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 3eqx_1_B DATA FIRST_RESID 2 DATA SEQUENCE EWQXXXXXXH LPPLPLDSKL AELAETLPIL KACIPARAAL AELKQAGELL DATA SEQUENCE PNQGLLINLL PLLEAQGSSE IENIVTTTDK LFQYAQEDSQ ADPXTKEALR DATA SEQUENCE YRTALYQCFT QLSNRPLCVT TALEICSTIK SVQXDVRKVP GTSLTNQATG DATA SEQUENCE EVIYTPPAGE SVIRDLLSNW EAFLHNQDDV DPLIKXAXAH YQFEAIHPFI DATA SEQUENCE DGNGRTGRVL NILYLIDQQL LSAPILYLSR YIVAHKQDYY RLLLNVTTQQ DATA SEQUENCE EWQPWIIFIL NAVEQTAKWT THKIAAAREL IAHTTEYVRQ QLPKIYSHEL DATA SEQUENCE VQVIFEQPYC RIQNLVESGL AKRQTASVYL KQLCDIGVLE EVQSGKEKLF DATA SEQUENCE VHPKFVTLXT KDSNQFSRY 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 2 E HA 0.000 nan 4.350 nan 0.000 0.291 2 E C 0.000 176.488 176.600 -0.186 0.000 1.382 2 E CA 0.000 56.316 56.400 -0.140 0.000 0.976 2 E CB 0.000 29.680 29.700 -0.034 0.000 0.812 3 W N 1.648 122.935 121.300 -0.022 0.000 2.311 3 W HA 0.570 5.230 4.660 0.000 0.000 0.310 3 W C 1.029 177.535 176.519 -0.021 0.000 1.274 3 W CA 0.196 57.528 57.345 -0.020 0.000 1.215 3 W CB 1.110 30.557 29.460 -0.021 0.000 1.227 3 W HN 0.745 nan 8.180 nan 0.000 0.523 12 L N 5.325 126.560 121.223 0.020 0.000 2.628 12 L HA 0.230 4.570 4.340 0.000 0.000 0.274 12 L C -2.207 174.727 176.870 0.106 0.000 1.209 12 L CA -0.868 54.025 54.840 0.089 0.000 0.930 12 L CB 0.321 42.397 42.059 0.028 0.000 1.183 12 L HN -0.015 nan 8.230 nan 0.000 0.492 13 P HA 0.268 nan 4.420 nan 0.000 0.271 13 P C -2.600 174.775 177.300 0.126 0.000 1.218 13 P CA -1.103 62.076 63.100 0.132 0.000 0.780 13 P CB -0.128 31.664 31.700 0.154 0.000 0.901 14 P HA 0.133 nan 4.420 nan 0.000 0.274 14 P C -0.315 177.029 177.300 0.074 0.000 1.246 14 P CA -0.170 62.982 63.100 0.086 0.000 0.795 14 P CB 0.657 32.403 31.700 0.077 0.000 1.006 15 L N 2.293 123.532 121.223 0.027 0.000 2.439 15 L HA 0.242 4.582 4.340 0.000 0.000 0.269 15 L C -1.605 175.271 176.870 0.010 0.000 1.179 15 L CA -1.711 53.075 54.840 -0.089 0.000 0.828 15 L CB -0.208 41.574 42.059 -0.462 0.000 1.106 15 L HN 0.298 nan 8.230 nan 0.000 0.467 16 P HA 0.112 nan 4.420 nan 0.000 0.275 16 P C -0.079 177.327 177.300 0.177 0.000 1.227 16 P CA -0.138 62.997 63.100 0.059 0.000 0.781 16 P CB 1.187 32.880 31.700 -0.012 0.000 0.906 17 L N 0.507 121.807 121.223 0.128 0.000 2.749 17 L HA 0.147 4.487 4.340 0.000 0.000 0.242 17 L C 1.252 178.150 176.870 0.047 0.000 1.103 17 L CA 0.041 54.947 54.840 0.111 0.000 0.906 17 L CB -0.174 41.946 42.059 0.102 0.000 1.228 17 L HN 0.384 nan 8.230 nan 0.000 0.517 18 D N -1.146 119.277 120.400 0.038 0.000 2.541 18 D HA 0.015 4.655 4.640 0.000 0.000 0.276 18 D C 1.426 177.732 176.300 0.010 0.000 1.190 18 D CA 0.316 54.327 54.000 0.019 0.000 1.095 18 D CB 0.076 40.888 40.800 0.020 0.000 1.173 18 D HN -0.083 nan 8.370 nan 0.000 0.604 19 S N -0.895 114.808 115.700 0.005 0.000 2.440 19 S HA -0.237 4.233 4.470 0.000 0.000 0.240 19 S C 1.459 176.056 174.600 -0.005 0.000 1.014 19 S CA 1.040 59.240 58.200 -0.000 0.000 0.980 19 S CB -0.618 62.582 63.200 0.001 0.000 0.775 19 S HN 0.474 nan 8.310 nan 0.000 0.499 20 K N 0.217 120.614 120.400 -0.005 0.000 2.283 20 K HA 0.049 4.370 4.320 0.000 0.000 0.202 20 K C 1.958 178.535 176.600 -0.039 0.000 1.048 20 K CA 0.973 57.249 56.287 -0.019 0.000 0.948 20 K CB -0.358 32.132 32.500 -0.016 0.000 0.742 20 K HN 0.356 nan 8.250 nan 0.000 0.458 21 L N 1.175 122.388 121.223 -0.017 0.000 1.988 21 L HA -0.088 4.252 4.340 0.000 0.000 0.207 21 L C 2.201 179.056 176.870 -0.025 0.000 1.071 21 L CA 1.939 56.773 54.840 -0.011 0.000 0.744 21 L CB -0.931 41.155 42.059 0.044 0.000 0.893 21 L HN 0.082 nan 8.230 nan 0.000 0.433 22 A N -0.854 121.957 122.820 -0.015 0.000 1.978 22 A HA -0.276 4.044 4.320 0.000 0.000 0.220 22 A C 2.309 179.883 177.584 -0.017 0.000 1.170 22 A CA 1.814 53.843 52.037 -0.014 0.000 0.636 22 A CB -0.794 18.200 19.000 -0.010 0.000 0.810 22 A HN 0.674 nan 8.150 nan 0.000 0.448 23 E N -0.237 119.950 120.200 -0.022 0.000 2.058 23 E HA -0.214 4.136 4.350 0.000 0.000 0.194 23 E C 1.910 178.491 176.600 -0.031 0.000 0.997 23 E CA 1.697 58.085 56.400 -0.020 0.000 0.801 23 E CB -0.214 29.475 29.700 -0.019 0.000 0.746 23 E HN 0.638 nan 8.360 nan 0.000 0.450 24 L N -0.882 120.298 121.223 -0.071 0.000 2.270 24 L HA 0.254 4.594 4.340 0.000 0.000 0.210 24 L C 2.003 178.837 176.870 -0.060 0.000 1.104 24 L CA 1.806 56.585 54.840 -0.102 0.000 0.804 24 L CB -0.366 41.526 42.059 -0.279 0.000 0.937 24 L HN 0.056 nan 8.230 nan 0.000 0.450 25 A N -0.500 122.293 122.820 -0.046 0.000 1.943 25 A HA 0.117 4.437 4.320 0.000 0.000 0.213 25 A C 1.405 179.001 177.584 0.020 0.000 1.181 25 A CA 0.441 52.478 52.037 -0.000 0.000 0.653 25 A CB -0.369 18.640 19.000 0.014 0.000 0.833 25 A HN 0.551 nan 8.150 nan 0.000 0.451 26 E N 1.724 121.930 120.200 0.009 0.000 2.201 26 E HA 0.188 4.538 4.350 0.000 0.000 0.272 26 E C -0.419 176.190 176.600 0.015 0.000 1.228 26 E CA -0.196 56.211 56.400 0.013 0.000 1.305 26 E CB 0.102 29.806 29.700 0.006 0.000 1.381 26 E HN 0.583 nan 8.360 nan 0.000 0.475 27 T N -2.617 111.951 114.554 0.024 0.000 2.934 27 T HA 0.307 4.657 4.350 0.000 0.000 0.283 27 T C 1.378 176.093 174.700 0.024 0.000 1.005 27 T CA -0.780 61.336 62.100 0.026 0.000 1.041 27 T CB 1.201 70.091 68.868 0.037 0.000 1.042 27 T HN 0.158 nan 8.240 nan 0.000 0.505 28 L N 1.022 122.258 121.223 0.021 0.000 2.012 28 L HA 0.017 4.357 4.340 0.000 0.000 0.210 28 L C -0.505 176.377 176.870 0.020 0.000 1.073 28 L CA 1.249 56.099 54.840 0.018 0.000 0.748 28 L CB -1.757 40.312 42.059 0.016 0.000 0.891 28 L HN 0.522 nan 8.230 nan 0.000 0.431 29 P HA -0.170 nan 4.420 nan 0.000 0.216 29 P C 1.825 179.141 177.300 0.026 0.000 1.150 29 P CA 1.499 64.615 63.100 0.027 0.000 0.837 29 P CB 0.065 31.786 31.700 0.036 0.000 0.786 30 I N -1.517 119.073 120.570 0.033 0.000 2.202 30 I HA -0.203 3.967 4.170 0.000 0.000 0.242 30 I C 2.235 178.363 176.117 0.018 0.000 1.091 30 I CA 1.259 62.579 61.300 0.033 0.000 1.368 30 I CB -0.591 37.438 38.000 0.048 0.000 1.058 30 I HN -0.115 nan 8.210 nan 0.000 0.410 31 L N 0.431 121.664 121.223 0.017 0.000 2.083 31 L HA -0.215 4.125 4.340 0.000 0.000 0.209 31 L C 2.512 179.384 176.870 0.003 0.000 1.083 31 L CA 1.444 56.289 54.840 0.009 0.000 0.752 31 L CB -0.567 41.498 42.059 0.009 0.000 0.899 31 L HN 0.168 nan 8.230 nan 0.000 0.433 32 K N 0.121 120.524 120.400 0.005 0.000 2.063 32 K HA -0.158 4.163 4.320 0.000 0.000 0.208 32 K C 2.214 178.810 176.600 -0.006 0.000 1.048 32 K CA 1.466 57.753 56.287 0.001 0.000 0.928 32 K CB -0.269 32.234 32.500 0.005 0.000 0.713 32 K HN 0.298 nan 8.250 nan 0.000 0.442 33 A N 0.514 123.329 122.820 -0.009 0.000 1.968 33 A HA -0.161 4.160 4.320 0.000 0.000 0.217 33 A C 2.281 179.844 177.584 -0.035 0.000 1.169 33 A CA 1.225 53.247 52.037 -0.025 0.000 0.638 33 A CB -0.891 18.092 19.000 -0.029 0.000 0.812 33 A HN 0.498 nan 8.150 nan 0.000 0.446 34 C N -0.591 118.697 119.300 -0.021 0.000 2.435 34 C HA 0.013 4.474 4.460 0.000 0.000 0.279 34 C C 2.530 177.506 174.990 -0.023 0.000 1.321 34 C CA 0.767 59.772 59.018 -0.022 0.000 1.752 34 C CB -1.427 26.309 27.740 -0.006 0.000 1.959 34 C HN 0.607 nan 8.230 nan 0.000 0.500 35 I N 2.512 123.072 120.570 -0.017 0.000 2.076 35 I HA -0.145 4.026 4.170 0.000 0.000 0.237 35 I C -0.167 175.938 176.117 -0.021 0.000 1.059 35 I CA 1.930 63.221 61.300 -0.016 0.000 1.317 35 I CB -1.679 36.315 38.000 -0.010 0.000 1.037 35 I HN 0.289 nan 8.210 nan 0.000 0.398 36 P HA -0.109 nan 4.420 nan 0.000 0.221 36 P C 1.334 178.609 177.300 -0.041 0.000 1.150 36 P CA 1.682 64.765 63.100 -0.028 0.000 0.800 36 P CB -0.001 31.683 31.700 -0.027 0.000 0.787 37 A N 0.941 123.729 122.820 -0.054 0.000 1.877 37 A HA -0.179 4.141 4.320 0.000 0.000 0.216 37 A C 2.412 179.966 177.584 -0.049 0.000 1.186 37 A CA 1.316 53.312 52.037 -0.068 0.000 0.620 37 A CB -0.943 18.007 19.000 -0.083 0.000 0.822 37 A HN -0.023 nan 8.150 nan 0.000 0.443 38 R N -0.325 120.154 120.500 -0.036 0.000 2.081 38 R HA -0.079 4.261 4.340 0.000 0.000 0.235 38 R C 2.437 178.722 176.300 -0.026 0.000 1.131 38 R CA 1.424 57.507 56.100 -0.028 0.000 0.960 38 R CB -1.224 29.063 30.300 -0.021 0.000 0.856 38 R HN 0.540 nan 8.270 nan 0.000 0.436 39 A N 1.205 124.011 122.820 -0.024 0.000 1.877 39 A HA -0.099 4.221 4.320 0.000 0.000 0.216 39 A C 2.404 179.974 177.584 -0.023 0.000 1.186 39 A CA 1.995 54.020 52.037 -0.019 0.000 0.620 39 A CB -0.628 18.363 19.000 -0.015 0.000 0.822 39 A HN 0.355 nan 8.150 nan 0.000 0.443 40 A N -0.895 121.906 122.820 -0.031 0.000 1.898 40 A HA 0.017 4.337 4.320 0.000 0.000 0.216 40 A C 2.113 179.674 177.584 -0.038 0.000 1.181 40 A CA 1.660 53.673 52.037 -0.040 0.000 0.620 40 A CB -0.553 18.415 19.000 -0.052 0.000 0.819 40 A HN 0.595 nan 8.150 nan 0.000 0.442 41 L N -0.375 120.827 121.223 -0.035 0.000 2.093 41 L HA -0.000 4.340 4.340 0.000 0.000 0.208 41 L C 2.643 179.500 176.870 -0.022 0.000 1.085 41 L CA 1.895 56.718 54.840 -0.028 0.000 0.755 41 L CB -0.653 41.388 42.059 -0.030 0.000 0.904 41 L HN 0.341 nan 8.230 nan 0.000 0.435 42 A N -0.956 121.851 122.820 -0.021 0.000 1.930 42 A HA -0.235 4.085 4.320 0.000 0.000 0.217 42 A C 2.302 179.878 177.584 -0.013 0.000 1.175 42 A CA 1.571 53.598 52.037 -0.016 0.000 0.627 42 A CB -0.618 18.373 19.000 -0.015 0.000 0.815 42 A HN 0.588 nan 8.150 nan 0.000 0.443 43 E N -0.449 119.742 120.200 -0.015 0.000 2.051 43 E HA -0.219 4.131 4.350 0.000 0.000 0.192 43 E C 1.912 178.504 176.600 -0.013 0.000 0.991 43 E CA 1.466 57.859 56.400 -0.013 0.000 0.799 43 E CB -0.230 29.460 29.700 -0.017 0.000 0.748 43 E HN 0.425 nan 8.360 nan 0.000 0.449 44 L N 1.793 123.006 121.223 -0.018 0.000 2.017 44 L HA -0.189 4.152 4.340 0.000 0.000 0.208 44 L C 2.375 179.243 176.870 -0.003 0.000 1.073 44 L CA 2.152 56.986 54.840 -0.011 0.000 0.745 44 L CB -0.626 41.429 42.059 -0.007 0.000 0.894 44 L HN 0.057 nan 8.230 nan 0.000 0.432 45 K N -1.029 119.368 120.400 -0.005 0.000 2.032 45 K HA -0.292 4.028 4.320 0.000 0.000 0.209 45 K C 2.252 178.854 176.600 0.002 0.000 1.048 45 K CA 1.926 58.212 56.287 -0.003 0.000 0.927 45 K CB -0.193 32.303 32.500 -0.007 0.000 0.712 45 K HN 0.414 nan 8.250 nan 0.000 0.441 46 Q N 0.431 120.231 119.800 0.001 0.000 2.079 46 Q HA -0.050 4.290 4.340 0.000 0.000 0.200 46 Q C 1.755 177.758 176.000 0.006 0.000 0.974 46 Q CA 1.907 57.712 55.803 0.004 0.000 0.840 46 Q CB -0.339 28.400 28.738 0.002 0.000 0.898 46 Q HN 0.410 nan 8.270 nan 0.000 0.430 47 A N -0.167 122.656 122.820 0.005 0.000 1.902 47 A HA -0.060 4.261 4.320 0.000 0.000 0.217 47 A C 2.302 179.893 177.584 0.011 0.000 1.181 47 A CA 1.660 53.702 52.037 0.007 0.000 0.623 47 A CB -1.438 17.565 19.000 0.005 0.000 0.818 47 A HN 0.555 nan 8.150 nan 0.000 0.443 48 G N -0.632 108.175 108.800 0.012 0.000 2.422 48 G HA2 -0.206 3.754 3.960 0.000 0.000 0.218 48 G HA3 -0.206 3.754 3.960 0.000 0.000 0.218 48 G C 1.430 176.342 174.900 0.021 0.000 1.146 48 G CA 1.022 46.133 45.100 0.017 0.000 0.769 48 G HN 0.657 nan 8.290 nan 0.000 0.547 49 E N -0.379 119.833 120.200 0.019 0.000 2.208 49 E HA 0.100 4.450 4.350 0.000 0.000 0.193 49 E C 2.329 178.943 176.600 0.022 0.000 0.988 49 E CA 0.215 56.630 56.400 0.024 0.000 0.828 49 E CB -0.031 29.681 29.700 0.021 0.000 0.763 49 E HN 0.379 nan 8.360 nan 0.000 0.478 50 L N 0.617 121.850 121.223 0.017 0.000 2.477 50 L HA 0.087 4.427 4.340 0.000 0.000 0.220 50 L C 0.574 177.453 176.870 0.014 0.000 1.106 50 L CA -0.432 54.416 54.840 0.014 0.000 0.851 50 L CB 0.254 42.318 42.059 0.010 0.000 0.994 50 L HN 0.136 nan 8.230 nan 0.000 0.462 51 L N 1.715 122.947 121.223 0.015 0.000 2.534 51 L HA 0.087 4.427 4.340 0.000 0.000 0.271 51 L C -1.393 175.489 176.870 0.020 0.000 1.178 51 L CA -0.844 54.002 54.840 0.010 0.000 0.907 51 L CB 0.526 42.589 42.059 0.008 0.000 1.164 51 L HN -0.163 nan 8.230 nan 0.000 0.482 52 P HA -0.146 nan 4.420 nan 0.000 0.215 52 P C -0.010 177.326 177.300 0.059 0.000 1.153 52 P CA 1.080 64.213 63.100 0.055 0.000 0.853 52 P CB 0.061 31.821 31.700 0.100 0.000 0.788 53 N N 0.430 119.141 118.700 0.018 0.000 2.968 53 N HA -0.012 4.728 4.740 0.000 0.000 0.271 53 N C 0.991 176.517 175.510 0.026 0.000 1.174 53 N CA 0.140 53.193 