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 1of6_1_A DATA FIRST_RESID 18 DATA SEQUENCE GAEEDVRILG YDPLASPALL QVQIPATPTS LETAKRGRRE AIDIITGKDD DATA SEQUENCE RVLVIVGPCS IHDLEAAQEY ALRLKKLSDE LKGDLSIIMR AYLEKPRXTV DATA SEQUENCE GWKGLINDPD VNNTFNINKG LQSARQLFVN LTNIGLPIGS EMLDTISPQY DATA SEQUENCE LADLVSFGAI GARTTESQLH RELASGLSFP VGFKNGTDGT LNVAVDACQA DATA SEQUENCE AAHSHHFMGV TKHGVAAITT TKGNEHCFVI LRGGKKGTNY DAKSVAEAKA DATA SEQUENCE QLPAGSNGLM IDYSHGNSNK DFRNQPKVND VVCEQIANGE NAITGVMIES DATA SEQUENCE NINEGNQGIP AEGKAGLKYG VSITDACIGW ETTEDVLRKL AAAVRQRREV DATA SEQUENCE N VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 18 G HA2 0.000 nan 3.960 nan 0.000 0.244 18 G HA3 0.000 3.962 3.960 0.003 0.000 0.244 18 G C 0.000 174.903 174.900 0.004 0.000 0.946 18 G CA 0.000 45.102 45.100 0.003 0.000 0.502 19 A N -0.138 122.685 122.820 0.005 0.000 2.531 19 A HA 0.524 4.846 4.320 0.003 0.000 0.236 19 A C 0.412 178.001 177.584 0.009 0.000 1.062 19 A CA 0.512 52.553 52.037 0.007 0.000 0.760 19 A CB 0.350 19.354 19.000 0.008 0.000 0.995 19 A HN 0.722 nan 8.150 nan 0.000 0.501 20 E N 2.120 122.325 120.200 0.009 0.000 2.070 20 E HA 0.318 4.670 4.350 0.003 0.000 0.261 20 E C -0.624 175.984 176.600 0.013 0.000 0.926 20 E CA -0.104 56.301 56.400 0.009 0.000 0.760 20 E CB 0.289 29.993 29.700 0.006 0.000 1.133 20 E HN 0.746 nan 8.360 nan 0.000 0.420 21 E N 2.594 122.805 120.200 0.018 0.000 2.369 21 E HA 0.179 4.531 4.350 0.003 0.000 0.270 21 E C -0.791 175.828 176.600 0.031 0.000 0.909 21 E CA -0.854 55.562 56.400 0.027 0.000 0.775 21 E CB 1.364 31.085 29.700 0.036 0.000 1.270 21 E HN 0.402 nan 8.360 nan 0.000 0.445 22 D N 0.088 120.508 120.400 0.034 0.000 2.911 22 D HA -0.161 4.480 4.640 0.003 0.000 0.227 22 D C 0.981 177.279 176.300 -0.003 0.000 1.164 22 D CA 0.657 54.671 54.000 0.024 0.000 0.782 22 D CB -1.513 39.334 40.800 0.078 0.000 1.094 22 D HN 0.194 nan 8.370 nan 0.000 0.425 23 V N -0.444 119.467 119.914 -0.004 0.000 2.453 23 V HA -0.231 3.891 4.120 0.003 0.000 0.252 23 V C 2.033 178.111 176.094 -0.027 0.000 1.068 23 V CA 2.053 64.346 62.300 -0.012 0.000 1.070 23 V CB -0.225 31.593 31.823 -0.008 0.000 0.664 23 V HN 0.342 nan 8.190 nan 0.000 0.461 24 R N -0.618 119.859 120.500 -0.038 0.000 2.629 24 R HA 0.333 4.674 4.340 0.003 0.000 0.386 24 R C -0.482 175.764 176.300 -0.090 0.000 1.071 24 R CA -0.193 55.875 56.100 -0.054 0.000 1.104 24 R CB 0.662 30.936 30.300 -0.044 0.000 1.370 24 R HN 0.299 nan 8.270 nan 0.000 0.574 25 I N 2.069 122.574 120.570 -0.108 0.000 2.328 25 I HA 0.115 4.287 4.170 0.003 0.000 0.287 25 I C 1.382 177.396 176.117 -0.171 0.000 1.012 25 I CA -0.251 60.933 61.300 -0.194 0.000 1.195 25 I CB 1.505 39.337 38.000 -0.281 0.000 1.350 25 I HN 0.108 nan 8.210 nan 0.000 0.464 26 L N 5.235 126.353 121.223 -0.174 0.000 2.217 26 L HA 0.135 4.476 4.340 0.003 0.000 0.211 26 L C 1.106 177.898 176.870 -0.130 0.000 1.107 26 L CA 0.524 55.286 54.840 -0.129 0.000 0.783 26 L CB -0.187 41.802 42.059 -0.118 0.000 0.919 26 L HN 0.823 nan 8.230 nan 0.000 0.442 27 G N -2.119 106.553 108.800 -0.213 0.000 2.328 27 G HA2 0.334 4.295 3.960 0.003 0.000 0.295 27 G HA3 0.334 4.295 3.960 0.003 0.000 0.295 27 G C -2.152 172.580 174.900 -0.281 0.000 1.413 27 G CA -0.726 44.276 45.100 -0.164 0.000 0.817 27 G HN -0.177 nan 8.290 nan 0.000 0.546 28 Y N 0.608 120.891 120.300 -0.028 0.000 2.331 28 Y HA 0.559 5.111 4.550 0.003 0.000 0.334 28 Y C -0.411 175.478 175.900 -0.019 0.000 0.960 28 Y CA -0.821 57.265 58.100 -0.024 0.000 1.130 28 Y CB 2.243 40.695 38.460 -0.014 0.000 1.164 28 Y HN 0.310 nan 8.280 nan 0.000 0.458 29 D N 4.193 124.658 120.400 0.108 0.000 2.252 29 D HA 0.396 5.038 4.640 0.003 0.000 0.245 29 D C -2.312 174.029 176.300 0.068 0.000 1.009 29 D CA -1.365 52.673 54.000 0.064 0.000 0.870 29 D CB 1.554 42.368 40.800 0.025 0.000 1.251 29 D HN 0.324 nan 8.370 nan 0.000 0.460 30 P HA 0.373 nan 4.420 nan 0.000 0.282 30 P C -0.880 176.449 177.300 0.048 0.000 1.249 30 P CA -0.500 62.631 63.100 0.051 0.000 0.806 30 P CB 1.368 33.093 31.700 0.041 0.000 0.984 31 L N 1.404 122.663 121.223 0.061 0.000 2.346 31 L HA 0.561 4.902 4.340 0.003 0.000 0.276 31 L C 0.429 177.355 176.870 0.094 0.000 1.006 31 L CA -1.090 53.793 54.840 0.073 0.000 0.817 31 L CB 1.928 44.048 42.059 0.102 0.000 1.272 31 L HN 0.523 nan 8.230 nan 0.000 0.421 32 A N 2.363 125.245 122.820 0.102 0.000 2.483 32 A HA 0.360 4.682 4.320 0.003 0.000 0.238 32 A C 0.442 178.146 177.584 0.200 0.000 1.070 32 A CA -0.067 52.042 52.037 0.120 0.000 0.770 32 A CB 0.281 19.349 19.000 0.113 0.000 1.008 32 A HN 0.767 nan 8.150 nan 0.000 0.497 33 S N 2.219 117.973 115.700 0.090 0.000 2.603 33 S HA 0.340 4.812 4.470 0.003 0.000 0.268 33 S C -1.887 172.600 174.600 -0.187 0.000 1.317 33 S CA -0.721 57.464 58.200 -0.026 0.000 1.012 33 S CB 0.505 63.651 63.200 -0.091 0.000 0.926 33 S HN 0.444 nan 8.310 nan 0.000 0.539 34 P HA -0.114 nan 4.420 nan 0.000 0.215 34 P C 1.559 178.665 177.300 -0.324 0.000 1.157 34 P CA 2.176 64.820 63.100 -0.759 0.000 0.874 34 P CB -0.258 31.022 31.700 -0.699 0.000 0.790 35 A N -1.114 121.525 122.820 -0.301 0.000 1.930 35 A HA -0.146 4.175 4.320 0.003 0.000 0.217 35 A C 2.135 179.627 177.584 -0.152 0.000 1.175 35 A CA 1.214 53.103 52.037 -0.247 0.000 0.627 35 A CB -1.614 17.136 19.000 -0.417 0.000 0.815 35 A HN 0.133 nan 8.150 nan 0.000 0.443 36 L N -0.252 120.895 121.223 -0.127 0.000 2.012 36 L HA -0.124 4.218 4.340 0.003 0.000 0.210 36 L C 2.237 179.104 176.870 -0.006 0.000 1.073 36 L CA 1.645 56.458 54.840 -0.045 0.000 0.748 36 L CB -0.409 41.642 42.059 -0.012 0.000 0.891 36 L HN 0.370 nan 8.230 nan 0.000 0.431 37 L N -0.987 120.250 121.223 0.024 0.000 2.131 37 L HA -0.221 4.121 4.340 0.003 0.000 0.210 37 L C 2.493 179.384 176.870 0.034 0.000 1.092 37 L CA 1.499 56.380 54.840 0.068 0.000 0.759 37 L CB -0.474 41.700 42.059 0.192 0.000 0.903 37 L HN 0.516 nan 8.230 nan 0.000 0.435 38 Q N -1.325 118.474 119.800 -0.002 0.000 2.297 38 Q HA -0.108 4.233 4.340 0.003 0.000 0.204 38 Q C 2.156 178.156 176.000 0.001 0.000 0.962 38 Q CA 0.734 56.537 55.803 -0.000 0.000 0.879 38 Q CB 0.293 29.017 28.738 -0.024 0.000 0.947 38 Q HN 0.368 nan 8.270 nan 0.000 0.462 39 V N 0.626 120.535 119.914 -0.008 0.000 2.446 39 V HA -0.194 3.928 4.120 0.003 0.000 0.244 39 V C 1.950 178.049 176.094 0.008 0.000 1.039 39 V CA 1.452 63.752 62.300 -0.001 0.000 1.045 39 V CB -0.257 31.561 31.823 -0.008 0.000 0.681 39 V HN 0.326 nan 8.190 nan 0.000 0.459 40 Q N -0.417 119.390 119.800 0.012 0.000 2.230 40 Q HA 0.089 4.431 4.340 0.003 0.000 0.202 40 Q C 0.429 176.440 176.000 0.019 0.000 0.963 40 Q CA 0.966 56.779 55.803 0.016 0.000 0.866 40 Q CB 0.226 28.976 28.738 0.020 0.000 0.931 40 Q HN 0.520 nan 8.270 nan 0.000 0.452 41 I N 2.156 122.739 120.570 0.022 0.000 2.698 41 I HA 0.239 4.411 4.170 0.003 0.000 0.276 41 I C -2.424 173.710 176.117 0.029 0.000 1.166 41 I CA -2.065 59.250 61.300 0.025 0.000 1.101 41 I CB 1.416 39.431 38.000 0.025 0.000 1.305 41 I HN -0.142 nan 8.210 nan 0.000 0.526 42 P HA 0.221 nan 4.420 nan 0.000 0.275 42 P C -0.273 177.047 177.300 0.033 0.000 1.227 42 P CA -0.194 62.921 63.100 0.026 0.000 0.781 42 P CB 1.390 33.102 31.700 0.020 0.000 0.906 43 A N 2.958 125.801 122.820 0.037 0.000 2.401 43 A HA 0.468 4.790 4.320 0.003 0.000 0.259 43 A C 0.842 178.446 177.584 0.034 0.000 1.103 43 A CA -0.149 51.914 52.037 0.043 0.000 0.789 43 A CB -0.452 18.578 19.000 0.050 0.000 1.035 43 A HN 0.646 nan 8.150 nan 0.000 0.491 44 T N 0.545 115.119 114.554 0.033 0.000 2.904 44 T HA 0.392 4.743 4.350 0.003 0.000 0.290 44 T C -1.864 172.851 174.700 0.025 0.000 1.018 44 T CA -1.379 60.736 62.100 0.026 0.000 1.075 44 T CB 0.751 69.633 68.868 0.024 0.000 0.986 44 T HN 0.334 nan 8.240 nan 0.000 0.523 45 P HA -0.087 nan 4.420 nan 0.000 0.218 45 P C 1.450 178.762 177.300 0.019 0.000 1.146 45 P CA 1.112 64.223 63.100 0.019 0.000 0.820 45 P CB -0.173 31.537 31.700 0.016 0.000 0.778 46 T N -1.745 112.820 114.554 0.018 0.000 2.896 46 T HA -0.048 4.304 4.350 0.003 0.000 0.263 46 T C 1.994 176.705 174.700 0.018 0.000 1.050 46 T CA 1.268 63.377 62.100 0.016 0.000 1.140 46 T CB -0.685 68.191 68.868 0.014 0.000 0.877 46 T HN 0.080 nan 8.240 nan 0.000 0.457 47 S N 1.488 117.203 115.700 0.024 0.000 2.353 47 S HA -0.010 4.462 4.470 0.003 0.000 0.222 47 S C 2.014 176.630 174.600 0.028 0.000 1.035 47 S CA 1.065 59.282 58.200 0.028 0.000 1.025 47 S CB -0.476 62.749 63.200 0.041 0.000 0.902 47 S HN 0.372 nan 8.310 nan 0.000 0.440 48 L N 0.966 122.208 121.223 0.031 0.000 2.093 48 L HA -0.088 4.253 4.340 0.003 0.000 0.208 48 L C 2.623 179.510 176.870 0.029 0.000 1.085 48 L CA 1.248 56.107 54.840 0.033 0.000 0.755 48 L CB -0.524 41.555 42.059 0.034 0.000 0.904 48 L HN 0.249 nan 8.230 nan 0.000 0.435 49 E N 0.232 120.446 120.200 0.023 0.000 2.106 49 E HA -0.151 4.201 4.350 0.003 0.000 0.192 49 E C 2.045 178.655 176.600 0.017 0.000 0.984 49 E CA 1.741 58.153 56.400 0.020 0.000 0.806 49 E CB -0.169 29.541 29.700 0.016 0.000 0.750 49 E HN 0.259 nan 8.360 nan 0.000 0.458 50 T N 0.142 114.703 114.554 0.013 0.000 2.821 50 T HA -0.043 4.309 4.350 0.003 0.000 0.267 50 T C 1.782 176.483 174.700 0.003 0.000 1.046 50 T CA 1.336 63.440 62.100 0.006 0.000 1.139 50 T CB -0.430 68.439 68.868 0.002 0.000 0.871 50 T HN 0.338 nan 8.240 nan 0.000 0.454 51 A N 1.817 124.640 122.820 0.005 0.000 1.902 51 A HA -0.116 4.206 4.320 0.003 0.000 0.217 51 A C 2.248 179.846 177.584 0.023 0.000 1.181 51 A CA 1.554 53.590 52.037 -0.001 0.000 0.623 51 A CB -0.396 18.607 19.000 0.005 0.000 0.818 51 A HN 0.452 nan 8.150 nan 0.000 0.443 52 K N -0.853 119.568 120.400 0.035 0.000 2.057 52 K HA -0.110 4.212 4.320 0.003 0.000 0.206 52 K C 2.384 179.005 176.600 0.035 0.000 1.050 52 K CA 1.383 57.697 56.287 0.046 0.000 0.935 52 K CB -0.159 32.367 32.500 0.043 0.000 0.715 52 K HN 0.453 nan 8.250 nan 0.000 0.439 53 R N 0.617 121.130 120.500 0.022 0.000 2.066 53 R HA -0.112 4.229 4.340 0.003 0.000 0.232 53 R C 2.366 178.670 176.300 0.008 0.000 1.131 53 R CA 1.720 57.828 56.100 0.013 0.000 0.955 53 R CB -0.538 29.767 30.300 0.007 0.000 0.851 53 R HN 0.305 nan 8.270 nan 0.000 0.432 54 G N 0.576 109.379 108.800 0.006 0.000 2.442 54 G HA2 -0.275 3.687 3.960 0.003 0.000 0.219 54 G HA3 -0.275 3.687 3.960 0.003 0.000 0.219 54 G C 1.427 176.339 174.900 0.020 0.000 1.141 54 G CA 0.625 45.727 45.100 0.004 0.000 0.763 54 G HN 0.323 nan 8.290 nan 0.000 0.554 55 R N -0.200 120.325 120.500 0.040 0.000 2.073 55 R HA 0.024 4.366 4.340 0.003 0.000 0.234 55 R C 2.850 179.161 176.300 0.019 0.000 1.134 55 R CA 1.128 57.269 56.100 0.069 0.000 0.952 55 R CB -0.287 30.078 30.300 0.108 0.000 0.850 55 R HN 0.264 nan 8.270 nan 0.000 0.433 56 R N 0.680 121.187 120.500 0.011 0.000 2.073 56 R HA -0.143 4.198 4.340 0.003 0.000 0.234 56 R C 2.206 178.486 176.300 -0.033 0.000 1.134 56 R CA 1.570 57.664 56.100 -0.010 0.000 0.952 56 R CB -0.188 30.115 30.300 0.005 0.000 0.850 56 R HN 0.385 nan 8.270 nan 0.000 0.433 57 E N 0.374 120.559 120.200 -0.025 0.000 2.051 57 E HA -0.172 4.180 4.350 0.003 0.000 0.192 57 E C 2.082 178.646 176.600 -0.061 0.000 0.991 57 E CA 1.124 57.502 56.400 -0.038 0.000 0.799 57 E CB -0.136 29.546 29.700 -0.030 0.000 0.748 57 E HN 0.338 nan 8.360 nan 0.000 0.449 58 A N 1.477 124.264 122.820 -0.054 0.000 1.883 58 A HA -0.223 4.098 4.320 0.003 0.000 0.217 58 A C 2.216 179.728 177.584 -0.120 0.000 1.186 58 A CA 1.325 53.316 52.037 -0.077 0.000 0.624 58 A CB -0.787 18.215 19.000 0.002 0.000 0.822 58 A HN 0.161 nan 8.150 nan 0.000 0.444 59 I N -0.004 120.479 120.570 -0.144 0.000 2.113 59 I HA -0.331 3.840 4.170 0.003 0.000 0.242 59 I C 1.974 177.989 176.117 -0.170 0.000 1.064 59 I CA 1.909 63.042 61.300 -0.277 0.000 1.320 59 I CB -0.496 37.286 38.000 -0.365 0.000 1.028 59 I HN 0.302 nan 8.210 nan 0.000 0.406 60 D N 0.557 120.892 120.400 -0.108 0.000 2.144 60 D HA -0.137 4.505 4.640 0.003 0.000 0.199 60 D C 2.196 178.453 176.300 -0.071 0.000 0.984 60 D CA 1.314 55.273 54.000 -0.068 0.000 0.834 60 D CB -0.140 40.633 40.800 -0.046 0.000 0.955 60 D HN 0.388 nan 8.370 nan 0.000 0.465 61 I N 1.057 121.570 120.570 -0.095 0.000 2.233 61 I HA -0.153 4.018 4.170 0.003 0.000 0.243 