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 2x7d_1_B DATA FIRST_RESID 17 DATA SEQUENCE KNIQVVVRCR PFNLAERKAS AHSIVECDPV RKEVSVRTGG LADKSSRKTY DATA SEQUENCE TFDMVFGAST KQIDVYRSVV CPILDEVIMG YNCTIFAYGQ TGTGKTFTME DATA SEQUENCE GERSPNEEYT WEEDPLAGII PRTLHQIFEK LTDNGTEFSV KVSLLEIYNE DATA SEQUENCE ELFDLLNPSS DVSERLQMFD DPRNKRGVII KGLEEITVHN KDEVYQILEK DATA SEQUENCE GAAKRTTAAT LMNAYSSRSH SVFSVTIHMK ETTIDGEELV KIGKLNLVDL DATA SEQUENCE AGSENXXXXX XXXXXXXXXX XINQSLLTLG RVITALVERT PHVPYRESKL DATA SEQUENCE TRILQDSLGG RTRTSIIATI SPASLNLEET LSTLEYAHRA KNILNKPEVN 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 17 K HA 0.000 nan 4.320 nan 0.000 0.191 17 K C 0.000 176.589 176.600 -0.018 0.000 0.988 17 K CA 0.000 56.272 56.287 -0.025 0.000 0.838 17 K CB 0.000 32.474 32.500 -0.044 0.000 1.064 18 N N 3.615 122.304 118.700 -0.018 0.000 2.292 18 N HA -0.001 4.763 4.740 0.040 0.000 0.258 18 N C 0.029 175.535 175.510 -0.007 0.000 1.261 18 N CA 0.343 53.383 53.050 -0.017 0.000 0.845 18 N CB 0.333 38.805 38.487 -0.024 0.000 1.064 18 N HN 0.462 nan 8.380 nan 0.000 0.471 19 I N 2.061 122.632 120.570 0.002 0.000 2.752 19 I HA -0.168 4.026 4.170 0.040 0.000 0.289 19 I C 0.850 176.983 176.117 0.027 0.000 1.197 19 I CA 0.641 61.955 61.300 0.023 0.000 1.432 19 I CB 0.224 38.241 38.000 0.028 0.000 1.359 19 I HN 0.290 nan 8.210 nan 0.000 0.571 20 Q N 5.250 125.076 119.800 0.045 0.000 2.256 20 Q HA 0.465 4.829 4.340 0.040 0.000 0.254 20 Q C -1.060 174.993 176.000 0.088 0.000 0.916 20 Q CA -0.535 55.303 55.803 0.058 0.000 0.932 20 Q CB 2.231 31.000 28.738 0.052 0.000 1.207 20 Q HN 0.413 nan 8.270 nan 0.000 0.426 21 V N 3.271 123.254 119.914 0.116 0.000 2.487 21 V HA 0.464 4.608 4.120 0.040 0.000 0.298 21 V C -0.426 175.758 176.094 0.150 0.000 1.028 21 V CA -0.723 61.662 62.300 0.141 0.000 0.860 21 V CB 1.809 33.752 31.823 0.201 0.000 0.991 21 V HN 0.491 nan 8.190 nan 0.000 0.427 22 V N 5.017 124.976 119.914 0.075 0.000 2.680 22 V HA 0.592 4.736 4.120 0.040 0.000 0.309 22 V C -0.417 175.640 176.094 -0.062 0.000 1.052 22 V CA -0.683 61.664 62.300 0.078 0.000 0.908 22 V CB 2.402 34.351 31.823 0.210 0.000 1.001 22 V HN 0.590 nan 8.190 nan 0.000 0.431 23 V N 4.465 124.311 119.914 -0.114 0.000 2.495 23 V HA 0.595 4.739 4.120 0.040 0.000 0.298 23 V C -0.103 176.021 176.094 0.050 0.000 1.031 23 V CA -0.688 61.496 62.300 -0.194 0.000 0.871 23 V CB 1.820 33.364 31.823 -0.464 0.000 0.988 23 V HN 0.852 nan 8.190 nan 0.000 0.432 24 R N 3.549 124.079 120.500 0.050 0.000 2.451 24 R HA 0.503 4.867 4.340 0.040 0.000 0.307 24 R C -1.063 175.256 176.300 0.031 0.000 0.965 24 R CA -0.360 55.804 56.100 0.107 0.000 0.865 24 R CB 1.294 31.649 30.300 0.092 0.000 1.174 24 R HN 0.770 nan 8.270 nan 0.000 0.455 25 C N 5.694 125.008 119.300 0.024 0.000 2.435 25 C HA 0.402 4.886 4.460 0.040 0.000 0.375 25 C C 0.613 175.569 174.990 -0.057 0.000 1.281 25 C CA -0.574 58.423 59.018 -0.034 0.000 1.963 25 C CB -0.155 27.556 27.740 -0.048 0.000 2.490 25 C HN 0.963 nan 8.230 nan 0.000 0.557 26 R N 7.099 127.540 120.500 -0.099 0.000 2.560 26 R HA 0.629 4.992 4.340 0.040 0.000 0.270 26 R C -2.583 173.605 176.300 -0.187 0.000 1.074 26 R CA -0.852 55.164 56.100 -0.141 0.000 1.140 26 R CB 0.172 30.378 30.300 -0.156 0.000 1.073 26 R HN 0.488 nan 8.270 nan 0.000 0.527 27 P HA 0.062 nan 4.420 nan 0.000 0.276 27 P C -0.686 176.536 177.300 -0.131 0.000 1.252 27 P CA -0.416 62.585 63.100 -0.165 0.000 0.802 27 P CB 0.434 32.083 31.700 -0.086 0.000 1.035 28 F N 1.174 121.095 119.950 -0.048 0.000 2.602 28 F HA -0.057 4.494 4.527 0.040 0.000 0.367 28 F C 1.788 177.552 175.800 -0.059 0.000 1.126 28 F CA -0.083 57.887 58.000 -0.050 0.000 1.321 28 F CB 0.062 39.036 39.000 -0.043 0.000 1.094 28 F HN 0.398 nan 8.300 nan 0.000 0.594 29 N N 2.172 120.975 118.700 0.171 0.000 2.418 29 N HA 0.099 4.863 4.740 0.040 0.000 0.283 29 N C 0.669 176.198 175.510 0.033 0.000 1.267 29 N CA -0.672 52.413 53.050 0.058 0.000 0.975 29 N CB 0.211 38.712 38.487 0.025 0.000 1.167 29 N HN 0.384 nan 8.380 nan 0.000 0.581 30 L N -0.470 120.757 121.223 0.006 0.000 1.971 30 L HA -0.140 4.224 4.340 0.040 0.000 0.215 30 L C 2.300 179.151 176.870 -0.032 0.000 1.072 30 L CA 2.375 57.209 54.840 -0.010 0.000 0.758 30 L CB -2.060 39.994 42.059 -0.008 0.000 0.889 30 L HN 0.828 nan 8.230 nan 0.000 0.433 31 A N -0.804 121.998 122.820 -0.029 0.000 1.927 31 A HA -0.273 4.071 4.320 0.040 0.000 0.220 31 A C 2.169 179.701 177.584 -0.086 0.000 1.185 31 A CA 2.162 54.173 52.037 -0.044 0.000 0.639 31 A CB -0.520 18.463 19.000 -0.028 0.000 0.820 31 A HN 0.614 nan 8.150 nan 0.000 0.451 32 E N -1.115 119.026 120.200 -0.098 0.000 2.076 32 E HA -0.088 4.286 4.350 0.040 0.000 0.190 32 E C 2.389 178.766 176.600 -0.372 0.000 0.979 32 E CA 0.554 56.817 56.400 -0.229 0.000 0.807 32 E CB -0.130 29.477 29.700 -0.156 0.000 0.761 32 E HN 0.518 nan 8.360 nan 0.000 0.454 33 R N 0.942 121.291 120.500 -0.253 0.000 2.094 33 R HA -0.158 4.206 4.340 0.040 0.000 0.239 33 R C 2.195 178.384 176.300 -0.185 0.000 1.137 33 R CA 1.200 57.170 56.100 -0.218 0.000 0.943 33 R CB -0.102 30.145 30.300 -0.087 0.000 0.850 33 R HN -0.089 nan 8.270 nan 0.000 0.433 34 K N 0.385 120.708 120.400 -0.129 0.000 2.089 34 K HA -0.127 4.217 4.320 0.040 0.000 0.210 34 K C 1.594 178.123 176.600 -0.119 0.000 1.048 34 K CA 1.753 57.980 56.287 -0.101 0.000 0.926 34 K CB -0.493 31.964 32.500 -0.070 0.000 0.714 34 K HN 0.226 nan 8.250 nan 0.000 0.448 35 A N 0.128 122.858 122.820 -0.151 0.000 2.327 35 A HA 0.119 4.462 4.320 0.040 0.000 0.228 35 A C 0.131 177.597 177.584 -0.197 0.000 1.275 35 A CA 0.327 52.277 52.037 -0.144 0.000 0.875 35 A CB -0.337 18.583 19.000 -0.132 0.000 0.925 35 A HN 0.168 nan 8.150 nan 0.000 0.493 36 S N -0.752 114.805 115.700 -0.239 0.000 3.405 36 S HA -0.166 4.328 4.470 0.040 0.000 0.373 36 S C 0.599 174.889 174.600 -0.517 0.000 0.939 36 S CA 0.300 58.301 58.200 -0.332 0.000 1.295 36 S CB -1.713 61.348 63.200 -0.232 0.000 0.919 36 S HN 1.470 nan 8.310 nan 0.000 0.535 37 A N 2.978 125.424 122.820 -0.623 0.000 2.462 37 A HA 0.445 4.789 4.320 0.040 0.000 0.243 37 A C 0.233 177.429 177.584 -0.648 0.000 1.076 37 A CA 0.014 51.634 52.037 -0.695 0.000 0.773 37 A CB 0.247 18.634 19.000 -1.022 0.000 1.010 37 A HN 0.635 nan 8.150 nan 0.000 0.493 38 H N 1.733 120.774 119.070 -0.049 0.000 2.504 38 H HA 0.262 4.842 4.556 0.040 0.000 0.322 38 H C 0.191 175.708 175.328 0.315 0.000 1.055 38 H CA -0.110 56.014 56.048 0.127 0.000 1.231 38 H CB 1.597 31.400 29.762 0.069 0.000 1.417 38 H HN 0.677 nan 8.280 nan 0.000 0.472 39 S N 2.759 118.770 115.700 0.519 0.000 2.549 39 S HA 0.036 4.530 4.470 0.040 0.000 0.283 39 S C 1.614 176.328 174.600 0.190 0.000 1.320 39 S CA -0.689 57.705 58.200 0.324 0.000 1.058 39 S CB -0.080 63.154 63.200 0.055 0.000 0.882 39 S HN 0.649 nan 8.310 nan 0.000 0.498 40 I N 3.083 123.735 120.570 0.137 0.000 3.684 40 I HA 0.361 4.554 4.170 0.040 0.000 0.304 40 I C -0.384 175.769 176.117 0.061 0.000 1.278 40 I CA -0.209 61.147 61.300 0.093 0.000 1.272 40 I CB 0.114 38.167 38.000 0.089 0.000 1.029 40 I HN 0.220 nan 8.210 nan 0.000 0.458 41 V N 1.960 121.893 119.914 0.032 0.000 2.459 41 V HA 0.401 4.545 4.120 0.040 0.000 0.295 41 V C -0.364 175.743 176.094 0.022 0.000 1.029 41 V CA -0.423 61.890 62.300 0.022 0.000 0.874 41 V CB 1.661 33.474 31.823 -0.018 0.000 0.985 41 V HN 0.276 nan 8.190 nan 0.000 0.438 42 E N 2.791 123.015 120.200 0.040 0.000 2.199 42 E HA 0.504 4.878 4.350 0.040 0.000 0.265 42 E C -1.425 175.202 176.600 0.045 0.000 0.882 42 E CA -0.469 55.953 56.400 0.037 0.000 0.759 42 E CB 1.908 31.632 29.700 0.040 0.000 1.148 42 E HN 0.646 nan 8.360 nan 0.000 0.412 43 C N 2.002 121.323 119.300 0.034 0.000 2.355 43 C HA 0.426 4.910 4.460 0.040 0.000 0.332 43 C C -0.262 174.743 174.990 0.026 0.000 1.255 43 C CA -0.642 58.398 59.018 0.037 0.000 1.792 43 C CB 0.637 28.393 27.740 0.027 0.000 2.300 43 C HN 0.687 nan 8.230 nan 0.000 0.515 44 D N 2.638 123.053 120.400 0.024 0.000 2.404 44 D HA 0.300 4.964 4.640 0.040 0.000 0.267 44 D C -1.835 174.459 176.300 -0.010 0.000 1.194 44 D CA -1.607 52.399 54.000 0.010 0.000 0.910 44 D CB 1.260 42.070 40.800 0.017 0.000 1.090 44 D HN 0.158 nan 8.370 nan 0.000 0.511 45 P HA -0.121 nan 4.420 nan 0.000 0.218 45 P C 1.684 178.942 177.300 -0.070 0.000 1.148 45 P CA 0.377 63.420 63.100 -0.095 0.000 0.822 45 P CB 0.625 32.249 31.700 -0.126 0.000 0.784 46 V N -0.137 119.755 119.914 -0.037 0.000 2.295 46 V HA -0.221 3.923 4.120 0.040 0.000 0.246 46 V C 2.135 178.218 176.094 -0.018 0.000 1.049 46 V CA 1.903 64.188 62.300 -0.024 0.000 1.024 46 V CB -0.815 31.001 31.823 -0.012 0.000 0.648 46 V HN 0.081 nan 8.190 nan 0.000 0.447 47 R N -0.622 119.872 120.500 -0.010 0.000 2.317 47 R HA 0.153 4.516 4.340 0.040 0.000 0.208 47 R C 0.555 176.857 176.300 0.005 0.000 0.914 47 R CA -0.055 56.043 56.100 -0.003 0.000 1.060 47 R CB 0.025 30.326 30.300 0.001 0.000 1.015 47 R HN 0.417 nan 8.270 nan 0.000 0.498 48 K N 0.842 121.241 120.400 -0.001 0.000 3.071 48 K HA -0.228 4.116 4.320 0.040 0.000 0.265 48 K C -0.697 175.956 176.600 0.089 0.000 1.060 48 K CA 0.819 57.121 56.287 0.025 0.000 0.767 48 K CB -1.195 31.319 32.500 0.023 0.000 1.241 48 K HN 0.344 nan 8.250 nan 0.000 0.486 49 E N 0.253 120.503 120.200 0.084 0.000 2.238 49 E HA 0.477 4.851 4.350 0.040 0.000 0.267 49 E C -0.882 175.812 176.600 0.157 0.000 0.887 49 E CA -0.963 55.509 56.400 0.120 0.000 0.769 49 E CB 2.055 31.792 29.700 0.061 0.000 1.187 49 E HN 0.042 nan 8.360 nan 0.000 0.416 50 V N 1.745 121.804 119.914 0.242 0.000 2.628 50 V HA 0.479 4.623 4.120 0.040 0.000 0.306 50 V C -0.384 175.838 176.094 0.212 0.000 1.045 50 V CA -0.694 61.735 62.300 0.216 0.000 0.905 50 V CB 1.787 33.770 31.823 0.268 0.000 0.997 50 V HN 0.561 nan 8.190 nan 0.000 0.436 51 S N 2.876 118.662 115.700 0.143 0.000 2.532 51 S HA 0.761 5.255 4.470 0.040 0.000 0.299 51 S C -1.086 173.580 174.600 0.111 0.000 1.105 51 S CA -0.448 57.820 58.200 0.114 0.000 1.018 51 S CB 1.546 64.782 63.200 0.061 0.000 1.021 51 S HN 0.521 nan 8.310 nan 0.000 0.483 52 V N 5.747 125.737 119.914 0.126 0.000 2.409 52 V HA 0.511 4.655 4.120 0.040 0.000 0.291 52 V C 0.412 176.552 176.094 0.077 0.000 1.020 52 V CA -0.962 61.404 62.300 0.109 0.000 0.848 52 V CB 1.338 33.249 31.823 0.146 0.000 0.990 52 V HN 0.909 nan 8.190 nan 0.000 0.430 53 R N 2.769 123.307 120.500 0.063 0.000 2.399 53 R HA 0.112 4.476 4.340 0.040 0.000 0.324 53 R C 1.081 177.413 176.300 0.052 0.000 1.030 53 R CA 0.721 56.851 56.100 0.050 0.000 0.984 53 R CB 0.571 30.900 30.300 0.048 0.000 0.961 53 R HN 0.947 nan 8.270 nan 0.000 0.433 54 T N 0.711 115.291 114.554 0.044 0.000 3.086 54 T HA 0.238 4.612 4.350 0.040 0.000 0.250 54 T C 0.999 175.719 174.700 0.033 0.000 1.074 54 T CA 0.225 62.351 62.100 0.043 0.000 0.988 54 T CB 0.692 69.585 68.868 0.041 0.000 0.988 54 T HN 0.698 nan 8.240 nan 0.000 0.530 55 G N 0.124 108.941 108.800 0.028 0.000 2.192 55 G HA2 0.131 4.115 3.960 0.040 0.000 0.152 55 G HA3 0.131 4.115 3.960 0.040 0.000 0.152 55 G C 0.362 175.272 174.900 0.016 0.000 1.057 55 G CA -0.430 44.684 45.100 0.024 0.000 0.748 55 G HN 0.781 nan 8.290 nan 0.000 0.488 56 G N 0.643 109.451 108.800 0.012 0.000 3.949 56 G HA2 0.584 4.568 3.960 0.040 0.000 0.295 56 G HA3 0.584 4.568 3.960 0.040 0.000 0.295 56 G C 0.420 175.322 174.900 0.004 0.000 1.286 56 G CA -0.425 44.679 45.100 0.006 0.000 1.171 56 G HN 0.644 nan 8.290 nan 0.000 0.586 57 L N 0.068 121.294 121.223 0.006 0.000 2.397 57 L HA 0.808 5.172 4.340 0.040 0.000 0.271 57 L C 0.608 177.473 176.870 -0.009 0.000 1.148 57 L CA 0.096 54.935 54.840 -0.000 0.000 0.825 57 L