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 2w4u_1_U DATA FIRST_RESID 1 DATA SEQUENCE MQMLKLDKEN ALDRAEQAEA DKKAAEDRSK QLEDELVSLQ KKLKGTEDEL DATA SEQUENCE DKYSEALKDA QEKLELAEKK ATDAEADVAS LNRRIQLVEE ELDRAQERLA DATA SEQUENCE TALQKLEEAE KAADESERGM KVIESRAQKD EEKMEIQEIQ LKEAKHIAED DATA SEQUENCE ADRKYEEVAR KLVIIESDLE RAEERAELSE GKCAELEEEL KTVTNNLKSL DATA SEQUENCE EAQAEKYSQK EDKYEEEIKV LSDKLKEAET RAEFAERSVT KLEKSIDDLE DATA SEQUENCE DELYAQKLKY KAISEELDHA LNDMTSI 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 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.300 176.300 0.000 0.000 1.140 1 M CA 0.000 55.300 55.300 0.000 0.000 0.988 1 M CB 0.000 32.600 32.600 0.000 0.000 1.302 2 Q N 0.892 120.692 119.800 0.000 0.000 2.062 2 Q HA -0.230 4.111 4.340 0.001 0.000 0.209 2 Q C 1.789 177.789 176.000 0.000 0.000 0.996 2 Q CA 2.916 58.719 55.803 0.000 0.000 0.859 2 Q CB -0.141 28.597 28.738 0.000 0.000 0.920 2 Q HN 0.585 nan 8.270 nan 0.000 0.415 3 M N 0.033 119.633 119.600 0.000 0.000 2.073 3 M HA -0.254 4.226 4.480 0.001 0.000 0.258 3 M C 2.213 178.513 176.300 0.000 0.000 1.070 3 M CA 1.547 56.847 55.300 0.000 0.000 1.103 3 M CB -0.397 32.203 32.600 0.000 0.000 1.321 3 M HN 0.279 nan 8.290 nan 0.000 0.405 4 L N -0.287 120.936 121.223 0.000 0.000 2.129 4 L HA -0.273 4.068 4.340 0.001 0.000 0.212 4 L C 2.531 179.401 176.870 0.000 0.000 1.087 4 L CA 1.355 56.195 54.840 0.000 0.000 0.757 4 L CB -0.646 41.413 42.059 0.000 0.000 0.896 4 L HN 0.356 nan 8.230 nan 0.000 0.434 5 K N 0.468 120.868 120.400 0.000 0.000 2.001 5 K HA -0.146 4.175 4.320 0.001 0.000 0.208 5 K C 2.162 178.762 176.600 0.000 0.000 1.048 5 K CA 1.117 57.404 56.287 0.000 0.000 0.932 5 K CB -0.021 32.479 32.500 0.000 0.000 0.715 5 K HN 0.188 nan 8.250 nan 0.000 0.437 6 L N 1.573 122.796 121.223 0.000 0.000 2.017 6 L HA -0.214 4.127 4.340 0.001 0.000 0.208 6 L C 2.233 179.103 176.870 0.000 0.000 1.073 6 L CA 1.570 56.410 54.840 0.000 0.000 0.745 6 L CB -0.755 41.304 42.059 0.000 0.000 0.894 6 L HN 0.446 nan 8.230 nan 0.000 0.432 7 D N 0.050 120.450 120.400 0.000 0.000 2.264 7 D HA -0.230 4.411 4.640 0.001 0.000 0.208 7 D C 1.895 178.196 176.300 0.000 0.000 0.966 7 D CA 0.926 54.926 54.000 0.000 0.000 0.864 7 D CB -0.209 40.592 40.800 0.000 0.000 0.933 7 D HN 0.291 nan 8.370 nan 0.000 0.499 8 K N 0.901 121.301 120.400 0.000 0.000 2.001 8 K HA -0.166 4.155 4.320 0.001 0.000 0.208 8 K C 2.018 178.618 176.600 0.000 0.000 1.048 8 K CA 1.131 57.419 56.287 0.000 0.000 0.932 8 K CB 0.025 32.525 32.500 0.000 0.000 0.715 8 K HN 0.056 nan 8.250 nan 0.000 0.437 9 E N 0.386 120.586 120.200 0.000 0.000 2.058 9 E HA -0.201 4.149 4.350 0.001 0.000 0.194 9 E C 1.912 178.512 176.600 0.000 0.000 0.997 9 E CA 1.443 57.843 56.400 0.000 0.000 0.801 9 E CB -0.102 29.598 29.700 0.000 0.000 0.746 9 E HN 0.317 nan 8.360 nan 0.000 0.450 10 N N 0.288 118.988 118.700 0.000 0.000 2.223 10 N HA -0.120 4.620 4.740 0.001 0.000 0.185 10 N C 1.468 176.978 175.510 0.000 0.000 1.016 10 N CA 1.142 54.192 53.050 0.000 0.000 0.863 10 N CB -0.252 38.235 38.487 0.000 0.000 0.983 10 N HN 0.171 nan 8.380 nan 0.000 0.429 11 A N 0.634 123.454 122.820 0.000 0.000 1.873 11 A HA -0.052 4.269 4.320 0.001 0.000 0.215 11 A C 2.287 179.871 177.584 0.000 0.000 1.186 11 A CA 0.893 52.930 52.037 0.000 0.000 0.616 11 A CB -0.740 18.261 19.000 0.000 0.000 0.823 11 A HN 0.232 nan 8.150 nan 0.000 0.442 12 L N 0.186 121.410 121.223 0.000 0.000 2.017 12 L HA -0.231 4.109 4.340 0.001 0.000 0.208 12 L C 2.538 179.408 176.870 0.000 0.000 1.073 12 L CA 1.865 56.705 54.840 0.000 0.000 0.745 12 L CB -0.807 41.252 42.059 0.000 0.000 