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 1ofr_1_B DATA FIRST_RESID 19 DATA SEQUENCE AEEDVRILGY DPLASPALLQ VQIPATPTSL ETAKRGRREA IDIITGKDDR DATA SEQUENCE VLVIVGPCSI HDLEAAQEYA LRLKKLSDEL KGDLSIIMRA YLEKPRXXVG DATA SEQUENCE WKGLINDPDV NNTFNINKGL QSARQLFVNL TNIGLPIGSE MLDTISPQYL DATA SEQUENCE ADLVSFGAIG ARTTESQLHR ELASGLSFPV GFKNGTDGTL NVAVDACQAA DATA SEQUENCE AHSHHFMGVT KHGVAAITTT KGNEHCFVIL RGGKXGTNYD AKSVAEAKAQ DATA SEQUENCE LPAGSNGLMI DYSHGNSNKD FRNQPKVNDV VCEQIANGEN AITGVMIESN DATA SEQUENCE INEGNQGIPA EGKAXLKYGV SITDACIGWE TTEDVLRKLA AAVRQRREVN DATA SEQUENCE KK 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 19 A HA 0.000 nan 4.320 nan 0.000 0.244 19 A C 0.000 177.590 177.584 0.010 0.000 1.274 19 A CA 0.000 52.042 52.037 0.008 0.000 0.836 19 A CB 0.000 19.004 19.000 0.007 0.000 0.831 20 E N 1.538 121.744 120.200 0.010 0.000 2.180 20 E HA 0.487 4.837 4.350 -0.000 0.000 0.283 20 E C 0.034 176.643 176.600 0.015 0.000 1.061 20 E CA 0.314 56.721 56.400 0.012 0.000 0.861 20 E CB 0.624 30.329 29.700 0.010 0.000 1.056 20 E HN 0.657 nan 8.360 nan 0.000 0.407 21 E N 2.561 122.773 120.200 0.020 0.000 2.460 21 E HA 0.110 4.460 4.350 -0.000 0.000 0.277 21 E C -0.908 175.713 176.600 0.034 0.000 1.010 21 E CA -0.811 55.606 56.400 0.028 0.000 0.838 21 E CB 1.128 30.848 29.700 0.033 0.000 1.448 21 E HN 0.415 nan 8.360 nan 0.000 0.462 22 D N -0.046 120.381 120.400 0.046 0.000 2.903 22 D HA -0.199 4.441 4.640 -0.000 0.000 0.228 22 D C 1.241 177.555 176.300 0.022 0.000 1.178 22 D CA 1.211 55.240 54.000 0.049 0.000 0.740 22 D CB -1.356 39.502 40.800 0.097 0.000 1.077 22 D HN 0.283 nan 8.370 nan 0.000 0.419 23 V N -2.870 117.052 119.914 0.014 0.000 2.759 23 V HA -0.136 3.984 4.120 -0.000 0.000 0.256 23 V C 1.783 177.874 176.094 -0.004 0.000 1.080 23 V CA 1.393 63.697 62.300 0.007 0.000 1.101 23 V CB -0.195 31.632 31.823 0.006 0.000 0.698 23 V HN 0.219 nan 8.190 nan 0.000 0.477 24 R N 0.034 120.527 120.500 -0.012 0.000 2.468 24 R HA 0.416 4.756 4.340 -0.000 0.000 0.280 24 R C -0.312 175.958 176.300 -0.049 0.000 0.963 24 R CA -0.236 55.849 56.100 -0.025 0.000 1.083 24 R CB 0.566 30.852 30.300 -0.022 0.000 1.200 24 R HN 0.371 nan 8.270 nan 0.000 0.541 25 I N 2.157 122.693 120.570 -0.056 0.000 2.330 25 I HA 0.095 4.265 4.170 -0.000 0.000 0.286 25 I C 1.342 177.395 176.117 -0.106 0.000 1.025 25 I CA -0.234 60.994 61.300 -0.120 0.000 1.197 25 I CB 1.387 39.303 38.000 -0.140 0.000 1.358 25 I HN 0.067 nan 8.210 nan 0.000 0.467 26 L N 5.326 126.481 121.223 -0.114 0.000 2.376 26 L HA 0.168 4.508 4.340 -0.000 0.000 0.219 26 L C 1.033 177.860 176.870 -0.073 0.000 1.133 26 L CA 0.321 55.118 54.840 -0.071 0.000 0.816 26 L CB -0.291 41.737 42.059 -0.052 0.000 0.933 26 L HN 0.837 nan 8.230 nan 0.000 0.449 27 G N -1.674 107.028 108.800 -0.164 0.000 2.350 27 G HA2 0.178 4.138 3.960 -0.000 0.000 0.305 27 G HA3 0.178 4.138 3.960 -0.000 0.000 0.305 27 G C -1.923 172.836 174.900 -0.235 0.000 1.479 27 G CA -0.899 44.140 45.100 -0.102 0.000 0.949 27 G HN -0.163 nan 8.290 nan 0.000 0.651 28 Y N 0.800 121.097 120.300 -0.004 0.000 2.352 28 Y HA 0.545 5.095 4.550 -0.000 0.000 0.339 28 Y C 0.175 176.073 175.900 -0.002 0.000 0.992 28 Y CA -0.844 57.252 58.100 -0.006 0.000 1.100 28 Y CB 1.923 40.380 38.460 -0.005 0.000 1.192 28 Y HN 0.375 nan 8.280 nan 0.000 0.458 29 D N 4.358 124.831 120.400 0.122 0.000 2.181 29 D HA 0.301 4.941 4.640 -0.000 0.000 0.248 29 D C -2.271 174.075 176.300 0.077 0.000 1.020 29 D CA -1.263 52.784 54.000 0.079 0.000 0.891 29 D CB 1.534 42.360 40.800 0.043 0.000 1.187 29 D HN 0.354 nan 8.370 nan 0.000 0.443 30 P HA 0.168 nan 4.420 nan 0.000 0.268 30 P C -0.859 176.468 177.300 0.045 0.000 1.205 30 P CA -0.471 62.658 63.100 0.048 0.000 0.771 30 P CB 0.899 32.619 31.700 0.034 0.000 0.858 31 L N 2.478 123.732 121.223 0.052 0.000 2.372 31 L HA 0.587 4.927 4.340 -0.000 0.000 0.273 31 L C -0.190 176.734 176.870 0.091 0.000 0.989 31 L CA -0.814 54.063 54.840 0.061 0.000 0.841 31 L CB 1.245 43.346 42.059 0.070 0.000 1.225 31 L HN 0.573 nan 8.230 nan 0.000 0.414 32 A N 3.531 126.406 122.820 0.092 0.000 2.567 32 A HA 0.402 4.722 4.320 -0.000 0.000 0.240 32 A C 0.717 178.430 177.584 0.215 0.000 1.053 32 A CA 0.680 52.788 52.037 0.119 0.000 0.755 32 A CB -0.352 18.715 19.000 0.112 0.000 0.978 32 A HN 1.008 nan 8.150 nan 0.000 0.507 33 S N 2.830 118.609 115.700 0.131 0.000 2.608 33 S HA 0.369 4.839 4.470 -0.000 0.000 0.261 33 S C -1.832 172.730 174.600 -0.064 0.000 1.314 33 S CA -0.579 57.664 58.200 0.072 0.000 0.992 33 S CB 0.404 63.621 63.200 0.028 0.000 0.935 33 S HN 0.440 nan 8.310 nan 0.000 0.564 34 P HA 0.000 nan 4.420 nan 0.000 0.214 34 P C 1.754 178.928 177.300 -0.210 0.000 1.162 34 P CA 1.987 64.669 63.100 -0.696 0.000 0.879 34 P CB -0.372 30.884 31.700 -0.739 0.000 0.786 35 A N -0.641 122.117 122.820 -0.103 0.000 1.927 35 A HA -0.234 4.086 4.320 -0.000 0.000 0.220 35 A C 2.187 179.788 177.584 0.030 0.000 1.185 35 A CA 1.842 53.876 52.037 -0.004 0.000 0.639 35 A CB -1.778 17.290 19.000 0.113 0.000 0.820 35 A HN 0.157 nan 8.150 nan 0.000 0.451 36 L N -0.944 120.304 121.223 0.041 0.000 2.017 36 L HA -0.088 4.252 4.340 -0.000 0.000 0.208 36 L C 2.224 179.125 176.870 0.052 0.000 1.073 36 L CA 1.547 56.415 54.840 0.047 0.000 0.745 36 L CB -0.468 41.620 42.059 0.047 0.000 0.894 36 L HN 0.322 nan 8.230 nan 0.000 0.432 37 L N -0.350 120.916 121.223 0.072 0.000 2.046 37 L HA -0.224 4.116 4.340 -0.000 0.000 0.208 37 L C 2.507 179.416 176.870 0.064 0.000 1.077 37 L CA 1.779 56.678 54.840 0.099 0.000 0.747 37 L CB -1.105 41.083 42.059 0.215 0.000 0.896 37 L HN 0.530 nan 8.230 nan 0.000 0.432 38 Q N -1.538 118.283 119.800 0.036 0.000 2.364 38 Q HA -0.132 4.208 4.340 -0.000 0.000 0.209 38 Q C 2.050 178.067 176.000 0.029 0.000 0.977 38 Q CA 0.944 56.763 55.803 0.028 0.000 0.885 38 Q CB 0.126 28.866 28.738 0.002 0.000 0.941 38 Q HN 0.391 nan 8.270 nan 0.000 0.464 39 V N 0.361 120.293 119.914 0.031 0.000 2.575 39 V HA -0.156 3.964 4.120 -0.000 0.000 0.242 39 V C 1.967 178.079 176.094 0.031 0.000 1.045 39 V CA 1.144 63.461 62.300 0.029 0.000 1.065 39 V CB -0.195 31.646 31.823 0.029 0.000 0.717 39 V HN 0.297 nan 8.190 nan 0.000 0.467 40 Q N 0.024 119.845 119.800 0.035 0.000 2.170 40 Q HA 0.018 4.358 4.340 -0.000 0.000 0.203 40 Q C 0.533 176.553 176.000 0.034 0.000 0.976 40 Q CA 1.174 56.997 55.803 0.033 0.000 0.858 40 Q CB 0.138 28.898 28.738 0.037 0.000 0.907 40 Q HN 0.505 nan 8.270 nan 0.000 0.433 41 I N 2.187 122.780 120.570 0.039 0.000 2.750 41 I HA 0.245 4.415 4.170 -0.000 0.000 0.279 41 I C -2.363 173.780 176.117 0.043 0.000 1.206 41 I CA -2.118 59.206 61.300 0.040 0.000 1.101 41 I CB 1.307 39.332 38.000 0.042 0.000 1.431 41 I HN -0.104 nan 8.210 nan 0.000 0.551 42 P HA 0.152 nan 4.420 nan 0.000 0.272 42 P C -0.412 176.914 177.300 0.044 0.000 1.223 42 P CA -0.215 62.907 63.100 0.037 0.000 0.784 42 P CB 1.418 33.137 31.700 0.030 0.000 0.923 43 A N 2.251 125.098 122.820 0.046 0.000 2.289 43 A HA 0.475 4.795 4.320 -0.000 0.000 0.298 43 A C 0.894 178.504 177.584 0.043 0.000 1.208 43 A CA -0.309 51.760 52.037 0.053 0.000 0.845 43 A CB -0.399 18.638 19.000 0.060 0.000 1.125 43 A HN 0.644 nan 8.150 nan 0.000 0.517 44 T N 1.033 115.612 114.554 0.042 0.000 2.856 44 T HA 0.275 4.625 4.350 -0.000 0.000 0.306 44 T C -1.701 173.019 174.700 0.033 0.000 1.062 44 T CA -0.851 61.269 62.100 0.034 0.000 1.083 44 T CB 0.429 69.317 68.868 0.033 0.000 0.984 44 T HN 0.324 nan 8.240 nan 0.000 0.542 45 P HA -0.023 nan 4.420 nan 0.000 0.218 45 P C 1.573 178.889 177.300 0.027 0.000 1.149 45 P CA 0.972 64.088 63.100 0.026 0.000 0.817 45 P CB -0.136 31.577 31.700 0.022 0.000 0.785 46 T N -1.154 113.416 114.554 0.027 0.000 2.737 46 T HA -0.096 4.254 4.350 -0.000 0.000 0.265 46 T C 1.975 176.693 174.700 0.031 0.000 1.038 46 T CA 1.650 63.766 62.100 0.026 0.000 1.144 46 T CB -0.865 68.018 68.868 0.024 0.000 0.866 46 T HN 0.082 nan 8.240 nan 0.000 0.434 47 S N 1.566 117.288 115.700 0.036 0.000 2.359 47 S HA -0.017 4.453 4.470 -0.000 0.000 0.224 47 S C 2.040 176.667 174.600 0.045 0.000 1.035 47 S CA 1.038 59.264 58.200 0.043 0.000 1.018 47 S CB -0.545 62.688 63.200 0.055 0.000 0.876 47 S HN 0.369 nan 8.310 nan 0.000 0.448 48 L N 0.925 122.176 121.223 0.046 0.000 2.191 48 L HA -0.093 4.247 4.340 -0.000 0.000 0.212 48 L C 2.656 179.552 176.870 0.044 0.000 1.103 48 L CA 1.051 55.920 54.840 0.049 0.000 0.769 48 L CB -0.468 41.618 42.059 0.044 0.000 0.908 48 L HN 0.240 nan 8.230 nan 0.000 0.438 49 E N 0.247 120.469 120.200 0.036 0.000 2.046 49 E HA -0.133 4.217 4.350 -0.000 0.000 0.190 49 E C 2.105 178.724 176.600 0.032 0.000 0.982 49 E CA 1.653 58.073 56.400 0.033 0.000 0.800 49 E CB -0.220 29.496 29.700 0.027 0.000 0.756 49 E HN 0.228 nan 8.360 nan 0.000 0.449 50 T N 0.531 115.102 114.554 0.029 0.000 2.720 50 T HA -0.179 4.171 4.350 -0.000 0.000 0.268 50 T C 1.792 176.508 174.700 0.026 0.000 1.037 50 T CA 1.680 63.794 62.100 0.024 0.000 1.144 50 T CB -0.508 68.372 68.868 0.020 0.000 0.864 50 T HN 0.329 nan 8.240 nan 0.000 0.444 51 A N 1.650 124.491 122.820 0.033 0.000 1.902 51 A HA -0.111 4.209 4.320 -0.000 0.000 0.217 51 A C 2.290 179.911 177.584 0.061 0.000 1.181 51 A CA 1.371 53.432 52.037 0.041 0.000 0.623 51 A CB -0.352 18.682 19.000 0.056 0.000 0.818 51 A HN 0.408 nan 8.150 nan 0.000 0.443 52 K N -0.881 119.556 120.400 0.061 0.000 2.103 52 K HA -0.103 4.217 4.320 -0.000 0.000 0.204 52 K C 2.348 178.982 176.600 0.058 0.000 1.052 52 K CA 1.152 57.480 56.287 0.068 0.000 0.945 52 K CB -0.155 32.380 32.500 0.057 0.000 0.722 52 K HN 0.475 nan 8.250 nan 0.000 0.443 53 R N 0.738 121.264 120.500 0.043 0.000 2.070 53 R HA -0.121 4.219 4.340 -0.000 0.000 0.233 53 R C 2.382 178.702 176.300 0.033 0.000 1.137 53 R CA 1.758 57.877 56.100 0.032 0.000 0.945 53 R CB -0.603 29.711 30.300 0.023 0.000 0.845 53 R HN 0.262 nan 8.270 nan 0.000 0.430 54 G N 0.729 109.549 108.800 0.032 0.000 2.469 54 G HA2 -0.295 3.665 3.960 -0.000 0.000 0.220 54 G HA3 -0.295 3.665 3.960 -0.000 0.000 0.220 54 G C 1.407 176.340 174.900 0.055 0.000 1.136 54 G CA 0.884 46.003 45.100 0.031 0.000 0.759 54 G HN 0.364 nan 8.290 nan 0.000 0.562 55 R N -0.174 120.377 120.500 0.085 0.000 2.092 55 R HA 0.062 4.402 4.340 -0.000 0.000 0.231 55 R C 2.779 179.132 176.300 0.088 0.000 1.119 55 R CA 0.854 57.032 56.100 0.129 0.000 0.970 55 R CB -0.251 30.154 30.300 0.176 0.000 0.864 55 R HN 0.294 nan 8.270 nan 0.000 0.440 56 R N 0.950 121.486 120.500 0.060 0.000 2.061 56 R HA -0.112 4.228 4.340 -0.000 0.000 0.230 56 R C 2.187 178.488 176.300 0.001 0.000 1.140 56 R CA 1.484 57.603 56.100 0.032 0.000 0.940 56 R CB -0.210 30.108 30.300 0.030 0.000 0.839 56 R HN 0.327 nan 8.270 nan 0.000 0.429 57 E N 0.565 120.765 120.200 0.000 0.000 2.049 57 E HA -0.224 4.126 4.350 -0.000 0.000 0.198 57 E C 2.071 178.646 176.600 -0.042 0.000 1.007 57 E CA 1.365 57.752 56.400 -0.021 0.000 0.809 57 E CB -0.189 29.500 29.700 -0.018 0.000 0.749 57 E HN 0.360 nan 8.360 nan 0.000 0.450 58 A N 1.151 123.956 122.820 -0.026 0.000 1.908 58 A HA -0.213 4.107 4.320 -0.000 0.000 0.218 58 A C 2.190 179.726 177.584 -0.080 0.000 1.181 58 A CA 1.357 53.368 52.037 -0.043 0.000 0.627 58 A CB -0.683 18.345 19.000 0.047 0.000 0.818 58 A HN 0.173 nan 8.150 nan 0.000 0.445 59 I N -0.249 120.272 120.570 -0.081 0.000 2.226 59 I HA -0.226 3.944 4.170 -0.000 0.000 0.245 59 I C 1.871 177.874 176.117 -0.190 0.000 1.100 59 I CA 1.447 62.615 61.300 -0.221 0.000 1.374 59 I CB -0.472 37.356 38.000 -0.286 0.000 1.057 59 I HN 0.275 nan 8.210 nan 0.000 0.413 60 D N 1.011 121.343 120.400 -0.113 0.000 2.117 60 D HA -0.135 4.505 4.640 -0.000 0.000 0.197 60 D C 2.288 178.535 176.300 -0.089 0.000 0.987 60 D CA 1.387 55.337 54.000 -0.084 0.000 0.829 60 D CB -0.130 40.639 40.800 -0.052 0.000 0.961 60 D HN 0.346 nan 8.370 nan 0.000 0.460 61 I N 1.339 121.847 120.570 -0.103 0.000 2.179 61 I HA -0.213 3.957 4.170 -0.000 0.000 0.242 61 I C 2.563 178.593 176.117 -0.145 0.000 1.088 61 I CA 0.850 62.081 61.300 -0.116 0.000 1.357 61 I CB -0.310 37.611 38.000 -0.131 0.000 1.051 61 I HN 0.017 nan 8.210 nan 0.000 0.409 62 I N -0.965 119.487 120.570 -0.196 0.000 2.830 62 I HA -0.131 4.039 4.170 -0.000 0.000 0.263 62 I C 2.142 178.192 176.117 -0.111 0.000 1.230 62 I CA 1.486 62.653 61.300 -0.222 0.000 1.480 62 I CB -0.589 37.205 38.000 -0.343 0.000 1.095 62 I HN 0.181 nan 8.210 nan 0.000 0.455 63 T N -2.600 111.897 114.554 -0.095 0.000 3.107 63 T HA 0.463 4.812 4.350 -0.000 0.000 0.249 63 T C 1.556 176.240 174.700 -0.027 0.000 1.096 63 T CA 0.325 62.400 62.100 -0.043 0.000 1.012 63 T CB 0.322 69.160 68.868 -0.050 0.000 0.977 63 T HN 0.701 nan 8.240 nan 0.000 0.527 64 G N 1.739 110.514 108.800 -0.042 0.000 2.175 64 G HA2 -0.276 3.684 3.960 -0.000 0.000 0.244 64 G HA3 -0.276 3.684 3.960 -0.000 0.000 0.244 64 G C 0.801 175.686 174.900 -0.024 0.000 0.982 64 G CA 0.311 45.394 45.100 -0.028 0.000 0.641 64 G HN 0.542 nan 8.290 nan 0.000 0.527 65 K N -0.150 120.232 120.400 -0.030 0.000 2.366 65 K HA 0.150 4.470 4.320 -0.000 0.000 0.198 65 K C 0.384 176.969 176.600 -0.025 0.000 1.044 65 K CA 0.893 57.167 56.287 -0.022 0.000 0.973 65 K CB 0.185 32.672 32.500 -0.022 0.000 0.767 65 K HN 0.409 nan 8.250 nan 0.000 0.475 66 D N 0.103 120.482 120.400 -0.035 0.000 2.646 66 D HA 0.025 4.665 4.640 -0.000 0.000 0.245 66 D C -0.570 175.709 176.300 -0.036 0.000 1.099 66 D CA -0.738 53.242 54.000 -0.033 0.000 0.849 66 D CB 1.599 42.376 40.800 -0.039 0.000 1.448 66 D HN 0.041 nan 8.370 nan 0.000 0.489 67 D N 1.231 121.614 120.400 -0.028 0.000 2.349 67 D HA 0.044 4.684 4.640 -0.000 0.000 0.224 67 D C 0.386 176.669 176.300 -0.030 0.000 1.029 67 D CA 0.092 54.077 54.000 -0.026 0.000 0.879 67 D CB 0.256 41.046 40.800 -0.017 0.000 0.906 67 D HN 0.039 nan 8.370 nan 0.000 0.528 68 R N -0.083 120.395 120.500 -0.036 0.000 2.580 68 R HA 0.521 4.861 4.340 -0.000 0.000 0.267 68 R C -0.645 175.622 176.300 -0.054 0.000 1.125 68 R CA -0.757 55.319 56.100 -0.040 0.000 1.188 68 R CB 1.182 31.458 30.300 -0.040 0.000 1.155 68 R HN -0.020 nan 8.270 nan 0.000 0.586 69 V N 2.259 122.139 119.914 -0.056 0.000 2.459 69 V HA 0.167 4.287 4.120 -0.000 0.000 0.295 69 V C -0.550 175.486 176.094 -0.097 0.000 1.029 69 V CA -0.827 61.429 62.300 -0.072 0.000 0.874 69 V CB 1.607 33.400 31.823 -0.051 0.000 0.985 69 V HN 0.402 nan 8.190 nan 0.000 0.438 70 L N 7.012 128.152 121.223 -0.138 0.000 2.361 70 L HA 0.448 4.788 4.340 -0.000 0.000 0.278 70 L C -0.278 176.481 176.870 -0.185 0.000 1.113 70 L CA 0.554 55.290 54.840 -0.174 0.000 0.849 70 L CB 1.112 43.023 42.059 -0.246 0.000 1.155 70 L HN 0.446 nan 8.230 nan 0.000 0.452 71 V N 7.214 127.029 119.914 -0.165 0.000 2.349 71 V HA 0.343 4.463 4.120 -0.000 0.000 0.284 71 V C -0.131 175.863 176.094 -0.167 0.000 1.014 71 V CA -0.606 61.594 62.300 -0.167 0.000 0.826 71 V CB 1.354 33.108 31.823 -0.116 0.000 1.009 71 V HN 0.483 nan 8.190 nan 0.000 0.431 72 I N 5.931 126.371 120.570 -0.217 0.000 2.269 72 I HA 0.367 4.537 4.170 -0.000 0.000 0.293 72 I C -0.027 176.034 176.117 -0.094 0.000 1.106 72 I CA -0.033 61.163 61.300 -0.173 0.000 1.248 72 I CB 0.959 38.808 38.000 -0.251 0.000 1.444 72 I HN 0.341 nan 8.210 nan 0.000 0.497 73 V N 5.802 125.699 119.914 -0.027 0.000 2.680 73 V HA 1.026 5.146 4.120 -0.000 0.000 0.309 73 V C -0.021 176.129 176.094 0.094 0.000 1.052 73 V CA 0.120 62.433 62.300 0.021 0.000 0.908 73 V CB 1.768 33.624 31.823 0.055 0.000 1.001 73 V HN 0.956 nan 8.190 nan 0.000 0.431 74 G N 5.261 114.085 108.800 0.040 0.000 2.320 74 G HA2 0.338 4.298 3.960 -0.000 0.000 0.297 74 G HA3 0.338 4.298 3.960 -0.000 0.000 0.297 74 G C -3.508 171.266 174.900 -0.209 0.000 1.344 74 G CA -0.670 44.364 45.100 -0.110 0.000 0.851 74 G HN 0.657 nan 8.290 nan 0.000 0.567 75 P HA 0.100 nan 4.420 nan 0.000 0.269 75 P C 1.274 178.487 177.300 -0.145 0.000 1.205 75 P CA 0.127 63.092 63.100 -0.225 0.000 0.780 75 P CB 0.660 32.230 31.700 -0.217 0.000 0.858 76 C N 0.907 120.142 119.300 -0.109 0.000 2.435 76 C HA 0.037 4.497 4.460 -0.000 0.000 0.279 76 C C 0.676 175.660 174.990 -0.010 0.000 1.321 76 C CA 1.540 60.497 59.018 -0.102 0.000 1.752 76 C CB -1.521 26.173 27.740 -0.076 0.000 1.959 76 C HN 0.738 nan 8.230 nan 0.000 0.500 77 S N 0.049 115.800 115.700 0.084 0.000 2.556 77 S HA 0.543 5.013 4.470 -0.000 0.000 0.280 77 S C -1.275 173.494 174.600 0.282 0.000 1.141 77 S CA -0.817 57.525 58.200 0.237 0.000 0.883 77 S CB 0.448 63.837 63.200 0.315 0.000 1.103 77 S HN 0.194 nan 8.310 nan 0.000 0.453 78 I N 4.474 125.233 120.570 0.316 0.000 2.396 78 I HA 0.405 4.575 4.170 -0.000 0.000 0.292 78 I C 1.169 177.567 176.117 0.468 0.000 0.999 78 I CA -0.276 61.200 61.300 0.293 0.000 1.310 78 I CB 0.645 38.765 38.000 0.200 0.000 1.404 78 I HN 1.115 nan 8.210 nan 0.000 0.496 79 H N 2.200 121.337 119.070 0.111 0.000 3.680 79 H HA 0.268 4.824 4.556 -0.000 0.000 0.260 79 H C -0.683 174.618 175.328 -0.045 0.000 1.183 79 H CA -0.251 55.799 56.048 0.003 0.000 1.159 79 H CB 0.968 30.312 29.762 -0.696 0.000 1.567 79 H HN 0.526 nan 8.280 nan 0.000 0.648 80 D N 1.459 121.525 120.400 -0.557 0.000 2.469 80 D HA 0.163 4.803 4.640 -0.000 0.000 0.251 80 D C 0.524 176.730 176.300 -0.156 0.000 1.173 80 D CA -0.526 53.215 54.000 -0.431 0.000 0.882 80 D CB 1.738 42.164 40.800 -0.624 0.000 1.129 80 D HN 0.019 nan 8.370 nan 0.000 0.549 81 L N 3.354 124.542 121.223 -0.059 0.000 2.275 81 L HA -0.064 4.276 4.340 -0.000 0.000 0.215 81 L C 1.954 178.831 176.870 0.012 0.000 1.119 81 L CA 1.313 56.155 54.840 0.003 0.000 0.790 81 L CB -0.093 41.982 42.059 0.026 0.000 0.919 81 L HN 0.375 nan 8.230 nan 0.000 0.443 82 E N -0.860 119.344 120.200 0.008 0.000 2.086 82 E HA 0.005 4.355 4.350 -0.000 0.000 0.190 82 E C 2.337 178.994 176.600 0.094 0.000 0.975 82 E CA 1.106 57.533 56.400 0.046 0.000 0.813 82 E CB -0.383 29.346 29.700 0.047 0.000 0.768 82 E HN 0.372 nan 8.360 nan 0.000 0.457 83 A N 0.830 123.707 122.820 0.096 0.000 1.929 83 A HA 0.031 4.351 4.320 -0.000 0.000 0.216 83 A C 2.303 179.889 177.584 0.004 0.000 1.176 83 A CA 1.562 53.636 52.037 0.061 0.000 0.628 83 A CB -0.664 18.180 19.000 -0.259 0.000 0.816 83 A HN 0.253 nan 8.150 nan 0.000 0.444 84 A N -1.033 121.776 122.820 -0.018 0.000 2.015 84 A HA -0.144 4.176 4.320 -0.000 0.000 0.219 84 A C 2.102 179.723 177.584 0.062 0.000 1.163 84 A CA 1.983 54.022 52.037 0.003 0.000 0.646 84 A CB -0.354 18.650 19.000 0.007 0.000 0.806 84 A HN 0.509 nan 8.150 nan 0.000 0.448 85 Q N -0.005 119.829 119.800 0.056 0.000 2.137 85 Q HA -0.087 4.253 4.340 -0.000 0.000 0.198 85 Q C 1.894 177.919 176.000 0.043 0.000 0.960 85 Q CA 1.873 57.708 55.803 0.053 0.000 0.847 85 Q CB -0.273 28.490 28.738 0.041 0.000 0.915 85 Q HN 0.767 nan 8.270 nan 0.000 0.448 86 E N -1.275 118.955 120.200 0.051 0.000 2.051 86 E HA -0.243 4.107 4.350 -0.000 0.000 0.192 86 E C 1.734 178.300 176.600 -0.056 0.000 0.991 86 E CA 1.144 57.551 56.400 0.011 0.000 0.799 86 E CB -0.359 29.384 29.700 0.072 0.000 0.748 86 E HN 0.503 nan 8.360 nan 0.000 0.449 87 Y N 0.852 121.060 120.300 -0.153 0.000 2.128 87 Y HA -0.259 4.291 4.550 -0.000 0.000 0.284 87 Y C 2.103 177.882 175.900 -0.201 0.000 1.154 87 Y CA 1.973 59.931 58.100 -0.235 0.000 1.149 87 Y CB -0.642 37.734 38.460 -0.141 0.000 0.976 87 Y HN 0.170 nan 8.280 nan 0.000 0.505 88 A N 0.224 123.137 122.820 0.155 0.000 1.940 88 A HA -0.177 4.143 4.320 -0.000 0.000 0.219 88 A C 2.204 179.765 177.584 -0.039 0.000 1.176 88 A CA 1.748 53.841 52.037 0.094 0.000 0.631 88 A CB -0.990 18.064 19.000 0.090 0.000 0.814 88 A HN 0.489 nan 8.150 nan 0.000 0.446 89 L N -0.387 120.790 121.223 -0.077 0.000 2.017 89 L HA -0.158 4.182 4.340 -0.000 0.000 0.208 89 L C 2.692 179.468 176.870 -0.157 0.000 1.073 89 L CA 1.978 56.762 54.840 -0.093 0.000 0.745 89 L CB -1.414 40.594 42.059 -0.085 0.000 0.894 89 L HN 0.465 nan 8.230 nan 0.000 0.432 90 R N -0.553 119.752 120.500 -0.326 0.000 2.082 90 R HA -0.223 4.117 4.340 -0.000 0.000 0.234 90 R C 2.099 178.255 176.300 -0.239 0.000 1.136 90 R CA 1.318 57.146 56.100 -0.454 0.000 0.935 90 R CB -0.827 28.756 30.300 -1.195 0.000 0.842 90 R HN 0.159 nan 8.270 nan 0.000 0.430 91 L N 1.712 122.743 121.223 -0.321 0.000 2.187 91 L HA -0.194 4.146 4.340 -0.000 0.000 0.213 91 L C 2.142 179.038 176.870 0.044 0.000 1.100 91 L CA 1.799 56.646 54.840 0.012 0.000 0.765 91 L CB -0.395 41.660 42.059 -0.007 0.000 0.904 91 L HN -0.025 nan 8.230 nan 0.000 0.437 92 K N 0.157 120.554 120.400 -0.006 0.000 2.007 92 K HA -0.196 4.124 4.320 -0.000 0.000 0.206 92 K C 2.238 178.850 176.600 0.020 0.000 1.047 92 K CA 1.890 58.184 56.287 0.011 0.000 0.937 92 K CB -0.345 32.154 32.500 -0.003 0.000 0.718 92 K HN 0.290 nan 8.250 nan 0.000 0.438 93 K N -0.088 120.320 120.400 0.014 0.000 2.009 93 K HA -0.156 4.164 4.320 -0.000 0.000 0.210 93 K C 2.072 178.703 176.600 0.052 0.000 1.049 93 K CA 1.598 57.901 56.287 0.027 0.000 0.929 93 K CB -0.378 32.135 32.500 0.022 0.000 0.714 93 K HN 0.167 nan 8.250 nan 0.000 0.440 94 L N 0.872 122.152 121.223 0.096 0.000 2.012 94 L HA -0.195 4.145 4.340 -0.000 0.000 0.210 94 L C 2.261 179.162 176.870 0.052 0.000 1.073 94 L CA 2.159 57.057 54.840 0.095 0.000 0.748 94 L CB -1.060 41.094 42.059 0.158 0.000 0.891 94 L HN 0.209 nan 8.230 nan 0.000 0.431 95 S N -0.850 114.881 115.700 0.052 0.000 2.407 95 S HA -0.248 4.222 4.470 -0.000 0.000 0.235 95 S C 1.708 176.319 174.600 0.018 0.000 1.036 95 S CA 1.774 59.992 58.200 0.029 0.000 1.013 95 S CB -0.562 62.655 63.200 0.029 0.000 0.820 95 S HN 0.646 nan 8.310 nan 0.000 0.476 96 D N 0.569 120.981 120.400 0.020 0.000 2.123 96 D HA -0.087 4.553 4.640 -0.000 0.000 0.200 96 D C 1.967 178.273 176.300 0.011 0.000 0.976 96 D CA 1.149 55.157 54.000 0.014 0.000 0.831 96 D CB -0.503 40.305 40.800 0.014 0.000 0.974 96 D HN 0.686 nan 8.370 nan 0.000 0.469 97 E N 0.435 120.644 120.200 0.014 0.000 2.106 97 E HA -0.101 4.249 4.350 -0.000 0.000 0.192 97 E C 1.251 177.852 176.600 0.002 0.000 0.984 97 E CA 0.601 57.006 56.400 0.009 0.000 0.806 97 E CB 0.109 29.816 29.700 0.012 0.000 0.750 97 E HN 0.223 nan 8.360 nan 0.000 0.458 98 L N 0.979 122.202 121.223 0.000 0.000 3.017 98 L HA 0.244 4.584 4.340 -0.000 0.000 0.255 98 L C 1.414 178.279 176.870 -0.008 0.000 1.247 98 L CA -0.235 54.600 54.840 -0.007 0.000 1.038 98 L CB 0.200 42.251 42.059 -0.013 0.000 1.380 98 L HN 0.021 nan 8.230 nan 0.000 0.548 99 K N -0.008 120.389 120.400 -0.004 0.000 2.439 99 K HA 0.028 4.348 4.320 -0.000 0.000 0.197 99 K C 1.755 178.349 176.600 -0.010 0.000 1.041 99 K CA 1.056 57.339 56.287 -0.007 0.000 0.970 99 K CB -0.156 32.342 32.500 -0.003 0.000 0.773 99 K HN 0.191 nan 8.250 nan 0.000 0.479 100 G N 1.108 109.902 108.800 -0.009 0.000 2.572 100 G HA2 -0.135 3.825 3.960 -0.000 0.000 0.216 100 G HA3 -0.135 3.825 3.960 -0.000 0.000 0.216 100 G C 0.693 175.585 174.900 -0.013 0.000 1.133 100 G CA 0.671 45.765 45.100 -0.010 0.000 0.791 100 G HN 0.375 nan 8.290 nan 0.000 0.538 101 D N -0.549 119.841 120.400 -0.016 0.000 2.766 101 D HA 0.142 4.782 4.640 -0.000 0.000 0.284 101 D C 0.892 177.176 176.300 -0.026 0.000 1.050 101 D CA 0.001 53.990 54.000 -0.019 0.000 0.945 101 D CB 0.442 41.233 40.800 -0.016 0.000 1.272 101 D HN 0.194 nan 8.370 nan 0.000 0.482 102 L N 0.674 121.882 121.223 -0.027 0.000 2.334 102 L HA 0.423 4.763 4.340 -0.000 0.000 0.275 102 L C 0.214 177.062 176.870 -0.036 0.000 1.036 102 L CA -0.577 54.241 54.840 -0.036 0.000 0.807 102 L CB 2.069 44.107 42.059 -0.034 0.000 1.231 102 L HN -0.167 nan 8.230 nan 0.000 0.438 103 S N 2.852 118.521 115.700 -0.051 0.000 2.577 103 S HA 0.533 5.003 4.470 -0.000 0.000 0.294 103 S C -0.383 174.184 174.600 -0.055 0.000 1.161 103 S CA -0.585 57.586 58.200 -0.048 0.000 1.143 103 S CB -0.128 63.037 63.200 -0.058 0.000 0.991 103 S HN 0.395 nan 8.310 nan 0.000 0.475 104 I N 5.373 125.924 120.570 -0.032 0.000 2.471 104 I HA 0.325 4.495 4.170 -0.000 0.000 0.286 104 I C -0.113 175.993 176.117 -0.017 0.000 1.079 104 I CA 0.060 61.346 61.300 -0.023 0.000 1.398 104 I CB 0.705 38.710 38.000 0.008 0.000 1.403 104 I HN 0.479 