CB 0.642 42.705 42.059 0.007 0.000 1.117 57 L HN 0.312 nan 8.230 nan 0.000 0.456 58 A N 1.388 124.196 122.820 -0.020 0.000 5.201 58 A HA 0.165 4.509 4.320 0.040 0.000 0.182 58 A C -0.203 177.363 177.584 -0.030 0.000 0.975 58 A CA -0.123 51.899 52.037 -0.024 0.000 0.842 58 A CB -0.795 18.196 19.000 -0.014 0.000 1.983 58 A HN 0.465 nan 8.150 nan 0.000 0.986 59 D N 1.143 121.529 120.400 -0.024 0.000 2.344 59 D HA 0.274 4.938 4.640 0.040 0.000 0.242 59 D C 0.037 176.327 176.300 -0.016 0.000 1.159 59 D CA 1.120 55.106 54.000 -0.023 0.000 0.859 59 D CB -0.324 40.465 40.800 -0.018 0.000 0.925 59 D HN 0.580 nan 8.370 nan 0.000 0.510 60 K N -0.601 119.791 120.400 -0.014 0.000 2.712 60 K HA 0.295 4.639 4.320 0.040 0.000 0.274 60 K C -1.881 174.715 176.600 -0.006 0.000 1.025 60 K CA -0.494 55.787 56.287 -0.009 0.000 0.904 60 K CB 0.524 33.018 32.500 -0.009 0.000 1.392 60 K HN 0.003 nan 8.250 nan 0.000 0.392 61 S N 0.329 116.027 115.700 -0.004 0.000 2.707 61 S HA 0.359 4.853 4.470 0.040 0.000 0.270 61 S C -1.304 173.296 174.600 -0.000 0.000 1.031 61 S CA -0.599 57.600 58.200 -0.000 0.000 0.866 61 S CB 0.584 63.786 63.200 0.003 0.000 1.114 61 S HN 0.943 nan 8.310 nan 0.000 0.465 62 S N 0.654 116.355 115.700 0.002 0.000 2.617 62 S HA 0.865 5.359 4.470 0.040 0.000 0.283 62 S C -0.372 174.230 174.600 0.004 0.000 1.189 62 S CA -0.911 57.288 58.200 -0.001 0.000 1.036 62 S CB 1.032 64.231 63.200 -0.003 0.000 1.014 62 S HN 0.873 nan 8.310 nan 0.000 0.522 63 R N 0.494 120.991 120.500 -0.004 0.000 2.795 63 R HA 0.536 4.900 4.340 0.040 0.000 0.275 63 R C -1.012 175.275 176.300 -0.021 0.000 0.981 63 R CA -0.898 55.202 56.100 0.001 0.000 0.917 63 R CB 2.137 32.439 30.300 0.004 0.000 1.202 63 R HN 0.636 nan 8.270 nan 0.000 0.469 64 K N 1.177 121.571 120.400 -0.010 0.000 2.270 64 K HA 0.357 4.701 4.320 0.040 0.000 0.255 64 K C -0.605 175.927 176.600 -0.112 0.000 0.936 64 K CA -0.638 55.590 56.287 -0.098 0.000 0.809 64 K CB 2.349 34.803 32.500 -0.077 0.000 1.131 64 K HN 0.681 nan 8.250 nan 0.000 0.427 65 T N -0.761 113.616 114.554 -0.294 0.000 2.887 65 T HA 0.633 5.007 4.350 0.040 0.000 0.288 65 T C -0.958 173.469 174.700 -0.455 0.000 1.021 65 T CA -0.671 61.314 62.100 -0.191 0.000 1.000 65 T CB 0.639 69.444 68.868 -0.106 0.000 1.034 65 T HN 0.416 nan 8.240 nan 0.000 0.467 66 Y N -0.406 119.851 120.300 -0.071 0.000 2.534 66 Y HA 0.578 5.151 4.550 0.039 0.000 0.345 66 Y C 0.186 175.965 175.900 -0.201 0.000 1.031 66 Y CA -1.009 56.954 58.100 -0.228 0.000 1.022 66 Y CB 2.558 40.898 38.460 -0.200 0.000 1.292 66 Y HN 0.752 nan 8.280 nan 0.000 0.459 67 T N 3.438 117.899 114.554 -0.155 0.000 2.797 67 T HA 0.646 5.020 4.350 0.040 0.000 0.279 67 T C -0.858 173.597 174.700 -0.408 0.000 0.991 67 T CA -0.457 61.565 62.100 -0.129 0.000 0.979 67 T CB 0.437 69.278 68.868 -0.046 0.000 0.943 67 T HN 0.328 nan 8.240 nan 0.000 0.444 68 F N 0.329 120.345 119.950 0.110 0.000 2.697 68 F HA 0.411 4.960 4.527 0.037 0.000 0.386 68 F C 1.576 177.386 175.800 0.016 0.000 1.154 68 F CA -0.974 57.066 58.000 0.067 0.000 1.108 68 F CB 0.956 39.995 39.000 0.066 0.000 1.429 68 F HN 0.450 nan 8.300 nan 0.000 0.509 69 D N -0.011 120.528 120.400 0.231 0.000 2.162 69 D HA 0.050 4.714 4.640 0.040 0.000 0.203 69 D C 0.166 176.510 176.300 0.073 0.000 0.967 69 D CA 1.653 55.719 54.000 0.109 0.000 0.840 69 D CB 0.316 41.171 40.800 0.092 0.000 0.972 69 D HN 0.236 nan 8.370 nan 0.000 0.482 70 M N -0.069 119.582 119.600 0.085 0.000 2.575 70 M HA 0.380 4.884 4.480 0.040 0.000 0.284 70 M C -1.293 174.947 176.300 -0.100 0.000 1.253 70 M CA -0.752 54.505 55.300 -0.072 0.000 0.861 70 M CB 3.768 36.277 32.600 -0.153 0.000 1.733 70 M HN -0.428 nan 8.290 nan 0.000 0.462 71 V N 1.712 121.450 119.914 -0.294 0.000 2.638 71 V HA 0.589 4.733 4.120 0.040 0.000 0.306 71 V C -1.600 174.220 176.094 -0.456 0.000 1.052 71 V CA -0.533 61.641 62.300 -0.211 0.000 0.885 71 V CB 2.084 33.888 31.823 -0.032 0.000 0.999 71 V HN 0.625 nan 8.190 nan 0.000 0.424 72 F N 2.403 122.363 119.950 0.015 0.000 2.460 72 F HA 0.731 5.281 4.527 0.039 0.000 0.341 72 F C 0.891 176.691 175.800 0.000 0.000 1.130 72 F CA -0.428 57.580 58.000 0.014 0.000 0.962 72 F CB 1.933 40.943 39.000 0.016 0.000 1.171 72 F HN 0.609 nan 8.300 nan 0.000 0.436 73 G N 0.990 109.877 108.800 0.145 0.000 2.588 73 G HA2 0.421 4.405 3.960 0.040 0.000 0.281 73 G HA3 0.421 4.405 3.960 0.040 0.000 0.281 73 G C 0.991 175.925 174.900 0.058 0.000 1.236 73 G CA -0.169 44.972 45.100 0.069 0.000 0.969 73 G HN 0.857 nan 8.290 nan 0.000 0.504 74 A N -0.157 122.660 122.820 -0.006 0.000 1.971 74 A HA -0.192 4.151 4.320 0.040 0.000 0.222 74 A C 2.589 180.171 177.584 -0.003 0.000 1.182 74 A CA 3.203 55.216 52.037 -0.040 0.000 0.649 74 A CB -0.905 18.039 19.000 -0.093 0.000 0.818 74 A HN 1.418 nan 8.150 nan 0.000 0.458 75 S N -1.229 114.487 115.700 0.027 0.000 2.561 75 S HA 0.050 4.544 4.470 0.040 0.000 0.225 75 S C 0.703 175.341 174.600 0.063 0.000 0.977 75 S CA 0.686 58.911 58.200 0.041 0.000 0.926 75 S CB -0.868 62.359 63.200 0.045 0.000 0.769 75 S HN 0.417 nan 8.310 nan 0.000 0.533 76 T N 3.779 118.385 114.554 0.088 0.000 2.888 76 T HA 0.300 4.674 4.350 0.040 0.000 0.301 76 T C 0.056 174.796 174.700 0.067 0.000 1.001 76 T CA -0.116 62.048 62.100 0.106 0.000 1.147 76 T CB 0.547 69.509 68.868 0.156 0.000 0.931 76 T HN 0.124 nan 8.240 nan 0.000 0.541 77 K N 2.272 122.703 120.400 0.052 0.000 2.168 77 K HA 0.340 4.684 4.320 0.040 0.000 0.239 77 K C 1.478 178.084 176.600 0.010 0.000 0.999 77 K CA -0.949 55.368 56.287 0.050 0.000 0.900 77 K CB 0.798 33.318 32.500 0.034 0.000 1.111 77 K HN 0.407 nan 8.250 nan 0.000 0.452 78 Q N 0.425 120.226 119.800 0.001 0.000 2.096 78 Q HA -0.151 4.213 4.340 0.040 0.000 0.204 78 Q C 1.746 177.711 176.000 -0.058 0.000 0.982 78 Q CA 1.244 57.003 55.803 -0.073 0.000 0.850 78 Q CB -0.264 28.377 28.738 -0.161 0.000 0.901 78 Q HN 0.495 nan 8.270 nan 0.000 0.422 79 I N 1.647 122.191 120.570 -0.044 0.000 2.493 79 I HA -0.204 3.989 4.170 0.040 0.000 0.254 79 I C 1.171 177.338 176.117 0.083 0.000 1.160 79 I CA 1.288 62.596 61.300 0.015 0.000 1.445 79 I CB -0.164 37.825 38.000 -0.019 0.000 1.086 79 I HN 0.023 nan 8.210 nan 0.000 0.433 80 D N -0.161 120.254 120.400 0.026 0.000 2.123 80 D HA -0.101 4.563 4.640 0.040 0.000 0.200 80 D C 2.391 178.656 176.300 -0.059 0.000 0.976 80 D CA 1.355 55.374 54.000 0.033 0.000 0.831 80 D CB -0.293 40.546 40.800 0.065 0.000 0.974 80 D HN 0.282 nan 8.370 nan 0.000 0.469 81 V N 1.059 120.850 119.914 -0.205 0.000 2.295 81 V HA -0.271 3.873 4.120 0.040 0.000 0.246 81 V C 2.294 178.336 176.094 -0.087 0.000 1.049 81 V CA 1.397 63.497 62.300 -0.333 0.000 1.024 81 V CB -0.755 30.876 31.823 -0.320 0.000 0.648 81 V HN 0.139 nan 8.190 nan 0.000 0.447 82 Y N 1.654 121.877 120.300 -0.128 0.000 2.081 82 Y HA -0.312 4.262 4.550 0.040 0.000 0.280 82 Y C 2.721 178.598 175.900 -0.040 0.000 1.163 82 Y CA 2.101 60.154 58.100 -0.077 0.000 1.135 82 Y CB -0.330 38.086 38.460 -0.073 0.000 0.970 82 Y HN 0.089 nan 8.280 nan 0.000 0.498 83 R N -0.685 119.773 120.500 -0.069 0.000 2.092 83 R HA -0.101 4.263 4.340 0.040 0.000 0.231 83 R C 2.492 178.737 176.300 -0.092 0.000 1.119 83 R CA 1.522 57.531 56.100 -0.152 0.000 0.970 83 R CB -0.361 29.945 30.300 0.009 0.000 0.864 83 R HN 0.231 nan 8.270 nan 0.000 0.440 84 S N -0.653 115.047 115.700 -0.001 0.000 2.439 84 S HA 0.036 4.530 4.470 0.040 0.000 0.224 84 S C 1.710 176.347 174.600 0.062 0.000 1.029 84 S CA 0.531 58.779 58.200 0.080 0.000 0.946 84 S CB 0.536 63.894 63.200 0.264 0.000 0.797 84 S HN 0.055 nan 8.310 nan 0.000 0.504 85 V N -0.079 119.844 119.914 0.015 0.000 2.948 85 V HA 0.131 4.275 4.120 0.040 0.000 0.234 85 V C 2.005 178.077 176.094 -0.037 0.000 1.205 85 V CA 0.461 62.773 62.300 0.020 0.000 1.234 85 V CB -0.186 31.651 31.823 0.024 0.000 1.020 85 V HN 0.225 nan 8.190 nan 0.000 0.491 86 V N -0.579 119.286 119.914 -0.082 0.000 2.283 86 V HA -0.255 3.889 4.120 0.040 0.000 0.243 86 V C 2.541 178.544 176.094 -0.152 0.000 1.039 86 V CA 2.208 64.454 62.300 -0.090 0.000 1.016 86 V CB -0.600 31.200 31.823 -0.039 0.000 0.650 86 V HN 0.714 nan 8.190 nan 0.000 0.449 87 C N 1.827 120.947 119.300 -0.300 0.000 2.398 87 C HA -0.082 4.402 4.460 0.040 0.000 0.276 87 C C 0.710 175.614 174.990 -0.144 0.000 1.222 87 C CA 1.958 60.803 59.018 -0.287 0.000 1.746 87 C CB -1.643 25.858 27.740 -0.398 0.000 2.039 87 C HN 0.496 nan 8.230 nan 0.000 0.470 88 P HA -0.051 nan 4.420 nan 0.000 0.217 88 P C 1.636 178.905 177.300 -0.052 0.000 1.151 88 P CA 1.592 64.652 63.100 -0.066 0.000 0.828 88 P CB -0.306 31.366 31.700 -0.047 0.000 0.788 89 I N -0.985 119.555 120.570 -0.050 0.000 2.252 89 I HA -0.208 3.986 4.170 0.040 0.000 0.245 89 I C 2.449 178.549 176.117 -0.027 0.000 1.102 89 I CA 0.855 62.133 61.300 -0.037 0.000 1.385 89 I CB -0.663 37.320 38.000 -0.028 0.000 1.064 89 I HN -0.099 nan 8.210 nan 0.000 0.414 90 L N 1.128 122.329 121.223 -0.037 0.000 2.012 90 L HA -0.274 4.090 4.340 0.040 0.000 0.210 90 L C 2.016 178.871 176.870 -0.024 0.000 1.073 90 L CA 2.060 56.883 54.840 -0.029 0.000 0.748 90 L CB -0.879 41.160 42.059 -0.035 0.000 0.891 90 L HN 0.206 nan 8.230 nan 0.000 0.431 91 D N -0.471 119.909 120.400 -0.033 0.000 2.133 91 D HA -0.280 4.384 4.640 0.040 0.000 0.195 91 D C 2.065 178.380 176.300 0.025 0.000 0.997 91 D CA 1.669 55.659 54.000 -0.017 0.000 0.840 91 D CB -0.079 40.707 40.800 -0.022 0.000 0.947 91 D HN 0.604 nan 8.370 nan 0.000 0.452 92 E N 0.479 120.699 120.200 0.033 0.000 2.110 92 E HA -0.139 4.235 4.350 0.040 0.000 0.193 92 E C 2.046 178.755 176.600 0.181 0.000 0.988 92 E CA 0.791 57.260 56.400 0.114 0.000 0.804 92 E CB 0.103 29.795 29.700 -0.014 0.000 0.745 92 E HN 0.012 nan 8.360 nan 0.000 0.458 93 V N 0.973 120.935 119.914 0.080 0.000 2.343 93 V HA -0.259 3.884 4.120 0.040 0.000 0.247 93 V C 2.317 178.427 176.094 0.026 0.000 1.051 93 V CA 1.739 64.076 62.300 0.061 0.000 1.036 93 V CB -0.391 31.444 31.823 0.020 0.000 0.654 93 V HN 0.375 nan 8.190 nan 0.000 0.451 94 I N -0.705 119.866 120.570 0.002 0.000 2.493 94 I HA -0.231 3.963 4.170 0.040 0.000 0.254 94 I C 2.278 178.376 176.117 -0.031 0.000 1.160 94 I CA 1.416 62.695 61.300 -0.035 0.000 1.445 94 I CB -0.197 37.766 38.000 -0.063 0.000 1.086 94 I HN 0.281 nan 8.210 nan 0.000 0.433 95 M N 0.006 119.606 119.600 0.001 0.000 2.632 95 M HA 0.036 4.540 4.480 0.040 0.000 0.256 95 M C 1.301 177.510 176.300 -0.152 0.000 1.080 95 M CA 1.038 56.315 55.300 -0.039 0.000 1.084 95 M CB -0.089 32.534 32.600 0.039 0.000 1.439 95 M HN 0.459 nan 8.290 nan 0.000 0.509 96 G N -0.173 108.562 108.800 -0.108 0.000 2.141 96 G HA2 -0.227 3.757 3.960 0.040 0.000 0.195 96 G HA3 -0.227 3.757 3.960 0.040 0.000 0.195 96 G C -0.383 174.399 174.900 -0.197 0.000 1.012 96 G CA -0.647 44.358 45.100 -0.158 0.000 0.696 96 G HN 0.389 nan 8.290 nan 0.000 0.508 97 Y N 0.346 120.623 120.300 -0.039 0.000 2.334 97 Y HA 0.580 5.154 4.550 0.040 0.000 0.325 97 Y C 0.897 176.775 175.900 -0.037 0.000 1.308 97 Y CA -0.781 57.299 58.100 -0.034 0.000 1.389 97 Y CB 0.634 39.078 38.460 -0.026 0.000 1.328 97 Y HN 0.089 nan 8.280 nan 0.000 0.532 98 N N 0.317 119.117 118.700 0.168 0.000 2.438 98 N HA 0.420 5.184 4.740 0.040 0.000 0.282 98 N C -1.400 174.141 175.510 0.052 0.000 1.037 98 N CA -0.242 52.852 53.050 0.073 0.000 0.942 98 N CB 1.190 39.701 38.487 0.039 0.000 1.136 98 N HN 0.474 nan 8.380 nan 0.000 0.481 99 C N 0.367 119.679 119.300 0.020 0.000 2.802 99 C HA 0.701 5.184 4.460 0.040 0.000 0.307 99 C C 0.067 175.036 174.990 -0.034 0.000 1.222 99 C CA -0.570 58.444 59.018 -0.007 0.000 1.580 99 C CB 1.925 29.659 27.740 -0.010 0.000 