0.894 12 L HN 0.668 nan 8.230 nan 0.000 0.432 13 D N -0.464 119.936 120.400 0.000 0.000 2.117 13 D HA -0.238 4.403 4.640 0.001 0.000 0.197 13 D C 2.138 178.438 176.300 0.000 0.000 0.987 13 D CA 1.272 55.272 54.000 0.000 0.000 0.829 13 D CB -0.350 40.450 40.800 0.000 0.000 0.961 13 D HN 0.112 nan 8.370 nan 0.000 0.460 14 R N 0.189 120.689 120.500 0.000 0.000 2.081 14 R HA -0.012 4.329 4.340 0.001 0.000 0.235 14 R C 2.452 178.752 176.300 0.000 0.000 1.131 14 R CA 1.384 57.484 56.100 0.000 0.000 0.960 14 R CB -0.439 29.861 30.300 0.000 0.000 0.856 14 R HN 0.320 nan 8.270 nan 0.000 0.436 15 A N 1.094 123.914 122.820 0.000 0.000 1.865 15 A HA -0.243 4.077 4.320 0.001 0.000 0.217 15 A C 1.944 179.528 177.584 0.000 0.000 1.191 15 A CA 1.625 53.662 52.037 0.000 0.000 0.623 15 A CB -0.548 18.453 19.000 0.000 0.000 0.826 15 A HN 0.362 nan 8.150 nan 0.000 0.444 16 E N -0.733 119.467 120.200 0.000 0.000 2.058 16 E HA -0.259 4.092 4.350 0.001 0.000 0.194 16 E C 2.402 179.002 176.600 0.000 0.000 0.997 16 E CA 1.578 57.978 56.400 0.000 0.000 0.801 16 E CB -0.176 29.524 29.700 0.000 0.000 0.746 16 E HN 0.724 nan 8.360 nan 0.000 0.450 17 Q N -0.182 119.618 119.800 0.000 0.000 2.002 17 Q HA -0.191 4.149 4.340 0.001 0.000 0.204 17 Q C 2.279 178.279 176.000 0.000 0.000 0.988 17 Q CA 1.393 57.197 55.803 0.000 0.000 0.843 17 Q CB -0.246 28.492 28.738 0.000 0.000 0.908 17 Q HN 0.254 nan 8.270 nan 0.000 0.420 18 A N 1.046 123.866 122.820 0.000 0.000 1.986 18 A HA -0.279 4.042 4.320 0.001 0.000 0.220 18 A C 1.824 179.408 177.584 0.000 0.000 1.171 18 A CA 1.780 53.818 52.037 0.000 0.000 0.640 18 A CB -0.501 18.499 19.000 0.000 0.000 0.811 18 A HN 0.389 nan 8.150 nan 0.000 0.451 19 E N -0.606 119.594 120.200 0.000 0.000 2.047 19 E HA -0.063 4.288 4.350 0.001 0.000 0.191 19 E C 2.441 179.041 176.600 0.000 0.000 0.987 19 E CA 0.809 57.209 56.400 0.000 0.000 0.799 19 E CB -0.271 29.429 29.700 0.000 0.000 0.752 19 E HN 0.612 nan 8.360 nan 0.000 0.449 20 A N 2.500 125.320 122.820 0.000 0.000 1.859 20 A HA -0.244 4.077 4.320 0.001 0.000 0.217 20 A C 1.822 179.406 177.584 0.000 0.000 1.198 20 A CA 2.201 54.239 52.037 0.000 0.000 0.629 20 A CB -0.758 18.242 19.000 0.000 0.000 0.830 20 A HN 0.416 nan 8.150 nan 0.000 0.446 21 D N -0.442 119.958 120.400 0.000 0.000 2.348 21 D HA -0.143 4.497 4.640 0.001 0.000 0.216 21 D C 1.602 177.903 176.300 0.000 0.000 0.970 21 D CA 1.232 55.232 54.000 0.000 0.000 0.889 21 D CB -0.298 40.503 40.800 0.000 0.000 0.912 21 D HN 0.639 nan 8.370 nan 0.000 0.524 22 K N 1.250 121.650 120.400 0.000 0.000 2.031 22 K HA -0.120 4.201 4.320 0.001 0.000 0.205 22 K C 2.074 178.674 176.600 0.000 0.000 1.049 22 K CA 0.642 56.929 56.287 0.000 0.000 0.939 22 K CB 0.086 32.586 32.500 0.000 0.000 0.717 22 K HN -0.107 nan 8.250 nan 0.000 0.438 23 K N 0.206 120.606 120.400 0.000 0.000 2.034 23 K HA -0.205 4.116 4.320 0.001 0.000 0.214 23 K C 2.131 178.731 176.600 0.000 0.000 1.051 23 K CA 1.677 57.964 56.287 0.000 0.000 0.931 23 K CB -0.254 32.246 32.500 0.000 0.000 0.715 23 K HN 0.270 nan 8.250 nan 0.000 0.446 24 A N 1.054 123.874 122.820 0.000 0.000 1.902 24 A HA -0.151 4.169 4.320 0.001 0.000 0.217 24 A C 2.316 179.900 177.584 0.000 0.000 1.181 24 A CA 1.998 54.035 52.037 0.000 0.000 0.623 24 A CB -0.699 18.301 19.000 0.000 0.000 0.818 24 A HN 0.412 nan 8.150 nan 0.000 0.443 25 A N -0.405 122.416 122.820 0.000 0.000 1.877 25 A HA -0.197 4.124 4.320 0.001 0.000 0.216 25 A C 1.962 179.546 177.584 0.000 0.000 1.186 25 A CA 1.742 53.779 52.037 0.000 0.000 0.620 25 A CB -0.569 18.431 19.000 0.000 0.000 0.822 25 A HN 0.634 nan 8.150 nan 0.000 0.443 26 E N -0.115 120.085 120.200 0.000 0.000 2.077 26 E HA -0.242 4.109 4.350 0.001 0.000 0.193 26 E C 1.767 178.367 176.600 0.000 0.000 0.989 26 E CA 1.352 57.752 56.400 0.000 0.000 0.800 26 E CB -0.226 29.474 29.700 0.000 0.000 0.746 26 E HN 0.883 nan 8.360 nan 0.000 0.452 27 D N 0.333 120.733 120.400 0.000 0.000 2.097 27 D HA -0.203 4.438 4.640 0.001 0.000 0.195 27 D C 1.876 178.176 176.300 0.000 0.000 0.989 27 D CA 1.107 55.107 54.000 0.000 0.000 0.827 27 D CB -0.410 40.391 40.800 0.000 0.000 0.966 27 D HN -0.023 nan 8.370 nan 0.000 0.456 28 R N 0.184 120.684 120.500 0.000 0.000 2.081 28 R HA -0.070 4.271 4.340 0.001 0.000 0.235 28 R C 2.537 178.837 176.300 0.001 0.000 1.131 28 R CA 1.326 57.427 56.100 0.000 0.000 0.960 28 R CB -0.385 29.916 30.300 0.001 0.000 0.856 28 R HN 0.150 nan 8.270 nan 0.000 0.436 29 S N 0.568 116.269 115.700 0.000 0.000 2.369 29 S HA -0.217 4.254 4.470 0.001 0.000 0.225 29 S C 1.746 176.346 174.600 0.000 0.000 1.043 29 S CA 1.489 59.689 58.200 0.000 0.000 1.074 29 S CB -0.111 63.089 63.200 0.000 0.000 0.962 29 S HN 0.287 nan 8.310 nan 0.000 0.433 30 K N 0.449 120.849 120.400 0.000 0.000 2.020 30 K HA -0.195 4.126 4.320 0.001 0.000 0.212 30 K C 2.535 179.135 176.600 0.000 0.000 1.050 30 K CA 1.650 57.938 56.287 0.000 0.000 0.929 30 K CB -0.281 32.219 32.500 0.000 0.000 0.714 30 K HN 0.400 nan 8.250 nan 0.000 0.443 31 Q N 0.440 120.240 119.800 0.000 0.000 2.030 31 Q HA -0.176 4.165 4.340 0.001 0.000 0.204 31 Q C 2.259 178.260 176.000 0.001 0.000 0.986 31 Q CA 1.580 57.383 55.803 0.001 0.000 0.843 31 Q CB -0.089 28.649 28.738 0.001 0.000 0.904 31 Q HN 0.272 nan 8.270 nan 0.000 0.420 32 L N 0.191 121.415 121.223 0.001 0.000 1.994 32 L HA -0.222 4.119 4.340 0.001 0.000 0.208 32 L C 2.426 179.297 176.870 0.001 0.000 1.071 32 L CA 1.411 56.252 54.840 0.001 0.000 0.745 32 L CB -0.480 41.579 42.059 0.001 0.000 0.892 32 L HN 0.292 nan 8.230 nan 0.000 0.431 33 E N -0.035 120.165 120.200 0.001 0.000 2.114 33 E HA -0.302 4.049 4.350 0.001 0.000 0.199 33 E C 1.753 178.354 176.600 0.001 0.000 1.008 33 E CA 1.726 58.127 56.400 0.001 0.000 0.810 33 E CB 0.057 29.757 29.700 0.001 0.000 0.739 33 E HN 0.376 nan 8.360 nan 0.000 0.456 34 D N 0.110 120.510 120.400 0.001 0.000 2.097 34 D HA -0.128 4.513 4.640 0.001 0.000 0.197 34 D C 1.586 177.886 176.300 0.001 0.000 0.984 34 D CA 0.845 54.845 54.000 0.001 0.000 0.826 34 D CB -0.053 40.747 40.800 0.000 0.000 0.973 34 D HN 0.195 nan 8.370 nan 0.000 0.460 35 E N -0.487 119.713 120.200 0.001 0.000 2.273 35 E HA -0.178 4.173 4.350 0.001 0.000 0.198 35 E C 2.082 178.683 176.600 0.001 0.000 1.002 35 E CA 0.557 56.958 56.400 0.001 0.000 0.828 35 E CB 0.033 29.734 29.700 0.001 0.000 0.747 35 E HN 0.366 nan 8.360 nan 0.000 0.491 36 L N -0.684 120.539 121.223 0.001 0.000 2.102 36 L HA -0.075 4.266 4.340 0.001 0.000 0.202 36 L C 2.441 179.312 176.870 0.001 0.000 1.076 36 L CA 0.276 55.117 54.840 0.001 0.000 0.761 36 L CB -0.582 41.478 42.059 0.001 0.000 0.921 36 L HN -0.021 nan 8.230 nan 0.000 0.444 37 V N -0.315 119.599 119.914 0.001 0.000 2.453 37 V HA -0.313 3.808 4.120 0.001 0.000 0.252 37 V C 2.666 178.760 176.094 0.001 0.000 1.068 37 V CA 2.174 64.474 62.300 0.001 0.000 1.070 37 V CB 0.035 31.858 31.823 0.000 0.000 0.664 37 V HN 0.418 nan 8.190 nan 0.000 0.461 38 S N -0.360 115.340 115.700 0.001 0.000 2.338 38 S HA -0.119 4.352 4.470 0.001 0.000 0.218 38 S C 1.748 176.348 174.600 0.001 0.000 1.032 38 S CA 1.836 60.036 58.200 0.001 0.000 0.999 38 S CB -0.320 62.881 63.200 0.001 0.000 0.905 38 S HN 0.517 nan 8.310 nan 0.000 0.439 39 L N 1.269 122.493 121.223 0.002 0.000 1.989 39 L HA -0.194 4.147 