 1.006 333 T CB 1.990 70.899 68.868 0.067 0.000 1.328 333 T HN 0.166 nan 8.240 nan 0.000 0.509 334 D N 1.359 121.788 120.400 0.048 0.000 2.358 334 D HA 0.244 4.885 4.640 0.002 0.000 0.258 334 D C -1.501 174.759 176.300 -0.067 0.000 1.223 334 D CA -1.850 52.175 54.000 0.042 0.000 0.886 334 D CB 1.375 42.233 40.800 0.097 0.000 1.120 334 D HN 0.125 nan 8.370 nan 0.000 0.482 335 P HA -0.162 nan 4.420 nan 0.000 0.216 335 P C 1.630 178.702 177.300 -0.379 0.000 1.154 335 P CA 1.090 64.046 63.100 -0.241 0.000 0.865 335 P CB 0.248 31.927 31.700 -0.034 0.000 0.789 336 I N -0.600 119.806 120.570 -0.273 0.000 2.226 336 I HA -0.237 3.935 4.170 0.002 0.000 0.245 336 I C 2.262 178.088 176.117 -0.486 0.000 1.100 336 I CA 1.555 62.619 61.300 -0.394 0.000 1.374 336 I CB -0.672 37.037 38.000 -0.485 0.000 1.057 336 I HN 0.032 nan 8.210 nan 0.000 0.413 337 E N 0.382 120.307 120.200 -0.458 0.000 2.072 337 E HA -0.163 4.189 4.350 0.002 0.000 0.191 337 E C 2.349 178.808 176.600 -0.235 0.000 0.985 337 E CA 1.401 57.599 56.400 -0.336 0.000 0.801 337 E CB -0.130 29.470 29.700 -0.165 0.000 0.750 337 E HN 0.329 nan 8.360 nan 0.000 0.452 338 S N 0.874 116.419 115.700 -0.258 0.000 2.368 338 S HA -0.113 4.358 4.470 0.002 0.000 0.225 338 S C 1.840 176.304 174.600 -0.227 0.000 1.030 338 S CA 0.635 58.704 58.200 -0.218 0.000 0.999 338 S CB -0.103 62.940 63.200 -0.262 0.000 0.844 338 S HN 0.085 nan 8.310 nan 0.000 0.459 339 L N 1.543 122.550 121.223 -0.359 0.000 2.083 339 L HA 0.027 4.368 4.340 0.002 0.000 0.209 339 L C 1.969 178.750 176.870 -0.147 0.000 1.083 339 L CA 1.368 56.077 54.840 -0.218 0.000 0.752 339 L CB -1.042 40.870 42.059 -0.246 0.000 0.899 339 L HN 0.332 nan 8.230 nan 0.000 0.433 340 I N -0.480 119.978 120.570 -0.186 0.000 2.142 340 I HA -0.328 3.844 4.170 0.002 0.000 0.240 340 I C 1.974 178.039 176.117 -0.087 0.000 1.078 340 I CA 1.214 62.429 61.300 -0.142 0.000 1.343 340 I CB -0.290 37.600 38.000 -0.183 0.000 1.046 340 I HN 0.307 nan 8.210 nan 0.000 0.405 341 N N 0.333 118.985 118.700 -0.081 0.000 2.309 341 N HA -0.098 4.644 4.740 0.002 0.000 0.182 341 N C 1.953 177.449 175.510 -0.025 0.000 1.018 341 N CA 1.015 54.039 53.050 -0.044 0.000 0.876 341 N CB -0.178 38.291 38.487 -0.031 0.000 0.972 341 N HN 0.192 nan 8.380 nan 0.000 0.434 342 S N 0.495 116.184 115.700 -0.018 0.000 2.355 342 S HA -0.001 4.470 4.470 0.002 0.000 0.222 342 S C 2.062 176.658 174.600 -0.008 0.000 1.031 342 S CA 0.987 59.195 58.200 0.013 0.000 0.993 342 S CB -0.296 62.936 63.200 0.053 0.000 0.859 342 S HN 0.479 nan 8.310 nan 0.000 0.453 343 A N 2.107 124.917 122.820 -0.017 0.000 1.972 343 A HA -0.145 4.177 4.320 0.002 0.000 0.219 343 A C 1.850 179.420 177.584 -0.023 0.000 1.169 343 A CA 1.543 53.574 52.037 -0.010 0.000 0.635 343 A CB -0.796 18.202 19.000 -0.004 0.000 0.810 343 A HN 0.612 nan 8.150 nan 0.000 0.446 344 N N -0.685 117.996 118.700 -0.031 0.000 2.142 344 N HA -0.135 4.606 4.740 0.002 0.000 0.186 344 N C 1.603 177.074 175.510 -0.064 0.000 1.023 344 N CA 1.045 54.072 53.050 -0.038 0.000 0.852 344 