61 I C 2.456 178.498 176.117 -0.126 0.000 1.093 61 I CA 0.597 61.834 61.300 -0.105 0.000 1.380 61 I CB -0.217 37.709 38.000 -0.123 0.000 1.067 61 I HN -0.002 nan 8.210 nan 0.000 0.413 62 I N -0.827 119.639 120.570 -0.174 0.000 2.614 62 I HA -0.153 4.018 4.170 0.003 0.000 0.258 62 I C 1.988 178.062 176.117 -0.071 0.000 1.189 62 I CA 1.660 62.844 61.300 -0.194 0.000 1.462 62 I CB -0.678 37.121 38.000 -0.335 0.000 1.092 62 I HN 0.220 nan 8.210 nan 0.000 0.442 63 T N -2.582 111.947 114.554 -0.041 0.000 3.105 63 T HA 0.475 4.826 4.350 0.003 0.000 0.253 63 T C 1.444 176.147 174.700 0.004 0.000 1.047 63 T CA 0.221 62.329 62.100 0.013 0.000 0.944 63 T CB 0.313 69.210 68.868 0.048 0.000 1.016 63 T HN 0.686 nan 8.240 nan 0.000 0.544 64 G N 2.100 110.889 108.800 -0.018 0.000 2.143 64 G HA2 -0.303 3.659 3.960 0.003 0.000 0.248 64 G HA3 -0.303 3.659 3.960 0.003 0.000 0.248 64 G C 0.710 175.604 174.900 -0.010 0.000 0.991 64 G CA 0.448 45.540 45.100 -0.014 0.000 0.689 64 G HN 0.572 nan 8.290 nan 0.000 0.522 65 K N -0.567 119.826 120.400 -0.013 0.000 2.366 65 K HA 0.098 4.420 4.320 0.003 0.000 0.198 65 K C 0.444 177.035 176.600 -0.015 0.000 1.044 65 K CA 0.877 57.158 56.287 -0.009 0.000 0.973 65 K CB 0.212 32.708 32.500 -0.007 0.000 0.767 65 K HN 0.390 nan 8.250 nan 0.000 0.475 66 D N 0.179 120.565 120.400 -0.024 0.000 2.879 66 D HA 0.030 4.671 4.640 0.003 0.000 0.236 66 D C -0.837 175.445 176.300 -0.030 0.000 1.171 66 D CA -0.694 53.290 54.000 -0.027 0.000 0.868 66 D CB 1.582 42.361 40.800 -0.034 0.000 1.598 66 D HN -0.029 nan 8.370 nan 0.000 0.497 67 D N 1.250 121.635 120.400 -0.024 0.000 2.340 67 D HA 0.075 4.716 4.640 0.003 0.000 0.217 67 D C 0.323 176.607 176.300 -0.026 0.000 1.081 67 D CA -0.120 53.867 54.000 -0.023 0.000 0.842 67 D CB 0.082 40.873 40.800 -0.015 0.000 0.934 67 D HN 0.102 nan 8.370 nan 0.000 0.511 68 R N -0.080 120.401 120.500 -0.032 0.000 2.649 68 R HA 0.512 4.853 4.340 0.003 0.000 0.270 68 R C -0.403 175.867 176.300 -0.050 0.000 1.105 68 R CA -0.690 55.388 56.100 -0.036 0.000 1.193 68 R CB 1.161 31.438 30.300 -0.037 0.000 1.120 68 R HN -0.072 nan 8.270 nan 0.000 0.561 69 V N 2.590 122.474 119.914 -0.051 0.000 2.435 69 V HA 0.151 4.273 4.120 0.003 0.000 0.290 69 V C -0.359 175.682 176.094 -0.088 0.000 1.030 69 V CA -0.781 61.480 62.300 -0.067 0.000 0.881 69 V CB 1.525 33.319 31.823 -0.048 0.000 0.983 69 V HN 0.421 nan 8.190 nan 0.000 0.445 70 L N 7.024 128.172 121.223 -0.125 0.000 2.360 70 L HA 0.436 4.778 4.340 0.003 0.000 0.276 70 L C -0.297 176.475 176.870 -0.163 0.000 1.121 70 L CA 0.641 55.389 54.840 -0.153 0.000 0.845 70 L CB 1.101 43.031 42.059 -0.215 0.000 1.143 70 L HN 0.447 nan 8.230 nan 0.000 0.452 71 V N 6.980 126.806 119.914 -0.146 0.000 2.378 71 V HA 0.376 4.498 4.120 0.003 0.000 0.288 71 V C -0.128 175.875 176.094 -0.153 0.000 1.016 71 V CA -0.652 61.558 62.300 -0.151 0.000 0.840 71 V CB 1.406 33.166 31.823 -0.105 0.000 0.994 71 V HN 0.484 nan 8.190 nan 0.000 0.431 72 I N 5.948 126.401 120.570 -0.195 0.000 2.291 72 I HA 0.454 4.626 4.170 0.003 0.000 0.290 72 I C -0.115 175.953 176.117 -0.082 0.000 1.050 72 I CA -0.256 60.953 61.300 -0.152 0.000 1.245 72 I CB 1.034 38.895 38.000 -0.231 0.000 1.405 72 I HN 0.355 nan 8.210 nan 0.000 0.478 73 V N 6.004 125.911 119.914 -0.011 0.000 2.686 73 V HA 0.992 5.114 4.120 0.003 0.000 0.306 73 V C -0.121 176.035 176.094 0.103 0.000 1.065 73 V CA 0.293 62.609 62.300 0.026 0.000 0.894 73 V CB 1.608 33.459 31.823 0.047 0.000 1.004 73 V HN 1.033 nan 8.190 nan 0.000 0.424 74 G N 6.085 114.896 108.800 0.018 0.000 2.333 74 G HA2 0.326 4.287 3.960 0.003 0.000 0.288 74 G HA3 0.326 4.287 3.960 0.003 0.000 0.288 74 G C -3.524 171.219 174.900 -0.261 0.000 1.286 74 G CA -0.523 44.486 45.100 -0.152 0.000 0.865 74 G HN 0.627 nan 8.290 nan 0.000 0.506 75 P HA 0.196 nan 4.420 nan 0.000 0.269 75 P C 1.310 178.515 177.300 -0.158 0.000 1.217 75 P CA -0.008 62.939 63.100 -0.255 0.000 0.783 75 P CB 0.882 32.438 31.700 -0.241 0.000 0.898 76 C N 1.548 120.780 119.300 -0.115 0.000 2.385 76 C HA -0.099 4.363 4.460 0.003 0.000 0.275 76 C C 0.990 175.988 174.990 0.014 0.000 1.207 76 C CA 2.028 61.007 59.018 -0.066 0.000 1.760 76 C CB -1.435 26.298 27.740 -0.012 0.000 2.051 76 C HN 0.779 nan 8.230 nan 0.000 0.467 77 S N -0.930 114.832 115.700 0.102 0.000 2.547 77 S HA 0.613 5.085 4.470 0.003 0.000 0.270 77 S C -1.285 173.458 174.600 0.238 0.000 1.150 77 S CA -0.782 57.565 58.200 0.244 0.000 0.850 77 S CB 0.938 64.358 63.200 0.367 0.000 1.118 77 S HN 0.117 nan 8.310 nan 0.000 0.461 78 I N 3.349 124.078 120.570 0.265 0.000 2.306 78 I HA 0.308 4.480 4.170 0.003 0.000 0.288 78 I C 0.968 177.231 176.117 0.243 0.000 1.036 78 I CA -0.503 60.885 61.300 0.147 0.000 1.221 78 I CB 0.091 38.167 38.000 0.127 0.000 1.385 78 I HN 1.096 nan 8.210 nan 0.000 0.472 79 H N 2.101 121.151 119.070 -0.033 0.000 2.622 79 H HA 0.328 4.885 4.556 0.002 0.000 0.269 79 H C -0.242 174.980 175.328 -0.176 0.000 0.977 79 H CA -0.290 55.592 56.048 -0.276 0.000 1.179 79 H CB 0.584 29.810 29.762 -0.894 0.000 1.458 79 H HN 0.372 nan 8.280 nan 0.000 0.531 80 D N 0.459 120.568 120.400 -0.485 0.000 2.479 80 D HA 0.073 4.714 4.640 0.003 0.000 0.246 80 D C 0.308 176.487 176.300 -0.201 0.000 1.336 80 D CA -0.582 53.194 54.000 -0.373 0.000 0.967 80 D CB 1.260 41.691 40.800 -0.615 0.000 1.275 80 D HN 0.112 nan 8.370 nan 0.000 0.577 81 L N 3.119 124.293 121.223 -0.081 0.000 2.141 81 L HA -0.033 4.309 4.340 0.003 0.000 0.209 81 L C 1.930 178.791 176.870 -0.014 0.000 1.094 81 L CA 1.498 56.323 54.840 -0.026 0.000 0.763 81 L CB -0.186 41.876 42.059 0.005 0.000 0.908 81 L HN 0.416 nan 8.230 nan 0.000 0.437 82 E N -0.767 119.430 120.200 -0.005 0.000 2.076 82 E HA -0.029 4.323 4.350 0.003 0.000 0.190 82 E C 2.330 178.970 176.600 0.067 0.000 0.979 82 E CA 1.121 57.547 56.400 0.043 0.000 0.807 82 E CB -0.472 29.271 29.700 0.071 0.000 0.761 82 E HN 0.382 nan 8.360 nan 0.000 0.454 83 A N 0.870 123.697 122.820 0.013 0.000 1.969 83 A HA -0.034 4.288 4.320 0.003 0.000 0.218 83 A C 2.288 179.807 177.584 -0.109 0.000 1.169 83 A CA 1.693 53.641 52.037 -0.149 0.000 0.635 83 A CB -0.635 18.009 19.000 -0.593 0.000 0.810 83 A HN 0.262 nan 8.150 nan 0.000 0.445 84 A N -1.175 121.594 122.820 -0.085 0.000 1.929 84 A HA -0.085 4.236 4.320 0.003 0.000 0.216 84 A C 2.111 179.726 177.584 0.050 0.000 1.176 84 A CA 1.831 53.857 52.037 -0.018 0.000 0.628 84 A CB -0.373 18.614 19.000 -0.021 0.000 0.816 84 A HN 0.479 nan 8.150 nan 0.000 0.444 85 Q N 0.141 119.958 119.800 0.028 0.000 2.119 85 Q HA -0.153 4.189 4.340 0.003 0.000 0.201 85 Q C 1.907 177.909 176.000 0.003 0.000 0.972 85 Q CA 2.128 57.946 55.803 0.026 0.000 0.847 85 Q CB -0.291 28.460 28.738 0.022 0.000 0.903 85 Q HN 0.776 nan 8.270 nan 0.000 0.433 86 E N -1.426 118.779 120.200 0.009 0.000 2.047 86 E HA -0.228 4.124 4.350 0.003 0.000 0.191 86 E C 1.779 178.301 176.600 -0.129 0.000 0.987 86 E CA 0.970 57.349 56.400 -0.034 0.000 0.799 86 E CB -0.364 29.359 29.700 0.037 0.000 0.752 86 E HN 0.511 nan 8.360 nan 0.000 0.449 87 Y N 0.812 120.997 120.300 -0.191 0.000 2.102 87 Y HA -0.331 4.220 4.550 0.002 0.000 0.280 87 Y C 2.070 177.823 175.900 -0.246 0.000 1.178 87 Y CA 2.253 60.199 58.100 -0.257 0.000 1.146 87 Y CB -0.484 37.882 38.460 -0.157 0.000 0.968 87 Y HN 0.176 nan 8.280 nan 0.000 0.504 88 A N -0.346 122.454 122.820 -0.033 0.000 1.930 88 A HA -0.120 4.201 4.320 0.003 0.000 0.217 88 A C 2.117 179.614 177.584 -0.146 0.000 1.175 88 A CA 1.463 53.477 52.037 -0.039 0.000 0.627 88 A CB -0.876 18.150 19.000 0.043 0.000 0.815 88 A HN 0.467 nan 8.150 nan 0.000 0.443 89 L N 0.067 121.193 121.223 -0.162 0.000 2.046 89 L HA -0.135 4.207 4.340 0.003 0.000 0.208 89 L C 2.621 179.355 176.870 -0.226 0.000 1.077 89 L CA 1.823 56.572 54.840 -0.152 0.000 0.747 89 L CB -1.252 40.736 42.059 -0.119 0.000 0.896 89 L HN 0.457 nan 8.230 nan 0.000 0.432 90 R N -0.980 119.265 120.500 -0.425 0.000 2.066 90 R HA -0.171 4.170 4.340 0.003 0.000 0.232 90 R C 2.094 178.188 176.300 -0.343 0.000 1.131 90 R CA 0.935 56.700 56.100 -0.557 0.000 0.955 90 R CB -0.642 28.843 30.300 -1.360 0.000 0.851 90 R HN 0.171 nan 8.270 nan 0.000 0.432 91 L N 1.793 122.761 121.223 -0.426 0.000 2.083 91 L HA -0.158 4.184 4.340 0.003 0.000 0.209 91 L C 2.228 179.107 176.870 0.015 0.000 1.083 91 L CA 1.816 56.632 54.840 -0.039 0.000 0.752 91 L CB -0.368 41.633 42.059 -0.096 0.000 0.899 91 L HN -0.064 nan 8.230 nan 0.000 0.433 92 K N 0.397 120.770 120.400 -0.045 0.000 2.097 92 K HA -0.109 4.213 4.320 0.003 0.000 0.205 92 K C 2.176 178.776 176.600 -0.000 0.000 1.050 92 K CA 2.174 58.452 56.287 -0.015 0.000 0.938 92 K CB -0.369 32.115 32.500 -0.027 0.000 0.718 92 K HN 0.289 nan 8.250 nan 0.000 0.442 93 K N 0.752 121.147 120.400 -0.007 0.000 2.057 93 K HA 0.009 4.330 4.320 0.003 0.000 0.206 93 K C 2.113 178.745 176.600 0.053 0.000 1.050 93 K CA 1.471 57.767 56.287 0.015 0.000 0.935 93 K CB -1.133 31.369 32.500 0.004 0.000 0.715 93 K HN 0.236 nan 8.250 nan 0.000 0.439 94 L N 1.031 122.320 121.223 0.109 0.000 2.131 94 L HA -0.084 4.257 4.340 0.003 0.000 0.210 94 L C 2.678 179.581 176.870 0.055 0.000 1.092 94 L CA 2.513 57.420 54.840 0.110 0.000 0.759 94 L CB -0.456 41.715 42.059 0.188 0.000 0.903 94 L HN 0.493 nan 8.230 nan 0.000 0.435 95 S N -1.288 114.442 115.700 0.050 0.000 2.371 95 S HA -0.169 4.302 4.470 0.003 0.000 0.224 95 S C 1.783 176.391 174.600 0.012 0.000 1.029 95 S CA 1.046 59.261 58.200 0.025 0.000 0.978 95 S CB -0.501 62.714 63.200 0.024 0.000 0.833 95 S HN 0.525 nan 8.310 nan 0.000 0.466 96 D N 1.286 121.694 120.400 0.013 0.000 2.172 96 D HA -0.169 4.473 4.640 0.003 0.000 0.196 96 D C 1.888 178.192 176.300 0.006 0.000 0.999 96 D CA 1.622 55.627 54.000 0.007 0.000 0.856 96 D CB -0.344 40.460 40.800 0.007 0.000 0.934 96 D HN 0.786 nan 8.370 nan 0.000 0.453 97 E N -0.278 119.928 120.200 0.011 0.000 2.190 97 E HA -0.012 4.340 4.350 0.003 0.000 0.191 97 E C 1.672 178.273 176.600 0.001 0.000 0.978 97 E CA 0.116 56.521 56.400 0.007 0.000 0.839 97 E CB 0.173 29.881 29.700 0.013 0.000 0.787 97 E HN 0.222 nan 8.360 nan 0.000 0.473 98 L N 1.617 122.840 121.223 0.000 0.000 2.628 98 L HA 0.136 4.478 4.340 0.003 0.000 0.229 98 L C 2.096 178.961 176.870 -0.009 0.000 1.137 98 L CA -0.006 54.830 54.840 -0.007 0.000 0.909 98 L CB -0.019 42.033 42.059 -0.012 0.000 1.137 98 L HN 0.083 nan 8.230 nan 0.000 0.470 99 K N 0.452 120.848 120.400 -0.007 0.000 2.360 99 K HA -0.069 4.253 4.320 0.003 0.000 0.201 99 K C 1.726 178.319 176.600 -0.012 0.000 1.046 99 K CA 1.291 57.572 56.287 -0.009 0.000 0.945 99 K CB -0.252 32.244 32.500 -0.007 0.000 0.750 99 K HN 0.214 nan 8.250 nan 0.000 0.464 100 G N 1.179 109.973 108.800 -0.010 0.000 2.484 100 G HA2 -0.163 3.799 3.960 0.003 0.000 0.218 100 G HA3 -0.163 3.799 3.960 0.003 0.000 0.218 100 G C 0.831 175.723 174.900 -0.014 0.000 1.130 100 G CA 0.743 45.836 45.100 -0.011 0.000 0.784 100 G HN 0.382 nan 8.290 nan 0.000 0.543 101 D N -0.865 119.526 120.400 -0.016 0.000 2.469 101 D HA 0.200 4.842 4.640 0.003 0.000 0.240 101 D C 0.626 176.911 176.300 -0.024 0.000 1.087 101 D CA 0.132 54.121 54.000 -0.018 0.000 0.876 101 D CB 1.003 41.794 40.800 -0.016 0.000 1.160 101 D HN 0.197 nan 8.370 nan 0.000 0.497 102 L N 0.531 121.739 121.223 -0.026 0.000 2.408 102 L HA 0.380 4.722 4.340 0.003 0.000 0.268 102 L C -0.394 176.454 176.870 -0.035 0.000 0.986 102 L CA -0.641 54.178 54.840 -0.034 0.000 0.820 102 L CB 2.692 44.732 42.059 -0.032 0.000 1.303 102 L HN -0.237 nan 8.230 nan 0.000 0.411 103 S N 3.296 118.967 115.700 -0.048 0.000 2.429 103 S HA 0.677 5.148 4.470 0.003 0.000 0.302 103 S C -0.595 173.974 174.600 -0.052 0.000 1.115 103 S CA -0.391 57.781 58.200 -0.046 0.000 1.095 103 S CB 0.334 63.501 63.200 -0.056 0.000 0.987 103 S HN 0.421 nan 8.310 nan 0.000 0.474 104 I N 5.654 126.203 120.570 -0.034 0.000 2.441 104 I HA 0.525 4.697 4.170 0.003 0.000 0.295 104 I C -0.588 175.517 176.117 -0.020 0.000 0.994 104 I CA -0.635 60.649 61.300 -0.026 0.000 1.144 104 I CB 1.699 39.698 38.000 -0.001 0.000 1.314 104 I HN 0.528 nan 8.210 nan 0.000 0.445 105 I N 6.284 126.839 120.570 -0.025 0.000 2.499 105 I HA 0.351 4.522 4.170 0.003 0.000 