4.340 0.001 0.000 0.211 39 L C 2.815 179.687 176.870 0.002 0.000 1.071 39 L CA 1.530 56.371 54.840 0.002 0.000 0.749 39 L CB -0.573 41.487 42.059 0.002 0.000 0.890 39 L HN 0.347 nan 8.230 nan 0.000 0.431 40 Q N -0.068 119.733 119.800 0.002 0.000 2.152 40 Q HA -0.279 4.062 4.340 0.001 0.000 0.206 40 Q C 2.280 178.281 176.000 0.002 0.000 0.985 40 Q CA 1.713 57.517 55.803 0.002 0.000 0.863 40 Q CB 0.052 28.791 28.738 0.001 0.000 0.904 40 Q HN 0.310 nan 8.270 nan 0.000 0.422 41 K N 0.380 120.781 120.400 0.001 0.000 2.002 41 K HA -0.190 4.131 4.320 0.001 0.000 0.209 41 K C 2.039 178.639 176.600 0.001 0.000 1.048 41 K CA 1.347 57.634 56.287 0.000 0.000 0.930 41 K CB -0.098 32.402 32.500 0.000 0.000 0.714 41 K HN 0.021 nan 8.250 nan 0.000 0.438 42 K N 0.858 121.259 120.400 0.002 0.000 2.286 42 K HA -0.159 4.161 4.320 0.001 0.000 0.203 42 K C 1.912 178.514 176.600 0.004 0.000 1.045 42 K CA 1.108 57.397 56.287 0.002 0.000 0.935 42 K CB 0.008 32.510 32.500 0.003 0.000 0.737 42 K HN 0.128 nan 8.250 nan 0.000 0.460 43 L N -0.247 120.978 121.223 0.003 0.000 2.145 43 L HA -0.052 4.288 4.340 0.001 0.000 0.201 43 L C 2.249 179.122 176.870 0.004 0.000 1.075 43 L CA 0.736 55.579 54.840 0.005 0.000 0.773 43 L CB -0.409 41.653 42.059 0.005 0.000 0.936 43 L HN -0.036 nan 8.230 nan 0.000 0.451 44 K N 0.849 121.251 120.400 0.002 0.000 2.074 44 K HA -0.172 4.149 4.320 0.001 0.000 0.209 44 K C 2.138 178.738 176.600 0.000 0.000 1.048 44 K CA 1.568 57.855 56.287 0.001 0.000 0.926 44 K CB -0.586 31.914 32.500 -0.000 0.000 0.713 44 K HN 0.444 nan 8.250 nan 0.000 0.444 45 G N 1.067 109.867 108.800 -0.000 0.000 2.480 45 G HA2 -0.316 3.645 3.960 0.001 0.000 0.216 45 G HA3 -0.316 3.645 3.960 0.001 0.000 0.216 45 G C 1.648 176.549 174.900 0.001 0.000 1.200 45 G CA 1.793 46.892 45.100 -0.002 0.000 0.782 45 G HN 0.454 nan 8.290 nan 0.000 0.554 46 T N -0.980 113.578 114.554 0.007 0.000 2.821 46 T HA -0.010 4.340 4.350 0.001 0.000 0.267 46 T C 2.007 176.717 174.700 0.018 0.000 1.046 46 T CA 1.637 63.745 62.100 0.014 0.000 1.139 46 T CB -0.229 68.649 68.868 0.017 0.000 0.871 46 T HN 0.434 nan 8.240 nan 0.000 0.454 47 E N 1.446 121.654 120.200 0.013 0.000 2.106 47 E HA -0.157 4.194 4.350 0.001 0.000 0.192 47 E C 2.051 178.658 176.600 0.012 0.000 0.984 47 E CA 1.400 57.809 56.400 0.014 0.000 0.806 47 E CB -0.093 29.613 29.700 0.010 0.000 0.750 47 E HN 0.836 nan 8.360 nan 0.000 0.458 48 D N 0.131 120.534 120.400 0.004 0.000 2.149 48 D HA -0.164 4.477 4.640 0.001 0.000 0.201 48 D C 1.556 177.849 176.300 -0.011 0.000 0.972 48 D CA 0.863 54.861 54.000 -0.003 0.000 0.835 48 D CB -0.416 40.379 40.800 -0.009 0.000 0.966 48 D HN 0.103 nan 8.370 nan 0.000 0.476 49 E N -0.197 119.995 120.200 -0.012 0.000 2.160 49 E HA -0.115 4.236 4.350 0.001 0.000 0.195 49 E C 2.095 178.701 176.600 0.009 0.000 0.991 49 E CA 0.394 56.777 56.400 -0.029 0.000 0.810 49 E CB -0.066 29.625 29.700 -0.015 0.000 0.742 49 E HN 0.365 nan 8.360 nan 0.000 0.466 50 L N 0.985 122.232 121.223 0.040 0.000 1.988 50 L HA -0.224 4.117 4.340 0.001 0.000 0.207 50 L C 2.189 179.097 176.870 0.062 0.000 1.071 50 L CA 1.893 56.775 54.840 0.069 0.000 0.744 50 L CB -0.566 41.524 42.059 0.051 0.000 0.893 50 L HN 0.215 nan 8.230 nan 0.000 0.433 51 D N -0.550 119.871 120.400 0.035 0.000 2.172 51 D HA -0.272 4.369 4.640 0.001 0.000 0.196 51 D C 1.914 178.235 176.300 0.035 0.000 0.999 51 D CA 1.392 55.411 54.000 0.031 0.000 0.856 51 D CB -0.295 40.514 40.800 0.016 0.000 0.934 51 D HN 0.202 nan 8.370 nan 0.000 0.453 52 K N -0.839 119.572 120.400 0.019 0.000 1.978 52 K HA -0.186 4.135 4.320 0.001 0.000 0.214 52 K C 2.198 178.835 