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 3a4j_1_A DATA FIRST_RESID 34 DATA SEQUENCE GDLINTVRGP IPVSEAGFTL THEHICGSSA GFLRAWPEFF GSRKALAEKA DATA SEQUENCE VRGLRHARAA GVQTIVDVST FDIGRDVRLL AEVSRAADVH IVAATGLWFD DATA SEQUENCE PPLSMRMRSV EELTQFFLRE IQHGIEDTGI RAGIIXVATT GKATPFQELV DATA SEQUENCE LRAAARASLA TGVPVTTHTS ASQRGGEQQA AIFESEGLSP SRVCIGHSDD DATA SEQUENCE TDDLSYLTGL AARGYLVGLD RMPYSAIGLE GDASALALFG NRSWQTRALL DATA SEQUENCE IKALIDRGYK DRILVSHDWL FGFSSYVTNI MDVMDRINPD GMAFVPLRVI DATA SEQUENCE PFLREKGVPP ETLAGVTVAN PARFLSPT 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 34 G HA2 0.000 nan 3.960 nan 0.000 0.244 34 G HA3 0.000 3.957 3.960 -0.004 0.000 0.244 34 G C 0.000 174.886 174.900 -0.023 0.000 0.946 34 G CA 0.000 45.089 45.100 -0.018 0.000 0.502 35 D N 1.754 122.138 120.400 -0.026 0.000 2.302 35 D HA 0.533 5.170 4.640 -0.004 0.000 0.248 35 D C 0.685 176.961 176.300 -0.040 0.000 1.094 35 D CA 0.048 54.029 54.000 -0.032 0.000 0.897 35 D CB 1.830 42.610 40.800 -0.032 0.000 1.200 35 D HN 0.508 nan 8.370 nan 0.000 0.429 36 L N -1.255 119.940 121.223 -0.046 0.000 2.303 36 L HA 0.671 5.008 4.340 -0.004 0.000 0.266 36 L C -0.947 175.884 176.870 -0.065 0.000 1.011 36 L CA -0.971 53.836 54.840 -0.055 0.000 0.818 36 L CB 1.854 43.883 42.059 -0.050 0.000 1.326 36 L HN 0.058 nan 8.230 nan 0.000 0.435 37 I N 1.099 121.623 120.570 -0.077 0.000 2.569 37 I HA 0.372 4.539 4.170 -0.004 0.000 0.296 37 I C -0.451 175.620 176.117 -0.077 0.000 1.028 37 I CA -0.612 60.639 61.300 -0.082 0.000 1.082 37 I CB 1.761 39.707 38.000 -0.090 0.000 1.264 37 I HN 0.751 nan 8.210 nan 0.000 0.429 38 N N 2.753 121.412 118.700 -0.069 0.000 2.488 38 N HA 0.411 5.148 4.740 -0.004 0.000 0.274 38 N C 0.017 175.498 175.510 -0.047 0.000 1.111 38 N CA -0.089 52.928 53.050 -0.055 0.000 0.974 38 N CB 1.134 39.590 38.487 -0.053 0.000 1.089 38 N HN 0.732 nan 8.380 nan 0.000 0.465 39 T N -2.187 112.348 114.554 -0.031 0.000 2.910 39 T HA 0.262 4.609 4.350 -0.004 0.000 0.287 39 T C 1.061 175.765 174.700 0.007 0.000 1.050 39 T CA -0.866 61.231 62.100 -0.004 0.000 1.011 39 T CB 0.884 69.768 68.868 0.025 0.000 1.195 39 T HN 0.041 nan 8.240 nan 0.000 0.540 40 V N 0.701 120.628 119.914 0.022 0.000 3.026 40 V HA 0.009 4.127 4.120 -0.004 0.000 0.265 40 V C 2.214 178.320 176.094 0.021 0.000 1.121 40 V CA 1.416 63.727 62.300 0.018 0.000 1.142 40 V CB -1.141 30.695 31.823 0.021 0.000 0.730 40 V HN 0.765 nan 8.190 nan 0.000 0.503 41 R N -0.377 120.144 120.500 0.035 0.000 2.509 41 R HA 0.472 4.809 4.340 -0.004 0.000 0.300 41 R C 0.804 177.117 176.300 0.022 0.000 0.985 41 R CA 0.537 56.656 56.100 0.032 0.000 1.092 41 R CB 0.957 31.287 30.300 0.051 0.000 1.237 41 R HN 0.514 nan 8.270 nan 0.000 0.546 42 G N 1.704 110.510 108.800 0.009 0.000 2.422 42 G HA2 -0.153 3.805 3.960 -0.004 0.000 0.607 42 G HA3 -0.153 3.805 3.960 -0.004 0.000 0.607 42 G C -2.993 171.898 174.900 -0.015 0.000 1.270 42 G CA -1.238 43.859 45.100 -0.005 0.000 0.992 42 G HN -0.092 nan 8.290 nan 0.000 0.499 43 P HA 0.534 nan 4.420 nan 0.000 0.275 43 P C -0.079 177.190 177.300 -0.051 0.000 1.227 43 P CA 0.063 63.138 63.100 -0.041 0.000 0.781 43 P CB 0.999 32.678 31.700 -0.036 0.000 0.906 44 I N -0.948 119.569 120.570 -0.088 0.000 2.828 44 I HA 0.648 4.815 4.170 -0.004 0.000 0.302 44 I C -3.030 173.025 176.117 -0.103 0.000 1.101 44 I CA -3.756 57.472 61.300 -0.121 0.000 1.031 44 I CB 2.349 40.184 38.000 -0.275 0.000 1.231 44 I HN -0.021 nan 8.210 nan 0.000 0.427 45 P HA 0.084 nan 4.420 nan 0.000 0.268 45 P C 0.777 178.032 177.300 -0.075 0.000 1.204 45 P CA -0.278 62.785 63.100 -0.061 0.000 0.768 45 P CB 1.014 32.692 31.700 -0.037 0.000 0.842 46 V N 2.006 121.884 119.914 -0.060 0.000 3.141 46 V HA -0.159 3.959 4.120 -0.004 0.000 0.265 46 V C 2.016 178.089 176.094 -0.035 0.000 1.126 46 V CA 2.040 64.305 62.300 -0.058 0.000 1.141 46 V CB -1.469 30.327 31.823 -0.045 0.000 0.743 46 V HN 0.641 nan 8.190 nan 0.000 0.492 47 S N 0.197 115.882 115.700 -0.025 0.000 2.507 47 S HA -0.111 4.356 4.470 -0.004 0.000 0.235 47 S C 1.473 176.074 174.600 0.002 0.000 0.988 47 S CA 1.031 59.227 58.200 -0.008 0.000 0.944 47 S CB -0.337 62.861 63.200 -0.004 0.000 0.762 47 S HN 0.744 nan 8.310 nan 0.000 0.526 48 E N 0.658 120.849 120.200 -0.015 0.000 2.479 48 E HA 0.312 4.659 4.350 -0.004 0.000 0.193 48 E C 1.970 178.581 176.600 0.019 0.000 1.049 48 E CA 0.333 56.739 56.400 0.011 0.000 0.870 48 E CB -0.012 29.690 29.700 0.003 0.000 0.944 48 E HN 0.697 nan 8.360 nan 0.000 0.492 49 A N 1.524 124.332 122.820 -0.021 0.000 1.930 49 A HA 0.065 4.383 4.320 -0.004 0.000 0.217 49 A C 1.589 179.245 177.584 0.119 0.000 1.175 49 A CA 1.314 53.363 52.037 0.020 0.000 0.627 49 A CB -0.835 18.165 19.000 0.000 0.000 0.815 49 A HN 0.352 nan 8.150 nan 0.000 0.443 50 G N -1.214 107.642 108.800 0.092 0.000 2.564 50 G HA2 -0.291 3.666 3.960 -0.004 0.000 0.273 50 G HA3 -0.291 3.666 3.960 -0.004 0.000 0.273 50 G C 0.134 175.132 174.900 0.163 0.000 1.242 50 G CA 0.089 45.265 45.100 0.126 0.000 0.951 50 G HN 1.118 nan 8.290 nan 0.000 0.564 51 F N 2.492 122.469 119.950 0.044 0.000 2.533 51 F HA 0.493 5.017 4.527 -0.004 0.000 0.378 51 F C 0.631 176.465 175.800 0.057 0.000 1.070 51 F CA 0.693 58.717 58.000 0.040 0.000 1.172 51 F CB 0.487 39.504 39.000 0.028 0.000 1.085 51 F HN 0.426 nan 8.300 nan 0.000 0.552 52 T N 7.754 122.425 114.554 0.195 0.000 2.812 52 T HA 0.403 4.751 4.350 -0.004 0.000 0.282 52 T C -0.385 174.418 174.700 0.172 0.000 0.990 52 T CA -0.611 61.604 62.100 0.192 0.000 0.960 52 T CB 1.225 70.155 68.868 0.104 0.000 0.948 52 T HN 0.396 nan 8.240 nan 0.000 0.438 53 L N 3.682 125.046 121.223 0.236 0.000 2.261 53 L HA 0.315 4.652 4.340 -0.004 0.000 0.289 53 L C 1.678 178.644 176.870 0.159 0.000 1.059 53 L CA -0.525 54.446 54.840 0.219 0.000 0.816 53 L CB 0.875 43.114 42.059 0.300 0.000 1.191 53 L HN 0.838 nan 8.230 nan 0.000 0.431 54 T N -2.089 112.543 114.554 0.130 0.000 3.107 54 T HA 0.002 4.350 4.350 -0.004 0.000 0.249 54 T C 0.408 175.191 174.700 0.139 0.000 1.096 54 T CA 0.226 62.401 62.100 0.124 0.000 1.012 54 T CB -0.300 68.628 68.868 0.100 0.000 0.977 54 T HN 0.605 nan 8.240 nan 0.000 0.527 55 H N 0.587 119.685 119.070 0.046 0.000 3.162 55 H HA 0.464 5.017 4.556 -0.005 0.000 0.309 55 H C -1.113 174.208 175.328 -0.013 0.000 1.156 55 H CA -0.518 55.528 56.048 -0.003 0.000 1.586 55 H CB 0.605 30.389 29.762 0.037 0.000 1.740 55 H HN 0.030 nan 8.280 nan 0.000 0.525 56 E N 2.486 122.619 120.200 -0.111 0.000 2.456 56 E HA 0.371 4.718 4.350 -0.004 0.000 0.276 56 E C -0.928 175.374 176.600 -0.497 0.000 0.981 56 E CA -0.917 55.437 56.400 -0.076 0.000 0.814 56 E CB 2.150 31.888 29.700 0.064 0.000 1.382 56 E HN 0.595 nan 8.360 nan 0.000 0.459 57 H N 0.578 119.611 119.070 -0.061 0.000 2.865 57 H HA 0.282 4.836 4.556 -0.004 0.000 0.362 57 H C 1.013 176.275 175.328 -0.109 0.000 1.114 57 H CA -0.539 55.428 56.048 -0.134 0.000 1.208 57 H CB 1.740 31.354 29.762 -0.248 0.000 1.727 57 H HN 0.279 nan 8.280 nan 0.000 0.534 58 I N 0.529 121.152 120.570 0.088 0.000 2.202 58 I HA -0.125 4.043 4.170 -0.004 0.000 0.242 58 I C 1.244 177.412 176.117 0.084 0.000 1.091 58 I CA 1.255 62.661 61.300 0.177 0.000 1.368 58 I CB -0.123 37.968 38.000 0.151 0.000 1.058 58 I HN 0.343 nan 8.210 nan 0.000 0.410 59 C N 0.770 120.057 119.300 -0.021 0.000 2.642 59 C HA 0.712 5.169 4.460 -0.004 0.000 0.344 59 C C 0.338 175.220 174.990 -0.181 0.000 1.110 59 C CA -0.625 58.331 59.018 -0.103 0.000 1.298 59 C CB 0.574 28.207 27.740 -0.177 0.000 1.827 59 C HN 0.522 nan 8.230 nan 0.000 0.467 60 G N 3.941 112.582 108.800 -0.265 0.000 2.404 60 G HA2 0.538 4.495 3.960 -0.004 0.000 0.316 60 G HA3 0.538 4.495 3.960 -0.004 0.000 0.316 60 G C -0.100 174.721 174.900 -0.131 0.000 1.074 60 G CA 0.325 45.166 45.100 -0.432 0.000 0.989 60 G HN 1.032 nan 8.290 nan 0.000 0.430 61 S N 1.313 116.902 115.700 -0.185 0.000 3.642 61 S HA 0.852 5.320 4.470 -0.004 0.000 0.312 61 S C -0.154 174.334 174.600 -0.187 0.000 1.117 61 S CA -0.376 57.755 58.200 -0.115 0.000 1.104 61 S CB 1.254 64.499 63.200 0.075 0.000 1.397 61 S HN 0.573 nan 8.310 nan 0.000 0.756 62 S N 0.313 115.930 115.700 -0.139 0.000 2.588 62 S HA 0.769 5.236 4.470 -0.004 0.000 0.275 62 S C -0.810 173.743 174.600 -0.078 0.000 1.130 62 S CA -0.238 57.893 58.200 -0.115 0.000 0.855 62 S CB 1.447 64.579 63.200 -0.113 0.000 1.116 62 S HN 1.074 nan 8.310 nan 0.000 0.472 63 A N 0.574 123.259 122.820 -0.225 0.000 2.567 63 A HA 0.472 4.790 4.320 -0.004 0.000 0.240 63 A C 1.539 179.079 177.584 -0.074 0.000 1.053 63 A CA 0.788 52.614 52.037 -0.352 0.000 0.755 63 A CB -1.266 17.218 19.000 -0.859 0.000 0.978 63 A HN 2.075 nan 8.150 nan 0.000 0.507 64 G N 1.303 110.102 108.800 -0.001 0.000 2.234 64 G HA2 -0.366 3.591 3.960 -0.004 0.000 0.260 64 G HA3 -0.366 3.591 3.960 -0.004 0.000 0.260 64 G C 0.825 175.820 174.900 0.158 0.000 0.987 64 G CA 1.039 46.190 45.100 0.084 0.000 0.625 64 G HN 1.254 nan 8.290 nan 0.000 0.532 65 F N 0.966 120.944 119.950 0.048 0.000 2.163 65 F HA 0.319 4.843 4.527 -0.004 0.000 0.297 65 F C 2.576 178.501 175.800 0.208 0.000 1.094 65 F CA 1.853 59.924 58.000 0.119 0.000 1.290 65 F CB -0.258 38.788 39.000 0.076 0.000 1.017 65 F HN 0.181 nan 8.300 nan 0.000 0.483 66 L N 0.208 121.644 121.223 0.355 0.000 2.043 66 L HA -0.295 4.042 4.340 -0.004 0.000 0.212 66 L C 2.730 179.687 176.870 0.144 0.000 1.075 66 L CA 1.946 56.940 54.840 0.257 0.000 0.752 66 L CB -0.556 41.576 42.059 0.122 0.000 0.891 66 L HN 0.145 nan 8.230 nan 0.000 0.432 67 R N -0.369 120.194 120.500 0.103 0.000 2.090 67 R HA -0.109 4.229 4.340 -0.004 0.000 0.228 67 R C 2.159 178.491 176.300 0.053 0.000 1.110 67 R CA 1.230 57.373 56.100 0.073 0.000 0.973 67 R CB -0.104 30.236 30.300 0.067 0.000 0.869 67 R HN 0.341 nan 8.270 nan 0.000 0.440 68 A N -0.662 122.172 122.820 0.023 0.000 2.021 68 A HA -0.061 4.257 4.320 -0.004 0.000 0.216 68 A C 0.587 178.172 177.584 0.002 0.000 1.163 68 A CA 0.467 52.495 52.037 -0.015 0.000 0.676 68 A CB -0.035 18.941 19.000 -0.041 0.000 0.818 68 A HN 0.547 nan 8.150 nan 0.000 0.453 69 W N 0.869 121.982 121.300 -0.311 0.000 1.290 69 W HA 0.371 5.028 4.660 -0.005 0.000 0.304 69 W C -2.612 173.831 176.519 -0.126 0.000 0.858 69 W CA -2.176 54.976 57.345 -0.322 0.000 1.894 69 W CB 1.014 30.081 29.460 -0.656 0.000 1.934 69 W HN 0.132 nan 8.180 nan 0.000 0.472 70 P HA -0.182 nan 4.420 nan 0.000 0.223 70 P C 1.018 178.483 177.300 0.274 0.000 1.151 70 P CA 1.545 64.827 63.100 0.303 0.000 0.787 70 P CB 0.541 32.362 31.700 0.201 0.000 0.788 71 E N -0.426 119.899 120.200 0.209 0.000 2.136 71 E HA -0.227 4.121 4.350 -0.004 0.000 0.202 71 E C 1.675 178.226 176.600 -0.082 0.000 1.019 71 E CA 1.290 57.765 56.400 0.125 0.000 0.819 71 E CB -1.125 28.749 29.700 0.289 0.000 0.739 71 E HN 0.221 nan 8.360 nan 0.000 0.458 72 F N -0.461 119.175 119.950 -0.523 0.000 2.192 72 F HA -0.182 4.343 4.527 -0.004 0.000 0.301 72 F C 1.066 176.503 175.800 -0.606 0.000 1.079 72 F CA 1.207 58.699 58.000 -0.846 0.000 1.303 72 F CB 0.018 38.258 39.000 -1.266 0.000 1.024 72 F HN -0.029 nan 8.300 nan 0.000 0.494 73 F N 0.121 120.078 119.950 0.012 0.000 2.660 73 F HA 0.364 4.888 4.527 -0.005 0.000 0.297 73 F C 1.642 177.421 175.800 -0.036 0.000 1.132 73 F CA 0.406 58.416 58.000 0.016 0.000 1.372 73 F CB -0.028 39.055 39.000 0.139 0.000 1.003 73 F HN 0.175 nan 8.300 nan 0.000 0.524 74 G N 0.592 109.403 