2.119 99 C HN 0.590 nan 8.230 nan 0.000 0.479 100 T N 2.299 116.820 114.554 -0.056 0.000 2.886 100 T HA 0.638 5.011 4.350 0.040 0.000 0.292 100 T C -0.860 173.763 174.700 -0.129 0.000 1.012 100 T CA -0.177 61.834 62.100 -0.148 0.000 0.982 100 T CB 0.866 69.587 68.868 -0.246 0.000 1.018 100 T HN 0.465 nan 8.240 nan 0.000 0.451 101 I N 3.101 123.576 120.570 -0.158 0.000 2.406 101 I HA 0.485 4.679 4.170 0.040 0.000 0.290 101 I C -0.911 175.137 176.117 -0.116 0.000 0.999 101 I CA -0.786 60.476 61.300 -0.063 0.000 1.124 101 I CB 1.271 39.269 38.000 -0.004 0.000 1.289 101 I HN 0.486 nan 8.210 nan 0.000 0.441 102 F N 3.984 123.979 119.950 0.074 0.000 2.432 102 F HA 0.706 5.260 4.527 0.044 0.000 0.329 102 F C 0.582 176.440 175.800 0.098 0.000 1.076 102 F CA -0.556 57.502 58.000 0.098 0.000 1.018 102 F CB 1.628 40.702 39.000 0.123 0.000 1.201 102 F HN 0.412 nan 8.300 nan 0.000 0.489 103 A N 2.706 125.716 122.820 0.316 0.000 2.318 103 A HA 0.652 4.996 4.320 0.040 0.000 0.324 103 A C -2.053 175.674 177.584 0.239 0.000 1.170 103 A CA -0.534 51.635 52.037 0.220 0.000 0.810 103 A CB 0.588 19.665 19.000 0.129 0.000 1.198 103 A HN 0.726 nan 8.150 nan 0.000 0.484 104 Y N 1.376 121.709 120.300 0.055 0.000 2.406 104 Y HA 0.629 5.202 4.550 0.038 0.000 0.340 104 Y C 0.142 176.006 175.900 -0.060 0.000 0.975 104 Y CA 0.418 58.508 58.100 -0.017 0.000 1.056 104 Y CB 1.960 40.388 38.460 -0.054 0.000 1.210 104 Y HN 1.421 nan 8.280 nan 0.000 0.448 105 G N 4.374 112.830 108.800 -0.573 0.000 2.336 105 G HA2 0.203 4.187 3.960 0.040 0.000 0.300 105 G HA3 0.203 4.187 3.960 0.040 0.000 0.300 105 G C -1.950 172.745 174.900 -0.342 0.000 1.375 105 G CA -0.874 44.011 45.100 -0.357 0.000 0.885 105 G HN 0.866 nan 8.290 nan 0.000 0.599 106 Q N -0.113 119.556 119.800 -0.218 0.000 2.373 106 Q HA 0.504 4.868 4.340 0.040 0.000 0.255 106 Q C 0.063 175.987 176.000 -0.126 0.000 0.980 106 Q CA 0.180 55.880 55.803 -0.172 0.000 0.882 106 Q CB 0.481 29.152 28.738 -0.112 0.000 1.249 106 Q HN 0.422 nan 8.270 nan 0.000 0.438 107 T N 2.070 116.558 114.554 -0.111 0.000 2.891 107 T HA 0.247 4.621 4.350 0.040 0.000 0.296 107 T C 1.061 175.729 174.700 -0.052 0.000 1.025 107 T CA 1.148 63.203 62.100 -0.076 0.000 1.149 107 T CB 0.019 68.848 68.868 -0.065 0.000 1.007 107 T HN 1.023 nan 8.240 nan 0.000 0.528 108 G N 2.360 111.137 108.800 -0.038 0.000 2.175 108 G HA2 -0.310 3.674 3.960 0.040 0.000 0.244 108 G HA3 -0.310 3.674 3.960 0.040 0.000 0.244 108 G C 0.861 175.738 174.900 -0.039 0.000 0.982 108 G CA 0.643 45.724 45.100 -0.030 0.000 0.641 108 G HN 1.017 nan 8.290 nan 0.000 0.527 109 T N -2.336 112.192 114.554 -0.043 0.000 3.040 109 T HA 0.481 4.855 4.350 0.040 0.000 0.250 109 T C 1.969 176.650 174.700 -0.032 0.000 1.058 109 T CA 1.444 63.516 62.100 -0.047 0.000 0.988 109 T CB 0.725 69.562 68.868 -0.052 0.000 0.993 109 T HN 2.151 nan 8.240 nan 0.000 0.519 110 G N 1.562 110.362 108.800 -0.000 0.000 2.151 110 G HA2 -0.194 3.790 3.960 0.040 0.000 0.156 110 G HA3 -0.194 3.790 3.960 0.040 0.000 0.156 110 G C 0.612 175.578 174.900 0.109 0.000 1.017 110 G CA 0.120 45.264 45.100 0.073 0.000 0.686 110 G HN 0.473 nan 8.290 nan 0.000 0.503 111 K N -0.301 120.132 120.400 0.055 0.000 1.991 111 K HA -0.101 4.243 4.320 0.040 0.000 0.212 111 K C 2.602 179.242 176.600 0.068 0.000 1.049 111 K CA 2.112 58.431 56.287 0.053 0.000 0.932 111 K CB -0.350 32.162 32.500 0.020 0.000 0.717 111 K HN 0.325 nan 8.250 nan 0.000 0.441 112 T N 1.154 115.749 114.554 0.068 0.000 2.708 112 T HA -0.154 4.220 4.350 0.040 0.000 0.266 112 T C 1.538 176.282 174.700 0.074 0.000 1.037 112 T CA 1.228 63.366 62.100 0.062 0.000 1.146 112 T CB -0.420 68.483 68.868 0.059 0.000 0.865 112 T HN 0.187 nan 8.240 nan 0.000 0.435 113 F N 1.984 121.926 119.950 -0.013 0.000 2.115 113 F HA -0.225 4.326 4.527 0.039 0.000 0.300 113 F C 2.421 178.206 175.800 -0.025 0.000 1.092 113 F CA 1.560 59.550 58.000 -0.016 0.000 1.245 113 F CB -0.635 38.354 39.000 -0.018 0.000 0.995 113 F HN 0.077 nan 8.300 nan 0.000 0.481 114 T N 0.514 115.117 114.554 0.083 0.000 2.809 114 T HA -0.109 4.265 4.350 0.040 0.000 0.260 114 T C 2.002 176.651 174.700 -0.085 0.000 1.039 114 T CA 1.450 63.541 62.100 -0.014 0.000 1.141 114 T CB -0.076 68.823 68.868 0.052 0.000 0.869 114 T HN 0.138 nan 8.240 nan 0.000 0.437 115 M N 0.863 120.438 119.600 -0.042 0.000 2.236 115 M HA 0.092 4.596 4.480 0.040 0.000 0.266 115 M C 1.869 178.107 176.300 -0.104 0.000 1.070 115 M CA 1.477 56.745 55.300 -0.053 0.000 1.137 115 M CB -0.636 31.959 32.600 -0.008 0.000 1.378 115 M HN 0.357 nan 8.290 nan 0.000 0.426 116 E N -0.653 119.480 120.200 -0.112 0.000 2.256 116 E HA 0.319 4.693 4.350 0.040 0.000 0.198 116 E C 0.993 177.486 176.600 -0.179 0.000 0.908 116 E CA 0.362 56.685 56.400 -0.129 0.000 0.915 116 E CB 0.493 30.149 29.700 -0.074 0.000 0.890 116 E HN 0.459 nan 8.360 nan 0.000 0.484 117 G N 1.502 110.138 108.800 -0.274 0.000 2.681 117 G HA2 -0.239 3.744 3.960 0.040 0.000 0.220 117 G HA3 -0.239 3.744 3.960 0.040 0.000 0.220 117 G C -0.607 174.170 174.900 -0.205 0.000 1.353 117 G CA -0.178 44.652 45.100 -0.451 0.000 0.872 117 G HN 0.185 nan 8.290 nan 0.000 0.557 118 E N -0.724 119.385 120.200 -0.152 0.000 2.446 118 E HA 0.585 4.959 4.350 0.040 0.000 0.276 118 E C -0.395 176.228 176.600 0.038 0.000 0.969 118 E CA -1.233 55.175 56.400 0.013 0.000 0.800 118 E CB 1.213 30.986 29.700 0.122 0.000 1.341 118 E HN 0.422 nan 8.360 nan 0.000 0.460 119 R N 0.522 121.074 120.500 0.088 0.000 2.410 119 R HA 0.366 4.730 4.340 0.040 0.000 0.288 119 R C -0.453 175.916 176.300 0.115 0.000 1.051 119 R CA -0.411 55.755 56.100 0.110 0.000 1.021 119 R CB 0.853 31.236 30.300 0.137 0.000 1.032 119 R HN 0.410 nan 8.270 nan 0.000 0.481 120 S N 4.490 120.273 115.700 0.139 0.000 2.549 120 S HA 0.163 4.657 4.470 0.040 0.000 0.283 120 S C -1.884 172.794 174.600 0.131 0.000 1.320 120 S CA -0.797 57.505 58.200 0.170 0.000 1.058 120 S CB 0.231 63.618 63.200 0.312 0.000 0.882 120 S HN 0.368 nan 8.310 nan 0.000 0.498 121 P HA 0.101 nan 4.420 nan 0.000 0.269 121 P C 0.329 177.656 177.300 0.044 0.000 1.217 121 P CA 0.108 63.248 63.100 0.066 0.000 0.783 121 P CB 0.114 31.846 31.700 0.054 0.000 0.898 122 N N 0.719 119.438 118.700 0.031 0.000 2.741 122 N HA -0.218 4.546 4.740 0.040 0.000 0.250 122 N C -0.413 175.095 175.510 -0.003 0.000 1.115 122 N CA 1.385 54.441 53.050 0.010 0.000 0.724 122 N CB -1.718 36.767 38.487 -0.004 0.000 1.090 122 N HN 0.654 nan 8.380 nan 0.000 0.558 123 E N -1.698 118.512 120.200 0.016 0.000 2.586 123 E HA -0.334 4.040 4.350 0.040 0.000 0.259 123 E C 0.603 177.174 176.600 -0.048 0.000 1.107 123 E CA 0.920 57.323 56.400 0.005 0.000 0.754 123 E CB -1.152 28.550 29.700 0.003 0.000 1.335 123 E HN 0.750 nan 8.360 nan 0.000 0.411 124 E N -0.582 119.565 120.200 -0.087 0.000 2.150 124 E HA -0.119 4.254 4.350 0.040 0.000 0.193 124 E C 0.088 176.415 176.600 -0.455 0.000 0.985 124 E CA 1.031 57.250 56.400 -0.301 0.000 0.814 124 E CB 0.297 29.750 29.700 -0.412 0.000 0.752 124 E HN 0.355 nan 8.360 nan 0.000 0.466 125 Y N -0.498 119.781 120.300 -0.035 0.000 2.570 125 Y HA 0.209 4.784 4.550 0.040 0.000 0.345 125 Y C 0.419 176.269 175.900 -0.082 0.000 1.014 125 Y CA -1.024 57.037 58.100 -0.065 0.000 1.063 125 Y CB 1.647 40.062 38.460 -0.075 0.000 1.272 125 Y HN -0.173 nan 8.280 nan 0.000 0.477 126 T N -1.529 113.055 114.554 0.051 0.000 2.813 126 T HA -0.027 4.346 4.350 0.040 0.000 0.297 126 T C 1.089 175.711 174.700 -0.130 0.000 1.036 126 T CA -0.608 61.446 62.100 -0.078 0.000 1.044 126 T CB 0.544 69.303 68.868 -0.181 0.000 0.993 126 T HN 0.938 nan 8.240 nan 0.000 0.535 127 W N 2.165 123.307 121.300 -0.262 0.000 2.392 127 W HA -0.104 4.580 4.660 0.040 0.000 0.279 127 W C 1.177 177.568 176.519 -0.213 0.000 1.225 127 W CA 1.272 58.446 57.345 -0.286 0.000 1.233 127 W CB -0.686 28.448 29.460 -0.542 0.000 1.122 127 W HN 0.947 nan 8.180 nan 0.000 0.561 128 E N 0.599 120.127 120.200 -1.119 0.000 2.371 128 E HA -0.085 4.289 4.350 0.040 0.000 0.194 128 E C 1.400 177.562 176.600 -0.730 0.000 1.012 128 E CA 0.820 56.502 56.400 -1.197 0.000 0.860 128 E CB -0.441 28.402 29.700 -1.428 0.000 0.811 128 E HN 0.427 nan 8.360 nan 0.000 0.502 129 E N 1.014 120.929 120.200 -0.474 0.000 2.476 129 E HA 0.007 4.380 4.350 0.040 0.000 0.199 129 E C 0.001 176.340 176.600 -0.435 0.000 1.021 129 E CA -0.168 56.022 56.400 -0.349 0.000 0.907 129 E CB 0.287 29.896 29.700 -0.153 0.000 0.974 129 E HN 0.136 nan 8.360 nan 0.000 0.489 130 D N 1.909 122.081 120.400 -0.380 0.000 2.401 130 D HA -0.001 4.663 4.640 0.040 0.000 0.254 130 D C -1.713 174.317 176.300 -0.450 0.000 1.192 130 D CA -1.791 51.936 54.000 -0.454 0.000 0.885 130 D CB 1.388 42.093 40.800 -0.158 0.000 1.147 130 D HN -0.109 nan 8.370 nan 0.000 0.478 131 P HA -0.030 nan 4.420 nan 0.000 0.223 131 P C 1.266 178.438 177.300 -0.213 0.000 1.151 131 P CA 0.732 63.623 63.100 -0.348 0.000 0.787 131 P CB 0.243 31.756 31.700 -0.311 0.000 0.788 132 L N -1.956 119.161 121.223 -0.176 0.000 2.558 132 L HA 0.168 4.532 4.340 0.040 0.000 0.225 132 L C 1.158 177.870 176.870 -0.264 0.000 1.128 132 L CA -0.442 54.311 54.840 -0.145 0.000 0.868 132 L CB -0.874 41.183 42.059 -0.003 0.000 1.006 132 L HN -0.142 nan 8.230 nan 0.000 0.454 133 A N 0.735 123.429 122.820 -0.211 0.000 2.565 133 A HA 0.380 4.724 4.320 0.040 0.000 0.237 133 A C 0.821 178.251 177.584 -0.256 0.000 1.053 133 A CA 0.771 52.697 52.037 -0.185 0.000 0.755 133 A CB -0.048 18.872 19.000 -0.133 0.000 0.980 133 A HN 0.313 nan 8.150 nan 0.000 0.506 134 G N 0.156 108.811 108.800 -0.241 0.000 2.940 134 G HA2 0.454 4.438 3.960 0.040 0.000 0.164 134 G HA3 0.454 4.438 3.960 0.040 0.000 0.164 134 G C 0.920 175.738 174.900 -0.137 0.000 1.326 134 G CA -0.140 44.815 45.100 -0.241 0.000 1.020 134 G HN 0.584 nan 8.290 nan 0.000 0.586 135 I N -0.007 120.497 120.570 -0.110 0.000 2.202 135 I HA -0.085 4.109 4.170 0.040 0.000 0.242 135 I C 2.665 178.744 176.117 -0.064 0.000 1.091 135 I CA 0.954 62.224 61.300 -0.050 0.000 1.368 135 I CB -0.197 37.776 38.000 -0.045 0.000 1.058 135 I HN 0.308 nan 8.210 nan 0.000 0.410 136 I N 1.178 121.656 120.570 -0.153 0.000 2.113 136 I HA -0.187 4.007 4.170 0.040 0.000 0.238 136 I C -0.301 175.725 176.117 -0.152 0.000 1.070 136 I CA 1.538 62.676 61.300 -0.271 0.000 1.332 136 I CB -1.827 35.837 38.000 -0.560 0.000 1.044 136 I HN 0.177 nan 8.210 nan 0.000 0.402 137 P HA -0.151 nan 4.420 nan 0.000 0.217 137 P C 1.469 178.903 177.300 0.224 0.000 1.150 137 P CA 1.586 64.752 63.100 0.110 0.000 0.832 137 P CB -0.185 31.621 31.700 0.177 0.000 0.787 138 R N -0.502 120.046 120.500 0.079 0.000 2.073 138 R HA -0.061 4.303 4.340 0.040 0.000 0.234 138 R C 2.486 178.904 176.300 0.197 0.000 1.134 138 R CA 2.020 58.138 56.100 0.031 0.000 0.952 138 R CB -1.442 28.776 30.300 -0.137 0.000 0.850 138 R HN 0.195 nan 8.270 nan 0.000 0.433 139 T N 1.905 116.566 114.554 0.178 0.000 2.635 139 T HA -0.159 4.214 4.350 0.040 0.000 0.267 139 T C 1.927 176.736 174.700 0.182 0.000 1.040 139 T CA 1.374 63.572 62.100 0.164 0.000 1.156 139 T CB -0.249 68.664 68.868 0.075 0.000 0.863 139 T HN 0.133 nan 8.240 nan 0.000 0.430 140 L N -0.066 121.282 121.223 0.208 0.000 2.056 140 L HA -0.115 4.249 4.340 0.040 0.000 0.207 140 L C 2.687 179.836 176.870 0.466 0.000 1.078 140 L CA 1.390 56.409 54.840 0.298 0.000 0.749 140 L CB -0.702 41.543 42.059 0.310 0.000 0.901 140 L HN 0.420 nan 8.230 nan 0.000 0.433 141 H N 0.121 119.437 119.070 0.410 0.000 2.319 141 H HA -0.188 4.392 4.556 0.040 0.000 0.299 141 H C 2.203 177.688 175.328 0.261 0.000 1.092 141 H CA 1.702 57.974 56.048 0.373 0.000 1.302 141 H CB 0.300 30.159 