0.288 105 I C -0.345 175.785 176.117 0.022 0.000 1.048 105 I CA -0.612 60.681 61.300 -0.013 0.000 1.062 105 I CB 2.116 40.095 38.000 -0.036 0.000 1.238 105 I HN 0.554 nan 8.210 nan 0.000 0.426 106 M N 5.831 125.460 119.600 0.048 0.000 2.200 106 M HA 0.290 4.771 4.480 0.003 0.000 0.355 106 M C 0.093 176.451 176.300 0.096 0.000 1.283 106 M CA -0.138 55.220 55.300 0.097 0.000 1.124 106 M CB 0.448 33.122 32.600 0.122 0.000 1.625 106 M HN 0.473 nan 8.290 nan 0.000 0.463 107 R N 3.888 124.458 120.500 0.117 0.000 2.473 107 R HA 0.147 4.488 4.340 0.003 0.000 0.315 107 R C -0.376 176.038 176.300 0.189 0.000 0.972 107 R CA 0.186 56.405 56.100 0.198 0.000 1.047 107 R CB 0.032 30.331 30.300 -0.002 0.000 0.932 107 R HN 0.728 nan 8.270 nan 0.000 0.411 108 A N 4.934 127.921 122.820 0.277 0.000 3.248 108 A HA 0.258 4.580 4.320 0.003 0.000 0.315 108 A C -1.182 176.624 177.584 0.370 0.000 0.974 108 A CA -0.567 51.598 52.037 0.213 0.000 0.939 108 A CB 0.274 19.253 19.000 -0.035 0.000 1.061 108 A HN 0.546 nan 8.150 nan 0.000 0.481 109 Y N -0.155 120.220 120.300 0.124 0.000 2.335 109 Y HA 0.457 5.009 4.550 0.003 0.000 0.323 109 Y C 0.973 176.958 175.900 0.141 0.000 1.224 109 Y CA -0.933 57.245 58.100 0.129 0.000 1.241 109 Y CB 1.168 39.682 38.460 0.090 0.000 1.235 109 Y HN 0.293 nan 8.280 nan 0.000 0.492 110 L N 0.477 121.837 121.223 0.229 0.000 2.609 110 L HA 0.281 4.622 4.340 0.003 0.000 0.230 110 L C 0.191 177.044 176.870 -0.028 0.000 1.064 110 L CA 0.607 55.512 54.840 0.108 0.000 0.873 110 L CB -0.205 41.866 42.059 0.019 0.000 1.139 110 L HN 0.652 nan 8.230 nan 0.000 0.490 111 E N -0.944 119.250 120.200 -0.010 0.000 2.433 111 E HA 0.376 4.728 4.350 0.003 0.000 0.273 111 E C -0.834 175.780 176.600 0.023 0.000 0.950 111 E CA -0.904 55.424 56.400 -0.120 0.000 0.796 111 E CB 2.545 32.160 29.700 -0.142 0.000 1.330 111 E HN -0.265 nan 8.360 nan 0.000 0.455 112 K N 1.963 122.355 120.400 -0.013 0.000 2.324 112 K HA 0.334 4.656 4.320 0.003 0.000 0.253 112 K C -2.568 174.032 176.600 0.000 0.000 0.932 112 K CA -2.274 54.036 56.287 0.038 0.000 0.799 112 K CB 1.415 33.968 32.500 0.088 0.000 1.154 112 K HN 0.255 nan 8.250 nan 0.000 0.425 113 P HA -0.127 nan 4.420 nan 0.000 0.245 113 P C -0.349 176.953 177.300 0.003 0.000 1.123 113 P CA 0.652 63.750 63.100 -0.004 0.000 0.853 113 P CB -0.030 31.668 31.700 -0.002 0.000 0.786 117 V N 0.850 120.776 119.914 0.020 0.000 3.336 117 V HA 0.986 5.108 4.120 0.003 0.000 0.314 117 V C 1.243 177.353 176.094 0.027 0.000 1.088 117 V CA -0.060 62.253 62.300 0.022 0.000 1.033 117 V CB 0.465 32.300 31.823 0.021 0.000 1.181 117 V HN 1.296 nan 8.190 nan 0.000 0.449 118 G N -1.627 107.194 108.800 0.036 0.000 2.570 118 G HA2 -0.048 3.914 3.960 0.003 0.000 0.686 118 G HA3 -0.048 3.914 3.960 0.003 0.000 0.686 118 G C -1.043 173.916 174.900 0.098 0.000 1.257 118 G CA -0.394 44.746 45.100 0.066 0.000 0.846 118 G HN 1.817 nan 8.290 nan 0.000 0.627 119 W N 1.722 122.976 121.300 -0.076 0.000 2.480 119 W HA 0.342 5.004 4.660 0.004 0.000 0.337 119 W C 1.284 177.754 176.519 -0.081 0.000 1.201 119 W CA 0.509 57.797 57.345 -0.095 0.000 1.309 119 W CB 0.421 29.821 29.460 -0.100 0.000 1.168 119 W HN 0.568 nan 8.180 nan 0.000 0.566 120 K N 4.998 125.071 120.400 -0.546 0.000 2.404 120 K HA 0.328 4.650 4.320 0.003 0.000 0.194 120 K C 0.805 176.870 176.600 -0.891 0.000 1.023 120 K CA 0.607 56.551 56.287 -0.571 0.000 1.094 120 K CB -0.232 32.026 32.500 -0.404 0.000 0.841 120 K HN 0.771 nan 8.250 nan 0.000 0.523 121 G N 0.859 108.493 108.800 -1.943 0.000 2.661 121 G HA2 -0.228 3.733 3.960 0.003 0.000 0.685 121 G HA3 -0.228 3.733 3.960 0.003 0.000 0.685 121 G C -0.084 174.233 174.900 -0.972 0.000 1.298 121 G CA -0.705 43.288 45.100 -1.845 0.000 0.855 121 G HN 0.057 nan 8.290 nan 0.000 0.560 122 L N 0.285 121.297 121.223 -0.351 0.000 2.217 122 L HA 0.268 4.609 4.340 0.003 0.000 0.211 122 L C 2.665 179.527 176.870 -0.013 0.000 1.107 122 L CA 2.107 57.020 54.840 0.121 0.000 0.783 122 L CB -0.476 41.691 42.059 0.180 0.000 0.919 122 L HN 0.627 nan 8.230 nan 0.000 0.442 123 I N -1.043 119.455 120.570 -0.120 0.000 2.277 123 I HA -0.188 3.984 4.170 0.003 0.000 0.243 123 I C 2.022 178.092 176.117 -0.078 0.000 1.094 123 I CA 0.676 61.910 61.300 -0.109 0.000 1.393 123 I CB -0.381 37.539 38.000 -0.134 0.000 1.078 123 I HN 0.257 nan 8.210 nan 0.000 0.417 124 N N 0.317 118.948 118.700 -0.115 0.000 2.106 124 N HA -0.147 4.595 4.740 0.003 0.000 0.188 124 N C 0.649 176.097 175.510 -0.104 0.000 1.029 124 N CA 1.374 54.394 53.050 -0.050 0.000 0.848 124 N CB -0.122 38.296 38.487 -0.114 0.000 1.007 124 N HN 0.196 nan 8.380 nan 0.000 0.423 125 D N -0.418 119.895 120.400 -0.144 0.000 2.613 125 D HA 0.198 4.839 4.640 0.003 0.000 0.312 125 D C -2.018 174.407 176.300 0.210 0.000 1.202 125 D CA -1.843 52.138 54.000 -0.033 0.000 0.825 125 D CB 0.839 41.599 40.800 -0.068 0.000 1.113 125 D HN 0.036 nan 8.370 nan 0.000 0.502 126 P HA -0.040 nan 4.420 nan 0.000 0.222 126 P C 0.360 177.741 177.300 0.135 0.000 1.147 126 P CA 0.723 63.923 63.100 0.166 0.000 0.790 126 P CB 0.509 32.256 31.700 0.079 0.000 0.780 127 D N -0.378 120.078 120.400 0.094 0.000 2.328 127 D HA 0.043 4.684 4.640 0.003 0.000 0.226 127 D C 0.523 176.841 176.300 0.030 0.000 1.066 127 D CA -0.018 54.011 54.000 0.049 0.000 0.861 127 D CB -0.235 40.584 40.800 0.031 0.000 0.912 127 D HN -0.102 nan 8.370 nan 0.000 0.521 128 V N 2.135 122.092 119.914 0.073 0.000 5.359 128 V HA -0.299 3.823 4.120 0.003 0.000 0.278 128 V C 0.538 176.604 176.094 -0.047 0.000 0.622 128 V CA 1.198 63.465 62.300 -0.056 0.000 0.649 128 V CB -2.148 29.502 31.823 -0.288 0.000 0.408 128 V HN 0.484 nan 8.190 nan 0.000 0.918 129 N N -0.888 117.815 118.700 0.005 0.000 2.390 129 N HA 0.148 4.890 4.740 0.003 0.000 0.259 129 N C 0.212 175.714 175.510 -0.012 0.000 1.395 129 N CA 0.062 53.105 53.050 -0.010 0.000 0.852 129 N CB -0.043 38.440 38.487 -0.007 0.000 1.371 129 N HN 0.483 nan 8.380 nan 0.000 0.491 130 N N -0.113 118.574 118.700 -0.020 0.000 2.725 130 N HA -0.192 4.549 4.740 0.003 0.000 0.249 130 N C -0.879 174.566 175.510 -0.109 0.000 1.103 130 N CA 1.481 54.486 53.050 -0.076 0.000 0.707 130 N CB -1.383 37.086 38.487 -0.029 0.000 1.043 130 N HN 0.767 nan 8.380 nan 0.000 0.553 131 T N -3.761 110.724 114.554 -0.114 0.000 2.938 131 T HA 0.734 5.086 4.350 0.003 0.000 0.285 131 T C -0.169 174.431 174.700 -0.166 0.000 1.028 131 T CA -0.708 61.366 62.100 -0.044 0.000 1.005 131 T CB 1.181 70.069 68.868 0.033 0.000 1.157 131 T HN 0.053 nan 8.240 nan 0.000 0.550 132 F N 1.372 121.330 119.950 0.012 0.000 2.477 132 F HA 0.563 5.092 4.527 0.003 0.000 0.335 132 F C 0.389 176.187 175.800 -0.003 0.000 1.130 132 F CA -0.869 57.130 58.000 -0.002 0.000 0.948 132 F CB 1.825 40.815 39.000 -0.017 0.000 1.154 132 F HN 0.569 nan 8.300 nan 0.000 0.439 133 N N 4.175 122.973 118.700 0.162 0.000 2.707 133 N HA 0.211 4.952 4.740 0.003 0.000 0.249 133 N C 0.405 175.950 175.510 0.058 0.000 1.299 133 N CA -0.108 52.999 53.050 0.094 0.000 0.769 133 N CB 0.482 39.005 38.487 0.060 0.000 1.236 133 N HN 0.430 nan 8.380 nan 0.000 0.524 134 I N 1.522 122.127 120.570 0.057 0.000 2.163 134 I HA -0.213 3.959 4.170 0.003 0.000 0.243 134 I C 2.136 178.222 176.117 -0.051 0.000 1.085 134 I CA 0.969 62.269 61.300 0.000 0.000 1.347 134 I CB -0.271 37.725 38.000 -0.006 0.000 1.044 134 I HN 0.482 nan 8.210 nan 0.000 0.408 135 N N 0.527 119.207 118.700 -0.033 0.000 2.061 135 N HA -0.262 4.480 4.740 0.003 0.000 0.193 135 N C 1.971 177.456 175.510 -0.041 0.000 1.030 135 N CA 1.476 54.501 53.050 -0.042 0.000 0.856 135 N CB -0.309 38.174 38.487 -0.007 0.000 1.023 135 N HN 0.435 nan 8.380 nan 0.000 0.424 136 K N 0.576 120.967 120.400 -0.016 0.000 2.057 136 K HA -0.075 4.246 4.320 0.003 0.000 0.206 136 K C 2.070 178.655 176.600 -0.026 0.000 1.050 136 K CA 1.362 57.643 56.287 -0.010 0.000 0.935 136 K CB -0.368 32.138 32.500 0.009 0.000 0.715 136 K HN 0.124 nan 8.250 nan 0.000 0.439 137 G N 1.643 110.425 108.800 -0.031 0.000 2.491 137 G HA2 -0.265 3.697 3.960 0.003 0.000 0.218 137 G HA3 -0.265 3.697 3.960 0.003 0.000 0.218 137 G C 1.470 176.304 174.900 -0.111 0.000 1.180 137 G CA 1.080 46.149 45.100 -0.051 0.000 0.774 137 G HN 0.252 nan 8.290 nan 0.000 0.562 138 L N -0.106 121.017 121.223 -0.166 0.000 2.131 138 L HA -0.104 4.238 4.340 0.003 0.000 0.210 138 L C 3.105 179.875 176.870 -0.166 0.000 1.092 138 L CA 1.061 55.754 54.840 -0.244 0.000 0.759 138 L CB -0.375 41.433 42.059 -0.419 0.000 0.903 138 L HN 0.282 nan 8.230 nan 0.000 0.435 139 Q N -0.598 119.142 119.800 -0.100 0.000 2.046 139 Q HA -0.163 4.178 4.340 0.003 0.000 0.200 139 Q C 2.463 178.427 176.000 -0.061 0.000 0.975 139 Q CA 1.863 57.632 55.803 -0.057 0.000 0.836 139 Q CB -0.072 28.651 28.738 -0.025 0.000 0.896 139 Q HN 0.465 nan 8.270 nan 0.000 0.428 140 S N 0.930 116.597 115.700 -0.057 0.000 2.368 140 S HA -0.180 4.292 4.470 0.003 0.000 0.225 140 S C 2.071 176.619 174.600 -0.087 0.000 1.030 140 S CA 1.001 59.177 58.200 -0.040 0.000 0.999 140 S CB -0.364 62.832 63.200 -0.005 0.000 0.844 140 S HN 0.491 nan 8.310 nan 0.000 0.459 141 A N 2.055 124.774 122.820 -0.169 0.000 1.865 141 A HA -0.160 4.161 4.320 0.003 0.000 0.217 141 A C 2.131 179.414 177.584 -0.501 0.000 1.191 141 A CA 1.812 53.631 52.037 -0.363 0.000 0.623 141 A CB -0.635 18.096 19.000 -0.447 0.000 0.826 141 A HN 0.436 nan 8.150 nan 0.000 0.444 142 R N -1.002 119.293 120.500 -0.341 0.000 2.115 142 R HA -0.181 4.161 4.340 0.003 0.000 0.230 142 R C 2.368 178.636 176.300 -0.053 0.000 1.111 142 R CA 1.748 57.723 56.100 -0.208 0.000 0.976 142 R CB -0.195 30.057 30.300 -0.080 0.000 0.870 142 R HN 0.587 nan 8.270 nan 0.000 0.445 143 Q N 0.699 120.475 119.800 -0.040 0.000 2.083 143 Q HA -0.137 4.205 4.340 0.003 0.000 0.198 143 Q C 1.959 177.991 176.000 0.054 0.000 0.969 143 Q CA 1.450 57.262 55.803 0.015 0.000 0.838 143 Q CB -0.317 28.425 28.738 0.008 0.000 0.900 143 Q HN 0.388 nan 8.270 nan 0.000 0.436 144 L N -0.473 120.779 121.223 0.049 0.000 2.012 144 L HA -0.131 4.211 4.340 0.003 0.000 0.210 144 L C 1.820 178.862 176.870 0.286 0.000 1.073 144 L CA 1.809 56.730 54.840 0.134 0.000 0.748 144 L CB -0.669 41.469 42.059 0.132 0.000 0.891 144 L HN 0.216 nan 8.230 nan 0.000 0.431 145 F N -0.876 119.085 119.950 0.018 0.000 2.234 145 F HA -0.111 4.417 4.527 0.002 0.000 0.299 145 F C 2.482 178.290 175.800 0.014 0.000 1.087 145 F CA 1.039 59.047 58.000 0.013 0.000 1.340 145 F CB -1.297 37.707 39.000 0.006 0.000 1.031 145 F HN -0.048 nan 8.300 nan 0.000 0.500 146 V N 0.304 120.345 119.914 0.212 0.000 2.307 146 V HA -0.271 3.851 4.120 0.003 0.000 0.245 146 V C 2.208 178.355 176.094 0.089 0.000 1.045 146 V CA 1.786 64.158 62.300 0.119 0.000 1.024 146 V CB -0.618 31.256 31.823 0.085 0.000 0.651 146 V HN 0.239 nan 8.190 nan 0.000 0.449 147 N N 0.316 119.069 118.700 0.088 0.000 2.104 147 N HA -0.132 4.610 4.740 0.003 0.000 0.190 147 N C 1.742 177.287 175.510 0.058 0.000 1.024 147 N CA 1.466 54.554 53.050 0.063 0.000 0.853 147 N CB -0.468 38.055 38.487 0.061 0.000 1.008 147 N HN 0.394 nan 8.380 nan 0.000 0.424 148 L N 0.293 121.563 121.223 0.077 0.000 2.044 148 L HA -0.092 4.249 4.340 0.003 0.000 0.205 148 L C 2.336 179.223 176.870 0.027 0.000 1.075 148 L CA 1.546 56.416 54.840 0.051 0.000 0.747 148 L CB -0.960 41.129 42.059 0.049 0.000 0.903 148 L HN 0.307 nan 8.230 nan 0.000 0.435 149 T N -3.805 110.766 114.554 0.028 0.000 2.985 149 T HA -0.121 4.231 4.350 0.003 0.000 0.266 149 T C 1.588 176.299 174.700 0.018 0.000 1.076 149 T CA 1.099 63.205 62.100 0.010 0.000 1.135 149 T CB -0.507 68.365 68.868 0.007 0.000 0.890 149 T HN 0.165 nan 8.240 nan 0.000 0.480 150 N N 2.233 120.950 118.700 0.028 0.000 2.348 150 N HA -0.064 4.677 4.740 0.003 0.000 0.185 150 N C 1.487 177.006 175.510 0.014 0.000 1.019 150 N CA 1.101 54.165 53.050 0.023 0.000 0.880 150 N CB -0.702 37.801 38.487 0.027 0.000 0.965 150 N HN 0.817 nan 8.380 nan 0.000 0.437 151 I N -4.310 116.266 120.570 0.011 0.000 3.810 151 I HA 0.440 4.611 4.170 0.003 0.000 0.322 151 I C 1.123 177.240 176.117 0.001 0.000 1.288 151 I CA 0.262 61.564 61.300 0.003 0.000 1.143 151 I CB -0.274 37.725 38.000 -0.002 0.000 1.012 151 I HN 0.044 nan 