53.050 0.006 0.000 1.096 53 N CB -0.119 38.329 38.487 -0.064 0.000 1.403 53 N HN 0.038 nan 8.380 nan 0.000 0.522 54 Q N 0.934 120.762 119.800 0.047 0.000 2.170 54 Q HA -0.056 4.284 4.340 0.000 0.000 0.203 54 Q C 1.621 177.660 176.000 0.065 0.000 0.976 54 Q CA 1.173 57.011 55.803 0.059 0.000 0.858 54 Q CB -0.207 28.574 28.738 0.073 0.000 0.907 54 Q HN 0.632 nan 8.270 nan 0.000 0.433 55 G N 1.275 110.110 108.800 0.059 0.000 2.422 55 G HA2 -0.216 3.744 3.960 0.000 0.000 0.218 55 G HA3 -0.216 3.744 3.960 0.000 0.000 0.218 55 G C 1.521 176.453 174.900 0.054 0.000 1.140 55 G CA 0.460 45.592 45.100 0.053 0.000 0.775 55 G HN 0.326 nan 8.290 nan 0.000 0.545 56 L N -0.051 121.212 121.223 0.065 0.000 2.012 56 L HA -0.057 4.283 4.340 0.000 0.000 0.210 56 L C 2.801 179.726 176.870 0.092 0.000 1.073 56 L CA 1.272 56.173 54.840 0.102 0.000 0.748 56 L CB -0.157 41.968 42.059 0.110 0.000 0.891 56 L HN 0.216 nan 8.230 nan 0.000 0.431 57 L N -0.870 120.397 121.223 0.074 0.000 2.027 57 L HA -0.217 4.123 4.340 0.000 0.000 0.206 57 L C 2.531 179.435 176.870 0.056 0.000 1.074 57 L CA 0.982 55.863 54.840 0.068 0.000 0.745 57 L CB -0.468 41.623 42.059 0.054 0.000 0.898 57 L HN 0.309 nan 8.230 nan 0.000 0.433 58 I N 0.337 120.942 120.570 0.058 0.000 2.394 58 I HA -0.211 3.959 4.170 0.000 0.000 0.251 58 I C 2.087 178.205 176.117 0.001 0.000 1.136 58 I CA 1.403 62.740 61.300 0.061 0.000 1.425 58 I CB -0.418 37.659 38.000 0.128 0.000 1.079 58 I HN 0.218 nan 8.210 nan 0.000 0.425 59 N N -0.013 118.684 118.700 -0.006 0.000 2.207 59 N HA -0.007 4.733 4.740 0.000 0.000 0.182 59 N C 1.759 177.279 175.510 0.015 0.000 1.020 59 N CA 1.502 54.535 53.050 -0.029 0.000 0.858 59 N CB -0.196 38.279 38.487 -0.019 0.000 0.991 59 N HN 0.343 nan 8.380 nan 0.000 0.427 60 L N -0.627 120.617 121.223 0.035 0.000 2.286 60 L HA 0.131 4.471 4.340 0.000 0.000 0.203 60 L C 1.529 178.466 176.870 0.111 0.000 1.068 60 L CA 0.118 55.002 54.840 0.072 0.000 0.811 60 L CB -0.234 41.818 42.059 -0.012 0.000 0.989 60 L HN -0.000 nan 8.230 nan 0.000 0.467 61 L N 0.682 121.954 121.223 0.081 0.000 2.083 61 L HA -0.082 4.259 4.340 0.000 0.000 0.209 61 L C -0.260 176.620 176.870 0.017 0.000 1.083 61 L CA 2.050 56.925 54.840 0.059 0.000 0.752 61 L CB -2.023 40.084 42.059 0.081 0.000 0.899 61 L HN 0.116 nan 8.230 nan 0.000 0.433 62 P HA -0.122 nan 4.420 nan 0.000 0.220 62 P C 2.087 179.421 177.300 0.058 0.000 1.148 62 P CA 1.101 64.246 63.100 0.076 0.000 0.803 62 P CB 0.088 31.860 31.700 0.120 0.000 0.782 63 L N -1.959 119.297 121.223 0.055 0.000 2.072 63 L HA -0.149 4.192 4.340 0.000 0.000 0.205 63 L C 2.088 178.896 176.870 -0.103 0.000 1.079 63 L CA 1.013 55.877 54.840 0.041 0.000 0.752 63 L CB -0.956 41.204 42.059 0.169 0.000 0.906 63 L HN -0.044 nan 8.230 nan 0.000 0.436 64 L N -0.022 121.084 121.223 -0.195 0.000 2.017 64 L HA -0.229 4.112 4.340 0.000 0.000 0.208 64 L C 2.606 178.984 176.870 -0.820 0.000 1.073 64 L CA 1.742 56.247 54.840 -0.558 0.000 0.745 64 L CB -0.859 40.773 42.059 -0.713 0.000 0.894 64 L HN 0.241 nan 8.230 nan 0.000 0.432 65 E N -0.164 119.692 120.200 -0.575 0.000 2.077 65 E HA -0.191 4.159 4.350 0.000 0.000 0.193 65 E C 2.174 178.646 176.600 -0.212 0.000 0.989 65 E CA 1.460 57.725 56.400 -0.224 0.000 0.800 65 E CB -0.235 29.487 29.700 0.037 0.000 0.746 65 E HN 0.366 nan 8.360 nan 0.000 0.452 66 A N 0.735 123.430 122.820 -0.207 0.000 1.933 66 A HA -0.224 4.096 4.320 0.000 0.000 0.218 66 A C 2.244 179.607 177.584 -0.369 0.000 1.175 66 A CA 1.712 53.513 52.037 -0.392 0.000 0.628 66 A CB -0.690 18.297 19.000 -0.021 0.000 0.814 66 A HN 0.350 nan 8.150 nan 0.000 0.444 67 Q N -0.142 119.521 119.800 -0.229 0.000 2.020 67 Q HA -0.137 4.203 4.340 0.000 0.000 0.202 67 Q C 2.147 178.078 176.000 -0.115 0.000 0.982 67 Q CA 2.190 57.897 55.803 -0.160 0.000 0.838 67 Q CB -0.788 27.859 28.738 -0.152 0.000 0.899 67 Q HN 0.537 nan 8.270 nan 0.000 0.423 68 G N -0.108 108.670 108.800 -0.036 0.000 2.394 68 G HA2 -0.208 3.753 3.960 0.000 0.000 0.215 68 G HA3 -0.208 3.753 3.960 0.000 0.000 0.215 68 G C 1.572 176.441 174.900 -0.052 0.000 1.165 68 G CA 0.957 46.089 45.100 0.053 0.000 0.784 68 G HN 0.444 nan 8.290 nan 0.000 0.535 69 S N 0.234 115.842 115.700 -0.153 0.000 2.383 69 S HA -0.070 4.400 4.470 0.000 0.000 0.227 69 S C 2.653 177.151 174.600 -0.169 0.000 1.026 69 S CA 1.761 59.845 58.200 -0.194 0.000 0.981 69 S CB -0.260 62.722 63.200 -0.363 0.000 0.818 69 S HN 0.301 nan 8.310 nan 0.000 0.472 70 S N 0.849 116.398 115.700 -0.252 0.000 2.371 70 S HA -0.050 4.420 4.470 0.000 0.000 0.224 70 S C 1.808 176.388 174.600 -0.033 0.000 1.029 70 S CA 1.026 59.158 58.200 -0.113 0.000 0.978 70 S CB -0.414 62.711 63.200 -0.126 0.000 0.833 70 S HN 0.684 nan 8.310 nan 0.000 0.466 71 E N 1.105 121.279 120.200 -0.043 0.000 2.118 71 E HA -0.169 4.181 4.350 0.000 0.000 0.195 71 E C 1.805 178.420 176.600 0.024 0.000 0.992 71 E CA 1.027 57.420 56.400 -0.012 0.000 0.804 71 E CB -0.237 29.449 29.700 -0.023 0.000 0.741 71 E HN 0.493 nan 8.360 nan 0.000 0.458 72 I N 1.262 121.854 120.570 0.037 0.000 2.335 72 I HA -0.231 3.939 4.170 0.000 0.000 0.251 72 I C 1.586 177.796 176.117 0.155 0.000 1.129 72 I CA 1.053 62.417 61.300 0.106 0.000 1.402 72 I CB -0.113 37.951 38.000 0.107 0.000 1.069 72 I HN 0.056 nan 8.210 nan 0.000 0.424 73 E N 0.723 120.996 120.200 0.122 0.000 2.403 73 E HA 0.059 4.410 4.350 0.000 0.000 0.188 73 E C -0.094 176.551 176.600 0.075 0.000 1.056 73 E CA -0.015 56.458 56.400 0.122 0.000 0.892 73 E CB -0.423 29.354 29.700 0.128 0.000 1.049 73 E HN 0.508 nan 8.360 nan 0.000 0.465 74 N N 0.480 119.214 118.700 0.057 0.000 2.782 74 N HA -0.150 4.590 4.740 0.000 0.000 0.251 74 N C -0.610 174.912 175.510 0.021 0.000 1.101 74 N CA 0.215 53.286 53.050 0.034 0.000 0.764 74 N CB -0.628 37.878 38.487 0.031 0.000 1.122 74 N HN 0.129 nan 8.380 nan 0.000 0.561 75 I N 1.809 122.390 120.570 0.019 0.000 2.287 75 I HA 0.222 4.392 4.170 0.000 0.000 0.290 75 I C 0.359 176.471 176.117 -0.009 0.000 1.069 75 I CA -0.332 60.972 61.300 0.007 0.000 1.237 75 I CB 0.421 38.430 38.000 0.015 0.000 1.418 75 I HN -0.155 nan 8.210 nan 0.000 0.481 76 V N 5.826 125.733 119.914 -0.012 0.000 2.435 76 V HA 0.688 4.809 4.120 0.000 0.000 0.290 76 V C 0.299 176.377 176.094 -0.025 0.000 1.030 76 V CA -0.260 62.028 62.300 -0.020 0.000 0.881 76 V CB 1.897 33.712 31.823 -0.014 0.000 0.983 76 V HN 0.835 nan 8.190 nan 0.000 0.445 77 T N 2.234 116.767 114.554 -0.035 0.000 2.731 77 T HA 0.625 4.975 4.350 0.000 0.000 0.300 77 T C -0.518 174.151 174.700 -0.051 0.000 1.283 77 T CA 0.161 62.239 62.100 -0.037 0.000 1.005 77 T CB 2.120 70.965 68.868 -0.037 0.000 1.420 77 T HN 0.948 nan 8.240 nan 0.000 0.503 78 T N -0.624 113.895 114.554 -0.058 0.000 2.945 78 T HA 0.463 4.813 4.350 0.000 0.000 0.286 78 T C 1.313 175.915 174.700 -0.162 0.000 1.025 78 T CA -0.063 61.984 62.100 -0.088 0.000 1.039 78 T CB 1.065 69.894 68.868 -0.066 0.000 1.068 78 T HN 0.587 nan 8.240 nan 0.000 0.497 79 T N 1.202 115.612 114.554 -0.239 0.000 2.833 79 T HA -0.088 4.262 4.350 0.000 0.000 0.269 79 T C 1.139 175.448 174.700 -0.652 0.000 1.054 79 T CA 1.722 63.535 62.100 -0.479 0.000 1.135 79 T CB -0.559 68.000 68.868 -0.514 0.000 0.869 79 T HN 0.760 nan 8.240 nan 0.000 0.466 80 D N 1.301 121.498 120.400 -0.338 0.000 2.097 80 D HA -0.050 4.590 4.640 0.000 0.000 0.195 80 D C 2.197 178.407 176.300 -0.150 0.000 0.989 80 D CA 0.943 54.856 54.000 -0.146 0.000 0.827 80 D CB -0.105 40.697 40.800 0.005 0.000 0.966 80 D HN 0.331 nan 8.370 nan 0.000 0.456 81 K N 0.180 120.506 120.400 -0.123 0.000 2.097 81 K HA -0.057 4.264 4.320 0.000 0.000 0.206 81 K C 2.132 178.724 176.600 -0.013 0.000 1.049 81 K CA 0.611 56.866 56.287 -0.053 0.000 0.933 81 K CB -0.131 32.418 32.500 0.083 0.000 0.717 81 K HN 0.182 nan 8.250 nan 0.000 0.442 82 L N -0.048 121.132 121.223 -0.071 0.000 2.083 82 L HA -0.171 4.169 4.340 0.000 0.000 0.209 82 L C 2.209 179.146 176.870 0.112 0.000 1.083 82 L CA 0.991 55.830 54.840 -0.002 0.000 0.752 82 L CB -0.391 41.620 42.059 -0.080 0.000 0.899 82 L HN 0.088 nan 8.230 nan 0.000 0.433 83 F N 0.115 120.026 119.950 -0.065 0.000 2.146 83 F HA -0.204 4.323 4.527 0.000 0.000 0.298 83 F C 2.733 178.371 175.800 -0.270 0.000 1.096 83 F CA 1.069 59.046 58.000 -0.039 0.000 1.275 83 F CB -1.111 37.974 39.000 0.142 0.000 1.008 83 F HN 0.185 nan 8.300 nan 0.000 0.480 84 Q N -0.613 118.824 119.800 -0.605 0.000 2.096 84 Q HA -0.231 4.109 4.340 0.000 0.000 0.204 84 Q C 1.046 176.652 176.000 -0.657 0.000 0.982 84 Q CA 1.817 56.885 55.803 -1.225 0.000 0.850 84 Q CB -0.271 27.578 28.738 -1.481 0.000 0.901 84 Q HN 0.445 nan 8.270 nan 0.000 0.422 85 Y N -0.880 119.314 120.300 -0.176 0.000 2.571 85 Y HA 0.380 4.931 4.550 0.000 0.000 0.275 85 Y C 1.535 177.422 175.900 -0.022 0.000 1.179 85 Y CA 0.040 58.092 58.100 -0.081 0.000 1.242 85 Y CB -0.050 38.366 38.460 -0.073 0.000 1.126 85 Y HN 0.222 nan 8.280 nan 0.000 0.524 86 A N -0.041 122.841 122.820 0.105 0.000 1.940 86 A HA -0.205 4.115 4.320 0.000 0.000 0.219 86 A C 1.906 179.538 177.584 0.080 0.000 1.176 86 A CA 1.729 53.829 52.037 0.105 0.000 0.631 86 A CB -0.175 18.892 19.000 0.113 0.000 0.814 86 A HN 0.507 nan 8.150 nan 0.000 0.446 87 Q N -1.842 118.003 119.800 0.074 0.000 2.217 87 Q HA 0.197 4.537 4.340 0.000 0.000 0.217 87 Q C -0.577 175.466 176.000 0.070 0.000 0.844 87 Q CA 0.001 55.840 55.803 0.061 0.000 0.957 87 Q CB 0.980 29.749 28.738 0.052 0.000 1.127 87 Q HN 0.503 nan 8.270 nan 0.000 0.503 88 E N 1.086 121.345 120.200 0.097 0.000 2.506 88 E HA 0.046 4.396 4.350 0.000 0.000 0.308 88 E C -1.701 174.998 176.600 0.166 0.000 0.931 88 E CA 0.086 56.547 56.400 0.103 0.000 0.800 88 E CB 1.269 31.023 29.700 0.091 0.000 1.292 88 E HN 0.181 nan 8.360 nan 0.000 0.401 89 D N 1.259 121.716 120.400 0.096 0.000 2.620 89 D HA 0.014 4.654 4.640 0.000 0.000 0.260 89 D C 0.968 177.217 176.300 -0.084 0.000 1.367 89 D CA 0.375 54.386 54.000 0.019 0.000 0.805 89 D CB -0.005 40.782 40.800 -0.021 0.000 1.096 89 D HN 0.217 nan 8.370 nan 0.000 0.488 90 S N 0.073 115.763 115.700 -0.017 0.000 2.402 90 S HA -0.259 4.211 4.470 0.000 0.000 0.233 90 S C 1.522 176.080 174.600 -0.070 0.000 1.030 90 S CA 0.940 59.121 58.200 -0.032 0.000 1.003 90 S CB -0.333 62.869 63.200 0.004 0.000 0.813 90 S HN 0.176 nan 8.310 nan 0.000 0.477 91 Q N 0.961 120.714 119.800 -0.079 0.000 2.319 91 Q HA 0.513 4.853 4.340 0.000 0.000 0.202 91 Q C 0.697 176.511 176.000 -0.310 0.000 0.896 91 Q CA 0.425 56.171 55.803 -0.095 0.000 0.942 91 Q CB 0.050 28.816 28.738 0.047 0.000 1.083 91 Q HN 0.709 nan 8.270 nan 0.000 0.510 92 A N 2.088 124.520 122.820 -0.646 0.000 2.366 92 A HA 0.228 4.548 4.320 0.000 0.000 0.249 92 A C -0.023 177.336 177.584 -0.375 0.000 1.084 92 A CA -0.400 51.097 52.037 -0.900 0.000 0.794 92 A CB 0.056 18.437 19.000 -1.031 0.000 1.034 92 A HN 0.345 nan 8.150 nan 0.000 0.491 93 D N 0.958 121.196 120.400 -0.270 0.000 2.360 93 D HA 0.443 5.084 4.640 0.000 0.000 0.242 93 D C -2.535 173.693 176.300 -0.119 0.000 1.184 93 D CA -1.018 52.898 54.000 -0.140 0.000 0.930 93 D CB -0.196 40.552 40.800 -0.086 0.000 1.161 93 D HN 0.267 nan 8.370 nan 0.000 0.447 97 K N 1.442 121.794 120.400 -0.081 0.000 2.103 97 K HA -0.072 4.248 4.320 0.000 0.000 0.207 97 K C 2.105 178.700 176.600 -0.009 0.000 1.048 97 K CA 1.675 57.928 56.287 -0.057 0.000 0.930 97 K CB 0.002 32.458 32.500 -0.072 0.000 0.716 97 K HN 0.431 nan 8.250 nan 0.000 0.444 98 E N 0.557 120.755 120.200 -0.003 0.000 2.072 98 E HA -0.153 4.198 4.350 0.000 0.000 0.191 98 E C 1.893 178.527 176.600 0.058 0.000 0.985 98 E CA 0.931 57.347 56.400 0.026 0.000 0.801 98 E CB 0.010 29.722 29.700 0.020 0.000 0.750 98 E HN 0.317 nan 8.360 nan 0.000 0.452 99 A N 0.745 123.585 122.820 0.033 0.000 1.933 99 A HA -0.137 4.184 4.320 0.000 0.000 0.218 99 A C 2.138 179.771 177.584 0.081 0.000 1.175 99 A CA 1.006 53.064 52.037 0.034 0.000 0.628 99 A CB -0.593 18.394 19.000 -0.022 0.000 0.814 99 A HN 0.299 nan 8.150 nan 0.000 0.444 100 L N -0.922 120.339 121.223 0.062 0.000 2.083 100 L HA -0.187 4.153 4.340 0.000 0.000 0.209 100 L C 2.800 179.733 176.870 0.105 0.000 