nan 8.210 nan 0.000 0.530 105 I N 7.241 127.794 120.570 -0.029 0.000 2.439 105 I HA 0.275 4.445 4.170 -0.000 0.000 0.283 105 I C 0.018 176.142 176.117 0.012 0.000 1.023 105 I CA -0.557 60.731 61.300 -0.019 0.000 1.100 105 I CB 1.653 39.622 38.000 -0.052 0.000 1.238 105 I HN 0.636 nan 8.210 nan 0.000 0.445 106 M N 6.138 125.761 119.600 0.038 0.000 2.248 106 M HA 0.225 4.705 4.480 -0.000 0.000 0.337 106 M C 0.008 176.339 176.300 0.052 0.000 1.121 106 M CA 0.346 55.690 55.300 0.075 0.000 1.155 106 M CB 0.550 33.209 32.600 0.097 0.000 1.514 106 M HN 0.490 nan 8.290 nan 0.000 0.452 107 R N 3.020 123.560 120.500 0.066 0.000 2.390 107 R HA 0.495 4.835 4.340 -0.000 0.000 0.291 107 R C -0.829 175.541 176.300 0.117 0.000 1.070 107 R CA 0.074 56.247 56.100 0.122 0.000 1.014 107 R CB 0.874 31.186 30.300 0.019 0.000 1.007 107 R HN 0.791 nan 8.270 nan 0.000 0.466 108 A N 4.287 127.235 122.820 0.213 0.000 3.410 108 A HA 0.233 4.553 4.320 -0.000 0.000 0.276 108 A C -1.420 176.355 177.584 0.317 0.000 0.995 108 A CA -0.527 51.602 52.037 0.153 0.000 0.934 108 A CB 0.310 19.200 19.000 -0.182 0.000 1.191 108 A HN 0.577 nan 8.150 nan 0.000 0.511 109 Y N 0.823 121.184 120.300 0.101 0.000 2.304 109 Y HA 0.308 4.858 4.550 -0.000 0.000 0.328 109 Y C 1.172 177.153 175.900 0.135 0.000 1.123 109 Y CA -0.827 57.342 58.100 0.115 0.000 1.218 109 Y CB 0.977 39.489 38.460 0.086 0.000 1.207 109 Y HN 0.362 nan 8.280 nan 0.000 0.495 110 L N 1.529 122.864 121.223 0.188 0.000 2.375 110 L HA 0.086 4.426 4.340 -0.000 0.000 0.215 110 L C 0.611 177.465 176.870 -0.026 0.000 1.108 110 L CA 0.928 55.824 54.840 0.094 0.000 0.830 110 L CB -1.127 40.928 42.059 -0.007 0.000 0.959 110 L HN 0.761 nan 8.230 nan 0.000 0.457 111 E N -0.460 119.751 120.200 0.017 0.000 2.449 111 E HA 0.500 4.850 4.350 -0.000 0.000 0.278 111 E C -1.007 175.645 176.600 0.087 0.000 1.059 111 E CA -0.991 55.367 56.400 -0.069 0.000 0.854 111 E CB 1.819 31.400 29.700 -0.198 0.000 1.465 111 E HN -0.014 nan 8.360 nan 0.000 0.462 112 K N -0.540 119.893 120.400 0.055 0.000 2.352 112 K HA 0.577 4.897 4.320 -0.000 0.000 0.240 112 K C -2.813 173.827 176.600 0.068 0.000 1.017 112 K CA -1.926 54.423 56.287 0.105 0.000 0.851 112 K CB 0.944 33.506 32.500 0.104 0.000 1.261 112 K HN 0.203 nan 8.250 nan 0.000 0.451 113 P HA 0.041 nan 4.420 nan 0.000 0.254 113 P C -0.440 176.884 177.300 0.040 0.000 1.186 113 P CA 0.307 63.442 63.100 0.059 0.000 0.868 113 P CB 0.034 31.782 31.700 0.080 0.000 0.856 118 G N -0.634 108.212 108.800 0.077 0.000 2.435 118 G HA2 0.414 4.374 3.960 -0.000 0.000 0.296 118 G HA3 0.414 4.374 3.960 -0.000 0.000 0.296 118 G C -1.698 173.307 174.900 0.175 0.000 1.240 118 G CA -0.285 44.882 45.100 0.111 0.000 0.872 118 G HN 0.980 nan 8.290 nan 0.000 0.480 119 W N 1.328 122.628 121.300 -0.001 0.000 2.264 119 W HA 0.551 5.211 4.660 0.000 0.000 0.331 119 W C 0.872 177.416 176.519 0.040 0.000 1.364 119 W CA -0.141 57.210 57.345 0.009 0.000 1.253 119 W CB 1.080 30.531 29.460 -0.015 0.000 1.215 119 W HN 0.335 nan 8.180 nan 0.000 0.561 120 K N 4.576 124.770 120.400 -0.343 0.000 2.505 120 K HA 0.330 4.650 4.320 -0.000 0.000 0.192 120 K C 0.533 176.665 176.600 -0.780 0.000 1.025 120 K CA 0.809 56.859 56.287 -0.394 0.000 1.086 120 K CB -0.217 32.248 32.500 -0.059 0.000 0.840 120 K HN 0.740 nan 8.250 nan 0.000 0.514 121 G N 0.067 107.745 108.800 -1.871 0.000 2.692 121 G HA2 -0.226 3.734 3.960 -0.000 0.000 0.686 121 G HA3 -0.226 3.734 3.960 -0.000 0.000 0.686 121 G C 0.167 174.527 174.900 -0.900 0.000 1.243 121 G CA -0.485 43.589 45.100 -1.711 0.000 0.782 121 G HN 0.072 nan 8.290 nan 0.000 0.625 122 L N 1.238 122.249 121.223 -0.354 0.000 2.034 122 L HA -0.138 4.202 4.340 -0.000 0.000 0.217 122 L C 2.945 179.812 176.870 -0.004 0.000 1.077 122 L CA 2.855 57.764 54.840 0.115 0.000 0.769 122 L CB -0.720 41.449 42.059 0.182 0.000 0.890 122 L HN 0.698 nan 8.230 nan 0.000 0.435 123 I N -1.019 119.491 120.570 -0.099 0.000 2.179 123 I HA -0.319 3.851 4.170 -0.000 0.000 0.242 123 I C 2.259 178.331 176.117 -0.075 0.000 1.088 123 I CA 1.436 62.672 61.300 -0.107 0.000 1.357 123 I CB -0.436 37.472 38.000 -0.153 0.000 1.051 123 I HN 0.424 nan 8.210 nan 0.000 0.409 124 N N 0.298 118.942 118.700 -0.092 0.000 2.083 124 N HA -0.142 4.598 4.740 -0.000 0.000 0.190 124 N C 0.621 176.209 175.510 0.130 0.000 1.047 124 N CA 1.288 54.342 53.050 0.007 0.000 0.845 124 N CB -0.117 38.361 38.487 -0.014 0.000 1.025 124 N HN 0.206 nan 8.380 nan 0.000 0.428 125 D N 1.223 121.676 120.400 0.089 0.000 2.736 125 D HA 0.175 4.815 4.640 -0.000 0.000 0.293 125 D C -1.719 174.779 176.300 0.331 0.000 1.241 125 D CA -2.156 51.960 54.000 0.193 0.000 0.965 125 D CB 0.865 41.793 40.800 0.213 0.000 0.992 125 D HN 0.071 nan 8.370 nan 0.000 0.510 126 P HA -0.128 nan 4.420 nan 0.000 0.219 126 P C 0.349 177.773 177.300 0.206 0.000 1.146 126 P CA 1.006 64.242 63.100 0.226 0.000 0.808 126 P CB 0.459 32.229 31.700 0.116 0.000 0.779 127 D N -0.568 119.925 120.400 0.155 0.000 2.340 127 D HA 0.054 4.694 4.640 -0.000 0.000 0.220 127 D C 0.445 176.795 176.300 0.082 0.000 1.039 127 D CA 0.133 54.188 54.000 0.092 0.000 0.866 127 D CB 0.216 41.047 40.800 0.053 0.000 0.913 127 D HN -0.087 nan 8.370 nan 0.000 0.523 128 V N 2.013 122.027 119.914 0.168 0.000 6.078 128 V HA -0.296 3.824 4.120 -0.000 0.000 0.301 128 V C -0.309 175.801 176.094 0.028 0.000 0.571 128 V CA 0.958 63.305 62.300 0.078 0.000 0.625 128 V CB -2.437 29.289 31.823 -0.161 0.000 0.271 128 V HN 0.505 nan 8.190 nan 0.000 0.788 129 N N -1.355 117.375 118.700 0.051 0.000 2.620 129 N HA 0.275 5.015 4.740 -0.000 0.000 0.277 129 N C 0.019 175.503 175.510 -0.043 0.000 1.726 129 N CA -0.129 52.920 53.050 -0.002 0.000 0.840 129 N CB 0.100 38.580 38.487 -0.011 0.000 1.379 129 N HN 0.215 nan 8.380 nan 0.000 0.506 130 N N -0.601 118.073 118.700 -0.044 0.000 2.627 130 N HA -0.215 4.525 4.740 -0.000 0.000 0.248 130 N C -0.997 174.282 175.510 -0.385 0.000 1.173 130 N CA 1.845 54.789 53.050 -0.177 0.000 0.741 130 N CB -0.885 37.520 38.487 -0.137 0.000 1.128 130 N HN 0.833 nan 8.380 nan 0.000 0.562 131 T N -2.719 111.667 114.554 -0.279 0.000 2.824 131 T HA 0.588 4.938 4.350 -0.000 0.000 0.280 131 T C -0.114 174.440 174.700 -0.242 0.000 0.995 131 T CA -0.754 61.166 62.100 -0.301 0.000 1.009 131 T CB 0.755 69.558 68.868 -0.109 0.000 0.955 131 T HN 0.031 nan 8.240 nan 0.000 0.452 132 F N 2.842 122.797 119.950 0.009 0.000 2.390 132 F HA 0.414 4.941 4.527 0.000 0.000 0.361 132 F C 1.107 176.901 175.800 -0.010 0.000 1.124 132 F CA -1.196 56.799 58.000 -0.008 0.000 1.149 132 F CB 0.365 39.351 39.000 -0.024 0.000 1.160 132 F HN 0.753 nan 8.300 nan 0.000 0.501 133 N N 4.100 122.899 118.700 0.165 0.000 2.752 133 N HA 0.208 4.948 4.740 -0.000 0.000 0.260 133 N C 0.685 176.222 175.510 0.045 0.000 1.562 133 N CA -0.220 52.881 53.050 0.085 0.000 0.788 133 N CB 0.358 38.881 38.487 0.059 0.000 1.192 133 N HN 0.369 nan 8.380 nan 0.000 0.503 134 I N 1.345 121.928 120.570 0.022 0.000 2.248 134 I HA -0.292 3.878 4.170 -0.000 0.000 0.248 134 I C 2.253 178.326 176.117 -0.073 0.000 1.107 134 I CA 1.029 62.303 61.300 -0.044 0.000 1.373 134 I CB -0.394 37.560 38.000 -0.077 0.000 1.055 134 I HN 0.523 nan 8.210 nan 0.000 0.418 135 N N 0.679 119.354 118.700 -0.042 0.000 2.120 135 N HA -0.213 4.527 4.740 -0.000 0.000 0.188 135 N C 1.943 177.433 175.510 -0.033 0.000 1.024 135 N CA 1.252 54.277 53.050 -0.041 0.000 0.852 135 N CB -0.249 38.234 38.487 -0.007 0.000 1.003 135 N HN 0.463 nan 8.380 nan 0.000 0.424 136 K N 0.623 121.017 120.400 -0.011 0.000 2.217 136 K HA -0.029 4.291 4.320 -0.000 0.000 0.202 136 K C 1.941 178.536 176.600 -0.009 0.000 1.051 136 K CA 0.990 57.277 56.287 -0.000 0.000 0.952 136 K CB -0.174 32.337 32.500 0.017 0.000 0.736 136 K HN 0.095 nan 8.250 nan 0.000 0.453 137 G N 1.584 110.371 108.800 -0.021 0.000 2.433 137 G HA2 -0.230 3.730 3.960 -0.000 0.000 0.216 137 G HA3 -0.230 3.730 3.960 -0.000 0.000 0.216 137 G C 1.446 176.293 174.900 -0.088 0.000 1.186 137 G CA 0.647 45.727 45.100 -0.035 0.000 0.779 137 G HN 0.210 nan 8.290 nan 0.000 0.543 138 L N 0.009 121.147 121.223 -0.141 0.000 2.131 138 L HA -0.121 4.219 4.340 -0.000 0.000 0.210 138 L C 3.142 179.944 176.870 -0.113 0.000 1.092 138 L CA 1.025 55.745 54.840 -0.200 0.000 0.759 138 L CB -0.384 41.476 42.059 -0.332 0.000 0.903 138 L HN 0.322 nan 8.230 nan 0.000 0.435 139 Q N -0.738 119.026 119.800 -0.059 0.000 2.079 139 Q HA -0.134 4.206 4.340 -0.000 0.000 0.200 139 Q C 2.447 178.433 176.000 -0.024 0.000 0.974 139 Q CA 1.650 57.440 55.803 -0.021 0.000 0.840 139 Q CB -0.041 28.697 28.738 -0.001 0.000 0.898 139 Q HN 0.439 nan 8.270 nan 0.000 0.430 140 S N 1.103 116.789 115.700 -0.022 0.000 2.345 140 S HA -0.165 4.305 4.470 -0.000 0.000 0.220 140 S C 2.101 176.681 174.600 -0.034 0.000 1.031 140 S CA 0.971 59.169 58.200 -0.003 0.000 0.996 140 S CB -0.414 62.801 63.200 0.025 0.000 0.882 140 S HN 0.494 nan 8.310 nan 0.000 0.445 141 A N 2.268 125.026 122.820 -0.103 0.000 1.859 141 A HA -0.234 4.086 4.320 -0.000 0.000 0.218 141 A C 2.117 179.493 177.584 -0.347 0.000 1.209 141 A CA 2.029 53.911 52.037 -0.259 0.000 0.639 141 A CB -0.836 17.956 19.000 -0.346 0.000 0.835 141 A HN 0.424 nan 8.150 nan 0.000 0.450 142 R N -1.144 119.203 120.500 -0.254 0.000 2.091 142 R HA -0.244 4.096 4.340 -0.000 0.000 0.238 142 R C 2.494 178.791 176.300 -0.005 0.000 1.136 142 R CA 2.092 58.105 56.100 -0.145 0.000 0.959 142 R CB -0.295 29.982 30.300 -0.038 0.000 0.856 142 R HN 0.627 nan 8.270 nan 0.000 0.437 143 Q N 0.803 120.608 119.800 0.009 0.000 2.030 143 Q HA -0.192 4.148 4.340 -0.000 0.000 0.204 143 Q C 1.986 178.042 176.000 0.093 0.000 0.986 143 Q CA 1.866 57.699 55.803 0.049 0.000 0.843 143 Q CB -0.541 28.219 28.738 0.036 0.000 0.904 143 Q HN 0.359 nan 8.270 nan 0.000 0.420 144 L N -0.376 120.911 121.223 0.106 0.000 1.956 144 L HA -0.183 4.157 4.340 -0.000 0.000 0.216 144 L C 2.007 179.059 176.870 0.303 0.000 1.073 144 L CA 2.029 56.980 54.840 0.186 0.000 0.762 144 L CB -1.051 41.140 42.059 0.221 0.000 0.889 144 L HN 0.280 nan 8.230 nan 0.000 0.433 145 F N -0.538 119.434 119.950 0.037 0.000 2.115 145 F HA -0.242 4.285 4.527 -0.000 0.000 0.300 145 F C 2.510 178.331 175.800 0.034 0.000 1.092 145 F CA 1.540 59.560 58.000 0.034 0.000 1.245 145 F CB -1.492 37.526 39.000 0.030 0.000 0.995 145 F HN -0.008 nan 8.300 nan 0.000 0.481 146 V N 0.272 120.327 119.914 0.235 0.000 2.307 146 V HA -0.281 3.839 4.120 -0.000 0.000 0.245 146 V C 2.243 178.398 176.094 0.101 0.000 1.045 146 V CA 1.864 64.247 62.300 0.138 0.000 1.024 146 V CB -0.677 31.208 31.823 0.103 0.000 0.651 146 V HN 0.323 nan 8.190 nan 0.000 0.449 147 N N 0.460 119.221 118.700 0.101 0.000 2.069 147 N HA -0.149 4.591 4.740 -0.000 0.000 0.191 147 N C 1.845 177.393 175.510 0.064 0.000 1.031 147 N CA 1.597 54.691 53.050 0.074 0.000 0.852 147 N CB -0.386 38.145 38.487 0.073 0.000 1.018 147 N HN 0.398 nan 8.380 nan 0.000 0.423 148 L N 0.770 122.037 121.223 0.074 0.000 1.988 148 L HA -0.129 4.211 4.340 -0.000 0.000 0.207 148 L C 2.652 179.540 176.870 0.030 0.000 1.071 148 L CA 1.742 56.609 54.840 0.046 0.000 0.744 148 L CB -1.355 40.721 42.059 0.027 0.000 0.893 148 L HN 0.288 nan 8.230 nan 0.000 0.433 149 T N -3.136 111.434 114.554 0.027 0.000 2.977 149 T HA -0.191 4.159 4.350 -0.000 0.000 0.271 149 T C 1.526 176.245 174.700 0.031 0.000 1.105 149 T CA 1.573 63.686 62.100 0.021 0.000 1.116 149 T CB -0.607 68.278 68.868 0.029 0.000 0.878 149 T HN 0.237 nan 8.240 nan 0.000 0.509 150 N N 1.885 120.609 118.700 0.039 0.000 2.331 150 N HA 0.018 4.758 4.740 -0.000 0.000 0.180 150 N C 1.482 177.008 175.510 0.027 0.000 1.019 150 N CA 0.934 54.005 53.050 0.035 0.000 0.881 150 N CB -0.502 38.009 38.487 0.040 0.000 0.972 150 N HN 0.820 nan 8.380 nan 0.000 0.435 151 I N -4.103 116.481 120.570 0.024 0.000 3.855 151 I HA 0.466 4.636 4.170 -0.000 0.000 0.327 151 I C 0.867 176.994 176.117 0.016 0.000 1.359 151 I CA 0.126 61.437 61.300 0.018 0.000 1.142 151 I CB -0.265 37.744 38.000 0.016 