108.800 0.018 0.000 4.655 74 G HA2 -0.291 3.666 3.960 -0.004 0.000 0.220 74 G HA3 -0.291 3.666 3.960 -0.004 0.000 0.220 74 G C 0.326 175.274 174.900 0.080 0.000 1.403 74 G CA 0.245 45.363 45.100 0.030 0.000 0.931 74 G HN 0.850 nan 8.290 nan 0.000 0.654 75 S N -1.494 114.282 115.700 0.127 0.000 2.611 75 S HA 0.698 5.165 4.470 -0.004 0.000 0.268 75 S C 0.390 175.071 174.600 0.136 0.000 1.156 75 S CA 0.549 58.825 58.200 0.125 0.000 0.817 75 S CB 1.648 64.895 63.200 0.078 0.000 1.122 75 S HN 0.744 nan 8.310 nan 0.000 0.466 76 R N 0.922 121.487 120.500 0.109 0.000 2.096 76 R HA -0.145 4.193 4.340 -0.004 0.000 0.240 76 R C 2.181 178.501 176.300 0.033 0.000 1.139 76 R CA 2.073 58.210 56.100 0.061 0.000 0.952 76 R CB -0.466 29.863 30.300 0.048 0.000 0.854 76 R HN 0.774 nan 8.270 nan 0.000 0.436 77 K N -0.381 120.042 120.400 0.037 0.000 2.057 77 K HA -0.105 4.212 4.320 -0.004 0.000 0.206 77 K C 1.924 178.535 176.600 0.018 0.000 1.050 77 K CA 1.354 57.653 56.287 0.020 0.000 0.935 77 K CB -0.127 32.386 32.500 0.021 0.000 0.715 77 K HN 0.224 nan 8.250 nan 0.000 0.439 78 A N 1.377 124.219 122.820 0.036 0.000 1.902 78 A HA -0.158 4.159 4.320 -0.004 0.000 0.217 78 A C 2.055 179.661 177.584 0.036 0.000 1.181 78 A CA 1.420 53.480 52.037 0.037 0.000 0.623 78 A CB -0.643 18.389 19.000 0.053 0.000 0.818 78 A HN 0.405 nan 8.150 nan 0.000 0.443 79 L N -0.204 121.048 121.223 0.048 0.000 2.017 79 L HA -0.061 4.277 4.340 -0.004 0.000 0.208 79 L C 2.650 179.508 176.870 -0.020 0.000 1.073 79 L CA 2.309 57.163 54.840 0.023 0.000 0.745 79 L CB -0.807 41.221 42.059 -0.053 0.000 0.894 79 L HN 0.331 nan 8.230 nan 0.000 0.432 80 A N -0.858 121.944 122.820 -0.030 0.000 1.902 80 A HA -0.272 4.046 4.320 -0.004 0.000 0.217 80 A C 2.331 179.872 177.584 -0.072 0.000 1.181 80 A CA 1.803 53.811 52.037 -0.049 0.000 0.623 80 A CB -0.766 18.215 19.000 -0.033 0.000 0.818 80 A HN 0.643 nan 8.150 nan 0.000 0.443 81 E N -0.192 119.977 120.200 -0.051 0.000 2.077 81 E HA -0.241 4.106 4.350 -0.004 0.000 0.193 81 E C 2.098 178.638 176.600 -0.100 0.000 0.989 81 E CA 1.513 57.876 56.400 -0.062 0.000 0.800 81 E CB -0.139 29.541 29.700 -0.033 0.000 0.746 81 E HN 0.619 nan 8.360 nan 0.000 0.452 82 K N 0.003 120.353 120.400 -0.084 0.000 2.026 82 K HA -0.153 4.165 4.320 -0.004 0.000 0.208 82 K C 2.063 178.450 176.600 -0.355 0.000 1.048 82 K CA 1.191 57.412 56.287 -0.110 0.000 0.929 82 K CB -0.191 32.318 32.500 0.015 0.000 0.713 82 K HN 0.161 nan 8.250 nan 0.000 0.439 83 A N 0.640 123.211 122.820 -0.415 0.000 1.902 83 A HA -0.107 4.210 4.320 -0.004 0.000 0.217 83 A C 2.230 179.432 177.584 -0.637 0.000 1.181 83 A CA 1.576 53.102 52.037 -0.851 0.000 0.623 83 A CB -0.590 18.225 19.000 -0.307 0.000 0.818 83 A HN 0.185 nan 8.150 nan 0.000 0.443 84 V N -0.000 119.726 119.914 -0.312 0.000 2.343 84 V HA -0.261 3.856 4.120 -0.004 0.000 0.247 84 V C 2.637 178.610 176.094 -0.200 0.000 1.051 84 V CA 2.179 64.357 62.300 -0.204 0.000 1.036 84 V CB -0.798 30.952 31.823 -0.122 0.000 0.654 84 V HN 0.524 nan 8.190 nan 0.000 0.451 85 R N 0.061 120.441 120.500 -0.200 0.000 2.091 85 R HA -0.137 4.200 4.340 -0.004 0.000 0.238 85 R C 2.438 178.655 176.300 -0.138 0.000 1.136 85 R CA 1.627 57.644 56.100 -0.138 0.000 0.959 85 R CB -0.821 29.412 30.300 -0.112 0.000 0.856 85 R HN 0.596 nan 8.270 nan 0.000 0.437 86 G N 0.724 109.344 108.800 -0.300 0.000 2.403 86 G HA2 -0.169 3.788 3.960 -0.004 0.000 0.216 86 G HA3 -0.169 3.788 3.960 -0.004 0.000 0.216 86 G C 1.446 176.336 174.900 -0.017 0.000 1.154 86 G CA 0.208 45.222 45.100 -0.144 0.000 0.784 86 G HN 0.115 nan 8.290 nan 0.000 0.538 87 L N -0.403 120.728 121.223 -0.153 0.000 2.093 87 L HA 0.054 4.391 4.340 -0.004 0.000 0.208 87 L C 3.065 179.927 176.870 -0.013 0.000 1.085 87 L CA 0.670 55.502 54.840 -0.013 0.000 0.755 87 L CB -0.256 41.780 42.059 -0.039 0.000 0.904 87 L HN 0.107 nan 8.230 nan 0.000 0.435 88 R N -1.181 119.300 120.500 -0.032 0.000 2.115 88 R HA -0.164 4.173 4.340 -0.004 0.000 0.226 88 R C 2.271 178.589 176.300 0.030 0.000 1.100 88 R CA 0.957 57.047 56.100 -0.016 0.000 0.980 88 R CB -0.314 29.970 30.300 -0.028 0.000 0.875 88 R HN 0.340 nan 8.270 nan 0.000 0.445 89 H N 0.850 119.887 119.070 -0.054 0.000 2.321 89 H HA -0.028 4.525 4.556 -0.004 0.000 0.300 89 H C 1.830 177.125 175.328 -0.054 0.000 1.087 89 H CA 1.881 57.901 56.048 -0.047 0.000 1.319 89 H CB -0.135 29.607 29.762 -0.033 0.000 1.379 89 H HN 0.203 nan 8.280 nan 0.000 0.501 90 A N 0.563 123.334 122.820 -0.081 0.000 1.883 90 A HA -0.217 4.101 4.320 -0.004 0.000 0.217 90 A C 2.447 179.931 177.584 -0.166 0.000 1.186 90 A CA 1.989 53.935 52.037 -0.153 0.000 0.624 90 A CB -0.645 18.338 19.000 -0.028 0.000 0.822 90 A HN 0.457 nan 8.150 nan 0.000 0.444 91 R N 0.065 120.506 120.500 -0.098 0.000 2.081 91 R HA -0.023 4.315 4.340 -0.004 0.000 0.235 91 R C 2.131 178.359 176.300 -0.120 0.000 1.131 91 R CA 1.861 57.902 56.100 -0.098 0.000 0.960 91 R CB -0.760 29.500 30.300 -0.066 0.000 0.856 91 R HN 0.386 nan 8.270 nan 0.000 0.436 92 A N 0.269 123.022 122.820 -0.112 0.000 1.940 92 A HA -0.066 4.251 4.320 -0.004 0.000 0.219 92 A C 2.248 179.738 177.584 -0.157 0.000 1.176 92 A CA 1.717 53.691 52.037 -0.103 0.000 0.631 92 A CB -0.926 18.038 19.000 -0.059 0.000 0.814 92 A HN 0.497 nan 8.150 nan 0.000 0.446 93 A N -2.207 120.466 122.820 -0.245 0.000 2.235 93 A HA 0.403 4.720 4.320 -0.004 0.000 0.208 93 A C 1.742 179.134 177.584 -0.319 0.000 1.172 93 A CA 1.317 53.183 52.037 -0.285 0.000 0.786 93 A CB -0.748 18.031 19.000 -0.368 0.000 0.804 93 A HN 1.862 nan 8.150 nan 0.000 0.479 94 G N -2.133 106.493 108.800 -0.291 0.000 2.184 94 G HA2 -0.162 3.795 3.960 -0.004 0.000 0.206 94 G HA3 -0.162 3.795 3.960 -0.004 0.000 0.206 94 G C 0.130 174.795 174.900 -0.393 0.000 0.995 94 G CA -0.072 44.843 45.100 -0.310 0.000 0.651 94 G HN 0.659 nan 8.290 nan 0.000 0.511 95 V N 1.218 120.898 119.914 -0.390 0.000 2.572 95 V HA 0.300 4.417 4.120 -0.004 0.000 0.291 95 V C 1.304 177.388 176.094 -0.015 0.000 1.039 95 V CA 1.070 63.248 62.300 -0.204 0.000 1.055 95 V CB 1.471 33.231 31.823 -0.105 0.000 0.969 95 V HN 0.496 nan 8.190 nan 0.000 0.482 96 Q N 1.802 121.668 119.800 0.111 0.000 2.402 96 Q HA 0.191 4.529 4.340 -0.004 0.000 0.231 96 Q C 0.105 176.198 176.000 0.156 0.000 0.888 96 Q CA 0.427 56.294 55.803 0.106 0.000 0.938 96 Q CB 1.061 29.896 28.738 0.161 0.000 1.086 96 Q HN 0.819 nan 8.270 nan 0.000 0.543 97 T N 1.064 115.738 114.554 0.201 0.000 2.933 97 T HA 0.584 4.932 4.350 -0.004 0.000 0.305 97 T C -0.924 173.882 174.700 0.176 0.000 1.092 97 T CA -0.646 61.580 62.100 0.209 0.000 1.008 97 T CB 1.766 70.757 68.868 0.205 0.000 1.102 97 T HN 0.208 nan 8.240 nan 0.000 0.469 98 I N -0.832 119.825 120.570 0.146 0.000 2.740 98 I HA 0.872 5.039 4.170 -0.004 0.000 0.303 98 I C -1.090 175.077 176.117 0.084 0.000 1.044 98 I CA -1.308 60.069 61.300 0.128 0.000 1.064 98 I CB 1.897 39.975 38.000 0.131 0.000 1.249 98 I HN 0.279 nan 8.210 nan 0.000 0.433 99 V N 3.728 123.676 119.914 0.057 0.000 2.333 99 V HA 0.216 4.334 4.120 -0.004 0.000 0.274 99 V C -0.265 175.781 176.094 -0.080 0.000 1.028 99 V CA -0.210 62.090 62.300 -0.000 0.000 0.851 99 V CB 0.782 32.616 31.823 0.018 0.000 1.000 99 V HN 0.725 nan 8.190 nan 0.000 0.456 100 D N 4.509 124.854 120.400 -0.091 0.000 2.365 100 D HA 0.106 4.743 4.640 -0.004 0.000 0.237 100 D C 0.817 176.978 176.300 -0.233 0.000 1.190 100 D CA -0.272 53.627 54.000 -0.168 0.000 0.867 100 D CB 1.797 42.554 40.800 -0.072 0.000 1.050 100 D HN 0.461 nan 8.370 nan 0.000 0.491 101 V N 1.659 121.307 119.914 -0.443 0.000 3.490 101 V HA 0.201 4.319 4.120 -0.004 0.000 0.315 101 V C 0.469 176.414 176.094 -0.249 0.000 1.284 101 V CA -0.540 61.525 62.300 -0.392 0.000 1.233 101 V CB -0.884 30.580 31.823 -0.598 0.000 1.101 101 V HN 0.279 nan 8.190 nan 0.000 0.425 102 S N 2.742 118.361 115.700 -0.136 0.000 2.488 102 S HA 0.364 4.832 4.470 -0.004 0.000 0.278 102 S C 0.904 175.471 174.600 -0.055 0.000 1.259 102 S CA 0.315 58.485 58.200 -0.050 0.000 1.061 102 S CB 0.629 63.824 63.200 -0.008 0.000 0.910 102 S HN 0.899 nan 8.310 nan 0.000 0.491 103 T N 0.870 115.395 114.554 -0.048 0.000 2.810 103 T HA 0.349 4.697 4.350 -0.004 0.000 0.277 103 T C 1.039 175.825 174.700 0.143 0.000 0.973 103 T CA -0.744 61.406 62.100 0.083 0.000 0.949 103 T CB 0.070 69.028 68.868 0.150 0.000 1.075 103 T HN 0.375 nan 8.240 nan 0.000 0.537 104 F N 2.170 122.216 119.950 0.161 0.000 2.063 104 F HA -0.257 4.268 4.527 -0.005 0.000 0.298 104 F C 2.082 177.958 175.800 0.128 0.000 1.105 104 F CA 2.634 60.750 58.000 0.193 0.000 1.215 104 F CB -0.517 38.678 39.000 0.325 0.000 0.972 104 F HN 0.765 nan 8.300 nan 0.000 0.483 105 D N -0.173 120.282 120.400 0.091 0.000 2.349 105 D HA -0.094 4.543 4.640 -0.004 0.000 0.224 105 D C 1.810 178.074 176.300 -0.059 0.000 1.029 105 D CA 0.704 54.691 54.000 -0.023 0.000 0.879 105 D CB -0.798 40.153 40.800 0.253 0.000 0.906 105 D HN 0.494 nan 8.370 nan 0.000 0.528 106 I N 0.390 120.849 120.570 -0.185 0.000 3.735 106 I HA 0.137 4.305 4.170 -0.004 0.000 0.310 106 I C 1.410 177.376 176.117 -0.253 0.000 1.270 106 I CA 0.372 61.427 61.300 -0.409 0.000 1.207 106 I CB -0.158 37.458 38.000 -0.640 0.000 1.013 106 I HN 0.145 nan 8.210 nan 0.000 0.452 107 G N 2.226 110.909 108.800 -0.196 0.000 2.147 107 G HA2 -0.330 3.628 3.960 -0.004 0.000 0.244 107 G HA3 -0.330 3.628 3.960 -0.004 0.000 0.244 107 G C 0.553 175.408 174.900 -0.076 0.000 1.005 107 G CA -0.024 44.998 45.100 -0.129 0.000 0.713 107 G HN 0.499 nan 8.290 nan 0.000 0.515 108 R N 0.631 121.093 120.500 -0.062 0.000 2.481 108 R HA 0.101 4.439 4.340 -0.004 0.000 0.291 108 R C -0.933 175.375 176.300 0.015 0.000 0.934 108 R CA 0.954 57.046 56.100 -0.014 0.000 1.116 108 R CB 0.209 30.525 30.300 0.026 0.000 0.895 108 R HN 0.166 nan 8.270 nan 0.000 0.410 109 D N 5.330 125.736 120.400 0.009 0.000 2.438 109 D HA 0.045 4.683 4.640 -0.004 0.000 0.257 109 D C 1.221 177.535 176.300 0.024 0.000 1.148 109 D CA -0.449 53.565 54.000 0.023 0.000 0.902 109 D CB 1.404 42.208 40.800 0.008 0.000 1.062 109 D HN 0.394 nan 8.370 nan 0.000 0.518 110 V N 2.799 122.735 119.914 0.038 0.000 2.594 110 V HA -0.150 3.967 4.120 -0.004 0.000 0.253 110 V C 2.126 178.234 176.094 0.023 0.000 1.069 110 V CA 0.997 63.315 62.300 0.029 0.000 1.082 110 V CB -0.615 31.227 31.823 0.033 0.000 0.680 110 V HN 0.313 nan 8.190 nan 0.000 0.469 111 R N -0.054 120.462 120.500 0.026 0.000 2.096 111 R HA -0.028 4.309 4.340 -0.004 0.000 0.235 111 R C 2.293 178.600 176.300 0.012 0.000 1.127 111 R CA 1.728 57.839 56.100 0.020 0.000 0.968 111 R CB -0.632 29.683 30.300 0.024 0.000 0.861 111 R HN 0.516 nan 8.270 nan 0.000 0.440 112 L N 0.857 122.085 121.223 0.007 0.000 2.012 112 L HA -0.169 4.168 4.340 -0.004 0.000 0.210 112 L C 1.795 178.666 176.870 0.001 0.000 1.073 112 L CA 1.678 56.516 54.840 -0.003 0.000 0.748 112 L CB -0.403 41.645 42.059 -0.018 0.000 0.891 112 L HN 0.047 nan 8.230 nan 0.000 0.431 113 L N -0.051 121.177 121.223 0.008 0.000 2.012 113 L HA -0.156 4.182 4.340 -0.004 0.000 0.210 113 L C 2.730 179.608 176.870 0.014 0.000 1.073 113 L CA 2.076 56.926 54.840 0.016 0.000 0.748 113 L CB -1.799 40.271 42.059 0.018 0.000 0.891 113 L HN 0.366 nan 8.230 nan 0.000 0.431 114 A N -0.943 121.884 122.820 0.012 0.000 1.902 114 A HA -0.252 4.065 4.320 -0.004 0.000 0.217 114 A C 2.360 179.946 177.584 0.004 0.000 1.181 114 A CA 1.717 53.760 