1.083 100 L CA 1.304 56.193 54.840 0.081 0.000 0.752 100 L CB -0.440 41.654 42.059 0.058 0.000 0.899 100 L HN 0.351 nan 8.230 nan 0.000 0.433 101 R N -1.223 119.334 120.500 0.094 0.000 2.096 101 R HA -0.221 4.119 4.340 0.000 0.000 0.235 101 R C 2.267 178.644 176.300 0.128 0.000 1.127 101 R CA 1.636 57.790 56.100 0.091 0.000 0.968 101 R CB -0.576 29.759 30.300 0.059 0.000 0.861 101 R HN 0.282 nan 8.270 nan 0.000 0.440 102 Y N 2.049 122.370 120.300 0.035 0.000 2.114 102 Y HA -0.262 4.288 4.550 0.000 0.000 0.284 102 Y C 2.654 178.594 175.900 0.065 0.000 1.143 102 Y CA 1.573 59.700 58.100 0.046 0.000 1.135 102 Y CB -0.227 38.258 38.460 0.041 0.000 0.980 102 Y HN -0.139 nan 8.280 nan 0.000 0.499 103 R N 0.249 120.956 120.500 0.346 0.000 2.096 103 R HA -0.178 4.162 4.340 0.000 0.000 0.240 103 R C 1.848 178.266 176.300 0.195 0.000 1.139 103 R CA 2.458 58.707 56.100 0.248 0.000 0.952 103 R CB -1.223 29.178 30.300 0.169 0.000 0.854 103 R HN 0.424 nan 8.270 nan 0.000 0.436 104 T N 1.299 115.948 114.554 0.157 0.000 2.684 104 T HA -0.116 4.234 4.350 0.000 0.000 0.267 104 T C 1.929 176.711 174.700 0.136 0.000 1.036 104 T CA 1.947 64.142 62.100 0.159 0.000 1.148 104 T CB -0.479 68.458 68.868 0.115 0.000 0.863 104 T HN 0.499 nan 8.240 nan 0.000 0.436 105 A N 1.294 124.145 122.820 0.051 0.000 1.883 105 A HA -0.050 4.270 4.320 0.000 0.000 0.217 105 A C 2.261 179.842 177.584 -0.005 0.000 1.186 105 A CA 1.487 53.514 52.037 -0.016 0.000 0.624 105 A CB -0.849 18.077 19.000 -0.123 0.000 0.822 105 A HN 0.401 nan 8.150 nan 0.000 0.444 106 L N -1.685 119.531 121.223 -0.011 0.000 1.994 106 L HA -0.132 4.208 4.340 0.000 0.000 0.208 106 L C 2.316 179.296 176.870 0.183 0.000 1.071 106 L CA 2.513 57.379 54.840 0.043 0.000 0.745 106 L CB -1.095 41.011 42.059 0.077 0.000 0.892 106 L HN 0.517 nan 8.230 nan 0.000 0.431 107 Y N 0.204 120.580 120.300 0.126 0.000 2.114 107 Y HA -0.257 4.293 4.550 0.000 0.000 0.284 107 Y C 2.616 178.642 175.900 0.211 0.000 1.143 107 Y CA 2.191 60.419 58.100 0.213 0.000 1.135 107 Y CB -0.374 38.185 38.460 0.165 0.000 0.980 107 Y HN 0.377 nan 8.280 nan 0.000 0.499 108 Q N -1.101 118.732 119.800 0.054 0.000 2.084 108 Q HA -0.230 4.110 4.340 0.000 0.000 0.202 108 Q C 2.430 178.371 176.000 -0.098 0.000 0.978 108 Q CA 1.949 57.705 55.803 -0.079 0.000 0.844 108 Q CB -0.498 28.262 28.738 0.036 0.000 0.898 108 Q HN 0.515 nan 8.270 nan 0.000 0.426 109 C N 0.124 119.418 119.300 -0.011 0.000 2.435 109 C HA -0.105 4.355 4.460 0.000 0.000 0.279 109 C C 2.407 177.406 174.990 0.015 0.000 1.321 109 C CA 0.066 59.086 59.018 0.003 0.000 1.752 109 C CB -1.118 26.640 27.740 0.030 0.000 1.959 109 C HN 0.535 nan 8.230 nan 0.000 0.500 110 F N 3.278 123.174 119.950 -0.090 0.000 2.069 110 F HA -0.202 4.325 4.527 0.000 0.000 0.298 110 F C 2.627 178.339 175.800 -0.146 0.000 1.113 110 F CA 2.469 60.413 58.000 -0.093 0.000 1.214 110 F CB -1.078 37.877 39.000 -0.075 0.000 0.978 110 F HN 0.286 nan 8.300 nan 0.000 0.474 111 T N -1.907 112.209 114.554 -0.731 0.000 2.821 111 T HA -0.183 4.168 4.350 0.000 0.000 0.267 111 T C 1.772 176.205 174.700 -0.444 0.000 1.046 111 T CA 1.262 62.876 62.100 -0.809 0.000 1.139 111 T CB -0.546 67.918 68.868 -0.674 0.000 0.871 111 T HN 0.353 nan 8.240 nan 0.000 0.454 112 Q N 0.761 120.397 119.800 -0.273 0.000 2.297 112 Q HA 0.214 4.554 4.340 0.000 0.000 0.204 112 Q C 2.381 178.305 176.000 -0.127 0.000 0.962 112 Q CA 0.535 56.245 55.803 -0.155 0.000 0.879 112 Q CB -0.511 28.177 28.738 -0.085 0.000 0.947 112 Q HN 0.572 nan 8.270 nan 0.000 0.462 113 L N 0.275 121.412 121.223 -0.142 0.000 2.261 113 L HA -0.158 4.182 4.340 0.000 0.000 0.216 113 L C 2.040 178.853 176.870 -0.094 0.000 1.114 113 L CA 0.690 55.485 54.840 -0.075 0.000 0.777 113 L CB -0.290 41.751 42.059 -0.029 0.000 0.910 113 L HN 0.084 nan 8.230 nan 0.000 0.440 114 S N 0.581 116.184 115.700 -0.163 0.000 2.469 114 S HA -0.115 4.356 4.470 0.000 0.000 0.238 114 S C 1.180 175.732 174.600 -0.080 0.000 0.998 114 S CA 1.559 59.682 58.200 -0.127 0.000 0.957 114 S CB -0.280 62.821 63.200 -0.166 0.000 0.764 114 S HN 0.739 nan 8.310 nan 0.000 0.514 115 N N -0.149 118.508 118.700 -0.072 0.000 2.082 115 N HA 0.134 4.875 4.740 0.000 0.000 0.228 115 N C -0.204 175.288 175.510 -0.030 0.000 1.341 115 N CA -0.403 52.619 53.050 -0.046 0.000 0.873 115 N CB 0.525 38.984 38.487 -0.047 0.000 1.137 115 N HN 0.032 nan 8.380 nan 0.000 0.505 116 R N 0.369 120.855 120.500 -0.024 0.000 2.673 116 R HA 0.518 4.858 4.340 0.000 0.000 0.281 116 R C -2.892 173.416 176.300 0.013 0.000 0.991 116 R CA -1.766 54.332 56.100 -0.004 0.000 0.896 116 R CB 1.983 32.286 30.300 0.005 0.000 1.201 116 R HN 0.067 nan 8.270 nan 0.000 0.457 117 P HA 0.073 nan 4.420 nan 0.000 0.274 117 P C -0.780 176.584 177.300 0.107 0.000 1.237 117 P CA -0.687 62.437 63.100 0.041 0.000 0.793 117 P CB 0.677 32.353 31.700 -0.039 0.000 0.977 118 L N 3.320 124.658 121.223 0.192 0.000 2.361 118 L HA 0.279 4.619 4.340 0.000 0.000 0.278 118 L C 0.137 177.178 176.870 0.284 0.000 1.113 118 L CA 0.319 55.291 54.840 0.220 0.000 0.849 118 L CB -1.123 41.057 42.059 0.201 0.000 1.155 118 L HN 0.723 nan 8.230 nan 0.000 0.452 119 C N 2.124 121.579 119.300 0.259 0.000 3.293 119 C HA 0.456 4.917 4.460 0.000 0.000 0.362 119 C C 1.500 176.753 174.990 0.438 0.000 1.539 119 C CA -0.417 58.775 59.018 0.290 0.000 1.201 119 C CB 0.617 28.475 27.740 0.196 0.000 1.770 119 C HN 0.517 nan 8.230 nan 0.000 0.440 120 V N 1.391 121.585 119.914 0.466 0.000 2.332 120 V HA -0.191 3.930 4.120 0.000 0.000 0.248 120 V C 2.659 178.932 176.094 0.298 0.000 1.055 120 V CA 3.122 65.689 62.300 0.445 0.000 1.038 120 V CB -1.226 30.792 31.823 0.325 0.000 0.651 120 V HN 1.031 nan 8.190 nan 0.000 0.450 121 T N -0.161 114.528 114.554 0.225 0.000 2.737 121 T HA -0.225 4.126 4.350 0.000 0.000 0.269 121 T C 1.913 176.717 174.700 0.173 0.000 1.040 121 T CA 2.121 64.323 62.100 0.170 0.000 1.142 121 T CB -0.462 68.480 68.868 0.122 0.000 0.861 121 T HN 0.637 nan 8.240 nan 0.000 0.456 122 T N 1.977 116.649 114.554 0.197 0.000 2.746 122 T HA -0.042 4.308 4.350 0.000 0.000 0.267 122 T C 2.420 177.229 174.700 0.181 0.000 1.039 122 T CA 1.127 63.330 62.100 0.172 0.000 1.142 122 T CB -0.561 68.423 68.868 0.193 0.000 0.866 122 T HN 0.463 nan 8.240 nan 0.000 0.444 123 A N 1.307 124.282 122.820 0.258 0.000 1.902 123 A HA -0.003 4.317 4.320 0.000 0.000 0.217 123 A C 2.202 179.979 177.584 0.322 0.000 1.181 123 A CA 1.210 53.416 52.037 0.282 0.000 0.623 123 A CB -0.806 18.403 19.000 0.349 0.000 0.818 123 A HN 0.342 nan 8.150 nan 0.000 0.443 124 L N -0.025 121.395 121.223 0.328 0.000 2.017 124 L HA -0.185 4.156 4.340 0.000 0.000 0.208 124 L C 2.414 179.325 176.870 0.068 0.000 1.073 124 L CA 2.180 57.169 54.840 0.247 0.000 0.745 124 L CB -0.935 41.262 42.059 0.229 0.000 0.894 124 L HN 0.484 nan 8.230 nan 0.000 0.432 125 E N -0.463 119.780 120.200 0.072 0.000 2.051 125 E HA -0.229 4.121 4.350 0.000 0.000 0.192 125 E C 2.313 178.906 176.600 -0.013 0.000 0.991 125 E CA 1.372 57.789 56.400 0.029 0.000 0.799 125 E CB -0.232 29.493 29.700 0.042 0.000 0.748 125 E HN 0.432 nan 8.360 nan 0.000 0.449 126 I N 0.635 121.198 120.570 -0.013 0.000 2.127 126 I HA -0.347 3.823 4.170 0.000 0.000 0.241 126 I C 2.732 178.773 176.117 -0.126 0.000 1.075 126 I CA 0.850 62.111 61.300 -0.065 0.000 1.334 126 I CB -0.319 37.645 38.000 -0.059 0.000 1.040 126 I HN 0.301 nan 8.210 nan 0.000 0.405 127 C N 0.181 119.356 119.300 -0.208 0.000 2.440 127 C HA -0.123 4.338 4.460 0.000 0.000 0.278 127 C C 3.223 178.058 174.990 -0.258 0.000 1.295 127 C CA 1.488 60.282 59.018 -0.374 0.000 1.738 127 C CB -0.950 26.186 27.740 -1.006 0.000 1.987 127 C HN 0.490 nan 8.230 nan 0.000 0.492 128 S N 0.139 115.731 115.700 -0.180 0.000 2.368 128 S HA -0.153 4.318 4.470 0.000 0.000 0.225 128 S C 1.846 176.408 174.600 -0.064 0.000 1.030 128 S CA 2.095 60.235 58.200 -0.100 0.000 0.999 128 S CB -0.558 62.612 63.200 -0.050 0.000 0.844 128 S HN 0.776 nan 8.310 nan 0.000 0.459 129 T N 2.687 117.209 114.554 -0.054 0.000 2.708 129 T HA 0.044 4.394 4.350 0.000 0.000 0.266 129 T C 1.769 176.455 174.700 -0.023 0.000 1.037 129 T CA 1.062 63.146 62.100 -0.027 0.000 1.146 129 T CB -0.427 68.431 68.868 -0.016 0.000 0.865 129 T HN 0.289 nan 8.240 nan 0.000 0.435 130 I N 0.628 121.172 120.570 -0.044 0.000 2.208 130 I HA -0.173 3.997 4.170 0.000 0.000 0.245 130 I C 2.385 178.498 176.117 -0.007 0.000 1.097 130 I CA 1.176 62.469 61.300 -0.011 0.000 1.363 130 I CB -0.205 37.786 38.000 -0.015 0.000 1.051 130 I HN 0.055 nan 8.210 nan 0.000 0.413 131 K N -0.057 120.318 120.400 -0.041 0.000 2.400 131 K HA 0.107 4.427 4.320 0.000 0.000 0.194 131 K C 1.174 177.761 176.600 -0.022 0.000 1.033 131 K CA 0.339 56.606 56.287 -0.034 0.000 1.021 131 K CB 0.132 32.595 32.500 -0.063 0.000 0.808 131 K HN 0.160 nan 8.250 nan 0.000 0.505 132 S N -0.158 115.530 115.700 -0.020 0.000 3.476 132 S HA -0.139 4.331 4.470 0.000 0.000 0.309 132 S C -0.103 174.490 174.600 -0.012 0.000 1.222 132 S CA 0.754 58.948 58.200 -0.011 0.000 0.922 132 S CB -1.640 61.557 63.200 -0.004 0.000 1.023 132 S HN 0.277 nan 8.310 nan 0.000 0.591 133 V N -1.734 118.168 119.914 -0.020 0.000 3.188 133 V HA 0.720 4.840 4.120 0.000 0.000 0.305 133 V C 0.092 176.174 176.094 -0.020 0.000 1.232 133 V CA -0.666 61.626 62.300 -0.014 0.000 1.043 133 V CB 1.695 33.512 31.823 -0.011 0.000 1.068 133 V HN 0.350 nan 8.190 nan 0.000 0.439 137 V N 2.243 122.191 119.914 0.055 0.000 2.617 137 V HA 0.068 4.188 4.120 0.000 0.000 0.304 137 V C 0.969 177.036 176.094 -0.045 0.000 1.040 137 V CA 0.421 62.654 62.300 -0.112 0.000 1.149 137 V CB -0.087 31.657 31.823 -0.132 0.000 0.914 137 V HN 0.479 nan 8.190 nan 0.000 0.487 138 R N 4.732 125.188 120.500 -0.074 0.000 2.590 138 R HA 0.224 4.564 4.340 0.000 0.000 0.274 138 R C 0.259 176.536 176.300 -0.039 0.000 1.061 138 R CA -0.182 55.902 56.100 -0.027 0.000 1.081 138 R CB 0.670 30.957 30.300 -0.022 0.000 0.984 138 R HN 0.618 nan 8.270 nan 0.000 0.448 139 K N 1.348 121.737 120.400 -0.019 0.000 2.354 139 K HA 0.071 4.391 4.320 0.000 0.000 0.194 139 K C 0.501 177.087 176.600 -0.024 0.000 1.038 139 K CA 0.244 56.518 56.287 -0.022 0.000 1.052 139 K CB 0.742 33.235 32.500 -0.011 0.000 0.861 139 K HN 0.606 nan 8.250 nan 0.000 0.535 140 V N -0.692 119.210 119.914 -0.020 0.000 3.096 140 V HA 0.475 4.595 4.120 0.000 0.000 0.319 140 V C -2.710 173.365 176.094 -0.031 0.000 1.082 140 V CA -2.857 59.431 62.300 -0.021 0.000 1.022 140 V CB 0.940 32.758 31.823 -0.009 0.000 1.103 140 V HN -0.150 nan 8.190 nan 0.000 0.455 141 P HA 0.304 nan 4.420 nan 0.000 0.268 141 P C 0.134 177.410 177.300 -0.040 0.000 1.208 141 P CA 0.564 63.630 63.100 -0.056 0.000 0.777 141 P CB 0.201 31.865 31.700 -0.059 0.000 0.875 142 G N 0.519 109.283 108.800 -0.060 0.000 2.451 142 G HA2 0.348 4.308 3.960 0.000 0.000 0.303 142 G HA3 0.348 4.308 3.960 0.000 0.000 0.303 142 G C -0.536 174.301 174.900 -0.104 0.000 1.166 142 G CA -0.365 44.727 45.100 -0.014 0.000 0.884 142 G HN 0.370 nan 8.290 nan 0.000 0.514 143 T N 1.484 115.984 114.554 -0.090 0.000 2.871 143 T HA 0.211 4.562 4.350 0.000 0.000 0.296 143 T C 0.805 175.354 174.700 -0.252 0.000 0.998 143 T CA 0.410 62.429 62.100 -0.134 0.000 1.162 143 T CB 0.430 69.271 68.868 -0.046 0.000 0.947 143 T HN 0.379 nan 8.240 nan 0.000 0.536 144 S N 3.062 118.658 115.700 -0.174 0.000 2.584 144 S HA 0.375 4.845 4.470 0.000 0.000 0.273 144 S C 0.381 174.911 174.600 -0.116 0.000 1.311 144 S CA -0.806 57.294 58.200 -0.167 0.000 1.034 144 S CB 0.398 63.519 63.200 -0.131 0.000 0.939 144 S HN 0.439 nan 8.310 nan 0.000 0.513 145 L N 3.095 124.278 121.223 -0.066 0.000 2.349 145 L HA 0.436 4.776 4.340 0.000 0.000 0.275 145 L C 0.761 177.606 176.870 -0.042 0.000 1.115 145 L CA -0.374 54.438 54.840 -0.047 0.000 0.820 145 L CB 0.746 42.809 42.059 0.007 0.000 1.135 145 L HN 0.714 nan 8.230 nan 0.000 0.445 146 T N -1.549 112.971 114.554 -0.057 0.000 2.901 146 T HA 0.275 4.625 4.350 0.000 0.000 0.293 146 T C -0.344 174.330 174.700 -0.044 0.000 1.084 146 T CA -0.974 61.098 62.100 -0.046 0.000 1.008 146 T CB 1.817 70.655 68.868 -0.049 