N CB -0.100 38.368 38.487 -0.033 0.000 0.998 344 N HN 0.388 nan 8.380 nan 0.000 0.424 345 E N 1.155 121.323 120.200 -0.055 0.000 2.110 345 E HA -0.117 4.235 4.350 0.002 0.000 0.193 345 E C 2.055 178.578 176.600 -0.128 0.000 0.988 345 E CA 0.665 57.030 56.400 -0.058 0.000 0.804 345 E CB -0.149 29.546 29.700 -0.007 0.000 0.745 345 E HN 0.474 nan 8.360 nan 0.000 0.458 346 I N 0.524 120.992 120.570 -0.170 0.000 2.226 346 I HA -0.257 3.915 4.170 0.002 0.000 0.245 346 I C 2.579 178.362 176.117 -0.556 0.000 1.100 346 I CA 1.052 62.148 61.300 -0.340 0.000 1.374 346 I CB -0.217 37.586 38.000 -0.327 0.000 1.057 346 I HN -0.018 nan 8.210 nan 0.000 0.413 347 R N 0.171 120.470 120.500 -0.335 0.000 2.115 347 R HA -0.110 4.232 4.340 0.002 0.000 0.226 347 R C 2.434 178.548 176.300 -0.310 0.000 1.100 347 R CA 0.801 56.695 56.100 -0.342 0.000 0.980 347 R CB -0.234 30.002 30.300 -0.107 0.000 0.875 347 R HN 0.314 nan 8.270 nan 0.000 0.445 348 R N 0.585 120.946 120.500 -0.232 0.000 2.073 348 R HA -0.120 4.222 4.340 0.002 0.000 0.234 348 R C 2.101 178.284 176.300 -0.195 0.000 1.134 348 R CA 1.635 57.631 56.100 -0.173 0.000 0.952 348 R CB -0.209 30.025 30.300 -0.111 0.000 0.850 348 R HN 0.184 nan 8.270 nan 0.000 0.433 349 A N 0.027 122.700 122.820 -0.244 0.000 1.902 349 A HA -0.217 4.104 4.320 0.002 0.000 0.217 349 A C 2.008 179.353 177.584 -0.398 0.000 1.181 349 A CA 1.333 53.279 52.037 -0.150 0.000 0.623 349 A CB -0.884 18.083 19.000 -0.055 0.000 0.818 349 A HN 0.616 nan 8.150 nan 0.000 0.443 350 Y N 0.822 120.417 120.300 -1.175 0.000 2.097 350 Y HA -0.131 4.421 4.550 0.002 0.000 0.282 350 Y C 2.654 178.262 175.900 -0.486 0.000 1.152 350 Y CA 1.329 58.733 58.100 -1.160 0.000 1.136 350 Y CB -0.804 36.652 38.460 -1.673 0.000 0.975 350 Y HN 0.301 nan 8.280 nan 0.000 0.498 351 A N 0.274 122.799 122.820 -0.493 0.000 1.883 351 A HA -0.292 4.029 4.320 0.002 0.000 0.217 351 A C 2.146 179.584 177.584 -0.244 0.000 1.186 351 A CA 2.144 53.949 52.037 -0.386 0.000 0.624 351 A CB -0.909 17.961 19.000 -0.216 0.000 0.822 351 A HN 0.693 nan 8.150 nan 0.000 0.444 352 Q N -0.839 118.892 119.800 -0.116 0.000 2.124 352 Q HA -0.102 4.239 4.340 0.002 0.000 0.202 352 Q C 2.392 178.526 176.000 0.223 0.000 0.977 352 Q CA 1.408 57.235 55.803 0.041 0.000 0.850 352 Q CB -0.389 28.398 28.738 0.083 0.000 0.901 352 Q HN 0.706 nan 8.270 nan 0.000 0.429 353 A N 0.670 123.591 122.820 0.169 0.000 1.933 353 A HA -0.134 4.188 4.320 0.002 0.000 0.218 353 A C 1.986 179.529 177.584 -0.068 0.000 1.175 353 A CA 0.956 53.023 52.037 0.050 0.000 0.628 353 A CB -0.563 18.369 19.000 -0.114 0.000 0.814 353 A HN 0.306 nan 8.150 nan 0.000 0.444 354 L N -0.579 120.508 121.223 -0.226 0.000 2.275 354 L HA -0.104 4.237 4.340 0.002 0.000 0.215 354 L C 2.082 178.886 176.870 -0.111 0.000 1.119 354 L CA 0.595 55.295 54.840 -0.233 0.000 0.790 354 L CB -0.359 41.467 42.059 -0.388 0.000 0.919 354 L HN 0.384 nan 8.230 nan 0.000 0.443 355 L N -0.887 120.298 121.223 -0.062 0.000 2.418 355 L HA 0.016 4.357 4.340 0.002 0.000 0.218 355 L C 