52.037 0.011 0.000 0.623 114 A CB -0.584 18.422 19.000 0.011 0.000 0.818 114 A HN 0.514 nan 8.150 nan 0.000 0.443 115 E N -0.203 119.997 120.200 -0.000 0.000 2.051 115 E HA -0.152 4.195 4.350 -0.004 0.000 0.192 115 E C 1.859 178.450 176.600 -0.016 0.000 0.991 115 E CA 1.657 58.053 56.400 -0.007 0.000 0.799 115 E CB -0.154 29.542 29.700 -0.008 0.000 0.748 115 E HN 0.295 nan 8.360 nan 0.000 0.449 116 V N 0.582 120.486 119.914 -0.017 0.000 2.358 116 V HA -0.222 3.895 4.120 -0.004 0.000 0.246 116 V C 2.515 178.592 176.094 -0.028 0.000 1.047 116 V CA 1.797 64.078 62.300 -0.031 0.000 1.035 116 V CB -0.435 31.371 31.823 -0.027 0.000 0.658 116 V HN 0.336 nan 8.190 nan 0.000 0.452 117 S N -0.033 115.661 115.700 -0.010 0.000 2.368 117 S HA -0.262 4.205 4.470 -0.004 0.000 0.225 117 S C 2.231 176.815 174.600 -0.028 0.000 1.030 117 S CA 2.015 60.209 58.200 -0.011 0.000 0.999 117 S CB -0.319 62.888 63.200 0.013 0.000 0.844 117 S HN 0.601 nan 8.310 nan 0.000 0.459 118 R N 0.150 120.638 120.500 -0.020 0.000 2.153 118 R HA 0.161 4.499 4.340 -0.004 0.000 0.218 118 R C 2.193 178.474 176.300 -0.031 0.000 1.072 118 R CA 1.045 57.130 56.100 -0.024 0.000 0.990 118 R CB -0.497 29.796 30.300 -0.012 0.000 0.889 118 R HN 0.446 nan 8.270 nan 0.000 0.452 119 A N 0.538 123.338 122.820 -0.034 0.000 1.930 119 A HA 0.087 4.404 4.320 -0.004 0.000 0.215 119 A C 2.106 179.661 177.584 -0.047 0.000 1.176 119 A CA 1.229 53.243 52.037 -0.038 0.000 0.632 119 A CB -0.280 18.696 19.000 -0.040 0.000 0.819 119 A HN 0.463 nan 8.150 nan 0.000 0.445 120 A N -1.561 121.226 122.820 -0.054 0.000 2.195 120 A HA 0.324 4.641 4.320 -0.004 0.000 0.210 120 A C 0.740 178.284 177.584 -0.067 0.000 1.165 120 A CA 1.018 53.019 52.037 -0.060 0.000 0.806 120 A CB -0.154 18.807 19.000 -0.065 0.000 0.847 120 A HN 0.487 nan 8.150 nan 0.000 0.482 121 D N -1.008 119.345 120.400 -0.077 0.000 2.699 121 D HA -0.124 4.513 4.640 -0.004 0.000 0.239 121 D C -0.820 175.382 176.300 -0.163 0.000 1.136 121 D CA 0.873 54.805 54.000 -0.114 0.000 0.668 121 D CB -1.505 39.239 40.800 -0.093 0.000 1.060 121 D HN 0.195 nan 8.370 nan 0.000 0.429 122 V N 2.637 122.463 119.914 -0.147 0.000 2.531 122 V HA 0.310 4.428 4.120 -0.004 0.000 0.301 122 V C 0.423 176.443 176.094 -0.123 0.000 1.034 122 V CA -0.972 61.245 62.300 -0.139 0.000 0.865 122 V CB 1.889 33.691 31.823 -0.035 0.000 0.995 122 V HN 0.235 nan 8.190 nan 0.000 0.424 123 H N 4.831 123.918 119.070 0.028 0.000 2.897 123 H HA 0.403 4.957 4.556 -0.004 0.000 0.347 123 H C -0.387 174.958 175.328 0.030 0.000 1.068 123 H CA 0.466 56.529 56.048 0.025 0.000 1.426 123 H CB 0.978 30.756 29.762 0.026 0.000 1.410 123 H HN 0.439 nan 8.280 nan 0.000 0.597 124 I N 3.084 123.740 120.570 0.143 0.000 2.447 124 I HA 0.113 4.280 4.170 -0.004 0.000 0.287 124 I C -0.216 175.933 176.117 0.055 0.000 1.023 124 I CA -0.852 60.499 61.300 0.085 0.000 1.083 124 I CB 2.107 40.142 38.000 0.059 0.000 1.245 124 I HN 0.127 nan 8.210 nan 0.000 0.434 125 V N 5.471 125.404 119.914 0.032 0.000 2.432 125 V HA 0.538 4.655 4.120 -0.004 0.000 0.275 125 V C 0.694 176.774 176.094 -0.024 0.000 1.043 125 V CA -0.351 61.947 62.300 -0.004 0.000 0.925 125 V CB 1.243 33.056 31.823 -0.016 0.000 0.985 125 V HN 0.849 nan 8.190 nan 0.000 0.466 126 A N 4.336 127.138 122.820 -0.030 0.000 2.264 126 A HA 0.931 5.248 4.320 -0.004 0.000 0.304 126 A C 0.170 177.718 177.584 -0.060 0.000 1.100 126 A CA -0.099 51.916 52.037 -0.037 0.000 0.839 126 A CB 1.071 20.059 19.000 -0.019 0.000 1.121 126 A HN 1.250 nan 8.150 nan 0.000 0.496 127 A N -0.226 122.557 122.820 -0.063 0.000 2.356 127 A HA 0.771 5.088 4.320 -0.004 0.000 0.323 127 A C 0.122 177.662 177.584 -0.073 0.000 1.119 127 A CA 0.012 51.997 52.037 -0.086 0.000 0.790 127 A CB 1.323 20.264 19.000 -0.099 0.000 1.273 127 A HN 1.092 nan 8.150 nan 0.000 0.452 128 T N -0.674 113.803 114.554 -0.130 0.000 2.819 128 T HA 0.784 5.131 4.350 -0.004 0.000 0.271 128 T C 0.525 175.056 174.700 -0.283 0.000 0.986 128 T CA 0.959 62.959 62.100 -0.167 0.000 0.989 128 T CB 0.842 69.577 68.868 -0.222 0.000 1.396 128 T HN 2.663 nan 8.240 nan 0.000 0.597 129 G N -0.348 108.101 108.800 -0.585 0.000 2.549 129 G HA2 0.074 4.031 3.960 -0.004 0.000 0.404 129 G HA3 0.074 4.031 3.960 -0.004 0.000 0.404 129 G C -1.753 173.149 174.900 0.003 0.000 1.292 129 G CA -0.363 44.263 45.100 -0.790 0.000 0.935 129 G HN 0.868 nan 8.290 nan 0.000 0.512 130 L N -1.237 120.090 121.223 0.175 0.000 2.455 130 L HA 0.647 4.984 4.340 -0.004 0.000 0.264 130 L C 0.056 177.156 176.870 0.383 0.000 0.968 130 L CA -0.737 54.342 54.840 0.399 0.000 0.827 130 L CB 2.246 44.627 42.059 0.537 0.000 1.317 130 L HN 0.865 nan 8.230 nan 0.000 0.407 131 W N 2.755 124.133 121.300 0.130 0.000 2.090 131 W HA 0.372 5.031 4.660 -0.002 0.000 0.609 131 W C 0.591 177.160 176.519 0.083 0.000 1.671 131 W CA -0.286 57.075 57.345 0.027 0.000 1.756 131 W CB 0.438 29.808 29.460 -0.150 0.000 2.998 131 W HN 0.348 nan 8.180 nan 0.000 0.761 132 F N 0.812 120.498 119.950 -0.440 0.000 2.730 132 F HA 0.339 4.864 4.527 -0.003 0.000 0.295 132 F C 0.160 175.766 175.800 -0.324 0.000 1.143 132 F CA -0.520 57.207 58.000 -0.455 0.000 1.367 132 F CB -0.134 38.419 39.000 -0.745 0.000 0.970 132 F HN 0.051 nan 8.300 nan 0.000 0.514 133 D N 2.430 122.809 120.400 -0.035 0.000 2.891 133 D HA 0.234 4.872 4.640 -0.004 0.000 0.332 133 D C -2.710 173.686 176.300 0.160 0.000 1.369 133 D CA -2.214 51.838 54.000 0.086 0.000 0.827 133 D CB 0.585 41.463 40.800 0.131 0.000 1.141 133 D HN 0.051 nan 8.370 nan 0.000 0.464 134 P HA 0.187 nan 4.420 nan 0.000 0.267 134 P C -2.593 174.757 177.300 0.084 0.000 1.209 134 P CA -1.095 62.125 63.100 0.200 0.000 0.763 134 P CB 0.843 32.675 31.700 0.220 0.000 0.816 135 P HA 0.123 nan 4.420 nan 0.000 0.271 135 P C 1.489 178.776 177.300 -0.021 0.000 1.233 135 P CA -0.159 62.985 63.100 0.072 0.000 0.789 135 P CB 0.414 32.205 31.700 0.152 0.000 0.951 136 L N 0.302 121.499 121.223 -0.043 0.000 2.089 136 L HA -0.254 4.084 4.340 -0.004 0.000 0.213 136 L C 2.115 178.928 176.870 -0.096 0.000 1.079 136 L CA 1.832 56.620 54.840 -0.086 0.000 0.758 136 L CB -0.819 41.206 42.059 -0.056 0.000 0.891 136 L HN 0.405 nan 8.230 nan 0.000 0.433 137 S N -1.119 114.548 115.700 -0.055 0.000 2.447 137 S HA -0.065 4.403 4.470 -0.004 0.000 0.233 137 S C 1.882 176.412 174.600 -0.117 0.000 1.006 137 S CA 0.942 59.097 58.200 -0.075 0.000 0.957 137 S CB -0.004 63.160 63.200 -0.059 0.000 0.773 137 S HN 0.298 nan 8.310 nan 0.000 0.507 138 M N 0.687 120.219 119.600 -0.114 0.000 2.325 138 M HA 0.184 4.661 4.480 -0.004 0.000 0.265 138 M C 1.979 178.160 176.300 -0.198 0.000 1.094 138 M CA 0.923 56.168 55.300 -0.092 0.000 1.161 138 M CB -0.913 31.701 32.600 0.024 0.000 1.358 138 M HN 0.186 nan 8.290 nan 0.000 0.446 139 R N -0.142 120.053 120.500 -0.508 0.000 2.152 139 R HA -0.047 4.291 4.340 -0.004 0.000 0.232 139 R C 1.801 177.837 176.300 -0.439 0.000 1.117 139 R CA 0.974 56.444 56.100 -1.051 0.000 0.981 139 R CB -0.126 29.741 30.300 -0.722 0.000 0.870 139 R HN 0.284 nan 8.270 nan 0.000 0.451 140 M N 0.535 120.017 119.600 -0.198 0.000 2.619 140 M HA 0.001 4.479 4.480 -0.004 0.000 0.251 140 M C 0.334 176.636 176.300 0.003 0.000 1.106 140 M CA 0.831 56.087 55.300 -0.074 0.000 1.086 140 M CB -0.310 32.251 32.600 -0.065 0.000 1.465 140 M HN -0.085 nan 8.290 nan 0.000 0.506 141 R N 1.012 121.548 120.500 0.061 0.000 2.500 141 R HA 0.321 4.658 4.340 -0.004 0.000 0.275 141 R C 0.690 177.062 176.300 0.121 0.000 1.051 141 R CA -0.075 56.072 56.100 0.078 0.000 1.088 141 R CB 0.487 30.818 30.300 0.052 0.000 1.063 141 R HN 0.237 nan 8.270 nan 0.000 0.511 142 S N -0.453 115.277 115.700 0.050 0.000 2.655 142 S HA 0.050 4.517 4.470 -0.004 0.000 0.265 142 S C 1.297 175.898 174.600 0.002 0.000 1.240 142 S CA -0.670 57.551 58.200 0.036 0.000 0.986 142 S CB 1.074 64.282 63.200 0.013 0.000 0.985 142 S HN 0.406 nan 8.310 nan 0.000 0.562 143 V N 1.061 120.968 119.914 -0.012 0.000 2.407 143 V HA -0.157 3.960 4.120 -0.004 0.000 0.248 143 V C 2.265 178.328 176.094 -0.052 0.000 1.055 143 V CA 2.510 64.785 62.300 -0.041 0.000 1.049 143 V CB -1.181 30.629 31.823 -0.022 0.000 0.662 143 V HN 0.937 nan 8.190 nan 0.000 0.455 144 E N 0.094 120.275 120.200 -0.032 0.000 2.072 144 E HA -0.188 4.159 4.350 -0.004 0.000 0.191 144 E C 2.161 178.731 176.600 -0.050 0.000 0.985 144 E CA 1.690 58.071 56.400 -0.032 0.000 0.801 144 E CB -0.212 29.478 29.700 -0.017 0.000 0.750 144 E HN 0.733 nan 8.360 nan 0.000 0.452 145 E N 0.324 120.495 120.200 -0.048 0.000 2.051 145 E HA -0.150 4.197 4.350 -0.004 0.000 0.192 145 E C 2.094 178.632 176.600 -0.103 0.000 0.991 145 E CA 0.855 57.222 56.400 -0.054 0.000 0.799 145 E CB -0.140 29.538 29.700 -0.038 0.000 0.748 145 E HN 0.201 nan 8.360 nan 0.000 0.449 146 L N 0.761 121.881 121.223 -0.171 0.000 2.083 146 L HA -0.184 4.154 4.340 -0.004 0.000 0.209 146 L C 2.559 179.062 176.870 -0.612 0.000 1.083 146 L CA 1.165 55.755 54.840 -0.416 0.000 0.752 146 L CB -0.634 41.163 42.059 -0.436 0.000 0.899 146 L HN 0.191 nan 8.230 nan 0.000 0.433 147 T N -0.919 113.444 114.554 -0.318 0.000 2.684 147 T HA -0.258 4.090 4.350 -0.004 0.000 0.267 147 T C 1.885 176.524 174.700 -0.102 0.000 1.036 147 T CA 1.372 63.370 62.100 -0.170 0.000 1.148 147 T CB -0.210 68.626 68.868 -0.052 0.000 0.863 147 T HN 0.390 nan 8.240 nan 0.000 0.436 148 Q N -0.284 119.471 119.800 -0.074 0.000 2.061 148 Q HA -0.131 4.206 4.340 -0.004 0.000 0.204 148 Q C 2.107 178.111 176.000 0.008 0.000 0.984 148 Q CA 1.620 57.410 55.803 -0.022 0.000 0.846 148 Q CB -0.371 28.360 28.738 -0.010 0.000 0.902 148 Q HN 0.510 nan 8.270 nan 0.000 0.421 149 F N 0.635 120.491 119.950 -0.155 0.000 2.102 149 F HA -0.228 4.296 4.527 -0.004 0.000 0.298 149 F C 1.736 177.593 175.800 0.095 0.000 1.105 149 F CA 1.208 59.156 58.000 -0.088 0.000 1.239 149 F CB -0.271 38.633 39.000 -0.161 0.000 0.991 149 F HN -0.020 nan 8.300 nan 0.000 0.474 150 F N 0.509 120.356 119.950 -0.172 0.000 2.134 150 F HA -0.145 4.379 4.527 -0.005 0.000 0.299 150 F C 2.383 178.065 175.800 -0.196 0.000 1.097 150 F CA 0.906 58.760 58.000 -0.243 0.000 1.264 150 F CB -1.619 37.346 39.000 -0.059 0.000 1.001 150 F HN 0.018 nan 8.300 nan 0.000 0.479 151 L N -0.090 121.171 121.223 0.064 0.000 2.083 151 L HA -0.183 4.154 4.340 -0.004 0.000 0.209 151 L C 2.776 179.639 176.870 -0.012 0.000 1.083 151 L CA 1.399 56.251 54.840 0.021 0.000 0.752 151 L CB -0.611 41.459 42.059 0.018 0.000 0.899 151 L HN 0.099 nan 8.230 nan 0.000 0.433 152 R N 0.860 121.335 120.500 -0.042 0.000 2.092 152 R HA -0.170 4.168 4.340 -0.004 0.000 0.231 152 R C 1.704 177.997 176.300 -0.012 0.000 1.119 152 R CA 1.579 57.673 56.100 -0.010 0.000 0.970 152 R CB -0.304 29.975 30.300 -0.035 0.000 0.864 152 R HN 0.444 nan 8.270 nan 0.000 0.440 153 E N 0.370 120.482 120.200 -0.146 0.000 2.268 153 E HA -0.122 4.225 4.350 -0.004 0.000 0.195 153 E C 2.024 178.585 176.600 -0.065 0.000 0.995 153 E CA 1.165 57.489 56.400 -0.126 0.000 0.836 153 E CB -0.018 29.522 29.700 -0.267 0.000 0.763 153 E HN 0.487 nan 8.360 nan 0.000 0.491 154 I N 0.494 121.032 120.570 -0.054 0.000 2.339 154 I HA -0.200 3.967 4.170 -0.004 0.000 0.245 154 I C 2.288 178.393 176.117 -0.020 0.000 1.096 154 I CA 0.960 62.234 61.300 -0.042 0.000 1.408 154 I CB 0.022 37.998 38.000 -0.041 0.000 1.092 154 I HN -0.007 nan 8.210 nan 0.000 0.423 155 Q N -1.095 118.710 119.800 0.007 0.000 