29.762 0.162 0.000 1.373 141 H HN 0.302 nan 8.280 nan 0.000 0.497 142 Q N 0.582 120.567 119.800 0.308 0.000 2.167 142 Q HA -0.073 4.291 4.340 0.040 0.000 0.202 142 Q C 2.775 178.804 176.000 0.049 0.000 0.970 142 Q CA 0.733 56.656 55.803 0.201 0.000 0.855 142 Q CB -0.238 28.654 28.738 0.257 0.000 0.911 142 Q HN 0.582 nan 8.270 nan 0.000 0.438 143 I N -0.257 120.310 120.570 -0.004 0.000 2.163 143 I HA -0.286 3.908 4.170 0.040 0.000 0.243 143 I C 1.785 177.690 176.117 -0.352 0.000 1.085 143 I CA 1.205 62.374 61.300 -0.219 0.000 1.347 143 I CB -0.272 37.546 38.000 -0.303 0.000 1.044 143 I HN 0.079 nan 8.210 nan 0.000 0.408 144 F N 0.620 120.553 119.950 -0.028 0.000 2.186 144 F HA -0.175 4.376 4.527 0.040 0.000 0.299 144 F C 2.523 178.273 175.800 -0.083 0.000 1.090 144 F CA 1.255 59.256 58.000 0.002 0.000 1.307 144 F CB -0.473 38.579 39.000 0.086 0.000 1.019 144 F HN 0.008 nan 8.300 nan 0.000 0.489 145 E N 0.751 120.969 120.200 0.029 0.000 2.047 145 E HA -0.153 4.221 4.350 0.040 0.000 0.191 145 E C 2.026 178.608 176.600 -0.029 0.000 0.987 145 E CA 1.434 57.824 56.400 -0.017 0.000 0.799 145 E CB -0.101 29.585 29.700 -0.023 0.000 0.752 145 E HN 0.212 nan 8.360 nan 0.000 0.449 146 K N -0.356 120.002 120.400 -0.070 0.000 2.097 146 K HA -0.042 4.302 4.320 0.040 0.000 0.205 146 K C 1.972 178.472 176.600 -0.166 0.000 1.050 146 K CA 1.064 57.291 56.287 -0.099 0.000 0.938 146 K CB 0.013 32.448 32.500 -0.108 0.000 0.718 146 K HN 0.210 nan 8.250 nan 0.000 0.442 147 L N 0.286 121.320 121.223 -0.316 0.000 2.463 147 L HA 0.054 4.418 4.340 0.040 0.000 0.219 147 L C 0.600 177.328 176.870 -0.236 0.000 1.088 147 L CA 0.063 54.611 54.840 -0.488 0.000 0.849 147 L CB 0.214 41.552 42.059 -1.201 0.000 1.012 147 L HN -0.037 nan 8.230 nan 0.000 0.468 148 T N 1.806 116.337 114.554 -0.038 0.000 2.817 148 T HA -0.055 4.318 4.350 0.040 0.000 0.295 148 T C 0.696 175.480 174.700 0.140 0.000 0.958 148 T CA 0.256 62.488 62.100 0.220 0.000 1.157 148 T CB 0.111 69.140 68.868 0.269 0.000 0.898 148 T HN 0.462 nan 8.240 nan 0.000 0.536 149 D N 3.560 124.065 120.400 0.176 0.000 2.811 149 D HA -0.200 4.463 4.640 0.040 0.000 0.231 149 D C -0.214 176.126 176.300 0.068 0.000 1.157 149 D CA 0.465 54.531 54.000 0.110 0.000 0.716 149 D CB -0.985 39.870 40.800 0.091 0.000 1.077 149 D HN 0.465 nan 8.370 nan 0.000 0.428 150 N N -0.051 118.681 118.700 0.053 0.000 2.401 150 N HA 0.372 5.136 4.740 0.040 0.000 0.264 150 N C 1.408 176.930 175.510 0.020 0.000 1.238 150 N CA 0.619 53.682 53.050 0.021 0.000 0.889 150 N CB 0.742 39.223 38.487 -0.009 0.000 1.196 150 N HN 0.566 nan 8.380 nan 0.000 0.511 151 G N -0.151 108.675 108.800 0.043 0.000 2.179 151 G HA2 -0.220 3.764 3.960 0.040 0.000 0.220 151 G HA3 -0.220 3.764 3.960 0.040 0.000 0.220 151 G C -0.019 174.913 174.900 0.054 0.000 0.990 151 G CA -0.050 45.074 45.100 0.039 0.000 0.646 151 G HN 0.287 nan 8.290 nan 0.000 0.517 152 T N 1.557 116.160 114.554 0.082 0.000 2.815 152 T HA 0.535 4.909 4.350 0.040 0.000 0.289 152 T C -0.316 174.547 174.700 0.272 0.000 1.000 152 T CA -0.528 61.645 62.100 0.123 0.000 0.958 152 T CB 1.825 70.723 68.868 0.049 0.000 0.944 152 T HN 0.380 nan 8.240 nan 0.000 0.442 153 E N 3.002 123.331 120.200 0.215 0.000 2.338 153 E HA 0.573 4.947 4.350 0.040 0.000 0.272 153 E C -0.500 176.278 176.600 0.297 0.000 1.029 153 E CA -0.542 55.984 56.400 0.211 0.000 0.872 153 E CB 0.701 30.454 29.700 0.088 0.000 1.015 153 E HN 0.656 nan 8.360 nan 0.000 0.417 154 F N -1.028 118.945 119.950 0.039 0.000 2.693 154 F HA 0.604 5.155 4.527 0.040 0.000 0.309 154 F C -1.080 174.747 175.800 0.045 0.000 1.129 154 F CA -1.054 56.965 58.000 0.032 0.000 0.948 154 F CB 1.248 40.243 39.000 -0.008 0.000 1.315 154 F HN 0.336 nan 8.300 nan 0.000 0.447 155 S N 1.010 116.731 115.700 0.034 0.000 2.548 155 S HA 0.881 5.375 4.470 0.040 0.000 0.286 155 S C -1.676 172.989 174.600 0.107 0.000 1.098 155 S CA -0.797 57.374 58.200 -0.049 0.000 0.930 155 S CB 1.785 64.945 63.200 -0.066 0.000 1.070 155 S HN 0.826 nan 8.310 nan 0.000 0.480 156 V N 2.347 122.306 119.914 0.076 0.000 2.448 156 V HA 0.559 4.703 4.120 0.040 0.000 0.295 156 V C -0.375 175.764 176.094 0.075 0.000 1.025 156 V CA -0.575 61.787 62.300 0.104 0.000 0.859 156 V CB 1.558 33.444 31.823 0.105 0.000 0.988 156 V HN 0.895 nan 8.190 nan 0.000 0.431 157 K N 3.338 123.782 120.400 0.073 0.000 2.316 157 K HA 0.833 5.177 4.320 0.040 0.000 0.251 157 K C -1.122 175.500 176.600 0.036 0.000 0.934 157 K CA -0.713 55.596 56.287 0.036 0.000 0.802 157 K CB 2.710 35.229 32.500 0.031 0.000 1.171 157 K HN 0.592 nan 8.250 nan 0.000 0.426 158 V N -1.366 118.542 119.914 -0.010 0.000 2.876 158 V HA 0.807 4.951 4.120 0.040 0.000 0.312 158 V C -0.575 175.392 176.094 -0.211 0.000 1.085 158 V CA -0.646 61.594 62.300 -0.100 0.000 0.945 158 V CB 1.675 33.470 31.823 -0.048 0.000 1.017 158 V HN 0.914 nan 8.190 nan 0.000 0.428 159 S N 3.313 118.809 115.700 -0.339 0.000 2.618 159 S HA 0.892 5.386 4.470 0.040 0.000 0.277 159 S C -1.448 172.876 174.600 -0.460 0.000 1.138 159 S CA -0.776 57.239 58.200 -0.307 0.000 0.844 159 S CB 1.971 65.081 63.200 -0.151 0.000 1.127 159 S HN 1.839 nan 8.310 nan 0.000 0.474 160 L N 1.883 122.931 121.223 -0.293 0.000 2.518 160 L HA 0.697 5.061 4.340 0.040 0.000 0.262 160 L C -1.791 175.056 176.870 -0.038 0.000 0.982 160 L CA -0.544 54.166 54.840 -0.217 0.000 0.873 160 L CB 1.296 43.229 42.059 -0.209 0.000 1.198 160 L HN 0.879 nan 8.230 nan 0.000 0.427 161 L N 4.084 125.311 121.223 0.007 0.000 2.322 161 L HA 0.711 5.075 4.340 0.040 0.000 0.281 161 L C -0.760 176.189 176.870 0.131 0.000 1.014 161 L CA 0.282 55.160 54.840 0.064 0.000 0.815 161 L CB 1.543 43.624 42.059 0.036 0.000 1.247 161 L HN 0.662 nan 8.230 nan 0.000 0.421 162 E N 5.567 125.893 120.200 0.209 0.000 2.288 162 E HA 0.523 4.897 4.350 0.040 0.000 0.268 162 E C -1.304 175.504 176.600 0.347 0.000 0.885 162 E CA -0.708 55.858 56.400 0.276 0.000 0.767 162 E CB 2.760 32.658 29.700 0.330 0.000 1.220 162 E HN 0.507 nan 8.360 nan 0.000 0.427 163 I N 2.239 123.003 120.570 0.323 0.000 2.418 163 I HA 0.336 4.530 4.170 0.040 0.000 0.287 163 I C -1.330 175.008 176.117 0.367 0.000 1.008 163 I CA -0.895 60.602 61.300 0.327 0.000 1.104 163 I CB 1.044 39.202 38.000 0.264 0.000 1.264 163 I HN 0.486 nan 8.210 nan 0.000 0.438 164 Y N 6.608 127.105 120.300 0.329 0.000 2.396 164 Y HA 0.272 4.849 4.550 0.044 0.000 0.332 164 Y C 0.655 176.707 175.900 0.254 0.000 1.034 164 Y CA -0.790 57.454 58.100 0.240 0.000 1.057 164 Y CB 1.319 39.950 38.460 0.286 0.000 1.220 164 Y HN 0.718 nan 8.280 nan 0.000 0.440 165 N N 4.662 123.118 118.700 -0.406 0.000 2.710 165 N HA -0.243 4.521 4.740 0.040 0.000 0.249 165 N C -0.599 174.925 175.510 0.023 0.000 1.059 165 N CA 1.223 54.167 53.050 -0.177 0.000 0.720 165 N CB -0.252 38.205 38.487 -0.051 0.000 0.983 165 N HN 0.932 nan 8.380 nan 0.000 0.544 166 E N -1.915 118.314 120.200 0.047 0.000 2.791 166 E HA -0.213 4.161 4.350 0.040 0.000 0.271 166 E C -0.658 175.966 176.600 0.041 0.000 1.044 166 E CA 1.360 57.789 56.400 0.048 0.000 0.814 166 E CB -1.392 28.319 29.700 0.018 0.000 1.400 166 E HN 0.742 nan 8.360 nan 0.000 0.423 167 E N -0.227 120.029 120.200 0.093 0.000 2.263 167 E HA 0.642 5.016 4.350 0.040 0.000 0.264 167 E C 0.214 176.699 176.600 -0.192 0.000 0.923 167 E CA -0.894 55.463 56.400 -0.072 0.000 0.802 167 E CB 1.616 31.267 29.700 -0.080 0.000 1.228 167 E HN -0.024 nan 8.360 nan 0.000 0.417 168 L N 2.187 123.155 121.223 -0.425 0.000 2.307 168 L HA 0.541 4.905 4.340 0.040 0.000 0.284 168 L C -0.942 175.575 176.870 -0.590 0.000 1.023 168 L CA -0.628 54.030 54.840 -0.302 0.000 0.810 168 L CB 0.556 42.519 42.059 -0.160 0.000 1.231 168 L HN 0.430 nan 8.230 nan 0.000 0.423 169 F N 0.569 120.574 119.950 0.092 0.000 2.565 169 F HA 0.313 4.864 4.527 0.039 0.000 0.313 169 F C -0.053 175.780 175.800 0.056 0.000 1.091 169 F CA -0.799 57.248 58.000 0.078 0.000 0.915 169 F CB 2.030 41.100 39.000 0.117 0.000 1.208 169 F HN 0.335 nan 8.300 nan 0.000 0.453 170 D N 3.303 123.819 120.400 0.193 0.000 2.454 170 D HA 0.214 4.878 4.640 0.040 0.000 0.225 170 D C 0.137 176.493 176.300 0.093 0.000 1.081 170 D CA -0.169 53.891 54.000 0.101 0.000 0.864 170 D CB 1.131 41.961 40.800 0.050 0.000 1.040 170 D HN 0.359 nan 8.370 nan 0.000 0.517 171 L N 4.046 125.317 121.223 0.080 0.000 2.645 171 L HA 0.141 4.505 4.340 0.040 0.000 0.235 171 L C 1.416 178.289 176.870 0.006 0.000 1.150 171 L CA 0.476 55.345 54.840 0.048 0.000 0.911 171 L CB -0.357 41.745 42.059 0.072 0.000 1.077 171 L HN 0.559 nan 8.230 nan 0.000 0.438 172 L N -1.238 119.977 121.223 -0.013 0.000 2.685 172 L HA 0.152 4.515 4.340 0.040 0.000 0.235 172 L C 0.904 177.760 176.870 -0.023 0.000 1.070 172 L CA -0.158 54.663 54.840 -0.033 0.000 0.888 172 L CB 0.260 42.276 42.059 -0.073 0.000 1.203 172 L HN 0.182 nan 8.230 nan 0.000 0.499 173 N N 2.460 121.152 118.700 -0.012 0.000 2.418 173 N HA -0.017 4.747 4.740 0.040 0.000 0.277 173 N C -1.930 173.577 175.510 -0.006 0.000 1.317 173 N CA -1.049 51.997 53.050 -0.007 0.000 0.922 173 N CB 1.057 39.546 38.487 0.003 0.000 1.194 173 N HN -0.030 nan 8.380 nan 0.000 0.485 174 P HA 0.067 nan 4.420 nan 0.000 0.245 174 P C -0.071 177.224 177.300 -0.008 0.000 1.212 174 P CA 0.552 63.645 63.100 -0.011 0.000 0.774 174 P CB 0.207 31.901 31.700 -0.010 0.000 0.999 175 S N -2.781 112.917 115.700 -0.004 0.000 2.846 175 S HA 0.325 4.819 4.470 0.040 0.000 0.249 175 S C 0.382 174.983 174.600 0.001 0.000 1.028 175 S CA -0.347 57.852 58.200 -0.002 0.000 1.043 175 S CB -0.541 62.658 63.200 -0.001 0.000 0.990 175 S HN 0.102 nan 8.310 nan 0.000 0.564 176 S N 1.235 116.937 115.700 0.004 0.000 2.599 176 S HA 0.636 5.130 4.470 0.040 0.000 0.287 176 S C -1.236 173.370 174.600 0.010 0.000 1.105 176 S CA -0.663 57.543 58.200 0.010 0.000 0.899 176 S CB 1.938 65.148 63.200 0.018 0.000 1.100 176 S HN 0.366 nan 8.310 nan 0.000 0.482 177 D N 0.895 121.303 120.400 0.013 0.000 2.277 177 D HA 0.225 4.889 4.640 0.040 0.000 0.250 177 D C 1.332 177.649 176.300 0.028 0.000 1.032 177 D CA -0.750 53.254 54.000 0.005 0.000 0.947 177 D CB 1.656 42.451 40.800 -0.008 0.000 1.159 177 D HN 0.281 nan 8.370 nan 0.000 0.460 178 V N 2.307 122.220 119.914 -0.002 0.000 2.277 178 V HA -0.341 3.803 4.120 0.040 0.000 0.253 178 V C 2.601 178.773 176.094 0.129 0.000 1.067 178 V CA 3.017 65.321 62.300 0.006 0.000 1.047 178 V CB -0.887 30.841 31.823 -0.158 0.000 0.649 178 V HN 0.812 nan 8.190 nan 0.000 0.447 179 S N -0.938 114.808 115.700 0.077 0.000 2.500 179 S HA -0.125 4.369 4.470 0.040 0.000 0.239 179 S C 0.732 175.442 174.600 0.185 0.000 0.989 179 S CA 0.604 58.893 58.200 0.148 0.000 0.951 179 S CB -0.578 62.657 63.200 0.059 0.000 0.759 179 S HN 0.769 nan 8.310 nan 0.000 0.523 180 E N 1.823 122.107 120.200 0.140 0.000 2.129 180 E HA 0.296 4.670 4.350 0.040 0.000 0.283 180 E C -0.342 176.282 176.600 0.040 0.000 1.080 180 E CA -0.431 56.017 56.400 0.079 0.000 0.867 180 E CB 0.524 30.254 29.700 0.050 0.000 1.056 180 E HN 0.277 nan 8.360 nan 0.000 0.404 181 R N 1.903 122.366 120.500 -0.062 0.000 2.615 181 R HA 0.365 4.729 4.340 0.040 0.000 0.270 181 R C -0.133 176.067 176.300 -0.166 0.000 1.081 181 R CA -0.211 55.729 56.100 -0.268 0.000 1.154 181 R CB 0.473 30.604 30.300 -0.281 0.000 1.063 181 R HN 0.395 nan 8.270 nan 0.000 0.519 182 L N 1.725 122.828 121.223 -0.201 0.000 2.344 182 L HA 0.404 4.768 4.340 0.040 0.000 0.272 182 L C 0.051 176.847 176.870 -0.123 0.000 1.035 182 L CA -1.064 53.713 54.840 -0.104 0.000 0.807 182 L CB 1.340 43.357 42.059 -0.071 0.000 1.237 182 L HN 0.290 nan 8.230 nan 0.000 0.442 183 Q N 2.301 122.051 119.800 -0.083 