0.000 1.041 151 I HN 0.059 nan 8.210 nan 0.000 0.403 152 G N 2.073 110.883 108.800 0.017 0.000 2.143 152 G HA2 -0.278 3.682 3.960 -0.000 0.000 0.248 152 G HA3 -0.278 3.682 3.960 -0.000 0.000 0.248 152 G C -0.328 174.580 174.900 0.013 0.000 0.991 152 G CA 0.289 45.398 45.100 0.015 0.000 0.689 152 G HN 0.454 nan 8.290 nan 0.000 0.522 153 L N 1.473 122.704 121.223 0.013 0.000 2.276 153 L HA 0.711 5.051 4.340 -0.000 0.000 0.286 153 L C -2.035 174.834 176.870 -0.001 0.000 1.024 153 L CA -2.539 52.309 54.840 0.013 0.000 0.826 153 L CB 1.188 43.261 42.059 0.024 0.000 1.211 153 L HN -0.121 nan 8.230 nan 0.000 0.422 154 P HA 0.281 nan 4.420 nan 0.000 0.270 154 P C -0.971 176.300 177.300 -0.048 0.000 1.223 154 P CA 0.024 63.110 63.100 -0.024 0.000 0.785 154 P CB 0.590 32.284 31.700 -0.009 0.000 0.923 155 I N -2.302 118.205 120.570 -0.106 0.000 2.934 155 I HA 0.901 5.071 4.170 -0.000 0.000 0.306 155 I C -0.395 175.629 176.117 -0.155 0.000 1.110 155 I CA -1.064 60.138 61.300 -0.164 0.000 1.019 155 I CB 2.568 40.345 38.000 -0.371 0.000 1.227 155 I HN 0.324 nan 8.210 nan 0.000 0.434 156 G N 1.463 110.228 108.800 -0.059 0.000 2.524 156 G HA2 0.663 4.623 3.960 -0.000 0.000 0.310 156 G HA3 0.663 4.623 3.960 -0.000 0.000 0.310 156 G C -1.647 173.222 174.900 -0.053 0.000 1.279 156 G CA -0.577 44.565 45.100 0.069 0.000 0.974 156 G HN 0.731 nan 8.290 nan 0.000 0.484 157 S N -0.612 114.924 115.700 -0.273 0.000 2.651 157 S HA 0.533 5.003 4.470 -0.000 0.000 0.279 157 S C -1.205 172.994 174.600 -0.668 0.000 1.148 157 S CA -0.660 57.260 58.200 -0.467 0.000 0.837 157 S CB 2.005 65.106 63.200 -0.165 0.000 1.138 157 S HN 0.634 nan 8.310 nan 0.000 0.478 158 E N 1.922 121.580 120.200 -0.903 0.000 2.227 158 E HA 0.252 4.602 4.350 -0.000 0.000 0.282 158 E C -0.591 175.853 176.600 -0.260 0.000 1.015 158 E CA -0.589 55.472 56.400 -0.563 0.000 0.823 158 E CB 0.530 29.928 29.700 -0.503 0.000 1.081 158 E HN 0.477 nan 8.360 nan 0.000 0.396 159 M N 6.624 126.129 119.600 -0.159 0.000 2.775 159 M HA 0.032 4.512 4.480 -0.000 0.000 0.313 159 M C 0.595 176.915 176.300 0.034 0.000 1.429 159 M CA -0.069 55.204 55.300 -0.044 0.000 1.494 159 M CB -0.250 32.338 32.600 -0.020 0.000 1.274 159 M HN 0.600 nan 8.290 nan 0.000 0.491 160 L N 1.388 122.615 121.223 0.007 0.000 1.948 160 L HA -0.132 4.208 4.340 -0.000 0.000 0.212 160 L C 0.957 177.896 176.870 0.115 0.000 1.074 160 L CA 1.879 56.749 54.840 0.051 0.000 0.753 160 L CB -1.598 40.453 42.059 -0.013 0.000 0.888 160 L HN 0.510 nan 8.230 nan 0.000 0.432 161 D N -2.611 117.788 120.400 -0.000 0.000 2.668 161 D HA 0.222 4.862 4.640 -0.000 0.000 0.249 161 D C 0.715 176.932 176.300 -0.138 0.000 1.150 161 D CA 0.102 54.056 54.000 -0.077 0.000 1.090 161 D CB 0.265 41.040 40.800 -0.043 0.000 1.244 161 D HN 0.063 nan 8.370 nan 0.000 0.636 162 T N -2.916 111.561 114.554 -0.128 0.000 3.186 162 T HA 0.344 4.694 4.350 -0.000 0.000 0.257 162 T C 0.962 175.677 174.700 0.026 0.000 1.029 162 T CA -0.155 61.892 62.100 -0.089 0.000 0.916 162 T CB -0.658 68.147 68.868 -0.104 0.000 1.041 162 T HN 0.432 nan 8.240 nan 0.000 0.562 163 I N -0.265 120.331 120.570 0.044 0.000 3.739 163 I HA 0.087 4.257 4.170 -0.000 0.000 0.272 163 I C 2.359 178.596 176.117 0.202 0.000 1.167 163 I CA -0.062 61.311 61.300 0.122 0.000 1.386 163 I CB -0.142 37.934 38.000 0.126 0.000 1.490 163 I HN 0.113 nan 8.210 nan 0.000 0.452 164 S N 1.981 117.753 115.700 0.121 0.000 2.392 164 S HA -0.142 4.328 4.470 -0.000 0.000 0.232 164 S C -0.707 173.996 174.600 0.171 0.000 1.041 164 S CA 1.879 60.145 58.200 0.111 0.000 1.026 164 S CB -1.362 61.830 63.200 -0.013 0.000 0.845 164 S HN 0.271 nan 8.310 nan 0.000 0.465 165 P HA -0.099 nan 4.420 nan 0.000 0.218 165 P C 1.547 178.928 177.300 0.136 0.000 1.148 165 P CA 0.941 64.123 63.100 0.137 0.000 0.822 165 P CB -0.052 31.709 31.700 0.102 0.000 0.784 166 Q N -1.810 118.053 119.800 0.105 0.000 2.226 166 Q HA -0.156 4.184 4.340 -0.000 0.000 0.204 166 Q C 1.691 177.649 176.000 -0.070 0.000 0.975 166 Q CA 1.489 57.285 55.803 -0.010 0.000 0.866 166 Q CB -0.602 28.077 28.738 -0.099 0.000 0.915 166 Q HN 0.466 nan 8.270 nan 0.000 0.440 167 Y N -0.839 119.463 120.300 0.004 0.000 2.544 167 Y HA 0.003 4.553 4.550 -0.000 0.000 0.286 167 Y C 1.677 177.565 175.900 -0.021 0.000 1.141 167 Y CA 0.593 58.683 58.100 -0.017 0.000 1.299 167 Y CB 0.443 38.872 38.460 -0.051 0.000 1.030 167 Y HN -0.001 nan 8.280 nan 0.000 0.543 168 L N -2.839 118.477 121.223 0.154 0.000 3.284 168 L HA 0.364 4.704 4.340 -0.000 0.000 0.294 168 L C 2.158 179.175 176.870 0.245 0.000 1.183 168 L CA 0.477 55.411 54.840 0.156 0.000 1.056 168 L CB -0.387 41.697 42.059 0.041 0.000 1.513 168 L HN -0.078 nan 8.230 nan 0.000 0.601 169 A N 1.689 124.648 122.820 0.231 0.000 1.915 169 A HA -0.313 4.007 4.320 -0.000 0.000 0.220 169 A C 1.946 179.702 177.584 0.286 0.000 1.198 169 A CA 2.487 54.717 52.037 0.321 0.000 0.647 169 A CB -0.768 18.369 19.000 0.228 0.000 0.825 169 A HN 0.648 nan 8.150 nan 0.000 0.456 170 D N -0.190 120.319 120.400 0.183 0.000 2.311 170 D HA -0.147 4.493 4.640 -0.000 0.000 0.212 170 D C 1.488 177.876 176.300 0.147 0.000 0.972 170 D CA 1.305 55.392 54.000 0.146 0.000 0.887 170 D CB -0.360 40.497 40.800 0.095 0.000 0.915 170 D HN 0.554 nan 8.370 nan 0.000 0.497 171 L N 0.149 121.475 121.223 0.172 0.000 2.638 171 L HA 0.170 4.510 4.340 -0.000 0.000 0.232 171 L C 0.492 177.389 176.870 0.044 0.000 1.099 171 L CA -0.186 54.735 54.840 0.135 0.000 0.883 171 L CB 1.028 43.214 42.059 0.212 0.000 1.136 171 L HN -0.196 nan 8.230 nan 0.000 0.492 172 V N -0.047 119.879 119.914 0.020 0.000 2.546 172 V HA 0.107 4.227 4.120 -0.000 0.000 0.284 172 V C 1.025 176.942 176.094 -0.296 0.000 1.050 172 V CA 0.304 62.453 62.300 -0.252 0.000 0.981 172 V CB 1.619 33.164 31.823 -0.464 0.000 0.990 172 V HN 0.184 nan 8.190 nan 0.000 0.474 173 S N 3.555 119.096 115.700 -0.264 0.000 2.497 173 S HA 0.276 4.746 4.470 -0.000 0.000 0.218 173 S C -0.115 174.449 174.600 -0.060 0.000 1.023 173 S CA 0.144 58.296 58.200 -0.080 0.000 0.913 173 S CB 0.247 63.449 63.200 0.004 0.000 0.800 173 S HN 0.619 nan 8.310 nan 0.000 0.505 174 F N 1.043 120.741 119.950 -0.421 0.000 2.591 174 F HA 0.691 5.218 4.527 -0.000 0.000 0.309 174 F C -0.551 174.987 175.800 -0.438 0.000 1.098 174 F CA -0.678 57.159 58.000 -0.272 0.000 0.937 174 F CB 1.282 40.243 39.000 -0.065 0.000 1.250 174 F HN -0.019 nan 8.300 nan 0.000 0.447 175 G N 2.840 110.841 108.800 -1.331 0.000 2.617 175 G HA2 0.744 4.704 3.960 -0.000 0.000 0.306 175 G HA3 0.744 4.704 3.960 -0.000 0.000 0.306 175 G C -2.129 172.056 174.900 -1.191 0.000 1.360 175 G CA -0.659 43.845 45.100 -0.993 0.000 0.983 175 G HN 1.036 nan 8.290 nan 0.000 0.496 176 A N 2.377 124.726 122.820 -0.784 0.000 2.356 176 A HA 0.703 5.022 4.320 -0.000 0.000 0.310 176 A C -0.485 176.916 177.584 -0.305 0.000 1.075 176 A CA -0.605 51.141 52.037 -0.485 0.000 0.746 176 A CB 1.011 19.953 19.000 -0.097 0.000 1.221 176 A HN 0.566 nan 8.150 nan 0.000 0.443 177 I N 2.918 123.290 120.570 -0.331 0.000 2.371 177 I HA 0.261 4.431 4.170 -0.000 0.000 0.290 177 I C 1.339 177.412 176.117 -0.073 0.000 1.028 177 I CA 0.131 61.328 61.300 -0.172 0.000 1.345 177 I CB 0.432 38.360 38.000 -0.120 0.000 1.407 177 I HN 0.794 nan 8.210 nan 0.000 0.501 178 G N 4.267 113.029 108.800 -0.062 0.000 2.750 178 G HA2 0.232 4.192 3.960 -0.000 0.000 0.250 178 G HA3 0.232 4.192 3.960 -0.000 0.000 0.250 178 G C 0.962 175.843 174.900 -0.031 0.000 1.230 178 G CA 0.229 45.309 45.100 -0.035 0.000 0.883 178 G HN 0.790 nan 8.290 nan 0.000 0.573 179 A N -0.008 122.796 122.820 -0.026 0.000 2.014 179 A HA -0.004 4.316 4.320 -0.000 0.000 0.218 179 A C 2.335 179.903 177.584 -0.028 0.000 1.163 179 A CA 1.147 53.175 52.037 -0.014 0.000 0.652 179 A CB -0.152 18.841 19.000 -0.012 0.000 0.808 179 A HN 0.631 nan 8.150 nan 0.000 0.449 180 R N -0.415 120.057 120.500 -0.045 0.000 2.313 180 R HA 0.012 4.352 4.340 -0.000 0.000 0.199 180 R C 1.057 177.289 176.300 -0.112 0.000 0.958 180 R CA 1.281 57.346 56.100 -0.060 0.000 1.047 180 R CB -0.063 30.209 30.300 -0.047 0.000 0.955 180 R HN 0.663 nan 8.270 nan 0.000 0.481 181 T N -5.353 109.105 114.554 -0.160 0.000 3.004 181 T HA 0.092 4.442 4.350 -0.000 0.000 0.266 181 T C 1.536 176.139 174.700 -0.163 0.000 0.986 181 T CA -0.170 61.754 62.100 -0.294 0.000 0.902 181 T CB 0.514 68.948 68.868 -0.724 0.000 1.118 181 T HN -0.151 nan 8.240 nan 0.000 0.522 182 T N 2.768 117.295 114.554 -0.046 0.000 2.778 182 T HA -0.099 4.251 4.350 -0.000 0.000 0.269 182 T C 1.638 176.283 174.700 -0.091 0.000 1.050 182 T CA 1.595 63.705 62.100 0.017 0.000 1.137 182 T CB -0.234 68.657 68.868 0.038 0.000 0.860 182 T HN 0.557 nan 8.240 nan 0.000 0.468 183 E N 0.700 120.852 120.200 -0.080 0.000 2.299 183 E HA 0.078 4.428 4.350 -0.000 0.000 0.193 183 E C 0.931 177.489 176.600 -0.070 0.000 0.998 183 E CA -0.167 56.183 56.400 -0.084 0.000 0.851 183 E CB 0.153 29.816 29.700 -0.062 0.000 0.795 183 E HN 0.189 nan 8.360 nan 0.000 0.492 184 S N 1.165 116.834 115.700 -0.051 0.000 2.509 184 S HA -0.074 4.396 4.470 -0.000 0.000 0.287 184 S C 0.973 175.575 174.600 0.003 0.000 1.248 184 S CA -0.238 57.963 58.200 0.001 0.000 1.089 184 S CB 0.903 64.142 63.200 0.065 0.000 0.900 184 S HN 0.136 nan 8.310 nan 0.000 0.496 185 Q N 4.759 124.535 119.800 -0.039 0.000 2.077 185 Q HA -0.149 4.191 4.340 -0.000 0.000 0.206 185 Q C 1.745 177.664 176.000 -0.135 0.000 0.989 185 Q CA 2.198 57.944 55.803 -0.096 0.000 0.853 185 Q CB -0.547 28.141 28.738 -0.083 0.000 0.907 185 Q HN 0.805 nan 8.270 nan 0.000 0.418 186 L N -0.076 121.088 121.223 -0.097 0.000 2.081 186 L HA -0.219 4.121 4.340 -0.000 0.000 0.212 186 L C 1.661 178.350 176.870 -0.302 0.000 1.080 186 L CA 2.225 56.942 54.840 -0.205 0.000 0.754 186 L CB -0.656 41.318 42.059 -0.142 0.000 0.893 186 L HN 0.415 nan 8.230 nan 0.000 0.433 187 H N -1.591 117.388 119.070 -0.151 0.000 2.535 187 H HA 0.116 4.671 4.556 -0.000 0.000 0.273 187 H C 2.231 177.536 175.328 -0.038 0.000 0.983 187 H CA 0.775 56.766 56.048 -0.096 0.000 1.238 187 H CB 0.083 29.838 29.762 -0.012 0.000 1.412 187 H HN 0.300 nan 8.280 nan 0.000 0.562 188 R N 0.469 120.974 120.500 0.009 0.000 2.062 188 R HA -0.056 4.284 4.340 -0.000 0.000 0.226 188 R C 1.816 178.028 176.300 -0.146 0.000 1.125 188 R CA 1.295 57.386 56.100 -0.015 0.000 0.966 188 R CB 0.030 30.235 30.300 -0.158 0.000 0.861 188 R HN 0.466 nan 8.270 nan 0.000 0.433 189 E N 0.903 120.867 120.200 -0.393 0.000 2.077 189 E HA -0.213 4.137 4.350 -0.000 0.000 0.193 189 E C 1.983 178.356 176.600 -0.378 0.000 0.989 189 E CA 0.987 57.097 56.400 -0.484 0.000 0.800 189 E CB -0.166 29.172 29.700 -0.603 0.000 0.746 189 E HN 0.119 nan 8.360 nan 0.000 0.452 190 L N 1.055 121.982 121.223 -0.494 0.000 2.042 190 L HA -0.154 4.186 4.340 -0.000 0.000 0.210 190 L C 2.236 179.018 176.870 -0.147 0.000 1.076 190 L CA 1.975 56.581 54.840 -0.389 0.000 0.749 190 L CB -0.386 41.448 42.059 -0.375 0.000 0.893 190 L HN 0.052 nan 8.230 nan 0.000 0.432 191 A N -0.885 121.894 122.820 -0.068 0.000 1.930 191 A HA -0.157 4.163 4.320 -0.000 0.000 0.217 191 A C 2.359 179.948 177.584 0.008 0.000 1.175 191 A CA 1.430 53.450 52.037 -0.028 0.000 0.627 191 A CB -1.065 17.985 19.000 0.085 0.000 0.815 191 A HN 0.653 nan 8.150 nan 0.000 0.443 192 S N -1.140 114.610 115.700 0.083 0.000 2.595 192 S HA 0.198 4.668 4.470 -0.000 0.000 0.235 192 S C 1.215 175.870 174.600 0.092 0.000 0.974 192 S CA 1.030 59.318 58.200 0.147 0.000 0.942 192 S CB -0.315 63.100 63.200 0.357 0.000 0.766 192 S HN 0.788 nan 8.310 nan 0.000 0.536 193 G N 0.132 108.955 108.800 0.038 0.000 3.815 193 G HA2 0.398 4.358 3.960 -0.000 0.000 0.265 193 G HA3 0.398 4.358 3.960 -0.000 0.000 0.265 193 G C 0.017 174.854 174.900 -0.105 0.000 1.026 193 G CA -0.482 44.628 45.100 0.017 0.000 0.868 193 G HN 0.406 nan 8.290 nan 0.000 0.476 194 L N 1.191 122.280 121.223 -0.223 0.000 2.436 194 L HA 0.253 4.593 4.340 -0.000 0.000 0.265 194 L C 1.026 177.553 176.870 -0.572 0.000 1.168 194 L CA -0.357 