176.600 0.062 0.000 1.049 52 K CA 1.401 57.688 56.287 -0.000 0.000 0.939 52 K CB -0.454 32.001 32.500 -0.074 0.000 0.721 52 K HN 0.149 nan 8.250 nan 0.000 0.441 53 Y N 1.154 121.454 120.300 -0.000 0.000 2.274 53 Y HA -0.156 4.394 4.550 0.001 0.000 0.290 53 Y C 2.776 178.675 175.900 -0.000 0.000 1.145 53 Y CA 0.662 58.762 58.100 -0.000 0.000 1.203 53 Y CB -0.617 37.843 38.460 -0.000 0.000 0.984 53 Y HN 0.071 nan 8.280 nan 0.000 0.533 54 S N -0.538 115.260 115.700 0.163 0.000 2.368 54 S HA -0.181 4.290 4.470 0.001 0.000 0.225 54 S C 2.024 176.662 174.600 0.064 0.000 1.030 54 S CA 1.415 59.664 58.200 0.081 0.000 0.999 54 S CB -0.113 63.121 63.200 0.057 0.000 0.844 54 S HN 0.531 nan 8.310 nan 0.000 0.459 55 E N 0.489 120.727 120.200 0.064 0.000 2.047 55 E HA -0.063 4.287 4.350 0.001 0.000 0.191 55 E C 2.332 178.964 176.600 0.054 0.000 0.987 55 E CA 0.886 57.313 56.400 0.046 0.000 0.799 55 E CB -0.266 29.454 29.700 0.034 0.000 0.752 55 E HN 0.535 nan 8.360 nan 0.000 0.449 56 A N 1.240 124.109 122.820 0.083 0.000 2.032 56 A HA -0.192 4.129 4.320 0.001 0.000 0.221 56 A C 2.107 179.740 177.584 0.080 0.000 1.165 56 A CA 1.002 53.096 52.037 0.096 0.000 0.645 56 A CB -0.519 18.583 19.000 0.170 0.000 0.807 56 A HN 0.202 nan 8.150 nan 0.000 0.453 57 L N -0.991 120.276 121.223 0.073 0.000 2.023 57 L HA -0.154 4.187 4.340 0.001 0.000 0.205 57 L C 2.569 179.452 176.870 0.020 0.000 1.073 57 L CA 1.639 56.498 54.840 0.032 0.000 0.745 57 L CB -0.388 41.679 42.059 0.013 0.000 0.900 57 L HN 0.383 nan 8.230 nan 0.000 0.435 58 K N 0.112 120.526 120.400 0.022 0.000 2.089 58 K HA -0.269 4.052 4.320 0.001 0.000 0.210 58 K C 1.598 178.207 176.600 0.015 0.000 1.048 58 K CA 2.116 58.412 56.287 0.015 0.000 0.926 58 K CB -0.333 32.176 32.500 0.015 0.000 0.714 58 K HN 0.552 nan 8.250 nan 0.000 0.448 59 D N 0.419 120.830 120.400 0.020 0.000 2.097 59 D HA -0.150 4.490 4.640 0.001 0.000 0.197 59 D C 1.790 178.099 176.300 0.016 0.000 0.984 59 D CA 1.485 55.495 54.000 0.017 0.000 0.826 59 D CB -0.317 40.495 40.800 0.021 0.000 0.973 59 D HN 0.117 nan 8.370 nan 0.000 0.460 60 A N 0.113 122.944 122.820 0.019 0.000 1.883 60 A HA -0.255 4.066 4.320 0.001 0.000 0.217 60 A C 2.334 179.922 177.584 0.006 0.000 1.186 60 A CA 1.907 53.952 52.037 0.013 0.000 0.624 60 A CB -0.967 18.041 19.000 0.014 0.000 0.822 60 A HN 0.345 nan 8.150 nan 0.000 0.444 61 Q N -0.943 118.859 119.800 0.004 0.000 2.124 61 Q HA -0.191 4.150 4.340 0.001 0.000 0.202 61 Q C 2.077 178.079 176.000 0.002 0.000 0.977 61 Q CA 1.600 57.403 55.803 0.001 0.000 0.850 61 Q CB -0.092 28.645 28.738 -0.001 0.000 0.901 61 Q HN 0.793 nan 8.270 nan 0.000 0.429 62 E N 0.248 120.451 120.200 0.004 0.000 2.047 62 E HA -0.166 4.185 4.350 0.001 0.000 0.191 62 E C 1.922 178.524 176.600 0.004 0.000 0.987 62 E CA 0.716 57.119 56.400 0.004 0.000 0.799 62 E CB 0.107 29.811 29.700 0.006 0.000 0.752 62 E HN 0.147 nan 8.360 nan 0.000 0.449 63 K N 0.622 121.026 120.400 0.005 0.000 2.127 63 K HA -0.194 4.127 4.320 0.001 0.000 0.208 63 K C 2.198 178.800 176.600 0.004 0.000 1.047 63 K CA 0.877 57.167 56.287 0.005 0.000 0.927 63 K CB -0.141 32.363 32.500 0.007 0.000 0.716 63 K HN 0.157 nan 8.250 nan 0.000 0.450 64 L N 0.860 122.085 121.223 0.003 0.000 1.961 64 L HA -0.238 4.103 4.340 0.001 0.000 0.210 64 L C 2.207 179.077 176.870 0.001 0.000 1.072 64 L CA 1.584 56.425 54.840 0.001 0.000 0.749 64 L CB -0.339 41.720 42.059 -0.000 0.000 0.889 64 L HN 0.280 nan 8.230 nan 0.000 0.432 65 E N -0.272 119.928 120.200 0.000 0.000 2.171 65 E HA -0.262 4.089 4.350 0.001 0.000 0.197 65 E C 2.210 178.811 176.600 0.001 0.000 0.997 65 E CA 1.116 57.516 56.400 