0.000 1.170 146 T HN 0.428 nan 8.240 nan 0.000 0.509 147 N N 1.562 120.242 118.700 -0.034 0.000 2.452 147 N HA 0.012 4.752 4.740 0.000 0.000 0.266 147 N C 1.061 176.552 175.510 -0.032 0.000 1.175 147 N CA -0.101 52.931 53.050 -0.029 0.000 0.945 147 N CB 0.972 39.446 38.487 -0.023 0.000 1.063 147 N HN 0.531 nan 8.380 nan 0.000 0.472 148 Q N 2.946 122.726 119.800 -0.032 0.000 2.364 148 Q HA -0.047 4.294 4.340 0.000 0.000 0.207 148 Q C 1.077 177.062 176.000 -0.025 0.000 0.970 148 Q CA 1.061 56.845 55.803 -0.032 0.000 0.888 148 Q CB -0.076 28.645 28.738 -0.030 0.000 0.951 148 Q HN 0.749 nan 8.270 nan 0.000 0.469 149 A N 0.224 123.031 122.820 -0.022 0.000 2.115 149 A HA 0.017 4.337 4.320 0.000 0.000 0.211 149 A C 1.881 179.452 177.584 -0.022 0.000 1.169 149 A CA 1.265 53.291 52.037 -0.019 0.000 0.787 149 A CB 0.190 19.181 19.000 -0.015 0.000 0.858 149 A HN 0.404 nan 8.150 nan 0.000 0.474 150 T N -6.544 107.995 114.554 -0.024 0.000 2.969 150 T HA 0.416 4.767 4.350 0.000 0.000 0.258 150 T C 1.432 176.113 174.700 -0.032 0.000 0.962 150 T CA 1.128 63.212 62.100 -0.027 0.000 0.903 150 T CB 0.323 69.176 68.868 -0.025 0.000 1.177 150 T HN 1.609 nan 8.240 nan 0.000 0.511 151 G N 1.738 110.518 108.800 -0.033 0.000 2.184 151 G HA2 -0.302 3.658 3.960 0.000 0.000 0.264 151 G HA3 -0.302 3.658 3.960 0.000 0.000 0.264 151 G C -0.117 174.760 174.900 -0.038 0.000 0.975 151 G CA 0.402 45.479 45.100 -0.038 0.000 0.642 151 G HN 0.923 nan 8.290 nan 0.000 0.536 152 E N 0.333 120.514 120.200 -0.032 0.000 2.452 152 E HA 0.309 4.659 4.350 0.000 0.000 0.261 152 E C 0.626 177.211 176.600 -0.025 0.000 0.987 152 E CA -0.291 56.093 56.400 -0.027 0.000 0.926 152 E CB 0.511 30.200 29.700 -0.019 0.000 0.934 152 E HN 0.169 nan 8.360 nan 0.000 0.452 153 V N 7.317 127.218 119.914 -0.023 0.000 2.470 153 V HA 0.010 4.130 4.120 0.000 0.000 0.276 153 V C 1.084 177.173 176.094 -0.008 0.000 1.040 153 V CA 0.389 62.674 62.300 -0.025 0.000 1.008 153 V CB 0.562 32.365 31.823 -0.032 0.000 0.990 153 V HN 0.685 nan 8.190 nan 0.000 0.477 154 I N 2.251 122.822 120.570 0.002 0.000 4.187 154 I HA 0.442 4.613 4.170 0.000 0.000 0.326 154 I C 0.021 176.201 176.117 0.106 0.000 1.302 154 I CA 0.147 61.466 61.300 0.032 0.000 1.196 154 I CB 0.611 38.620 38.000 0.015 0.000 1.095 154 I HN 0.508 nan 8.210 nan 0.000 0.411 155 Y N 1.303 121.556 120.300 -0.078 0.000 2.424 155 Y HA 0.524 5.075 4.550 0.001 0.000 0.323 155 Y C -1.628 174.201 175.900 -0.118 0.000 1.174 155 Y CA -0.799 57.245 58.100 -0.094 0.000 1.060 155 Y CB 1.844 40.233 38.460 -0.118 0.000 1.314 155 Y HN -0.055 nan 8.280 nan 0.000 0.439 156 T N 8.550 122.554 114.554 -0.916 0.000 2.840 156 T HA 0.458 4.809 4.350 0.000 0.000 0.287 156 T C -2.815 171.217 174.700 -1.112 0.000 0.991 156 T CA -1.374 60.264 62.100 -0.770 0.000 0.964 156 T CB 1.719 70.354 68.868 -0.388 0.000 0.954 156 T HN 0.372 nan 8.240 nan 0.000 0.438 157 P HA 0.321 nan 4.420 nan 0.000 0.273 157 P C -2.722 174.366 177.300 -0.353 0.000 1.250 157 P CA -1.563 61.220 63.100 -0.528 0.000 0.793 157 P CB -0.689 30.867 31.700 -0.240 0.000 1.011 158 P HA 0.171 nan 4.420 nan 0.000 0.267 158 P C -0.726 176.469 177.300 -0.175 0.000 1.200 158 P CA 0.297 63.267 63.100 -0.216 0.000 0.772 158 P CB 0.113 31.710 31.700 -0.172 0.000 0.855 159 A N 1.926 124.653 122.820 -0.155 0.000 2.330 159 A HA 0.789 5.109 4.320 0.000 0.000 0.327 159 A C 0.148 177.676 177.584 -0.093 0.000 1.155 159 A CA -0.065 51.902 52.037 -0.116 0.000 0.803 159 A CB 0.734 19.670 19.000 -0.106 0.000 1.208 159 A HN 0.834 nan 8.150 nan 0.000 0.477 160 G N 1.116 109.869 108.800 -0.078 0.000 3.226 160 G HA2 -0.031 3.930 3.960 0.000 0.000 0.685 160 G HA3 -0.031 3.930 3.960 0.000 0.000 0.685 160 G C 0.199 175.059 174.900 -0.067 0.000 1.207 160 G CA 0.147 45.210 45.100 -0.062 0.000 0.877 160 G HN 0.957 nan 8.290 nan 0.000 0.585 161 E N 0.771 120.938 120.200 -0.055 0.000 2.058 161 E HA -0.142 4.208 4.350 0.000 0.000 0.194 161 E C 2.427 178.995 176.600 -0.053 0.000 0.997 161 E CA 1.818 58.183 56.400 -0.058 0.000 0.801 161 E CB -0.034 29.643 29.700 -0.038 0.000 0.746 161 E HN 0.481 nan 8.360 nan 0.000 0.450 162 S N -0.428 115.249 115.700 -0.038 0.000 2.406 162 S HA -0.088 4.382 4.470 0.000 0.000 0.228 162 S C 1.921 176.502 174.600 -0.032 0.000 1.020 162 S CA 0.727 58.911 58.200 -0.028 0.000 0.965 162 S CB 0.105 63.295 63.200 -0.016 0.000 0.798 162 S HN 0.137 nan 8.310 nan 0.000 0.488 163 V N 1.919 121.807 119.914 -0.044 0.000 2.358 163 V HA -0.139 3.981 4.120 0.000 0.000 0.246 163 V C 1.997 178.052 176.094 -0.065 0.000 1.047 163 V CA 1.451 63.721 62.300 -0.049 0.000 1.035 163 V CB -0.580 31.204 31.823 -0.064 0.000 0.658 163 V HN 0.448 nan 8.190 nan 0.000 0.452 164 I N -0.415 120.101 120.570 -0.091 0.000 2.179 164 I HA -0.238 3.932 4.170 0.000 0.000 0.242 164 I C 2.763 178.816 176.117 -0.106 0.000 1.088 164 I CA 1.608 62.830 61.300 -0.131 0.000 1.357 164 I CB -0.458 37.435 38.000 -0.179 0.000 1.051 164 I HN 0.185 nan 8.210 nan 0.000 0.409 165 R N 0.507 120.963 120.500 -0.073 0.000 2.105 165 R HA -0.189 4.151 4.340 0.000 0.000 0.239 165 R C 1.944 178.248 176.300 0.008 0.000 1.135 165 R CA 1.546 57.627 56.100 -0.031 0.000 0.967 165 R CB -0.433 29.858 30.300 -0.015 0.000 0.861 165 R HN 0.431 nan 8.270 nan 0.000 0.442 166 D N 0.721 121.123 120.400 0.003 0.000 2.117 166 D HA -0.123 4.517 4.640 0.000 0.000 0.197 166 D C 2.002 178.329 176.300 0.044 0.000 0.987 166 D CA 1.070 55.086 54.000 0.026 0.000 0.829 166 D CB 0.030 40.840 40.800 0.016 0.000 0.961 166 D HN 0.173 nan 8.370 nan 0.000 0.460 167 L N 0.505 121.736 121.223 0.014 0.000 2.046 167 L HA -0.141 4.199 4.340 0.000 0.000 0.208 167 L C 2.624 179.547 176.870 0.088 0.000 1.077 167 L CA 0.536 55.392 54.840 0.028 0.000 0.747 167 L CB -0.247 41.791 42.059 -0.036 0.000 0.896 167 L HN 0.038 nan 8.230 nan 0.000 0.432 168 L N -0.615 120.640 121.223 0.054 0.000 2.131 168 L HA -0.198 4.142 4.340 0.000 0.000 0.210 168 L C 2.870 179.939 176.870 0.332 0.000 1.092 168 L CA 1.436 56.373 54.840 0.161 0.000 0.759 168 L CB -0.600 41.480 42.059 0.034 0.000 0.903 168 L HN 0.414 nan 8.230 nan 0.000 0.435 169 S N -0.385 115.438 115.700 0.204 0.000 2.368 169 S HA -0.241 4.229 4.470 0.000 0.000 0.225 169 S C 1.849 176.572 174.600 0.205 0.000 1.030 169 S CA 1.440 59.756 58.200 0.193 0.000 0.999 169 S CB -0.677 62.597 63.200 0.122 0.000 0.844 169 S HN 0.532 nan 8.310 nan 0.000 0.459 170 N N 0.366 119.182 118.700 0.194 0.000 2.120 170 N HA -0.189 4.551 4.740 0.000 0.000 0.188 170 N C 1.668 177.333 175.510 0.260 0.000 1.024 170 N CA 1.637 54.802 53.050 0.191 0.000 0.852 170 N CB -0.540 38.036 38.487 0.148 0.000 1.003 170 N HN 0.738 nan 8.380 nan 0.000 0.424 171 W N 2.179 123.545 121.300 0.110 0.000 2.335 171 W HA -0.153 4.508 4.660 0.000 0.000 0.311 171 W C 2.324 178.964 176.519 0.201 0.000 1.213 171 W CA 1.923 59.354 57.345 0.143 0.000 1.274 171 W CB -0.433 29.110 29.460 0.139 0.000 1.148 171 W HN 0.175 nan 8.180 nan 0.000 0.498 172 E N 0.174 120.446 120.200 0.120 0.000 2.077 172 E HA -0.222 4.128 4.350 0.000 0.000 0.193 172 E C 2.299 178.907 176.600 0.014 0.000 0.989 172 E CA 1.564 57.901 56.400 -0.104 0.000 0.800 172 E CB -0.470 29.346 29.700 0.192 0.000 0.746 172 E HN 0.287 nan 8.360 nan 0.000 0.452 173 A N 0.590 123.476 122.820 0.110 0.000 1.908 173 A HA -0.201 4.120 4.320 0.000 0.000 0.218 173 A C 2.002 179.641 177.584 0.092 0.000 1.181 173 A CA 1.399 53.507 52.037 0.119 0.000 0.627 173 A CB -0.907 18.168 19.000 0.127 0.000 0.818 173 A HN 0.519 nan 8.150 nan 0.000 0.445 174 F N 0.511 120.413 119.950 -0.079 0.000 2.146 174 F HA -0.087 4.441 4.527 0.000 0.000 0.298 174 F C 1.868 177.538 175.800 -0.217 0.000 1.096 174 F CA 1.558 59.489 58.000 -0.114 0.000 1.275 174 F CB -0.155 38.791 39.000 -0.090 0.000 1.008 174 F HN 0.126 nan 8.300 nan 0.000 0.480 175 L N -0.821 120.218 121.223 -0.306 0.000 2.265 175 L HA -0.193 4.148 4.340 0.000 0.000 0.215 175 L C 1.308 177.868 176.870 -0.518 0.000 1.117 175 L CA 0.940 55.455 54.840 -0.542 0.000 0.782 175 L CB -0.674 40.912 42.059 -0.788 0.000 0.914 175 L HN 0.259 nan 8.230 nan 0.000 0.441 176 H N -1.547 117.459 119.070 -0.107 0.000 2.528 176 H HA 0.182 4.738 4.556 0.000 0.000 0.282 176 H C -0.034 175.249 175.328 -0.076 0.000 1.097 176 H CA -0.379 55.633 56.048 -0.060 0.000 1.121 176 H CB 0.064 29.801 29.762 -0.042 0.000 1.590 176 H HN 0.198 nan 8.280 nan 0.000 0.553 177 N N 2.230 120.882 118.700 -0.081 0.000 2.513 177 N HA -0.059 4.682 4.740 0.000 0.000 0.268 177 N C 0.153 175.617 175.510 -0.077 0.000 1.180 177 N CA -0.156 52.844 53.050 -0.084 0.000 0.948 177 N CB 0.861 39.239 38.487 -0.181 0.000 1.083 177 N HN 0.056 nan 8.380 nan 0.000 0.455 178 Q N 2.345 122.122 119.800 -0.038 0.000 2.307 178 Q HA 0.227 4.567 4.340 0.000 0.000 0.261 178 Q C -1.501 174.471 176.000 -0.047 0.000 1.051 178 Q CA 0.036 55.819 55.803 -0.034 0.000 0.911 178 Q CB -0.009 28.720 28.738 -0.015 0.000 1.227 178 Q HN 0.709 nan 8.270 nan 0.000 0.418 179 D N 0.582 120.947 120.400 -0.058 0.000 2.692 179 D HA 0.225 4.866 4.640 0.000 0.000 0.303 179 D C -0.942 175.329 176.300 -0.048 0.000 1.278 179 D CA -0.655 53.311 54.000 -0.056 0.000 0.852 179 D CB 0.172 40.922 40.800 -0.082 0.000 1.375 179 D HN 0.265 nan 8.370 nan 0.000 0.453 180 D N -0.680 119.697 120.400 -0.038 0.000 2.462 180 D HA 0.217 4.857 4.640 0.000 0.000 0.221 180 D C -0.621 175.663 176.300 -0.027 0.000 1.173 180 D CA -0.088 53.895 54.000 -0.029 0.000 0.831 180 D CB 0.543 41.331 40.800 -0.020 0.000 1.001 180 D HN 0.272 nan 8.370 nan 0.000 0.499 181 V N 1.185 121.077 119.914 -0.036 0.000 2.614 181 V HA 0.047 4.167 4.120 0.000 0.000 0.291 181 V C 0.806 176.893 176.094 -0.012 0.000 1.049 181 V CA -0.699 61.587 62.300 -0.022 0.000 1.038 181 V CB 1.321 33.127 31.823 -0.029 0.000 0.980 181 V HN 0.215 nan 8.190 nan 0.000 0.481 182 D N 6.115 126.518 120.400 0.006 0.000 2.488 182 D HA 0.017 4.657 4.640 0.000 0.000 0.238 182 D C -1.516 174.808 176.300 0.041 0.000 1.138 182 D CA -1.058 52.950 54.000 0.013 0.000 0.873 182 D CB 1.844 42.653 40.800 0.015 0.000 1.183 182 D HN 0.269 nan 8.370 nan 0.000 0.458 183 P HA -0.119 nan 4.420 nan 0.000 0.218 183 P C 1.667 179.087 177.300 0.200 0.000 1.148 183 P CA 0.849 64.019 63.100 0.116 0.000 0.822 183 P CB 0.184 31.872 31.700 -0.020 0.000 0.784 184 L N -1.450 119.838 121.223 0.107 0.000 2.093 184 L HA -0.138 4.202 4.340 0.000 0.000 0.208 184 L C 2.492 179.437 176.870 0.125 0.000 1.085 184 L CA 1.289 56.193 54.840 0.106 0.000 0.755 184 L CB -0.800 41.280 42.059 0.035 0.000 0.904 184 L HN -0.075 nan 8.230 nan 0.000 0.435 185 I N -0.545 120.092 120.570 0.111 0.000 2.179 185 I HA -0.217 3.953 4.170 0.000 0.000 0.242 185 I C 1.535 177.782 176.117 0.217 0.000 1.088 185 I CA 0.972 62.352 61.300 0.134 0.000 1.357 185 I CB -0.257 37.803 38.000 0.099 0.000 1.051 185 I HN 0.176 nan 8.210 nan 0.000 0.409 191 H N -0.504 118.856 119.070 0.482 0.000 2.321 191 H HA -0.142 4.415 4.556 0.000 0.000 0.300 191 H C 1.783 177.339 175.328 0.380 0.000 1.087 191 H CA 2.835 59.170 56.048 0.478 0.000 1.319 191 H CB -0.543 29.559 29.762 0.567 0.000 1.379 191 H HN 0.612 nan 8.280 nan 0.000 0.501 192 Y N 1.037 121.465 120.300 0.214 0.000 2.081 192 Y HA -0.330 4.221 4.550 0.001 0.000 0.280 192 Y C 2.689 178.475 175.900 -0.189 0.000 1.163 192 Y CA 2.581 60.487 58.100 -0.323 0.000 1.135 192 Y CB -0.682 37.429 38.460 -0.581 0.000 0.970 192 Y HN 0.326 nan 8.280 nan 0.000 0.498 193 Q N -0.211 119.481 119.800 -0.180 0.000 2.050 193 Q HA -0.215 4.125 4.340 0.000 0.000 0.202 193 Q C 2.174 178.014 176.000 -0.268 0.000 0.980 193 Q CA 2.265 57.925 55.803 -0.238 0.000 0.840 193 Q CB -0.909 27.921 28.738 0.152 0.000 0.898 193 Q HN 0.611 nan 8.270 nan 0.000 0.424 194 F N 0.718 120.520 119.950 -0.247 0.000 2.134 194 F HA -0.191 4.336 4.527 0.000 0.000 0.299 194 F C 1.902 177.512 175.800 -0.317 0.000 1.097 194 F CA 1.609 59.384 58.000 -0.375 0.000 1.264 194 F CB 0.054 38.861 39.000 -0.321 0.000 1.001 194 F HN 0.131 nan 8.300 nan 0.000 0.479 195 E N 0.426 120.507 120.200 -0.199 0.000 2.106 195 E HA -0.152 4.198 4.350 0.000 0.000 0.192 195 E C 2.389 178.798 