54.173 54.840 -0.517 0.000 0.815 194 L CB 1.577 43.163 42.059 -0.788 0.000 1.109 194 L HN -0.020 nan 8.230 nan 0.000 0.462 195 S N 1.946 117.230 115.700 -0.693 0.000 2.743 195 S HA 0.233 4.703 4.470 -0.000 0.000 0.230 195 S C -0.428 174.064 174.600 -0.181 0.000 0.950 195 S CA -0.157 57.844 58.200 -0.332 0.000 0.976 195 S CB -0.696 62.436 63.200 -0.114 0.000 0.779 195 S HN 0.454 nan 8.310 nan 0.000 0.487 196 F N -1.873 118.111 119.950 0.058 0.000 2.789 196 F HA 0.685 5.212 4.527 0.000 0.000 0.319 196 F C -3.524 172.355 175.800 0.131 0.000 1.168 196 F CA -3.414 54.649 58.000 0.104 0.000 0.934 196 F CB -0.188 38.857 39.000 0.075 0.000 1.375 196 F HN -0.355 nan 8.300 nan 0.000 0.480 197 P HA 0.360 nan 4.420 nan 0.000 0.276 197 P C -1.059 176.451 177.300 0.351 0.000 1.230 197 P CA -0.218 63.181 63.100 0.499 0.000 0.776 197 P CB 1.328 33.385 31.700 0.596 0.000 0.888 198 V N 3.612 123.585 119.914 0.098 0.000 2.448 198 V HA 0.605 4.725 4.120 -0.000 0.000 0.295 198 V C 0.681 176.363 176.094 -0.688 0.000 1.025 198 V CA -0.445 61.666 62.300 -0.315 0.000 0.859 198 V CB 1.728 33.321 31.823 -0.383 0.000 0.988 198 V HN 0.698 nan 8.190 nan 0.000 0.431 199 G N 3.647 111.924 108.800 -0.872 0.000 2.322 199 G HA2 0.614 4.574 3.960 -0.000 0.000 0.309 199 G HA3 0.614 4.574 3.960 -0.000 0.000 0.309 199 G C -1.092 173.414 174.900 -0.657 0.000 1.121 199 G CA -0.240 44.208 45.100 -1.087 0.000 0.886 199 G HN 0.398 nan 8.290 nan 0.000 0.447 200 F N 1.588 121.368 119.950 -0.282 0.000 2.415 200 F HA 0.383 4.910 4.527 0.000 0.000 0.348 200 F C 0.987 176.745 175.800 -0.070 0.000 1.119 200 F CA -0.558 57.364 58.000 -0.130 0.000 1.069 200 F CB 1.901 40.849 39.000 -0.088 0.000 1.124 200 F HN 0.180 nan 8.300 nan 0.000 0.472 201 K N 3.573 124.048 120.400 0.125 0.000 2.185 201 K HA 0.179 4.499 4.320 -0.000 0.000 0.271 201 K C 0.192 176.840 176.600 0.080 0.000 1.013 201 K CA -0.769 55.565 56.287 0.078 0.000 0.943 201 K CB 0.669 33.182 32.500 0.023 0.000 0.998 201 K HN 0.676 nan 8.250 nan 0.000 0.468 202 N N 0.405 119.146 118.700 0.068 0.000 2.415 202 N HA -0.014 4.726 4.740 -0.000 0.000 0.248 202 N C 0.273 175.803 175.510 0.033 0.000 1.271 202 N CA -0.371 52.710 53.050 0.052 0.000 0.913 202 N CB 0.321 38.843 38.487 0.058 0.000 1.129 202 N HN 0.562 nan 8.380 nan 0.000 0.444 203 G N -0.360 108.452 108.800 0.020 0.000 2.464 203 G HA2 -0.028 3.932 3.960 -0.000 0.000 0.231 203 G HA3 -0.028 3.932 3.960 -0.000 0.000 0.231 203 G C 1.265 176.176 174.900 0.018 0.000 1.267 203 G CA 0.202 45.308 45.100 0.010 0.000 0.863 203 G HN 0.757 nan 8.290 nan 0.000 0.559 204 T N -1.432 113.130 114.554 0.013 0.000 3.098 204 T HA -0.095 4.255 4.350 -0.000 0.000 0.266 204 T C 1.062 175.776 174.700 0.024 0.000 1.145 204 T CA 1.275 63.387 62.100 0.022 0.000 1.092 204 T CB -0.013 68.866 68.868 0.018 0.000 0.908 204 T HN 0.633 nan 8.240 nan 0.000 0.526 205 D N 0.455 120.866 120.400 0.019 0.000 2.587 205 D HA 0.265 4.905 4.640 -0.000 0.000 0.233 205 D C 1.491 177.804 176.300 0.022 0.000 1.213 205 D CA 0.088 54.099 54.000 0.018 0.000 0.827 205 D CB -0.411 40.396 40.800 0.011 0.000 1.006 205 D HN 0.430 nan 8.370 nan 0.000 0.490 206 G N 1.325 110.143 108.800 0.030 0.000 2.270 206 G HA2 -0.358 3.602 3.960 -0.000 0.000 0.268 206 G HA3 -0.358 3.602 3.960 -0.000 0.000 0.268 206 G C 0.666 175.584 174.900 0.031 0.000 0.982 206 G CA 1.014 46.135 45.100 0.035 0.000 0.628 206 G HN 0.679 nan 8.290 nan 0.000 0.544 207 T N -1.348 113.219 114.554 0.022 0.000 2.913 207 T HA 0.557 4.907 4.350 -0.000 0.000 0.297 207 T C 1.050 175.764 174.700 0.022 0.000 1.029 207 T CA 0.177 62.288 62.100 0.019 0.000 1.104 207 T CB 2.089 70.962 68.868 0.009 0.000 0.964 207 T HN 0.668 nan 8.240 nan 0.000 0.532 208 L N 1.346 122.584 121.223 0.024 0.000 2.693 208 L HA 0.352 4.692 4.340 -0.000 0.000 0.235 208 L C 1.504 178.384 176.870 0.017 0.000 1.127 208 L CA 0.551 55.409 54.840 0.030 0.000 0.914 208 L CB -0.705 41.379 42.059 0.041 0.000 1.193 208 L HN 0.604 nan 8.230 nan 0.000 0.502 209 N N -0.258 118.445 118.700 0.005 0.000 2.106 209 N HA -0.168 4.572 4.740 -0.000 0.000 0.188 209 N C 1.940 177.432 175.510 -0.029 0.000 1.029 209 N CA 1.958 55.003 53.050 -0.008 0.000 0.848 209 N CB -0.610 37.871 38.487 -0.009 0.000 1.007 209 N HN 0.335 nan 8.380 nan 0.000 0.423 210 V N -1.382 118.510 119.914 -0.036 0.000 2.392 210 V HA -0.091 4.029 4.120 -0.000 0.000 0.249 210 V C 2.083 178.111 176.094 -0.111 0.000 1.059 210 V CA 1.819 64.077 62.300 -0.069 0.000 1.051 210 V CB -1.302 30.487 31.823 -0.057 0.000 0.658 210 V HN 0.287 nan 8.190 nan 0.000 0.455 211 A N -0.080 122.701 122.820 -0.064 0.000 1.968 211 A HA 0.033 4.353 4.320 -0.000 0.000 0.217 211 A C 2.321 179.854 177.584 -0.085 0.000 1.169 211 A CA 1.652 53.648 52.037 -0.067 0.000 0.638 211 A CB -0.598 18.433 19.000 0.053 0.000 0.812 211 A HN 0.426 nan 8.150 nan 0.000 0.446 212 V N 0.612 120.502 119.914 -0.039 0.000 2.548 212 V HA -0.172 3.948 4.120 -0.000 0.000 0.249 212 V C 1.839 177.896 176.094 -0.061 0.000 1.055 212 V CA 2.078 64.370 62.300 -0.014 0.000 1.065 212 V CB -0.559 31.270 31.823 0.011 0.000 0.681 212 V HN 0.524 nan 8.190 nan 0.000 0.462 213 D N 0.385 120.723 120.400 -0.104 0.000 2.194 213 D HA -0.033 4.607 4.640 -0.000 0.000 0.204 213 D C 2.207 178.375 176.300 -0.220 0.000 0.964 213 D CA 1.333 55.259 54.000 -0.124 0.000 0.846 213 D CB -0.045 40.689 40.800 -0.109 0.000 0.962 213 D HN 0.446 nan 8.370 nan 0.000 0.490 214 A N 0.828 123.407 122.820 -0.402 0.000 1.858 214 A HA -0.178 4.142 4.320 -0.000 0.000 0.216 214 A C 2.546 179.743 177.584 -0.645 0.000 1.190 214 A CA 1.198 52.753 52.037 -0.803 0.000 0.617 214 A CB -1.017 16.980 19.000 -1.672 0.000 0.827 214 A HN 0.319 nan 8.150 nan 0.000 0.443 215 C N -0.688 118.382 119.300 -0.384 0.000 2.413 215 C HA -0.134 4.326 4.460 -0.000 0.000 0.276 215 C C 2.948 177.979 174.990 0.068 0.000 1.248 215 C CA 1.187 60.231 59.018 0.042 0.000 1.742 215 C CB -1.197 26.632 27.740 0.149 0.000 2.017 215 C HN 0.597 nan 8.230 nan 0.000 0.481 216 Q N 0.781 120.589 119.800 0.013 0.000 2.030 216 Q HA -0.155 4.185 4.340 -0.000 0.000 0.204 216 Q C 2.570 178.634 176.000 0.106 0.000 0.986 216 Q CA 2.159 58.001 55.803 0.065 0.000 0.843 216 Q CB -0.927 27.818 28.738 0.011 0.000 0.904 216 Q HN 0.736 nan 8.270 nan 0.000 0.420 217 A N 1.254 124.084 122.820 0.017 0.000 1.858 217 A HA -0.080 4.240 4.320 -0.000 0.000 0.216 217 A C 2.343 180.096 177.584 0.282 0.000 1.190 217 A CA 2.080 54.163 52.037 0.078 0.000 0.617 217 A CB -0.863 18.120 19.000 -0.027 0.000 0.827 217 A HN 0.385 nan 8.150 nan 0.000 0.443 218 A N -0.413 122.524 122.820 0.196 0.000 2.131 218 A HA 0.155 4.475 4.320 -0.000 0.000 0.220 218 A C 2.285 180.019 177.584 0.249 0.000 1.158 218 A CA 1.895 54.092 52.037 0.266 0.000 0.665 218 A CB -0.751 18.448 19.000 0.331 0.000 0.795 218 A HN 1.066 nan 8.150 nan 0.000 0.460 219 A N -1.074 121.893 122.820 0.244 0.000 2.014 219 A HA 0.135 4.455 4.320 -0.000 0.000 0.218 219 A C 1.084 178.730 177.584 0.104 0.000 1.163 219 A CA 0.652 52.789 52.037 0.167 0.000 0.652 219 A CB -0.402 18.696 19.000 0.164 0.000 0.808 219 A HN 0.603 nan 8.150 nan 0.000 0.449 220 H N -0.717 118.362 119.070 0.015 0.000 2.534 220 H HA 0.466 5.022 4.556 -0.000 0.000 0.364 220 H C 0.480 175.663 175.328 -0.241 0.000 1.328 220 H CA 0.176 56.151 56.048 -0.122 0.000 1.415 220 H CB 0.601 30.248 29.762 -0.192 0.000 1.573 220 H HN 0.172 nan 8.280 nan 0.000 0.601 221 S N 0.740 116.339 115.700 -0.167 0.000 2.525 221 S HA 0.239 4.709 4.470 -0.000 0.000 0.278 221 S C -0.895 173.515 174.600 -0.316 0.000 1.234 221 S CA -0.593 57.520 58.200 -0.145 0.000 1.058 221 S CB 0.000 63.172 63.200 -0.048 0.000 0.983 221 S HN 0.522 nan 8.310 nan 0.000 0.495 222 H N 2.321 121.494 119.070 0.170 0.000 2.834 222 H HA 0.378 4.934 4.556 -0.000 0.000 0.369 222 H C -1.143 174.315 175.328 0.217 0.000 1.174 222 H CA -0.557 55.626 56.048 0.226 0.000 1.165 222 H CB 1.432 31.335 29.762 0.234 0.000 1.820 222 H HN 0.704 nan 8.280 nan 0.000 0.558 223 H N 1.422 120.660 119.070 0.281 0.000 2.786 223 H HA 0.243 4.799 4.556 0.000 0.000 0.284 223 H C -0.831 174.619 175.328 0.204 0.000 1.104 223 H CA -0.420 55.709 56.048 0.135 0.000 1.339 223 H CB 0.059 29.863 29.762 0.069 0.000 1.427 223 H HN 0.377 nan 8.280 nan 0.000 0.497 224 F N -0.027 119.956 119.950 0.055 0.000 2.654 224 F HA 0.647 5.174 4.527 -0.000 0.000 0.334 224 F C -0.856 174.945 175.800 0.003 0.000 1.078 224 F CA -1.541 56.478 58.000 0.032 0.000 0.986 224 F CB 1.369 40.370 39.000 0.001 0.000 1.362 224 F HN 0.062 nan 8.300 nan 0.000 0.498 225 M N 2.024 121.753 119.600 0.215 0.000 2.080 225 M HA 0.550 5.030 4.480 -0.000 0.000 0.350 225 M C 0.059 176.462 176.300 0.171 0.000 1.173 225 M CA -0.127 55.219 55.300 0.076 0.000 1.052 225 M CB 0.988 33.636 32.600 0.079 0.000 1.577 225 M HN 0.985 nan 8.290 nan 0.000 0.455 226 G N 1.806 110.612 108.800 0.010 0.000 3.176 226 G HA2 0.775 4.735 3.960 -0.000 0.000 0.272 226 G HA3 0.775 4.735 3.960 -0.000 0.000 0.272 226 G C -1.309 173.603 174.900 0.021 0.000 1.349 226 G CA -0.605 44.556 45.100 0.102 0.000 0.953 226 G HN 0.634 nan 8.290 nan 0.000 0.559 227 V N -1.111 118.822 119.914 0.031 0.000 2.680 227 V HA 0.833 4.953 4.120 -0.000 0.000 0.309 227 V C 0.431 176.511 176.094 -0.025 0.000 1.052 227 V CA 0.167 62.472 62.300 0.008 0.000 0.908 227 V CB 1.091 32.936 31.823 0.035 0.000 1.001 227 V HN 1.241 nan 8.190 nan 0.000 0.431 228 T N 1.445 115.978 114.554 -0.035 0.000 2.732 228 T HA 0.349 4.699 4.350 -0.000 0.000 0.287 228 T C 0.927 175.585 174.700 -0.070 0.000 0.993 228 T CA -0.379 61.686 62.100 -0.059 0.000 0.966 228 T CB 0.594 69.433 68.868 -0.049 0.000 1.047 228 T HN 0.710 nan 8.240 nan 0.000 0.527 229 K N -0.218 120.115 120.400 -0.111 0.000 2.360 229 K HA -0.088 4.232 4.320 -0.000 0.000 0.201 229 K C 1.241 177.820 176.600 -0.034 0.000 1.046 229 K CA 1.209 57.412 56.287 -0.139 0.000 0.945 229 K CB -0.422 31.968 32.500 -0.183 0.000 0.750 229 K HN 0.733 nan 8.250 nan 0.000 0.464 230 H N -0.615 118.403 119.070 -0.087 0.000 2.524 230 H HA 0.115 4.671 4.556 -0.000 0.000 0.299 230 H C 0.646 175.945 175.328 -0.048 0.000 1.074 230 H CA -0.094 55.917 56.048 -0.063 0.000 1.115 230 H CB 0.256 29.989 29.762 -0.047 0.000 1.522 230 H HN 0.331 nan 8.280 nan 0.000 0.543 231 G N 1.119 109.950 108.800 0.052 0.000 2.212 231 G HA2 -0.296 3.664 3.960 -0.000 0.000 0.267 231 G HA3 -0.296 3.664 3.960 -0.000 0.000 0.267 231 G C 0.083 175.002 174.900 0.032 0.000 1.002 231 G CA 0.599 45.721 45.100 0.037 0.000 0.729 231 G HN 0.258 nan 8.290 nan 0.000 0.517 232 V N 0.313 120.245 119.914 0.030 0.000 2.513 232 V HA 0.784 4.904 4.120 -0.000 0.000 0.299 232 V C 0.831 176.927 176.094 0.004 0.000 1.035 232 V CA -0.563 61.746 62.300 0.016 0.000 0.889 232 V CB 1.735 33.570 31.823 0.019 0.000 0.988 232 V HN 1.012 nan 8.190 nan 0.000 0.440 233 A N 3.585 126.406 122.820 0.002 0.000 2.488 233 A HA 0.745 5.065 4.320 -0.000 0.000 0.249 233 A C 0.300 177.872 177.584 -0.020 0.000 1.083 233 A CA 0.526 52.561 52.037 -0.002 0.000 0.768 233 A CB 0.041 19.044 19.000 0.004 0.000 1.017 233 A HN 1.585 nan 8.150 nan 0.000 0.496 234 A N 2.364 125.159 122.820 -0.041 0.000 2.606 234 A HA 0.633 4.953 4.320 -0.000 0.000 0.293 234 A C -0.565 176.954 177.584 -0.109 0.000 1.082 234 A CA -0.652 51.345 52.037 -0.066 0.000 0.685 234 A CB 0.690 19.644 19.000 -0.077 0.000 1.284 234 A HN 0.762 nan 8.150 nan 0.000 0.408 235 I N 2.587 123.093 120.570 -0.106 0.000 2.389 235 I HA 0.148 4.318 4.170 -0.000 0.000 0.295 235 I C 0.209 176.161 176.117 -0.276 0.000 1.117 235 I CA 0.318 61.534 61.300 -0.140 0.000 1.317 235 I CB 0.329 38.299 38.000 -0.049 0.000 1.431 235 I HN 0.560 nan 8.210 nan 0.000 0.521 236 T N 4.430 118.688 114.554 -0.493 0.000 2.889 236 T HA 0.293 4.643 4.350 -0.000 0.000 0.291 236 T C 0.261 174.536 174.700 -0.709 0.000 0.995 236 T CA -0.297 61.399 62.100 -0.673 0.000 1.092 236 T CB 1.075 69.278 68.868 -1.108 0.000 0.954 236 T HN 0.472 nan 8.240 nan 0.000 0.506 237 T N 2.816 117.048 114.554 -0.537 0.000 