0.819 177.699 176.870 0.018 0.000 1.125 355 L CA -0.239 54.584 54.840 -0.028 0.000 0.835 355 L CB -0.085 41.954 42.059 -0.032 0.000 0.953 355 L HN -0.042 nan 8.230 nan 0.000 0.454 356 V N 1.479 121.429 119.914 0.060 0.000 2.557 356 V HA -0.134 3.987 4.120 0.002 0.000 0.301 356 V C 0.517 176.635 176.094 0.040 0.000 1.026 356 V CA 0.199 62.550 62.300 0.084 0.000 1.137 356 V CB 0.477 32.362 31.823 0.103 0.000 0.917 356 V HN 0.165 nan 8.190 nan 0.000 0.484 357 D N 5.878 126.306 120.400 0.047 0.000 2.416 357 D HA 0.065 4.707 4.640 0.002 0.000 0.240 357 D C 1.379 177.692 176.300 0.021 0.000 1.250 357 D CA -0.293 53.722 54.000 0.026 0.000 0.967 357 D CB 0.499 41.319 40.800 0.033 0.000 1.059 357 D HN 0.359 nan 8.370 nan 0.000 0.512 358 R N 2.954 123.456 120.500 0.004 0.000 2.091 358 R HA -0.144 4.197 4.340 0.002 0.000 0.238 358 R C 1.819 178.106 176.300 -0.022 0.000 1.136 358 R CA 1.286 57.382 56.100 -0.006 0.000 0.959 358 R CB -0.916 29.375 30.300 -0.015 0.000 0.856 358 R HN 0.498 nan 8.270 nan 0.000 0.437 359 A N 1.328 124.127 122.820 -0.034 0.000 1.877 359 A HA -0.070 4.252 4.320 0.002 0.000 0.216 359 A C 2.450 179.972 177.584 -0.103 0.000 1.186 359 A CA 1.929 53.930 52.037 -0.060 0.000 0.620 359 A CB -0.663 18.304 19.000 -0.056 0.000 0.822 359 A HN 0.352 nan 8.150 nan 0.000 0.443 360 A N -0.553 122.209 122.820 -0.097 0.000 1.877 360 A HA -0.046 4.276 4.320 0.002 0.000 0.216 360 A C 2.153 179.631 177.584 -0.177 0.000 1.186 360 A CA 1.782 53.701 52.037 -0.195 0.000 0.620 360 A CB -0.710 18.269 19.000 -0.035 0.000 0.822 360 A HN 0.698 nan 8.150 nan 0.000 0.443 361 L N -0.042 121.195 121.223 0.024 0.000 2.012 361 L HA -0.144 4.198 4.340 0.002 0.000 0.210 361 L C 2.621 179.514 176.870 0.038 0.000 1.073 361 L CA 2.669 57.574 54.840 0.110 0.000 0.748 361 L CB -0.852 41.256 42.059 0.082 0.000 0.891 361 L HN 0.363 nan 8.230 nan 0.000 0.431 362 S N -0.722 114.963 115.700 -0.024 0.000 2.370 362 S HA -0.153 4.319 4.470 0.002 0.000 0.226 362 S C 2.025 176.589 174.600 -0.061 0.000 1.033 362 S CA 1.359 59.537 58.200 -0.036 0.000 1.011 362 S CB -0.863 62.310 63.200 -0.046 0.000 0.852 362 S HN 0.682 nan 8.310 nan 0.000 0.457 363 G N -0.694 108.016 108.800 -0.149 0.000 2.402 363 G HA2 -0.129 3.832 3.960 0.002 0.000 0.216 363 G HA3 -0.129 3.832 3.960 0.002 0.000 0.216 363 G C 1.125 175.946 174.900 -0.131 0.000 1.162 363 G CA 0.790 45.774 45.100 -0.193 0.000 0.777 363 G HN 0.581 nan 8.290 nan 0.000 0.539 364 Y N 1.038 121.337 120.300 -0.002 0.000 2.293 364 Y HA -0.032 4.520 4.550 0.002 0.000 0.291 364 Y C 3.065 178.964 175.900 -0.002 0.000 1.137 364 Y CA 1.005 59.105 58.100 -0.001 0.000 1.202 364 Y CB -0.415 38.048 38.460 0.004 0.000 0.990 364 Y HN 0.308 nan 8.280 nan 0.000 0.537 365 Q N -0.333 119.546 119.800 0.132 0.000 2.049 365 Q HA -0.144 4.198 4.340 0.002 0.000 0.198 365 Q C 2.023 178.049 176.000 0.044 0.000 0.971 365 Q CA 1.137 56.983 55.803 0.072 0.000 0.833 365 Q CB -0.098 28.664 28.738 0.040 0.000 0.896 365 Q HN 0.334 nan 8.270 nan 0.000 0.434 366 E N 1.091 121.305 120.200 