0.000 0.000 0.810 65 E CB -0.098 29.602 29.700 0.000 0.000 0.738 65 E HN 0.500 nan 8.360 nan 0.000 0.467 66 L N 0.216 121.439 121.223 0.001 0.000 2.023 66 L HA -0.128 4.212 4.340 0.001 0.000 0.205 66 L C 2.650 179.520 176.870 0.001 0.000 1.073 66 L CA 0.957 55.797 54.840 0.001 0.000 0.745 66 L CB -0.568 41.493 42.059 0.002 0.000 0.900 66 L HN 0.138 nan 8.230 nan 0.000 0.435 67 A N -0.121 122.700 122.820 0.001 0.000 1.908 67 A HA -0.243 4.078 4.320 0.001 0.000 0.218 67 A C 2.186 179.770 177.584 0.001 0.000 1.181 67 A CA 1.782 53.820 52.037 0.001 0.000 0.627 67 A CB -0.506 18.495 19.000 0.002 0.000 0.818 67 A HN 0.426 nan 8.150 nan 0.000 0.445 68 E N -0.504 119.696 120.200 0.000 0.000 2.077 68 E HA -0.180 4.171 4.350 0.001 0.000 0.193 68 E C 2.103 178.703 176.600 -0.000 0.000 0.989 68 E CA 1.151 57.551 56.400 -0.000 0.000 0.800 68 E CB -0.092 29.607 29.700 -0.001 0.000 0.746 68 E HN 0.555 nan 8.360 nan 0.000 0.452 69 K N 0.761 121.161 120.400 0.000 0.000 2.009 69 K HA -0.196 4.125 4.320 0.001 0.000 0.210 69 K C 2.155 178.755 176.600 0.000 0.000 1.049 69 K CA 1.320 57.607 56.287 0.000 0.000 0.929 69 K CB -0.031 32.469 32.500 0.000 0.000 0.714 69 K HN -0.037 nan 8.250 nan 0.000 0.440 70 K N 0.038 120.439 120.400 0.001 0.000 2.032 70 K HA -0.177 4.144 4.320 0.001 0.000 0.209 70 K C 2.163 178.763 176.600 0.000 0.000 1.048 70 K CA 1.345 57.633 56.287 0.001 0.000 0.927 70 K CB -0.194 32.306 32.500 0.001 0.000 0.712 70 K HN 0.170 nan 8.250 nan 0.000 0.441 71 A N 1.174 123.995 122.820 0.000 0.000 1.892 71 A HA -0.224 4.097 4.320 0.001 0.000 0.218 71 A C 2.290 179.874 177.584 -0.000 0.000 1.188 71 A CA 2.679 54.716 52.037 0.000 0.000 0.631 71 A CB -1.273 17.727 19.000 -0.000 0.000 0.822 71 A HN 0.552 nan 8.150 nan 0.000 0.447 72 T N -0.434 114.120 114.554 -0.000 0.000 2.821 72 T HA -0.175 4.175 4.350 0.001 0.000 0.267 72 T C 1.464 176.164 174.700 -0.000 0.000 1.046 72 T CA 1.626 63.725 62.100 -0.000 0.000 1.139 72 T CB -0.732 68.135 68.868 -0.000 0.000 0.871 72 T HN 0.687 nan 8.240 nan 0.000 0.454 73 D N 2.926 123.326 120.400 0.000 0.000 2.097 73 D HA -0.015 4.625 4.640 0.001 0.000 0.195 73 D C 2.286 178.586 176.300 0.000 0.000 0.989 73 D CA 1.336 55.336 54.000 0.000 0.000 0.827 73 D CB -0.864 39.937 40.800 0.000 0.000 0.966 73 D HN 0.533 nan 8.370 nan 0.000 0.456 74 A N 0.537 123.357 122.820 0.000 0.000 1.902 74 A HA -0.211 4.110 4.320 0.001 0.000 0.217 74 A C 2.223 179.807 177.584 0.000 0.000 1.181 74 A CA 1.714 53.751 52.037 0.000 0.000 0.623 74 A CB -0.807 18.193 19.000 0.000 0.000 0.818 74 A HN 0.308 nan 8.150 nan 0.000 0.443 75 E N -0.441 119.759 120.200 -0.000 0.000 2.110 75 E HA -0.135 4.216 4.350 0.001 0.000 0.193 75 E C 2.331 178.930 176.600 -0.000 0.000 0.988 75 E CA 0.900 57.300 56.400 -0.000 0.000 0.804 75 E CB -0.256 29.444 29.700 -0.000 0.000 0.745 75 E HN 0.625 nan 8.360 nan 0.000 0.458 76 A N 2.204 125.024 122.820 -0.000 0.000 1.877 76 A HA -0.250 4.071 4.320 0.001 0.000 0.216 76 A C 1.864 179.448 177.584 -0.000 0.000 1.186 76 A CA 2.080 54.117 52.037 -0.000 0.000 0.620 76 A CB -0.635 18.365 19.000 -0.000 0.000 0.822 76 A HN 0.394 nan 8.150 nan 0.000 0.443 77 D N -0.280 120.120 120.400 0.000 0.000 2.117 77 D HA -0.130 4.511 4.640 0.001 0.000 0.198 77 D C 1.753 178.053 176.300 0.000 0.000 0.982 77 D CA 1.486 55.486 54.000 0.000 0.000 0.828 77 D CB -1.046 39.754 40.800 0.000 0.000 0.967 77 D HN 0.226 nan 8.370 nan 0.000 0.464 78 V N 0.610 120.524 119.914 0.000 0.000 2.343 78 V HA -0.184 3.936 4.120 0.001 0.000 0.247 78 V C 2.483 178.577 176.094 -0.000 0.000 1.051 78 V CA 2.375 64.675 62.300 0.000 0.000 1.036 78 V CB -0.903 