2.881 237 T HA 0.525 4.875 4.350 -0.000 0.000 0.291 237 T C 0.267 174.828 174.700 -0.231 0.000 0.990 237 T CA -0.894 60.899 62.100 -0.512 0.000 0.976 237 T CB 1.181 69.697 68.868 -0.587 0.000 0.970 237 T HN 0.777 nan 8.240 nan 0.000 0.438 238 T N 0.369 114.879 114.554 -0.073 0.000 2.934 238 T HA 0.488 4.838 4.350 -0.000 0.000 0.283 238 T C 1.150 175.851 174.700 0.002 0.000 1.005 238 T CA -0.921 61.191 62.100 0.021 0.000 1.041 238 T CB 2.144 71.116 68.868 0.173 0.000 1.042 238 T HN 0.464 nan 8.240 nan 0.000 0.505 239 K N 0.583 120.978 120.400 -0.009 0.000 2.137 239 K HA 0.340 4.660 4.320 -0.000 0.000 0.202 239 K C 0.791 177.376 176.600 -0.024 0.000 1.052 239 K CA 0.759 57.030 56.287 -0.027 0.000 0.961 239 K CB -0.419 32.057 32.500 -0.041 0.000 0.741 239 K HN 1.134 nan 8.250 nan 0.000 0.452 240 G N 0.987 109.789 108.800 0.004 0.000 2.885 240 G HA2 -0.150 3.810 3.960 -0.000 0.000 0.685 240 G HA3 -0.150 3.810 3.960 -0.000 0.000 0.685 240 G C -1.726 173.170 174.900 -0.008 0.000 1.216 240 G CA -0.819 44.293 45.100 0.021 0.000 0.790 240 G HN 0.220 nan 8.290 nan 0.000 0.631 241 N N 0.960 119.675 118.700 0.025 0.000 2.424 241 N HA 0.377 5.117 4.740 -0.000 0.000 0.271 241 N C 1.060 176.573 175.510 0.005 0.000 0.985 241 N CA -0.368 52.669 53.050 -0.022 0.000 0.921 241 N CB 1.478 39.970 38.487 0.007 0.000 1.149 241 N HN 0.712 nan 8.380 nan 0.000 0.492 242 E N 2.907 123.047 120.200 -0.100 0.000 2.476 242 E HA -0.002 4.348 4.350 -0.000 0.000 0.196 242 E C -0.461 176.251 176.600 0.186 0.000 1.029 242 E CA 0.315 56.718 56.400 0.005 0.000 0.896 242 E CB -0.483 29.198 29.700 -0.031 0.000 1.012 242 E HN 0.658 nan 8.360 nan 0.000 0.475 243 H N 0.031 119.192 119.070 0.150 0.000 2.507 243 H HA 0.348 4.904 4.556 -0.000 0.000 0.281 243 H C -0.682 174.825 175.328 0.299 0.000 1.160 243 H CA -0.767 55.407 56.048 0.210 0.000 0.981 243 H CB 0.150 30.028 29.762 0.192 0.000 1.665 243 H HN 0.070 nan 8.280 nan 0.000 0.554 244 C N 2.379 121.904 119.300 0.375 0.000 2.273 244 C HA 0.382 4.842 4.460 -0.000 0.000 0.328 244 C C 0.038 175.266 174.990 0.397 0.000 1.275 244 C CA -0.830 58.373 59.018 0.308 0.000 1.704 244 C CB -1.428 26.511 27.740 0.331 0.000 2.326 244 C HN 0.544 nan 8.230 nan 0.000 0.517 245 F N 1.638 121.725 119.950 0.229 0.000 2.639 245 F HA 0.896 5.422 4.527 -0.000 0.000 0.339 245 F C -0.560 175.377 175.800 0.229 0.000 1.071 245 F CA -1.488 56.635 58.000 0.204 0.000 0.994 245 F CB 0.153 39.248 39.000 0.158 0.000 1.341 245 F HN 0.181 nan 8.300 nan 0.000 0.498 246 V N 2.252 122.397 119.914 0.385 0.000 2.539 246 V HA 0.421 4.541 4.120 -0.000 0.000 0.292 246 V C -0.015 176.255 176.094 0.293 0.000 1.045 246 V CA -0.701 61.752 62.300 0.255 0.000 0.945 246 V CB 1.513 33.458 31.823 0.203 0.000 0.993 246 V HN 0.603 nan 8.190 nan 0.000 0.464 247 I N 5.083 125.768 120.570 0.193 0.000 2.433 247 I HA 0.418 4.588 4.170 -0.000 0.000 0.292 247 I C -0.648 175.554 176.117 0.142 0.000 1.001 247 I CA -0.504 60.910 61.300 0.191 0.000 1.119 247 I CB 1.766 39.855 38.000 0.148 0.000 1.289 247 I HN 0.320 nan 8.210 nan 0.000 0.438 248 L N 6.931 128.242 121.223 0.147 0.000 2.264 248 L HA 0.407 4.747 4.340 -0.000 0.000 0.289 248 L C 0.289 177.237 176.870 0.131 0.000 1.044 248 L CA -0.467 54.453 54.840 0.134 0.000 0.807 248 L CB 0.729 42.876 42.059 0.148 0.000 1.192 248 L HN 0.680 nan 8.230 nan 0.000 0.425 249 R N 1.461 122.025 120.500 0.107 0.000 2.616 249 R HA 0.486 4.826 4.340 -0.000 0.000 0.427 249 R C 0.380 176.750 176.300 0.117 0.000 1.030 249 R CA -0.111 56.048 56.100 0.099 0.000 1.133 249 R CB 0.170 30.481 30.300 0.019 0.000 1.444 249 R HN 0.635 nan 8.270 nan 0.000 0.578 250 G N -0.647 108.231 108.800 0.130 0.000 2.645 250 G HA2 0.166 4.126 3.960 -0.000 0.000 0.246 250 G HA3 0.166 4.126 3.960 -0.000 0.000 0.246 250 G C 0.240 175.192 174.900 0.088 0.000 1.322 250 G CA -0.028 45.146 45.100 0.123 0.000 0.898 250 G HN 1.084 nan 8.290 nan 0.000 0.573 251 G N -1.804 107.044 108.800 0.079 0.000 2.513 251 G HA2 0.531 4.491 3.960 -0.000 0.000 0.182 251 G HA3 0.531 4.491 3.960 -0.000 0.000 0.182 251 G C -0.276 174.655 174.900 0.051 0.000 1.190 251 G CA 0.315 45.450 45.100 0.060 0.000 0.987 251 G HN 0.882 nan 8.290 nan 0.000 0.479 255 T N -1.206 113.385 114.554 0.061 0.000 2.801 255 T HA 0.463 4.813 4.350 -0.000 0.000 0.324 255 T C 0.515 175.260 174.700 0.075 0.000 1.088 255 T CA 0.994 63.164 62.100 0.117 0.000 0.975 255 T CB 0.943 69.937 68.868 0.211 0.000 1.316 255 T HN 1.622 nan 8.240 nan 0.000 0.533 256 N N -1.489 117.289 118.700 0.130 0.000 2.381 256 N HA 0.031 4.771 4.740 -0.000 0.000 0.248 256 N C -0.389 175.194 175.510 0.122 0.000 1.430 256 N CA -0.577 52.513 53.050 0.068 0.000 0.993 256 N CB -1.318 37.218 38.487 0.081 0.000 1.352 256 N HN 0.855 nan 8.380 nan 0.000 0.520 257 Y N -0.991 119.333 120.300 0.040 0.000 2.485 257 Y HA 0.434 4.984 4.550 -0.000 0.000 0.260 257 Y C -0.299 175.613 175.900 0.021 0.000 1.173 257 Y CA -1.113 57.013 58.100 0.044 0.000 1.252 257 Y CB -0.013 38.475 38.460 0.047 0.000 1.123 257 Y HN 0.024 nan 8.280 nan 0.000 0.524 258 D N 0.871 121.068 120.400 -0.339 0.000 2.329 258 D HA 0.198 4.838 4.640 -0.000 0.000 0.246 258 D C 1.124 177.368 176.300 -0.093 0.000 1.111 258 D CA 0.242 54.083 54.000 -0.265 0.000 0.941 258 D CB 2.114 42.731 40.800 -0.305 0.000 1.169 258 D HN 0.223 nan 8.370 nan 0.000 0.441 259 A N 1.728 124.512 122.820 -0.061 0.000 1.986 259 A HA -0.263 4.057 4.320 -0.000 0.000 0.220 259 A C 2.098 179.669 177.584 -0.023 0.000 1.171 259 A CA 1.890 53.913 52.037 -0.024 0.000 0.640 259 A CB -0.677 18.311 19.000 -0.020 0.000 0.811 259 A HN 0.734 nan 8.150 nan 0.000 0.451 260 K N -0.724 119.652 120.400 -0.041 0.000 2.148 260 K HA -0.064 4.256 4.320 -0.000 0.000 0.204 260 K C 2.159 178.746 176.600 -0.022 0.000 1.050 260 K CA 1.440 57.708 56.287 -0.031 0.000 0.942 260 K CB -0.128 32.347 32.500 -0.042 0.000 0.724 260 K HN 0.418 nan 8.250 nan 0.000 0.446 261 S N -0.047 115.634 115.700 -0.031 0.000 2.371 261 S HA -0.045 4.425 4.470 -0.000 0.000 0.221 261 S C 1.784 176.394 174.600 0.016 0.000 1.036 261 S CA 0.697 58.891 58.200 -0.009 0.000 0.965 261 S CB 0.078 63.267 63.200 -0.018 0.000 0.845 261 S HN 0.105 nan 8.310 nan 0.000 0.475 262 V N 2.179 122.106 119.914 0.023 0.000 2.392 262 V HA -0.213 3.907 4.120 -0.000 0.000 0.249 262 V C 2.554 178.667 176.094 0.033 0.000 1.059 262 V CA 1.736 64.062 62.300 0.042 0.000 1.051 262 V CB -1.004 30.848 31.823 0.049 0.000 0.658 262 V HN 0.522 nan 8.190 nan 0.000 0.455 263 A N -0.478 122.354 122.820 0.019 0.000 1.902 263 A HA -0.252 4.068 4.320 -0.000 0.000 0.217 263 A C 2.121 179.716 177.584 0.018 0.000 1.181 263 A CA 1.918 53.964 52.037 0.016 0.000 0.623 263 A CB -0.441 18.563 19.000 0.007 0.000 0.818 263 A HN 0.630 nan 8.150 nan 0.000 0.443 264 E N -0.410 119.800 120.200 0.016 0.000 2.274 264 E HA 0.048 4.398 4.350 -0.000 0.000 0.194 264 E C 2.148 178.764 176.600 0.026 0.000 0.996 264 E CA 0.587 56.997 56.400 0.017 0.000 0.840 264 E CB -0.174 29.534 29.700 0.012 0.000 0.772 264 E HN 0.642 nan 8.360 nan 0.000 0.491 265 A N 1.748 124.589 122.820 0.035 0.000 1.832 265 A HA -0.165 4.155 4.320 -0.000 0.000 0.214 265 A C 1.895 179.507 177.584 0.047 0.000 1.204 265 A CA 1.186 53.251 52.037 0.047 0.000 0.606 265 A CB -0.266 18.770 19.000 0.061 0.000 0.849 265 A HN 0.004 nan 8.150 nan 0.000 0.445 266 K N 0.134 120.561 120.400 0.046 0.000 2.173 266 K HA -0.203 4.117 4.320 -0.000 0.000 0.207 266 K C 2.150 178.773 176.600 0.037 0.000 1.046 266 K CA 1.203 57.516 56.287 0.044 0.000 0.929 266 K CB -0.427 32.095 32.500 0.037 0.000 0.720 266 K HN 0.486 nan 8.250 nan 0.000 0.453 267 A N 1.675 124.514 122.820 0.031 0.000 1.834 267 A HA -0.272 4.048 4.320 -0.000 0.000 0.216 267 A C 2.045 179.646 177.584 0.029 0.000 1.203 267 A CA 1.642 53.695 52.037 0.026 0.000 0.621 267 A CB -0.693 18.320 19.000 0.021 0.000 0.841 267 A HN 0.338 nan 8.150 nan 0.000 0.446 268 Q N -0.455 119.364 119.800 0.031 0.000 2.308 268 Q HA -0.056 4.284 4.340 -0.000 0.000 0.209 268 Q C -0.063 175.960 176.000 0.039 0.000 0.985 268 Q CA 0.275 56.097 55.803 0.032 0.000 0.881 268 Q CB -0.512 28.245 28.738 0.031 0.000 0.917 268 Q HN 0.594 nan 8.270 nan 0.000 0.443 269 L N 2.603 123.855 121.223 0.048 0.000 2.418 269 L HA 0.170 4.510 4.340 -0.000 0.000 0.274 269 L C -2.074 174.827 176.870 0.051 0.000 1.135 269 L CA -1.730 53.145 54.840 0.058 0.000 0.870 269 L CB 0.109 42.210 42.059 0.070 0.000 1.154 269 L HN -0.122 nan 8.230 nan 0.000 0.462 270 P HA 0.126 nan 4.420 nan 0.000 0.274 270 P C -0.551 176.780 177.300 0.051 0.000 1.237 270 P CA -0.496 62.633 63.100 0.047 0.000 0.793 270 P CB 0.661 32.390 31.700 0.048 0.000 0.977 271 A N 1.755 124.601 122.820 0.043 0.000 2.584 271 A HA 0.349 4.669 4.320 -0.000 0.000 0.239 271 A C 1.447 179.061 177.584 0.050 0.000 1.043 271 A CA 0.913 52.975 52.037 0.042 0.000 0.756 271 A CB -1.619 17.401 19.000 0.035 0.000 0.963 271 A HN 0.916 nan 8.150 nan 0.000 0.511 272 G N 2.120 110.951 108.800 0.051 0.000 2.143 272 G HA2 -0.197 3.763 3.960 -0.000 0.000 0.249 272 G HA3 -0.197 3.763 3.960 -0.000 0.000 0.249 272 G C 0.462 175.408 174.900 0.077 0.000 0.981 272 G CA 0.399 45.534 45.100 0.059 0.000 0.665 272 G HN 1.194 nan 8.290 nan 0.000 0.528 273 S N 0.529 116.277 115.700 0.080 0.000 2.593 273 S HA 0.416 4.886 4.470 -0.000 0.000 0.269 273 S C 0.744 175.408 174.600 0.105 0.000 1.334 273 S CA -0.502 57.761 58.200 0.105 0.000 1.015 273 S CB 0.675 63.937 63.200 0.102 0.000 0.912 273 S HN 0.463 nan 8.310 nan 0.000 0.541 274 N N 0.653 119.438 118.700 0.141 0.000 2.463 274 N HA 0.254 4.994 4.740 -0.000 0.000 0.270 274 N C 0.445 176.007 175.510 0.086 0.000 1.205 274 N CA -0.186 52.931 53.050 0.110 0.000 0.974 274 N CB 0.488 39.068 38.487 0.155 0.000 1.197 274 N HN 0.705 nan 8.380 nan 0.000 0.504 275 G N 0.631 109.435 108.800 0.006 0.000 2.353 275 G HA2 0.166 4.126 3.960 -0.000 0.000 0.239 275 G HA3 0.166 4.126 3.960 -0.000 0.000 0.239 275 G C 0.667 175.583 174.900 0.025 0.000 1.295 275 G CA -0.238 44.858 45.100 -0.006 0.000 0.884 275 G HN 0.410 nan 8.290 nan 0.000 0.537 276 L N 0.974 122.245 121.223 0.080 0.000 2.483 276 L HA 0.218 4.558 4.340 -0.000 0.000 0.277 276 L C 0.777 177.719 176.870 0.121 0.000 1.248 276 L CA 0.273 55.199 54.840 0.144 0.000 0.825 276 L CB 0.437 42.569 42.059 0.122 0.000 1.096 276 L HN 0.509 nan 8.230 nan 0.000 0.512 277 M N 1.939 121.664 119.600 0.207 0.000 2.393 277 M HA 0.491 4.971 4.480 -0.000 0.000 0.299 277 M C -1.459 174.933 176.300 0.152 0.000 1.103 277 M CA -0.594 54.805 55.300 0.165 0.000 0.910 277 M CB 1.794 34.590 32.600 0.327 0.000 1.659 277 M HN 0.276 nan 8.290 nan 0.000 0.445 278 I N 3.398 124.035 120.570 0.111 0.000 2.354 278 I HA 0.307 4.477 4.170 -0.000 0.000 0.292 278 I C -0.588 175.592 176.117 0.105 0.000 0.989 278 I CA -0.349 61.045 61.300 0.156 0.000 1.188 278 I CB 1.292 39.440 38.000 0.248 0.000 1.342 278 I HN 0.638 nan 8.210 nan 0.000 0.457 279 D N 5.846 126.323 120.400 0.128 0.000 2.313 279 D HA 0.103 4.743 4.640 -0.000 0.000 0.239 279 D C 0.508 176.934 176.300 0.211 0.000 1.142 279 D CA -0.153 53.908 54.000 0.102 0.000 0.847 279 D CB 0.717 41.570 40.800 0.088 0.000 1.082 279 D HN 0.219 nan 8.370 nan 0.000 0.480 280 Y N 1.490 121.773 120.300 -0.029 0.000 2.632 280 Y HA 0.084 4.634 4.550 -0.000 0.000 0.301 280 Y C 1.120 176.979 175.900 -0.068 0.000 1.172 280 Y CA -0.077 57.955 58.100 -0.113 0.000 1.328 280 Y CB -0.224 38.176 38.460 -0.100 0.000 1.016 280 Y HN 0.159 nan 8.280 nan 0.000 0.529 281 S N -2.582 113.240 115.700 0.204 0.000 2.874 281 S HA 0.564 5.034 4.470 -0.000 0.000 0.318 281 S C -0.600 174.165 174.600 0.274 0.000 1.109 281 S CA -0.345 57.949 58.200 0.157 0.000 0.878 281 S CB 1.563 64.783 63.200 0.033 0.000 1.307 281 S HN 0.422 nan 8.310 nan 0.000 0.592 282 H N 0.195 119.289 119.070 0.040 0.000 1.452 282 H HA -0.211 4.345 4.556 0.000 0.000 0.090 282 H C 1.509 176.867 175.328 0.049 0.000 0.624 282 H CA 1.275 57.348 56.048 0.042 0.000 1.901 282 H CB -1.647 28.140 29.762 0.041 0.000 2.257 282 H