0.024 0.000 2.110 366 E HA -0.161 4.191 4.350 0.002 0.000 0.193 366 E C 1.174 177.787 176.600 0.021 0.000 0.988 366 E CA 1.027 57.433 56.400 0.010 0.000 0.804 366 E CB -0.083 29.611 29.700 -0.008 0.000 0.745 366 E HN 0.361 nan 8.360 nan 0.000 0.458 367 D N 0.011 120.434 120.400 0.039 0.000 2.340 367 D HA -0.009 4.632 4.640 0.002 0.000 0.220 367 D C -0.239 176.094 176.300 0.055 0.000 1.039 367 D CA 0.038 54.066 54.000 0.048 0.000 0.866 367 D CB -0.233 40.608 40.800 0.067 0.000 0.913 367 D HN 0.165 nan 8.370 nan 0.000 0.523 368 N N 1.247 119.980 118.700 0.056 0.000 2.758 368 N HA -0.175 4.567 4.740 0.002 0.000 0.248 368 N C -0.739 174.798 175.510 0.046 0.000 1.076 368 N CA 0.426 53.502 53.050 0.044 0.000 0.696 368 N CB -0.753 37.750 38.487 0.027 0.000 0.979 368 N HN 0.080 nan 8.380 nan 0.000 0.550 369 D N 0.044 120.490 120.400 0.076 0.000 2.524 369 D HA 0.475 5.116 4.640 0.002 0.000 0.222 369 D C 1.106 177.401 176.300 -0.007 0.000 1.142 369 D CA 0.293 54.318 54.000 0.041 0.000 0.973 369 D CB 0.218 41.079 40.800 0.101 0.000 1.025 369 D HN 0.371 nan 8.370 nan 0.000 0.519 370 A N 3.543 126.357 122.820 -0.009 0.000 1.883 370 A HA -0.200 4.122 4.320 0.002 0.000 0.217 370 A C 2.062 179.616 177.584 -0.050 0.000 1.186 370 A CA 1.095 53.123 52.037 -0.016 0.000 0.624 370 A CB -0.555 18.440 19.000 -0.008 0.000 0.822 370 A HN 0.588 nan 8.150 nan 0.000 0.444 371 L N -1.198 119.982 121.223 -0.073 0.000 1.989 371 L HA -0.201 4.141 4.340 0.002 0.000 0.211 371 L C 2.489 179.258 176.870 -0.168 0.000 1.071 371 L CA 2.068 56.851 54.840 -0.096 0.000 0.749 371 L CB -0.255 41.751 42.059 -0.088 0.000 0.890 371 L HN 0.304 nan 8.230 nan 0.000 0.431 372 M N -0.814 118.601 119.600 -0.307 0.000 2.296 372 M HA -0.080 4.402 4.480 0.002 0.000 0.265 372 M C 2.361 178.356 176.300 -0.507 0.000 1.064 372 M CA 1.479 56.420 55.300 -0.598 0.000 1.109 372 M CB -1.532 30.315 32.600 -1.255 0.000 1.396 372 M HN 0.482 nan 8.290 nan 0.000 0.430 373 A N -0.666 122.008 122.820 -0.242 0.000 1.873 373 A HA -0.144 4.177 4.320 0.002 0.000 0.215 373 A C 2.397 179.994 177.584 0.022 0.000 1.186 373 A CA 2.300 54.339 52.037 0.003 0.000 0.616 373 A CB -1.099 17.938 19.000 0.061 0.000 0.823 373 A HN 0.418 nan 8.150 nan 0.000 0.442 374 T N -0.974 113.579 114.554 -0.002 0.000 2.821 374 T HA -0.115 4.236 4.350 0.002 0.000 0.267 374 T C 1.920 176.644 174.700 0.041 0.000 1.046 374 T CA 1.782 63.909 62.100 0.045 0.000 1.139 374 T CB -0.225 68.664 68.868 0.034 0.000 0.871 374 T HN 0.586 nan 8.240 nan 0.000 0.454 375 E N 0.506 120.689 120.200 -0.028 0.000 2.204 375 E HA -0.079 4.272 4.350 0.002 0.000 0.195 375 E C 2.091 178.697 176.600 0.011 0.000 0.990 375 E CA 1.558 57.938 56.400 -0.033 0.000 0.821 375 E CB -0.640 29.006 29.700 -0.090 0.000 0.750 375 E HN 0.405 nan 8.360 nan 0.000 0.477 376 T N 0.686 115.260 114.554 0.034 0.000 2.821 376 T HA -0.049 4.302 4.350 0.002 0.000 0.267 376 T C 1.716 176.501 174.700 0.141 0.000 1.046 376 T CA 1.178 63.343 62.100 0.108 0.000 1.139 376 T CB -0.142 68.842 68.868 0.194 0.000 0.871 