0.000 2.226 183 Q HA 0.555 4.919 4.340 0.040 0.000 0.256 183 Q C -0.827 175.017 176.000 -0.260 0.000 0.962 183 Q CA -0.352 55.323 55.803 -0.215 0.000 0.887 183 Q CB 2.677 31.260 28.738 -0.258 0.000 1.282 183 Q HN 0.571 nan 8.270 nan 0.000 0.449 184 M N 2.025 121.340 119.600 -0.475 0.000 2.393 184 M HA 0.635 5.139 4.480 0.040 0.000 0.316 184 M C -1.769 174.171 176.300 -0.599 0.000 1.087 184 M CA -0.389 54.720 55.300 -0.319 0.000 0.937 184 M CB 1.148 33.646 32.600 -0.169 0.000 1.668 184 M HN 0.495 nan 8.290 nan 0.000 0.438 185 F N 0.712 120.657 119.950 -0.009 0.000 2.613 185 F HA 0.474 5.026 4.527 0.042 0.000 0.314 185 F C -0.130 175.667 175.800 -0.005 0.000 1.075 185 F CA -0.906 57.091 58.000 -0.005 0.000 0.945 185 F CB 1.167 40.163 39.000 -0.006 0.000 1.310 185 F HN 0.481 nan 8.300 nan 0.000 0.467 186 D N 0.876 121.388 120.400 0.187 0.000 2.423 186 D HA -0.024 4.640 4.640 0.040 0.000 0.238 186 D C -0.774 175.583 176.300 0.095 0.000 1.142 186 D CA 0.504 54.569 54.000 0.107 0.000 0.884 186 D CB 0.957 41.801 40.800 0.074 0.000 1.199 186 D HN 0.407 nan 8.370 nan 0.000 0.438 187 D N 1.926 122.358 120.400 0.054 0.000 2.428 187 D HA 0.153 4.817 4.640 0.040 0.000 0.221 187 D C -1.816 174.495 176.300 0.017 0.000 1.123 187 D CA -2.213 51.806 54.000 0.032 0.000 0.869 187 D CB 1.427 42.240 40.800 0.021 0.000 1.032 187 D HN -0.044 nan 8.370 nan 0.000 0.506 188 P HA -0.047 nan 4.420 nan 0.000 0.222 188 P C 1.221 178.522 177.300 0.002 0.000 1.147 188 P CA 0.747 63.851 63.100 0.007 0.000 0.790 188 P CB 0.415 32.115 31.700 -0.001 0.000 0.780 189 R N 0.209 120.708 120.500 -0.000 0.000 2.064 189 R HA -0.061 4.302 4.340 0.040 0.000 0.228 189 R C 0.618 176.917 176.300 -0.002 0.000 1.144 189 R CA 1.429 57.527 56.100 -0.002 0.000 0.932 189 R CB -0.967 29.331 30.300 -0.003 0.000 0.833 189 R HN 0.399 nan 8.270 nan 0.000 0.429 190 N N -0.034 118.665 118.700 -0.003 0.000 2.444 190 N HA 0.219 4.982 4.740 0.040 0.000 0.262 190 N C 0.146 175.651 175.510 -0.009 0.000 0.974 190 N CA -0.152 52.894 53.050 -0.007 0.000 0.933 190 N CB 1.614 40.094 38.487 -0.011 0.000 1.137 190 N HN -0.020 nan 8.380 nan 0.000 0.498 191 K N 1.970 122.365 120.400 -0.008 0.000 2.360 191 K HA -0.164 4.180 4.320 0.040 0.000 0.201 191 K C 1.750 178.339 176.600 -0.019 0.000 1.046 191 K CA 1.688 57.972 56.287 -0.006 0.000 0.945 191 K CB -0.723 31.777 32.500 -0.000 0.000 0.750 191 K HN 0.871 nan 8.250 nan 0.000 0.464 192 R N -1.219 119.257 120.500 -0.040 0.000 2.362 192 R HA 0.239 4.603 4.340 0.040 0.000 0.227 192 R C 1.122 177.375 176.300 -0.078 0.000 0.905 192 R CA 0.339 56.390 56.100 -0.082 0.000 1.067 192 R CB -0.037 30.195 30.300 -0.113 0.000 1.078 192 R HN 0.243 nan 8.270 nan 0.000 0.516 193 G N 0.268 109.044 108.800 -0.041 0.000 2.531 193 G HA2 0.544 4.528 3.960 0.040 0.000 0.313 193 G HA3 0.544 4.528 3.960 0.040 0.000 0.313 193 G C -0.698 174.199 174.900 -0.004 0.000 1.238 193 G CA -0.197 44.887 45.100 -0.026 0.000 0.994 193 G HN 0.222 nan 8.290 nan 0.000 0.493 194 V N -2.526 117.393 119.914 0.009 0.000 3.130 194 V HA 0.684 4.828 4.120 0.040 0.000 0.310 194 V C -0.708 175.417 176.094 0.053 0.000 1.158 194 V CA -1.286 61.036 62.300 0.036 0.000 1.029 194 V CB 2.075 33.915 31.823 0.027 0.000 1.057 194 V HN 0.583 nan 8.190 nan 0.000 0.436 195 I N 3.539 124.170 120.570 0.101 0.000 2.362 195 I HA 0.442 4.636 4.170 0.040 0.000 0.289 195 I C -0.601 175.611 176.117 0.157 0.000 0.994 195 I CA -0.405 60.963 61.300 0.114 0.000 1.158 195 I CB 1.709 39.779 38.000 0.117 0.000 1.315 195 I HN 0.499 nan 8.210 nan 0.000 0.451 196 I N 5.931 126.559 120.570 0.096 0.000 2.291 196 I HA 0.218 4.412 4.170 0.040 0.000 0.290 196 I C 0.568 176.745 176.117 0.100 0.000 1.050 196 I CA -0.547 60.803 61.300 0.084 0.000 1.245 196 I CB 0.494 38.515 38.000 0.034 0.000 1.405 196 I HN 0.537 nan 8.210 nan 0.000 0.478 197 K N 4.786 125.289 120.400 0.171 0.000 2.379 197 K HA 0.332 4.676 4.320 0.040 0.000 0.284 197 K C 1.089 177.737 176.600 0.080 0.000 1.044 197 K CA 0.758 57.135 56.287 0.149 0.000 0.974 197 K CB 0.509 33.176 32.500 0.278 0.000 0.962 197 K HN 0.897 nan 8.250 nan 0.000 0.474 198 G N 3.171 111.999 108.800 0.047 0.000 2.176 198 G HA2 -0.257 3.727 3.960 0.040 0.000 0.253 198 G HA3 -0.257 3.727 3.960 0.040 0.000 0.253 198 G C -0.225 174.685 174.900 0.017 0.000 0.979 198 G CA 0.128 45.244 45.100 0.027 0.000 0.641 198 G HN 0.577 nan 8.290 nan 0.000 0.530 199 L N 2.045 123.277 121.223 0.016 0.000 2.418 199 L HA 0.487 4.851 4.340 0.040 0.000 0.274 199 L C 0.536 177.402 176.870 -0.006 0.000 1.135 199 L CA -0.362 54.480 54.840 0.004 0.000 0.870 199 L CB 0.446 42.506 42.059 0.002 0.000 1.154 199 L HN 0.199 nan 8.230 nan 0.000 0.462 200 E N 4.957 125.149 120.200 -0.013 0.000 2.316 200 E HA 0.122 4.496 4.350 0.040 0.000 0.275 200 E C -0.719 175.858 176.600 -0.038 0.000 1.029 200 E CA 0.059 56.447 56.400 -0.021 0.000 0.871 200 E CB 0.667 30.355 29.700 -0.020 0.000 1.022 200 E HN 0.593 nan 8.360 nan 0.000 0.418 201 E N 3.226 123.406 120.200 -0.033 0.000 2.145 201 E HA 0.321 4.695 4.350 0.040 0.000 0.270 201 E C -0.290 176.286 176.600 -0.040 0.000 0.906 201 E CA -0.596 55.779 56.400 -0.042 0.000 0.761 201 E CB 1.438 31.122 29.700 -0.027 0.000 1.116 201 E HN 0.287 nan 8.360 nan 0.000 0.408 202 I N 2.699 123.239 120.570 -0.050 0.000 2.336 202 I HA 0.158 4.352 4.170 0.040 0.000 0.292 202 I C 0.456 176.540 176.117 -0.055 0.000 0.991 202 I CA -0.456 60.819 61.300 -0.042 0.000 1.227 202 I CB 1.355 39.334 38.000 -0.034 0.000 1.366 202 I HN 0.360 nan 8.210 nan 0.000 0.466 203 T N 6.041 120.533 114.554 -0.103 0.000 2.814 203 T HA 0.263 4.637 4.350 0.040 0.000 0.297 203 T C 0.319 174.860 174.700 -0.264 0.000 0.956 203 T CA -0.261 61.712 62.100 -0.213 0.000 1.123 203 T CB 0.851 69.498 68.868 -0.368 0.000 0.902 203 T HN 0.293 nan 8.240 nan 0.000 0.528 204 V N 5.119 124.975 119.914 -0.096 0.000 2.318 204 V HA 0.188 4.331 4.120 0.040 0.000 0.271 204 V C 0.622 176.770 176.094 0.090 0.000 1.030 204 V CA -0.532 61.797 62.300 0.048 0.000 0.844 204 V CB 0.348 32.342 31.823 0.286 0.000 1.015 204 V HN 0.929 nan 8.190 nan 0.000 0.460 205 H N 2.969 122.088 119.070 0.082 0.000 2.436 205 H HA 0.071 4.651 4.556 0.040 0.000 0.294 205 H C 0.826 176.144 175.328 -0.017 0.000 1.048 205 H CA 1.276 57.349 56.048 0.041 0.000 1.353 205 H CB 0.209 29.965 29.762 -0.011 0.000 1.414 205 H HN 0.838 nan 8.280 nan 0.000 0.536 206 N N -1.551 117.046 118.700 -0.170 0.000 3.020 206 N HA 0.069 4.833 4.740 0.040 0.000 0.248 206 N C 0.138 175.045 175.510 -1.004 0.000 1.480 206 N CA -0.850 51.834 53.050 -0.610 0.000 0.874 206 N CB 1.120 39.483 38.487 -0.206 0.000 1.433 206 N HN 0.025 nan 8.380 nan 0.000 0.530 207 K N -1.330 118.473 120.400 -0.996 0.000 2.209 207 K HA -0.046 4.298 4.320 0.040 0.000 0.204 207 K C -0.147 176.449 176.600 -0.006 0.000 1.048 207 K CA 1.368 57.373 56.287 -0.469 0.000 0.940 207 K CB -0.245 32.179 32.500 -0.127 0.000 0.729 207 K HN 0.425 nan 8.250 nan 0.000 0.451 208 D N 1.493 121.874 120.400 -0.032 0.000 2.392 208 D HA -0.074 4.590 4.640 0.040 0.000 0.228 208 D C 0.786 177.121 176.300 0.059 0.000 1.003 208 D CA 0.762 54.815 54.000 0.088 0.000 0.917 208 D CB 0.242 41.078 40.800 0.061 0.000 0.890 208 D HN 0.532 nan 8.370 nan 0.000 0.532 209 E N -0.431 119.767 120.200 -0.003 0.000 2.460 209 E HA 0.025 4.399 4.350 0.040 0.000 0.200 209 E C 1.995 178.590 176.600 -0.007 0.000 1.011 209 E CA -0.126 56.283 56.400 0.015 0.000 0.912 209 E CB 0.823 30.550 29.700 0.045 0.000 0.953 209 E HN 0.005 nan 8.360 nan 0.000 0.494 210 V N 0.976 120.874 119.914 -0.027 0.000 2.255 210 V HA -0.318 3.826 4.120 0.040 0.000 0.247 210 V C 2.001 177.929 176.094 -0.277 0.000 1.051 210 V CA 2.004 64.239 62.300 -0.110 0.000 1.018 210 V CB -0.538 31.213 31.823 -0.120 0.000 0.641 210 V HN 0.374 nan 8.190 nan 0.000 0.445 211 Y N 0.335 120.255 120.300 -0.634 0.000 2.145 211 Y HA -0.301 4.273 4.550 0.040 0.000 0.286 211 Y C 2.921 178.636 175.900 -0.308 0.000 1.145 211 Y CA 2.212 59.890 58.100 -0.703 0.000 1.148 211 Y CB -0.143 37.805 38.460 -0.853 0.000 0.981 211 Y HN 0.254 nan 8.280 nan 0.000 0.507 212 Q N 0.809 120.506 119.800 -0.172 0.000 2.112 212 Q HA -0.254 4.110 4.340 0.040 0.000 0.206 212 Q C 2.134 178.039 176.000 -0.158 0.000 0.987 212 Q CA 2.452 58.167 55.803 -0.145 0.000 0.858 212 Q CB -0.492 28.222 28.738 -0.040 0.000 0.905 212 Q HN 0.712 nan 8.270 nan 0.000 0.420 213 I N 0.704 121.206 120.570 -0.114 0.000 2.252 213 I HA -0.303 3.891 4.170 0.040 0.000 0.245 213 I C 2.438 178.513 176.117 -0.070 0.000 1.102 213 I CA 0.815 62.080 61.300 -0.059 0.000 1.385 213 I CB -0.230 37.773 38.000 0.005 0.000 1.064 213 I HN 0.186 nan 8.210 nan 0.000 0.414 214 L N 0.141 121.284 121.223 -0.132 0.000 2.083 214 L HA -0.206 4.158 4.340 0.040 0.000 0.209 214 L C 2.462 179.193 176.870 -0.232 0.000 1.083 214 L CA 1.447 56.199 54.840 -0.147 0.000 0.752 214 L CB -0.797 41.121 42.059 -0.234 0.000 0.899 214 L HN 0.284 nan 8.230 nan 0.000 0.433 215 E N 0.510 120.477 120.200 -0.389 0.000 2.058 215 E HA -0.276 4.098 4.350 0.040 0.000 0.194 215 E C 2.202 178.705 176.600 -0.162 0.000 0.997 215 E CA 1.483 57.693 56.400 -0.317 0.000 0.801 215 E CB -0.049 29.433 29.700 -0.364 0.000 0.746 215 E HN 0.311 nan 8.360 nan 0.000 0.450 216 K N 0.149 120.473 120.400 -0.127 0.000 2.032 216 K HA -0.134 4.210 4.320 0.040 0.000 0.209 216 K C 2.124 178.690 176.600 -0.056 0.000 1.048 216 K CA 1.401 57.643 56.287 -0.076 0.000 0.927 216 K CB -0.600 31.865 32.500 -0.057 0.000 0.712 216 K HN 0.221 nan 8.250 nan 0.000 0.441 217 G N 0.227 109.003 108.800 -0.041 0.000 2.469 217 G HA2 -0.321 3.663 3.960 0.040 0.000 0.219 217 G HA3 -0.321 3.663 3.960 0.040 0.000 0.219 217 G C 1.559 176.452 174.900 -0.012 0.000 1.150 217 G CA 1.192 46.289 45.100 -0.006 0.000 0.763 217 G HN 0.415 nan 8.290 nan 0.000 0.561 218 A N 0.871 123.670 122.820 -0.036 0.000 1.929 218 A HA 0.387 4.731 4.320 0.040 0.000 0.216 218 A C 2.791 180.347 177.584 -0.046 0.000 1.176 218 A CA 2.054 54.071 52.037 -0.034 0.000 0.628 218 A CB -0.642 18.322 19.000 -0.060 0.000 0.816 218 A HN 0.768 nan 8.150 nan 0.000 0.444 219 A N -0.427 122.358 122.820 -0.059 0.000 1.898 219 A HA -0.097 4.247 4.320 0.040 0.000 0.216 219 A C 2.131 179.673 177.584 -0.070 0.000 1.181 219 A CA 1.676 53.676 52.037 -0.061 0.000 0.620 219 A CB -0.379 18.587 19.000 -0.058 0.000 0.819 219 A HN 0.458 nan 8.150 nan 0.000 0.442 220 K N -0.698 119.663 120.400 -0.065 0.000 2.097 220 K HA -0.082 4.262 4.320 0.040 0.000 0.206 220 K C 2.315 178.839 176.600 -0.128 0.000 1.049 220 K CA 1.151 57.390 56.287 -0.080 0.000 0.933 220 K CB -0.152 32.318 32.500 -0.051 0.000 0.717 220 K HN 0.354 nan 8.250 nan 0.000 0.442 221 R N -0.149 120.291 120.500 -0.101 0.000 2.115 221 R HA -0.071 4.293 4.340 0.040 0.000 0.230 221 R C 2.123 178.302 176.300 -0.202 0.000 1.111 221 R CA 1.372 57.386 56.100 -0.144 0.000 0.976 221 R CB -0.154 30.150 30.300 0.007 0.000 0.870 221 R HN 0.184 nan 8.270 nan 0.000 0.445 222 T N -0.147 114.330 114.554 -0.128 0.000 2.720 222 T HA -0.182 4.192 4.350 0.040 0.000 0.268 222 T C 1.940 176.540 174.700 -0.166 0.000 1.037 222 T CA 2.068 64.097 62.100 -0.117 0.000 1.144 222 T CB -0.345 68.477 68.868 -0.078 0.000 0.864 222 T HN 0.528 nan 8.240 nan 0.000 0.444 223 T N 0.726 115.171 114.554 -0.181 0.000 2.857 223 T HA 0.114 4.488 4.350 0.040 0.000 0.266 223 T C 2.260 176.774 174.700 -0.310 0.000 1.048 223 T CA 1.112 63.096 62.100 -0.194 0.000 1.139 223 T CB -0.526 68.251 68.868 -0.152 0.000 0.874 223 T HN 0.303 nan 8.240 nan 0.000 0.455 224 A N 2.015 124.558 122.820 -0.462 0.000 1.908 224 A HA 0.242 4.586 4.320 0.040 0.000 0.218 