176.600 -0.318 0.000 0.984 195 E CA 1.115 57.376 56.400 -0.231 0.000 0.806 195 E CB -0.893 28.607 29.700 -0.334 0.000 0.750 195 E HN 0.486 nan 8.360 nan 0.000 0.458 196 A N 1.054 123.531 122.820 -0.572 0.000 1.898 196 A HA -0.107 4.213 4.320 0.000 0.000 0.216 196 A C 2.346 179.813 177.584 -0.194 0.000 1.181 196 A CA 0.969 52.712 52.037 -0.490 0.000 0.620 196 A CB -0.605 17.893 19.000 -0.835 0.000 0.819 196 A HN 0.171 nan 8.150 nan 0.000 0.442 197 I N -2.066 118.321 120.570 -0.305 0.000 2.179 197 I HA -0.221 3.949 4.170 0.000 0.000 0.242 197 I C 1.163 177.136 176.117 -0.240 0.000 1.088 197 I CA 1.376 62.502 61.300 -0.290 0.000 1.357 197 I CB -0.485 37.255 38.000 -0.434 0.000 1.051 197 I HN 0.638 nan 8.210 nan 0.000 0.409 198 H N 0.327 119.120 119.070 -0.462 0.000 2.680 198 H HA -0.095 4.462 4.556 0.000 0.000 0.328 198 H C -1.886 173.199 175.328 -0.404 0.000 1.139 198 H CA -0.092 55.744 56.048 -0.353 0.000 1.124 198 H CB -0.481 29.180 29.762 -0.169 0.000 1.584 198 H HN 0.225 nan 8.280 nan 0.000 0.410 199 P HA -0.045 nan 4.420 nan 0.000 0.229 199 P C -0.092 176.778 177.300 -0.716 0.000 1.160 199 P CA 0.976 63.618 63.100 -0.762 0.000 0.777 199 P CB 0.233 31.267 31.700 -1.111 0.000 0.814 200 F N -0.273 119.505 119.950 -0.287 0.000 2.541 200 F HA 0.339 4.866 4.527 0.000 0.000 0.331 200 F C 2.190 177.883 175.800 -0.178 0.000 1.057 200 F CA -1.225 56.664 58.000 -0.185 0.000 0.975 200 F CB 0.432 39.346 39.000 -0.142 0.000 1.246 200 F HN -0.342 nan 8.300 nan 0.000 0.484 201 I N -1.953 118.694 120.570 0.129 0.000 2.614 201 I HA 0.069 4.239 4.170 0.000 0.000 0.258 201 I C -0.207 175.953 176.117 0.071 0.000 1.189 201 I CA 1.407 62.755 61.300 0.081 0.000 1.462 201 I CB -0.071 37.968 38.000 0.065 0.000 1.092 201 I HN 0.421 nan 8.210 nan 0.000 0.442 202 D N -0.616 119.818 120.400 0.057 0.000 2.653 202 D HA 0.411 5.051 4.640 0.000 0.000 0.258 202 D C 0.286 176.589 176.300 0.006 0.000 1.252 202 D CA 0.424 54.445 54.000 0.035 0.000 0.777 202 D CB 1.715 42.533 40.800 0.030 0.000 1.339 202 D HN 0.170 nan 8.370 nan 0.000 0.422 203 G N 1.386 110.203 108.800 0.029 0.000 2.143 203 G HA2 -0.296 3.664 3.960 0.000 0.000 0.249 203 G HA3 -0.296 3.664 3.960 0.000 0.000 0.249 203 G C 0.907 175.876 174.900 0.114 0.000 0.981 203 G CA 0.587 45.704 45.100 0.029 0.000 0.665 203 G HN 0.493 nan 8.290 nan 0.000 0.528 204 N N 0.629 119.412 118.700 0.137 0.000 2.106 204 N HA -0.097 4.643 4.740 0.000 0.000 0.188 204 N C 2.452 178.175 175.510 0.355 0.000 1.029 204 N CA 1.670 54.864 53.050 0.240 0.000 0.848 204 N CB -0.536 37.871 38.487 -0.132 0.000 1.007 204 N HN 0.514 nan 8.380 nan 0.000 0.423 205 G N 1.689 110.679 108.800 0.317 0.000 2.421 205 G HA2 -0.239 3.722 3.960 0.000 0.000 0.216 205 G HA3 -0.239 3.722 3.960 0.000 0.000 0.216 205 G C 1.762 176.901 174.900 0.398 0.000 1.171 205 G CA 0.459 45.800 45.100 0.401 0.000 0.775 205 G HN 0.275 nan 8.290 nan 0.000 0.543 206 R N -0.382 120.321 120.500 0.339 0.000 2.073 206 R HA -0.035 4.305 4.340 0.000 0.000 0.234 206 R C 2.920 179.382 176.300 0.270 0.000 1.134 206 R CA 1.745 58.088 56.100 0.405 0.000 0.952 206 R CB -0.727 29.823 30.300 0.417 0.000 0.850 206 R HN 0.280 nan 8.270 nan 0.000 0.433 207 T N -0.126 114.535 114.554 0.180 0.000 2.720 207 T HA -0.135 4.216 4.350 0.000 0.000 0.268 207 T C 1.869 176.555 174.700 -0.023 0.000 1.037 207 T CA 1.510 63.647 62.100 0.062 0.000 1.144 207 T CB -0.563 68.400 68.868 0.158 0.000 0.864 207 T HN 0.556 nan 8.240 nan 0.000 0.444 208 G N 1.361 110.208 108.800 0.079 0.000 2.440 208 G HA2 -0.233 3.727 3.960 0.000 0.000 0.218 208 G HA3 -0.233 3.727 3.960 0.000 0.000 0.218 208 G C 1.718 176.707 174.900 0.149 0.000 1.154 208 G CA 0.422 45.534 45.100 0.019 0.000 0.767 208 G HN 0.424 nan 8.290 nan 0.000 0.552 209 R N -0.306 120.333 120.500 0.232 0.000 2.115 209 R HA 0.028 4.368 4.340 0.000 0.000 0.230 209 R C 2.647 179.029 176.300 0.136 0.000 1.111 209 R CA 0.879 57.070 56.100 0.152 0.000 0.976 209 R CB -0.367 30.080 30.300 0.245 0.000 0.870 209 R HN 0.318 nan 8.270 nan 0.000 0.445 210 V N 1.551 121.514 119.914 0.083 0.000 2.295 210 V HA -0.230 3.891 4.120 0.000 0.000 0.246 210 V C 2.288 178.400 176.094 0.031 0.000 1.049 210 V CA 1.625 63.913 62.300 -0.020 0.000 1.024 210 V CB -0.420 31.277 31.823 -0.209 0.000 0.648 210 V HN 0.262 nan 8.190 nan 0.000 0.447 211 L N 0.370 121.604 121.223 0.017 0.000 2.079 211 L HA -0.202 4.138 4.340 0.000 0.000 0.210 211 L C 2.480 179.439 176.870 0.149 0.000 1.081 211 L CA 1.420 56.310 54.840 0.083 0.000 0.752 211 L CB -0.796 41.282 42.059 0.032 0.000 0.896 211 L HN 0.391 nan 8.230 nan 0.000 0.433 212 N N 0.060 118.827 118.700 0.112 0.000 2.069 212 N HA -0.184 4.556 4.740 0.000 0.000 0.191 212 N C 1.757 177.358 175.510 0.152 0.000 1.031 212 N CA 1.388 54.514 53.050 0.126 0.000 0.852 212 N CB -0.206 38.285 38.487 0.008 0.000 1.018 212 N HN 0.207 nan 8.380 nan 0.000 0.423 213 I N 1.059 121.695 120.570 0.110 0.000 2.286 213 I HA -0.111 4.059 4.170 0.000 0.000 0.245 213 I C 2.199 178.378 176.117 0.102 0.000 1.104 213 I CA 0.635 61.990 61.300 0.092 0.000 1.397 213 I CB -1.118 36.929 38.000 0.079 0.000 1.072 213 I HN 0.099 nan 8.210 nan 0.000 0.417 214 L N -0.629 120.671 121.223 0.129 0.000 2.083 214 L HA -0.263 4.078 4.340 0.000 0.000 0.209 214 L C 2.709 179.670 176.870 0.151 0.000 1.083 214 L CA 1.380 56.307 54.840 0.146 0.000 0.752 214 L CB -0.876 41.273 42.059 0.151 0.000 0.899 214 L HN 0.182 nan 8.230 nan 0.000 0.433 215 Y N 0.906 121.237 120.300 0.051 0.000 2.200 215 Y HA -0.209 4.341 4.550 0.000 0.000 0.290 215 Y C 2.350 178.259 175.900 0.015 0.000 1.137 215 Y CA 1.367 59.477 58.100 0.017 0.000 1.163 215 Y CB -0.213 38.258 38.460 0.018 0.000 0.988 215 Y HN -0.016 nan 8.280 nan 0.000 0.518 216 L N -0.429 120.793 121.223 -0.002 0.000 2.079 216 L HA -0.257 4.083 4.340 0.000 0.000 0.210 216 L C 2.383 179.191 176.870 -0.105 0.000 1.081 216 L CA 1.588 56.372 54.840 -0.092 0.000 0.752 216 L CB -0.611 41.448 42.059 0.001 0.000 0.896 216 L HN 0.273 nan 8.230 nan 0.000 0.433 217 I N -0.089 120.464 120.570 -0.029 0.000 2.252 217 I HA -0.284 3.887 4.170 0.000 0.000 0.245 217 I C 2.217 178.326 176.117 -0.013 0.000 1.102 217 I CA 1.503 62.813 61.300 0.016 0.000 1.385 217 I CB -0.345 37.726 38.000 0.118 0.000 1.064 217 I HN 0.280 nan 8.210 nan 0.000 0.414 218 D N 0.518 120.890 120.400 -0.048 0.000 2.144 218 D HA -0.215 4.425 4.640 0.000 0.000 0.199 218 D C 2.014 178.225 176.300 -0.149 0.000 0.984 218 D CA 1.184 55.143 54.000 -0.067 0.000 0.834 218 D CB 0.120 40.890 40.800 -0.049 0.000 0.955 218 D HN 0.174 nan 8.370 nan 0.000 0.465 219 Q N -0.235 119.390 119.800 -0.291 0.000 2.403 219 Q HA 0.046 4.386 4.340 0.000 0.000 0.203 219 Q C 0.283 176.186 176.000 -0.161 0.000 0.932 219 Q CA 0.209 55.834 55.803 -0.297 0.000 0.945 219 Q CB 0.320 28.750 28.738 -0.513 0.000 1.045 219 Q HN 0.523 nan 8.270 nan 0.000 0.511 220 Q N -0.548 119.188 119.800 -0.105 0.000 2.494 220 Q HA -0.202 4.139 4.340 0.000 0.000 0.266 220 Q C 0.623 176.592 176.000 -0.053 0.000 1.053 220 Q CA 0.379 56.149 55.803 -0.055 0.000 1.029 220 Q CB -1.820 26.893 28.738 -0.041 0.000 1.423 220 Q HN 0.367 nan 8.270 nan 0.000 0.516 221 L N -0.614 120.566 121.223 -0.071 0.000 2.446 221 L HA 0.187 4.528 4.340 0.000 0.000 0.219 221 L C 0.740 177.590 176.870 -0.033 0.000 1.116 221 L CA 0.715 55.523 54.840 -0.053 0.000 0.844 221 L CB 0.253 42.274 42.059 -0.062 0.000 0.970 221 L HN 0.164 nan 8.230 nan 0.000 0.457 222 L N -1.607 119.599 121.223 -0.028 0.000 2.434 222 L HA 0.247 4.587 4.340 0.000 0.000 0.260 222 L C 0.539 177.410 176.870 0.000 0.000 0.983 222 L CA -0.233 54.596 54.840 -0.018 0.000 0.820 222 L CB 2.279 44.321 42.059 -0.028 0.000 1.361 222 L HN -0.159 nan 8.230 nan 0.000 0.410 223 S N -0.228 115.477 115.700 0.008 0.000 2.539 223 S HA 0.628 5.098 4.470 0.000 0.000 0.221 223 S C 0.158 174.789 174.600 0.052 0.000 0.987 223 S CA 0.050 58.286 58.200 0.060 0.000 0.929 223 S CB 0.666 63.906 63.200 0.067 0.000 0.832 223 S HN 0.658 nan 8.310 nan 0.000 0.492 224 A N 1.747 124.489 122.820 -0.129 0.000 2.612 224 A HA 0.717 5.038 4.320 0.000 0.000 0.293 224 A C -3.229 174.096 177.584 -0.431 0.000 1.075 224 A CA -1.600 50.153 52.037 -0.474 0.000 0.680 224 A CB 0.710 19.571 19.000 -0.231 0.000 1.279 224 A HN 0.048 nan 8.150 nan 0.000 0.411 225 P HA 0.241 nan 4.420 nan 0.000 0.237 225 P C 0.128 177.366 177.300 -0.103 0.000 1.788 225 P CA 0.344 63.289 63.100 -0.258 0.000 1.061 225 P CB -0.733 30.828 31.700 -0.232 0.000 1.967 226 I N -1.183 119.354 120.570 -0.056 0.000 4.009 226 I HA 0.326 4.497 4.170 0.000 0.000 0.331 226 I C -0.295 175.865 176.117 0.072 0.000 1.462 226 I CA -0.673 60.635 61.300 0.013 0.000 1.117 226 I CB 0.418 38.422 38.000 0.007 0.000 1.091 226 I HN -0.078 nan 8.210 nan 0.000 0.410 227 L N 1.623 122.891 121.223 0.075 0.000 2.272 227 L HA 0.407 4.747 4.340 0.000 0.000 0.289 227 L C -0.605 176.380 176.870 0.192 0.000 1.032 227 L CA -0.607 54.304 54.840 0.118 0.000 0.810 227 L CB 0.890 42.988 42.059 0.066 0.000 1.205 227 L HN 0.170 nan 8.230 nan 0.000 0.422 228 Y N 5.730 126.071 120.300 0.069 0.000 2.724 228 Y HA 0.137 4.687 4.550 0.001 0.000 0.354 228 Y C 0.783 176.649 175.900 -0.057 0.000 1.270 228 Y CA -0.369 57.732 58.100 0.002 0.000 1.902 228 Y CB 0.133 38.575 38.460 -0.031 0.000 1.981 228 Y HN 0.769 nan 8.280 nan 0.000 0.428 229 L N 2.001 123.299 121.223 0.125 0.000 2.141 229 L HA -0.129 4.211 4.340 0.000 0.000 0.209 229 L C 2.381 179.192 176.870 -0.098 0.000 1.094 229 L CA 2.271 57.096 54.840 -0.025 0.000 0.763 229 L CB -0.820 41.237 42.059 -0.005 0.000 0.908 229 L HN 0.541 nan 8.230 nan 0.000 0.437 230 S N -1.043 114.640 115.700 -0.028 0.000 2.447 230 S HA -0.242 4.229 4.470 0.000 0.000 0.233 230 S C 2.179 176.612 174.600 -0.279 0.000 1.006 230 S CA 0.910 59.061 58.200 -0.081 0.000 0.957 230 S CB -0.709 62.522 63.200 0.052 0.000 0.773 230 S HN 0.568 nan 8.310 nan 0.000 0.507 231 R N -0.173 119.876 120.500 -0.753 0.000 2.091 231 R HA -0.175 4.165 4.340 0.000 0.000 0.238 231 R C 2.193 178.234 176.300 -0.431 0.000 1.136 231 R CA 1.759 57.281 56.100 -0.963 0.000 0.959 231 R CB -0.544 28.777 30.300 -1.632 0.000 0.856 231 R HN 0.605 nan 8.270 nan 0.000 0.437 232 Y N 0.614 120.671 120.300 -0.406 0.000 2.263 232 Y HA -0.072 4.478 4.550 0.000 0.000 0.292 232 Y C 1.878 177.731 175.900 -0.078 0.000 1.130 232 Y CA 1.505 59.483 58.100 -0.202 0.000 1.179 232 Y CB 0.046 38.345 38.460 -0.268 0.000 0.998 232 Y HN 0.023 nan 8.280 nan 0.000 0.532 233 I N -1.395 119.181 120.570 0.011 0.000 2.252 233 I HA -0.288 3.883 4.170 0.000 0.000 0.245 233 I C 2.218 178.266 176.117 -0.115 0.000 1.102 233 I CA 1.048 62.309 61.300 -0.066 0.000 1.385 233 I CB -0.616 37.180 38.000 -0.340 0.000 1.064 233 I HN 0.032 nan 8.210 nan 0.000 0.414 234 V N 1.238 121.061 119.914 -0.152 0.000 2.332 234 V HA -0.335 3.785 4.120 0.000 0.000 0.248 234 V C 2.669 178.669 176.094 -0.155 0.000 1.055 234 V CA 2.220 64.442 62.300 -0.130 0.000 1.038 234 V CB -0.885 30.851 31.823 -0.145 0.000 0.651 234 V HN 0.529 nan 8.190 nan 0.000 0.450 235 A N -1.782 120.889 122.820 -0.247 0.000 2.014 235 A HA -0.111 4.209 4.320 0.000 0.000 0.218 235 A C 1.454 178.690 177.584 -0.581 0.000 1.163 235 A CA 1.013 52.801 52.037 -0.415 0.000 0.652 235 A CB -0.326 18.348 19.000 -0.544 0.000 0.808 235 A HN 0.725 nan 8.150 nan 0.000 0.449 236 H N -1.370 117.597 119.070 -0.171 0.000 2.534 236 H HA 0.217 4.773 4.556 0.000 0.000 0.250 236 H C 0.876 176.269 175.328 0.107 0.000 1.256 236 H CA -0.116 55.915 56.048 -0.028 0.000 1.000 236 H CB 0.393 30.137 29.762 -0.030 0.000 1.801 236 H HN 0.501 nan 8.280 nan 0.000 0.569 237 K N 0.868 121.341 120.400 0.121 0.000 2.057 237 K HA -0.162 4.158 4.320 0.000 0.000 0.206 237 K C 1.384 178.139 176.600 0.258 0.000 1.050 237 K CA 1.330 57.718 56.287 0.168 0.000 0.935 237 K CB 0.538 33.135 32.500 0.162 0.000 0.715 237 K HN 0.149 nan 8.250 nan 0.000 0.439 238 Q N 0.966 120.890 119.800 0.206 0.000 2.050 238 Q HA -0.156 4.185 4.340 0.000 0.000 0.202 238 Q C 1.744 177.833 176.000 0.149 0.000 0.980 238 Q CA 1.857 57.778 55.803 0.196 0.000 0.840 238 Q CB -0.156 