2.349 155 Q HA -0.060 4.278 4.340 -0.004 0.000 0.209 155 Q C 2.006 178.038 176.000 0.054 0.000 0.920 155 Q CA 0.601 56.417 55.803 0.022 0.000 0.901 155 Q CB 0.274 29.030 28.738 0.030 0.000 1.021 155 Q HN 0.536 nan 8.270 nan 0.000 0.519 156 H N -0.535 118.520 119.070 -0.025 0.000 2.422 156 H HA 0.249 4.802 4.556 -0.004 0.000 0.303 156 H C 0.274 175.595 175.328 -0.012 0.000 1.033 156 H CA 1.541 57.581 56.048 -0.014 0.000 1.335 156 H CB 1.233 30.990 29.762 -0.008 0.000 1.458 156 H HN 0.196 nan 8.280 nan 0.000 0.556 157 G N 0.575 109.382 108.800 0.011 0.000 2.333 157 G HA2 0.081 4.039 3.960 -0.004 0.000 0.330 157 G HA3 0.081 4.039 3.960 -0.004 0.000 0.330 157 G C -1.383 173.564 174.900 0.078 0.000 1.465 157 G CA -0.369 44.708 45.100 -0.039 0.000 0.996 157 G HN 0.207 nan 8.290 nan 0.000 0.655 158 I N 2.060 122.657 120.570 0.045 0.000 2.371 158 I HA 0.339 4.507 4.170 -0.004 0.000 0.290 158 I C 1.109 177.295 176.117 0.114 0.000 1.028 158 I CA 0.209 61.557 61.300 0.079 0.000 1.345 158 I CB 0.865 38.901 38.000 0.060 0.000 1.407 158 I HN 0.965 nan 8.210 nan 0.000 0.501 159 E N 3.606 123.903 120.200 0.161 0.000 3.333 159 E HA -0.324 4.023 4.350 -0.004 0.000 0.342 159 E C 0.017 176.708 176.600 0.151 0.000 1.501 159 E CA 1.682 58.179 56.400 0.162 0.000 1.770 159 E CB -0.523 29.264 29.700 0.145 0.000 1.817 159 E HN 0.931 nan 8.360 nan 0.000 0.485 160 D N 0.222 120.690 120.400 0.113 0.000 2.424 160 D HA 0.038 4.676 4.640 -0.004 0.000 0.220 160 D C 1.061 177.388 176.300 0.046 0.000 1.150 160 D CA 0.945 55.003 54.000 0.096 0.000 0.831 160 D CB -0.131 40.719 40.800 0.083 0.000 0.981 160 D HN 0.420 nan 8.370 nan 0.000 0.500 161 T N -4.366 110.208 114.554 0.034 0.000 3.057 161 T HA 0.301 4.648 4.350 -0.004 0.000 0.254 161 T C 1.866 176.549 174.700 -0.029 0.000 1.094 161 T CA 0.653 62.758 62.100 0.008 0.000 1.088 161 T CB -0.150 68.730 68.868 0.020 0.000 0.934 161 T HN 0.304 nan 8.240 nan 0.000 0.497 162 G N 1.519 110.275 108.800 -0.074 0.000 2.184 162 G HA2 -0.241 3.717 3.960 -0.004 0.000 0.264 162 G HA3 -0.241 3.717 3.960 -0.004 0.000 0.264 162 G C 0.099 174.952 174.900 -0.079 0.000 0.975 162 G CA 0.262 45.288 45.100 -0.123 0.000 0.642 162 G HN 0.671 nan 8.290 nan 0.000 0.536 163 I N 1.418 121.963 120.570 -0.041 0.000 2.471 163 I HA 0.277 4.444 4.170 -0.004 0.000 0.286 163 I C 1.019 177.118 176.117 -0.030 0.000 1.079 163 I CA -0.276 61.008 61.300 -0.027 0.000 1.398 163 I CB 0.639 38.635 38.000 -0.007 0.000 1.403 163 I HN 0.055 nan 8.210 nan 0.000 0.530 164 R N 5.157 125.635 120.500 -0.037 0.000 2.312 164 R HA 0.606 4.943 4.340 -0.004 0.000 0.311 164 R C -0.189 176.085 176.300 -0.043 0.000 1.004 164 R CA -0.697 55.378 56.100 -0.041 0.000 0.902 164 R CB 1.502 31.775 30.300 -0.046 0.000 1.073 164 R HN 0.719 nan 8.270 nan 0.000 0.457 165 A N 1.478 124.267 122.820 -0.052 0.000 2.445 165 A HA 0.327 4.645 4.320 -0.004 0.000 0.242 165 A C 1.050 178.588 177.584 -0.077 0.000 1.075 165 A CA 0.078 52.076 52.037 -0.065 0.000 0.777 165 A CB 0.412 19.362 19.000 -0.084 0.000 1.013 165 A HN 0.941 nan 8.150 nan 0.000 0.493 166 G N 0.408 109.157 108.800 -0.085 0.000 3.324 166 G HA2 0.459 4.416 3.960 -0.004 0.000 0.251 166 G HA3 0.459 4.416 3.960 -0.004 0.000 0.251 166 G C -0.016 174.799 174.900 -0.142 0.000 1.072 166 G CA 0.300 45.337 45.100 -0.105 0.000 0.787 166 G HN 0.715 nan 8.290 nan 0.000 0.537 167 I N -0.345 120.139 120.570 -0.142 0.000 2.984 167 I HA 0.523 4.691 4.170 -0.004 0.000 0.303 167 I C -1.422 174.598 176.117 -0.161 0.000 1.381 167 I CA -1.145 60.053 61.300 -0.170 0.000 0.988 167 I CB 2.441 40.357 38.000 -0.140 0.000 1.307 167 I HN -0.110 nan 8.210 nan 0.000 0.460 171 A N 1.012 123.995 122.820 0.271 0.000 2.465 171 A HA 0.941 5.258 4.320 -0.004 0.000 0.292 171 A C -0.363 177.323 177.584 0.170 0.000 1.041 171 A CA 0.026 52.235 52.037 0.288 0.000 0.718 171 A CB 1.573 20.743 19.000 0.283 0.000 1.266 171 A HN 2.244 nan 8.150 nan 0.000 0.403 172 T N -0.198 114.452 114.554 0.160 0.000 2.823 172 T HA 0.692 5.039 4.350 -0.004 0.000 0.279 172 T C 0.003 174.736 174.700 0.056 0.000 0.998 172 T CA -0.157 61.983 62.100 0.067 0.000 0.994 172 T CB 1.335 70.223 68.868 0.033 0.000 0.960 172 T HN 1.334 nan 8.240 nan 0.000 0.448 173 T N -0.137 114.368 114.554 -0.081 0.000 3.053 173 T HA 0.675 5.022 4.350 -0.004 0.000 0.363 173 T C 0.740 175.376 174.700 -0.106 0.000 1.239 173 T CA 0.075 62.083 62.100 -0.154 0.000 1.071 173 T CB -0.115 68.488 68.868 -0.441 0.000 1.089 173 T HN 1.795 nan 8.240 nan 0.000 0.527 174 G N 2.467 111.229 108.800 -0.063 0.000 2.587 174 G HA2 -0.139 3.819 3.960 -0.004 0.000 0.212 174 G HA3 -0.139 3.819 3.960 -0.004 0.000 0.212 174 G C -0.503 174.364 174.900 -0.055 0.000 1.327 174 G CA -0.523 44.536 45.100 -0.068 0.000 0.898 174 G HN 0.944 nan 8.290 nan 0.000 0.551 175 K N 0.632 121.000 120.400 -0.053 0.000 2.436 175 K HA 0.542 4.859 4.320 -0.004 0.000 0.275 175 K C 0.945 177.521 176.600 -0.040 0.000 0.999 175 K CA 0.287 56.547 56.287 -0.046 0.000 0.980 175 K CB 0.360 32.836 32.500 -0.040 0.000 0.919 175 K HN 1.545 nan 8.250 nan 0.000 0.484 176 A N 3.076 125.872 122.820 -0.040 0.000 2.483 176 A HA 0.127 4.444 4.320 -0.004 0.000 0.238 176 A C 0.302 177.876 177.584 -0.016 0.000 1.070 176 A CA 0.107 52.125 52.037 -0.033 0.000 0.770 176 A CB -0.003 18.966 19.000 -0.052 0.000 1.008 176 A HN 0.890 nan 8.150 nan 0.000 0.497 177 T N -0.249 114.309 114.554 0.006 0.000 2.847 177 T HA 0.450 4.797 4.350 -0.004 0.000 0.279 177 T C -2.001 172.725 174.700 0.044 0.000 0.984 177 T CA -1.376 60.745 62.100 0.034 0.000 0.988 177 T CB 0.838 69.748 68.868 0.069 0.000 1.040 177 T HN 0.302 nan 8.240 nan 0.000 0.528 178 P HA -0.026 nan 4.420 nan 0.000 0.215 178 P C 1.164 178.520 177.300 0.095 0.000 1.153 178 P CA 0.667 63.806 63.100 0.064 0.000 0.853 178 P CB -0.110 31.632 31.700 0.071 0.000 0.788 179 F N 0.508 120.468 119.950 0.017 0.000 2.146 179 F HA -0.142 4.382 4.527 -0.006 0.000 0.298 179 F C 2.140 177.971 175.800 0.053 0.000 1.096 179 F CA 1.544 59.564 58.000 0.033 0.000 1.275 179 F CB -0.864 38.157 39.000 0.035 0.000 1.008 179 F HN -0.125 nan 8.300 nan 0.000 0.480 180 Q N -0.066 119.714 119.800 -0.034 0.000 2.135 180 Q HA -0.264 4.074 4.340 -0.004 0.000 0.204 180 Q C 2.202 178.122 176.000 -0.134 0.000 0.981 180 Q CA 1.927 57.672 55.803 -0.096 0.000 0.856 180 Q CB -0.362 28.386 28.738 0.016 0.000 0.902 180 Q HN 0.601 nan 8.270 nan 0.000 0.425 181 E N 0.717 120.859 120.200 -0.098 0.000 2.077 181 E HA -0.190 4.158 4.350 -0.004 0.000 0.193 181 E C 1.874 178.411 176.600 -0.105 0.000 0.989 181 E CA 0.736 57.081 56.400 -0.092 0.000 0.800 181 E CB -0.007 29.658 29.700 -0.058 0.000 0.746 181 E HN 0.324 nan 8.360 nan 0.000 0.452 182 L N 0.264 121.391 121.223 -0.159 0.000 2.046 182 L HA -0.184 4.153 4.340 -0.004 0.000 0.208 182 L C 2.535 179.301 176.870 -0.173 0.000 1.077 182 L CA 0.779 55.520 54.840 -0.165 0.000 0.747 182 L CB -0.554 41.384 42.059 -0.201 0.000 0.896 182 L HN 0.126 nan 8.230 nan 0.000 0.432 183 V N 0.001 119.733 119.914 -0.304 0.000 2.287 183 V HA -0.291 3.826 4.120 -0.004 0.000 0.248 183 V C 2.459 178.642 176.094 0.149 0.000 1.053 183 V CA 1.632 63.899 62.300 -0.055 0.000 1.027 183 V CB -0.412 31.355 31.823 -0.094 0.000 0.646 183 V HN 0.253 nan 8.190 nan 0.000 0.447 184 L N -0.441 120.824 121.223 0.070 0.000 2.083 184 L HA -0.114 4.223 4.340 -0.004 0.000 0.209 184 L C 2.582 179.595 176.870 0.239 0.000 1.083 184 L CA 1.843 56.781 54.840 0.164 0.000 0.752 184 L CB -0.729 41.256 42.059 -0.123 0.000 0.899 184 L HN 0.227 nan 8.230 nan 0.000 0.433 185 R N -1.042 119.529 120.500 0.118 0.000 2.075 185 R HA -0.056 4.282 4.340 -0.004 0.000 0.232 185 R C 2.298 178.689 176.300 0.151 0.000 1.126 185 R CA 1.161 57.338 56.100 0.128 0.000 0.963 185 R CB -0.589 29.743 30.300 0.054 0.000 0.858 185 R HN 0.357 nan 8.270 nan 0.000 0.435 186 A N 1.434 124.339 122.820 0.141 0.000 1.933 186 A HA -0.092 4.225 4.320 -0.004 0.000 0.218 186 A C 2.379 180.173 177.584 0.349 0.000 1.175 186 A CA 1.612 53.739 52.037 0.151 0.000 0.628 186 A CB -0.563 18.426 19.000 -0.019 0.000 0.814 186 A HN 0.384 nan 8.150 nan 0.000 0.444 187 A N -0.039 123.047 122.820 0.444 0.000 1.902 187 A HA 0.145 4.462 4.320 -0.004 0.000 0.217 187 A C 2.516 180.208 177.584 0.182 0.000 1.181 187 A CA 2.126 54.352 52.037 0.314 0.000 0.623 187 A CB -1.044 18.094 19.000 0.230 0.000 0.818 187 A HN 1.055 nan 8.150 nan 0.000 0.443 188 A N -0.195 122.754 122.820 0.216 0.000 1.902 188 A HA -0.175 4.142 4.320 -0.004 0.000 0.217 188 A C 2.247 179.886 177.584 0.092 0.000 1.181 188 A CA 1.633 53.750 52.037 0.133 0.000 0.623 188 A CB -0.453 18.691 19.000 0.240 0.000 0.818 188 A HN 0.559 nan 8.150 nan 0.000 0.443 189 R N -0.584 119.984 120.500 0.112 0.000 2.092 189 R HA -0.009 4.328 4.340 -0.004 0.000 0.231 189 R C 2.447 178.786 176.300 0.066 0.000 1.119 189 R CA 1.103 57.249 56.100 0.075 0.000 0.970 189 R CB -0.424 29.916 30.300 0.067 0.000 0.864 189 R HN 0.508 nan 8.270 nan 0.000 0.440 190 A N 0.295 123.179 122.820 0.106 0.000 1.930 190 A HA -0.174 4.143 4.320 -0.004 0.000 0.217 190 A C 2.168 179.770 177.584 0.029 0.000 1.175 190 A CA 1.782 53.873 52.037 0.089 0.000 0.627 190 A CB -0.586 18.521 19.000 0.177 0.000 0.815 190 A HN 0.302 nan 8.150 nan 0.000 0.443 191 S N -0.494 115.210 115.700 0.007 0.000 2.368 191 S HA -0.091 4.376 4.470 -0.004 0.000 0.225 191 S C 1.935 176.511 174.600 -0.039 0.000 1.030 191 S CA 1.395 59.567 58.200 -0.047 0.000 0.999 191 S CB -0.479 62.667 63.200 -0.089 0.000 0.844 191 S HN 0.484 nan 8.310 nan 0.000 0.459 192 L N 0.960 122.175 121.223 -0.015 0.000 2.083 192 L HA -0.056 4.281 4.340 -0.004 0.000 0.209 192 L C 2.861 179.724 176.870 -0.012 0.000 1.083 192 L CA 1.265 56.097 54.840 -0.013 0.000 0.752 192 L CB -0.549 41.514 42.059 0.005 0.000 0.899 192 L HN 0.428 nan 8.230 nan 0.000 0.433 193 A N -0.714 122.104 122.820 -0.003 0.000 2.014 193 A HA -0.132 4.185 4.320 -0.004 0.000 0.218 193 A C 2.249 179.824 177.584 -0.014 0.000 1.163 193 A CA 1.900 53.935 52.037 -0.004 0.000 0.652 193 A CB -0.496 18.508 19.000 0.006 0.000 0.808 193 A HN 0.509 nan 8.150 nan 0.000 0.449 194 T N -6.564 107.975 114.554 -0.024 0.000 2.955 194 T HA 0.429 4.776 4.350 -0.004 0.000 0.251 194 T C 1.493 176.161 174.700 -0.054 0.000 1.002 194 T CA 1.092 63.170 62.100 -0.036 0.000 0.970 194 T CB 0.352 69.198 68.868 -0.037 0.000 1.091 194 T HN 1.618 nan 8.240 nan 0.000 0.495 195 G N 1.216 109.978 108.800 -0.063 0.000 2.179 195 G HA2 -0.246 3.711 3.960 -0.004 0.000 0.260 195 G HA3 -0.246 3.711 3.960 -0.004 0.000 0.260 195 G C 0.139 174.965 174.900 -0.123 0.000 0.977 195 G CA 0.067 45.116 45.100 -0.084 0.000 0.641 195 G HN 0.738 nan 8.290 nan 0.000 0.533 196 V N 3.538 123.374 119.914 -0.130 0.000 2.715 196 V HA 0.400 4.518 4.120 -0.004 0.000 0.299 196 V C -0.743 175.206 176.094 -0.242 0.000 1.054 196 V CA -0.638 61.554 62.300 -0.181 0.000 1.077 196 V CB 1.317 33.053 31.823 -0.146 0.000 0.972 196 V HN 0.291 nan 8.190 nan 0.000 0.484 197 P HA 0.310 nan 4.420 nan 0.000 0.276 197 P C -1.095 176.014 177.300 -0.317 0.000 1.261 197 P CA -0.282 62.534 63.100 -0.474 0.000 0.800 197 P CB 1.201 32.200 31.700 -1.168 0.000 1.066 198 V N 0.028 119.820 119.914 -0.204 0.000 2.555 198 V HA 0.523 4.640 4.120 -0.004 0.000 0.302 198 V C 0.465 176.610 176.094 0.085 0.000 1.038 198 V CA -0.198 62.033 62.300 -0.115 0.000 0.887 198 V CB 1.521 33.178 31.823 -0.276 