224 A C 2.854 179.955 177.584 -0.805 0.000 1.181 224 A CA 2.091 53.635 52.037 -0.821 0.000 0.627 224 A CB -1.497 16.687 19.000 -1.360 0.000 0.818 224 A HN 0.859 nan 8.150 nan 0.000 0.445 225 A N -1.340 121.138 122.820 -0.569 0.000 2.024 225 A HA -0.082 4.262 4.320 0.040 0.000 0.220 225 A C 2.239 179.701 177.584 -0.204 0.000 1.164 225 A CA 2.259 54.131 52.037 -0.275 0.000 0.643 225 A CB -0.998 17.935 19.000 -0.113 0.000 0.806 225 A HN 0.442 nan 8.150 nan 0.000 0.451 226 T N -0.142 114.282 114.554 -0.217 0.000 2.896 226 T HA 0.086 4.459 4.350 0.040 0.000 0.263 226 T C 1.668 176.276 174.700 -0.155 0.000 1.050 226 T CA 1.121 63.133 62.100 -0.147 0.000 1.140 226 T CB -0.197 68.595 68.868 -0.126 0.000 0.877 226 T HN 0.382 nan 8.240 nan 0.000 0.457 227 L N -0.527 120.562 121.223 -0.224 0.000 2.270 227 L HA 0.319 4.683 4.340 0.040 0.000 0.210 227 L C 0.719 177.461 176.870 -0.214 0.000 1.104 227 L CA 0.602 55.321 54.840 -0.202 0.000 0.804 227 L CB -0.054 41.867 42.059 -0.231 0.000 0.937 227 L HN 0.205 nan 8.230 nan 0.000 0.450 228 M N -0.030 119.386 119.600 -0.307 0.000 2.326 228 M HA 0.297 4.801 4.480 0.040 0.000 0.306 228 M C -0.922 175.283 176.300 -0.158 0.000 1.054 228 M CA -0.636 54.454 55.300 -0.349 0.000 0.922 228 M CB 2.100 34.193 32.600 -0.844 0.000 1.632 228 M HN -0.075 nan 8.290 nan 0.000 0.436 229 N N 1.888 120.604 118.700 0.027 0.000 2.492 229 N HA 0.263 5.027 4.740 0.040 0.000 0.262 229 N C 0.449 176.059 175.510 0.166 0.000 1.202 229 N CA 0.445 53.550 53.050 0.093 0.000 0.926 229 N CB 0.916 39.471 38.487 0.113 0.000 1.078 229 N HN 0.929 nan 8.380 nan 0.000 0.454 230 A N 1.368 124.252 122.820 0.107 0.000 2.715 230 A HA -0.296 4.048 4.320 0.040 0.000 0.301 230 A C 1.246 178.927 177.584 0.163 0.000 1.515 230 A CA 1.126 53.227 52.037 0.107 0.000 0.816 230 A CB -2.497 16.547 19.000 0.073 0.000 1.004 230 A HN 0.836 nan 8.150 nan 0.000 0.483 231 Y N 1.359 121.660 120.300 0.002 0.000 2.102 231 Y HA -0.330 4.245 4.550 0.042 0.000 0.280 231 Y C 2.629 178.543 175.900 0.024 0.000 1.178 231 Y CA 3.220 61.304 58.100 -0.027 0.000 1.146 231 Y CB -0.248 38.075 38.460 -0.227 0.000 0.968 231 Y HN 0.928 nan 8.280 nan 0.000 0.504 232 S N -2.058 113.693 115.700 0.085 0.000 2.453 232 S HA -0.110 4.384 4.470 0.040 0.000 0.231 232 S C 1.903 176.463 174.600 -0.067 0.000 1.005 232 S CA 1.167 59.374 58.200 0.011 0.000 0.949 232 S CB -0.381 62.860 63.200 0.067 0.000 0.774 232 S HN 0.374 nan 8.310 nan 0.000 0.510 233 S N 1.209 116.876 115.700 -0.055 0.000 2.456 233 S HA 0.266 4.760 4.470 0.040 0.000 0.224 233 S C 1.774 176.290 174.600 -0.140 0.000 1.035 233 S CA 0.019 58.171 58.200 -0.079 0.000 0.940 233 S CB 0.007 63.180 63.200 -0.044 0.000 0.799 233 S HN 0.541 nan 8.310 nan 0.000 0.508 234 R N 1.214 121.632 120.500 -0.136 0.000 2.404 234 R HA 0.217 4.581 4.340 0.040 0.000 0.237 234 R C 0.369 176.473 176.300 -0.326 0.000 0.907 234 R CA 0.033 56.016 56.100 -0.195 0.000 1.063 234 R CB 0.543 30.774 30.300 -0.114 0.000 1.134 234 R HN 0.313 nan 8.270 nan 0.000 0.529 235 S N 0.276 115.766 115.700 -0.350 0.000 2.646 235 S HA 0.299 4.793 4.470 0.040 0.000 0.276 235 S C -0.259 174.101 174.600 -0.401 0.000 1.222 235 S CA -0.731 57.239 58.200 -0.383 0.000 1.014 235 S CB 1.216 63.971 63.200 -0.742 0.000 0.991 235 S HN 0.110 nan 8.310 nan 0.000 0.533 236 H N 0.885 119.939 119.070 -0.027 0.000 2.472 236 H HA 0.619 5.200 4.556 0.041 0.000 0.338 236 H C -0.221 175.141 175.328 0.056 0.000 1.133 236 H CA -0.506 55.560 56.048 0.030 0.000 1.216 236 H CB 1.792 31.597 29.762 0.071 0.000 1.497 236 H HN 0.848 nan 8.280 nan 0.000 0.500 237 S N 1.167 116.979 115.700 0.186 0.000 2.526 237 S HA 0.527 5.021 4.470 0.040 0.000 0.293 237 S C -0.676 174.017 174.600 0.154 0.000 1.092 237 S CA -0.821 57.476 58.200 0.162 0.000 0.980 237 S CB 1.750 65.036 63.200 0.144 0.000 1.048 237 S HN 0.274 nan 8.310 nan 0.000 0.483 238 V N 3.498 123.489 119.914 0.129 0.000 2.325 238 V HA 0.417 4.561 4.120 0.040 0.000 0.280 238 V C -1.089 175.063 176.094 0.097 0.000 1.016 238 V CA -0.539 61.818 62.300 0.093 0.000 0.818 238 V CB 0.426 32.280 31.823 0.050 0.000 1.019 238 V HN 0.900 nan 8.190 nan 0.000 0.434 239 F N 3.770 123.727 119.950 0.011 0.000 2.413 239 F HA 0.503 5.053 4.527 0.039 0.000 0.359 239 F C 0.760 176.558 175.800 -0.002 0.000 1.122 239 F CA 0.297 58.303 58.000 0.010 0.000 1.160 239 F CB 0.880 39.886 39.000 0.010 0.000 1.146 239 F HN 0.421 nan 8.300 nan 0.000 0.514 240 S N 4.437 120.108 115.700 -0.047 0.000 2.475 240 S HA 0.679 5.173 4.470 0.040 0.000 0.298 240 S C -0.860 173.778 174.600 0.062 0.000 1.119 240 S CA -0.688 57.532 58.200 0.034 0.000 1.085 240 S CB 1.618 64.799 63.200 -0.030 0.000 1.028 240 S HN 0.352 nan 8.310 nan 0.000 0.489 241 V N 3.414 123.408 119.914 0.133 0.000 2.444 241 V HA 0.466 4.610 4.120 0.040 0.000 0.294 241 V C -0.180 175.954 176.094 0.067 0.000 1.022 241 V CA -0.650 61.729 62.300 0.132 0.000 0.850 241 V CB 1.724 33.650 31.823 0.173 0.000 0.992 241 V HN 0.870 nan 8.190 nan 0.000 0.426 242 T N 6.391 120.980 114.554 0.058 0.000 2.770 242 T HA 0.669 5.043 4.350 0.040 0.000 0.283 242 T C -0.261 174.479 174.700 0.067 0.000 0.988 242 T CA -0.129 61.996 62.100 0.042 0.000 0.957 242 T CB 0.892 69.793 68.868 0.055 0.000 0.930 242 T HN 0.429 nan 8.240 nan 0.000 0.443 243 I N 3.313 123.894 120.570 0.018 0.000 2.362 243 I HA 0.349 4.543 4.170 0.040 0.000 0.289 243 I C -0.283 175.842 176.117 0.013 0.000 0.994 243 I CA -0.853 60.479 61.300 0.054 0.000 1.158 243 I CB 0.949 38.956 38.000 0.013 0.000 1.315 243 I HN 0.582 nan 8.210 nan 0.000 0.451 244 H N 6.623 125.725 119.070 0.053 0.000 2.488 244 H HA 0.627 5.207 4.556 0.040 0.000 0.322 244 H C -0.630 174.749 175.328 0.086 0.000 1.078 244 H CA -0.152 55.923 56.048 0.045 0.000 1.260 244 H CB 1.364 31.142 29.762 0.026 0.000 1.425 244 H HN 0.461 nan 8.280 nan 0.000 0.471 245 M N 2.617 122.311 119.600 0.156 0.000 2.393 245 M HA 0.300 4.804 4.480 0.040 0.000 0.299 245 M C -0.804 175.556 176.300 0.099 0.000 1.103 245 M CA -0.660 54.724 55.300 0.140 0.000 0.910 245 M CB 2.418 35.057 32.600 0.065 0.000 1.659 245 M HN 0.390 nan 8.290 nan 0.000 0.445 246 K N 3.344 123.807 120.400 0.105 0.000 2.521 246 K HA 0.339 4.683 4.320 0.040 0.000 0.248 246 K C -1.109 175.529 176.600 0.064 0.000 0.978 246 K CA -0.424 55.904 56.287 0.068 0.000 0.947 246 K CB 1.074 33.611 32.500 0.062 0.000 1.165 246 K HN 0.710 nan 8.250 nan 0.000 0.445 247 E N 2.067 122.291 120.200 0.040 0.000 2.216 247 E HA 0.247 4.621 4.350 0.040 0.000 0.279 247 E C -1.070 175.544 176.600 0.024 0.000 0.997 247 E CA -0.866 55.554 56.400 0.033 0.000 0.817 247 E CB 1.642 31.351 29.700 0.015 0.000 1.096 247 E HN 0.202 nan 8.360 nan 0.000 0.393 248 T N 3.461 118.032 114.554 0.027 0.000 2.853 248 T HA 0.180 4.554 4.350 0.040 0.000 0.317 248 T C 0.033 174.743 174.700 0.016 0.000 1.059 248 T CA -0.602 61.510 62.100 0.021 0.000 0.954 248 T CB 0.551 69.433 68.868 0.024 0.000 0.994 248 T HN 0.690 nan 8.240 nan 0.000 0.479 249 T N 0.916 115.476 114.554 0.010 0.000 2.856 249 T HA 0.058 4.432 4.350 0.040 0.000 0.329 249 T C 1.952 176.657 174.700 0.009 0.000 1.094 249 T CA -0.517 61.587 62.100 0.007 0.000 1.112 249 T CB 0.061 68.931 68.868 0.003 0.000 1.009 249 T HN 0.621 nan 8.240 nan 0.000 0.550 250 I N -1.315 119.259 120.570 0.007 0.000 2.623 250 I HA -0.111 4.083 4.170 0.040 0.000 0.261 250 I C 0.944 177.065 176.117 0.007 0.000 1.204 250 I CA 1.463 62.767 61.300 0.008 0.000 1.444 250 I CB -0.467 37.538 38.000 0.007 0.000 1.094 250 I HN 0.460 nan 8.210 nan 0.000 0.451 251 D N 1.361 121.764 120.400 0.006 0.000 2.339 251 D HA 0.153 4.817 4.640 0.040 0.000 0.217 251 D C 1.708 178.012 176.300 0.006 0.000 1.050 251 D CA 0.994 54.997 54.000 0.005 0.000 0.856 251 D CB 0.720 41.522 40.800 0.004 0.000 0.922 251 D HN 0.642 nan 8.370 nan 0.000 0.518 252 G N 1.961 110.766 108.800 0.007 0.000 2.141 252 G HA2 -0.274 3.710 3.960 0.040 0.000 0.242 252 G HA3 -0.274 3.710 3.960 0.040 0.000 0.242 252 G C 0.140 175.045 174.900 0.007 0.000 0.982 252 G CA 0.008 45.112 45.100 0.008 0.000 0.662 252 G HN 0.375 nan 8.290 nan 0.000 0.527 253 E N 0.437 120.640 120.200 0.006 0.000 2.343 253 E HA 0.444 4.818 4.350 0.040 0.000 0.269 253 E C -0.072 176.531 176.600 0.006 0.000 1.047 253 E CA -0.380 56.022 56.400 0.004 0.000 0.874 253 E CB 0.437 30.138 29.700 0.001 0.000 1.033 253 E HN 0.425 nan 8.360 nan 0.000 0.409 254 E N 3.778 123.981 120.200 0.006 0.000 2.145 254 E HA 0.299 4.673 4.350 0.040 0.000 0.270 254 E C -0.894 175.709 176.600 0.005 0.000 0.906 254 E CA -0.438 55.968 56.400 0.009 0.000 0.761 254 E CB 1.214 30.921 29.700 0.011 0.000 1.116 254 E HN 0.381 nan 8.360 nan 0.000 0.408 255 L N 3.152 124.378 121.223 0.005 0.000 2.319 255 L HA 0.441 4.805 4.340 0.040 0.000 0.281 255 L C -0.505 176.366 176.870 0.002 0.000 1.005 255 L CA -1.087 53.751 54.840 -0.003 0.000 0.828 255 L CB 1.652 43.704 42.059 -0.012 0.000 1.227 255 L HN 0.213 nan 8.230 nan 0.000 0.415 256 V N 3.796 123.710 119.914 -0.000 0.000 2.383 256 V HA 0.389 4.533 4.120 0.040 0.000 0.275 256 V C 0.053 176.136 176.094 -0.017 0.000 1.036 256 V CA -0.466 61.838 62.300 0.007 0.000 0.889 256 V CB 1.255 33.088 31.823 0.017 0.000 0.985 256 V HN 0.703 nan 8.190 nan 0.000 0.459 257 K N 5.271 125.658 120.400 -0.021 0.000 2.435 257 K HA 0.748 5.092 4.320 0.040 0.000 0.251 257 K C -1.347 175.199 176.600 -0.089 0.000 0.954 257 K CA -0.749 55.500 56.287 -0.063 0.000 0.820 257 K CB 2.956 35.415 32.500 -0.069 0.000 1.292 257 K HN 0.470 nan 8.250 nan 0.000 0.436 258 I N 1.227 121.713 120.570 -0.141 0.000 2.468 258 I HA 0.353 4.547 4.170 0.040 0.000 0.285 258 I C -0.137 175.886 176.117 -0.157 0.000 1.039 258 I CA -0.792 60.371 61.300 -0.227 0.000 1.074 258 I CB 2.098 39.903 38.000 -0.324 0.000 1.228 258 I HN 0.674 nan 8.210 nan 0.000 0.436 259 G N 4.992 113.718 108.800 -0.122 0.000 2.415 259 G HA2 0.555 4.539 3.960 0.040 0.000 0.327 259 G HA3 0.555 4.539 3.960 0.040 0.000 0.327 259 G C -1.181 173.690 174.900 -0.049 0.000 1.182 259 G CA -0.505 44.558 45.100 -0.062 0.000 0.924 259 G HN 0.506 nan 8.290 nan 0.000 0.470 260 K N 1.502 121.889 120.400 -0.021 0.000 2.345 260 K HA 0.544 4.888 4.320 0.040 0.000 0.255 260 K C -1.684 174.921 176.600 0.008 0.000 0.934 260 K CA -0.828 55.455 56.287 -0.008 0.000 0.801 260 K CB 2.083 34.574 32.500 -0.016 0.000 1.137 260 K HN 0.322 nan 8.250 nan 0.000 0.424 261 L N 3.859 125.093 121.223 0.018 0.000 2.333 261 L HA 0.426 4.790 4.340 0.040 0.000 0.280 261 L C -1.373 175.512 176.870 0.025 0.000 1.004 261 L CA -0.199 54.652 54.840 0.018 0.000 0.820 261 L CB 1.411 43.489 42.059 0.031 0.000 1.247 261 L HN 0.585 nan 8.230 nan 0.000 0.416 262 N N 5.552 124.241 118.700 -0.019 0.000 2.419 262 N HA 0.584 5.347 4.740 0.040 0.000 0.277 262 N C -1.303 174.171 175.510 -0.061 0.000 1.006 262 N CA -0.423 52.605 53.050 -0.037 0.000 0.923 262 N CB 1.290 39.713 38.487 -0.107 0.000 1.140 262 N HN 0.480 nan 8.380 nan 0.000 0.488 263 L N 2.930 124.165 121.223 0.021 0.000 2.324 263 L HA 0.473 4.836 4.340 0.040 0.000 0.274 263 L C -0.984 175.902 176.870 0.026 0.000 1.012 263 L CA -0.860 53.985 54.840 0.009 0.000 0.859 263 L CB 1.125 43.202 42.059 0.030 0.000 1.224 263 L HN 0.248 nan 8.230 nan 0.000 0.429 264 V N 1.497 121.387 119.914 -0.040 0.000 2.384 264 V HA 0.280 4.424 4.120 0.040 0.000 0.287 264 V C -0.423 175.748 176.094 0.128 0.000 1.020 264 V CA -0.518 61.793 62.300 0.019 0.000 0.850 264 V CB 1.950 33.695 31.823 -0.130 0.000 0.987 264 V HN 0.546 nan 8.190 nan 0.000 0.436 265 D N 5.325 125.809 120.400 0.140 0.000 2.467 265 D HA 0.357 5.021 4.640 0.040 0.000 0.220 265 D C -0.064 176.328 176.300 