28.655 28.738 0.121 0.000 0.898 238 Q HN 0.339 nan 8.270 nan 0.000 0.424 239 D N -0.840 119.630 120.400 0.118 0.000 2.117 239 D HA -0.179 4.461 4.640 0.000 0.000 0.197 239 D C 1.682 177.862 176.300 -0.199 0.000 0.987 239 D CA 0.969 54.969 54.000 0.001 0.000 0.829 239 D CB -0.355 40.504 40.800 0.099 0.000 0.961 239 D HN 0.249 nan 8.370 nan 0.000 0.460 240 Y N 0.848 120.941 120.300 -0.345 0.000 2.081 240 Y HA -0.344 4.206 4.550 0.000 0.000 0.280 240 Y C 2.130 177.875 175.900 -0.258 0.000 1.163 240 Y CA 1.654 59.528 58.100 -0.378 0.000 1.135 240 Y CB -0.722 37.612 38.460 -0.210 0.000 0.970 240 Y HN -0.019 nan 8.280 nan 0.000 0.498 241 Y N -0.076 120.238 120.300 0.024 0.000 2.200 241 Y HA -0.147 4.403 4.550 0.000 0.000 0.290 241 Y C 2.847 178.647 175.900 -0.167 0.000 1.137 241 Y CA 1.758 59.777 58.100 -0.134 0.000 1.163 241 Y CB -0.828 37.618 38.460 -0.023 0.000 0.988 241 Y HN 0.080 nan 8.280 nan 0.000 0.518 242 R N 0.464 120.985 120.500 0.035 0.000 2.073 242 R HA -0.146 4.194 4.340 0.000 0.000 0.234 242 R C 1.947 178.186 176.300 -0.101 0.000 1.134 242 R CA 1.541 57.624 56.100 -0.028 0.000 0.952 242 R CB -0.496 29.801 30.300 -0.004 0.000 0.850 242 R HN 0.347 nan 8.270 nan 0.000 0.433 243 L N 0.609 121.762 121.223 -0.116 0.000 2.093 243 L HA -0.147 4.193 4.340 0.000 0.000 0.208 243 L C 2.470 179.189 176.870 -0.250 0.000 1.085 243 L CA 0.831 55.620 54.840 -0.085 0.000 0.755 243 L CB -0.384 41.699 42.059 0.039 0.000 0.904 243 L HN 0.257 nan 8.230 nan 0.000 0.435 244 L N -0.554 120.399 121.223 -0.450 0.000 1.989 244 L HA -0.274 4.067 4.340 0.000 0.000 0.211 244 L C 2.590 179.173 176.870 -0.478 0.000 1.071 244 L CA 1.125 55.529 54.840 -0.726 0.000 0.749 244 L CB -0.487 41.127 42.059 -0.743 0.000 0.890 244 L HN 0.244 nan 8.230 nan 0.000 0.431 245 L N 0.105 121.120 121.223 -0.347 0.000 2.083 245 L HA -0.194 4.146 4.340 0.000 0.000 0.209 245 L C 2.184 178.880 176.870 -0.290 0.000 1.083 245 L CA 1.729 56.385 54.840 -0.306 0.000 0.752 245 L CB -0.792 41.146 42.059 -0.201 0.000 0.899 245 L HN 0.259 nan 8.230 nan 0.000 0.433 246 N N -0.817 117.726 118.700 -0.263 0.000 2.289 246 N HA -0.129 4.611 4.740 0.000 0.000 0.184 246 N C 1.861 177.155 175.510 -0.360 0.000 1.016 246 N CA 1.422 54.329 53.050 -0.237 0.000 0.872 246 N CB -0.394 37.997 38.487 -0.159 0.000 0.973 246 N HN 0.276 nan 8.380 nan 0.000 0.433 247 V N 0.723 120.286 119.914 -0.584 0.000 2.307 247 V HA -0.198 3.922 4.120 0.000 0.000 0.245 247 V C 2.159 177.791 176.094 -0.770 0.000 1.045 247 V CA 1.836 63.535 62.300 -1.002 0.000 1.024 247 V CB -0.980 29.695 31.823 -1.913 0.000 0.651 247 V HN 0.323 nan 8.190 nan 0.000 0.449 248 T N 0.233 114.480 114.554 -0.513 0.000 2.708 248 T HA -0.183 4.168 4.350 0.000 0.000 0.266 248 T C 2.001 176.601 174.700 -0.166 0.000 1.037 248 T CA 2.228 64.174 62.100 -0.256 0.000 1.146 248 T CB -0.428 68.275 68.868 -0.276 0.000 0.865 248 T HN 0.766 nan 8.240 nan 0.000 0.435 249 T N -0.422 114.028 114.554 -0.173 0.000 2.978 249 T HA 0.048 4.398 4.350 0.000 0.000 0.262 249 T C 1.598 176.244 174.700 -0.090 0.000 1.063 249 T CA 0.472 62.515 62.100 -0.095 0.000 1.140 249 T CB 0.069 68.889 68.868 -0.079 0.000 0.886 249 T HN 0.151 nan 8.240 nan 0.000 0.470 250 Q N 0.056 119.778 119.800 -0.130 0.000 2.149 250 Q HA 0.276 4.616 4.340 0.000 0.000 0.221 250 Q C -0.147 175.791 176.000 -0.103 0.000 0.807 250 Q CA 0.025 55.773 55.803 -0.093 0.000 1.000 250 Q CB 0.778 29.468 28.738 -0.080 0.000 1.157 250 Q HN 0.604 nan 8.270 nan 0.000 0.487 251 Q N 0.388 120.077 119.800 -0.185 0.000 2.481 251 Q HA -0.203 4.138 4.340 0.000 0.000 0.272 251 Q C -0.788 175.118 176.000 -0.156 0.000 1.157 251 Q CA 0.847 56.539 55.803 -0.186 0.000 0.935 251 Q CB -2.133 26.631 28.738 0.043 0.000 1.338 251 Q HN 0.395 nan 8.270 nan 0.000 0.494 252 E N -0.666 119.385 120.200 -0.249 0.000 2.148 252 E HA -0.007 4.344 4.350 0.000 0.000 0.308 252 E C 0.113 176.645 176.600 -0.112 0.000 1.278 252 E CA -0.272 56.061 56.400 -0.113 0.000 1.368 252 E CB -0.209 29.440 29.700 -0.084 0.000 1.229 252 E HN 0.422 nan 8.360 nan 0.000 0.494 253 W N 0.939 122.219 121.300 -0.033 0.000 2.358 253 W HA -0.204 4.456 4.660 0.000 0.000 0.303 253 W C 2.487 179.075 176.519 0.115 0.000 1.208 253 W CA 0.886 58.247 57.345 0.026 0.000 1.274 253 W CB -0.035 29.431 29.460 0.010 0.000 1.138 253 W HN 0.446 nan 8.180 nan 0.000 0.515 254 Q N 0.714 120.696 119.800 0.304 0.000 2.030 254 Q HA -0.211 4.130 4.340 0.000 0.000 0.204 254 Q C -0.368 175.738 176.000 0.177 0.000 0.986 254 Q CA 2.393 58.322 55.803 0.209 0.000 0.843 254 Q CB -1.324 27.500 28.738 0.142 0.000 0.904 254 Q HN 0.065 nan 8.270 nan 0.000 0.420 255 P HA -0.202 nan 4.420 nan 0.000 0.218 255 P C 1.015 178.438 177.300 0.205 0.000 1.149 255 P CA 1.170 64.358 63.100 0.147 0.000 0.817 255 P CB -0.696 31.070 31.700 0.111 0.000 0.785 256 W N 1.419 122.751 121.300 0.053 0.000 2.355 256 W HA -0.152 4.508 4.660 0.000 0.000 0.309 256 W C 1.843 178.490 176.519 0.214 0.000 1.206 256 W CA 0.915 58.307 57.345 0.078 0.000 1.284 256 W CB -0.783 28.647 29.460 -0.050 0.000 1.145 256 W HN -0.182 nan 8.180 nan 0.000 0.502 257 I N 0.849 121.437 120.570 0.030 0.000 2.179 257 I HA -0.350 3.820 4.170 0.000 0.000 0.242 257 I C 2.529 178.594 176.117 -0.088 0.000 1.088 257 I CA 1.583 62.851 61.300 -0.055 0.000 1.357 257 I CB -0.678 37.419 38.000 0.161 0.000 1.051 257 I HN -0.106 nan 8.210 nan 0.000 0.409 258 I N 0.138 120.711 120.570 0.005 0.000 2.208 258 I HA -0.342 3.828 4.170 0.000 0.000 0.245 258 I C 2.530 178.617 176.117 -0.050 0.000 1.097 258 I CA 1.617 62.911 61.300 -0.009 0.000 1.363 258 I CB -0.427 37.595 38.000 0.036 0.000 1.051 258 I HN 0.170 nan 8.210 nan 0.000 0.413 259 F N 1.682 121.532 119.950 -0.166 0.000 2.091 259 F HA -0.284 4.243 4.527 0.000 0.000 0.299 259 F C 2.371 177.979 175.800 -0.320 0.000 1.103 259 F CA 1.781 59.677 58.000 -0.174 0.000 1.228 259 F CB -0.084 38.852 39.000 -0.107 0.000 0.984 259 F HN -0.109 nan 8.300 nan 0.000 0.477 260 I N 0.432 120.801 120.570 -0.335 0.000 2.315 260 I HA -0.268 3.903 4.170 0.000 0.000 0.248 260 I C 2.455 178.357 176.117 -0.358 0.000 1.117 260 I CA 1.259 62.318 61.300 -0.403 0.000 1.404 260 I CB -1.393 36.377 38.000 -0.383 0.000 1.071 260 I HN 0.297 nan 8.210 nan 0.000 0.419 261 L N 0.579 121.644 121.223 -0.263 0.000 2.012 261 L HA -0.246 4.094 4.340 0.000 0.000 0.210 261 L C 2.321 179.012 176.870 -0.299 0.000 1.073 261 L CA 1.365 56.080 54.840 -0.209 0.000 0.748 261 L CB -0.805 41.180 42.059 -0.122 0.000 0.891 261 L HN 0.266 nan 8.230 nan 0.000 0.431 262 N N 0.363 118.836 118.700 -0.378 0.000 2.104 262 N HA -0.174 4.566 4.740 0.000 0.000 0.190 262 N C 1.861 176.868 175.510 -0.838 0.000 1.024 262 N CA 1.567 54.328 53.050 -0.481 0.000 0.853 262 N CB -0.432 37.798 38.487 -0.427 0.000 1.008 262 N HN 0.344 nan 8.380 nan 0.000 0.424 263 A N 0.733 122.836 122.820 -1.194 0.000 1.883 263 A HA -0.115 4.206 4.320 0.000 0.000 0.217 263 A C 2.514 179.724 177.584 -0.625 0.000 1.186 263 A CA 1.617 52.843 52.037 -1.352 0.000 0.624 263 A CB -0.910 17.489 19.000 -1.002 0.000 0.822 263 A HN 0.109 nan 8.150 nan 0.000 0.444 264 V N 0.034 119.703 119.914 -0.408 0.000 2.295 264 V HA -0.287 3.834 4.120 0.000 0.000 0.246 264 V C 2.548 178.528 176.094 -0.189 0.000 1.049 264 V CA 2.367 64.530 62.300 -0.227 0.000 1.024 264 V CB -0.786 30.945 31.823 -0.153 0.000 0.648 264 V HN 0.773 nan 8.190 nan 0.000 0.447 265 E N -0.351 119.722 120.200 -0.211 0.000 2.038 265 E HA -0.283 4.067 4.350 0.000 0.000 0.195 265 E C 2.350 178.878 176.600 -0.120 0.000 1.000 265 E CA 1.589 57.902 56.400 -0.145 0.000 0.803 265 E CB -0.059 29.557 29.700 -0.141 0.000 0.750 265 E HN 0.538 nan 8.360 nan 0.000 0.448 266 Q N -0.341 119.358 119.800 -0.169 0.000 2.079 266 Q HA -0.122 4.218 4.340 0.000 0.000 0.200 266 Q C 2.476 178.485 176.000 0.014 0.000 0.974 266 Q CA 2.080 57.849 55.803 -0.056 0.000 0.840 266 Q CB -0.671 28.046 28.738 -0.034 0.000 0.898 266 Q HN 0.525 nan 8.270 nan 0.000 0.430 267 T N -1.444 113.074 114.554 -0.059 0.000 2.857 267 T HA 0.086 4.436 4.350 0.000 0.000 0.266 267 T C 2.006 176.763 174.700 0.094 0.000 1.048 267 T CA 1.119 63.225 62.100 0.011 0.000 1.139 267 T CB -0.200 68.612 68.868 -0.092 0.000 0.874 267 T HN 0.207 nan 8.240 nan 0.000 0.455 268 A N 2.293 125.120 122.820 0.012 0.000 1.877 268 A HA -0.055 4.266 4.320 0.000 0.000 0.216 268 A C 2.492 180.058 177.584 -0.031 0.000 1.186 268 A CA 1.369 53.409 52.037 0.005 0.000 0.620 268 A CB -0.531 18.450 19.000 -0.033 0.000 0.822 268 A HN 0.344 nan 8.150 nan 0.000 0.443 269 K N -1.441 118.914 120.400 -0.077 0.000 2.057 269 K HA -0.202 4.119 4.320 0.000 0.000 0.207 269 K C 1.752 178.148 176.600 -0.340 0.000 1.049 269 K CA 1.456 57.584 56.287 -0.265 0.000 0.931 269 K CB -0.517 31.885 32.500 -0.162 0.000 0.714 269 K HN 0.777 nan 8.250 nan 0.000 0.440 270 W N 2.021 123.219 121.300 -0.171 0.000 2.355 270 W HA -0.210 4.450 4.660 0.000 0.000 0.309 270 W C 1.971 178.483 176.519 -0.012 0.000 1.206 270 W CA 2.269 59.593 57.345 -0.036 0.000 1.284 270 W CB -0.367 29.103 29.460 0.016 0.000 1.145 270 W HN -0.005 nan 8.180 nan 0.000 0.502 271 T N -0.181 114.553 114.554 0.299 0.000 2.737 271 T HA -0.203 4.147 4.350 0.000 0.000 0.265 271 T C 1.596 176.274 174.700 -0.036 0.000 1.038 271 T CA 2.153 64.378 62.100 0.209 0.000 1.144 271 T CB -0.949 68.099 68.868 0.300 0.000 0.866 271 T HN 0.119 nan 8.240 nan 0.000 0.434 272 T N 1.328 115.828 114.554 -0.091 0.000 2.665 272 T HA -0.175 4.176 4.350 0.000 0.000 0.268 272 T C 1.695 176.345 174.700 -0.083 0.000 1.035 272 T CA 1.663 63.695 62.100 -0.113 0.000 1.151 272 T CB -0.500 68.262 68.868 -0.177 0.000 0.862 272 T HN 0.647 nan 8.240 nan 0.000 0.438 273 H N 0.038 119.033 119.070 -0.124 0.000 2.389 273 H HA 0.002 4.558 4.556 0.000 0.000 0.299 273 H C 2.505 177.695 175.328 -0.230 0.000 1.081 273 H CA 1.117 57.065 56.048 -0.166 0.000 1.345 273 H CB 0.045 29.692 29.762 -0.191 0.000 1.393 273 H HN 0.100 nan 8.280 nan 0.000 0.520 274 K N 1.515 121.742 120.400 -0.288 0.000 2.026 274 K HA -0.096 4.224 4.320 0.000 0.000 0.208 274 K C 1.910 178.457 176.600 -0.088 0.000 1.048 274 K CA 1.218 57.315 56.287 -0.316 0.000 0.929 274 K CB -0.419 31.724 32.500 -0.594 0.000 0.713 274 K HN 0.266 nan 8.250 nan 0.000 0.439 275 I N 0.360 120.901 120.570 -0.049 0.000 2.286 275 I HA -0.262 3.908 4.170 0.000 0.000 0.248 275 I C 2.236 178.360 176.117 0.011 0.000 1.115 275 I CA 1.183 62.487 61.300 0.007 0.000 1.392 275 I CB -0.402 37.606 38.000 0.013 0.000 1.065 275 I HN 0.231 nan 8.210 nan 0.000 0.418 276 A N 0.809 123.638 122.820 0.016 0.000 1.902 276 A HA -0.174 4.146 4.320 0.000 0.000 0.217 276 A C 2.555 180.167 177.584 0.046 0.000 1.181 276 A CA 1.891 53.947 52.037 0.032 0.000 0.623 276 A CB -0.819 18.213 19.000 0.053 0.000 0.818 276 A HN 0.430 nan 8.150 nan 0.000 0.443 277 A N -0.198 122.654 122.820 0.053 0.000 1.933 277 A HA 0.172 4.492 4.320 0.000 0.000 0.218 277 A C 2.493 180.140 177.584 0.105 0.000 1.175 277 A CA 2.032 54.142 52.037 0.121 0.000 0.628 277 A CB -0.971 18.098 19.000 0.115 0.000 0.814 277 A HN 1.053 nan 8.150 nan 0.000 0.444 278 A N -0.142 122.720 122.820 0.070 0.000 1.902 278 A HA -0.168 4.152 4.320 0.000 0.000 0.217 278 A C 2.238 179.749 177.584 -0.121 0.000 1.181 278 A CA 1.496 53.557 52.037 0.040 0.000 0.623 278 A CB -0.478 18.604 19.000 0.137 0.000 0.818 278 A HN 0.551 nan 8.150 nan 0.000 0.443 279 R N -0.349 120.109 120.500 -0.071 0.000 2.091 279 R HA -0.160 4.180 4.340 0.000 0.000 0.238 279 R C 2.132 178.397 176.300 -0.057 0.000 1.136 279 R CA 1.698 57.742 56.100 -0.093 0.000 0.959 279 R CB -0.373 29.906 30.300 -0.036 0.000 0.856 279 R HN 0.692 nan 8.270 nan 0.000 0.437 280 E N 0.491 120.713 120.200 0.037 0.000 2.077 280 E HA -0.204 4.146 4.350 0.000 0.000 0.193 280 E C 1.940 178.611 176.600 0.118 0.000 0.989 280 E CA 0.935 57.423 56.400 0.147 0.000 0.800 280 E CB -0.099 29.779 29.700 0.298 0.000 0.746 280 E HN 0.092 nan 8.360 nan 0.000 0.452 281 L N 1.054 122.192 121.223 -0.142 0.000 2.056 281 L HA -0.122 4.218 4.340 0.000 0.000 0.207 281 L C 2.011 178.788 176.870 -0.156 0.000 1.078 281 L CA 1.409 55.984 