0.000 0.991 198 V HN 0.650 nan 8.190 nan 0.000 0.434 199 T N 2.618 117.244 114.554 0.121 0.000 2.900 199 T HA 0.723 5.070 4.350 -0.004 0.000 0.295 199 T C -0.433 174.376 174.700 0.182 0.000 1.044 199 T CA -0.163 62.059 62.100 0.204 0.000 0.995 199 T CB 1.704 70.710 68.868 0.230 0.000 1.072 199 T HN 1.040 nan 8.240 nan 0.000 0.473 200 T N 0.814 115.481 114.554 0.187 0.000 2.907 200 T HA 0.555 4.902 4.350 -0.004 0.000 0.292 200 T C -0.826 173.967 174.700 0.155 0.000 1.043 200 T CA -0.724 61.506 62.100 0.216 0.000 1.003 200 T CB 1.294 70.311 68.868 0.249 0.000 1.084 200 T HN 0.750 nan 8.240 nan 0.000 0.483 201 H N 1.171 120.335 119.070 0.157 0.000 2.473 201 H HA 0.621 5.174 4.556 -0.005 0.000 0.327 201 H C 0.336 175.755 175.328 0.151 0.000 1.105 201 H CA -0.077 56.049 56.048 0.131 0.000 1.280 201 H CB 1.063 31.105 29.762 0.466 0.000 1.450 201 H HN 1.028 nan 8.280 nan 0.000 0.492 202 T N 1.008 115.565 114.554 0.004 0.000 2.888 202 T HA 0.317 4.665 4.350 -0.004 0.000 0.288 202 T C -0.377 174.367 174.700 0.072 0.000 1.063 202 T CA -1.152 61.023 62.100 0.125 0.000 1.010 202 T CB 1.373 70.289 68.868 0.080 0.000 1.214 202 T HN 0.491 nan 8.240 nan 0.000 0.533 203 S N -0.008 115.736 115.700 0.073 0.000 2.404 203 S HA 0.539 5.006 4.470 -0.004 0.000 0.309 203 S C 1.344 175.913 174.600 -0.052 0.000 1.076 203 S CA -0.287 57.913 58.200 0.000 0.000 1.095 203 S CB -0.198 62.987 63.200 -0.024 0.000 0.972 203 S HN 0.991 nan 8.310 nan 0.000 0.484 204 A N 4.177 126.977 122.820 -0.032 0.000 1.969 204 A HA -0.027 4.290 4.320 -0.004 0.000 0.218 204 A C 2.334 179.798 177.584 -0.199 0.000 1.169 204 A CA 1.759 53.764 52.037 -0.053 0.000 0.635 204 A CB -1.008 18.038 19.000 0.076 0.000 0.810 204 A HN 1.174 nan 8.150 nan 0.000 0.445 205 S N -0.484 115.141 115.700 -0.126 0.000 2.447 205 S HA -0.173 4.294 4.470 -0.004 0.000 0.233 205 S C 1.516 176.012 174.600 -0.173 0.000 1.006 205 S CA 1.295 59.416 58.200 -0.131 0.000 0.957 205 S CB -0.390 62.763 63.200 -0.078 0.000 0.773 205 S HN 0.697 nan 8.310 nan 0.000 0.507 206 Q N 0.418 120.108 119.800 -0.183 0.000 2.280 206 Q HA 0.315 4.652 4.340 -0.004 0.000 0.201 206 Q C -0.369 175.467 176.000 -0.274 0.000 0.890 206 Q CA -0.326 55.367 55.803 -0.182 0.000 0.947 206 Q CB 0.075 28.742 28.738 -0.120 0.000 1.081 206 Q HN 0.491 nan 8.270 nan 0.000 0.502 207 R N -0.708 119.486 120.500 -0.509 0.000 3.416 207 R HA -0.205 4.133 4.340 -0.004 0.000 0.263 207 R C 0.977 177.075 176.300 -0.336 0.000 1.053 207 R CA 0.159 55.727 56.100 -0.886 0.000 0.705 207 R CB -2.205 27.696 30.300 -0.665 0.000 1.124 207 R HN 0.495 nan 8.270 nan 0.000 0.444 208 G N -0.118 108.581 108.800 -0.168 0.000 2.471 208 G HA2 -0.132 3.826 3.960 -0.004 0.000 0.219 208 G HA3 -0.132 3.826 3.960 -0.004 0.000 0.219 208 G C 1.442 176.363 174.900 0.034 0.000 1.125 208 G CA 0.699 45.776 45.100 -0.039 0.000 0.775 208 G HN 0.501 nan 8.290 nan 0.000 0.548 209 G N 0.611 109.519 108.800 0.181 0.000 2.448 209 G HA2 -0.111 3.846 3.960 -0.004 0.000 0.219 209 G HA3 -0.111 3.846 3.960 -0.004 0.000 0.219 209 G C 1.515 176.418 174.900 0.005 0.000 1.127 209 G CA 0.935 46.101 45.100 0.109 0.000 0.766 209 G HN 0.535 nan 8.290 nan 0.000 0.552 210 E N -0.342 119.921 120.200 0.104 0.000 2.072 210 E HA -0.159 4.188 4.350 -0.004 0.000 0.191 210 E C 2.391 178.963 176.600 -0.046 0.000 0.985 210 E CA 1.013 57.425 56.400 0.020 0.000 0.801 210 E CB -0.128 29.612 29.700 0.066 0.000 0.750 210 E HN 0.575 nan 8.360 nan 0.000 0.452 211 Q N 0.693 120.460 119.800 -0.055 0.000 2.172 211 Q HA -0.194 4.144 4.340 -0.004 0.000 0.200 211 Q C 2.061 177.962 176.000 -0.164 0.000 0.964 211 Q CA 1.052 56.802 55.803 -0.087 0.000 0.855 211 Q CB 0.183 28.874 28.738 -0.078 0.000 0.918 211 Q HN 0.317 nan 8.270 nan 0.000 0.444 212 Q N -0.126 119.553 119.800 -0.202 0.000 2.030 212 Q HA -0.183 4.155 4.340 -0.004 0.000 0.204 212 Q C 2.148 177.867 176.000 -0.468 0.000 0.986 212 Q CA 1.507 57.055 55.803 -0.425 0.000 0.843 212 Q CB -0.264 28.311 28.738 -0.271 0.000 0.904 212 Q HN 0.470 nan 8.270 nan 0.000 0.420 213 A N 1.257 123.954 122.820 -0.205 0.000 1.908 213 A HA -0.197 4.121 4.320 -0.004 0.000 0.218 213 A C 2.329 179.958 177.584 0.074 0.000 1.181 213 A CA 1.778 53.792 52.037 -0.038 0.000 0.627 213 A CB -0.895 17.927 19.000 -0.296 0.000 0.818 213 A HN 0.426 nan 8.150 nan 0.000 0.445 214 A N -0.126 122.681 122.820 -0.022 0.000 1.883 214 A HA -0.113 4.204 4.320 -0.004 0.000 0.217 214 A C 2.137 179.719 177.584 -0.003 0.000 1.186 214 A CA 1.641 53.683 52.037 0.008 0.000 0.624 214 A CB -0.614 18.375 19.000 -0.017 0.000 0.822 214 A HN 0.511 nan 8.150 nan 0.000 0.444 215 I N -1.687 118.818 120.570 -0.109 0.000 2.202 215 I HA -0.216 3.951 4.170 -0.004 0.000 0.242 215 I C 2.204 178.329 176.117 0.015 0.000 1.091 215 I CA 1.145 62.379 61.300 -0.111 0.000 1.368 215 I CB -0.389 37.465 38.000 -0.245 0.000 1.058 215 I HN 0.268 nan 8.210 nan 0.000 0.410 216 F N 1.245 121.242 119.950 0.079 0.000 2.134 216 F HA -0.187 4.339 4.527 -0.002 0.000 0.299 216 F C 2.519 178.377 175.800 0.098 0.000 1.097 216 F CA 1.258 59.320 58.000 0.102 0.000 1.264 216 F CB -0.953 38.145 39.000 0.163 0.000 1.001 216 F HN 0.114 nan 8.300 nan 0.000 0.479 217 E N -0.249 120.133 120.200 0.305 0.000 2.150 217 E HA -0.149 4.199 4.350 -0.004 0.000 0.193 217 E C 2.292 178.968 176.600 0.127 0.000 0.985 217 E CA 1.256 57.774 56.400 0.196 0.000 0.814 217 E CB -0.239 29.568 29.700 0.179 0.000 0.752 217 E HN 0.392 nan 8.360 nan 0.000 0.466 218 S N 0.910 116.675 115.700 0.108 0.000 2.442 218 S HA -0.116 4.351 4.470 -0.004 0.000 0.236 218 S C 1.581 176.226 174.600 0.076 0.000 1.007 218 S CA 0.766 59.009 58.200 0.072 0.000 0.965 218 S CB 0.016 63.244 63.200 0.047 0.000 0.773 218 S HN 0.131 nan 8.310 nan 0.000 0.504 219 E N 0.759 121.023 120.200 0.108 0.000 2.479 219 E HA 0.198 4.546 4.350 -0.004 0.000 0.193 219 E C 1.354 178.005 176.600 0.085 0.000 1.049 219 E CA 0.536 56.997 56.400 0.101 0.000 0.870 219 E CB -0.005 29.779 29.700 0.141 0.000 0.944 219 E HN 0.731 nan 8.360 nan 0.000 0.492 220 G N 1.862 110.712 108.800 0.084 0.000 2.136 220 G HA2 -0.276 3.682 3.960 -0.004 0.000 0.242 220 G HA3 -0.276 3.682 3.960 -0.004 0.000 0.242 220 G C 0.043 174.972 174.900 0.050 0.000 0.989 220 G CA 0.360 45.495 45.100 0.057 0.000 0.682 220 G HN 0.240 nan 8.290 nan 0.000 0.522 221 L N 1.674 122.942 121.223 0.074 0.000 2.380 221 L HA 0.708 5.045 4.340 -0.004 0.000 0.273 221 L C 0.929 177.800 176.870 0.001 0.000 1.138 221 L CA 0.205 55.061 54.840 0.028 0.000 0.832 221 L CB 1.389 43.462 42.059 0.022 0.000 1.124 221 L HN 0.303 nan 8.230 nan 0.000 0.454 222 S N 5.499 121.171 115.700 -0.047 0.000 2.531 222 S HA 0.300 4.767 4.470 -0.004 0.000 0.279 222 S C -1.643 172.861 174.600 -0.160 0.000 1.305 222 S CA -0.958 57.190 58.200 -0.085 0.000 1.058 222 S CB 0.809 63.963 63.200 -0.077 0.000 0.899 222 S HN 0.626 nan 8.310 nan 0.000 0.493 223 P HA -0.107 nan 4.420 nan 0.000 0.219 223 P C 1.459 178.521 177.300 -0.397 0.000 1.146 223 P CA 1.158 63.822 63.100 -0.725 0.000 0.808 223 P CB -0.056 30.932 31.700 -1.187 0.000 0.779 224 S N -1.178 114.397 115.700 -0.209 0.000 2.500 224 S HA -0.079 4.389 4.470 -0.004 0.000 0.239 224 S C 1.631 176.251 174.600 0.034 0.000 0.989 224 S CA 0.669 58.826 58.200 -0.072 0.000 0.951 224 S CB -0.704 62.465 63.200 -0.052 0.000 0.759 224 S HN 0.084 nan 8.310 nan 0.000 0.523 225 R N 0.697 121.188 120.500 -0.016 0.000 2.334 225 R HA 0.367 4.704 4.340 -0.004 0.000 0.220 225 R C -0.551 175.807 176.300 0.097 0.000 0.917 225 R CA 0.080 56.178 56.100 -0.003 0.000 1.073 225 R CB 0.209 30.446 30.300 -0.105 0.000 1.056 225 R HN 0.343 nan 8.270 nan 0.000 0.506 226 V N 0.658 120.678 119.914 0.176 0.000 2.588 226 V HA 0.215 4.332 4.120 -0.004 0.000 0.304 226 V C -0.437 175.815 176.094 0.263 0.000 1.042 226 V CA -1.179 61.239 62.300 0.196 0.000 0.877 226 V CB 2.502 34.407 31.823 0.136 0.000 0.996 226 V HN 0.138 nan 8.190 nan 0.000 0.425 227 C N 6.952 126.378 119.300 0.211 0.000 2.281 227 C HA 0.587 5.044 4.460 -0.004 0.000 0.325 227 C C -0.094 174.934 174.990 0.063 0.000 1.282 227 C CA -0.665 58.336 59.018 -0.029 0.000 1.640 227 C CB -0.367 27.190 27.740 -0.304 0.000 2.288 227 C HN 0.702 nan 8.230 nan 0.000 0.507 228 I N 6.815 127.399 120.570 0.023 0.000 2.308 228 I HA 0.287 4.454 4.170 -0.004 0.000 0.293 228 I C 1.178 177.269 176.117 -0.044 0.000 1.078 228 I CA 0.547 61.850 61.300 0.004 0.000 1.292 228 I CB -0.036 37.919 38.000 -0.074 0.000 1.423 228 I HN 0.900 nan 8.210 nan 0.000 0.493 229 G N 4.611 113.368 108.800 -0.072 0.000 2.547 229 G HA2 0.311 4.269 3.960 -0.004 0.000 0.291 229 G HA3 0.311 4.269 3.960 -0.004 0.000 0.291 229 G C 0.268 175.030 174.900 -0.229 0.000 1.211 229 G CA -0.211 44.766 45.100 -0.205 0.000 0.950 229 G HN 0.775 nan 8.290 nan 0.000 0.504 230 H N -1.131 117.854 119.070 -0.141 0.000 2.861 230 H HA -0.153 4.400 4.556 -0.005 0.000 0.289 230 H C 1.863 177.151 175.328 -0.067 0.000 1.176 230 H CA 0.534 56.482 56.048 -0.166 0.000 1.146 230 H CB -1.824 27.766 29.762 -0.287 0.000 1.330 230 H HN 0.331 nan 8.280 nan 0.000 0.379 231 S N 0.152 115.887 115.700 0.057 0.000 2.481 231 S HA -0.084 4.383 4.470 -0.004 0.000 0.231 231 S C 1.678 176.322 174.600 0.073 0.000 0.996 231 S CA 0.900 59.144 58.200 0.072 0.000 0.942 231 S CB 0.099 63.292 63.200 -0.012 0.000 0.768 231 S HN 0.680 nan 8.310 nan 0.000 0.520 232 D N 0.684 121.120 120.400 0.059 0.000 2.349 232 D HA -0.038 4.599 4.640 -0.004 0.000 0.224 232 D C 0.356 176.691 176.300 0.058 0.000 1.029 232 D CA 0.276 54.314 54.000 0.063 0.000 0.879 232 D CB -0.255 40.588 40.800 0.072 0.000 0.906 232 D HN 0.123 nan 8.370 nan 0.000 0.528 233 D N 0.122 120.547 120.400 0.042 0.000 2.363 233 D HA -0.014 4.624 4.640 -0.004 0.000 0.220 233 D C 0.358 176.673 176.300 0.025 0.000 0.994 233 D CA 0.705 54.712 54.000 0.012 0.000 0.890 233 D CB 0.366 41.146 40.800 -0.033 0.000 0.906 233 D HN 0.202 nan 8.370 nan 0.000 0.530 234 T N -0.881 113.705 114.554 0.054 0.000 2.906 234 T HA 0.185 4.533 4.350 -0.004 0.000 0.295 234 T C -0.544 174.197 174.700 0.068 0.000 1.075 234 T CA -0.786 61.346 62.100 0.054 0.000 1.005 234 T CB 1.547 70.459 68.868 0.073 0.000 1.136 234 T HN -0.299 nan 8.240 nan 0.000 0.498 235 D N 1.731 122.165 120.400 0.056 0.000 2.358 235 D HA 0.100 4.738 4.640 -0.004 0.000 0.224 235 D C -0.166 176.175 176.300 0.067 0.000 1.123 235 D CA -0.057 53.979 54.000 0.059 0.000 0.833 235 D CB 0.302 41.130 40.800 0.045 0.000 0.946 235 D HN 0.488 nan 8.370 nan 0.000 0.505 236 D N 1.309 121.763 120.400 0.090 0.000 2.455 236 D HA 0.019 4.657 4.640 -0.004 0.000 0.234 236 D C 1.376 177.754 176.300 0.130 0.000 1.224 236 D CA -0.108 53.957 54.000 0.108 0.000 0.999 236 D CB 0.162 41.026 40.800 0.108 0.000 1.072 236 D HN 0.125 nan 8.370 nan 0.000 0.514 237 L N 1.824 123.095 121.223 0.080 0.000 2.362 237 L HA -0.108 4.230 4.340 -0.004 0.000 0.219 237 L C 2.335 179.233 176.870 0.048 0.000 1.134 237 L CA 0.282 55.155 54.840 0.054 0.000 0.807 237 L CB -0.133 41.957 42.059 0.052 0.000 0.927 237 L HN 0.238 nan 8.230 nan 0.000 0.447 238 S N -0.738 115.005 115.700 0.071 0.000 2.356 238 S HA -0.230 4.237 4.470 -0.004 0.000 0.223 238 S C 1.875 176.524 174.600 0.083 0.000 1.032 238 S CA 1.306 59.546 58.200 0.068 0.000 1.005 238 S CB -0.325 62.916 63.200 0.068 0.000 0.867 238 S HN 0.473 nan 8.310 nan 0.000 0.449 239 Y N 2.368 122.655 120.300 -0.023 0.000 2.128 239 