0.153 0.000 1.103 265 D CA -0.217 53.859 54.000 0.127 0.000 0.886 265 D CB 0.802 41.652 40.800 0.083 0.000 1.025 265 D HN 0.389 nan 8.370 nan 0.000 0.514 266 L N 1.941 123.284 121.223 0.200 0.000 2.467 266 L HA 0.290 4.654 4.340 0.040 0.000 0.270 266 L C 1.312 178.176 176.870 -0.011 0.000 1.205 266 L CA -0.713 54.276 54.840 0.248 0.000 0.828 266 L CB 0.480 42.708 42.059 0.282 0.000 1.101 266 L HN 0.364 nan 8.230 nan 0.000 0.479 267 A N 1.863 124.534 122.820 -0.249 0.000 2.583 267 A HA 0.280 4.624 4.320 0.040 0.000 0.231 267 A C 0.781 178.219 177.584 -0.244 0.000 1.065 267 A CA 0.243 52.045 52.037 -0.391 0.000 0.760 267 A CB -0.264 18.342 19.000 -0.656 0.000 1.001 267 A HN 0.850 nan 8.150 nan 0.000 0.509 268 G N 0.350 109.016 108.800 -0.223 0.000 2.380 268 G HA2 0.347 4.331 3.960 0.040 0.000 0.242 268 G HA3 0.347 4.331 3.960 0.040 0.000 0.242 268 G C 1.056 175.797 174.900 -0.264 0.000 1.298 268 G CA 0.346 45.310 45.100 -0.227 0.000 0.878 268 G HN 1.521 nan 8.290 nan 0.000 0.542 269 S N 0.805 116.277 115.700 -0.380 0.000 2.527 269 S HA -0.022 4.472 4.470 0.040 0.000 0.222 269 S C 0.968 175.442 174.600 -0.209 0.000 0.985 269 S CA 0.354 58.308 58.200 -0.411 0.000 0.921 269 S CB -0.169 62.573 63.200 -0.763 0.000 0.772 269 S HN 0.777 nan 8.310 nan 0.000 0.529 270 E N 2.502 122.606 120.200 -0.160 0.000 2.413 270 E HA 0.077 4.451 4.350 0.040 0.000 0.263 270 E C -0.013 176.550 176.600 -0.062 0.000 1.015 270 E CA -0.530 55.814 56.400 -0.093 0.000 0.916 270 E CB 0.215 29.870 29.700 -0.075 0.000 0.947 270 E HN 0.239 nan 8.360 nan 0.000 0.440 289 N N 3.997 122.679 118.700 -0.029 0.000 2.645 289 N HA 0.220 4.984 4.740 0.040 0.000 0.233 289 N C 1.048 176.579 175.510 0.035 0.000 1.058 289 N CA -0.242 52.802 53.050 -0.010 0.000 0.942 289 N CB 0.890 39.373 38.487 -0.007 0.000 1.210 289 N HN 0.486 nan 8.380 nan 0.000 0.512 290 Q N 1.317 121.131 119.800 0.025 0.000 2.124 290 Q HA -0.073 4.291 4.340 0.040 0.000 0.202 290 Q C 1.203 177.227 176.000 0.040 0.000 0.977 290 Q CA 1.733 57.553 55.803 0.028 0.000 0.850 290 Q CB 0.020 28.768 28.738 0.016 0.000 0.901 290 Q HN 0.513 nan 8.270 nan 0.000 0.429 291 S N -0.310 115.425 115.700 0.059 0.000 2.387 291 S HA -0.054 4.440 4.470 0.040 0.000 0.226 291 S C 1.543 176.140 174.600 -0.004 0.000 1.026 291 S CA 0.834 59.027 58.200 -0.012 0.000 0.972 291 S CB -0.276 62.840 63.200 -0.139 0.000 0.814 291 S HN 0.374 nan 8.310 nan 0.000 0.477 292 L N 1.815 123.118 121.223 0.133 0.000 2.056 292 L HA 0.077 4.441 4.340 0.040 0.000 0.207 292 L C 1.942 178.880 176.870 0.113 0.000 1.078 292 L CA 1.502 56.436 54.840 0.157 0.000 0.749 292 L CB -0.640 41.526 42.059 0.180 0.000 0.901 292 L HN 0.275 nan 8.230 nan 0.000 0.433 293 L N -1.337 119.935 121.223 0.082 0.000 2.042 293 L HA -0.243 4.121 4.340 0.040 0.000 0.210 293 L C 2.278 179.182 176.870 0.057 0.000 1.076 293 L CA 1.843 56.724 54.840 0.069 0.000 0.749 293 L CB -0.917 41.169 42.059 0.045 0.000 0.893 293 L HN 0.270 nan 8.230 nan 0.000 0.432 294 T N -0.079 114.498 114.554 0.038 0.000 2.904 294 T HA -0.142 4.232 4.350 0.040 0.000 0.267 294 T C 1.782 176.486 174.700 0.007 0.000 1.059 294 T CA 1.005 63.113 62.100 0.014 0.000 1.137 294 T CB -0.157 68.718 68.868 0.010 0.000 0.879 294 T HN 0.146 nan 8.240 nan 0.000 0.467 295 L N 1.630 122.873 121.223 0.032 0.000 2.017 295 L HA 0.092 4.456 4.340 0.040 0.000 0.208 295 L C 2.526 179.417 176.870 0.035 0.000 1.073 295 L CA 2.096 56.953 54.840 0.028 0.000 0.745 295 L CB -1.124 40.964 42.059 0.048 0.000 0.894 295 L HN 0.259 nan 8.230 nan 0.000 0.432 296 G N -0.981 107.898 108.800 0.131 0.000 2.422 296 G HA2 -0.227 3.757 3.960 0.040 0.000 0.218 296 G HA3 -0.227 3.757 3.960 0.040 0.000 0.218 296 G C 1.719 176.595 174.900 -0.040 0.000 1.140 296 G CA 0.753 45.911 45.100 0.097 0.000 0.775 296 G HN 0.421 nan 8.290 nan 0.000 0.545 297 R N -0.313 120.174 120.500 -0.021 0.000 2.090 297 R HA 0.064 4.428 4.340 0.040 0.000 0.228 297 R C 2.615 178.846 176.300 -0.116 0.000 1.110 297 R CA 0.767 56.833 56.100 -0.057 0.000 0.973 297 R CB -0.429 29.850 30.300 -0.034 0.000 0.869 297 R HN 0.260 nan 8.270 nan 0.000 0.440 298 V N 1.417 121.248 119.914 -0.139 0.000 2.332 298 V HA -0.252 3.892 4.120 0.040 0.000 0.248 298 V C 2.196 178.169 176.094 -0.201 0.000 1.055 298 V CA 1.751 63.915 62.300 -0.226 0.000 1.038 298 V CB -0.360 31.333 31.823 -0.217 0.000 0.651 298 V HN 0.276 nan 8.190 nan 0.000 0.450 299 I N -0.249 120.212 120.570 -0.181 0.000 2.226 299 I HA -0.233 3.961 4.170 0.040 0.000 0.245 299 I C 2.524 178.525 176.117 -0.195 0.000 1.100 299 I CA 1.813 62.985 61.300 -0.214 0.000 1.374 299 I CB -0.521 37.276 38.000 -0.338 0.000 1.057 299 I HN 0.321 nan 8.210 nan 0.000 0.413 300 T N 0.665 115.112 114.554 -0.178 0.000 2.708 300 T HA -0.155 4.219 4.350 0.040 0.000 0.266 300 T C 2.071 176.703 174.700 -0.113 0.000 1.037 300 T CA 1.431 63.450 62.100 -0.135 0.000 1.146 300 T CB -0.343 68.463 68.868 -0.103 0.000 0.865 300 T HN 0.469 nan 8.240 nan 0.000 0.435 301 A N 1.270 124.015 122.820 -0.125 0.000 1.883 301 A HA -0.044 4.300 4.320 0.040 0.000 0.217 301 A C 2.317 179.833 177.584 -0.114 0.000 1.186 301 A CA 1.372 53.337 52.037 -0.121 0.000 0.624 301 A CB -0.939 17.958 19.000 -0.171 0.000 0.822 301 A HN 0.475 nan 8.150 nan 0.000 0.444 302 L N -0.717 120.428 121.223 -0.130 0.000 2.046 302 L HA -0.151 4.213 4.340 0.040 0.000 0.208 302 L C 2.473 179.299 176.870 -0.073 0.000 1.077 302 L CA 1.069 55.853 54.840 -0.093 0.000 0.747 302 L CB -0.439 41.571 42.059 -0.082 0.000 0.896 302 L HN 0.253 nan 8.230 nan 0.000 0.432 303 V N -0.560 119.301 119.914 -0.087 0.000 2.548 303 V HA -0.193 3.951 4.120 0.040 0.000 0.249 303 V C 1.929 177.987 176.094 -0.060 0.000 1.055 303 V CA 1.445 63.699 62.300 -0.077 0.000 1.065 303 V CB -0.349 31.416 31.823 -0.097 0.000 0.681 303 V HN 0.437 nan 8.190 nan 0.000 0.462 304 E N -0.344 119.820 120.200 -0.059 0.000 2.489 304 E HA 0.084 4.458 4.350 0.040 0.000 0.193 304 E C 0.459 177.038 176.600 -0.035 0.000 1.057 304 E CA -0.255 56.119 56.400 -0.043 0.000 0.866 304 E CB 0.126 29.802 29.700 -0.041 0.000 0.916 304 E HN 0.475 nan 8.360 nan 0.000 0.500 305 R N 0.666 121.143 120.500 -0.039 0.000 3.610 305 R HA -0.162 4.202 4.340 0.040 0.000 0.274 305 R C -0.039 176.248 176.300 -0.022 0.000 1.123 305 R CA 1.023 57.106 56.100 -0.029 0.000 0.747 305 R CB -2.844 27.444 30.300 -0.020 0.000 1.149 305 R HN 0.210 nan 8.270 nan 0.000 0.471 306 T N -1.944 112.594 114.554 -0.027 0.000 2.930 306 T HA 0.265 4.639 4.350 0.040 0.000 0.306 306 T C -0.511 174.188 174.700 -0.003 0.000 1.045 306 T CA -1.347 60.747 62.100 -0.010 0.000 1.134 306 T CB 1.203 70.066 68.868 -0.007 0.000 0.961 306 T HN -0.041 nan 8.240 nan 0.000 0.545 307 P HA -0.112 nan 4.420 nan 0.000 0.219 307 P C 0.453 177.788 177.300 0.059 0.000 1.150 307 P CA 1.015 64.137 63.100 0.037 0.000 0.814 307 P CB -0.054 31.674 31.700 0.047 0.000 0.787 308 H N 0.541 119.594 119.070 -0.028 0.000 2.594 308 H HA 0.347 4.884 4.556 -0.032 0.000 0.304 308 H C -1.091 174.186 175.328 -0.085 0.000 1.068 308 H CA -0.492 55.535 56.048 -0.035 0.000 1.308 308 H CB 0.959 30.705 29.762 -0.027 0.000 1.409 308 H HN -0.240 nan 8.280 nan 0.000 0.460 309 V N 8.655 128.218 119.914 -0.585 0.000 2.409 309 V HA 0.200 4.344 4.120 0.040 0.000 0.291 309 V C -1.913 173.707 176.094 -0.792 0.000 1.020 309 V CA -1.494 60.434 62.300 -0.620 0.000 0.848 309 V CB 1.725 33.152 31.823 -0.660 0.000 0.990 309 V HN 0.765 nan 8.190 nan 0.000 0.430 310 P HA 0.164 nan 4.420 nan 0.000 0.226 310 P C 0.414 177.604 177.300 -0.183 0.000 1.758 310 P CA -0.245 62.666 63.100 -0.314 0.000 0.896 310 P CB -0.143 31.492 31.700 -0.109 0.000 1.784 311 Y N 1.074 121.309 120.300 -0.108 0.000 2.139 311 Y HA -0.210 4.382 4.550 0.071 0.000 0.282 311 Y C 2.354 178.237 175.900 -0.028 0.000 1.179 311 Y CA 1.563 59.631 58.100 -0.054 0.000 1.161 311 Y CB -1.023 37.408 38.460 -0.048 0.000 0.970 311 Y HN 0.093 nan 8.280 nan 0.000 0.511 312 R N 0.340 120.927 120.500 0.144 0.000 2.307 312 R HA -0.064 4.300 4.340 0.040 0.000 0.199 312 R C 1.427 177.764 176.300 0.063 0.000 1.000 312 R CA 0.655 56.812 56.100 0.095 0.000 1.023 312 R CB -0.239 30.115 30.300 0.090 0.000 0.908 312 R HN 0.520 nan 8.270 nan 0.000 0.473 313 E N 0.676 120.908 120.200 0.053 0.000 2.516 313 E HA -0.046 4.328 4.350 0.040 0.000 0.199 313 E C 0.182 176.799 176.600 0.027 0.000 1.069 313 E CA 0.480 56.903 56.400 0.037 0.000 0.876 313 E CB 0.270 29.989 29.700 0.032 0.000 0.843 313 E HN 0.202 nan 8.360 nan 0.000 0.530 314 S N -1.243 114.475 115.700 0.030 0.000 2.570 314 S HA 0.287 4.781 4.470 0.040 0.000 0.270 314 S C 0.344 174.954 174.600 0.016 0.000 1.149 314 S CA -1.020 57.191 58.200 0.018 0.000 0.837 314 S CB 1.982 65.188 63.200 0.009 0.000 1.124 314 S HN -0.153 nan 8.310 nan 0.000 0.465 315 K N 0.084 120.487 120.400 0.005 0.000 2.057 315 K HA -0.057 4.287 4.320 0.040 0.000 0.207 315 K C 1.877 178.479 176.600 0.004 0.000 1.049 315 K CA 1.356 57.644 56.287 0.002 0.000 0.931 315 K CB -0.609 31.890 32.500 -0.001 0.000 0.714 315 K HN 0.513 nan 8.250 nan 0.000 0.440 316 L N 1.756 122.965 121.223 -0.024 0.000 2.013 316 L HA -0.203 4.161 4.340 0.040 0.000 0.212 316 L C 2.350 179.240 176.870 0.034 0.000 1.073 316 L CA 2.290 57.107 54.840 -0.038 0.000 0.753 316 L CB -0.885 41.055 42.059 -0.198 0.000 0.890 316 L HN 0.325 nan 8.230 nan 0.000 0.432 317 T N -3.973 110.613 114.554 0.052 0.000 3.067 317 T HA -0.043 4.331 4.350 0.040 0.000 0.261 317 T C 1.962 176.742 174.700 0.133 0.000 1.110 317 T CA 0.580 62.759 62.100 0.132 0.000 1.113 317 T CB -0.339 68.620 68.868 0.152 0.000 0.917 317 T HN 0.351 nan 8.240 nan 0.000 0.499 318 R N 0.564 121.108 120.500 0.074 0.000 2.062 318 R HA 0.223 4.587 4.340 0.040 0.000 0.229 318 R C 2.426 178.728 176.300 0.002 0.000 1.128 318 R CA 1.317 57.436 56.100 0.032 0.000 0.960 318 R CB -0.486 29.827 30.300 0.022 0.000 0.855 318 R HN 0.370 nan 8.270 nan 0.000 0.432 319 I N 0.843 121.422 120.570 0.015 0.000 2.226 319 I HA -0.258 3.935 4.170 0.040 0.000 0.245 319 I C 1.615 177.738 176.117 0.010 0.000 1.100 319 I CA 1.362 62.668 61.300 0.010 0.000 1.374 319 I CB 0.020 38.031 38.000 0.018 0.000 1.057 319 I HN 0.148 nan 8.210 nan 0.000 0.413 320 L N 0.235 121.484 121.223 0.043 0.000 2.741 320 L HA 0.090 4.454 4.340 0.040 0.000 0.237 320 L C 2.004 178.911 176.870 0.062 0.000 1.178 320 L CA -0.055 54.827 54.840 0.069 0.000 0.973 320 L CB -0.147 42.010 42.059 0.164 0.000 1.255 320 L HN 0.290 nan 8.230 nan 0.000 0.498 321 Q N 1.114 120.891 119.800 -0.037 0.000 2.062 321 Q HA -0.319 4.045 4.340 0.040 0.000 0.209 321 Q C 1.524 177.404 176.000 -0.200 0.000 0.996 321 Q CA 2.551 58.208 55.803 -0.243 0.000 0.859 321 Q CB 0.028 28.477 28.738 -0.481 0.000 0.920 321 Q HN 0.413 nan 8.270 nan 0.000 0.415 322 D N -0.849 119.475 120.400 -0.125 0.000 2.351 322 D HA -0.060 4.604 4.640 0.040 0.000 0.216 322 D C 1.169 177.474 176.300 0.007 0.000 0.968 322 D CA 0.974 54.935 54.000 -0.066 0.000 0.899 322 D CB -0.010 40.760 40.800 -0.049 0.000 0.907 322 D HN 0.204 nan 8.370 nan 0.000 0.514 323 S N -1.066 114.667 115.700 0.056 0.000 2.528 323 S HA 0.180 4.674 4.470 0.040 0.000 0.219 323 S C 0.613 175.324 174.600 0.186 0.000 0.985 323 S CA -0.040 58.233 58.200 0.123 0.000 0.914 323 S CB 0.416 63.712 63.200 0.159 0.000 0.776 323 S HN 0.223 nan 8.310 nan 0.000 0.526 324 L N 1.301 122.628 121.223 0.173 0.000 2.408 324 L HA 0.493 4.857 4.340 0.040 0.000 0.257 324 L C 0.920 177.905 176.870 0.192 0.000 1.053 324 L CA -0.507 54.449 54.840 0.193 0.000 0.922 324 L CB 0.813 43.025 42.059 0.255 0.000 1.261 324 L HN 0.263 nan 8.230 nan 0.000 0.458 325 G N 1.266 