54.840 -0.441 0.000 0.749 281 L CB -0.239 41.481 42.059 -0.564 0.000 0.901 281 L HN 0.103 nan 8.230 nan 0.000 0.433 282 I N -0.430 119.900 120.570 -0.399 0.000 2.208 282 I HA -0.323 3.848 4.170 0.000 0.000 0.245 282 I C 2.571 178.580 176.117 -0.180 0.000 1.097 282 I CA 1.314 62.250 61.300 -0.606 0.000 1.363 282 I CB -0.605 36.905 38.000 -0.817 0.000 1.051 282 I HN 0.353 nan 8.210 nan 0.000 0.413 283 A N -0.029 122.747 122.820 -0.074 0.000 1.902 283 A HA -0.306 4.015 4.320 0.000 0.000 0.217 283 A C 2.209 179.853 177.584 0.101 0.000 1.181 283 A CA 2.211 54.262 52.037 0.022 0.000 0.623 283 A CB -0.949 18.082 19.000 0.052 0.000 0.818 283 A HN 0.561 nan 8.150 nan 0.000 0.443 284 H N -0.148 118.976 119.070 0.089 0.000 2.357 284 H HA -0.056 4.501 4.556 0.000 0.000 0.301 284 H C 2.051 177.500 175.328 0.202 0.000 1.082 284 H CA 2.298 58.449 56.048 0.172 0.000 1.342 284 H CB -0.491 29.442 29.762 0.284 0.000 1.389 284 H HN 0.354 nan 8.280 nan 0.000 0.511 285 T N -0.575 114.037 114.554 0.096 0.000 2.788 285 T HA -0.164 4.186 4.350 0.000 0.000 0.268 285 T C 1.938 176.645 174.700 0.012 0.000 1.044 285 T CA 1.804 63.964 62.100 0.101 0.000 1.139 285 T CB -0.541 68.551 68.868 0.374 0.000 0.867 285 T HN 0.446 nan 8.240 nan 0.000 0.454 286 T N 1.506 116.069 114.554 0.016 0.000 2.708 286 T HA -0.127 4.223 4.350 0.000 0.000 0.266 286 T C 1.935 176.514 174.700 -0.201 0.000 1.037 286 T CA 1.482 63.563 62.100 -0.031 0.000 1.146 286 T CB -0.274 68.603 68.868 0.015 0.000 0.865 286 T HN 0.555 nan 8.240 nan 0.000 0.435 287 E N -0.424 119.695 120.200 -0.135 0.000 2.085 287 E HA -0.199 4.151 4.350 0.000 0.000 0.194 287 E C 2.043 178.553 176.600 -0.150 0.000 0.994 287 E CA 1.119 57.433 56.400 -0.143 0.000 0.801 287 E CB -0.220 29.462 29.700 -0.030 0.000 0.743 287 E HN 0.615 nan 8.360 nan 0.000 0.453 288 Y N 0.650 120.770 120.300 -0.301 0.000 2.163 288 Y HA -0.180 4.370 4.550 0.000 0.000 0.288 288 Y C 2.080 177.806 175.900 -0.291 0.000 1.136 288 Y CA 1.471 59.386 58.100 -0.309 0.000 1.147 288 Y CB -0.325 37.866 38.460 -0.448 0.000 0.987 288 Y HN -0.093 nan 8.280 nan 0.000 0.509 289 V N 1.033 120.764 119.914 -0.306 0.000 2.427 289 V HA -0.273 3.848 4.120 0.000 0.000 0.248 289 V C 2.547 178.438 176.094 -0.337 0.000 1.051 289 V CA 2.222 64.327 62.300 -0.324 0.000 1.048 289 V CB -0.718 31.037 31.823 -0.114 0.000 0.666 289 V HN 0.343 nan 8.190 nan 0.000 0.456 290 R N -0.217 119.985 120.500 -0.496 0.000 2.092 290 R HA -0.199 4.141 4.340 0.000 0.000 0.231 290 R C 2.415 178.518 176.300 -0.328 0.000 1.119 290 R CA 1.816 57.563 56.100 -0.588 0.000 0.970 290 R CB -0.201 29.564 30.300 -0.892 0.000 0.864 290 R HN 0.640 nan 8.270 nan 0.000 0.440 291 Q N -0.211 119.407 119.800 -0.303 0.000 2.016 291 Q HA -0.183 4.157 4.340 0.000 0.000 0.200 291 Q C 1.878 177.728 176.000 -0.250 0.000 0.978 291 Q CA 1.355 57.022 55.803 -0.227 0.000 0.833 291 Q CB 0.155 28.787 28.738 -0.177 0.000 0.895 291 Q HN 0.366 nan 8.270 nan 0.000 0.427 292 Q N -0.305 119.268 119.800 -0.379 0.000 2.137 292 Q HA 0.044 4.384 4.340 0.000 0.000 0.198 292 Q C 0.675 176.521 176.000 -0.256 0.000 0.960 292 Q CA 0.831 56.413 55.803 -0.368 0.000 0.847 292 Q CB 0.419 28.785 28.738 -0.620 0.000 0.915 292 Q HN 0.354 nan 8.270 nan 0.000 0.448 293 L N 2.042 123.120 121.223 -0.242 0.000 2.783 293 L HA 0.203 4.544 4.340 0.000 0.000 0.265 293 L C -1.692 175.105 176.870 -0.121 0.000 1.398 293 L CA -1.005 53.728 54.840 -0.178 0.000 0.802 293 L CB 1.173 43.112 42.059 -0.201 0.000 1.126 293 L HN -0.047 nan 8.230 nan 0.000 0.529 294 P HA -0.193 nan 4.420 nan 0.000 0.219 294 P C 0.982 178.265 177.300 -0.028 0.000 1.146 294 P CA 1.361 64.433 63.100 -0.047 0.000 0.808 294 P CB 0.305 31.968 31.700 -0.062 0.000 0.779 295 K N -0.320 120.040 120.400 -0.066 0.000 2.296 295 K HA 0.030 4.350 4.320 0.000 0.000 0.200 295 K C 2.125 178.652 176.600 -0.121 0.000 1.048 295 K CA 1.006 57.252 56.287 -0.067 0.000 0.966 295 K CB -0.209 32.258 32.500 -0.055 0.000 0.754 295 K HN 0.339 nan 8.250 nan 0.000 0.466 296 I N -3.390 117.050 120.570 -0.216 0.000 4.187 296 I HA 0.130 4.301 4.170 0.000 0.000 0.326 296 I C 0.410 176.307 176.117 -0.366 0.000 1.302 296 I CA -0.693 60.331 61.300 -0.461 0.000 1.196 296 I CB 0.054 37.506 38.000 -0.913 0.000 1.095 296 I HN -0.157 nan 8.210 nan 0.000 0.411 297 Y N 4.412 124.550 120.300 -0.270 0.000 2.810 297 Y HA 0.283 4.834 4.550 0.000 0.000 0.332 297 Y C 0.262 176.082 175.900 -0.133 0.000 1.243 297 Y CA 0.398 58.379 58.100 -0.198 0.000 1.537 297 Y CB 0.356 38.722 38.460 -0.156 0.000 1.265 297 Y HN 0.422 nan 8.280 nan 0.000 0.572 298 S N 4.730 119.692 115.700 -1.230 0.000 2.550 298 S HA 0.156 4.626 4.470 0.000 0.000 0.270 298 S C 0.377 174.455 174.600 -0.869 0.000 1.145 298 S CA -0.605 56.959 58.200 -1.060 0.000 0.852 298 S CB 0.974 63.927 63.200 -0.411 0.000 1.119 298 S HN 0.938 nan 8.310 nan 0.000 0.465 299 H N 1.331 120.064 119.070 -0.561 0.000 2.387 299 H HA -0.103 4.453 4.556 0.000 0.000 0.299 299 H C 1.133 176.378 175.328 -0.139 0.000 1.099 299 H CA 2.672 58.599 56.048 -0.201 0.000 1.315 299 H CB -0.014 29.694 29.762 -0.091 0.000 1.380 299 H HN 0.786 nan 8.280 nan 0.000 0.513 300 E N 0.570 120.740 120.200 -0.049 0.000 2.077 300 E HA -0.112 4.239 4.350 0.000 0.000 0.193 300 E C 2.356 178.893 176.600 -0.104 0.000 0.989 300 E CA 0.892 57.267 56.400 -0.041 0.000 0.800 300 E CB -0.370 29.334 29.700 0.007 0.000 0.746 300 E HN 0.310 nan 8.360 nan 0.000 0.452 301 L N 0.144 121.283 121.223 -0.139 0.000 2.017 301 L HA -0.141 4.199 4.340 0.000 0.000 0.208 301 L C 2.050 178.862 176.870 -0.098 0.000 1.073 301 L CA 1.426 56.199 54.840 -0.111 0.000 0.745 301 L CB -0.459 41.508 42.059 -0.152 0.000 0.894 301 L HN 0.023 nan 8.230 nan 0.000 0.432 302 V N -0.121 119.732 119.914 -0.101 0.000 2.343 302 V HA -0.349 3.771 4.120 0.000 0.000 0.247 302 V C 2.609 178.723 176.094 0.034 0.000 1.051 302 V CA 2.057 64.358 62.300 0.001 0.000 1.036 302 V CB -0.807 31.046 31.823 0.050 0.000 0.654 302 V HN 0.694 nan 8.190 nan 0.000 0.451 303 Q N -0.298 119.414 119.800 -0.146 0.000 2.096 303 Q HA -0.233 4.107 4.340 0.000 0.000 0.204 303 Q C 2.346 178.349 176.000 0.005 0.000 0.982 303 Q CA 2.410 58.140 55.803 -0.121 0.000 0.850 303 Q CB -0.295 28.307 28.738 -0.226 0.000 0.901 303 Q HN 0.485 nan 8.270 nan 0.000 0.422 304 V N 1.729 121.633 119.914 -0.016 0.000 2.407 304 V HA -0.217 3.903 4.120 0.000 0.000 0.248 304 V C 2.217 178.314 176.094 0.006 0.000 1.055 304 V CA 1.848 64.148 62.300 -0.001 0.000 1.049 304 V CB -0.512 31.301 31.823 -0.015 0.000 0.662 304 V HN 0.602 nan 8.190 nan 0.000 0.455 305 I N -4.094 116.457 120.570 -0.031 0.000 3.111 305 I HA -0.015 4.155 4.170 0.000 0.000 0.272 305 I C 1.983 178.051 176.117 -0.081 0.000 1.268 305 I CA 1.433 62.671 61.300 -0.105 0.000 1.467 305 I CB -0.518 37.287 38.000 -0.325 0.000 1.087 305 I HN 0.197 nan 8.210 nan 0.000 0.467 306 F N 1.632 121.553 119.950 -0.047 0.000 2.530 306 F HA 0.167 4.694 4.527 0.000 0.000 0.292 306 F C 2.400 178.185 175.800 -0.025 0.000 1.109 306 F CA 0.661 58.523 58.000 -0.230 0.000 1.450 306 F CB -0.059 38.647 39.000 -0.491 0.000 1.114 306 F HN -0.012 nan 8.300 nan 0.000 0.560 307 E N -0.356 119.924 120.200 0.133 0.000 2.150 307 E HA -0.098 4.252 4.350 0.000 0.000 0.193 307 E C 0.304 176.943 176.600 0.065 0.000 0.985 307 E CA 0.743 57.196 56.400 0.089 0.000 0.814 307 E CB 0.066 29.798 29.700 0.053 0.000 0.752 307 E HN 0.213 nan 8.360 nan 0.000 0.466 308 Q N -0.197 119.643 119.800 0.067 0.000 2.674 308 Q HA 0.164 4.505 4.340 0.000 0.000 0.249 308 Q C -2.219 173.830 176.000 0.082 0.000 1.011 308 Q CA -1.750 54.089 55.803 0.061 0.000 0.734 308 Q CB 1.285 30.062 28.738 0.066 0.000 1.201 308 Q HN 0.061 nan 8.270 nan 0.000 0.498 309 P HA -0.145 nan 4.420 nan 0.000 0.219 309 P C -0.316 177.009 177.300 0.041 0.000 1.146 309 P CA 1.325 64.457 63.100 0.053 0.000 0.808 309 P CB 0.133 31.723 31.700 -0.183 0.000 0.779 310 Y N -1.155 119.169 120.300 0.041 0.000 2.478 310 Y HA 0.330 4.880 4.550 0.000 0.000 0.329 310 Y C 0.357 176.297 175.900 0.067 0.000 0.967 310 Y CA -0.868 57.267 58.100 0.058 0.000 1.255 310 Y CB 0.548 39.023 38.460 0.025 0.000 1.103 310 Y HN -0.101 nan 8.280 nan 0.000 0.497 311 C N 4.938 124.355 119.300 0.195 0.000 2.366 311 C HA 0.704 5.164 4.460 0.000 0.000 0.345 311 C C 0.022 175.155 174.990 0.238 0.000 1.209 311 C CA -0.670 58.447 59.018 0.165 0.000 2.050 311 C CB 0.307 28.104 27.740 0.095 0.000 2.359 311 C HN 0.898 nan 8.230 nan 0.000 0.527 312 R N 3.716 124.316 120.500 0.166 0.000 2.832 312 R HA 0.454 4.795 4.340 0.000 0.000 0.271 312 R C 1.032 177.388 176.300 0.093 0.000 0.996 312 R CA -0.745 55.462 56.100 0.180 0.000 0.977 312 R CB 1.272 31.645 30.300 0.120 0.000 1.168 312 R HN 0.726 nan 8.270 nan 0.000 0.482 313 I N 1.098 121.724 120.570 0.094 0.000 2.194 313 I HA -0.351 3.819 4.170 0.000 0.000 0.246 313 I C 2.338 178.449 176.117 -0.010 0.000 1.093 313 I CA 1.470 62.768 61.300 -0.005 0.000 1.355 313 I CB -0.102 37.910 38.000 0.021 0.000 1.046 313 I HN 0.612 nan 8.210 nan 0.000 0.413 314 Q N 1.235 121.047 119.800 0.020 0.000 2.291 314 Q HA -0.187 4.153 4.340 0.000 0.000 0.206 314 Q C 1.620 177.624 176.000 0.008 0.000 0.976 314 Q CA 1.740 57.549 55.803 0.011 0.000 0.875 314 Q CB -0.348 28.404 28.738 0.023 0.000 0.927 314 Q HN 0.539 nan 8.270 nan 0.000 0.450 315 N N -1.166 117.544 118.700 0.016 0.000 2.166 315 N HA -0.136 4.604 4.740 0.000 0.000 0.186 315 N C 1.055 176.562 175.510 -0.004 0.000 1.019 315 N CA 1.141 54.198 53.050 0.013 0.000 0.856 315 N CB -0.038 38.464 38.487 0.024 0.000 0.993 315 N HN 0.155 nan 8.380 nan 0.000 0.426 316 L N 0.119 121.328 121.223 -0.023 0.000 2.056 316 L HA -0.079 4.262 4.340 0.000 0.000 0.207 316 L C 2.091 178.938 176.870 -0.037 0.000 1.078 316 L CA 0.975 55.794 54.840 -0.035 0.000 0.749 316 L CB -0.607 41.415 42.059 -0.062 0.000 0.901 316 L HN 0.039 nan 8.230 nan 0.000 0.433 317 V N -0.518 119.371 119.914 -0.042 0.000 2.295 317 V HA -0.302 3.819 4.120 0.000 0.000 0.246 317 V C 2.378 178.460 176.094 -0.020 0.000 1.049 317 V CA 1.844 64.121 62.300 -0.039 0.000 1.024 317 V CB -0.609 31.193 31.823 -0.036 0.000 0.648 317 V HN 0.475 nan 8.190 nan 0.000 0.447 318 E N 0.709 120.904 120.200 -0.009 0.000 2.204 318 E HA -0.175 4.175 4.350 0.000 0.000 0.195 318 E C 2.206 178.808 176.600 0.003 0.000 0.990 318 E CA 1.482 57.883 56.400 0.001 0.000 0.821 318 E CB -0.223 29.483 29.700 0.009 0.000 0.750 318 E HN 0.742 nan 8.360 nan 0.000 0.477 319 S N -0.737 114.964 115.700 0.001 0.000 2.562 319 S HA 0.099 4.570 4.470 0.000 0.000 0.221 319 S C 1.657 176.258 174.600 0.001 0.000 0.975 319 S CA 0.443 58.645 58.200 0.005 0.000 0.918 319 S CB 0.273 63.475 63.200 0.003 0.000 0.772 319 S HN 0.372 nan 8.310 nan 0.000 0.531 320 G N 0.963 109.759 108.800 -0.006 0.000 2.162 320 G HA2 -0.257 3.704 3.960 0.000 0.000 0.260 320 G HA3 -0.257 3.704 3.960 0.000 0.000 0.260 320 G C 0.541 175.435 174.900 -0.010 0.000 0.976 320 G CA 0.505 45.599 45.100 -0.009 0.000 0.655 320 G HN 0.538 nan 8.290 nan 0.000 0.533 321 L N -0.401 120.818 121.223 -0.007 0.000 2.217 321 L HA 0.477 4.818 4.340 0.000 0.000 0.211 321 L C 1.548 178.417 176.870 -0.001 0.000 1.107 321 L CA 1.479 56.328 54.840 0.015 0.000 0.783 321 L CB -0.192 41.892 42.059 0.040 0.000 0.919 321 L HN 0.830 nan 8.230 nan 0.000 0.442 322 A N -1.444 121.333 122.820 -0.072 0.000 2.586 322 A HA 0.460 4.780 4.320 0.000 0.000 0.291 322 A C -1.077 176.424 177.584 -0.139 0.000 1.062 322 A CA -0.807 51.133 52.037 -0.162 0.000 0.666 322 A CB 0.987 19.740 19.000 -0.412 0.000 1.281 322 A HN -0.115 nan 8.150 nan 0.000 0.421 323 K N 0.012 120.325 120.400 -0.144 0.000 2.102 323 K HA 0.312 4.632 4.320 0.000 0.000 0.244 323 K C 1.272 177.794 176.600 -0.131 0.000 1.021 323 K CA -0.630 55.592 56.287 -0.108 0.000 0.913 323 K CB 0.828 33.279 32.500 -0.082 0.000 1.062 323 K HN 0.718 nan 8.250 nan 0.000 0.485 324 R N 0.768 121.213 120.500 -0.091 0.000 2.096 324 R HA -0.220 4.120 4.340 0.000 0.000 0.240 324 R C 1.860 178.097 176.300 -0.105 0.000 1.139 324 R CA 1.814 57.864 56.100 -0.083 0.000 0.952 324 R CB 0.079 30.351 30.300 -0.046 0.000 0.854 