Y HA -0.111 4.438 4.550 -0.003 0.000 0.284 239 Y C 1.828 177.695 175.900 -0.056 0.000 1.154 239 Y CA 1.380 59.457 58.100 -0.037 0.000 1.149 239 Y CB -0.614 37.825 38.460 -0.034 0.000 0.976 239 Y HN 0.162 nan 8.280 nan 0.000 0.505 240 L N -0.388 120.689 121.223 -0.243 0.000 2.056 240 L HA -0.168 4.169 4.340 -0.004 0.000 0.207 240 L C 2.584 179.259 176.870 -0.325 0.000 1.078 240 L CA 1.881 56.493 54.840 -0.379 0.000 0.749 240 L CB -1.234 40.708 42.059 -0.196 0.000 0.901 240 L HN 0.376 nan 8.230 nan 0.000 0.433 241 T N -3.094 111.328 114.554 -0.221 0.000 2.915 241 T HA -0.064 4.284 4.350 -0.004 0.000 0.269 241 T C 1.920 176.463 174.700 -0.262 0.000 1.071 241 T CA 0.892 62.805 62.100 -0.312 0.000 1.132 241 T CB -0.651 68.171 68.868 -0.076 0.000 0.878 241 T HN 0.371 nan 8.240 nan 0.000 0.479 242 G N 1.695 110.408 108.800 -0.145 0.000 2.418 242 G HA2 -0.033 3.924 3.960 -0.004 0.000 0.217 242 G HA3 -0.033 3.924 3.960 -0.004 0.000 0.217 242 G C 1.508 176.347 174.900 -0.102 0.000 1.158 242 G CA 0.702 45.754 45.100 -0.081 0.000 0.771 242 G HN 0.519 nan 8.290 nan 0.000 0.545 243 L N 0.587 121.693 121.223 -0.195 0.000 2.056 243 L HA -0.024 4.313 4.340 -0.004 0.000 0.207 243 L C 3.413 180.261 176.870 -0.038 0.000 1.078 243 L CA 0.992 55.768 54.840 -0.107 0.000 0.749 243 L CB -0.408 41.467 42.059 -0.306 0.000 0.901 243 L HN 0.305 nan 8.230 nan 0.000 0.433 244 A N 0.090 122.741 122.820 -0.281 0.000 1.933 244 A HA -0.161 4.157 4.320 -0.004 0.000 0.218 244 A C 2.519 179.934 177.584 -0.281 0.000 1.175 244 A CA 1.629 53.434 52.037 -0.387 0.000 0.628 244 A CB -0.689 17.807 19.000 -0.841 0.000 0.814 244 A HN 0.397 nan 8.150 nan 0.000 0.444 245 A N -0.270 122.384 122.820 -0.277 0.000 2.024 245 A HA -0.160 4.158 4.320 -0.004 0.000 0.220 245 A C 2.145 179.758 177.584 0.048 0.000 1.164 245 A CA 1.541 53.596 52.037 0.029 0.000 0.643 245 A CB -0.393 18.651 19.000 0.074 0.000 0.806 245 A HN 0.552 nan 8.150 nan 0.000 0.451 246 R N -1.785 118.740 120.500 0.041 0.000 2.299 246 R HA 0.211 4.548 4.340 -0.004 0.000 0.197 246 R C 1.295 177.550 176.300 -0.076 0.000 0.971 246 R CA 0.590 56.721 56.100 0.052 0.000 1.030 246 R CB 0.017 30.435 30.300 0.196 0.000 0.932 246 R HN 0.681 nan 8.270 nan 0.000 0.477 247 G N -0.683 108.070 108.800 -0.078 0.000 2.184 247 G HA2 -0.269 3.688 3.960 -0.004 0.000 0.206 247 G HA3 -0.269 3.688 3.960 -0.004 0.000 0.206 247 G C -0.207 174.550 174.900 -0.239 0.000 0.995 247 G CA -0.577 44.433 45.100 -0.151 0.000 0.651 247 G HN 0.199 nan 8.290 nan 0.000 0.511 248 Y N 0.413 120.684 120.300 -0.049 0.000 2.457 248 Y HA 0.518 5.066 4.550 -0.003 0.000 0.341 248 Y C 1.507 177.347 175.900 -0.101 0.000 1.240 248 Y CA -0.176 57.889 58.100 -0.059 0.000 1.437 248 Y CB 0.446 38.867 38.460 -0.064 0.000 1.328 248 Y HN 0.157 nan 8.280 nan 0.000 0.588 249 L N 2.624 123.858 121.223 0.018 0.000 2.371 249 L HA 0.330 4.667 4.340 -0.004 0.000 0.272 249 L C -0.649 176.161 176.870 -0.099 0.000 1.124 249 L CA -0.630 54.142 54.840 -0.113 0.000 0.816 249 L CB 0.576 42.433 42.059 -0.336 0.000 1.129 249 L HN 0.300 nan 8.230 nan 0.000 0.448 250 V N 2.142 121.981 119.914 -0.125 0.000 2.357 250 V HA 0.383 4.500 4.120 -0.004 0.000 0.284 250 V C 0.619 176.644 176.094 -0.116 0.000 1.018 250 V CA -0.573 61.654 62.300 -0.123 0.000 0.841 250 V CB 1.323 33.064 31.823 -0.136 0.000 0.991 250 V HN 0.867 nan 8.190 nan 0.000 0.437 251 G N 5.502 114.239 108.800 -0.105 0.000 2.391 251 G HA2 0.517 4.474 3.960 -0.004 0.000 0.305 251 G HA3 0.517 4.474 3.960 -0.004 0.000 0.305 251 G C -0.293 174.582 174.900 -0.043 0.000 1.072 251 G CA -0.435 44.613 45.100 -0.085 0.000 1.016 251 G HN 0.687 nan 8.290 nan 0.000 0.418 252 L N 3.468 124.677 121.223 -0.024 0.000 2.397 252 L HA 0.259 4.597 4.340 -0.004 0.000 0.263 252 L C 0.139 177.027 176.870 0.029 0.000 1.136 252 L CA -0.537 54.311 54.840 0.013 0.000 1.019 252 L CB 0.639 42.710 42.059 0.021 0.000 1.352 252 L HN 0.684 nan 8.230 nan 0.000 0.420 253 D N -0.565 119.861 120.400 0.043 0.000 2.513 253 D HA 0.025 4.662 4.640 -0.004 0.000 0.222 253 D C 1.070 177.435 176.300 0.107 0.000 1.210 253 D CA -0.260 53.772 54.000 0.053 0.000 0.825 253 D CB 0.377 41.173 40.800 -0.006 0.000 1.037 253 D HN 0.170 nan 8.370 nan 0.000 0.506 254 R N 0.274 120.851 120.500 0.129 0.000 2.652 254 R HA 0.282 4.619 4.340 -0.004 0.000 0.372 254 R C 1.162 177.644 176.300 0.303 0.000 1.104 254 R CA -0.355 55.882 56.100 0.228 0.000 1.072 254 R CB 0.230 30.545 30.300 0.026 0.000 1.367 254 R HN 0.067 nan 8.270 nan 0.000 0.577 255 M N 1.411 121.130 119.600 0.199 0.000 2.108 255 M HA -0.129 4.348 4.480 -0.004 0.000 0.257 255 M C -0.815 175.579 176.300 0.157 0.000 1.071 255 M CA 2.040 57.467 55.300 0.211 0.000 1.093 255 M CB -1.276 31.441 32.600 0.195 0.000 1.345 255 M HN -0.008 nan 8.290 nan 0.000 0.403 256 P HA -0.039 nan 4.420 nan 0.000 0.255 256 P C -0.445 176.739 177.300 -0.193 0.000 1.248 256 P CA 0.507 63.210 63.100 -0.661 0.000 0.807 256 P CB -0.437 30.525 31.700 -1.230 0.000 1.150 257 Y N 1.786 122.121 120.300 0.058 0.000 2.636 257 Y HA 0.238 4.786 4.550 -0.003 0.000 0.341 257 Y C 0.672 176.713 175.900 0.236 0.000 1.169 257 Y CA -0.004 58.131 58.100 0.058 0.000 1.498 257 Y CB 0.067 38.408 38.460 -0.197 0.000 1.362 257 Y HN -0.010 nan 8.280 nan 0.000 0.494 258 S N 0.880 116.894 115.700 0.523 0.000 2.733 258 S HA 0.886 5.353 4.470 -0.004 0.000 0.294 258 S C -0.210 174.614 174.600 0.375 0.000 1.149 258 S CA -0.866 57.579 58.200 0.409 0.000 1.034 258 S CB 1.345 64.744 63.200 0.332 0.000 1.015 258 S HN 0.535 nan 8.310 nan 0.000 0.486 259 A N 2.943 125.950 122.820 0.312 0.000 3.033 259 A HA 0.945 5.263 4.320 -0.004 0.000 0.223 259 A C 0.066 177.694 177.584 0.073 0.000 1.797 259 A CA -0.739 51.346 52.037 0.079 0.000 0.856 259 A CB 0.166 19.192 19.000 0.045 0.000 1.798 259 A HN 1.453 nan 8.150 nan 0.000 0.629 260 I N -1.426 119.165 120.570 0.035 0.000 2.173 260 I HA 0.319 4.487 4.170 -0.004 0.000 0.207 260 I C 0.058 176.185 176.117 0.018 0.000 1.449 260 I CA 1.399 62.719 61.300 0.034 0.000 1.290 260 I CB -0.096 37.926 38.000 0.037 0.000 1.772 260 I HN 1.761 nan 8.210 nan 0.000 0.376 261 G N 4.359 113.171 108.800 0.019 0.000 2.189 261 G HA2 -0.145 3.813 3.960 -0.004 0.000 0.113 261 G HA3 -0.145 3.813 3.960 -0.004 0.000 0.113 261 G C 0.662 175.567 174.900 0.008 0.000 1.038 261 G CA 0.136 45.244 45.100 0.014 0.000 0.704 261 G HN 0.468 nan 8.290 nan 0.000 0.490 262 L N -0.676 120.554 121.223 0.012 0.000 1.871 262 L HA 0.197 4.535 4.340 -0.004 0.000 0.229 262 L C 2.144 179.022 176.870 0.013 0.000 1.092 262 L CA 2.743 57.589 54.840 0.010 0.000 0.815 262 L CB -0.215 41.859 42.059 0.026 0.000 0.891 262 L HN 0.619 nan 8.230 nan 0.000 0.428 263 E N -1.699 118.513 120.200 0.019 0.000 4.380 263 E HA -0.162 4.185 4.350 -0.004 0.000 0.319 263 E C 0.161 176.769 176.600 0.013 0.000 0.642 263 E CA 1.080 57.489 56.400 0.016 0.000 1.849 263 E CB -1.606 28.101 29.700 0.012 0.000 1.830 263 E HN 0.572 nan 8.360 nan 0.000 0.473 264 G N 0.332 109.139 108.800 0.011 0.000 3.405 264 G HA2 0.553 4.510 3.960 -0.004 0.000 0.318 264 G HA3 0.553 4.510 3.960 -0.004 0.000 0.318 264 G C -0.956 173.950 174.900 0.010 0.000 1.597 264 G CA 0.315 45.420 45.100 0.008 0.000 1.022 264 G HN 0.094 nan 8.290 nan 0.000 0.506 265 D N 0.785 121.194 120.400 0.015 0.000 3.609 265 D HA -0.039 4.598 4.640 -0.004 0.000 0.120 265 D C 1.318 177.644 176.300 0.043 0.000 0.821 265 D CA 0.429 54.444 54.000 0.025 0.000 1.998 265 D CB -0.763 40.053 40.800 0.028 0.000 0.511 265 D HN 0.476 nan 8.370 nan 0.000 0.894 266 A N -0.365 122.473 122.820 0.030 0.000 1.917 266 A HA -0.183 4.134 4.320 -0.004 0.000 0.219 266 A C 2.086 179.710 177.584 0.068 0.000 1.182 266 A CA 2.291 54.352 52.037 0.040 0.000 0.633 266 A CB -0.123 18.887 19.000 0.017 0.000 0.819 266 A HN 0.376 nan 8.150 nan 0.000 0.448 267 S N -0.133 115.596 115.700 0.048 0.000 2.436 267 S HA 0.205 4.673 4.470 -0.004 0.000 0.228 267 S C 2.123 176.865 174.600 0.237 0.000 1.014 267 S CA 0.801 59.047 58.200 0.077 0.000 0.950 267 S CB -0.301 62.828 63.200 -0.118 0.000 0.784 267 S HN 0.784 nan 8.310 nan 0.000 0.504 268 A N 2.600 125.540 122.820 0.200 0.000 1.826 268 A HA 0.069 4.386 4.320 -0.004 0.000 0.214 268 A C 2.120 179.911 177.584 0.345 0.000 1.212 268 A CA 1.320 53.535 52.037 0.296 0.000 0.605 268 A CB -1.108 17.995 19.000 0.172 0.000 0.861 268 A HN 0.405 nan 8.150 nan 0.000 0.447 269 L N 0.245 121.594 121.223 0.209 0.000 2.054 269 L HA -0.253 4.084 4.340 -0.004 0.000 0.220 269 L C 2.485 179.487 176.870 0.220 0.000 1.081 269 L CA 2.903 57.859 54.840 0.193 0.000 0.780 269 L CB -1.048 41.081 42.059 0.117 0.000 0.893 269 L HN 0.387 nan 8.230 nan 0.000 0.438 270 A N -0.606 122.329 122.820 0.191 0.000 1.883 270 A HA -0.202 4.115 4.320 -0.004 0.000 0.217 270 A C 2.310 179.978 177.584 0.140 0.000 1.186 270 A CA 2.062 54.194 52.037 0.159 0.000 0.624 270 A CB -1.082 18.018 19.000 0.167 0.000 0.822 270 A HN 0.615 nan 8.150 nan 0.000 0.444 271 L N -2.157 119.180 121.223 0.190 0.000 2.217 271 L HA 0.107 4.444 4.340 -0.004 0.000 0.211 271 L C 1.839 178.667 176.870 -0.071 0.000 1.107 271 L CA 1.498 56.346 54.840 0.013 0.000 0.783 271 L CB -0.351 41.728 42.059 0.034 0.000 0.919 271 L HN 0.304 nan 8.230 nan 0.000 0.442 272 F N 0.576 120.629 119.950 0.171 0.000 2.615 272 F HA 0.333 4.858 4.527 -0.004 0.000 0.297 272 F C 1.762 177.650 175.800 0.146 0.000 1.124 272 F CA 0.565 58.696 58.000 0.217 0.000 1.451 272 F CB -0.715 38.408 39.000 0.206 0.000 1.103 272 F HN 0.237 nan 8.300 nan 0.000 0.569 273 G N 0.923 109.832 108.800 0.181 0.000 2.894 273 G HA2 -0.351 3.607 3.960 -0.004 0.000 0.247 273 G HA3 -0.351 3.607 3.960 -0.004 0.000 0.247 273 G C -0.262 174.727 174.900 0.149 0.000 1.442 273 G CA -0.202 44.970 45.100 0.120 0.000 0.897 273 G HN 0.346 nan 8.290 nan 0.000 0.550 274 N N 0.243 119.004 118.700 0.102 0.000 2.610 274 N HA 0.365 5.103 4.740 -0.004 0.000 0.309 274 N C 0.211 175.766 175.510 0.076 0.000 1.536 274 N CA -0.192 52.914 53.050 0.094 0.000 0.954 274 N CB 0.505 39.033 38.487 0.069 0.000 1.310 274 N HN 0.549 nan 8.380 nan 0.000 0.502 275 R N -0.249 120.305 120.500 0.089 0.000 2.664 275 R HA 0.481 4.818 4.340 -0.004 0.000 0.286 275 R C 0.121 176.478 176.300 0.095 0.000 0.967 275 R CA -0.735 55.408 56.100 0.072 0.000 0.933 275 R CB 1.362 31.699 30.300 0.061 0.000 1.146 275 R HN 0.219 nan 8.270 nan 0.000 0.468 276 S N 1.843 117.569 115.700 0.044 0.000 2.614 276 S HA 0.054 4.521 4.470 -0.004 0.000 0.265 276 S C 1.320 175.962 174.600 0.070 0.000 1.303 276 S CA -0.876 57.339 58.200 0.025 0.000 1.000 276 S CB 0.452 63.574 63.200 -0.131 0.000 0.935 276 S HN 0.928 nan 8.310 nan 0.000 0.551 277 W N 0.872 122.205 121.300 0.055 0.000 2.374 277 W HA -0.152 4.506 4.660 -0.005 0.000 0.288 277 W C 1.093 177.569 176.519 -0.071 0.000 1.218 277 W CA 1.089 58.472 57.345 0.063 0.000 1.245 277 W CB -1.040 28.553 29.460 0.222 0.000 1.126 277 W HN 0.643 nan 8.180 nan 0.000 0.545 278 Q N 1.193 120.474 119.800 -0.866 0.000 2.119 278 Q HA -0.105 4.232 4.340 -0.004 0.000 0.201 278 Q C 2.352 178.132 176.000 -0.367 0.000 0.972 278 Q CA 3.063 58.210 55.803 -1.092 0.000 0.847 278 Q CB -0.887 27.152 28.738 -1.165 0.000 0.903 278 Q HN 0.139 nan 8.270 nan 0.000 0.433 279 T N 0.454 114.895 114.554 -0.187 0.000 2.720 279 T HA -0.163 4.184 4.350 -0.004 0.000 0.268 279 T C 1.660 176.379 174.700 0.030 0.000 1.037 279 T CA 1.409 63.488 