110.135 108.800 0.116 0.000 2.143 325 G HA2 -0.215 3.769 3.960 0.040 0.000 0.249 325 G HA3 -0.215 3.769 3.960 0.040 0.000 0.249 325 G C 0.396 175.340 174.900 0.073 0.000 0.981 325 G CA 0.093 45.251 45.100 0.095 0.000 0.665 325 G HN 0.781 nan 8.290 nan 0.000 0.528 326 G N -1.013 107.815 108.800 0.048 0.000 2.940 326 G HA2 0.575 4.559 3.960 0.040 0.000 0.164 326 G HA3 0.575 4.559 3.960 0.040 0.000 0.164 326 G C 0.553 175.463 174.900 0.018 0.000 1.326 326 G CA -0.423 44.684 45.100 0.012 0.000 1.020 326 G HN 0.302 nan 8.290 nan 0.000 0.586 327 R N -0.249 120.258 120.500 0.012 0.000 2.568 327 R HA 0.267 4.631 4.340 0.040 0.000 0.288 327 R C -0.298 176.024 176.300 0.036 0.000 1.077 327 R CA 0.043 56.159 56.100 0.027 0.000 1.102 327 R CB 0.323 30.640 30.300 0.028 0.000 1.278 327 R HN 0.233 nan 8.270 nan 0.000 0.560 328 T N 0.525 115.095 114.554 0.027 0.000 2.824 328 T HA 0.243 4.617 4.350 0.040 0.000 0.280 328 T C -0.304 174.402 174.700 0.010 0.000 0.995 328 T CA -0.632 61.483 62.100 0.025 0.000 1.009 328 T CB 1.950 70.830 68.868 0.021 0.000 0.955 328 T HN 0.153 nan 8.240 nan 0.000 0.452 329 R N 2.219 122.707 120.500 -0.019 0.000 2.296 329 R HA 0.341 4.705 4.340 0.040 0.000 0.323 329 R C -0.716 175.584 176.300 0.000 0.000 1.067 329 R CA 0.060 56.136 56.100 -0.040 0.000 0.946 329 R CB 0.129 30.363 30.300 -0.109 0.000 0.991 329 R HN 0.553 nan 8.270 nan 0.000 0.448 330 T N 2.519 117.096 114.554 0.037 0.000 2.856 330 T HA 0.401 4.775 4.350 0.040 0.000 0.283 330 T C -0.983 173.781 174.700 0.107 0.000 1.008 330 T CA -0.481 61.677 62.100 0.096 0.000 0.997 330 T CB 1.782 70.758 68.868 0.181 0.000 0.992 330 T HN 0.521 nan 8.240 nan 0.000 0.454 331 S N 2.031 117.816 115.700 0.141 0.000 2.536 331 S HA 0.665 5.159 4.470 0.040 0.000 0.287 331 S C -0.781 173.962 174.600 0.239 0.000 1.101 331 S CA -0.713 57.573 58.200 0.144 0.000 0.950 331 S CB 1.086 64.343 63.200 0.094 0.000 1.056 331 S HN 0.549 nan 8.310 nan 0.000 0.481 332 I N 2.582 123.269 120.570 0.195 0.000 2.433 332 I HA 0.467 4.661 4.170 0.040 0.000 0.292 332 I C -0.968 175.235 176.117 0.142 0.000 1.001 332 I CA -0.625 60.800 61.300 0.209 0.000 1.119 332 I CB 1.480 39.552 38.000 0.120 0.000 1.289 332 I HN 0.466 nan 8.210 nan 0.000 0.438 333 I N 5.731 126.393 120.570 0.153 0.000 2.328 333 I HA 0.460 4.654 4.170 0.040 0.000 0.287 333 I C 0.266 176.445 176.117 0.102 0.000 1.012 333 I CA -0.349 61.014 61.300 0.105 0.000 1.195 333 I CB 1.462 39.516 38.000 0.090 0.000 1.350 333 I HN 0.592 nan 8.210 nan 0.000 0.464 334 A N 4.798 127.640 122.820 0.036 0.000 2.274 334 A HA 0.682 5.026 4.320 0.040 0.000 0.309 334 A C 0.204 177.787 177.584 -0.002 0.000 1.226 334 A CA -0.436 51.629 52.037 0.046 0.000 0.853 334 A CB 0.442 19.421 19.000 -0.035 0.000 1.146 334 A HN 0.697 nan 8.150 nan 0.000 0.518 335 T N 0.758 115.324 114.554 0.020 0.000 2.824 335 T HA 0.711 5.085 4.350 0.040 0.000 0.280 335 T C -0.056 174.626 174.700 -0.030 0.000 0.995 335 T CA -0.445 61.652 62.100 -0.005 0.000 1.009 335 T CB 0.708 69.580 68.868 0.006 0.000 0.955 335 T HN 1.003 nan 8.240 nan 0.000 0.452 336 I N -1.123 119.422 120.570 -0.041 0.000 3.174 336 I HA 0.843 5.037 4.170 0.040 0.000 0.313 336 I C -0.611 175.469 176.117 -0.061 0.000 1.155 336 I CA -1.160 60.110 61.300 -0.049 0.000 0.977 336 I CB 2.309 40.278 38.000 -0.052 0.000 1.248 336 I HN 0.664 nan 8.210 nan 0.000 0.453 337 S N 2.098 117.763 115.700 -0.058 0.000 2.509 337 S HA 0.591 5.085 4.470 0.040 0.000 0.297 337 S C -1.837 172.707 174.600 -0.094 0.000 1.118 337 S CA -1.684 56.472 58.200 -0.073 0.000 1.074 337 S CB 1.474 64.654 63.200 -0.034 0.000 1.038 337 S HN 0.670 nan 8.310 nan 0.000 0.498 338 P HA 0.149 nan 4.420 nan 0.000 0.237 338 P C 0.128 177.395 177.300 -0.055 0.000 1.178 338 P CA 0.207 63.151 63.100 -0.260 0.000 0.766 338 P CB -0.080 31.165 31.700 -0.758 0.000 0.876 339 A N 0.783 123.642 122.820 0.065 0.000 2.327 339 A HA 0.367 4.711 4.320 0.040 0.000 0.283 339 A C 1.628 179.293 177.584 0.134 0.000 1.127 339 A CA 0.044 52.216 52.037 0.225 0.000 0.810 339 A CB 0.447 19.576 19.000 0.215 0.000 1.066 339 A HN 0.151 nan 8.150 nan 0.000 0.492 340 S N 2.305 118.091 115.700 0.143 0.000 2.423 340 S HA -0.171 4.323 4.470 0.040 0.000 0.231 340 S C 1.685 176.326 174.600 0.068 0.000 1.014 340 S CA 1.330 59.588 58.200 0.097 0.000 0.965 340 S CB -0.644 62.614 63.200 0.097 0.000 0.785 340 S HN 0.802 nan 8.310 nan 0.000 0.495 341 L N 2.217 123.478 121.223 0.064 0.000 2.187 341 L HA -0.020 4.344 4.340 0.040 0.000 0.213 341 L C 1.172 178.064 176.870 0.036 0.000 1.100 341 L CA 1.570 56.436 54.840 0.044 0.000 0.765 341 L CB -0.508 41.574 42.059 0.039 0.000 0.904 341 L HN 0.279 nan 8.230 nan 0.000 0.437 342 N N -0.703 118.020 118.700 0.040 0.000 2.268 342 N HA -0.014 4.749 4.740 0.040 0.000 0.204 342 N C 1.552 177.077 175.510 0.026 0.000 1.124 342 N CA 0.206 53.271 53.050 0.024 0.000 0.838 342 N CB 0.243 38.739 38.487 0.014 0.000 0.994 342 N HN 0.244 nan 8.380 nan 0.000 0.489 343 L N 1.870 123.115 121.223 0.036 0.000 1.991 343 L HA -0.248 4.116 4.340 0.040 0.000 0.221 343 L C 2.185 179.078 176.870 0.039 0.000 1.079 343 L CA 1.998 56.863 54.840 0.042 0.000 0.778 343 L CB -0.625 41.462 42.059 0.047 0.000 0.893 343 L HN 0.213 nan 8.230 nan 0.000 0.437 344 E N -1.178 119.042 120.200 0.034 0.000 2.051 344 E HA -0.236 4.138 4.350 0.040 0.000 0.192 344 E C 1.995 178.613 176.600 0.030 0.000 0.991 344 E CA 1.339 57.760 56.400 0.035 0.000 0.799 344 E CB -0.049 29.668 29.700 0.028 0.000 0.748 344 E HN 0.557 nan 8.360 nan 0.000 0.449 345 E N -0.088 120.122 120.200 0.017 0.000 2.106 345 E HA -0.114 4.260 4.350 0.040 0.000 0.192 345 E C 2.156 178.759 176.600 0.005 0.000 0.984 345 E CA 1.158 57.561 56.400 0.004 0.000 0.806 345 E CB -0.378 29.312 29.700 -0.017 0.000 0.750 345 E HN 0.266 nan 8.360 nan 0.000 0.458 346 T N 1.902 116.460 114.554 0.007 0.000 2.708 346 T HA -0.089 4.285 4.350 0.040 0.000 0.266 346 T C 2.111 176.812 174.700 0.001 0.000 1.037 346 T CA 0.816 62.916 62.100 0.001 0.000 1.146 346 T CB -0.197 68.675 68.868 0.007 0.000 0.865 346 T HN 0.092 nan 8.240 nan 0.000 0.435 347 L N 0.859 122.100 121.223 0.031 0.000 2.017 347 L HA -0.106 4.258 4.340 0.040 0.000 0.208 347 L C 2.896 179.787 176.870 0.035 0.000 1.073 347 L CA 1.341 56.211 54.840 0.049 0.000 0.745 347 L CB -0.693 41.427 42.059 0.101 0.000 0.894 347 L HN 0.312 nan 8.230 nan 0.000 0.432 348 S N -0.758 114.975 115.700 0.055 0.000 2.368 348 S HA -0.203 4.291 4.470 0.040 0.000 0.225 348 S C 1.989 176.657 174.600 0.113 0.000 1.030 348 S CA 2.075 60.325 58.200 0.084 0.000 0.999 348 S CB -0.268 62.974 63.200 0.071 0.000 0.844 348 S HN 0.416 nan 8.310 nan 0.000 0.459 349 T N 2.860 117.466 114.554 0.086 0.000 2.708 349 T HA 0.016 4.390 4.350 0.040 0.000 0.266 349 T C 1.754 176.497 174.700 0.071 0.000 1.037 349 T CA 1.617 63.801 62.100 0.140 0.000 1.146 349 T CB -0.484 68.434 68.868 0.083 0.000 0.865 349 T HN 0.339 nan 8.240 nan 0.000 0.435 350 L N 0.807 121.990 121.223 -0.067 0.000 2.012 350 L HA -0.112 4.252 4.340 0.040 0.000 0.210 350 L C 2.949 179.753 176.870 -0.110 0.000 1.073 350 L CA 1.226 55.943 54.840 -0.205 0.000 0.748 350 L CB -0.560 41.109 42.059 -0.649 0.000 0.891 350 L HN 0.185 nan 8.230 nan 0.000 0.431 351 E N -0.456 119.701 120.200 -0.072 0.000 2.058 351 E HA -0.278 4.096 4.350 0.040 0.000 0.194 351 E C 2.017 178.717 176.600 0.167 0.000 0.997 351 E CA 1.618 58.082 56.400 0.108 0.000 0.801 351 E CB -0.446 29.339 29.700 0.141 0.000 0.746 351 E HN 0.500 nan 8.360 nan 0.000 0.450 352 Y N 1.133 121.435 120.300 0.005 0.000 2.181 352 Y HA -0.183 4.390 4.550 0.038 0.000 0.288 352 Y C 2.306 178.140 175.900 -0.109 0.000 1.146 352 Y CA 1.732 59.785 58.100 -0.078 0.000 1.164 352 Y CB -0.306 38.058 38.460 -0.159 0.000 0.982 352 Y HN 0.017 nan 8.280 nan 0.000 0.515 353 A N -0.712 122.228 122.820 0.199 0.000 1.898 353 A HA -0.211 4.133 4.320 0.040 0.000 0.216 353 A C 2.265 180.028 177.584 0.298 0.000 1.181 353 A CA 1.632 53.766 52.037 0.161 0.000 0.620 353 A CB -1.288 17.758 19.000 0.075 0.000 0.819 353 A HN 0.712 nan 8.150 nan 0.000 0.442 354 H N -0.024 119.232 119.070 0.310 0.000 2.352 354 H HA -0.095 4.484 4.556 0.038 0.000 0.299 354 H C 2.325 177.667 175.328 0.023 0.000 1.097 354 H CA 1.904 58.044 56.048 0.153 0.000 1.311 354 H CB 0.025 29.835 29.762 0.080 0.000 1.377 354 H HN 0.457 nan 8.280 nan 0.000 0.504 355 R N 0.047 120.580 120.500 0.054 0.000 2.091 355 R HA -0.097 4.267 4.340 0.040 0.000 0.238 355 R C 2.571 178.783 176.300 -0.147 0.000 1.136 355 R CA 1.123 57.179 56.100 -0.073 0.000 0.959 355 R CB -0.278 29.945 30.300 -0.128 0.000 0.856 355 R HN 0.272 nan 8.270 nan 0.000 0.437 356 A N 1.415 124.133 122.820 -0.170 0.000 2.070 356 A HA -0.188 4.156 4.320 0.040 0.000 0.220 356 A C 1.741 179.262 177.584 -0.105 0.000 1.159 356 A CA 1.294 53.228 52.037 -0.172 0.000 0.656 356 A CB -0.282 18.600 19.000 -0.198 0.000 0.800 356 A HN 0.251 nan 8.150 nan 0.000 0.453 357 K N -0.087 120.252 120.400 -0.100 0.000 2.160 357 K HA -0.178 4.166 4.320 0.040 0.000 0.206 357 K C 0.948 177.488 176.600 -0.100 0.000 1.047 357 K CA 1.613 57.840 56.287 -0.099 0.000 0.930 357 K CB -0.256 32.133 32.500 -0.184 0.000 0.720 357 K HN 0.430 nan 8.250 nan 0.000 0.450 358 N N 0.524 119.155 118.700 -0.115 0.000 2.521 358 N HA 0.054 4.818 4.740 0.040 0.000 0.188 358 N C -0.122 175.348 175.510 -0.066 0.000 1.146 358 N CA 0.414 53.411 53.050 -0.088 0.000 0.893 358 N CB -0.051 38.384 38.487 -0.088 0.000 0.975 358 N HN 0.132 nan 8.380 nan 0.000 0.451 359 I N 0.903 121.435 120.570 -0.064 0.000 2.496 359 I HA 0.024 4.218 4.170 0.040 0.000 0.285 359 I C 0.169 176.272 176.117 -0.023 0.000 1.080 359 I CA -0.155 61.118 61.300 -0.045 0.000 1.404 359 I CB 0.922 38.895 38.000 -0.045 0.000 1.403 359 I HN -0.085 nan 8.210 nan 0.000 0.539 360 L N 6.689 127.904 121.223 -0.014 0.000 2.264 360 L HA 0.368 4.732 4.340 0.040 0.000 0.289 360 L C -0.426 176.450 176.870 0.009 0.000 1.044 360 L CA -0.227 54.610 54.840 -0.005 0.000 0.807 360 L CB 0.908 42.963 42.059 -0.006 0.000 1.192 360 L HN 0.655 nan 8.230 nan 0.000 0.425 361 N N 2.886 121.591 118.700 0.009 0.000 2.459 361 N HA 0.438 5.202 4.740 0.040 0.000 0.288 361 N C -0.877 174.637 175.510 0.007 0.000 1.186 361 N CA -0.521 52.538 53.050 0.016 0.000 0.917 361 N CB 1.471 39.969 38.487 0.018 0.000 1.219 361 N HN 0.311 nan 8.380 nan 0.000 0.525 362 K N 0.854 121.262 120.400 0.012 0.000 2.753 362 K HA 0.368 4.712 4.320 0.040 0.000 0.185 362 K C -2.592 174.022 176.600 0.023 0.000 1.071 362 K CA -1.329 54.966 56.287 0.013 0.000 0.999 362 K CB 1.406 33.917 32.500 0.019 0.000 1.244 362 K HN 0.334 nan 8.250 nan 0.000 0.594 363 P HA -0.078 nan 4.420 nan 0.000 0.266 363 P C -0.825 176.560 177.300 0.142 0.000 1.195 363 P CA 0.207 63.317 63.100 0.016 0.000 0.768 363 P CB 0.585 32.190 31.700 -0.157 0.000 0.838 364 E N 0.146 120.524 120.200 0.297 0.000 2.423 364 E HA 0.432 4.806 4.350 0.040 0.000 0.280 364 E C -1.110 175.603 176.600 0.188 0.000 1.030 364 E CA -1.189 55.406 56.400 0.324 0.000 0.812 364 E CB 0.927 30.703 29.700 0.126 0.000 1.313 364 E HN 0.095 nan 8.360 nan 0.000 0.456 365 V N 0.823 120.654 119.914 -0.138 0.000 2.843 365 V HA 0.189 4.333 4.120 0.040 0.000 0.305 365 V C 0.537 176.535 176.094 -0.160 0.000 1.065 365 V CA -0.698 61.378 62.300 -0.373 0.000 1.116 365 V CB 0.306 31.884 31.823 -0.409 0.000 0.968 365 V HN 0.646 nan 8.190 nan 0.000 0.487 366 N N 0.000 118.604 118.700 -0.160 0.000 1.763 366 N HA 0.000 4.764 4.740 0.040 0.000 0.220 366 N CA 0.000 52.993 53.050 -0.095 0.000 0.885 366 N CB 0.000 38.428 38.487 -0.099 0.000 1.341 366 N HN 0.000 nan 8.380 nan 0.000 0.667