376 T HN 0.144 nan 8.240 nan 0.000 0.454 377 L N 0.356 121.686 121.223 0.180 0.000 2.072 377 L HA -0.035 4.307 4.340 0.002 0.000 0.205 377 L C 2.737 179.755 176.870 0.246 0.000 1.079 377 L CA 0.947 55.975 54.840 0.314 0.000 0.752 377 L CB -0.421 41.876 42.059 0.396 0.000 0.906 377 L HN 0.056 nan 8.230 nan 0.000 0.436 378 K N 0.556 121.047 120.400 0.152 0.000 2.147 378 K HA -0.140 4.182 4.320 0.002 0.000 0.205 378 K C 2.117 178.722 176.600 0.008 0.000 1.049 378 K CA 1.237 57.559 56.287 0.060 0.000 0.936 378 K CB -0.325 32.172 32.500 -0.005 0.000 0.722 378 K HN 0.326 nan 8.250 nan 0.000 0.446 379 R N 0.185 120.695 120.500 0.017 0.000 2.120 379 R HA -0.077 4.265 4.340 0.002 0.000 0.234 379 R C 2.265 178.548 176.300 -0.029 0.000 1.123 379 R CA 1.261 57.355 56.100 -0.011 0.000 0.975 379 R CB -0.254 30.051 30.300 0.010 0.000 0.866 379 R HN 0.170 nan 8.270 nan 0.000 0.446 380 A N 0.171 122.995 122.820 0.008 0.000 1.855 380 A HA -0.159 4.163 4.320 0.002 0.000 0.213 380 A C 1.930 179.430 177.584 -0.141 0.000 1.195 380 A CA 0.753 52.788 52.037 -0.003 0.000 0.610 380 A CB -0.683 18.407 19.000 0.151 0.000 0.837 380 A HN 0.386 nan 8.150 nan 0.000 0.444 381 Y N 0.982 121.003 120.300 -0.465 0.000 2.224 381 Y HA -0.164 4.388 4.550 0.002 0.000 0.289 381 Y C 2.297 177.982 175.900 -0.357 0.000 1.146 381 Y CA 1.901 59.581 58.100 -0.700 0.000 1.182 381 Y CB -0.209 37.704 38.460 -0.912 0.000 0.983 381 Y HN 0.234 nan 8.280 nan 0.000 0.524 382 R N -0.264 120.031 120.500 -0.342 0.000 2.280 382 R HA -0.006 4.336 4.340 0.002 0.000 0.207 382 R C 0.330 176.451 176.300 -0.298 0.000 1.043 382 R CA 0.841 56.734 56.100 -0.345 0.000 1.006 382 R CB -0.519 29.674 30.300 -0.178 0.000 0.885 382 R HN 0.157 nan 8.270 nan 0.000 0.467 383 T N 1.590 115.987 114.554 -0.262 0.000 2.834 383 T HA -0.023 4.328 4.350 0.002 0.000 0.298 383 T C -0.174 174.395 174.700 -0.219 0.000 0.966 383 T CA -0.148 61.832 62.100 -0.199 0.000 1.141 383 T CB 0.978 69.754 68.868 -0.152 0.000 0.905 383 T HN -0.003 nan 8.240 nan 0.000 0.535 384 D N 3.465 123.758 120.400 -0.178 0.000 2.402 384 D HA 0.087 4.729 4.640 0.002 0.000 0.235 384 D C 1.210 177.432 176.300 -0.129 0.000 1.226 384 D CA -0.706 53.199 54.000 -0.159 0.000 0.918 384 D CB 0.290 41.014 40.800 -0.127 0.000 1.043 384 D HN 0.337 nan 8.370 nan 0.000 0.506 385 V N 1.562 121.396 119.914 -0.133 0.000 3.623 385 V HA 0.064 4.185 4.120 0.002 0.000 0.271 385 V C 1.800 177.853 176.094 -0.068 0.000 1.248 385 V CA 0.286 62.522 62.300 -0.106 0.000 1.156 385 V CB -0.199 31.554 31.823 -0.118 0.000 0.870 385 V HN 0.295 nan 8.190 nan 0.000 0.453 386 E N 2.540 122.701 120.200 -0.065 0.000 2.114 386 E HA -0.152 4.200 4.350 0.002 0.000 0.199 386 E C -0.089 176.512 176.600 0.002 0.000 1.008 386 E CA 2.520 58.899 56.400 -0.036 0.000 0.810 386 E CB -1.538 28.138 29.700 -0.039 0.000 0.739 386 E HN 0.512 nan 8.360 nan 0.000 0.456 387 P HA -0.114 nan 4.420 nan 0.000 0.216 387 P C 1.231 178.647 177.300 0.193 0.000 1.150 387 P CA 1.331 64.491 63.100 0.101 0.000 0.837 387 P CB -0.035 31.717 