8.210 nan 0.000 0.423 152 G N 1.655 110.457 108.800 0.003 0.000 2.148 152 G HA2 -0.290 3.672 3.960 0.003 0.000 0.254 152 G HA3 -0.290 3.672 3.960 0.003 0.000 0.254 152 G C -0.177 174.722 174.900 -0.001 0.000 0.981 152 G CA 0.295 45.395 45.100 0.001 0.000 0.670 152 G HN 0.420 nan 8.290 nan 0.000 0.528 153 L N 1.884 123.107 121.223 -0.001 0.000 2.260 153 L HA 0.664 5.006 4.340 0.003 0.000 0.289 153 L C -1.949 174.913 176.870 -0.013 0.000 1.057 153 L CA -2.367 52.472 54.840 -0.002 0.000 0.811 153 L CB 0.959 43.022 42.059 0.007 0.000 1.184 153 L HN -0.087 nan 8.230 nan 0.000 0.429 154 P HA 0.373 nan 4.420 nan 0.000 0.277 154 P C -1.032 176.232 177.300 -0.060 0.000 1.240 154 P CA -0.297 62.778 63.100 -0.041 0.000 0.798 154 P CB 0.855 32.539 31.700 -0.027 0.000 0.979 155 I N -1.786 118.707 120.570 -0.128 0.000 2.892 155 I HA 0.929 5.101 4.170 0.003 0.000 0.306 155 I C -0.359 175.647 176.117 -0.185 0.000 1.078 155 I CA -1.038 60.152 61.300 -0.183 0.000 1.032 155 I CB 2.524 40.287 38.000 -0.395 0.000 1.229 155 I HN 0.344 nan 8.210 nan 0.000 0.435 156 G N 1.371 110.125 108.800 -0.077 0.000 2.533 156 G HA2 0.670 4.631 3.960 0.003 0.000 0.304 156 G HA3 0.670 4.631 3.960 0.003 0.000 0.304 156 G C -1.629 173.192 174.900 -0.131 0.000 1.263 156 G CA -0.616 44.497 45.100 0.022 0.000 0.964 156 G HN 0.773 nan 8.290 nan 0.000 0.479 157 S N -0.988 114.481 115.700 -0.385 0.000 2.625 157 S HA 0.496 4.967 4.470 0.003 0.000 0.271 157 S C -1.142 172.945 174.600 -0.855 0.000 1.161 157 S CA -0.648 57.137 58.200 -0.691 0.000 0.820 157 S CB 1.841 64.908 63.200 -0.222 0.000 1.137 157 S HN 0.753 nan 8.310 nan 0.000 0.470 158 E N 1.691 121.297 120.200 -0.989 0.000 2.354 158 E HA 0.272 4.623 4.350 0.003 0.000 0.269 158 E C -0.629 175.811 176.600 -0.268 0.000 1.036 158 E CA -0.330 55.749 56.400 -0.535 0.000 0.876 158 E CB 0.492 29.998 29.700 -0.323 0.000 1.009 158 E HN 0.461 nan 8.360 nan 0.000 0.416 159 M N 5.871 125.357 119.600 -0.190 0.000 2.069 159 M HA 0.104 4.585 4.480 0.003 0.000 0.349 159 M C -0.056 176.247 176.300 0.006 0.000 1.194 159 M CA -0.381 54.874 55.300 -0.075 0.000 1.081 159 M CB 0.924 33.481 32.600 -0.072 0.000 1.500 159 M HN 0.648 nan 8.290 nan 0.000 0.438 160 L N 2.043 123.276 121.223 0.016 0.000 2.249 160 L HA 0.088 4.430 4.340 0.003 0.000 0.207 160 L C 0.588 177.546 176.870 0.147 0.000 1.090 160 L CA 1.438 56.318 54.840 0.067 0.000 0.802 160 L CB -0.670 41.396 42.059 0.011 0.000 0.947 160 L HN 0.739 nan 8.230 nan 0.000 0.453 161 D N -5.172 115.239 120.400 0.018 0.000 2.792 161 D HA 0.084 4.725 4.640 0.003 0.000 0.335 161 D C 0.437 176.669 176.300 -0.113 0.000 1.353 161 D CA 0.182 54.130 54.000 -0.087 0.000 0.839 161 D CB 0.467 41.255 40.800 -0.021 0.000 1.396 161 D HN -0.143 nan 8.370 nan 0.000 0.479 162 T N -2.142 112.345 114.554 -0.112 0.000 3.107 162 T HA 0.249 4.601 4.350 0.003 0.000 0.249 162 T C 1.305 176.051 174.700 0.076 0.000 1.096 162 T CA 0.223 62.292 62.100 -0.052 0.000 1.012 162 T CB -0.444 68.417 68.868 -0.013 0.000 0.977 162 T HN 0.438 nan 8.240 nan 0.000 0.527 163 I N 1.502 122.119 120.570 0.079 0.000 2.899 163 I HA 0.003 4.175 4.170 0.003 0.000 0.257 163 I C 2.844 179.097 176.117 0.227 0.000 1.115 163 I CA 0.758 62.146 61.300 0.147 0.000 1.451 163 I CB -0.177 37.905 38.000 0.137 0.000 1.251 163 I HN 0.312 nan 8.210 nan 0.000 0.456 164 S N 1.920 117.712 115.700 0.154 0.000 2.374 164 S HA -0.104 4.368 4.470 0.003 0.000 0.227 164 S C -0.464 174.265 174.600 0.215 0.000 1.037 164 S CA 1.171 59.462 58.200 0.152 0.000 1.024 164 S CB -2.103 61.093 63.200 -0.006 0.000 0.861 164 S HN 0.193 nan 8.310 nan 0.000 0.456 165 P HA -0.105 nan 4.420 nan 0.000 0.217 165 P C 1.608 179.015 177.300 0.178 0.000 1.148 165 P CA 1.474 64.675 63.100 0.168 0.000 0.828 165 P CB -0.189 31.589 31.700 0.130 0.000 0.783 166 Q N -1.468 118.421 119.800 0.148 0.000 2.297 166 Q HA -0.177 4.165 4.340 0.003 0.000 0.208 166 Q C 1.355 177.331 176.000 -0.041 0.000 0.981 166 Q CA 1.608 57.432 55.803 0.037 0.000 0.876 166 Q CB -0.970 27.746 28.738 -0.037 0.000 0.921 166 Q HN 0.333 nan 8.270 nan 0.000 0.446 167 Y N -1.424 118.888 120.300 0.021 0.000 2.544 167 Y HA 0.110 4.662 4.550 0.003 0.000 0.286 167 Y C 1.092 176.996 175.900 0.006 0.000 1.141 167 Y CA 0.627 58.725 58.100 -0.003 0.000 1.299 167 Y CB 0.546 38.984 38.460 -0.036 0.000 1.030 167 Y HN 0.065 nan 8.280 nan 0.000 0.543 168 L N -2.533 118.808 121.223 0.197 0.000 3.327 168 L HA 0.346 4.688 4.340 0.003 0.000 0.299 168 L C 1.988 179.005 176.870 0.245 0.000 1.201 168 L CA 0.356 55.319 54.840 0.204 0.000 1.059 168 L CB -0.027 42.144 42.059 0.187 0.000 1.488 168 L HN -0.045 nan 8.230 nan 0.000 0.609 169 A N 1.058 124.009 122.820 0.218 0.000 2.067 169 A HA -0.189 4.133 4.320 0.003 0.000 0.219 169 A C 1.871 179.592 177.584 0.228 0.000 1.158 169 A CA 1.732 53.938 52.037 0.281 0.000 0.661 169 A CB -0.366 18.815 19.000 0.303 0.000 0.801 169 A HN 0.564 nan 8.150 nan 0.000 0.452 170 D N 0.290 120.786 120.400 0.159 0.000 2.264 170 D HA -0.118 4.524 4.640 0.003 0.000 0.208 170 D C 1.483 177.843 176.300 0.099 0.000 0.966 170 D CA 0.833 54.905 54.000 0.121 0.000 0.864 170 D CB -0.470 40.383 40.800 0.088 0.000 0.933 170 D HN 0.499 nan 8.370 nan 0.000 0.499 171 L N 0.294 121.581 121.223 0.106 0.000 2.585 171 L HA 0.168 4.510 4.340 0.003 0.000 0.226 171 L C 0.377 177.198 176.870 -0.081 0.000 1.113 171 L CA -0.132 54.744 54.840 0.059 0.000 0.876 171 L CB 0.658 42.821 42.059 0.173 0.000 1.072 171 L HN -0.169 nan 8.230 nan 0.000 0.468 172 V N -0.733 119.080 119.914 -0.168 0.000 2.481 172 V HA 0.178 4.300 4.120 0.003 0.000 0.286 172 V C 0.877 176.682 176.094 -0.480 0.000 1.042 172 V CA 0.046 62.068 62.300 -0.464 0.000 0.928 172 V CB 1.731 33.113 31.823 -0.735 0.000 0.986 172 V HN 0.088 nan 8.190 nan 0.000 0.462 173 S N 3.044 118.532 115.700 -0.354 0.000 2.497 173 S HA 0.295 4.767 4.470 0.003 0.000 0.218 173 S C -0.149 174.441 174.600 -0.017 0.000 1.023 173 S CA 0.185 58.305 58.200 -0.132 0.000 0.913 173 S CB 0.232 63.412 63.200 -0.034 0.000 0.800 173 S HN 0.630 nan 8.310 nan 0.000 0.505 174 F N 1.241 121.000 119.950 -0.318 0.000 2.573 174 F HA 0.667 5.196 4.527 0.003 0.000 0.316 174 F C -0.424 175.242 175.800 -0.224 0.000 1.148 174 F CA -0.741 57.188 58.000 -0.119 0.000 0.940 174 F CB 0.957 39.957 39.000 0.001 0.000 1.214 174 F HN -0.020 nan 8.300 nan 0.000 0.448 175 G N 3.225 111.534 108.800 -0.818 0.000 2.448 175 G HA2 0.761 4.723 3.960 0.003 0.000 0.324 175 G HA3 0.761 4.723 3.960 0.003 0.000 0.324 175 G C -1.849 172.329 174.900 -1.203 0.000 1.203 175 G CA -0.643 43.968 45.100 -0.815 0.000 0.954 175 G HN 1.015 nan 8.290 nan 0.000 0.480 176 A N 1.461 123.768 122.820 -0.855 0.000 2.374 176 A HA 0.766 5.088 4.320 0.003 0.000 0.317 176 A C -0.799 176.539 177.584 -0.410 0.000 1.094 176 A CA -0.613 51.065 52.037 -0.599 0.000 0.765 176 A CB 1.250 20.138 19.000 -0.186 0.000 1.268 176 A HN 0.532 nan 8.150 nan 0.000 0.438 177 I N 2.594 122.918 120.570 -0.410 0.000 2.382 177 I HA 0.326 4.498 4.170 0.003 0.000 0.285 177 I C 1.058 177.090 176.117 -0.141 0.000 1.007 177 I CA -0.196 60.929 61.300 -0.293 0.000 1.142 177 I CB 0.551 38.306 38.000 -0.408 0.000 1.289 177 I HN 0.799 nan 8.210 nan 0.000 0.453 178 G N 3.911 112.647 108.800 -0.107 0.000 2.664 178 G HA2 0.288 4.250 3.960 0.003 0.000 0.242 178 G HA3 0.288 4.250 3.960 0.003 0.000 0.242 178 G C 1.054 175.922 174.900 -0.053 0.000 1.225 178 G CA 0.222 45.280 45.100 -0.069 0.000 0.849 178 G HN 0.770 nan 8.290 nan 0.000 0.581 179 A N 0.805 123.601 122.820 -0.041 0.000 1.948 179 A HA -0.150 4.172 4.320 0.003 0.000 0.220 179 A C 2.375 179.942 177.584 -0.028 0.000 1.177 179 A CA 1.641 53.669 52.037 -0.016 0.000 0.636 179 A CB -0.268 18.724 19.000 -0.013 0.000 0.815 179 A HN 0.680 nan 8.150 nan 0.000 0.449 180 R N -0.880 119.588 120.500 -0.053 0.000 2.276 180 R HA -0.014 4.327 4.340 0.003 0.000 0.203 180 R C 1.197 177.435 176.300 -0.103 0.000 1.017 180 R CA 1.348 57.411 56.100 -0.062 0.000 1.010 180 R CB -0.149 30.116 30.300 -0.059 0.000 0.900 180 R HN 0.720 nan 8.270 nan 0.000 0.469 181 T N -4.788 109.676 114.554 -0.150 0.000 3.040 181 T HA 0.111 4.462 4.350 0.003 0.000 0.266 181 T C 1.462 176.106 174.700 -0.094 0.000 1.005 181 T CA -0.185 61.765 62.100 -0.250 0.000 0.906 181 T CB 0.631 69.078 68.868 -0.703 0.000 1.082 181 T HN -0.164 nan 8.240 nan 0.000 0.531 182 T N 2.793 117.354 114.554 0.011 0.000 2.803 182 T HA -0.085 4.266 4.350 0.003 0.000 0.269 182 T C 1.644 176.353 174.700 0.014 0.000 1.052 182 T CA 1.487 63.659 62.100 0.121 0.000 1.136 182 T CB -0.227 68.711 68.868 0.117 0.000 0.864 182 T HN 0.570 nan 8.240 nan 0.000 0.467 183 E N 0.804 120.998 120.200 -0.011 0.000 2.427 183 E HA 0.066 4.418 4.350 0.003 0.000 0.196 183 E C 0.876 177.469 176.600 -0.011 0.000 1.028 183 E CA -0.135 56.250 56.400 -0.026 0.000 0.864 183 E CB 0.157 29.845 29.700 -0.020 0.000 0.813 183 E HN 0.185 nan 8.360 nan 0.000 0.514 184 S N 1.047 116.758 115.700 0.019 0.000 2.481 184 S HA -0.021 4.450 4.470 0.003 0.000 0.276 184 S C 0.904 175.547 174.600 0.072 0.000 1.247 184 S CA -0.380 57.864 58.200 0.075 0.000 1.053 184 S CB 1.204 64.512 63.200 0.179 0.000 0.925 184 S HN 0.054 nan 8.310 nan 0.000 0.491 185 Q N 4.627 124.436 119.800 0.015 0.000 2.061 185 Q HA -0.112 4.230 4.340 0.003 0.000 0.204 185 Q C 1.785 177.739 176.000 -0.077 0.000 0.984 185 Q CA 2.232 58.006 55.803 -0.048 0.000 0.846 185 Q CB -0.562 28.149 28.738 -0.043 0.000 0.902 185 Q HN 0.834 nan 8.270 nan 0.000 0.421 186 L N -0.372 120.818 121.223 -0.055 0.000 2.079 186 L HA -0.170 4.172 4.340 0.003 0.000 0.210 186 L C 1.709 178.410 176.870 -0.281 0.000 1.081 186 L CA 2.123 56.864 54.840 -0.165 0.000 0.752 186 L CB -0.551 41.407 42.059 -0.168 0.000 0.896 186 L HN 0.350 nan 8.230 nan 0.000 0.433 187 H N -0.823 118.182 119.070 -0.109 0.000 2.428 187 H HA 0.045 4.603 4.556 0.003 0.000 0.296 187 H C 2.275 177.598 175.328 -0.008 0.000 1.062 187 H CA 1.385 57.384 56.048 -0.083 0.000 1.350 187 H CB -0.014 29.737 29.762 -0.019 0.000 1.403 187 H HN 0.298 nan 8.280 nan 0.000 0.533 188 R N 0.565 121.125 120.500 0.099 0.000 2.092 188 R HA -0.104 4.238 4.340 0.003 0.000 0.231 188 R C 1.927 178.187 176.300 -0.065 0.000 1.119 188 R CA 1.426 57.562 56.100 0.059 0.000 0.970 188 R CB -0.028 30.210 30.300 -0.104 0.000 0.864 188 R HN 0.503 nan 8.270 nan 0.000 0.440 189 E N 0.629 120.688 120.200 -0.235 0.000 2.047 189 E HA -0.190 4.161 4.350 0.003 0.000 0.191 189 E C 1.946 178.392 176.600 -0.257 0.000 0.987 189 E CA 0.907 57.151 56.400 -0.261 0.000 0.799 189 E CB -0.126 29.441 29.700 -0.221 0.000 0.752 189 E HN 0.090 nan 8.360 nan 0.000 0.449 190 L N 1.436 122.311 121.223 -0.579 0.000 1.971 190 L HA -0.226 4.116 4.340 0.003 0.000 0.215 190 L C 2.297 178.998 176.870 -0.282 0.000 1.072 190 L CA 2.348 56.744 54.840 -0.740 0.000 0.758 190 L CB -0.829 40.860 42.059 -0.617 0.000 0.889 190 L HN 0.070 nan 8.230 nan 0.000 0.433 191 A N -0.671 122.067 122.820 -0.137 0.000 1.958 191 A HA -0.303 4.018 4.320 0.003 0.000 0.221 191 A C 2.440 180.022 177.584 -0.003 0.000 1.178 191 A CA 2.517 54.519 52.037 -0.059 0.000 0.642 191 A CB -1.405 17.661 19.000 0.110 0.000 0.816 191 A HN 0.758 nan 8.150 nan 0.000 0.453 192 S N -1.259 114.487 115.700 0.077 0.000 2.500 192 S HA 0.158 4.629 4.470 0.003 0.000 0.239 192 S C 1.323 175.982 174.600 0.098 0.000 0.989 192 S CA 1.124 59.407 58.200 0.139 0.000 0.951 192 S CB -0.398 62.987 63.200 0.308 0.000 0.759 192 S HN 0.895 nan 8.310 nan 0.000 0.523 193 G N 0.433 109.281 108.800 0.081 0.000 3.735 193 G HA2 0.488 4.450 3.960 0.003 0.000 0.283 193 G HA3 0.488 4.450 3.960 0.003 0.000 0.283 193 G C -0.088 174.783 174.900 -0.048 0.000 1.007 193 G CA -0.502 44.642 45.100 0.073 0.000 0.821 193 G HN 0.402 nan 8.290 nan 0.000 0.505 194 L N 0.603 121.706 121.223 -0.200 0.000 2.379 194 L HA 0.306 4.648 4.340 0.003 0.000 0.269 194 L C 0.987 177.527 176.870 -0.550 0.000 1.084 194 L CA -0.540 53.996 54.840 -0.505 0.000 0.802 194 L CB 1.880 43.452 42.059 -0.811 0.000 1.175 194 L HN -0.031 nan 8.230 nan 0.000 0.448 195 S N 2.048 117.374 115.700 -0.624 0.000 2.743 195 S HA 0.241 4.712 4.470 0.003 0.000 0.230 195 S C -0.523 174.052 174.600 -0.041 0.000 