324 R HN 0.493 nan 8.270 nan 0.000 0.436 325 Q N -0.630 119.111 119.800 -0.098 0.000 2.079 325 Q HA -0.085 4.255 4.340 0.000 0.000 0.200 325 Q C 2.092 178.002 176.000 -0.149 0.000 0.974 325 Q CA 1.921 57.668 55.803 -0.094 0.000 0.840 325 Q CB -0.407 28.292 28.738 -0.066 0.000 0.898 325 Q HN 0.374 nan 8.270 nan 0.000 0.430 326 T N 1.538 115.960 114.554 -0.220 0.000 2.821 326 T HA -0.053 4.298 4.350 0.000 0.000 0.267 326 T C 1.889 176.230 174.700 -0.598 0.000 1.046 326 T CA 1.226 63.093 62.100 -0.388 0.000 1.139 326 T CB -0.206 68.401 68.868 -0.435 0.000 0.871 326 T HN 0.403 nan 8.240 nan 0.000 0.454 327 A N 1.546 124.093 122.820 -0.454 0.000 1.908 327 A HA -0.133 4.188 4.320 0.000 0.000 0.218 327 A C 2.594 180.019 177.584 -0.266 0.000 1.181 327 A CA 2.076 53.889 52.037 -0.374 0.000 0.627 327 A CB -0.943 17.925 19.000 -0.219 0.000 0.818 327 A HN 0.457 nan 8.150 nan 0.000 0.445 328 S N -0.399 115.182 115.700 -0.198 0.000 2.359 328 S HA -0.156 4.315 4.470 0.000 0.000 0.224 328 S C 1.889 176.417 174.600 -0.120 0.000 1.035 328 S CA 1.513 59.628 58.200 -0.142 0.000 1.018 328 S CB -0.599 62.568 63.200 -0.054 0.000 0.876 328 S HN 0.360 nan 8.310 nan 0.000 0.448 329 V N 0.897 120.754 119.914 -0.095 0.000 2.295 329 V HA -0.184 3.937 4.120 0.000 0.000 0.246 329 V C 2.129 178.273 176.094 0.082 0.000 1.049 329 V CA 1.584 63.881 62.300 -0.005 0.000 1.024 329 V CB -0.882 30.947 31.823 0.010 0.000 0.648 329 V HN 0.426 nan 8.190 nan 0.000 0.447 330 Y N 0.034 120.252 120.300 -0.136 0.000 2.128 330 Y HA -0.166 4.385 4.550 0.000 0.000 0.284 330 Y C 2.344 178.115 175.900 -0.215 0.000 1.154 330 Y CA 0.927 58.934 58.100 -0.155 0.000 1.149 330 Y CB -1.032 37.336 38.460 -0.153 0.000 0.976 330 Y HN 0.175 nan 8.280 nan 0.000 0.505 331 L N -0.359 120.762 121.223 -0.169 0.000 2.093 331 L HA -0.219 4.122 4.340 0.000 0.000 0.208 331 L C 2.323 179.018 176.870 -0.290 0.000 1.085 331 L CA 1.382 55.946 54.840 -0.460 0.000 0.755 331 L CB -0.458 40.910 42.059 -1.152 0.000 0.904 331 L HN 0.120 nan 8.230 nan 0.000 0.435 332 K N -0.349 119.968 120.400 -0.139 0.000 2.097 332 K HA -0.182 4.138 4.320 0.000 0.000 0.205 332 K C 2.142 178.751 176.600 0.016 0.000 1.050 332 K CA 1.140 57.447 56.287 0.034 0.000 0.938 332 K CB -0.084 32.458 32.500 0.069 0.000 0.718 332 K HN 0.388 nan 8.250 nan 0.000 0.442 333 Q N 0.651 120.443 119.800 -0.014 0.000 2.124 333 Q HA -0.091 4.250 4.340 0.000 0.000 0.202 333 Q C 2.112 178.077 176.000 -0.058 0.000 0.977 333 Q CA 1.047 56.830 55.803 -0.033 0.000 0.850 333 Q CB -0.070 28.637 28.738 -0.051 0.000 0.901 333 Q HN 0.297 nan 8.270 nan 0.000 0.429 334 L N -0.344 120.831 121.223 -0.079 0.000 2.131 334 L HA -0.227 4.113 4.340 0.000 0.000 0.210 334 L C 2.426 179.279 176.870 -0.028 0.000 1.092 334 L CA 0.629 55.413 54.840 -0.092 0.000 0.759 334 L CB -0.385 41.590 42.059 -0.139 0.000 0.903 334 L HN 0.387 nan 8.230 nan 0.000 0.435 335 C N -0.362 118.954 119.300 0.027 0.000 2.446 335 C HA -0.126 4.335 4.460 0.000 0.000 0.277 335 C C 2.392 177.416 174.990 0.057 0.000 1.275 335 C CA 0.295 59.360 59.018 0.078 0.000 1.727 335 C CB -0.724 27.104 27.740 0.146 0.000 2.010 335 C HN 0.537 nan 8.230 nan 0.000 0.486 336 D N 1.355 121.777 120.400 0.035 0.000 2.149 336 D HA -0.108 4.532 4.640 0.000 0.000 0.198 336 D C 1.715 178.035 176.300 0.033 0.000 0.990 336 D CA 1.344 55.362 54.000 0.029 0.000 0.839 336 D CB -0.436 40.369 40.800 0.009 0.000 0.948 336 D HN 0.676 nan 8.370 nan 0.000 0.460 337 I N -3.973 116.607 120.570 0.016 0.000 3.793 337 I HA 0.327 4.497 4.170 0.000 0.000 0.315 337 I C 1.229 177.447 176.117 0.168 0.000 1.275 337 I CA 0.499 61.826 61.300 0.045 0.000 1.214 337 I CB 0.174 38.107 38.000 -0.112 0.000 1.018 337 I HN 0.005 nan 8.210 nan 0.000 0.439 338 G N 1.164 110.042 108.800 0.130 0.000 2.141 338 G HA2 -0.241 3.719 3.960 0.000 0.000 0.242 338 G HA3 -0.241 3.719 3.960 0.000 0.000 0.242 338 G C 0.563 175.598 174.900 0.225 0.000 0.982 338 G CA 0.331 45.540 45.100 0.181 0.000 0.662 338 G HN 0.299 nan 8.290 nan 0.000 0.527 339 V N -0.041 119.934 119.914 0.102 0.000 2.500 339 V HA 0.332 4.453 4.120 0.000 0.000 0.243 339 V C 1.675 177.781 176.094 0.021 0.000 1.039 339 V CA 1.722 64.053 62.300 0.052 0.000 1.053 339 V CB -0.113 31.606 31.823 -0.174 0.000 0.695 339 V HN 0.404 nan 8.190 nan 0.000 0.463 340 L N -0.275 120.946 121.223 -0.004 0.000 2.304 340 L HA 0.639 4.980 4.340 0.000 0.000 0.268 340 L C -0.351 176.571 176.870 0.086 0.000 1.010 340 L CA -0.409 54.449 54.840 0.030 0.000 0.813 340 L CB 1.777 43.862 42.059 0.043 0.000 1.315 340 L HN 0.127 nan 8.230 nan 0.000 0.445 341 E N 0.797 121.044 120.200 0.078 0.000 2.290 341 E HA 0.193 4.543 4.350 0.000 0.000 0.274 341 E C -1.551 175.029 176.600 -0.033 0.000 0.889 341 E CA -0.594 55.830 56.400 0.040 0.000 0.760 341 E CB 2.277 31.982 29.700 0.008 0.000 1.206 341 E HN 0.575 nan 8.360 nan 0.000 0.419 342 E N 3.219 123.363 120.200 -0.094 0.000 2.259 342 E HA 0.328 4.678 4.350 0.000 0.000 0.281 342 E C -0.763 175.682 176.600 -0.257 0.000 1.037 342 E CA -0.601 55.569 56.400 -0.383 0.000 0.854 342 E CB 1.151 30.635 29.700 -0.361 0.000 1.051 342 E HN 0.344 nan 8.360 nan 0.000 0.409 343 V N 1.575 121.324 119.914 -0.276 0.000 2.962 343 V HA 0.458 4.578 4.120 0.000 0.000 0.313 343 V C -0.773 175.247 176.094 -0.123 0.000 1.099 343 V CA -1.186 61.034 62.300 -0.133 0.000 0.971 343 V CB 1.790 33.586 31.823 -0.045 0.000 1.028 343 V HN 0.629 nan 8.190 nan 0.000 0.430 344 Q N 1.952 121.711 119.800 -0.069 0.000 2.288 344 Q HA 0.580 4.920 4.340 0.000 0.000 0.258 344 Q C -0.290 175.694 176.000 -0.026 0.000 0.957 344 Q CA 0.585 56.358 55.803 -0.050 0.000 0.919 344 Q CB 1.485 30.205 28.738 -0.030 0.000 1.185 344 Q HN 1.117 nan 8.270 nan 0.000 0.408 345 S N 3.616 119.301 115.700 -0.025 0.000 2.664 345 S HA 0.638 5.108 4.470 0.000 0.000 0.262 345 S C 0.230 174.839 174.600 0.015 0.000 1.229 345 S CA 0.265 58.452 58.200 -0.022 0.000 1.151 345 S CB -0.311 62.845 63.200 -0.073 0.000 1.054 345 S HN 1.091 nan 8.310 nan 0.000 0.483 346 G N 3.818 112.639 108.800 0.035 0.000 2.596 346 G HA2 -0.345 3.616 3.960 0.000 0.000 0.304 346 G HA3 -0.345 3.616 3.960 0.000 0.000 0.304 346 G C 0.826 175.741 174.900 0.026 0.000 1.189 346 G CA 0.736 45.862 45.100 0.044 0.000 0.986 346 G HN 1.466 nan 8.290 nan 0.000 0.548 347 K N 1.674 122.090 120.400 0.028 0.000 2.458 347 K HA 0.497 4.818 4.320 0.000 0.000 0.194 347 K C 0.987 177.597 176.600 0.017 0.000 1.024 347 K CA 1.983 58.282 56.287 0.020 0.000 1.108 347 K CB -0.422 32.092 32.500 0.023 0.000 0.846 347 K HN 1.146 nan 8.250 nan 0.000 0.518 348 E N -1.923 118.285 120.200 0.015 0.000 2.378 348 E HA 0.665 5.015 4.350 0.000 0.000 0.265 348 E C -0.687 175.901 176.600 -0.020 0.000 0.932 348 E CA -0.933 55.473 56.400 0.010 0.000 0.795 348 E CB 1.257 30.974 29.700 0.028 0.000 1.296 348 E HN -0.003 nan 8.360 nan 0.000 0.438 349 K N 1.694 122.074 120.400 -0.033 0.000 2.240 349 K HA 0.522 4.842 4.320 0.000 0.000 0.271 349 K C -0.818 175.694 176.600 -0.146 0.000 1.018 349 K CA -0.564 55.640 56.287 -0.139 0.000 0.874 349 K CB 0.411 32.808 32.500 -0.172 0.000 1.098 349 K HN 0.467 nan 8.250 nan 0.000 0.458 350 L N 1.044 122.143 121.223 -0.207 0.000 2.319 350 L HA 0.713 5.053 4.340 0.000 0.000 0.267 350 L C -0.735 175.933 176.870 -0.336 0.000 1.011 350 L CA -1.187 53.611 54.840 -0.071 0.000 0.818 350 L CB 1.968 44.101 42.059 0.123 0.000 1.316 350 L HN 0.698 nan 8.230 nan 0.000 0.432 351 F N 1.285 121.244 119.950 0.016 0.000 2.366 351 F HA 0.361 4.888 4.527 0.000 0.000 0.366 351 F C 0.195 175.926 175.800 -0.114 0.000 1.096 351 F CA -0.620 57.356 58.000 -0.041 0.000 1.060 351 F CB 1.635 40.612 39.000 -0.038 0.000 1.282 351 F HN 0.043 nan 8.300 nan 0.000 0.450 352 V N 3.961 123.804 119.914 -0.119 0.000 2.775 352 V HA 0.162 4.282 4.120 0.000 0.000 0.299 352 V C -0.339 175.699 176.094 -0.094 0.000 1.062 352 V CA -0.219 61.869 62.300 -0.354 0.000 1.063 352 V CB 1.148 32.603 31.823 -0.614 0.000 0.994 352 V HN 0.833 nan 8.190 nan 0.000 0.483 353 H N 6.822 125.770 119.070 -0.204 0.000 2.439 353 H HA 0.419 4.975 4.556 0.000 0.000 0.239 353 H C -2.025 173.269 175.328 -0.056 0.000 1.432 353 H CA -2.049 53.937 56.048 -0.103 0.000 1.373 353 H CB 1.484 31.166 29.762 -0.134 0.000 1.463 353 H HN 0.540 nan 8.280 nan 0.000 0.530 354 P HA -0.213 nan 4.420 nan 0.000 0.215 354 P C 1.476 178.801 177.300 0.041 0.000 1.153 354 P CA 1.229 64.358 63.100 0.048 0.000 0.853 354 P CB 0.306 32.035 31.700 0.050 0.000 0.788 355 K N -1.544 118.911 120.400 0.091 0.000 2.057 355 K HA -0.170 4.150 4.320 0.000 0.000 0.207 355 K C 1.966 178.559 176.600 -0.012 0.000 1.049 355 K CA 1.237 57.542 56.287 0.031 0.000 0.931 355 K CB -0.552 31.964 32.500 0.026 0.000 0.714 355 K HN -0.027 nan 8.250 nan 0.000 0.440 356 F N 0.743 120.445 119.950 -0.414 0.000 2.206 356 F HA -0.092 4.435 4.527 0.000 0.000 0.298 356 F C 1.729 177.415 175.800 -0.190 0.000 1.090 356 F CA 0.698 58.419 58.000 -0.465 0.000 1.323 356 F CB -0.326 37.999 39.000 -1.125 0.000 1.028 356 F HN -0.224 nan 8.300 nan 0.000 0.492 357 V N -0.059 119.730 119.914 -0.208 0.000 2.287 357 V HA -0.344 3.777 4.120 0.000 0.000 0.248 357 V C 2.354 178.434 176.094 -0.023 0.000 1.053 357 V CA 2.479 64.742 62.300 -0.062 0.000 1.027 357 V CB -1.212 30.643 31.823 0.054 0.000 0.646 357 V HN 0.389 nan 8.190 nan 0.000 0.447 358 T N 0.050 114.594 114.554 -0.016 0.000 2.720 358 T HA -0.106 4.245 4.350 0.000 0.000 0.268 358 T C 0.894 175.607 174.700 0.022 0.000 1.037 358 T CA 1.013 63.122 62.100 0.015 0.000 1.144 358 T CB -0.288 68.597 68.868 0.028 0.000 0.864 358 T HN 0.210 nan 8.240 nan 0.000 0.444 362 K N 1.924 122.372 120.400 0.081 0.000 2.123 362 K HA 0.632 4.953 4.320 0.000 0.000 0.248 362 K C -1.112 175.574 176.600 0.143 0.000 0.969 362 K CA -0.650 55.690 56.287 0.089 0.000 0.882 362 K CB 1.392 33.929 32.500 0.062 0.000 1.080 362 K HN 0.106 nan 8.250 nan 0.000 0.441 363 D N 0.768 121.254 120.400 0.144 0.000 2.522 363 D HA 0.160 4.801 4.640 0.000 0.000 0.218 363 D C -0.958 175.427 176.300 0.141 0.000 1.149 363 D CA 0.347 54.471 54.000 0.206 0.000 0.981 363 D CB 0.113 41.037 40.800 0.207 0.000 1.041 363 D HN 0.393 nan 8.370 nan 0.000 0.518 364 S N 2.165 117.935 115.700 0.116 0.000 2.543 364 S HA 0.287 4.757 4.470 0.000 0.000 0.274 364 S C -0.334 174.296 174.600 0.050 0.000 1.149 364 S CA -0.796 57.444 58.200 0.066 0.000 0.866 364 S CB 0.806 64.036 63.200 0.050 0.000 1.111 364 S HN 0.213 nan 8.310 nan 0.000 0.457 365 N N 1.150 119.862 118.700 0.019 0.000 2.203 365 N HA 0.135 4.875 4.740 0.000 0.000 0.207 365 N C -0.655 174.898 175.510 0.072 0.000 1.130 365 N CA 0.143 53.214 53.050 0.034 0.000 0.861 365 N CB 1.068 39.539 38.487 -0.026 0.000 1.005 365 N HN 0.505 nan 8.380 nan 0.000 0.507 366 Q N 0.680 120.494 119.800 0.023 0.000 2.278 366 Q HA 0.474 4.814 4.340 0.000 0.000 0.257 366 Q C -0.360 175.646 176.000 0.010 0.000 0.928 366 Q CA -0.699 55.063 55.803 -0.068 0.000 0.932 366 Q CB 0.732 29.409 28.738 -0.103 0.000 1.221 366 Q HN 0.382 nan 8.270 nan 0.000 0.434 367 F N -1.421 118.496 119.950 -0.054 0.000 2.579 367 F HA 0.870 5.397 4.527 0.000 0.000 0.324 367 F C 0.286 176.014 175.800 -0.120 0.000 1.058 367 F CA -1.281 56.677 58.000 -0.070 0.000 0.944 367 F CB 1.346 40.321 39.000 -0.042 0.000 1.245 367 F HN 0.488 nan 8.300 nan 0.000 0.477 368 S N 1.323 117.035 115.700 0.020 0.000 2.562 368 S HA 0.583 5.053 4.470 0.000 0.000 0.275 368 S C -0.305 174.253 174.600 -0.070 0.000 1.281 368 S CA -1.000 57.142 58.200 -0.097 0.000 1.045 368 S CB 0.978 64.129 63.200 -0.082 0.000 0.962 368 S HN 0.792 nan 8.310 nan 0.000 0.503 369 R N 0.858 121.257 120.500 -0.169 0.000 2.582 369 R HA 0.327 4.667 4.340 0.000 0.000 0.271 369 R C -0.414 175.851 176.300 -0.060 0.000 1.078 369 R CA -0.383 55.611 56.100 -0.177 0.000 1.127 369 R CB 0.316 30.455 30.300 -0.268 0.000 1.038 369 R HN 0.667 nan 8.270 nan 0.000 0.500 370 Y N 0.000 120.441 120.300 0.234 0.000 2.660 370 Y HA 0.000 4.550 4.550 0.000 0.000 0.201 370 Y CA 0.000 57.964 58.100 -0.227 0.000 1.940 370 Y CB 0.000 37.773 38.460 -1.145 0.000 1.050 370 Y HN 0.000 nan 8.280 nan 0.000 0.758