62.100 -0.035 0.000 1.144 279 T CB -0.132 68.728 68.868 -0.014 0.000 0.864 279 T HN 0.248 nan 8.240 nan 0.000 0.444 280 R N 0.913 121.450 120.500 0.063 0.000 2.073 280 R HA 0.045 4.382 4.340 -0.004 0.000 0.234 280 R C 2.818 179.192 176.300 0.125 0.000 1.134 280 R CA 1.324 57.491 56.100 0.111 0.000 0.952 280 R CB -0.485 29.914 30.300 0.165 0.000 0.850 280 R HN 0.349 nan 8.270 nan 0.000 0.433 281 A N 1.122 124.024 122.820 0.135 0.000 2.019 281 A HA -0.089 4.228 4.320 -0.004 0.000 0.219 281 A C 2.114 179.847 177.584 0.247 0.000 1.164 281 A CA 0.996 53.147 52.037 0.190 0.000 0.644 281 A CB -0.459 18.640 19.000 0.165 0.000 0.805 281 A HN 0.194 nan 8.150 nan 0.000 0.449 282 L N -0.571 120.790 121.223 0.230 0.000 2.265 282 L HA -0.148 4.189 4.340 -0.004 0.000 0.215 282 L C 2.235 179.188 176.870 0.139 0.000 1.117 282 L CA 0.615 55.589 54.840 0.223 0.000 0.782 282 L CB -0.409 41.752 42.059 0.170 0.000 0.914 282 L HN 0.411 nan 8.230 nan 0.000 0.441 283 L N -0.659 120.632 121.223 0.114 0.000 2.201 283 L HA -0.204 4.134 4.340 -0.004 0.000 0.212 283 L C 2.372 179.291 176.870 0.082 0.000 1.105 283 L CA 1.071 55.962 54.840 0.086 0.000 0.775 283 L CB -0.360 41.741 42.059 0.071 0.000 0.913 283 L HN 0.234 nan 8.230 nan 0.000 0.440 284 I N 0.078 120.707 120.570 0.098 0.000 2.142 284 I HA -0.321 3.847 4.170 -0.004 0.000 0.240 284 I C 2.695 178.859 176.117 0.078 0.000 1.078 284 I CA 1.476 62.824 61.300 0.081 0.000 1.343 284 I CB -0.336 37.719 38.000 0.092 0.000 1.046 284 I HN 0.201 nan 8.210 nan 0.000 0.405 285 K N 1.288 121.745 120.400 0.095 0.000 2.097 285 K HA -0.175 4.142 4.320 -0.004 0.000 0.206 285 K C 2.198 178.833 176.600 0.058 0.000 1.049 285 K CA 1.388 57.715 56.287 0.066 0.000 0.933 285 K CB -0.108 32.429 32.500 0.062 0.000 0.717 285 K HN 0.309 nan 8.250 nan 0.000 0.442 286 A N 1.149 124.011 122.820 0.069 0.000 1.902 286 A HA -0.134 4.183 4.320 -0.004 0.000 0.217 286 A C 2.074 179.707 177.584 0.082 0.000 1.181 286 A CA 1.326 53.402 52.037 0.066 0.000 0.623 286 A CB -0.562 18.478 19.000 0.067 0.000 0.818 286 A HN 0.321 nan 8.150 nan 0.000 0.443 287 L N -0.772 120.507 121.223 0.093 0.000 2.109 287 L HA -0.109 4.229 4.340 -0.004 0.000 0.207 287 L C 2.434 179.383 176.870 0.132 0.000 1.086 287 L CA 0.893 55.822 54.840 0.148 0.000 0.760 287 L CB -0.438 41.690 42.059 0.115 0.000 0.910 287 L HN 0.366 nan 8.230 nan 0.000 0.437 288 I N -0.009 120.604 120.570 0.071 0.000 2.226 288 I HA -0.309 3.859 4.170 -0.004 0.000 0.245 288 I C 1.900 178.018 176.117 0.003 0.000 1.100 288 I CA 1.238 62.557 61.300 0.031 0.000 1.374 288 I CB -0.347 37.666 38.000 0.020 0.000 1.057 288 I HN 0.252 nan 8.210 nan 0.000 0.413 289 D N 0.665 121.073 120.400 0.014 0.000 2.263 289 D HA -0.115 4.523 4.640 -0.004 0.000 0.208 289 D C 1.934 178.221 176.300 -0.021 0.000 0.971 289 D CA 0.983 54.981 54.000 -0.004 0.000 0.867 289 D CB -0.115 40.690 40.800 0.008 0.000 0.929 289 D HN 0.335 nan 8.370 nan 0.000 0.492 290 R N -0.934 119.559 120.500 -0.011 0.000 2.393 290 R HA 0.283 4.620 4.340 -0.004 0.000 0.244 290 R C 1.082 177.195 176.300 -0.311 0.000 0.920 290 R CA 0.433 56.499 56.100 -0.056 0.000 1.076 290 R CB 0.806 31.166 30.300 0.101 0.000 1.119 290 R HN 0.089 nan 8.270 nan 0.000 0.524 291 G N 0.155 108.789 108.800 -0.278 0.000 2.159 291 G HA2 -0.277 3.680 3.960 -0.004 0.000 0.227 291 G HA3 -0.277 3.680 3.960 -0.004 0.000 0.227 291 G C -0.064 174.571 174.900 -0.443 0.000 0.986 291 G CA -0.365 44.504 45.100 -0.386 0.000 0.651 291 G HN 0.341 nan 8.290 nan 0.000 0.523 292 Y N 1.126 121.418 120.300 -0.015 0.000 2.756 292 Y HA 0.255 4.803 4.550 -0.004 0.000 0.300 292 Y C 2.163 178.048 175.900 -0.026 0.000 1.113 292 Y CA -0.027 58.061 58.100 -0.020 0.000 1.291 292 Y CB 0.115 38.562 38.460 -0.020 0.000 1.175 292 Y HN 0.503 nan 8.280 nan 0.000 0.534 293 K N -1.068 119.365 120.400 0.056 0.000 2.152 293 K HA -0.182 4.135 4.320 -0.004 0.000 0.206 293 K C 0.337 176.950 176.600 0.020 0.000 1.048 293 K CA 2.053 58.358 56.287 0.028 0.000 0.933 293 K CB -0.044 32.455 32.500 -0.002 0.000 0.721 293 K HN 0.096 nan 8.250 nan 0.000 0.447 294 D N 0.646 121.062 120.400 0.027 0.000 2.363 294 D HA -0.008 4.629 4.640 -0.004 0.000 0.226 294 D C 0.994 177.299 176.300 0.008 0.000 1.020 294 D CA 0.441 54.447 54.000 0.011 0.000 0.892 294 D CB 0.243 41.050 40.800 0.012 0.000 0.900 294 D HN 0.252 nan 8.370 nan 0.000 0.531 295 R N 0.023 120.541 120.500 0.029 0.000 2.509 295 R HA 0.311 4.648 4.340 -0.004 0.000 0.300 295 R C 0.231 176.500 176.300 -0.052 0.000 0.985 295 R CA -0.145 55.952 56.100 -0.006 0.000 1.092 295 R CB 1.209 31.525 30.300 0.027 0.000 1.237 295 R HN 0.157 nan 8.270 nan 0.000 0.546 296 I N 1.695 122.235 120.570 -0.050 0.000 2.441 296 I HA 0.363 4.531 4.170 -0.004 0.000 0.295 296 I C -0.322 175.731 176.117 -0.106 0.000 0.994 296 I CA -0.754 60.507 61.300 -0.066 0.000 1.144 296 I CB 1.804 39.788 38.000 -0.026 0.000 1.314 296 I HN -0.239 nan 8.210 nan 0.000 0.445 297 L N 6.338 127.485 121.223 -0.127 0.000 2.386 297 L HA 0.647 4.985 4.340 -0.004 0.000 0.271 297 L C -0.856 175.966 176.870 -0.080 0.000 0.993 297 L CA -0.943 53.817 54.840 -0.133 0.000 0.819 297 L CB 2.274 44.203 42.059 -0.216 0.000 1.294 297 L HN 0.247 nan 8.230 nan 0.000 0.414 298 V N 1.566 121.441 119.914 -0.065 0.000 2.555 298 V HA 0.759 4.876 4.120 -0.004 0.000 0.302 298 V C -0.206 175.878 176.094 -0.016 0.000 1.038 298 V CA -0.191 62.086 62.300 -0.038 0.000 0.887 298 V CB 1.850 33.645 31.823 -0.047 0.000 0.991 298 V HN 0.948 nan 8.190 nan 0.000 0.434 299 S N 1.303 116.996 115.700 -0.011 0.000 2.727 299 S HA 0.504 4.971 4.470 -0.004 0.000 0.278 299 S C -0.123 174.458 174.600 -0.032 0.000 1.186 299 S CA -0.596 57.621 58.200 0.028 0.000 0.836 299 S CB 1.569 64.876 63.200 0.179 0.000 1.186 299 S HN 0.836 nan 8.310 nan 0.000 0.499 300 H N 0.282 119.475 119.070 0.206 0.000 2.695 300 H HA 0.382 4.935 4.556 -0.004 0.000 0.267 300 H C -0.241 175.311 175.328 0.374 0.000 0.973 300 H CA 0.436 56.626 56.048 0.237 0.000 1.223 300 H CB 0.177 30.046 29.762 0.179 0.000 1.442 300 H HN 0.632 nan 8.280 nan 0.000 0.478 301 D N -0.561 120.135 120.400 0.493 0.000 2.800 301 D HA -0.204 4.434 4.640 -0.004 0.000 0.232 301 D C -0.484 176.114 176.300 0.498 0.000 1.137 301 D CA 0.293 54.591 54.000 0.497 0.000 0.718 301 D CB -0.980 39.988 40.800 0.280 0.000 1.084 301 D HN 0.473 nan 8.370 nan 0.000 0.432 302 W N -0.243 121.132 121.300 0.125 0.000 2.166 302 W HA 0.532 5.190 4.660 -0.004 0.000 0.364 302 W C -0.095 176.287 176.519 -0.228 0.000 1.344 302 W CA -0.492 56.786 57.345 -0.111 0.000 1.471 302 W CB 0.700 29.974 29.460 -0.310 0.000 1.220 302 W HN -0.059 nan 8.180 nan 0.000 0.666 303 L N 1.875 122.554 121.223 -0.907 0.000 2.518 303 L HA 0.268 4.605 4.340 -0.004 0.000 0.257 303 L C -0.432 175.918 176.870 -0.867 0.000 0.980 303 L CA -0.588 53.807 54.840 -0.741 0.000 0.837 303 L CB 1.409 43.077 42.059 -0.651 0.000 1.410 303 L HN 0.429 nan 8.230 nan 0.000 0.410 304 F N 0.184 120.097 119.950 -0.062 0.000 2.717 304 F HA 0.443 4.967 4.527 -0.004 0.000 0.297 304 F C 1.260 177.085 175.800 0.041 0.000 1.113 304 F CA -0.246 57.761 58.000 0.013 0.000 1.319 304 F CB 0.905 39.931 39.000 0.042 0.000 1.097 304 F HN 0.539 nan 8.300 nan 0.000 0.595 305 G N -0.634 108.253 108.800 0.146 0.000 2.690 305 G HA2 0.514 4.471 3.960 -0.004 0.000 0.293 305 G HA3 0.514 4.471 3.960 -0.004 0.000 0.293 305 G C -2.146 172.948 174.900 0.324 0.000 1.399 305 G CA -0.405 44.875 45.100 0.300 0.000 0.890 305 G HN -0.174 nan 8.290 nan 0.000 0.485 306 F N 2.162 122.307 119.950 0.325 0.000 3.287 306 F HA 0.384 4.908 4.527 -0.005 0.000 0.379 306 F C 0.770 176.679 175.800 0.183 0.000 1.268 306 F CA -1.544 56.539 58.000 0.137 0.000 1.220 306 F CB 1.469 40.481 39.000 0.019 0.000 1.687 306 F HN 0.489 nan 8.300 nan 0.000 0.648 307 S N 0.616 116.489 115.700 0.288 0.000 2.517 307 S HA 0.004 4.472 4.470 -0.004 0.000 0.214 307 S C 1.274 175.640 174.600 -0.390 0.000 0.991 307 S CA 0.630 58.617 58.200 -0.355 0.000 0.906 307 S CB -0.192 62.395 63.200 -1.022 0.000 0.789 307 S HN 0.478 nan 8.310 nan 0.000 0.513 308 S N -0.093 115.566 115.700 -0.067 0.000 2.710 308 S HA 0.345 4.812 4.470 -0.004 0.000 0.224 308 S C -0.170 174.474 174.600 0.073 0.000 0.948 308 S CA -0.542 57.652 58.200 -0.010 0.000 0.949 308 S CB -0.644 62.645 63.200 0.148 0.000 0.778 308 S HN 0.604 nan 8.310 nan 0.000 0.498 309 Y N 0.703 120.775 120.300 -0.380 0.000 3.071 309 Y HA 0.561 5.108 4.550 -0.005 0.000 0.301 309 Y C -0.310 175.398 175.900 -0.321 0.000 1.657 309 Y CA -1.605 56.243 58.100 -0.421 0.000 1.078 309 Y CB 0.765 38.719 38.460 -0.843 0.000 1.465 309 Y HN 0.107 nan 8.280 nan 0.000 0.496 310 V N 0.643 120.178 119.914 -0.631 0.000 2.963 310 V HA 0.311 4.428 4.120 -0.004 0.000 0.306 310 V C 0.057 176.033 176.094 -0.197 0.000 1.077 310 V CA -0.452 61.594 62.300 -0.423 0.000 1.124 310 V CB 0.017 31.541 31.823 -0.497 0.000 0.987 310 V HN 0.719 nan 8.190 nan 0.000 0.487 311 T N 4.242 118.736 114.554 -0.101 0.000 2.926 311 T HA 0.195 4.542 4.350 -0.004 0.000 0.307 311 T C 0.995 175.647 174.700 -0.080 0.000 1.059 311 T CA 1.037 63.113 62.100 -0.041 0.000 1.122 311 T CB -0.227 68.612 68.868 -0.048 0.000 0.972 311 T HN 1.118 nan 8.240 nan 0.000 0.545 312 N N -0.737 117.907 118.700 -0.094 0.000 2.900 312 N HA -0.218 4.520 4.740 -0.004 0.000 0.240 312 N C 0.885 176.393 175.510 -0.003 0.000 0.953 312 N CA 0.573 53.588 53.050 -0.057 0.000 0.950 312 N CB -1.226 37.228 38.487 -0.054 0.000 1.102 312 N HN 0.528 nan 8.380 nan 0.000 0.593 313 I N 0.995 121.562 120.570 -0.005 0.000 2.163 313 I HA -0.210 3.957 4.170 -0.004 0.000 0.243 313 I C 2.321 178.521 176.117 0.139 0.000 1.085 313 I CA 1.886 63.224 61.300 0.064 0.000 1.347 313 I CB -0.252 37.737 38.000 -0.018 0.000 1.044 313 I HN 0.350 nan 8.210 nan 0.000 0.408 314 M N 0.472 120.157 119.600 0.142 0.000 2.192 314 M HA -0.285 4.193 4.480 -0.004 0.000 0.259 314 M C 1.562 177.941 176.300 0.132 0.000 1.071 314 M CA 1.982 57.376 55.300 0.158 0.000 1.082 314 M CB -0.647 32.059 32.600 0.176 0.000 1.373 314 M HN 0.290 nan 8.290 nan 0.000 0.408 315 D N -0.963 119.497 120.400 0.099 0.000 2.144 315 D HA -0.102 4.535 4.640 -0.004 0.000 0.200 315 D C 2.123 178.481 176.300 0.096 0.000 0.978 315 D CA 1.406 55.457 54.000 0.084 0.000 0.833 315 D CB -0.383 40.442 40.800 0.042 0.000 0.961 315 D HN 0.296 nan 8.370 nan 0.000 0.470 316 V N 0.945 120.925 119.914 0.111 0.000 2.307 316 V HA -0.235 3.882 4.120 -0.004 0.000 0.245 316 V C 2.516 178.706 176.094 0.161 0.000 1.045 316 V CA 1.340 63.703 62.300 0.106 0.000 1.024 316 V CB -0.385 31.533 31.823 0.159 0.000 0.651 316 V HN 0.187 nan 8.190 nan 0.000 0.449 317 M N -0.344 119.449 119.600 0.321 0.000 2.117 317 M HA -0.197 4.281 4.480 -0.004 0.000 0.262 317 M C 1.929 178.522 176.300 0.488 0.000 1.065 317 M CA 1.865 57.465 55.300 0.500 0.000 1.114 317 M CB -0.608 32.072 32.600 0.133 0.000 1.361 317 M HN 0.308 nan 8.290 nan 0.000 0.408 318 D N -0.219 120.381 120.400 0.333 0.000 2.219 318 D HA -0.082 4.555 4.640 -0.004 0.000 0.205 318 D C 2.042 178.446 176.300 0.174 0.000 0.970 318 D CA 0.958 55.148 54.000 0.317 0.000 0.851 318 D CB -0.195 40.745 40.800 0.232 0.000 0.943 318 D HN 0.351 nan 8.370 nan 0.000 0.488 319 R N -0.008 120.554 120.500 0.104 0.000 2.090 319 R HA -0.029 4.309 4.340 -0.004 0.000 0.228 319 R C 1.968 178.249 176.300 -0.031 0.000 1.110 319 R CA 0.443 56.555 56.100 