31.700 0.086 0.000 0.786 388 I N -1.905 118.741 120.570 0.127 0.000 2.252 388 I HA -0.202 3.970 4.170 0.002 0.000 0.245 388 I C 1.920 178.094 176.117 0.094 0.000 1.102 388 I CA 1.061 62.460 61.300 0.164 0.000 1.385 388 I CB -0.621 37.408 38.000 0.049 0.000 1.064 388 I HN -0.106 nan 8.210 nan 0.000 0.414 389 L N 0.885 122.130 121.223 0.037 0.000 2.017 389 L HA -0.180 4.162 4.340 0.002 0.000 0.208 389 L C 2.713 179.597 176.870 0.023 0.000 1.073 389 L CA 2.225 57.075 54.840 0.017 0.000 0.745 389 L CB -1.309 40.744 42.059 -0.011 0.000 0.894 389 L HN 0.203 nan 8.230 nan 0.000 0.432 390 A N -0.909 121.925 122.820 0.023 0.000 1.877 390 A HA -0.227 4.094 4.320 0.002 0.000 0.216 390 A C 2.318 179.900 177.584 -0.003 0.000 1.186 390 A CA 1.685 53.729 52.037 0.011 0.000 0.620 390 A CB -0.559 18.448 19.000 0.011 0.000 0.822 390 A HN 0.391 nan 8.150 nan 0.000 0.443 391 E N 0.412 120.609 120.200 -0.006 0.000 2.110 391 E HA -0.069 4.282 4.350 0.002 0.000 0.193 391 E C 1.979 178.546 176.600 -0.056 0.000 0.988 391 E CA 1.588 57.933 56.400 -0.092 0.000 0.804 391 E CB -0.513 29.042 29.700 -0.242 0.000 0.745 391 E HN 0.457 nan 8.360 nan 0.000 0.458 392 A N 0.784 123.606 122.820 0.004 0.000 1.902 392 A HA -0.195 4.127 4.320 0.002 0.000 0.217 392 A C 2.246 179.845 177.584 0.025 0.000 1.181 392 A CA 1.716 53.768 52.037 0.025 0.000 0.623 392 A CB -0.466 18.564 19.000 0.050 0.000 0.818 392 A HN 0.217 nan 8.150 nan 0.000 0.443 393 R N -1.144 119.368 120.500 0.021 0.000 2.066 393 R HA -0.090 4.251 4.340 0.002 0.000 0.232 393 R C 2.562 178.867 176.300 0.008 0.000 1.131 393 R CA 1.402 57.516 56.100 0.023 0.000 0.955 393 R CB -0.364 29.946 30.300 0.017 0.000 0.851 393 R HN 0.540 nan 8.270 nan 0.000 0.432 394 R N 1.178 121.670 120.500 -0.013 0.000 2.096 394 R HA -0.139 4.203 4.340 0.002 0.000 0.240 394 R C 2.076 178.361 176.300 -0.024 0.000 1.139 394 R CA 1.625 57.710 56.100 -0.026 0.000 0.952 394 R CB -0.048 30.221 30.300 -0.050 0.000 0.854 394 R HN 0.163 nan 8.270 nan 0.000 0.436 395 R N -0.649 119.834 120.500 -0.029 0.000 2.235 395 R HA -0.042 4.299 4.340 0.002 0.000 0.213 395 R C 1.318 177.623 176.300 0.009 0.000 1.059 395 R CA 1.519 57.606 56.100 -0.020 0.000 0.997 395 R CB 0.126 30.408 30.300 -0.029 0.000 0.884 395 R HN 0.366 nan 8.270 nan 0.000 0.462 396 T N -4.080 110.489 114.554 0.024 0.000 3.174 396 T HA 0.304 4.656 4.350 0.002 0.000 0.269 396 T C 1.014 175.741 174.700 0.045 0.000 1.017 396 T CA 0.201 62.328 62.100 0.045 0.000 0.899 396 T CB 1.198 70.111 68.868 0.074 0.000 1.077 396 T HN 0.280 nan 8.240 nan 0.000 0.552 397 G N -0.011 108.808 108.800 0.031 0.000 2.141 397 G HA2 -0.019 3.942 3.960 0.002 0.000 0.231 397 G HA3 -0.019 3.942 3.960 0.002 0.000 0.231 397 G C 0.436 175.356 174.900 0.035 0.000 0.984 397 G CA -0.255 44.867 45.100 0.037 0.000 0.660 397 G HN 1.024 nan 8.290 nan 0.000 0.525 398 G N -0.610 108.205 108.800 0.026 0.000 2.583 398 G HA2 0.857 4.818 3.960 0.002 0.000 0.280 398 G HA3 0.857 4.818 3.960 0.002 0.000 0.280 398 G C 0.128 175.033 174.900 0.008 0.000 1.376 