0.950 195 S CA -0.090 57.991 58.200 -0.198 0.000 0.976 195 S CB -0.710 62.513 63.200 0.038 0.000 0.779 195 S HN 0.433 nan 8.310 nan 0.000 0.487 196 F N -2.099 117.901 119.950 0.084 0.000 2.741 196 F HA 0.636 5.165 4.527 0.003 0.000 0.313 196 F C -3.480 172.403 175.800 0.139 0.000 1.153 196 F CA -3.260 54.804 58.000 0.107 0.000 0.931 196 F CB -0.083 38.955 39.000 0.063 0.000 1.335 196 F HN -0.338 nan 8.300 nan 0.000 0.460 197 P HA 0.312 nan 4.420 nan 0.000 0.269 197 P C -1.070 176.443 177.300 0.356 0.000 1.209 197 P CA -0.203 63.166 63.100 0.448 0.000 0.776 197 P CB 1.119 33.129 31.700 0.517 0.000 0.876 198 V N 2.823 122.832 119.914 0.158 0.000 2.531 198 V HA 0.600 4.722 4.120 0.003 0.000 0.301 198 V C 0.557 176.334 176.094 -0.528 0.000 1.034 198 V CA -0.532 61.615 62.300 -0.256 0.000 0.865 198 V CB 1.859 33.483 31.823 -0.332 0.000 0.995 198 V HN 0.696 nan 8.190 nan 0.000 0.424 199 G N 3.398 111.749 108.800 -0.748 0.000 2.322 199 G HA2 0.638 4.600 3.960 0.003 0.000 0.309 199 G HA3 0.638 4.600 3.960 0.003 0.000 0.309 199 G C -1.122 173.444 174.900 -0.557 0.000 1.121 199 G CA -0.246 44.316 45.100 -0.897 0.000 0.886 199 G HN 0.404 nan 8.290 nan 0.000 0.447 200 F N 1.247 121.050 119.950 -0.244 0.000 2.415 200 F HA 0.423 4.952 4.527 0.003 0.000 0.348 200 F C 0.887 176.653 175.800 -0.056 0.000 1.119 200 F CA -0.558 57.373 58.000 -0.116 0.000 1.069 200 F CB 2.155 41.108 39.000 -0.078 0.000 1.124 200 F HN 0.202 nan 8.300 nan 0.000 0.472 201 K N 3.197 123.675 120.400 0.129 0.000 2.154 201 K HA 0.193 4.515 4.320 0.003 0.000 0.264 201 K C 0.235 176.897 176.600 0.102 0.000 1.008 201 K CA -0.729 55.617 56.287 0.097 0.000 0.937 201 K CB 0.607 33.136 32.500 0.049 0.000 1.002 201 K HN 0.718 nan 8.250 nan 0.000 0.469 202 N N 0.280 119.034 118.700 0.091 0.000 2.399 202 N HA 0.033 4.774 4.740 0.003 0.000 0.250 202 N C 0.195 175.737 175.510 0.052 0.000 1.272 202 N CA -0.567 52.526 53.050 0.072 0.000 0.928 202 N CB 0.395 38.926 38.487 0.072 0.000 1.158 202 N HN 0.515 nan 8.380 nan 0.000 0.463 203 G N -0.745 108.078 108.800 0.038 0.000 2.559 203 G HA2 0.046 4.008 3.960 0.003 0.000 0.235 203 G HA3 0.046 4.008 3.960 0.003 0.000 0.235 203 G C 1.339 176.256 174.900 0.029 0.000 1.266 203 G CA 0.092 45.208 45.100 0.026 0.000 0.847 203 G HN 0.734 nan 8.290 nan 0.000 0.583 204 T N -0.789 113.778 114.554 0.021 0.000 2.849 204 T HA -0.220 4.132 4.350 0.003 0.000 0.270 204 T C 1.650 176.367 174.700 0.028 0.000 1.066 204 T CA 1.644 63.759 62.100 0.025 0.000 1.130 204 T CB -0.180 68.698 68.868 0.017 0.000 0.864 204 T HN 0.640 nan 8.240 nan 0.000 0.481 205 D N 1.685 122.099 120.400 0.023 0.000 2.378 205 D HA 0.118 4.759 4.640 0.003 0.000 0.227 205 D C 1.675 177.991 176.300 0.027 0.000 1.012 205 D CA 0.754 54.768 54.000 0.023 0.000 0.905 205 D CB -0.959 39.851 40.800 0.017 0.000 0.895 205 D HN 0.653 nan 8.370 nan 0.000 0.532 206 G N 0.012 108.833 108.800 0.035 0.000 2.176 206 G HA2 -0.256 3.706 3.960 0.003 0.000 0.253 206 G HA3 -0.256 3.706 3.960 0.003 0.000 0.253 206 G C 0.425 175.347 174.900 0.037 0.000 0.979 206 G CA 0.627 45.752 45.100 0.041 0.000 0.641 206 G HN 0.817 nan 8.290 nan 0.000 0.530 207 T N -1.128 113.444 114.554 0.031 0.000 2.929 207 T HA 0.671 5.022 4.350 0.003 0.000 0.284 207 T C 1.335 176.055 174.700 0.032 0.000 1.014 207 T CA -0.281 61.836 62.100 0.028 0.000 1.051 207 T CB 1.766 70.645 68.868 0.019 0.000 1.028 207 T HN 1.002 nan 8.240 nan 0.000 0.485 208 L N -0.414 120.829 121.223 0.034 0.000 2.728 208 L HA 0.447 4.789 4.340 0.003 0.000 0.238 208 L C 1.324 178.209 176.870 0.025 0.000 1.143 208 L CA -0.509 54.354 54.840 0.039 0.000 0.937 208 L CB -0.823 41.269 42.059 0.055 0.000 1.225 208 L HN 0.408 nan 8.230 nan 0.000 0.507 209 N N 1.888 120.597 118.700 0.015 0.000 2.104 209 N HA -0.192 4.550 4.740 0.003 0.000 0.190 209 N C 2.075 177.577 175.510 -0.013 0.000 1.024 209 N CA 1.874 54.926 53.050 0.004 0.000 0.853 209 N CB -0.810 37.678 38.487 0.003 0.000 1.008 209 N HN 0.459 nan 8.380 nan 0.000 0.424 210 V N -1.427 118.479 119.914 -0.014 0.000 2.392 210 V HA -0.141 3.981 4.120 0.003 0.000 0.249 210 V C 2.107 178.161 176.094 -0.067 0.000 1.059 210 V CA 1.898 64.176 62.300 -0.037 0.000 1.051 210 V CB -1.254 30.556 31.823 -0.022 0.000 0.658 210 V HN 0.308 nan 8.190 nan 0.000 0.455 211 A N 0.062 122.864 122.820 -0.029 0.000 1.929 211 A HA 0.016 4.338 4.320 0.003 0.000 0.216 211 A C 2.357 179.896 177.584 -0.074 0.000 1.176 211 A CA 1.768 53.786 52.037 -0.032 0.000 0.628 211 A CB -0.707 18.336 19.000 0.072 0.000 0.816 211 A HN 0.449 nan 8.150 nan 0.000 0.444 212 V N 0.868 120.766 119.914 -0.027 0.000 2.295 212 V HA -0.248 3.873 4.120 0.003 0.000 0.246 212 V C 2.148 178.204 176.094 -0.063 0.000 1.049 212 V CA 2.300 64.591 62.300 -0.015 0.000 1.024 212 V CB -0.835 30.995 31.823 0.012 0.000 0.648 212 V HN 0.495 nan 8.190 nan 0.000 0.447 213 D N 0.549 120.902 120.400 -0.078 0.000 2.133 213 D HA -0.166 4.475 4.640 0.003 0.000 0.195 213 D C 2.183 178.376 176.300 -0.178 0.000 0.997 213 D CA 1.752 55.696 54.000 -0.093 0.000 0.840 213 D CB -0.340 40.411 40.800 -0.081 0.000 0.947 213 D HN 0.471 nan 8.370 nan 0.000 0.452 214 A N 0.292 122.907 122.820 -0.342 0.000 1.898 214 A HA -0.150 4.172 4.320 0.003 0.000 0.216 214 A C 2.550 179.721 177.584 -0.690 0.000 1.181 214 A CA 1.156 52.773 52.037 -0.700 0.000 0.620 214 A CB -0.904 17.325 19.000 -1.286 0.000 0.819 214 A HN 0.344 nan 8.150 nan 0.000 0.442 215 C N -0.515 118.519 119.300 -0.444 0.000 2.413 215 C HA -0.155 4.306 4.460 0.003 0.000 0.276 215 C C 2.923 177.908 174.990 -0.007 0.000 1.248 215 C CA 1.215 60.178 59.018 -0.091 0.000 1.742 215 C CB -1.403 26.372 27.740 0.058 0.000 2.017 215 C HN 0.650 nan 8.230 nan 0.000 0.481 216 Q N 0.745 120.538 119.800 -0.012 0.000 2.030 216 Q HA -0.192 4.150 4.340 0.003 0.000 0.204 216 Q C 2.562 178.658 176.000 0.159 0.000 0.986 216 Q CA 1.929 57.774 55.803 0.069 0.000 0.843 216 Q CB -0.469 28.306 28.738 0.062 0.000 0.904 216 Q HN 0.756 nan 8.270 nan 0.000 0.420 217 A N 1.217 124.094 122.820 0.095 0.000 1.933 217 A HA -0.089 4.233 4.320 0.003 0.000 0.218 217 A C 2.287 180.071 177.584 0.333 0.000 1.175 217 A CA 1.627 53.778 52.037 0.191 0.000 0.628 217 A CB -0.650 18.372 19.000 0.037 0.000 0.814 217 A HN 0.399 nan 8.150 nan 0.000 0.444 218 A N -0.471 122.454 122.820 0.175 0.000 2.119 218 A HA 0.320 4.642 4.320 0.003 0.000 0.217 218 A C 2.291 179.990 177.584 0.192 0.000 1.153 218 A CA 1.444 53.612 52.037 0.219 0.000 0.692 218 A CB -0.697 18.449 19.000 0.243 0.000 0.799 218 A HN 0.991 nan 8.150 nan 0.000 0.458 219 A N -0.854 122.047 122.820 0.137 0.000 2.067 219 A HA 0.028 4.350 4.320 0.003 0.000 0.219 219 A C 1.002 178.539 177.584 -0.079 0.000 1.158 219 A CA 0.894 52.932 52.037 0.003 0.000 0.661 219 A CB -0.460 18.499 19.000 -0.069 0.000 0.801 219 A HN 0.656 nan 8.150 nan 0.000 0.452 220 H N -1.446 117.638 119.070 0.022 0.000 2.517 220 H HA 0.472 5.030 4.556 0.003 0.000 0.346 220 H C 0.304 175.528 175.328 -0.174 0.000 1.222 220 H CA 0.104 56.095 56.048 -0.095 0.000 1.314 220 H CB 0.957 30.614 29.762 -0.176 0.000 1.609 220 H HN 0.155 nan 8.280 nan 0.000 0.571 221 S N 1.096 116.754 115.700 -0.070 0.000 2.528 221 S HA 0.135 4.606 4.470 0.003 0.000 0.277 221 S C -0.840 173.586 174.600 -0.290 0.000 1.297 221 S CA -0.377 57.766 58.200 -0.095 0.000 1.052 221 S CB -0.197 62.987 63.200 -0.026 0.000 0.917 221 S HN 0.495 nan 8.310 nan 0.000 0.492 222 H N 2.375 121.535 119.070 0.149 0.000 2.907 222 H HA 0.372 4.930 4.556 0.003 0.000 0.361 222 H C -1.180 174.265 175.328 0.195 0.000 1.194 222 H CA -0.619 55.549 56.048 0.200 0.000 1.152 222 H CB 1.292 31.175 29.762 0.201 0.000 1.867 222 H HN 0.647 nan 8.280 nan 0.000 0.561 223 H N 0.928 120.126 119.070 0.213 0.000 2.638 223 H HA 0.258 4.816 4.556 0.003 0.000 0.317 223 H C -0.702 174.703 175.328 0.128 0.000 1.006 223 H CA -0.493 55.598 56.048 0.072 0.000 1.222 223 H CB 0.313 30.091 29.762 0.027 0.000 1.419 223 H HN 0.346 nan 8.280 nan 0.000 0.489 224 F N 0.028 120.036 119.950 0.096 0.000 2.598 224 F HA 0.589 5.118 4.527 0.003 0.000 0.327 224 F C -0.564 175.252 175.800 0.027 0.000 1.057 224 F CA -1.496 56.533 58.000 0.048 0.000 0.957 224 F CB 1.286 40.288 39.000 0.004 0.000 1.278 224 F HN 0.173 nan 8.300 nan 0.000 0.484 225 M N 2.850 122.582 119.600 0.219 0.000 2.201 225 M HA 0.383 4.864 4.480 0.003 0.000 0.345 225 M C 0.236 176.676 176.300 0.233 0.000 1.352 225 M CA 0.015 55.387 55.300 0.120 0.000 1.218 225 M CB 0.119 32.774 32.600 0.093 0.000 1.512 225 M HN 0.997 nan 8.290 nan 0.000 0.447 226 G N 1.835 110.687 108.800 0.088 0.000 3.107 226 G HA2 0.697 4.659 3.960 0.003 0.000 0.232 226 G HA3 0.697 4.659 3.960 0.003 0.000 0.232 226 G C -1.421 173.511 174.900 0.053 0.000 1.339 226 G CA -0.480 44.719 45.100 0.164 0.000 1.033 226 G HN 0.438 nan 8.290 nan 0.000 0.567 227 V N 0.083 120.028 119.914 0.051 0.000 2.735 227 V HA 0.642 4.764 4.120 0.003 0.000 0.310 227 V C 0.697 176.784 176.094 -0.011 0.000 1.061 227 V CA -0.027 62.286 62.300 0.022 0.000 0.913 227 V CB 1.819 33.669 31.823 0.044 0.000 1.005 227 V HN 1.249 nan 8.190 nan 0.000 0.428 228 T N 3.311 117.856 114.554 -0.014 0.000 2.701 228 T HA 0.239 4.591 4.350 0.003 0.000 0.303 228 T C 1.012 175.686 174.700 -0.042 0.000 1.030 228 T CA -0.273 61.819 62.100 -0.013 0.000 1.010 228 T CB 0.434 69.317 68.868 0.024 0.000 1.007 228 T HN 0.634 nan 8.240 nan 0.000 0.532 229 K N -0.110 120.264 120.400 -0.043 0.000 2.288 229 K HA -0.055 4.267 4.320 0.003 0.000 0.201 229 K C 1.655 178.114 176.600 -0.235 0.000 1.048 229 K CA 1.180 57.375 56.287 -0.152 0.000 0.956 229 K CB -0.476 31.938 32.500 -0.144 0.000 0.746 229 K HN 0.712 nan 8.250 nan 0.000 0.461 230 H N -0.886 118.144 119.070 -0.067 0.000 2.533 230 H HA 0.142 4.699 4.556 0.003 0.000 0.271 230 H C 1.025 176.329 175.328 -0.039 0.000 1.000 230 H CA 0.696 56.715 56.048 -0.049 0.000 1.149 230 H CB 0.423 30.166 29.762 -0.033 0.000 1.375 230 H HN 0.410 nan 8.280 nan 0.000 0.582 231 G N 0.031 108.841 108.800 0.015 0.000 2.157 231 G HA2 -0.256 3.706 3.960 0.003 0.000 0.239 231 G HA3 -0.256 3.706 3.960 0.003 0.000 0.239 231 G C -0.057 174.865 174.900 0.036 0.000 0.982 231 G CA 0.238 45.350 45.100 0.021 0.000 0.650 231 G HN 0.342 nan 8.290 nan 0.000 0.527 232 V N 1.037 120.971 119.914 0.033 0.000 2.532 232 V HA 0.800 4.922 4.120 0.003 0.000 0.295 232 V C 0.919 177.021 176.094 0.013 0.000 1.041 232 V CA 0.011 62.323 62.300 0.021 0.000 0.926 232 V CB 1.503 33.335 31.823 0.014 0.000 0.992 232 V HN 1.432 nan 8.190 nan 0.000 0.457 233 A N 5.348 128.176 122.820 0.012 0.000 2.520 233 A HA 0.700 5.021 4.320 0.003 0.000 0.245 233 A C 0.255 177.834 177.584 -0.008 0.000 1.072 233 A CA 0.592 52.635 52.037 0.011 0.000 0.761 233 A CB 0.008 19.017 19.000 0.017 0.000 1.004 233 A HN 1.722 nan 8.150 nan 0.000 0.499 234 A N 2.450 125.254 122.820 -0.025 0.000 2.515 234 A HA 0.696 5.018 4.320 0.003 0.000 0.296 234 A C -0.495 177.036 177.584 -0.088 0.000 1.094 234 A CA -0.680 51.326 52.037 -0.052 0.000 0.718 234 A CB 0.754 19.716 19.000 -0.063 0.000 1.307 234 A HN 0.757 nan 8.150 nan 0.000 0.408 235 I N 1.668 122.188 120.570 -0.084 0.000 2.436 235 I HA 0.229 4.401 4.170 0.003 0.000 0.289 235 I C -0.059 175.919 176.117 -0.232 0.000 1.083 235 I CA 0.508 61.744 61.300 -0.107 0.000 1.372 235 I CB 1.109 39.106 38.000 -0.005 0.000 1.408 235 I HN 0.512 nan 8.210 nan 0.000 0.516 236 T N 4.590 118.878 114.554 -0.444 0.000 2.788 236 T HA 0.258 4.610 4.350 0.003 0.000 0.296 236 T C 0.086 174.411 174.700 -0.626 0.000 1.009 236 T CA -0.561 61.165 62.100 -0.623 0.000 0.949 236 T CB 0.660 68.850 68.868 -1.130 0.000 0.946 236 T HN 0.473 nan 8.240 nan 0.000 0.453 237 T N 3.865 118.129 114.554 -0.483 0.000 2.780 237 T HA 0.506 4.857 4.350 0.003 0.000 0.294 237 T C 0.839 175.377 174.700 -0.270 0.000 0.949 237 T CA -0.681 61.102 62.100 -0.528 0.000 1.074 237 T CB 0.753 69.273 68.868 -0.579 0.000 0.910 237 T HN 0.715 nan 8.240 nan 0.000 0.501 238 T N 0.097 114.566 114.554 -0.142 0.000 2.950 238 T HA 0.488 4.839 4.350 0.003 0.000 0.288 238 T C 0.925 175.615 174.700 -0.017 0.000 1.035 238 T CA -1.005 61.089 62.100 -0.011 0.000 1.028 238 T CB 2.004 70.959 68.868 0.145 0.000 1.109 238 T