0.021 0.000 0.973 319 R CB -0.003 30.290 30.300 -0.012 0.000 0.869 319 R HN 0.128 nan 8.270 nan 0.000 0.440 320 I N 0.985 121.501 120.570 -0.090 0.000 2.315 320 I HA -0.188 3.980 4.170 -0.004 0.000 0.248 320 I C 0.629 176.700 176.117 -0.077 0.000 1.117 320 I CA 1.204 62.389 61.300 -0.193 0.000 1.404 320 I CB -0.758 36.853 38.000 -0.648 0.000 1.071 320 I HN 0.086 nan 8.210 nan 0.000 0.419 321 N N 0.451 119.135 118.700 -0.026 0.000 2.725 321 N HA 0.225 4.963 4.740 -0.004 0.000 0.248 321 N C -2.227 173.185 175.510 -0.163 0.000 1.402 321 N CA -1.438 51.450 53.050 -0.270 0.000 0.766 321 N CB 1.011 39.009 38.487 -0.816 0.000 1.223 321 N HN -0.179 nan 8.380 nan 0.000 0.515 322 P HA -0.013 nan 4.420 nan 0.000 0.222 322 P C 0.332 177.614 177.300 -0.030 0.000 1.147 322 P CA 0.896 63.994 63.100 -0.004 0.000 0.790 322 P CB 0.419 32.118 31.700 -0.003 0.000 0.780 323 D N -0.892 119.483 120.400 -0.041 0.000 2.363 323 D HA 0.027 4.665 4.640 -0.004 0.000 0.220 323 D C 1.662 177.925 176.300 -0.061 0.000 0.994 323 D CA 1.100 55.142 54.000 0.071 0.000 0.890 323 D CB -0.232 40.639 40.800 0.119 0.000 0.906 323 D HN 0.073 nan 8.370 nan 0.000 0.530 324 G N 1.536 110.074 108.800 -0.436 0.000 2.634 324 G HA2 -0.389 3.569 3.960 -0.004 0.000 0.309 324 G HA3 -0.389 3.569 3.960 -0.004 0.000 0.309 324 G C 0.901 175.270 174.900 -0.884 0.000 1.265 324 G CA 0.545 45.157 45.100 -0.812 0.000 0.998 324 G HN 0.311 nan 8.290 nan 0.000 0.551 325 M N 1.751 121.040 119.600 -0.518 0.000 2.618 325 M HA 0.302 4.779 4.480 -0.004 0.000 0.240 325 M C 2.341 178.462 176.300 -0.298 0.000 1.123 325 M CA 1.019 55.908 55.300 -0.685 0.000 1.060 325 M CB 0.148 32.651 32.600 -0.161 0.000 1.535 325 M HN 0.627 nan 8.290 nan 0.000 0.507 326 A N -0.627 122.070 122.820 -0.204 0.000 2.275 326 A HA 0.045 4.363 4.320 -0.004 0.000 0.212 326 A C 1.648 179.195 177.584 -0.061 0.000 1.201 326 A CA -0.098 51.817 52.037 -0.203 0.000 0.843 326 A CB -0.584 18.088 19.000 -0.546 0.000 0.873 326 A HN 0.518 nan 8.150 nan 0.000 0.492 327 F N 0.292 120.173 119.950 -0.114 0.000 2.146 327 F HA -0.140 4.384 4.527 -0.004 0.000 0.298 327 F C 2.018 177.773 175.800 -0.075 0.000 1.096 327 F CA 1.919 59.837 58.000 -0.138 0.000 1.275 327 F CB -0.112 38.750 39.000 -0.229 0.000 1.008 327 F HN 0.049 nan 8.300 nan 0.000 0.480 328 V N 2.316 122.361 119.914 0.217 0.000 2.233 328 V HA -0.236 3.881 4.120 -0.004 0.000 0.247 328 V C -0.365 175.679 176.094 -0.084 0.000 1.050 328 V CA 2.608 64.860 62.300 -0.080 0.000 1.010 328 V CB -1.926 29.826 31.823 -0.118 0.000 0.637 328 V HN 0.265 nan 8.190 nan 0.000 0.444 329 P HA -0.081 nan 4.420 nan 0.000 0.220 329 P C 1.844 179.045 177.300 -0.165 0.000 1.152 329 P CA 1.370 64.404 63.100 -0.111 0.000 0.812 329 P CB 0.055 31.538 31.700 -0.363 0.000 0.792 330 L N -1.433 119.647 121.223 -0.238 0.000 2.131 330 L HA 0.013 4.351 4.340 -0.004 0.000 0.206 330 L C 2.814 179.504 176.870 -0.300 0.000 1.087 330 L CA 1.096 55.793 54.840 -0.239 0.000 0.767 330 L CB -0.305 41.619 42.059 -0.225 0.000 0.917 330 L HN -0.117 nan 8.230 nan 0.000 0.441 331 R N -1.292 118.875 120.500 -0.554 0.000 2.197 331 R HA 0.141 4.479 4.340 -0.004 0.000 0.188 331 R C 2.107 178.109 176.300 -0.497 0.000 1.015 331 R CA 0.597 56.259 56.100 -0.730 0.000 1.132 331 R CB -0.303 29.000 30.300 -1.662 0.000 1.134 331 R HN 0.066 nan 8.270 nan 0.000 0.560 332 V N 2.373 121.963 119.914 -0.540 0.000 2.323 332 V HA -0.165 3.952 4.120 -0.004 0.000 0.244 332 V C 2.444 178.607 176.094 0.117 0.000 1.041 332 V CA 1.365 63.606 62.300 -0.098 0.000 1.025 332 V CB -0.354 31.413 31.823 -0.093 0.000 0.656 332 V HN 0.117 nan 8.190 nan 0.000 0.451 333 I N 0.192 120.790 120.570 0.046 0.000 2.179 333 I HA -0.105 4.062 4.170 -0.004 0.000 0.242 333 I C 0.027 176.206 176.117 0.102 0.000 1.088 333 I CA 1.748 63.106 61.300 0.096 0.000 1.357 333 I CB -2.612 35.457 38.000 0.116 0.000 1.051 333 I HN 0.334 nan 8.210 nan 0.000 0.409 334 P HA -0.163 nan 4.420 nan 0.000 0.219 334 P C 2.005 179.397 177.300 0.154 0.000 1.150 334 P CA 1.104 64.255 63.100 0.086 0.000 0.814 334 P CB -0.183 31.550 31.700 0.055 0.000 0.787 335 F N 0.412 120.412 119.950 0.083 0.000 2.095 335 F HA -0.189 4.336 4.527 -0.004 0.000 0.298 335 F C 1.843 177.691 175.800 0.080 0.000 1.104 335 F CA 1.584 59.663 58.000 0.131 0.000 1.232 335 F CB -0.850 38.325 39.000 0.290 0.000 0.987 335 F HN -0.256 nan 8.300 nan 0.000 0.475 336 L N 0.749 122.082 121.223 0.184 0.000 2.056 336 L HA -0.184 4.154 4.340 -0.004 0.000 0.207 336 L C 2.779 179.626 176.870 -0.038 0.000 1.078 336 L CA 1.489 56.346 54.840 0.028 0.000 0.749 336 L CB -0.804 41.331 42.059 0.126 0.000 0.901 336 L HN 0.188 nan 8.230 nan 0.000 0.433 337 R N 0.673 121.174 120.500 0.002 0.000 2.083 337 R HA -0.199 4.138 4.340 -0.004 0.000 0.237 337 R C 1.778 178.044 176.300 -0.056 0.000 1.137 337 R CA 1.668 57.757 56.100 -0.017 0.000 0.951 337 R CB -0.843 29.459 30.300 0.004 0.000 0.851 337 R HN 0.397 nan 8.270 nan 0.000 0.434 338 E N 0.771 120.927 120.200 -0.073 0.000 2.267 338 E HA -0.103 4.245 4.350 -0.004 0.000 0.197 338 E C 1.274 177.779 176.600 -0.158 0.000 0.998 338 E CA 0.821 57.161 56.400 -0.101 0.000 0.830 338 E CB 0.124 29.767 29.700 -0.095 0.000 0.751 338 E HN 0.210 nan 8.360 nan 0.000 0.491 339 K N -0.561 119.701 120.400 -0.231 0.000 2.458 339 K HA 0.084 4.402 4.320 -0.004 0.000 0.194 339 K C 0.975 177.502 176.600 -0.123 0.000 1.024 339 K CA 0.653 56.808 56.287 -0.220 0.000 1.108 339 K CB 0.811 33.113 32.500 -0.330 0.000 0.846 339 K HN 0.261 nan 8.250 nan 0.000 0.518 340 G N 0.665 109.412 108.800 -0.089 0.000 2.141 340 G HA2 -0.228 3.730 3.960 -0.004 0.000 0.231 340 G HA3 -0.228 3.730 3.960 -0.004 0.000 0.231 340 G C 0.077 174.953 174.900 -0.040 0.000 0.984 340 G CA 0.001 45.068 45.100 -0.055 0.000 0.660 340 G HN 0.104 nan 8.290 nan 0.000 0.525 341 V N 2.085 121.976 119.914 -0.038 0.000 2.572 341 V HA 0.338 4.455 4.120 -0.004 0.000 0.291 341 V C -1.204 174.883 176.094 -0.013 0.000 1.039 341 V CA -0.951 61.337 62.300 -0.019 0.000 1.055 341 V CB 1.112 32.931 31.823 -0.006 0.000 0.969 341 V HN 0.151 nan 8.190 nan 0.000 0.482 342 P HA 0.176 nan 4.420 nan 0.000 0.272 342 P C -2.062 175.237 177.300 -0.002 0.000 1.223 342 P CA -1.336 61.759 63.100 -0.009 0.000 0.784 342 P CB 0.128 31.822 31.700 -0.011 0.000 0.923 343 P HA -0.188 nan 4.420 nan 0.000 0.216 343 P C 1.376 178.679 177.300 0.005 0.000 1.150 343 P CA 1.370 64.475 63.100 0.008 0.000 0.837 343 P CB -0.018 31.688 31.700 0.010 0.000 0.786 344 E N -0.853 119.347 120.200 -0.001 0.000 2.106 344 E HA -0.136 4.212 4.350 -0.004 0.000 0.192 344 E C 1.440 178.034 176.600 -0.010 0.000 0.984 344 E CA 1.480 57.878 56.400 -0.004 0.000 0.806 344 E CB -0.393 29.303 29.700 -0.006 0.000 0.750 344 E HN 0.109 nan 8.360 nan 0.000 0.458 345 T N 1.104 115.652 114.554 -0.010 0.000 2.857 345 T HA -0.059 4.289 4.350 -0.004 0.000 0.266 345 T C 1.821 176.510 174.700 -0.019 0.000 1.048 345 T CA 0.899 62.990 62.100 -0.014 0.000 1.139 345 T CB -0.085 68.776 68.868 -0.012 0.000 0.874 345 T HN 0.150 nan 8.240 nan 0.000 0.455 346 L N 0.760 121.976 121.223 -0.012 0.000 2.093 346 L HA -0.014 4.324 4.340 -0.004 0.000 0.208 346 L C 3.032 179.873 176.870 -0.048 0.000 1.085 346 L CA 1.025 55.854 54.840 -0.018 0.000 0.755 346 L CB -0.638 41.428 42.059 0.013 0.000 0.904 346 L HN 0.228 nan 8.230 nan 0.000 0.435 347 A N 0.407 123.211 122.820 -0.028 0.000 1.933 347 A HA -0.122 4.196 4.320 -0.004 0.000 0.218 347 A C 2.406 179.952 177.584 -0.064 0.000 1.175 347 A CA 1.701 53.715 52.037 -0.038 0.000 0.628 347 A CB -1.198 17.800 19.000 -0.003 0.000 0.814 347 A HN 0.434 nan 8.150 nan 0.000 0.444 348 G N -0.665 108.107 108.800 -0.047 0.000 2.422 348 G HA2 -0.093 3.865 3.960 -0.004 0.000 0.218 348 G HA3 -0.093 3.865 3.960 -0.004 0.000 0.218 348 G C 1.488 176.346 174.900 -0.070 0.000 1.146 348 G CA 1.221 46.293 45.100 -0.047 0.000 0.769 348 G HN 0.317 nan 8.290 nan 0.000 0.547 349 V N 1.506 121.370 119.914 -0.083 0.000 2.358 349 V HA -0.138 3.980 4.120 -0.004 0.000 0.246 349 V C 3.214 179.203 176.094 -0.175 0.000 1.047 349 V CA 2.380 64.617 62.300 -0.104 0.000 1.035 349 V CB -0.639 31.134 31.823 -0.083 0.000 0.658 349 V HN 0.645 nan 8.190 nan 0.000 0.452 350 T N -3.702 110.687 114.554 -0.275 0.000 3.067 350 T HA 0.091 4.439 4.350 -0.004 0.000 0.257 350 T C 1.371 175.824 174.700 -0.413 0.000 1.105 350 T CA 1.067 62.846 62.100 -0.533 0.000 1.104 350 T CB 0.653 68.869 68.868 -1.086 0.000 0.925 350 T HN 0.235 nan 8.240 nan 0.000 0.498 351 V N 0.527 120.314 119.914 -0.211 0.000 3.054 351 V HA 0.465 4.582 4.120 -0.004 0.000 0.227 351 V C 2.955 179.018 176.094 -0.052 0.000 1.252 351 V CA 0.484 62.725 62.300 -0.099 0.000 1.279 351 V CB -0.722 31.075 31.823 -0.043 0.000 1.118 351 V HN 0.453 nan 8.190 nan 0.000 0.504 352 A N 0.948 123.740 122.820 -0.046 0.000 1.873 352 A HA -0.177 4.141 4.320 -0.004 0.000 0.215 352 A C 1.935 179.511 177.584 -0.014 0.000 1.186 352 A CA 2.186 54.210 52.037 -0.023 0.000 0.616 352 A CB -0.680 18.308 19.000 -0.020 0.000 0.823 352 A HN 0.576 nan 8.150 nan 0.000 0.442 353 N N 0.104 118.785 118.700 -0.032 0.000 2.084 353 N HA -0.071 4.667 4.740 -0.004 0.000 0.190 353 N C -0.864 174.658 175.510 0.020 0.000 1.030 353 N CA 1.646 54.683 53.050 -0.021 0.000 0.849 353 N CB -1.645 36.806 38.487 -0.060 0.000 1.012 353 N HN 0.312 nan 8.380 nan 0.000 0.423 354 P HA -0.045 nan 4.420 nan 0.000 0.216 354 P C 1.059 178.425 177.300 0.109 0.000 1.150 354 P CA 1.514 64.668 63.100 0.090 0.000 0.837 354 P CB -0.057 31.669 31.700 0.043 0.000 0.786 355 A N -0.175 122.675 122.820 0.049 0.000 1.902 355 A HA -0.211 4.106 4.320 -0.004 0.000 0.217 355 A C 2.434 180.040 177.584 0.037 0.000 1.181 355 A CA 1.684 53.740 52.037 0.031 0.000 0.623 355 A CB -1.230 17.776 19.000 0.010 0.000 0.818 355 A HN 0.016 nan 8.150 nan 0.000 0.443 356 R N -1.872 118.659 120.500 0.052 0.000 2.081 356 R HA -0.154 4.184 4.340 -0.004 0.000 0.235 356 R C 1.933 178.293 176.300 0.102 0.000 1.131 356 R CA 1.832 57.965 56.100 0.055 0.000 0.960 356 R CB -0.409 29.920 30.300 0.049 0.000 0.856 356 R HN 0.515 nan 8.270 nan 0.000 0.436 357 F N 0.792 120.718 119.950 -0.041 0.000 2.113 357 F HA -0.074 4.450 4.527 -0.005 0.000 0.297 357 F C 1.654 177.425 175.800 -0.047 0.000 1.103 357 F CA 1.376 59.349 58.000 -0.044 0.000 1.248 357 F CB -0.223 38.754 39.000 -0.039 0.000 0.999 357 F HN -0.032 nan 8.300 nan 0.000 0.475 358 L N -0.670 120.509 121.223 -0.073 0.000 2.179 358 L HA -0.045 4.292 4.340 -0.004 0.000 0.208 358 L C 1.386 178.160 176.870 -0.160 0.000 1.096 358 L CA 0.538 55.260 54.840 -0.197 0.000 0.779 358 L CB -0.757 41.260 42.059 -0.070 0.000 0.922 358 L HN 0.015 nan 8.230 nan 0.000 0.443 359 S N 0.781 116.425 115.700 -0.093 0.000 2.544 359 S HA 0.098 4.566 4.470 -0.004 0.000 0.290 359 S C -2.201 172.337 174.600 -0.103 0.000 1.276 359 S CA -1.280 56.871 58.200 -0.081 0.000 1.075 359 S CB 0.338 63.509 63.200 -0.048 0.000 0.849 359 S HN -0.103 nan 8.310 nan 0.000 0.494 360 P HA 0.278 nan 4.420 nan 0.000 0.271 360 P C -0.567 176.686 177.300 -0.078 0.000 1.220 360 P CA 0.016 63.056 63.100 -0.100 0.000 0.768 360 P CB 1.039 32.688 31.700 -0.085 0.000 0.848 361 T N 0.000 114.506 114.554 -0.081 0.000 3.816 361 T HA 0.000 4.347 4.350 -0.004 0.000 0.228 361 T CA 0.000 62.063 62.100 -0.061 0.000 1.349 361 T CB 0.000 68.832 68.868 -0.059 0.000 0.612 361 T HN 0.000 nan 8.240 nan 0.000 0.658