398 G CA 0.143 45.256 45.100 0.022 0.000 1.043 398 G HN 1.516 nan 8.290 nan 0.000 0.538 399 A N -1.194 121.630 122.820 0.008 0.000 2.317 399 A HA 0.564 4.886 4.320 0.002 0.000 0.327 399 A C 1.142 178.727 177.584 0.001 0.000 1.178 399 A CA -0.499 51.540 52.037 0.004 0.000 0.817 399 A CB 1.610 20.617 19.000 0.012 0.000 1.189 399 A HN 0.678 nan 8.150 nan 0.000 0.489 400 V N 1.307 121.218 119.914 -0.004 0.000 2.332 400 V HA -0.114 4.007 4.120 0.002 0.000 0.248 400 V C 0.829 176.923 176.094 -0.001 0.000 1.055 400 V CA 2.416 64.713 62.300 -0.006 0.000 1.038 400 V CB -0.322 31.495 31.823 -0.010 0.000 0.651 400 V HN 0.888 nan 8.190 nan 0.000 0.450 401 D N -1.446 118.956 120.400 0.003 0.000 2.408 401 D HA 0.243 4.884 4.640 0.002 0.000 0.261 401 D C -1.962 174.347 176.300 0.016 0.000 1.190 401 D CA -2.062 51.942 54.000 0.007 0.000 0.910 401 D CB 1.933 42.737 40.800 0.008 0.000 1.097 401 D HN 0.046 nan 8.370 nan 0.000 0.522 402 P HA -0.191 nan 4.420 nan 0.000 0.214 402 P C 1.659 178.987 177.300 0.046 0.000 1.169 402 P CA 0.804 63.913 63.100 0.014 0.000 0.908 402 P CB 0.471 32.162 31.700 -0.015 0.000 0.791 403 V N -0.258 119.676 119.914 0.034 0.000 2.343 403 V HA -0.250 3.872 4.120 0.002 0.000 0.247 403 V C 2.455 178.626 176.094 0.128 0.000 1.051 403 V CA 2.190 64.539 62.300 0.083 0.000 1.036 403 V CB -1.775 30.073 31.823 0.041 0.000 0.654 403 V HN 0.111 nan 8.190 nan 0.000 0.451 404 A N -0.185 122.678 122.820 0.071 0.000 1.902 404 A HA -0.226 4.096 4.320 0.002 0.000 0.217 404 A C 2.402 180.020 177.584 0.056 0.000 1.181 404 A CA 2.537 54.606 52.037 0.055 0.000 0.623 404 A CB -0.945 18.073 19.000 0.029 0.000 0.818 404 A HN 0.504 nan 8.150 nan 0.000 0.443 405 T N -1.629 112.962 114.554 0.062 0.000 2.821 405 T HA -0.136 4.215 4.350 0.002 0.000 0.267 405 T C 1.785 176.533 174.700 0.080 0.000 1.046 405 T CA 1.522 63.653 62.100 0.052 0.000 1.139 405 T CB -0.420 68.474 68.868 0.044 0.000 0.871 405 T HN 0.581 nan 8.240 nan 0.000 0.454 406 Y N 2.348 122.644 120.300 -0.008 0.000 2.165 406 Y HA -0.146 4.406 4.550 0.002 0.000 0.286 406 Y C 2.414 178.334 175.900 0.033 0.000 1.155 406 Y CA 1.294 59.392 58.100 -0.003 0.000 1.164 406 Y CB -0.175 38.268 38.460 -0.028 0.000 0.978 406 Y HN 0.013 nan 8.280 nan 0.000 0.513 407 R N -0.174 120.312 120.500 -0.024 0.000 2.073 407 R HA -0.040 4.302 4.340 0.002 0.000 0.229 407 R C 2.475 178.718 176.300 -0.095 0.000 1.120 407 R CA 0.990 57.026 56.100 -0.107 0.000 0.967 407 R CB -0.618 29.694 30.300 0.019 0.000 0.862 407 R HN 0.412 nan 8.270 nan 0.000 0.436 408 A N 1.160 123.955 122.820 -0.042 0.000 2.070 408 A HA -0.143 4.178 4.320 0.002 0.000 0.220 408 A C 2.126 179.684 177.584 -0.042 0.000 1.159 408 A CA 1.715 53.733 52.037 -0.032 0.000 0.656 408 A CB -0.347 18.646 19.000 -0.012 0.000 0.800 408 A HN 0.422 nan 8.150 nan 0.000 0.453 409 S N -1.825 113.839 115.700 -0.059 0.000 2.496 409 S HA 0.330 4.801 4.470 0.002 0.000 0.224 409 S C 1.515 176.081 174.600 -0.056 0.000 0.996 409 S CA 1.082 59.260 58.200 -0.037 0.000 0.927 409 S CB -0.499 62.702 