HN 0.471 nan 8.240 nan 0.000 0.514 239 K N 0.061 120.457 120.400 -0.006 0.000 2.323 239 K HA 0.372 4.693 4.320 0.003 0.000 0.197 239 K C 0.781 177.371 176.600 -0.017 0.000 1.043 239 K CA 0.624 56.899 56.287 -0.019 0.000 0.997 239 K CB -0.346 32.137 32.500 -0.027 0.000 0.807 239 K HN 1.155 nan 8.250 nan 0.000 0.497 240 G N 1.239 110.047 108.800 0.013 0.000 2.784 240 G HA2 -0.181 3.781 3.960 0.003 0.000 0.686 240 G HA3 -0.181 3.781 3.960 0.003 0.000 0.686 240 G C -1.473 173.419 174.900 -0.014 0.000 1.156 240 G CA -0.774 44.332 45.100 0.011 0.000 0.757 240 G HN 0.228 nan 8.290 nan 0.000 0.642 241 N N 1.023 119.728 118.700 0.008 0.000 2.564 241 N HA 0.295 5.036 4.740 0.003 0.000 0.248 241 N C 1.262 176.754 175.510 -0.029 0.000 0.986 241 N CA -0.217 52.822 53.050 -0.017 0.000 0.921 241 N CB 1.234 39.740 38.487 0.031 0.000 1.136 241 N HN 0.739 nan 8.380 nan 0.000 0.509 242 E N 2.474 122.576 120.200 -0.164 0.000 2.502 242 E HA -0.082 4.269 4.350 0.003 0.000 0.194 242 E C -0.525 176.045 176.600 -0.050 0.000 1.062 242 E CA 0.609 56.920 56.400 -0.147 0.000 0.867 242 E CB -0.358 29.213 29.700 -0.216 0.000 0.888 242 E HN 0.644 nan 8.360 nan 0.000 0.510 243 H N 0.047 119.196 119.070 0.133 0.000 2.533 243 H HA 0.311 4.868 4.556 0.003 0.000 0.281 243 H C -0.581 174.925 175.328 0.296 0.000 1.238 243 H CA -0.888 55.279 56.048 0.198 0.000 1.024 243 H CB 0.080 29.951 29.762 0.181 0.000 1.604 243 H HN 0.095 nan 8.280 nan 0.000 0.531 244 C N 1.718 121.239 119.300 0.369 0.000 2.358 244 C HA 0.523 4.984 4.460 0.003 0.000 0.342 244 C C -0.050 175.212 174.990 0.452 0.000 1.234 244 C CA -0.794 58.440 59.018 0.361 0.000 1.969 244 C CB -0.765 27.187 27.740 0.353 0.000 2.346 244 C HN 0.592 nan 8.230 nan 0.000 0.525 245 F N 0.155 120.266 119.950 0.268 0.000 2.650 245 F HA 0.851 5.379 4.527 0.002 0.000 0.320 245 F C -0.895 175.060 175.800 0.258 0.000 1.091 245 F CA -1.451 56.685 58.000 0.227 0.000 0.962 245 F CB 0.301 39.409 39.000 0.180 0.000 1.363 245 F HN 0.231 nan 8.300 nan 0.000 0.482 246 V N 2.514 122.635 119.914 0.345 0.000 2.509 246 V HA 0.411 4.532 4.120 0.003 0.000 0.284 246 V C -0.072 176.192 176.094 0.283 0.000 1.047 246 V CA -0.553 61.890 62.300 0.239 0.000 0.952 246 V CB 1.375 33.319 31.823 0.201 0.000 0.988 246 V HN 0.611 nan 8.190 nan 0.000 0.469 247 I N 5.532 126.218 120.570 0.193 0.000 2.362 247 I HA 0.387 4.559 4.170 0.003 0.000 0.289 247 I C -0.453 175.764 176.117 0.166 0.000 0.994 247 I CA -0.373 61.049 61.300 0.203 0.000 1.158 247 I CB 1.569 39.674 38.000 0.175 0.000 1.315 247 I HN 0.326 nan 8.210 nan 0.000 0.451 248 L N 7.243 128.570 121.223 0.173 0.000 2.265 248 L HA 0.387 4.728 4.340 0.003 0.000 0.288 248 L C 0.432 177.405 176.870 0.172 0.000 1.058 248 L CA -0.374 54.561 54.840 0.159 0.000 0.809 248 L CB 0.619 42.775 42.059 0.162 0.000 1.179 248 L HN 0.703 nan 8.230 nan 0.000 0.429 249 R N 1.569 122.163 120.500 0.156 0.000 2.569 249 R HA 0.457 4.799 4.340 0.003 0.000 0.422 249 R C 0.224 176.622 176.300 0.164 0.000 0.980 249 R CA -0.097 56.105 56.100 0.171 0.000 1.164 249 R CB -0.036 30.353 30.300 0.149 0.000 1.520 249 R HN 0.628 nan 8.270 nan 0.000 0.567 250 G N -0.635 108.255 108.800 0.149 0.000 2.642 250 G HA2 0.258 4.220 3.960 0.003 0.000 0.231 250 G HA3 0.258 4.220 3.960 0.003 0.000 0.231 250 G C 0.221 175.177 174.900 0.094 0.000 1.338 250 G CA -0.131 45.045 45.100 0.127 0.000 0.883 250 G HN 1.322 nan 8.290 nan 0.000 0.570 251 G N -2.307 106.541 108.800 0.080 0.000 2.320 251 G HA2 0.455 4.416 3.960 0.003 0.000 0.274 251 G HA3 0.455 4.416 3.960 0.003 0.000 0.274 251 G C 0.472 175.401 174.900 0.047 0.000 1.324 251 G CA 0.478 45.615 45.100 0.061 0.000 0.957 251 G HN 1.114 nan 8.290 nan 0.000 0.481 252 K N 0.050 120.472 120.400 0.037 0.000 2.209 252 K HA -0.027 4.295 4.320 0.003 0.000 0.204 252 K C 2.264 178.878 176.600 0.024 0.000 1.048 252 K CA 1.334 57.638 56.287 0.029 0.000 0.940 252 K CB 0.017 32.531 32.500 0.023 0.000 0.729 252 K HN 0.359 nan 8.250 nan 0.000 0.451 253 K N 0.555 120.969 120.400 0.023 0.000 2.217 253 K HA -0.065 4.257 4.320 0.003 0.000 0.202 253 K C 0.518 177.125 176.600 0.012 0.000 1.051 253 K CA 1.072 57.368 56.287 0.015 0.000 0.952 253 K CB 0.244 32.752 32.500 0.014 0.000 0.736 253 K HN 0.281 nan 8.250 nan 0.000 0.453 254 G N -0.299 108.514 108.800 0.021 0.000 2.359 254 G HA2 -0.146 3.815 3.960 0.003 0.000 0.303 254 G HA3 -0.146 3.815 3.960 0.003 0.000 0.303 254 G C -0.693 174.226 174.900 0.030 0.000 1.293 254 G CA -0.444 44.667 45.100 0.018 0.000 0.964 254 G HN 0.159 nan 8.290 nan 0.000 0.531 255 T N -1.344 113.227 114.554 0.029 0.000 2.903 255 T HA 0.411 4.763 4.350 0.003 0.000 0.314 255 T C 0.691 175.366 174.700 -0.042 0.000 1.078 255 T CA 0.740 62.873 62.100 0.054 0.000 1.114 255 T CB 0.975 69.911 68.868 0.113 0.000 0.987 255 T HN 1.713 nan 8.240 nan 0.000 0.548 256 N N 0.157 118.872 118.700 0.025 0.000 2.588 256 N HA 0.099 4.840 4.740 0.003 0.000 0.298 256 N C -0.205 175.333 175.510 0.047 0.000 1.718 256 N CA -0.847 52.198 53.050 -0.008 0.000 0.888 256 N CB -0.496 38.019 38.487 0.046 0.000 1.389 256 N HN 0.879 nan 8.380 nan 0.000 0.491 257 Y N -1.470 118.856 120.300 0.044 0.000 2.467 257 Y HA 0.394 4.946 4.550 0.003 0.000 0.250 257 Y C -0.162 175.753 175.900 0.024 0.000 1.155 257 Y CA -1.178 56.950 58.100 0.048 0.000 1.249 257 Y CB -0.121 38.366 38.460 0.045 0.000 1.146 257 Y HN -0.020 nan 8.280 nan 0.000 0.524 258 D N 1.031 121.250 120.400 -0.302 0.000 2.354 258 D HA 0.191 4.833 4.640 0.003 0.000 0.247 258 D C 1.258 177.523 176.300 -0.058 0.000 1.138 258 D CA 0.303 54.194 54.000 -0.181 0.000 0.958 258 D CB 1.834 42.466 40.800 -0.280 0.000 1.144 258 D HN 0.217 nan 8.370 nan 0.000 0.458 259 A N 1.061 123.863 122.820 -0.030 0.000 1.940 259 A HA -0.248 4.074 4.320 0.003 0.000 0.219 259 A C 2.124 179.699 177.584 -0.014 0.000 1.176 259 A CA 2.010 54.043 52.037 -0.007 0.000 0.631 259 A CB -0.685 18.314 19.000 -0.003 0.000 0.814 259 A HN 0.722 nan 8.150 nan 0.000 0.446 260 K N -0.456 119.924 120.400 -0.033 0.000 2.057 260 K HA -0.086 4.236 4.320 0.003 0.000 0.206 260 K C 2.238 178.824 176.600 -0.023 0.000 1.050 260 K CA 1.515 57.785 56.287 -0.029 0.000 0.935 260 K CB -0.163 32.314 32.500 -0.039 0.000 0.715 260 K HN 0.418 nan 8.250 nan 0.000 0.439 261 S N 0.138 115.815 115.700 -0.038 0.000 2.368 261 S HA -0.087 4.385 4.470 0.003 0.000 0.224 261 S C 1.840 176.446 174.600 0.009 0.000 1.029 261 S CA 1.099 59.285 58.200 -0.023 0.000 0.988 261 S CB -0.015 63.156 63.200 -0.049 0.000 0.838 261 S HN 0.114 nan 8.310 nan 0.000 0.462 262 V N 1.876 121.800 119.914 0.017 0.000 2.515 262 V HA -0.160 3.962 4.120 0.003 0.000 0.250 262 V C 2.538 178.651 176.094 0.032 0.000 1.058 262 V CA 1.605 63.928 62.300 0.039 0.000 1.064 262 V CB -1.067 30.783 31.823 0.046 0.000 0.675 262 V HN 0.522 nan 8.190 nan 0.000 0.461 263 A N -0.133 122.699 122.820 0.020 0.000 1.898 263 A HA -0.205 4.117 4.320 0.003 0.000 0.216 263 A C 2.158 179.753 177.584 0.018 0.000 1.181 263 A CA 1.687 53.734 52.037 0.017 0.000 0.620 263 A CB -0.407 18.598 19.000 0.009 0.000 0.819 263 A HN 0.602 nan 8.150 nan 0.000 0.442 264 E N 0.006 120.215 120.200 0.014 0.000 2.106 264 E HA -0.068 4.283 4.350 0.003 0.000 0.192 264 E C 2.294 178.909 176.600 0.025 0.000 0.984 264 E CA 0.859 57.268 56.400 0.015 0.000 0.806 264 E CB -0.317 29.388 29.700 0.009 0.000 0.750 264 E HN 0.607 nan 8.360 nan 0.000 0.458 265 A N 1.952 124.791 122.820 0.033 0.000 1.851 265 A HA -0.285 4.036 4.320 0.003 0.000 0.216 265 A C 1.994 179.605 177.584 0.046 0.000 1.195 265 A CA 1.888 53.953 52.037 0.046 0.000 0.622 265 A CB -0.474 18.562 19.000 0.061 0.000 0.831 265 A HN 0.055 nan 8.150 nan 0.000 0.444 266 K N -0.371 120.055 120.400 0.044 0.000 2.160 266 K HA -0.143 4.178 4.320 0.003 0.000 0.206 266 K C 2.129 178.750 176.600 0.034 0.000 1.047 266 K CA 1.258 57.569 56.287 0.041 0.000 0.930 266 K CB -0.351 32.170 32.500 0.035 0.000 0.720 266 K HN 0.493 nan 8.250 nan 0.000 0.450 267 A N 0.993 123.830 122.820 0.029 0.000 2.015 267 A HA -0.184 4.138 4.320 0.003 0.000 0.219 267 A C 1.728 179.327 177.584 0.025 0.000 1.163 267 A CA 1.223 53.275 52.037 0.024 0.000 0.646 267 A CB -0.193 18.818 19.000 0.019 0.000 0.806 267 A HN 0.340 nan 8.150 nan 0.000 0.448 268 Q N -0.554 119.264 119.800 0.029 0.000 2.392 268 Q HA 0.287 4.629 4.340 0.003 0.000 0.203 268 Q C -0.318 175.703 176.000 0.035 0.000 0.917 268 Q CA -0.247 55.573 55.803 0.030 0.000 0.939 268 Q CB 0.133 28.889 28.738 0.030 0.000 1.063 268 Q HN 0.544 nan 8.270 nan 0.000 0.516 269 L N 3.690 124.939 121.223 0.042 0.000 2.410 269 L HA 0.222 4.564 4.340 0.003 0.000 0.273 269 L C -1.792 175.104 176.870 0.043 0.000 1.152 269 L CA -1.638 53.231 54.840 0.050 0.000 0.855 269 L CB -0.143 41.952 42.059 0.060 0.000 1.129 269 L HN -0.006 nan 8.230 nan 0.000 0.463 270 P HA 0.215 nan 4.420 nan 0.000 0.277 270 P C -0.691 176.632 177.300 0.039 0.000 1.271 270 P CA -0.636 62.486 63.100 0.038 0.000 0.795 270 P CB 0.681 32.404 31.700 0.039 0.000 1.101 271 A N -0.286 122.553 122.820 0.033 0.000 2.531 271 A HA 0.407 4.729 4.320 0.003 0.000 0.236 271 A C 1.414 179.020 177.584 0.035 0.000 1.062 271 A CA 0.809 52.864 52.037 0.031 0.000 0.760 271 A CB -1.461 17.554 19.000 0.025 0.000 0.995 271 A HN 0.963 nan 8.150 nan 0.000 0.501 272 G N 0.834 109.656 108.800 0.037 0.000 2.199 272 G HA2 -0.188 3.774 3.960 0.003 0.000 0.254 272 G HA3 -0.188 3.774 3.960 0.003 0.000 0.254 272 G C 0.593 175.530 174.900 0.061 0.000 0.982 272 G CA 0.861 45.986 45.100 0.042 0.000 0.632 272 G HN 2.200 nan 8.290 nan 0.000 0.529 273 S N 0.758 116.498 115.700 0.067 0.000 2.562 273 S HA 0.546 5.018 4.470 0.003 0.000 0.281 273 S C 0.552 175.212 174.600 0.100 0.000 1.333 273 S CA -0.276 57.979 58.200 0.092 0.000 1.052 273 S CB 1.436 64.690 63.200 0.089 0.000 0.884 273 S HN 0.392 nan 8.310 nan 0.000 0.506 274 N N 1.053 119.836 118.700 0.139 0.000 2.327 274 N HA 0.392 5.133 4.740 0.003 0.000 0.257 274 N C 0.662 176.235 175.510 0.106 0.000 1.281 274 N CA 0.050 53.177 53.050 0.127 0.000 0.942 274 N CB 0.116 38.720 38.487 0.194 0.000 1.199 274 N HN 0.888 nan 8.380 nan 0.000 0.532 275 G N -0.405 108.416 108.800 0.035 0.000 2.572 275 G HA2 0.457 4.418 3.960 0.003 0.000 0.261 275 G HA3 0.457 4.418 3.960 0.003 0.000 0.261 275 G C -0.139 174.788 174.900 0.045 0.000 1.197 275 G CA -0.444 44.663 45.100 0.013 0.000 0.870 275 G HN 0.349 nan 8.290 nan 0.000 0.548 276 L N 0.421 121.687 121.223 0.071 0.000 2.375 276 L HA 0.488 4.830 4.340 0.003 0.000 0.271 276 L C 0.514 177.451 176.870 0.111 0.000 1.107 276 L CA -0.358 54.565 54.840 0.140 0.000 0.806 276 L CB 1.534 43.667 42.059 0.124 0.000 1.146 276 L HN 0.450 nan 8.230 nan 0.000 0.447 277 M N 3.573 123.305 119.600 0.220 0.000 2.508 277 M HA 0.574 5.055 4.480 0.003 0.000 0.327 277 M C -1.304 175.101 176.300 0.175 0.000 1.160 277 M CA -0.401 55.006 55.300 0.178 0.000 0.980 277 M CB 1.697 34.488 32.600 0.318 0.000 1.693 277 M HN 0.445 nan 8.290 nan 0.000 0.452 278 I N 3.118 123.768 120.570 0.135 0.000 2.418 278 I HA 0.252 4.423 4.170 0.003 0.000 0.287 278 I C -0.995 175.208 176.117 0.143 0.000 1.008 278 I CA -0.785 60.626 61.300 0.186 0.000 1.104 278 I CB 1.661 39.816 38.000 0.259 0.000 1.264 278 I HN 0.611 nan 8.210 nan 0.000 0.438 279 D N 5.787 126.290 120.400 0.171 0.000 2.316 279 D HA 0.091 4.732 4.640 0.003 0.000 0.245 279 D C 0.621 177.068 176.300 0.243 0.000 1.171 279 D CA 0.019 54.106 54.000 0.145 0.000 0.856 279 D CB 0.750 41.661 40.800 0.184 0.000 1.090 279 D HN 0.255 nan 8.370 nan 0.000 0.476 280 Y N 1.695 121.992 120.300 -0.005 0.000 2.421 280 Y HA -0.028 4.524 4.550 0.002 0.000 0.292 280 Y C 1.813 177.664 175.900 -0.080 0.000 1.136 280 Y CA 0.165 58.211 58.100 -0.090 0.000 1.255 280 Y CB -0.606 37.792 38.460 -0.102 0.000 0.991 280 Y HN 0.252 nan 8.280 nan 0.000 0.552 281 S N -2.342 113.424 115.700 0.111 0.000 2.521 281 S HA 0.393 4.865 4.470 0.003 0.000 0.278 281 S C -0.166 174.430 174.600 -0.008 0.000 1.140 281 S CA 0.131 58.308 58.200 -0.038 0.000 1.028 281 S CB 0.233 63.291 63.200 -0.237 0.000 1.203 281 S HN 0.513 nan 8.310 nan 0.000 0.491 282 H N -0.624 118.480 119.070 0.056 0.000 1.452 282 H HA -0.234 4.324 4.556 0.003 0.000 0.090 282 