HN 0.737 nan 8.280 nan 0.000 0.961 283 G N -0.149 108.788 108.800 0.228 0.000 2.443 283 G HA2 -0.212 3.748 3.960 -0.000 0.000 0.219 283 G HA3 -0.212 3.748 3.960 -0.000 0.000 0.219 283 G C 1.091 176.076 174.900 0.142 0.000 1.131 283 G CA 1.116 46.304 45.100 0.146 0.000 0.775 283 G HN 0.523 nan 8.290 nan 0.000 0.547 284 N N 0.301 119.089 118.700 0.148 0.000 2.398 284 N HA 0.005 4.745 4.740 -0.000 0.000 0.188 284 N C 1.622 177.148 175.510 0.026 0.000 1.122 284 N CA 0.882 54.010 53.050 0.130 0.000 0.866 284 N CB 0.519 39.056 38.487 0.083 0.000 0.970 284 N HN 0.436 nan 8.380 nan 0.000 0.462 285 S N -0.441 115.285 115.700 0.042 0.000 2.730 285 S HA 0.022 4.492 4.470 -0.000 0.000 0.244 285 S C -0.138 174.475 174.600 0.023 0.000 1.022 285 S CA -0.692 57.510 58.200 0.003 0.000 1.014 285 S CB -0.762 62.438 63.200 -0.000 0.000 0.963 285 S HN 0.337 nan 8.310 nan 0.000 0.540 286 N N 2.813 121.544 118.700 0.052 0.000 2.845 286 N HA -0.262 4.478 4.740 -0.000 0.000 0.310 286 N C -0.254 175.272 175.510 0.026 0.000 1.148 286 N CA 1.020 54.098 53.050 0.047 0.000 0.752 286 N CB -1.326 37.193 38.487 0.052 0.000 1.017 286 N HN 0.561 nan 8.380 nan 0.000 0.583 287 K N -1.321 119.098 120.400 0.031 0.000 3.071 287 K HA -0.277 4.043 4.320 -0.000 0.000 0.262 287 K C -0.710 175.905 176.600 0.024 0.000 0.977 287 K CA 1.548 57.852 56.287 0.029 0.000 0.721 287 K CB -1.188 31.327 32.500 0.024 0.000 1.293 287 K HN 0.876 nan 8.250 nan 0.000 0.475 288 D N -1.217 119.198 120.400 0.025 0.000 2.721 288 D HA 0.040 4.680 4.640 -0.000 0.000 0.221 288 D C 0.308 176.605 176.300 -0.006 0.000 1.208 288 D CA -0.518 53.473 54.000 -0.015 0.000 0.755 288 D CB 0.529 41.250 40.800 -0.133 0.000 1.732 288 D HN -0.080 nan 8.370 nan 0.000 0.490 289 F N 2.115 122.047 119.950 -0.031 0.000 2.335 289 F HA 0.322 4.849 4.527 -0.000 0.000 0.296 289 F C 1.991 177.776 175.800 -0.025 0.000 1.091 289 F CA 0.193 58.173 58.000 -0.033 0.000 1.399 289 F CB -0.485 38.497 39.000 -0.030 0.000 1.067 289 F HN 0.162 nan 8.300 nan 0.000 0.520 290 R N 0.650 120.745 120.500 -0.675 0.000 2.341 290 R HA -0.082 4.258 4.340 -0.000 0.000 0.213 290 R C 0.867 177.044 176.300 -0.203 0.000 1.082 290 R CA 0.783 56.633 56.100 -0.417 0.000 1.017 290 R CB -0.631 29.357 30.300 -0.519 0.000 0.860 290 R HN 0.277 nan 8.270 nan 0.000 0.473 291 N N 0.314 118.916 118.700 -0.164 0.000 2.461 291 N HA -0.049 4.691 4.740 -0.000 0.000 0.188 291 N C 1.039 176.472 175.510 -0.128 0.000 1.134 291 N CA 0.550 53.531 53.050 -0.116 0.000 0.878 291 N CB 0.301 38.738 38.487 -0.083 0.000 0.972 291 N HN 0.313 nan 8.380 nan 0.000 0.456 292 Q N -0.055 119.695 119.800 -0.083 0.000 2.083 292 Q HA 0.021 4.361 4.340 -0.000 0.000 0.198 292 Q C -0.742 175.160 176.000 -0.163 0.000 0.969 292 Q CA 1.037 56.791 55.803 -0.081 0.000 0.838 292 Q CB -0.652 28.132 28.738 0.077 0.000 0.900 292 Q HN 0.295 nan 8.270 nan 0.000 0.436 293 P HA -0.186 nan 4.420 nan 0.000 0.216 293 P C 0.603 177.812 177.300 -0.152 0.000 1.150 293 P CA 1.385 64.423 63.100 -0.103 0.000 0.837 293 P CB 0.026 31.689 31.700 -0.062 0.000 0.786 294 K N -0.567 119.746 120.400 -0.146 0.000 1.985 294 K HA -0.074 4.246 4.320 -0.000 0.000 0.210 294 K C 1.950 178.447 176.600 -0.171 0.000 1.047 294 K CA 1.391 57.610 56.287 -0.113 0.000 0.932 294 K CB -1.229 31.233 32.500 -0.064 0.000 0.716 294 K HN -0.009 nan 8.250 nan 0.000 0.439 295 V N 2.392 122.095 119.914 -0.352 0.000 2.546 295 V HA -0.263 3.857 4.120 -0.000 0.000 0.254 295 V C 2.034 177.692 176.094 -0.728 0.000 1.076 295 V CA 1.912 63.811 62.300 -0.667 0.000 1.087 295 V CB -0.804 30.353 31.823 -1.111 0.000 0.674 295 V HN 0.385 nan 8.190 nan 0.000 0.470 296 N N 0.215 118.480 118.700 -0.725 0.000 2.188 296 N HA -0.139 4.601 4.740 -0.000 0.000 0.184 296 N C 1.447 176.836 175.510 -0.202 0.000 1.018 296 N CA 1.391 54.108 53.050 -0.554 0.000 0.858 296 N CB -0.131 38.203 38.487 -0.254 0.000 0.989 296 N HN 0.481 nan 8.380 nan 0.000 0.426 297 D N -0.330 119.987 120.400 -0.138 0.000 2.077 297 D HA -0.083 4.557 4.640 -0.000 0.000 0.196 297 D C 1.884 178.172 176.300 -0.020 0.000 0.986 297 D CA 0.950 54.917 54.000 -0.055 0.000 0.829 297 D CB -0.634 40.142 40.800 -0.040 0.000 0.983 297 D HN 0.042 nan 8.370 nan 0.000 0.453 298 V N 0.858 120.778 119.914 0.011 0.000 2.794 298 V HA -0.165 3.955 4.120 -0.000 0.000 0.260 298 V C 2.240 178.384 176.094 0.084 0.000 1.103 298 V CA 0.942 63.286 62.300 0.073 0.000 1.125 298 V CB -0.272 31.674 31.823 0.204 0.000 0.702 298 V HN 0.042 nan 8.190 nan 0.000 0.494 299 V N -2.465 117.473 119.914 0.040 0.000 2.908 299 V HA -0.068 4.052 4.120 -0.000 0.000 0.240 299 V C 2.314 178.443 176.094 0.059 0.000 1.117 299 V CA 1.200 63.546 62.300 0.076 0.000 1.133 299 V CB 0.306 32.190 31.823 0.103 0.000 0.857 299 V HN 0.557 nan 8.190 nan 0.000 0.478 300 C N 0.021 119.340 119.300 0.032 0.000 2.398 300 C HA -0.178 4.282 4.460 -0.000 0.000 0.276 300 C C 2.757 177.759 174.990 0.021 0.000 1.222 300 C CA 1.205 60.241 59.018 0.030 0.000 1.746 300 C CB -0.771 26.976 27.740 0.012 0.000 2.039 300 C HN 0.565 nan 8.230 nan 0.000 0.470 301 E N 0.663 120.872 120.200 0.014 0.000 2.035 301 E HA -0.240 4.110 4.350 -0.000 0.000 0.204 301 E C 2.174 178.783 176.600 0.016 0.000 1.025 301 E CA 1.608 58.015 56.400 0.011 0.000 0.835 301 E CB -0.695 29.009 29.700 0.007 0.000 0.764 301 E HN 0.701 nan 8.360 nan 0.000 0.457 302 Q N -0.284 119.530 119.800 0.024 0.000 2.308 302 Q HA -0.153 4.187 4.340 -0.000 0.000 0.209 302 Q C 2.325 178.340 176.000 0.025 0.000 0.985 302 Q CA 0.944 56.763 55.803 0.025 0.000 0.881 302 Q CB -0.135 28.625 28.738 0.036 0.000 0.917 302 Q HN 0.376 nan 8.270 nan 0.000 0.443 303 I N 0.056 120.642 120.570 0.028 0.000 2.339 303 I HA -0.156 4.013 4.170 -0.000 0.000 0.245 303 I C 2.355 178.480 176.117 0.013 0.000 1.096 303 I CA 0.677 61.990 61.300 0.023 0.000 1.408 303 I CB -0.271 37.746 38.000 0.028 0.000 1.092 303 I HN 0.108 nan 8.210 nan 0.000 0.423 304 A N 0.871 123.698 122.820 0.011 0.000 1.972 304 A HA -0.184 4.136 4.320 -0.000 0.000 0.219 304 A C 1.801 179.388 177.584 0.005 0.000 1.169 304 A CA 1.656 53.697 52.037 0.006 0.000 0.635 304 A CB -0.621 18.382 19.000 0.004 0.000 0.810 304 A HN 0.406 nan 8.150 nan 0.000 0.446 305 N N -0.408 118.296 118.700 0.006 0.000 2.571 305 N HA 0.110 4.849 4.740 -0.000 0.000 0.189 305 N C 0.988 176.501 175.510 0.006 0.000 1.154 305 N CA 1.104 54.157 53.050 0.005 0.000 0.907 305 N CB 0.017 38.507 38.487 0.005 0.000 0.977 305 N HN 0.711 nan 8.380 nan 0.000 0.449 306 G N 0.765 109.569 108.800 0.007 0.000 2.164 306 G HA2 -0.251 3.709 3.960 -0.000 0.000 0.212 306 G HA3 -0.251 3.709 3.960 -0.000 0.000 0.212 306 G C -0.340 174.565 174.900 0.009 0.000 1.031 306 G CA -0.199 44.905 45.100 0.006 0.000 0.730 306 G HN 0.349 nan 8.290 nan 0.000 0.501 307 E N 0.480 120.687 120.200 0.013 0.000 2.194 307 E HA 0.500 4.850 4.350 -0.000 0.000 0.284 307 E C 1.112 177.720 176.600 0.014 0.000 1.035 307 E CA -0.639 55.770 56.400 0.016 0.000 0.836 307 E CB 0.316 30.030 29.700 0.024 0.000 1.070 307 E HN 0.154 nan 8.360 nan 0.000 0.401 308 N N 3.506 122.213 118.700 0.012 0.000 2.254 308 N HA 0.086 4.826 4.740 -0.000 0.000 0.190 308 N C 0.679 176.193 175.510 0.006 0.000 1.107 308 N CA 0.718 53.772 53.050 0.006 0.000 0.869 308 N CB 0.580 39.069 38.487 0.003 0.000 0.983 308 N HN 0.492 nan 8.380 nan 0.000 0.487 309 A N 0.892 123.723 122.820 0.017 0.000 1.930 309 A HA 0.131 4.451 4.320 -0.000 0.000 0.215 309 A C 1.136 178.733 177.584 0.022 0.000 1.176 309 A CA 0.204 52.255 52.037 0.024 0.000 0.632 309 A CB -0.319 18.704 19.000 0.037 0.000 0.819 309 A HN 0.175 nan 8.150 nan 0.000 0.445 310 I N 2.469 123.056 120.570 0.028 0.000 2.593 310 I HA -0.051 4.119 4.170 -0.000 0.000 0.304 310 I C 1.384 177.498 176.117 -0.005 0.000 1.176 310 I CA 0.328 61.646 61.300 0.031 0.000 1.533 310 I CB 0.174 38.206 38.000 0.053 0.000 1.492 310 I HN 0.388 nan 8.210 nan 0.000 0.704 311 T N 0.856 115.385 114.554 -0.042 0.000 3.035 311 T HA 0.230 4.580 4.350 -0.000 0.000 0.259 311 T C 0.851 175.471 174.700 -0.133 0.000 1.078 311 T CA 0.221 62.261 62.100 -0.099 0.000 1.132 311 T CB 0.400 69.171 68.868 -0.161 0.000 0.900 311 T HN 0.591 nan 8.240 nan 0.000 0.480 312 G N 0.600 109.327 108.800 -0.121 0.000 2.684 312 G HA2 0.578 4.538 3.960 -0.000 0.000 0.290 312 G HA3 0.578 4.538 3.960 -0.000 0.000 0.290 312 G C -1.655 173.179 174.900 -0.110 0.000 1.425 312 G CA -0.343 44.669 45.100 -0.147 0.000 0.822 312 G HN 0.796 nan 8.290 nan 0.000 0.482 313 V N -2.440 117.364 119.914 -0.184 0.000 2.925 313 V HA 0.823 4.943 4.120 -0.000 0.000 0.311 313 V C -0.351 175.537 176.094 -0.343 0.000 1.104 313 V CA -1.150 60.973 62.300 -0.295 0.000 0.954 313 V CB 1.933 33.446 31.823 -0.518 0.000 1.022 313 V HN 0.779 nan 8.190 nan 0.000 0.427 314 M N 4.684 124.082 119.600 -0.337 0.000 2.149 314 M HA 0.624 5.104 4.480 -0.000 0.000 0.342 314 M C -1.148 174.976 176.300 -0.294 0.000 1.068 314 M CA -0.257 54.906 55.300 -0.228 0.000 0.991 314 M CB 1.682 34.238 32.600 -0.074 0.000 1.596 314 M HN 0.623 nan 8.290 nan 0.000 0.439 315 I N 2.488 122.928 120.570 -0.217 0.000 2.465 315 I HA 0.295 4.465 4.170 -0.000 0.000 0.291 315 I C -0.105 175.991 176.117 -0.036 0.000 1.014 315 I CA -0.606 60.620 61.300 -0.122 0.000 1.093 315 I CB 1.933 39.872 38.000 -0.101 0.000 1.267 315 I HN 0.604 nan 8.210 nan 0.000 0.431 316 E N 5.308 125.507 120.200 -0.002 0.000 1.993 316 E HA 0.290 4.640 4.350 -0.000 0.000 0.271 316 E C -0.582 176.023 176.600 0.009 0.000 1.008 316 E CA -0.268 56.113 56.400 -0.032 0.000 0.814 316 E CB 1.328 30.986 29.700 -0.069 0.000 1.098 316 E HN 0.694 nan 8.360 nan 0.000 0.407 317 S N 3.204 118.924 115.700 0.033 0.000 2.709 317 S HA 0.597 5.067 4.470 -0.000 0.000 0.302 317 S C -0.284 174.360 174.600 0.073 0.000 1.127 317 S CA -0.723 57.546 58.200 0.115 0.000 0.905 317 S CB 2.495 65.848 63.200 0.256 0.000 1.151 317 S HN 0.375 nan 8.310 nan 0.000 0.510 318 N N -0.969 117.852 118.700 0.201 0.000 3.526 318 N HA 0.443 5.183 4.740 -0.000 0.000 0.328 318 N C 0.163 175.894 175.510 0.368 0.000 1.601 318 N CA -0.468 52.670 53.050 0.146 0.000 0.834 318 N CB 0.761 39.229 38.487 -0.032 0.000 1.983 318 N HN 0.654 nan 8.380 nan 0.000 0.579 319 I N 0.222 120.917 120.570 0.208 0.000 3.226 319 I HA 0.123 4.293 4.170 -0.000 0.000 0.277 319 I C -0.294 175.907 176.117 0.139 0.000 1.243 319 I CA 0.616 62.025 61.300 0.181 0.000 1.459 319 I CB -0.042 37.979 38.000 0.035 0.000 1.093 319 I HN 0.175 nan 8.210 nan 0.000 0.453 320 N N 1.132 119.873 118.700 0.069 0.000 2.371 320 N HA 0.142 4.882 4.740 -0.000 0.000 0.280 320 N C -0.964 174.530 175.510 -0.028 0.000 1.084 320 N CA -0.531 52.543 53.050 0.040 0.000 0.892 320 N CB 1.782 40.278 38.487 0.015 0.000 1.653 320 N HN 0.135 nan 8.380 nan 0.000 0.480 321 E N 0.620 120.805 120.200 -0.026 0.000 2.438 321 E HA 0.373 4.723 4.350 -0.000 0.000 0.261 321 E C 0.790 177.152 176.600 -0.398 0.000 1.103 321 E CA -0.041 56.262 56.400 -0.163 0.000 0.959 321 E CB 0.306 30.040 29.700 0.055 0.000 0.958 321 E HN 0.707 nan 8.360 nan 0.000 0.447 322 G N 1.897 110.099 108.800 -0.995 0.000 2.750 322 G HA2 -0.256 3.704 3.960 -0.000 0.000 0.228 322 G HA3 -0.256 3.704 3.960 -0.000 0.000 0.228 322 G C -0.396 174.224 174.900 -0.468 0.000 1.367 322 G CA 0.090 44.638 45.100 -0.921 0.000 0.871 322 G HN 1.077 nan 8.290 nan 0.000 0.560 323 N N -0.788 117.731 118.700 -0.302 0.000 3.364 323 N HA 0.721 5.461 4.740 -0.000 0.000 0.337 323 N C 0.277 175.700 175.510 -0.144 0.000 1.448 323 N CA 0.726 53.656 53.050 -0.199 0.000 0.645 323 N CB 0.328 38.723 38.487 -0.153 0.000 1.938 323 N HN 1.742 nan 8.380 nan 0.000 0.541 324 Q N -3.169 116.561 119.800 -0.116 0.000 2.910 324 Q HA 0.472 4.812 4.340 -0.000 0.000 0.329 324 Q C -1.441 174.508 176.000 -0.086 0.000 0.763 324 Q CA -0.915 54.834 55.803 -0.090 0.000 0.998 324 Q CB -0.201 28.480 28.738 -0.096 0.000 1.329 324 Q HN 0.855 nan 8.270 nan 0.000 0.483 325 G N -0.428 108.324 108.800 -0.080 0.000 2.727 325 G HA2 0.644 4.604 3.960 -0.000 0.000 0.289 325 G HA3 0.644 