63.200 0.002 0.000 0.774 409 S HN 1.876 nan 8.310 nan 0.000 0.524 410 G N 0.635 109.364 108.800 -0.118 0.000 2.179 410 G HA2 -0.397 3.564 3.960 0.002 0.000 0.257 410 G HA3 -0.397 3.564 3.960 0.002 0.000 0.257 410 G C 0.228 175.056 174.900 -0.121 0.000 1.010 410 G CA 0.497 45.526 45.100 -0.117 0.000 0.736 410 G HN 0.626 nan 8.290 nan 0.000 0.513 411 Y N 0.764 120.894 120.300 -0.283 0.000 2.151 411 Y HA -0.221 4.330 4.550 0.002 0.000 0.284 411 Y C 2.790 178.618 175.900 -0.120 0.000 1.166 411 Y CA 2.806 60.793 58.100 -0.189 0.000 1.163 411 Y CB -0.143 38.209 38.460 -0.180 0.000 0.974 411 Y HN 0.342 nan 8.280 nan 0.000 0.511 412 R N 0.910 121.377 120.500 -0.055 0.000 2.073 412 R HA -0.130 4.212 4.340 0.002 0.000 0.234 412 R C 2.282 178.543 176.300 -0.065 0.000 1.134 412 R CA 1.768 57.886 56.100 0.030 0.000 0.952 412 R CB -1.237 29.119 30.300 0.092 0.000 0.850 412 R HN 0.405 nan 8.270 nan 0.000 0.433 413 A N 0.854 123.624 122.820 -0.084 0.000 1.933 413 A HA -0.175 4.146 4.320 0.002 0.000 0.218 413 A C 2.269 179.792 177.584 -0.102 0.000 1.175 413 A CA 1.638 53.632 52.037 -0.072 0.000 0.628 413 A CB -0.653 18.309 19.000 -0.062 0.000 0.814 413 A HN 0.449 nan 8.150 nan 0.000 0.444 414 R N 0.252 120.653 120.500 -0.166 0.000 2.070 414 R HA -0.123 4.219 4.340 0.002 0.000 0.233 414 R C 2.037 178.213 176.300 -0.206 0.000 1.137 414 R CA 2.306 58.291 56.100 -0.193 0.000 0.945 414 R CB -0.625 29.517 30.300 -0.263 0.000 0.845 414 R HN 0.506 nan 8.270 nan 0.000 0.430 415 V N -1.396 118.337 119.914 -0.301 0.000 2.759 415 V HA 0.054 4.176 4.120 0.002 0.000 0.256 415 V C 2.318 178.361 176.094 -0.086 0.000 1.080 415 V CA 1.434 63.612 62.300 -0.203 0.000 1.101 415 V CB -0.846 30.848 31.823 -0.214 0.000 0.698 415 V HN 0.390 nan 8.190 nan 0.000 0.477 416 A N 0.874 123.651 122.820 -0.072 0.000 1.933 416 A HA 0.105 4.426 4.320 0.002 0.000 0.218 416 A C 2.459 180.027 177.584 -0.026 0.000 1.175 416 A CA 2.162 54.183 52.037 -0.027 0.000 0.628 416 A CB -0.913 18.076 19.000 -0.018 0.000 0.814 416 A HN 0.920 nan 8.150 nan 0.000 0.444 417 A N -0.254 122.540 122.820 -0.042 0.000 1.968 417 A HA -0.061 4.261 4.320 0.002 0.000 0.217 417 A C 1.805 179.372 177.584 -0.027 0.000 1.169 417 A CA 1.369 53.387 52.037 -0.032 0.000 0.638 417 A CB -0.356 18.620 19.000 -0.039 0.000 0.812 417 A HN 0.614 nan 8.150 nan 0.000 0.446 418 E N -0.621 119.556 120.200 -0.038 0.000 2.435 418 E HA 0.019 4.370 4.350 0.002 0.000 0.195 418 E C 0.177 176.773 176.600 -0.008 0.000 1.029 418 E CA 0.194 56.579 56.400 -0.025 0.000 0.865 418 E CB 0.154 29.831 29.700 -0.037 0.000 0.833 418 E HN 0.486 nan 8.360 nan 0.000 0.510 419 R N 1.215 121.712 120.500 -0.005 0.000 2.803 419 R HA 0.324 4.665 4.340 0.002 0.000 0.276 419 R C -2.355 173.953 176.300 0.013 0.000 0.978 419 R CA -2.018 54.088 56.100 0.011 0.000 0.939 419 R CB 1.004 31.316 30.300 0.020 0.000 1.179 419 R HN -0.064 nan 8.270 nan 0.000 0.472 420 P HA 0.000 nan 4.420 nan 0.000 0.216 420 P CA 0.000 63.111 63.100 0.018 0.000 0.800 420 P CB 0.000 31.712 31.700 0.021 0.000 0.726