H C 1.450 176.818 175.328 0.067 0.000 1.001 282 H CA 1.352 57.433 56.048 0.055 0.000 1.901 282 H CB -1.523 28.268 29.762 0.050 0.000 2.257 282 H HN 0.704 nan 8.280 nan 0.000 0.961 283 G N -0.459 108.472 108.800 0.219 0.000 2.479 283 G HA2 -0.278 3.684 3.960 0.003 0.000 0.220 283 G HA3 -0.278 3.684 3.960 0.003 0.000 0.220 283 G C 1.295 176.283 174.900 0.146 0.000 1.115 283 G CA 1.273 46.462 45.100 0.148 0.000 0.757 283 G HN 0.487 nan 8.290 nan 0.000 0.560 284 N N 0.103 118.902 118.700 0.164 0.000 2.446 284 N HA 0.036 4.778 4.740 0.003 0.000 0.179 284 N C 2.103 177.668 175.510 0.091 0.000 1.054 284 N CA 0.494 53.661 53.050 0.195 0.000 0.905 284 N CB 0.246 38.862 38.487 0.215 0.000 0.973 284 N HN 0.157 nan 8.380 nan 0.000 0.448 285 S N -0.023 115.705 115.700 0.046 0.000 2.503 285 S HA 0.073 4.545 4.470 0.003 0.000 0.217 285 S C 0.214 174.827 174.600 0.022 0.000 0.999 285 S CA -0.329 57.872 58.200 0.001 0.000 0.914 285 S CB -0.040 63.153 63.200 -0.011 0.000 0.782 285 S HN 0.446 nan 8.310 nan 0.000 0.520 286 N N 1.778 120.509 118.700 0.051 0.000 2.708 286 N HA -0.187 4.554 4.740 0.003 0.000 0.255 286 N C -0.969 174.561 175.510 0.033 0.000 1.046 286 N CA 0.165 53.245 53.050 0.051 0.000 0.715 286 N CB -0.472 38.048 38.487 0.055 0.000 0.895 286 N HN 0.003 nan 8.380 nan 0.000 0.545 287 K N -0.870 119.553 120.400 0.038 0.000 3.160 287 K HA -0.213 4.108 4.320 0.003 0.000 0.280 287 K C -0.906 175.712 176.600 0.030 0.000 1.154 287 K CA 1.474 57.784 56.287 0.038 0.000 0.822 287 K CB -1.408 31.113 32.500 0.034 0.000 1.239 287 K HN 0.716 nan 8.250 nan 0.000 0.489 288 D N -0.428 119.981 120.400 0.016 0.000 2.452 288 D HA 0.163 4.805 4.640 0.003 0.000 0.226 288 D C 0.839 177.102 176.300 -0.062 0.000 1.366 288 D CA -0.603 53.377 54.000 -0.032 0.000 0.986 288 D CB 0.305 41.048 40.800 -0.094 0.000 1.420 288 D HN -0.043 nan 8.370 nan 0.000 0.583 289 F N 3.167 123.094 119.950 -0.039 0.000 2.333 289 F HA 0.038 4.565 4.527 0.000 0.000 0.300 289 F C 1.552 177.326 175.800 -0.043 0.000 1.083 289 F CA 0.676 58.648 58.000 -0.048 0.000 1.395 289 F CB -0.261 38.711 39.000 -0.046 0.000 1.056 289 F HN 0.157 nan 8.300 nan 0.000 0.529 290 R N 0.611 120.594 120.500 -0.861 0.000 2.235 290 R HA -0.050 4.292 4.340 0.003 0.000 0.213 290 R C 1.346 177.482 176.300 -0.273 0.000 1.059 290 R CA 0.849 56.584 56.100 -0.608 0.000 0.997 290 R CB -0.659 29.253 30.300 -0.647 0.000 0.884 290 R HN 0.315 nan 8.270 nan 0.000 0.462 291 N N 1.292 119.865 118.700 -0.212 0.000 2.520 291 N HA -0.130 4.611 4.740 0.003 0.000 0.185 291 N C 1.384 176.792 175.510 -0.170 0.000 1.068 291 N CA 0.922 53.879 53.050 -0.155 0.000 0.911 291 N CB 0.061 38.480 38.487 -0.113 0.000 0.961 291 N HN 0.444 nan 8.380 nan 0.000 0.446 292 Q N 0.161 119.892 119.800 -0.115 0.000 2.084 292 Q HA -0.064 4.278 4.340 0.003 0.000 0.202 292 Q C -0.668 175.227 176.000 -0.174 0.000 0.978 292 Q CA 1.118 56.863 55.803 -0.097 0.000 0.844 292 Q CB -0.911 27.867 28.738 0.067 0.000 0.898 292 Q HN 0.338 nan 8.270 nan 0.000 0.426 293 P HA -0.179 nan 4.420 nan 0.000 0.218 293 P C 0.715 177.896 177.300 -0.198 0.000 1.148 293 P CA 1.365 64.385 63.100 -0.133 0.000 0.822 293 P CB 0.016 31.662 31.700 -0.089 0.000 0.784 294 K N -0.815 119.459 120.400 -0.211 0.000 2.076 294 K HA -0.029 4.292 4.320 0.003 0.000 0.204 294 K C 1.977 178.397 176.600 -0.300 0.000 1.051 294 K CA 1.090 57.259 56.287 -0.196 0.000 0.949 294 K CB -0.946 31.468 32.500 -0.143 0.000 0.726 294 K HN 0.009 nan 8.250 nan 0.000 0.443 295 V N 2.512 122.115 119.914 -0.518 0.000 2.252 295 V HA -0.317 3.805 4.120 0.003 0.000 0.249 295 V C 2.172 177.764 176.094 -0.836 0.000 1.056 295 V CA 2.210 63.971 62.300 -0.900 0.000 1.022 295 V CB -0.805 30.353 31.823 -1.107 0.000 0.641 295 V HN 0.395 nan 8.190 nan 0.000 0.445 296 N N 0.417 118.544 118.700 -0.954 0.000 2.132 296 N HA -0.219 4.523 4.740 0.003 0.000 0.191 296 N C 1.458 176.813 175.510 -0.258 0.000 1.015 296 N CA 2.029 54.688 53.050 -0.652 0.000 0.864 296 N CB -0.298 38.014 38.487 -0.291 0.000 1.006 296 N HN 0.514 nan 8.380 nan 0.000 0.430 297 D N -0.826 119.451 120.400 -0.204 0.000 2.123 297 D HA -0.048 4.593 4.640 0.003 0.000 0.200 297 D C 1.986 178.249 176.300 -0.062 0.000 0.976 297 D CA 0.707 54.647 54.000 -0.099 0.000 0.831 297 D CB -0.335 40.416 40.800 -0.082 0.000 0.974 297 D HN 0.109 nan 8.370 nan 0.000 0.469 298 V N 0.656 120.536 119.914 -0.057 0.000 2.515 298 V HA -0.151 3.971 4.120 0.003 0.000 0.250 298 V C 2.479 178.602 176.094 0.049 0.000 1.058 298 V CA 0.895 63.218 62.300 0.038 0.000 1.064 298 V CB -0.115 31.815 31.823 0.178 0.000 0.675 298 V HN 0.047 nan 8.190 nan 0.000 0.461 299 V N -1.806 118.109 119.914 0.002 0.000 2.446 299 V HA -0.176 3.945 4.120 0.003 0.000 0.244 299 V C 2.438 178.561 176.094 0.047 0.000 1.039 299 V CA 1.696 64.028 62.300 0.054 0.000 1.045 299 V CB -0.275 31.596 31.823 0.080 0.000 0.681 299 V HN 0.601 nan 8.190 nan 0.000 0.459 300 C N 0.091 119.402 119.300 0.019 0.000 2.411 300 C HA -0.183 4.278 4.460 0.003 0.000 0.279 300 C C 2.756 177.754 174.990 0.013 0.000 1.288 300 C CA 1.778 60.807 59.018 0.019 0.000 1.764 300 C CB -0.747 26.992 27.740 -0.001 0.000 1.974 300 C HN 0.709 nan 8.230 nan 0.000 0.498 301 E N 0.150 120.355 120.200 0.009 0.000 2.046 301 E HA -0.216 4.135 4.350 0.003 0.000 0.190 301 E C 2.182 178.792 176.600 0.016 0.000 0.982 301 E CA 1.131 57.536 56.400 0.009 0.000 0.800 301 E CB -0.150 29.554 29.700 0.007 0.000 0.756 301 E HN 0.657 nan 8.360 nan 0.000 0.449 302 Q N 0.355 120.170 119.800 0.026 0.000 2.061 302 Q HA -0.197 4.145 4.340 0.003 0.000 0.204 302 Q C 2.378 178.393 176.000 0.025 0.000 0.984 302 Q CA 1.827 57.647 55.803 0.028 0.000 0.846 302 Q CB -0.203 28.560 28.738 0.042 0.000 0.902 302 Q HN 0.426 nan 8.270 nan 0.000 0.421 303 I N 0.565 121.153 120.570 0.029 0.000 2.163 303 I HA -0.290 3.881 4.170 0.003 0.000 0.243 303 I C 2.403 178.529 176.117 0.014 0.000 1.085 303 I CA 1.098 62.412 61.300 0.024 0.000 1.347 303 I CB -0.439 37.579 38.000 0.029 0.000 1.044 303 I HN 0.193 nan 8.210 nan 0.000 0.408 304 A N 0.632 123.460 122.820 0.012 0.000 2.015 304 A HA -0.160 4.162 4.320 0.003 0.000 0.219 304 A C 1.795 179.382 177.584 0.005 0.000 1.163 304 A CA 1.593 53.633 52.037 0.006 0.000 0.646 304 A CB -0.539 18.463 19.000 0.004 0.000 0.806 304 A HN 0.419 nan 8.150 nan 0.000 0.448 305 N N -0.928 117.777 118.700 0.007 0.000 2.461 305 N HA 0.204 4.945 4.740 0.003 0.000 0.188 305 N C 1.007 176.521 175.510 0.007 0.000 1.134 305 N CA 1.104 54.158 53.050 0.006 0.000 0.878 305 N CB 0.519 39.010 38.487 0.007 0.000 0.972 305 N HN 0.633 nan 8.380 nan 0.000 0.456 306 G N 0.181 108.986 108.800 0.008 0.000 2.198 306 G HA2 -0.219 3.743 3.960 0.003 0.000 0.156 306 G HA3 -0.219 3.743 3.960 0.003 0.000 0.156 306 G C -0.240 174.666 174.900 0.011 0.000 1.012 306 G CA -0.430 44.675 45.100 0.008 0.000 0.692 306 G HN 0.256 nan 8.290 nan 0.000 0.492 307 E N 1.560 121.769 120.200 0.015 0.000 2.161 307 E HA 0.308 4.660 4.350 0.003 0.000 0.263 307 E C 1.310 177.920 176.600 0.017 0.000 1.185 307 E CA -0.132 56.280 56.400 0.019 0.000 0.938 307 E CB -0.110 29.606 29.700 0.026 0.000 1.023 307 E HN 0.299 nan 8.360 nan 0.000 0.433 308 N N 3.468 122.176 118.700 0.013 0.000 2.422 308 N HA -0.021 4.721 4.740 0.003 0.000 0.181 308 N C 0.844 176.360 175.510 0.010 0.000 1.080 308 N CA 0.747 53.801 53.050 0.008 0.000 0.893 308 N CB 0.365 38.856 38.487 0.006 0.000 0.973 308 N HN 0.490 nan 8.380 nan 0.000 0.456 309 A N 0.679 123.511 122.820 0.019 0.000 2.119 309 A HA 0.092 4.413 4.320 0.003 0.000 0.217 309 A C 1.070 178.671 177.584 0.029 0.000 1.153 309 A CA 0.248 52.301 52.037 0.026 0.000 0.692 309 A CB -0.171 18.851 19.000 0.036 0.000 0.799 309 A HN 0.140 nan 8.150 nan 0.000 0.458 310 I N 1.440 122.026 120.570 0.028 0.000 2.281 310 I HA 0.088 4.259 4.170 0.003 0.000 0.293 310 I C 1.323 177.439 176.117 -0.001 0.000 1.085 310 I CA 0.144 61.463 61.300 0.031 0.000 1.257 310 I CB 1.189 39.220 38.000 0.052 0.000 1.430 310 I HN 0.302 nan 8.210 nan 0.000 0.489 311 T N 0.668 115.201 114.554 -0.034 0.000 3.001 311 T HA 0.301 4.653 4.350 0.003 0.000 0.251 311 T C 0.662 175.288 174.700 -0.122 0.000 1.040 311 T CA -0.150 61.900 62.100 -0.083 0.000 0.985 311 T CB 0.560 69.355 68.868 -0.121 0.000 1.011 311 T HN 0.559 nan 8.240 nan 0.000 0.509 312 G N 0.909 109.648 108.800 -0.103 0.000 2.642 312 G HA2 0.647 4.609 3.960 0.003 0.000 0.293 312 G HA3 0.647 4.609 3.960 0.003 0.000 0.293 312 G C -1.321 173.533 174.900 -0.077 0.000 1.341 312 G CA -0.428 44.597 45.100 -0.125 0.000 0.916 312 G HN 0.851 nan 8.290 nan 0.000 0.474 313 V N -1.674 118.153 119.914 -0.145 0.000 3.078 313 V HA 0.896 5.017 4.120 0.003 0.000 0.311 313 V C -0.608 175.309 176.094 -0.296 0.000 1.138 313 V CA -1.183 60.969 62.300 -0.247 0.000 1.007 313 V CB 1.966 33.523 31.823 -0.443 0.000 1.045 313 V HN 0.962 nan 8.190 nan 0.000 0.432 314 M N 3.442 122.837 119.600 -0.342 0.000 2.395 314 M HA 0.776 5.258 4.480 0.003 0.000 0.307 314 M C -1.984 174.130 176.300 -0.309 0.000 1.091 314 M CA -0.602 54.557 55.300 -0.235 0.000 0.919 314 M CB 1.854 34.415 32.600 -0.064 0.000 1.662 314 M HN 0.807 nan 8.290 nan 0.000 0.440 315 I N 3.185 123.631 120.570 -0.208 0.000 2.569 315 I HA 0.311 4.483 4.170 0.003 0.000 0.290 315 I C -0.855 175.220 176.117 -0.070 0.000 1.088 315 I CA -0.628 60.591 61.300 -0.135 0.000 1.047 315 I CB 2.433 40.357 38.000 -0.127 0.000 1.237 315 I HN 0.651 nan 8.210 nan 0.000 0.421 316 E N 4.263 124.429 120.200 -0.057 0.000 2.130 316 E HA 0.418 4.770 4.350 0.003 0.000 0.284 316 E C -0.760 175.816 176.600 -0.040 0.000 1.018 316 E CA -0.231 56.119 56.400 -0.083 0.000 0.817 316 E CB 1.680 31.297 29.700 -0.139 0.000 1.078 316 E HN 0.483 nan 8.360 nan 0.000 0.396 317 S N 3.927 119.598 115.700 -0.049 0.000 2.536 317 S HA 0.481 4.952 4.470 0.003 0.000 0.271 317 S C -1.108 173.444 174.600 -0.081 0.000 1.134 317 S CA -0.787 57.435 58.200 0.036 0.000 0.897 317 S CB 1.444 64.758 63.200 0.191 0.000 1.094 317 S HN 0.452 nan 8.310 nan 0.000 0.473 318 N N 1.986 120.702 118.700 0.027 0.000 3.102 318 N HA 0.533 5.274 4.740 0.003 0.000 0.299 318 N C 1.116 176.797 175.510 0.286 0.000 1.482 318 N CA -0.700 52.331 53.050 -0.032 0.000 0.785 318 N CB 1.136 39.545 38.487 -0.129 0.000 1.680 318 N HN 0.631 nan 8.380 nan 0.000 0.594 319 I N 0.513 121.208 120.570 0.207 0.000 2.113 319 I HA -0.187 3.984 4.170 0.003 0.000 0.238 319 I C 0.378 176.595 176.117 0.167 0.000 1.070 319 I CA 1.103 62.520 61.300 0.195 0.000 1.332 319 I CB -0.170 37.843 38.000 0.023 0.000 1.044 319 I HN 0.332 nan 8.210 nan 0.000 0.402 320 N N 1.168 119.906 118.700 0.062 0.000 2.404 320 N HA 0.215 4.957 4.740 0.003 0.000 0.297 320 N C -0.684 174.811 175.510 -0.025 0.000 1.163 320 N CA -0.484 52.593 53.050 0.044 0.000 0.864 320 N CB 1.216 39.720 38.487 0.028 0.000 1.247 320 N HN 0.237 nan 8.380 nan 0.000 0.510 321 E N -0.311 119.863 120.200 -0.044 0.000 2.342 321 E HA 0.538 4.890 4.350 0.003 0.000 0.257 321 E C 0.577 176.963 176.600 -0.357 0.000 1.150 321 E CA -0.709 55.570 56.400 -0.202 0.000 0.926 321 E CB 0.515 30.191 29.700 -0.041 0.000 1.074 321 E HN 0.649 nan 8.360 nan 0.000 0.449 322 G N 1.008 109.291 108.800 -0.862 0.000 2.615 322 G HA2 -0.169 3.793 3.960 0.003 0.000 0.218 322 G HA3 -0.169 3.793 3.960 0.003 0.000 0.218 322 G C -0.788 173.856 174.900 -0.426 0.000 1.339 322 G CA -0.078 44.569 45.100 -0.754 0.000 0.884 322 G HN 1.185 nan 8.290 nan 0.000 0.559 323 N N -0.632 117.929 118.700 -0.232 0.000 2.972 323 N HA 0.665 5.407 4.740 0.003 0.000 0.262 323 N C -0.708 174.743 175.510 -0.098 0.000 1.478 323 N CA 0.042 53.002 53.050 -0.151 0.000 0.841 323 N CB 1.180 39.593 38.487 -0.123 0.000 1.512 323 N HN 1.502 nan 8.380 nan 0.000 0.548 324 Q N -1.117 118.625 119.800 -0.097 0.000 2.418 324 Q HA 0.633 4.974 4.340 0.003 0.000 0.282 324 Q C -0.565 175.382 176.000 -0.088 0.000 1.044 324 Q CA -1.292 54.462 55.803 -0.082 0.000 0.813 324 Q CB 1.661 30.347 28.738 -0.087 0.000 1.428 324 Q HN 0.727 nan 8.270 nan 0.000 0.402 325 G N 1.186 109.947 108.800 -0.064 0.000 2.634 325 G HA2 0.424 4.385 3.960 0.003 0.000 0.255 325 G HA3 0.424 4.385 3.960 0.003 0.000 0.255 325 G C -0.343 174.502 174.900 -0.092 