4.604 3.960 -0.000 0.000 0.289 325 G C -1.705 173.146 174.900 -0.081 0.000 1.418 325 G CA -0.880 44.178 45.100 -0.071 0.000 0.818 325 G HN 0.364 nan 8.290 nan 0.000 0.486 326 I N 2.889 123.417 120.570 -0.070 0.000 2.297 326 I HA 0.309 4.479 4.170 -0.000 0.000 0.291 326 I C -1.238 174.854 176.117 -0.042 0.000 1.033 326 I CA -1.641 59.617 61.300 -0.070 0.000 1.253 326 I CB 1.124 39.080 38.000 -0.074 0.000 1.396 326 I HN 0.272 nan 8.210 nan 0.000 0.476 327 P HA 0.088 nan 4.420 nan 0.000 0.274 327 P C 0.664 177.951 177.300 -0.021 0.000 1.264 327 P CA -0.389 62.696 63.100 -0.025 0.000 0.795 327 P CB 0.657 32.343 31.700 -0.023 0.000 1.064 328 A N -0.334 122.477 122.820 -0.016 0.000 2.076 328 A HA -0.156 4.164 4.320 -0.000 0.000 0.220 328 A C 0.953 178.527 177.584 -0.016 0.000 1.160 328 A CA 1.268 53.297 52.037 -0.014 0.000 0.653 328 A CB -0.867 18.127 19.000 -0.010 0.000 0.801 328 A HN 0.706 nan 8.150 nan 0.000 0.455 329 E N -0.985 119.205 120.200 -0.017 0.000 2.319 329 E HA 0.463 4.813 4.350 -0.000 0.000 0.268 329 E C 1.057 177.643 176.600 -0.024 0.000 1.050 329 E CA -0.198 56.191 56.400 -0.018 0.000 0.878 329 E CB 0.751 30.442 29.700 -0.015 0.000 1.066 329 E HN 0.278 nan 8.360 nan 0.000 0.406 330 G N 0.971 109.757 108.800 -0.023 0.000 2.711 330 G HA2 -0.134 3.826 3.960 -0.000 0.000 0.186 330 G HA3 -0.134 3.826 3.960 -0.000 0.000 0.186 330 G C 0.339 175.217 174.900 -0.037 0.000 1.635 330 G CA -0.407 44.675 45.100 -0.030 0.000 1.065 330 G HN 0.489 nan 8.290 nan 0.000 0.545 331 K N 0.736 121.113 120.400 -0.037 0.000 2.942 331 K HA 0.359 4.678 4.320 -0.000 0.000 0.249 331 K C 0.106 176.694 176.600 -0.021 0.000 0.911 331 K CA 0.407 56.672 56.287 -0.038 0.000 1.100 331 K CB -0.799 31.678 32.500 -0.038 0.000 0.952 331 K HN 0.595 nan 8.250 nan 0.000 0.467 335 K N 1.879 122.288 120.400 0.015 0.000 2.130 335 K HA 0.414 4.734 4.320 -0.000 0.000 0.268 335 K C -1.050 175.594 176.600 0.074 0.000 0.983 335 K CA -0.583 55.730 56.287 0.043 0.000 0.893 335 K CB 0.971 33.480 32.500 0.014 0.000 1.066 335 K HN 0.548 nan 8.250 nan 0.000 0.450 336 Y N 2.192 122.488 120.300 -0.007 0.000 2.497 336 Y HA 0.193 4.743 4.550 0.000 0.000 0.334 336 Y C 1.106 177.009 175.900 0.005 0.000 1.199 336 Y CA 1.554 59.650 58.100 -0.006 0.000 1.425 336 Y CB 0.872 39.322 38.460 -0.015 0.000 1.291 336 Y HN 0.937 nan 8.280 nan 0.000 0.562 337 G N 3.406 111.630 108.800 -0.959 0.000 2.179 337 G HA2 -0.208 3.752 3.960 -0.000 0.000 0.257 337 G HA3 -0.208 3.752 3.960 -0.000 0.000 0.257 337 G C -0.924 173.829 174.900 -0.245 0.000 1.010 337 G CA 0.300 45.018 45.100 -0.638 0.000 0.736 337 G HN 0.783 nan 8.290 nan 0.000 0.513 338 V N 0.276 120.088 119.914 -0.169 0.000 2.487 338 V HA 0.683 4.803 4.120 -0.000 0.000 0.298 338 V C 0.851 176.866 176.094 -0.131 0.000 1.028 338 V CA -0.277 61.948 62.300 -0.126 0.000 0.860 338 V CB 1.633 33.393 31.823 -0.105 0.000 0.991 338 V HN 0.423 nan 8.190 nan 0.000 0.427 339 S N 3.246 118.849 115.700 -0.161 0.000 2.573 339 S HA 0.283 4.753 4.470 -0.000 0.000 0.277 339 S C 0.857 175.285 174.600 -0.287 0.000 1.346 339 S CA -0.084 57.992 58.200 -0.207 0.000 1.034 339 S CB 0.241 63.348 63.200 -0.156 0.000 0.879 339 S HN 0.751 nan 8.310 nan 0.000 0.528 340 I N 0.618 120.947 120.570 -0.402 0.000 3.936 340 I HA 0.313 4.483 4.170 -0.000 0.000 0.330 340 I C 0.505 176.542 176.117 -0.134 0.000 1.509 340 I CA -0.497 60.599 61.300 -0.340 0.000 1.126 340 I CB -0.161 37.492 38.000 -0.578 0.000 1.115 340 I HN 0.560 nan 8.210 nan 0.000 0.424 341 T N -2.858 111.653 114.554 -0.072 0.000 1.832 341 T HA 0.308 4.658 4.350 -0.000 0.000 0.171 341 T C 0.051 174.732 174.700 -0.031 0.000 0.718 341 T CA -0.347 61.763 62.100 0.017 0.000 0.980 341 T CB -0.039 68.894 68.868 0.110 0.000 3.173 341 T HN -0.001 nan 8.240 nan 0.000 0.399 342 D N 1.774 122.151 120.400 -0.038 0.000 2.344 342 D HA 0.540 5.179 4.640 -0.000 0.000 0.244 342 D C 0.010 176.239 176.300 -0.118 0.000 1.134 342 D CA -0.063 53.890 54.000 -0.079 0.000 0.930 342 D CB 1.112 41.837 40.800 -0.125 0.000 1.175 342 D HN 0.732 nan 8.370 nan 0.000 0.437 343 A N 1.099 123.846 122.820 -0.121 0.000 2.425 343 A HA 0.361 4.681 4.320 -0.000 0.000 0.249 343 A C -0.040 177.416 177.584 -0.212 0.000 1.084 343 A CA -0.293 51.609 52.037 -0.226 0.000 0.781 343 A CB 0.221 19.110 19.000 -0.185 0.000 1.019 343 A HN 0.635 nan 8.150 nan 0.000 0.490 344 C N 1.314 120.416 119.300 -0.330 0.000 2.771 344 C HA 0.732 5.192 4.460 -0.000 0.000 0.333 344 C C 0.605 175.508 174.990 -0.145 0.000 1.267 344 C CA -0.581 58.337 59.018 -0.166 0.000 1.721 344 C CB 0.997 28.664 27.740 -0.123 0.000 2.222 344 C HN 0.885 nan 8.230 nan 0.000 0.485 345 I N 0.506 121.114 120.570 0.062 0.000 3.078 345 I HA 0.787 4.957 4.170 -0.000 0.000 0.318 345 I C 0.503 176.690 176.117 0.117 0.000 1.016 345 I CA -0.072 61.328 61.300 0.166 0.000 1.130 345 I CB 0.504 38.607 38.000 0.172 0.000 1.397 345 I HN 0.679 nan 8.210 nan 0.000 0.570 346 G N 0.413 109.296 108.800 0.139 0.000 2.543 346 G HA2 0.089 4.049 3.960 -0.000 0.000 0.290 346 G HA3 0.089 4.049 3.960 -0.000 0.000 0.290 346 G C 0.030 175.066 174.900 0.227 0.000 1.310 346 G CA -0.641 44.556 45.100 0.162 0.000 1.025 346 G HN 1.036 nan 8.290 nan 0.000 0.502 347 W N -0.043 121.291 121.300 0.057 0.000 2.380 347 W HA -0.112 4.548 4.660 -0.000 0.000 0.317 347 W C 2.180 178.706 176.519 0.012 0.000 1.196 347 W CA 1.640 59.000 57.345 0.026 0.000 1.307 347 W CB 0.021 29.477 29.460 -0.007 0.000 1.157 347 W HN 0.649 nan 8.180 nan 0.000 0.483 348 E N 0.406 120.551 120.200 -0.091 0.000 2.065 348 E HA -0.267 4.083 4.350 -0.000 0.000 0.201 348 E C 1.988 178.445 176.600 -0.238 0.000 1.016 348 E CA 3.139 59.408 56.400 -0.218 0.000 0.818 348 E CB -1.194 28.492 29.700 -0.023 0.000 0.749 348 E HN 0.134 nan 8.360 nan 0.000 0.453 349 T N 0.301 114.790 114.554 -0.108 0.000 2.699 349 T HA -0.202 4.148 4.350 -0.000 0.000 0.268 349 T C 1.921 176.534 174.700 -0.146 0.000 1.036 349 T CA 1.936 63.989 62.100 -0.079 0.000 1.147 349 T CB -0.671 68.201 68.868 0.006 0.000 0.862 349 T HN 0.255 nan 8.240 nan 0.000 0.446 350 T N 1.403 115.826 114.554 -0.217 0.000 2.746 350 T HA -0.089 4.261 4.350 -0.000 0.000 0.267 350 T C 1.904 176.324 174.700 -0.467 0.000 1.039 350 T CA 1.209 63.136 62.100 -0.287 0.000 1.142 350 T CB -0.240 68.459 68.868 -0.282 0.000 0.866 350 T HN 0.502 nan 8.240 nan 0.000 0.444 351 E N 0.498 120.263 120.200 -0.725 0.000 2.077 351 E HA -0.172 4.178 4.350 -0.000 0.000 0.193 351 E C 1.813 178.237 176.600 -0.294 0.000 0.989 351 E CA 1.171 57.211 56.400 -0.601 0.000 0.800 351 E CB 0.049 29.381 29.700 -0.613 0.000 0.746 351 E HN 0.409 nan 8.360 nan 0.000 0.452 352 D N -0.114 120.151 120.400 -0.225 0.000 2.077 352 D HA -0.148 4.492 4.640 -0.000 0.000 0.197 352 D C 2.107 178.347 176.300 -0.101 0.000 0.983 352 D CA 1.003 54.926 54.000 -0.129 0.000 0.841 352 D CB -0.706 40.036 40.800 -0.096 0.000 0.992 352 D HN 0.018 nan 8.370 nan 0.000 0.450 353 V N 1.149 121.013 119.914 -0.084 0.000 2.353 353 V HA -0.286 3.834 4.120 -0.000 0.000 0.260 353 V C 2.531 178.616 176.094 -0.015 0.000 1.091 353 V CA 1.541 63.825 62.300 -0.027 0.000 1.088 353 V CB -0.481 31.349 31.823 0.013 0.000 0.672 353 V HN 0.224 nan 8.190 nan 0.000 0.455 354 L N -1.535 119.647 121.223 -0.069 0.000 2.249 354 L HA -0.006 4.334 4.340 -0.000 0.000 0.207 354 L C 2.637 179.477 176.870 -0.051 0.000 1.090 354 L CA 0.934 55.739 54.840 -0.058 0.000 0.802 354 L CB -0.380 41.624 42.059 -0.093 0.000 0.947 354 L HN 0.207 nan 8.230 nan 0.000 0.453 355 R N 0.018 120.478 120.500 -0.067 0.000 2.115 355 R HA -0.137 4.203 4.340 -0.000 0.000 0.226 355 R C 2.205 178.486 176.300 -0.032 0.000 1.100 355 R CA 0.925 56.996 56.100 -0.050 0.000 0.980 355 R CB -0.094 30.171 30.300 -0.059 0.000 0.875 355 R HN 0.212 nan 8.270 nan 0.000 0.445 356 K N 0.855 121.237 120.400 -0.030 0.000 2.025 356 K HA -0.115 4.205 4.320 -0.000 0.000 0.207 356 K C 1.973 178.571 176.600 -0.003 0.000 1.049 356 K CA 0.920 57.197 56.287 -0.017 0.000 0.933 356 K CB -0.047 32.441 32.500 -0.019 0.000 0.714 356 K HN 0.015 nan 8.250 nan 0.000 0.438 357 L N 0.925 122.154 121.223 0.010 0.000 2.191 357 L HA -0.085 4.255 4.340 -0.000 0.000 0.212 357 L C 2.052 178.926 176.870 0.007 0.000 1.103 357 L CA 1.649 56.506 54.840 0.028 0.000 0.769 357 L CB -0.379 41.712 42.059 0.054 0.000 0.908 357 L HN 0.214 nan 8.230 nan 0.000 0.438 358 A N -0.507 122.310 122.820 -0.006 0.000 1.858 358 A HA -0.111 4.209 4.320 -0.000 0.000 0.216 358 A C 2.473 180.052 177.584 -0.008 0.000 1.190 358 A CA 1.730 53.760 52.037 -0.011 0.000 0.617 358 A CB -1.191 17.798 19.000 -0.018 0.000 0.827 358 A HN 0.515 nan 8.150 nan 0.000 0.443 359 A N -0.028 122.786 122.820 -0.009 0.000 1.883 359 A HA 0.097 4.417 4.320 -0.000 0.000 0.217 359 A C 2.523 180.105 177.584 -0.003 0.000 1.186 359 A CA 2.399 54.432 52.037 -0.007 0.000 0.624 359 A CB -1.211 17.783 19.000 -0.009 0.000 0.822 359 A HN 1.226 nan 8.150 nan 0.000 0.444 360 A N -0.902 121.919 122.820 0.000 0.000 2.032 360 A HA -0.032 4.288 4.320 -0.000 0.000 0.221 360 A C 2.221 179.807 177.584 0.004 0.000 1.165 360 A CA 1.877 53.917 52.037 0.005 0.000 0.645 360 A CB -0.787 18.221 19.000 0.013 0.000 0.807 360 A HN 0.408 nan 8.150 nan 0.000 0.453 361 V N -0.302 119.612 119.914 0.001 0.000 2.379 361 V HA -0.203 3.917 4.120 -0.000 0.000 0.245 361 V C 2.648 178.739 176.094 -0.005 0.000 1.044 361 V CA 1.995 64.293 62.300 -0.003 0.000 1.036 361 V CB -0.620 31.198 31.823 -0.009 0.000 0.664 361 V HN 0.564 nan 8.190 nan 0.000 0.453 362 R N -0.236 120.261 120.500 -0.006 0.000 2.070 362 R HA -0.220 4.120 4.340 -0.000 0.000 0.233 362 R C 2.349 178.646 176.300 -0.004 0.000 1.137 362 R CA 1.764 57.861 56.100 -0.006 0.000 0.945 362 R CB -0.533 29.764 30.300 -0.006 0.000 0.845 362 R HN 0.404 nan 8.270 nan 0.000 0.430 363 Q N 1.398 121.196 119.800 -0.003 0.000 2.234 363 Q HA -0.171 4.169 4.340 -0.000 0.000 0.206 363 Q C 1.876 177.875 176.000 -0.001 0.000 0.980 363 Q CA 1.640 57.442 55.803 -0.002 0.000 0.869 363 Q CB -0.223 28.515 28.738 -0.002 0.000 0.912 363 Q HN 0.199 nan 8.270 nan 0.000 0.436 364 R N -0.558 119.942 120.500 -0.001 0.000 2.193 364 R HA -0.008 4.332 4.340 -0.000 0.000 0.213 364 R C 2.188 178.487 176.300 -0.002 0.000 1.055 364 R CA 0.853 56.953 56.100 0.000 0.000 0.995 364 R CB -0.060 30.241 30.300 0.001 0.000 0.893 364 R HN 0.209 nan 8.270 nan 0.000 0.459 365 R N 0.330 120.828 120.500 -0.003 0.000 2.115 365 R HA -0.105 4.235 4.340 -0.000 0.000 0.230 365 R C 1.488 177.786 176.300 -0.003 0.000 1.111 365 R CA 1.507 57.604 56.100 -0.004 0.000 0.976 365 R CB 0.143 30.440 30.300 -0.005 0.000 0.870 365 R HN 0.227 nan 8.270 nan 0.000 0.445 366 E N 0.077 120.275 120.200 -0.002 0.000 2.008 366 E HA -0.118 4.232 4.350 -0.000 0.000 0.191 366 E C 2.094 178.693 176.600 -0.001 0.000 0.986 366 E CA 1.195 57.594 56.400 -0.002 0.000 0.807 366 E CB -0.666 29.033 29.700 -0.002 0.000 0.766 366 E HN 0.125 nan 8.360 nan 0.000 0.450 367 V N 3.124 123.038 119.914 -0.001 0.000 2.495 367 V HA -0.286 3.834 4.120 -0.000 0.000 0.260 367 V C 1.786 177.880 176.094 0.000 0.000 1.097 367 V CA 1.940 64.240 62.300 0.000 0.000 1.105 367 V CB -0.654 31.169 31.823 0.001 0.000 0.678 367 V HN 0.245 nan 8.190 nan 0.000 0.469 368 N N -0.842 117.858 118.700 -0.000 0.000 2.415 368 N HA 0.023 4.763 4.740 -0.000 0.000 0.176 368 N C 1.047 176.557 175.510 -0.000 0.000 1.042 368 N CA 0.349 53.399 53.050 0.000 0.000 0.902 368 N CB 0.298 38.785 38.487 -0.001 0.000 0.986 368 N HN 0.544 nan 8.380 nan 0.000 0.447 369 K N 0.982 121.382 120.400 -0.001 0.000 2.318 369 K HA 0.462 4.782 4.320 -0.000 0.000 0.243 369 K C 0.182 176.782 176.600 -0.000 0.000 1.047 369 K CA -0.019 56.268 56.287 -0.001 0.000 0.937 369 K CB 0.558 33.057 32.500 -0.001 0.000 1.225 369 K HN 0.013 nan 8.250 nan 0.000 0.506 370 K N 0.000 120.400 120.400 -0.000 0.000 2.780 370 K HA 0.000 4.320 4.320 -0.000 0.000 0.191 370 K CA 0.000 nan 56.287 nan 0.000 0.838 370 K CB 0.000 nan 32.500 nan 0.000 1.064 370 K HN 0.000 nan 8.250 nan 0.000 0.543