0.000 1.205 325 G CA -0.887 44.175 45.100 -0.063 0.000 0.884 325 G HN 0.584 nan 8.290 nan 0.000 0.549 326 I N 2.438 122.954 120.570 -0.091 0.000 2.352 326 I HA 0.189 4.361 4.170 0.003 0.000 0.290 326 I C -1.376 174.703 176.117 -0.064 0.000 1.036 326 I CA -1.359 59.878 61.300 -0.104 0.000 1.336 326 I CB 1.414 39.350 38.000 -0.107 0.000 1.407 326 I HN 0.344 nan 8.210 nan 0.000 0.497 327 P HA 0.303 nan 4.420 nan 0.000 0.278 327 P C 0.392 177.673 177.300 -0.030 0.000 1.266 327 P CA -0.547 62.531 63.100 -0.037 0.000 0.807 327 P CB 0.964 32.644 31.700 -0.033 0.000 1.094 328 A N 0.542 123.350 122.820 -0.020 0.000 1.892 328 A HA -0.226 4.096 4.320 0.003 0.000 0.218 328 A C 2.306 179.881 177.584 -0.016 0.000 1.188 328 A CA 2.813 54.841 52.037 -0.015 0.000 0.631 328 A CB -2.000 16.994 19.000 -0.010 0.000 0.822 328 A HN 0.685 nan 8.150 nan 0.000 0.447 329 E N -1.221 118.970 120.200 -0.016 0.000 2.279 329 E HA 0.137 4.488 4.350 0.003 0.000 0.205 329 E C 2.142 178.729 176.600 -0.021 0.000 1.028 329 E CA 1.868 58.258 56.400 -0.016 0.000 0.830 329 E CB -1.607 28.083 29.700 -0.016 0.000 0.736 329 E HN 2.423 nan 8.360 nan 0.000 0.478 330 G N -0.826 107.956 108.800 -0.029 0.000 2.681 330 G HA2 -0.337 3.625 3.960 0.003 0.000 0.220 330 G HA3 -0.337 3.625 3.960 0.003 0.000 0.220 330 G C 0.797 175.667 174.900 -0.050 0.000 1.353 330 G CA 0.797 45.873 45.100 -0.038 0.000 0.872 330 G HN 0.719 nan 8.290 nan 0.000 0.557 331 K N -0.332 120.032 120.400 -0.060 0.000 2.127 331 K HA -0.207 4.114 4.320 0.003 0.000 0.212 331 K C 2.901 179.483 176.600 -0.031 0.000 1.050 331 K CA 3.036 59.287 56.287 -0.061 0.000 0.929 331 K CB -0.560 31.909 32.500 -0.051 0.000 0.715 331 K HN 1.229 nan 8.250 nan 0.000 0.457 332 A N 0.242 123.050 122.820 -0.021 0.000 1.972 332 A HA -0.071 4.251 4.320 0.003 0.000 0.219 332 A C 2.223 179.802 177.584 -0.009 0.000 1.169 332 A CA 1.778 53.809 52.037 -0.010 0.000 0.635 332 A CB -0.837 18.156 19.000 -0.010 0.000 0.810 332 A HN 0.559 nan 8.150 nan 0.000 0.446 333 G N -0.775 108.014 108.800 -0.018 0.000 2.679 333 G HA2 0.236 4.197 3.960 0.003 0.000 0.212 333 G HA3 0.236 4.197 3.960 0.003 0.000 0.212 333 G C 0.548 175.438 174.900 -0.018 0.000 1.137 333 G CA -0.172 44.918 45.100 -0.017 0.000 0.787 333 G HN 0.426 nan 8.290 nan 0.000 0.534 334 L N 0.794 122.006 121.223 -0.019 0.000 2.416 334 L HA 0.207 4.548 4.340 0.003 0.000 0.272 334 L C 0.297 177.182 176.870 0.024 0.000 1.161 334 L CA -0.489 54.340 54.840 -0.018 0.000 0.845 334 L CB 0.820 42.861 42.059 -0.029 0.000 1.119 334 L HN 0.013 nan 8.230 nan 0.000 0.464 335 K N 2.496 122.905 120.400 0.015 0.000 2.489 335 K HA -0.009 4.313 4.320 0.003 0.000 0.278 335 K C -0.520 176.131 176.600 0.085 0.000 1.000 335 K CA 0.022 56.337 56.287 0.046 0.000 1.012 335 K CB 0.200 32.710 32.500 0.017 0.000 0.903 335 K HN 0.262 nan 8.250 nan 0.000 0.485 336 Y N 1.171 121.468 120.300 -0.005 0.000 2.411 336 Y HA 0.198 4.749 4.550 0.001 0.000 0.333 336 Y C 1.313 177.211 175.900 -0.003 0.000 1.186 336 Y CA 0.946 59.041 58.100 -0.008 0.000 1.381 336 Y CB 0.780 39.230 38.460 -0.017 0.000 1.273 336 Y HN 0.877 nan 8.280 nan 0.000 0.546 337 G N 3.324 111.731 108.800 -0.655 0.000 2.249 337 G HA2 -0.206 3.756 3.960 0.003 0.000 0.273 337 G HA3 -0.206 3.756 3.960 0.003 0.000 0.273 337 G C -0.938 173.842 174.900 -0.200 0.000 1.036 337 G CA 0.407 45.197 45.100 -0.516 0.000 0.824 337 G HN 0.729 nan 8.290 nan 0.000 0.504 338 V N 0.370 120.215 119.914 -0.115 0.000 2.483 338 V HA 0.620 4.742 4.120 0.003 0.000 0.297 338 V C 0.910 176.987 176.094 -0.030 0.000 1.027 338 V CA -0.188 62.066 62.300 -0.076 0.000 0.855 338 V CB 1.683 33.466 31.823 -0.067 0.000 0.995 338 V HN 0.667 nan 8.190 nan 0.000 0.424 339 S N 4.390 120.048 115.700 -0.070 0.000 2.573 339 S HA 0.051 4.523 4.470 0.003 0.000 0.297 339 S C 0.994 175.508 174.600 -0.144 0.000 1.280 339 S CA 0.190 58.353 58.200 -0.062 0.000 1.061 339 S CB 0.088 63.230 63.200 -0.096 0.000 0.812 339 S HN 0.730 nan 8.310 nan 0.000 0.500 340 I N 2.329 122.751 120.570 -0.247 0.000 3.861 340 I HA 0.242 4.414 4.170 0.003 0.000 0.329 340 I C 0.776 176.856 176.117 -0.062 0.000 1.321 340 I CA -0.201 60.945 61.300 -0.257 0.000 1.126 340 I CB -0.471 37.212 38.000 -0.529 0.000 1.018 340 I HN 0.658 nan 8.210 nan 0.000 0.407 341 T N -2.698 111.857 114.554 0.002 0.000 1.594 341 T HA 0.308 4.659 4.350 0.003 0.000 0.179 341 T C 0.067 174.778 174.700 0.020 0.000 0.686 341 T CA -0.399 61.740 62.100 0.065 0.000 1.183 341 T CB -0.225 68.733 68.868 0.150 0.000 3.378 341 T HN 0.010 nan 8.240 nan 0.000 0.412 342 D N 2.007 122.421 120.400 0.023 0.000 2.372 342 D HA 0.524 5.165 4.640 0.003 0.000 0.243 342 D C 0.116 176.367 176.300 -0.082 0.000 1.121 342 D CA -0.036 53.952 54.000 -0.019 0.000 0.898 342 D CB 0.835 41.611 40.800 -0.041 0.000 1.202 342 D HN 0.800 nan 8.370 nan 0.000 0.428 343 A N 1.371 124.133 122.820 -0.096 0.000 2.477 343 A HA 0.336 4.657 4.320 0.003 0.000 0.246 343 A C -0.086 177.351 177.584 -0.245 0.000 1.078 343 A CA -0.225 51.674 52.037 -0.229 0.000 0.770 343 A CB 0.132 19.050 19.000 -0.135 0.000 1.011 343 A HN 0.632 nan 8.150 nan 0.000 0.494 344 C N 1.970 121.028 119.300 -0.403 0.000 2.614 344 C HA 0.622 5.084 4.460 0.003 0.000 0.320 344 C C 0.511 175.321 174.990 -0.301 0.000 1.200 344 C CA -0.694 58.181 59.018 -0.239 0.000 1.700 344 C CB 0.820 28.453 27.740 -0.177 0.000 2.275 344 C HN 0.865 nan 8.230 nan 0.000 0.492 345 I N 1.249 121.847 120.570 0.046 0.000 2.779 345 I HA 0.580 4.751 4.170 0.003 0.000 0.285 345 I C 0.727 176.898 176.117 0.090 0.000 1.134 345 I CA 0.292 61.694 61.300 0.170 0.000 1.398 345 I CB 0.058 38.178 38.000 0.201 0.000 1.404 345 I HN 0.716 nan 8.210 nan 0.000 0.587 346 G N 3.228 112.102 108.800 0.123 0.000 2.580 346 G HA2 0.035 3.996 3.960 0.003 0.000 0.278 346 G HA3 0.035 3.996 3.960 0.003 0.000 0.278 346 G C 0.220 175.240 174.900 0.201 0.000 1.212 346 G CA -0.674 44.515 45.100 0.148 0.000 0.939 346 G HN 1.069 nan 8.290 nan 0.000 0.513 347 W N 0.241 121.586 121.300 0.075 0.000 2.338 347 W HA -0.144 4.517 4.660 0.001 0.000 0.304 347 W C 1.928 178.465 176.519 0.031 0.000 1.212 347 W CA 1.688 59.066 57.345 0.056 0.000 1.264 347 W CB 0.247 29.721 29.460 0.023 0.000 1.142 347 W HN 0.649 nan 8.180 nan 0.000 0.512 348 E N -0.366 119.815 120.200 -0.030 0.000 2.038 348 E HA -0.265 4.087 4.350 0.003 0.000 0.195 348 E C 2.040 178.518 176.600 -0.204 0.000 1.000 348 E CA 2.251 58.569 56.400 -0.136 0.000 0.803 348 E CB -1.538 28.166 29.700 0.006 0.000 0.750 348 E HN 0.292 nan 8.360 nan 0.000 0.448 349 T N 0.139 114.634 114.554 -0.098 0.000 2.867 349 T HA -0.099 4.252 4.350 0.003 0.000 0.268 349 T C 1.899 176.522 174.700 -0.129 0.000 1.057 349 T CA 1.913 63.966 62.100 -0.077 0.000 1.136 349 T CB -0.335 68.534 68.868 0.003 0.000 0.874 349 T HN 0.105 nan 8.240 nan 0.000 0.466 350 T N 1.457 115.895 114.554 -0.192 0.000 2.708 350 T HA -0.058 4.293 4.350 0.003 0.000 0.266 350 T C 1.784 176.254 174.700 -0.384 0.000 1.037 350 T CA 1.538 63.494 62.100 -0.239 0.000 1.146 350 T CB -0.416 68.307 68.868 -0.241 0.000 0.865 350 T HN 0.556 nan 8.240 nan 0.000 0.435 351 E N 0.565 120.364 120.200 -0.669 0.000 2.118 351 E HA -0.213 4.139 4.350 0.003 0.000 0.195 351 E C 1.604 178.031 176.600 -0.288 0.000 0.992 351 E CA 1.262 57.309 56.400 -0.588 0.000 0.804 351 E CB -0.007 29.249 29.700 -0.740 0.000 0.741 351 E HN 0.394 nan 8.360 nan 0.000 0.458 352 D N -0.165 120.101 120.400 -0.223 0.000 2.091 352 D HA -0.124 4.518 4.640 0.003 0.000 0.199 352 D C 2.096 178.338 176.300 -0.097 0.000 0.980 352 D CA 0.837 54.758 54.000 -0.131 0.000 0.831 352 D CB -0.454 40.286 40.800 -0.100 0.000 0.987 352 D HN 0.053 nan 8.370 nan 0.000 0.460 353 V N 1.172 121.035 119.914 -0.086 0.000 2.317 353 V HA -0.248 3.873 4.120 0.003 0.000 0.251 353 V C 2.586 178.665 176.094 -0.025 0.000 1.065 353 V CA 1.379 63.660 62.300 -0.032 0.000 1.049 353 V CB -0.439 31.390 31.823 0.009 0.000 0.651 353 V HN 0.220 nan 8.190 nan 0.000 0.450 354 L N -1.118 120.063 121.223 -0.071 0.000 2.179 354 L HA -0.086 4.256 4.340 0.003 0.000 0.208 354 L C 2.739 179.576 176.870 -0.055 0.000 1.096 354 L CA 1.241 56.043 54.840 -0.062 0.000 0.779 354 L CB -0.445 41.555 42.059 -0.099 0.000 0.922 354 L HN 0.244 nan 8.230 nan 0.000 0.443 355 R N 0.287 120.745 120.500 -0.071 0.000 2.075 355 R HA -0.113 4.229 4.340 0.003 0.000 0.232 355 R C 2.272 178.551 176.300 -0.035 0.000 1.126 355 R CA 1.022 57.091 56.100 -0.052 0.000 0.963 355 R CB -0.169 30.095 30.300 -0.060 0.000 0.858 355 R HN 0.342 nan 8.270 nan 0.000 0.435 356 K N 1.071 121.451 120.400 -0.033 0.000 2.147 356 K HA -0.148 4.174 4.320 0.003 0.000 0.205 356 K C 2.119 178.714 176.600 -0.009 0.000 1.049 356 K CA 1.028 57.302 56.287 -0.022 0.000 0.936 356 K CB -0.436 32.050 32.500 -0.024 0.000 0.722 356 K HN 0.261 nan 8.250 nan 0.000 0.446 357 L N 1.137 122.360 121.223 0.000 0.000 2.027 357 L HA -0.118 4.224 4.340 0.003 0.000 0.206 357 L C 2.562 179.433 176.870 0.001 0.000 1.074 357 L CA 1.379 56.229 54.840 0.017 0.000 0.745 357 L CB -0.507 41.572 42.059 0.034 0.000 0.898 357 L HN 0.224 nan 8.230 nan 0.000 0.433 358 A N -0.187 122.627 122.820 -0.011 0.000 1.940 358 A HA -0.217 4.105 4.320 0.003 0.000 0.219 358 A C 2.401 179.978 177.584 -0.011 0.000 1.176 358 A CA 1.761 53.790 52.037 -0.014 0.000 0.631 358 A CB -0.722 18.267 19.000 -0.019 0.000 0.814 358 A HN 0.572 nan 8.150 nan 0.000 0.446 359 A N -0.230 122.583 122.820 -0.011 0.000 1.898 359 A HA 0.196 4.518 4.320 0.003 0.000 0.216 359 A C 2.499 180.079 177.584 -0.006 0.000 1.181 359 A CA 1.936 53.967 52.037 -0.010 0.000 0.620 359 A CB -0.974 18.019 19.000 -0.012 0.000 0.819 359 A HN 1.056 nan 8.150 nan 0.000 0.442 360 A N -0.504 122.315 122.820 -0.002 0.000 1.902 360 A HA -0.031 4.291 4.320 0.003 0.000 0.217 360 A C 2.212 179.797 177.584 0.002 0.000 1.181 360 A CA 1.824 53.862 52.037 0.002 0.000 0.623 360 A CB -0.940 18.066 19.000 0.010 0.000 0.818 360 A HN 0.393 nan 8.150 nan 0.000 0.443 361 V N -0.183 119.730 119.914 -0.001 0.000 2.407 361 V HA -0.256 3.865 4.120 0.003 0.000 0.248 361 V C 2.646 178.737 176.094 -0.005 0.000 1.055 361 V CA 2.204 64.501 62.300 -0.004 0.000 1.049 361 V CB -0.776 31.041 31.823 -0.010 0.000 0.662 361 V HN 0.517 nan 8.190 nan 0.000 0.455 362 R N -0.775 119.721 120.500 -0.006 0.000 2.073 362 R HA -0.164 4.178 4.340 0.003 0.000 0.234 362 R C 2.507 178.805 176.300 -0.004 0.000 1.134 362 R CA 1.323 57.419 56.100 -0.006 0.000 0.952 362 R CB -0.342 29.954 30.300 -0.007 0.000 0.850 362 R HN 0.411 nan 8.270 nan 0.000 0.433 363 Q N 0.587 120.385 119.800 -0.003 0.000 2.096 363 Q HA -0.198 4.143 4.340 0.003 0.000 0.204 363 Q C 1.993 177.993 176.000 -0.001 0.000 0.982 363 Q CA 1.553 57.354 55.803 -0.002 0.000 0.850 363 Q CB -0.191 28.546 28.738 -0.001 0.000 0.901 363 Q HN 0.250 nan 8.270 nan 0.000 0.422 364 R N -0.008 120.491 120.500 -0.000 0.000 2.092 364 R HA -0.067 4.275 4.340 0.003 0.000 0.231 364 R C 2.261 178.560 176.300 -0.001 0.000 1.119 364 R CA 0.921 57.021 56.100 0.001 0.000 0.970 364 R CB 0.040 30.340 30.300 0.001 0.000 0.864 364 R HN 0.136 nan 8.270 nan 0.000 0.440 365 R N 0.276 120.775 120.500 -0.003 0.000 2.096 365 R HA -0.152 4.189 4.340 0.003 0.000 0.240 365 R C 2.100 178.398 176.300 -0.002 0.000 1.139 365 R CA 1.605 57.703 56.100 -0.003 0.000 0.952 365 R CB -0.252 30.045 30.300 -0.004 0.000 0.854 365 R HN 0.301 nan 8.270 nan 0.000 0.436 366 E N 0.433 120.632 120.200 -0.002 0.000 2.023 366 E HA -0.147 4.205 4.350 0.003 0.000 0.196 366 E C 2.225 178.824 176.600 -0.000 0.000 1.003 366 E CA 1.120 57.519 56.400 -0.001 0.000 0.809 366 E CB -0.594 29.105 29.700 -0.002 0.000 0.755 366 E HN 0.098 nan 8.360 nan 0.000 0.449 367 V N 2.338 122.252 119.914 0.000 0.000 2.439 367 V HA -0.242 3.880 4.120 0.003 0.000 0.253 367 V C 1.173 177.267 176.094 0.001 0.000 1.074 367 V CA 1.378 63.678 62.300 0.001 0.000 1.076 367 V CB -0.590 31.234 31.823 0.002 0.000 0.664 367 V HN 0.205 nan 8.190 nan 0.000 0.461 368 N N 0.000 118.701 118.700 0.001 0.000 1.763 368 N HA 0.000 4.742 4.740 0.003 0.000 0.220 368 N CA 0.000 53.051 53.050 0.001 0.000 0.885 368 N CB 0.000 38.487 38.487 0.001 0.000 1.341 368 N HN 0.000 nan 8.380 nan 0.000 0.667