30.920 31.823 0.000 0.000 0.654 78 V HN 0.364 nan 8.190 nan 0.000 0.451 79 A N -0.995 121.824 122.820 -0.000 0.000 1.883 79 A HA -0.228 4.093 4.320 0.001 0.000 0.217 79 A C 2.486 180.070 177.584 -0.000 0.000 1.186 79 A CA 2.560 54.596 52.037 -0.000 0.000 0.624 79 A CB -1.083 17.916 19.000 -0.000 0.000 0.822 79 A HN 0.566 nan 8.150 nan 0.000 0.444 80 S N -0.446 115.254 115.700 -0.000 0.000 2.356 80 S HA -0.104 4.367 4.470 0.001 0.000 0.223 80 S C 1.852 176.452 174.600 -0.000 0.000 1.032 80 S CA 1.580 59.780 58.200 -0.000 0.000 1.005 80 S CB -0.459 62.740 63.200 -0.000 0.000 0.867 80 S HN 0.497 nan 8.310 nan 0.000 0.449 81 L N 1.377 122.600 121.223 -0.000 0.000 2.093 81 L HA -0.090 4.250 4.340 0.001 0.000 0.208 81 L C 2.332 179.202 176.870 -0.000 0.000 1.085 81 L CA 0.835 55.675 54.840 0.000 0.000 0.755 81 L CB -0.551 41.508 42.059 0.000 0.000 0.904 81 L HN 0.238 nan 8.230 nan 0.000 0.435 82 N N 0.269 118.969 118.700 -0.000 0.000 2.142 82 N HA -0.152 4.588 4.740 0.001 0.000 0.186 82 N C 1.951 177.461 175.510 -0.000 0.000 1.023 82 N CA 1.130 54.180 53.050 -0.000 0.000 0.852 82 N CB -0.046 38.441 38.487 -0.000 0.000 0.998 82 N HN 0.163 nan 8.380 nan 0.000 0.424 83 R N 0.441 120.941 120.500 -0.000 0.000 2.073 83 R HA 0.013 4.353 4.340 0.001 0.000 0.234 83 R C 2.246 178.546 176.300 -0.000 0.000 1.134 83 R CA 1.136 57.236 56.100 -0.000 0.000 0.952 83 R CB -0.056 30.244 30.300 -0.000 0.000 0.850 83 R HN 0.191 nan 8.270 nan 0.000 0.433 84 R N 0.353 120.853 120.500 -0.000 0.000 2.073 84 R HA -0.133 4.208 4.340 0.001 0.000 0.234 84 R C 2.378 178.678 176.300 -0.000 0.000 1.134 84 R CA 1.574 57.674 56.100 -0.000 0.000 0.952 84 R CB -0.357 29.943 30.300 -0.000 0.000 0.850 84 R HN 0.299 nan 8.270 nan 0.000 0.433 85 I N 0.814 121.384 120.570 -0.000 0.000 2.179 85 I HA -0.342 3.828 4.170 0.001 0.000 0.242 85 I C 2.049 178.166 176.117 -0.000 0.000 1.088 85 I CA 1.586 62.886 61.300 -0.000 0.000 1.357 85 I CB -0.046 37.954 38.000 -0.000 0.000 1.051 85 I HN 0.328 nan 8.210 nan 0.000 0.409 86 Q N 0.353 120.153 119.800 -0.000 0.000 2.061 86 Q HA -0.230 4.111 4.340 0.001 0.000 0.204 86 Q C 2.357 178.357 176.000 -0.000 0.000 0.984 86 Q CA 1.861 57.664 55.803 -0.000 0.000 0.846 86 Q CB -0.150 28.588 28.738 -0.000 0.000 0.902 86 Q HN 0.570 nan 8.270 nan 0.000 0.421 87 L N -0.406 120.817 121.223 -0.000 0.000 2.017 87 L HA -0.190 4.151 4.340 0.001 0.000 0.208 87 L C 2.428 179.298 176.870 -0.000 0.000 1.073 87 L CA 0.854 55.694 54.840 -0.000 0.000 0.745 87 L CB -0.510 41.549 42.059 -0.000 0.000 0.894 87 L HN 0.156 nan 8.230 nan 0.000 0.432 88 V N -0.255 119.659 119.914 -0.000 0.000 2.427 88 V HA -0.267 3.854 4.120 0.001 0.000 0.248 88 V C 2.359 178.453 176.094 -0.000 0.000 1.051 88 V CA 1.768 64.068 62.300 -0.000 0.000 1.048 88 V CB -0.041 31.782 31.823 -0.000 0.000 0.666 88 V HN 0.449 nan 8.190 nan 0.000 0.456 89 E N -0.569 119.631 120.200 -0.000 0.000 2.110 89 E HA -0.246 4.104 4.350 0.001 0.000 0.193 89 E C 2.219 178.819 176.600 -0.000 0.000 0.988 89 E CA 1.522 57.922 56.400 -0.000 0.000 0.804 89 E CB -0.025 29.675 29.700 -0.000 0.000 0.745 89 E HN 0.668 nan 8.360 nan 0.000 0.458 90 E N 0.191 120.391 120.200 -0.000 0.000 2.152 90 E HA -0.162 4.189 4.350 0.001 0.000 0.192 90 E C 1.794 178.393 176.600 -0.000 0.000 0.983 90 E CA 0.502 56.902 56.400 -0.000 0.000 0.818 90 E CB 0.093 29.793 29.700 -0.000 0.000 0.758 90 E HN 0.250 nan 8.360 nan 0.000 0.467 91 E N 0.328 120.528 120.200 -0.000 0.000 2.267 91 E HA -0.179 4.172 4.350 0.001 0.000 0.197 91 E C 1.942 178.542 176.600 -0.000 0.000 0.998 91 E CA 0.484 56.884 56.400 -0.000 0.000 0.830 91 E CB 0.125 29.825 29.700 -0.000 0.000 0.751 91 E HN 0.262 nan 8.360 nan 0.000 0.491 92 L N 0.693 121.916 121.223 -0.000 0.000 2.034 92 L HA -0.170 4.170 4.340 0.001 0.000 0.203 92 L C 2.183 179.053 176.870 -0.000 0.000 1.074 92 L CA 1.294 56.134 54.840 -0.000 0.000 0.748 92 L CB -0.681 41.378 42.059 -0.000 0.000 0.905 92 L HN 0.139 nan 8.230 nan 0.000 0.439 93 D N -0.089 120.311 120.400 -0.000 0.000 2.172 93 D HA -0.252 4.388 4.640 0.001 0.000 0.196 93 D C 2.097 178.397 176.300 -0.000 0.000 0.999 93 D CA 1.326 55.326 54.000 -0.000 0.000 0.856 93 D CB -0.339 40.461 40.800 -0.000 0.000 0.934 93 D HN 0.148 nan 8.370 nan 0.000 0.453 94 R N 0.279 120.779 120.500 -0.000 0.000 2.080 94 R HA -0.042 4.298 4.340 0.001 0.000 0.236 94 R C 2.491 178.791 176.300 -0.000 0.000 1.137 94 R CA 1.552 57.652 56.100 -0.000 0.000 0.943 94 R CB -0.517 29.783 30.300 -0.000 0.000 0.846 94 R HN 0.313 nan 8.270 nan 0.000 0.431 95 A N 0.755 123.575 122.820 -0.000 0.000 1.865 95 A HA -0.253 4.068 4.320 0.001 0.000 0.217 95 A C 2.060 179.643 177.584 -0.000 0.000 1.191 95 A CA 1.469 53.506 52.037 -0.000 0.000 0.623 95 A CB -0.593 18.407 19.000 -0.000 0.000 0.826 95 A HN 0.387 nan 8.150 nan 0.000 0.444 96 Q N -1.026 118.774 119.800 -0.000 0.000 2.124 96 Q HA -0.191 4.150 4.340 0.001 0.000 0.202 96 Q C 2.125 178.125 176.000 -0.000 0.000 0.977 96 Q CA 1.554 57.356 55.803 -0.000 0.000 0.850 96 Q CB -0.102 28.636 28.738 -0.000 0.000 0.901 96 Q HN 0.793 nan 8.270 nan 0.000 0.429 97 E N 0.213 120.413 120.200 -0.000 0.000 2.028 97 E HA -0.179 4.172 4.350 0.001 0.000 0.191 97 E C 1.973 178.573 176.600 -0.000 0.000 0.988 97 E CA 0.841 57.241 56.400 -0.000 0.000 0.799 97 E CB 0.098 29.797 29.700 -0.000 0.000 0.755 97 E HN 0.170 nan 8.360 nan 0.000 0.447 98 R N 0.458 120.958 120.500 -0.000 0.000 2.193 98 R HA -0.080 4.261 4.340 0.001 0.000 0.229 98 R C 2.362 178.662 176.300 -0.000 0.000 1.110 98 R CA 0.496 56.596 56.100 -0.000 0.000 0.988 98 R CB -0.143 30.157 30.300 -0.000 0.000 0.871 98 R HN 0.226 nan 8.270 nan 0.000 0.458 99 L N -0.076 121.146 121.223 -0.000 0.000 2.005 99 L HA -0.171 4.170 4.340 0.001 0.000 0.207 99 L C 2.367 179.237 176.870 -0.000 0.000 1.072 99 L CA 1.538 56.378 54.840 -0.000 0.000 0.744 99 L CB -0.608 41.451 42.059 -0.000 0.000 0.895 99 L HN 0.287 nan 8.230 nan 0.000 0.433 100 A N -0.104 122.716 122.820 -0.000 0.000 1.927 100 A HA -0.306 4.015 4.320 0.001 0.000 0.220 100 A C 2.289 179.873 177.584 -0.000 0.000 1.185 100 A CA 2.804 54.840 52.037 -0.000 0.000 0.639 100 A CB -1.148 17.852 19.000 -0.000 0.000 0.820 100 A HN 0.639 nan 8.150 nan 0.000 0.451 101 T N -2.066 112.488 114.554 -0.000 0.000 2.737 101 T HA 0.097 4.447 4.350 0.001 0.000 0.265 101 T C 2.016 176.716 174.700 -0.000 0.000 1.038 101 T CA 1.708 63.808 62.100 -0.000 0.000 1.144 101 T CB -0.748 68.119 68.868 -0.000 0.000 0.866 101 T HN 0.651 nan 8.240 nan 0.000 0.434 102 A N 1.677 124.497 122.820 -0.000 0.000 1.877 102 A HA 0.129 4.449 4.320 0.001 0.000 0.216 102 A C 2.488 180.072 177.584 -0.000 0.000 1.186 102 A CA 1.375 53.412 52.037 -0.000 0.000 0.620 102 A CB -1.025 17.975 19.000 -0.000 0.000 0.822 102 A HN 0.522 nan 8.150 nan 0.000 0.443 103 L N -1.046 120.177 121.223 -0.000 0.000 2.046 103 L HA -0.252 4.088 4.340 0.001 0.000 0.208 103 L C 2.957 179.827 176.870 -0.000 0.000 1.077 103 L CA 1.619 56.459 54.840 -0.000 0.000 0.747 103 L CB -0.515 41.544 42.059 -0.000 0.000 0.896 103 L HN 0.518 nan 8.230 nan 0.000 0.432 104 Q N -0.212 119.588 119.800 -0.000 0.000 2.061 104 Q HA -0.288 4.053 4.340 0.001 0.000 0.204 104 Q C 2.256 178.256 176.000 -0.000 0.000 0.984 104 Q CA 1.721 57.524 55.803 -0.000 0.000 0.846 104 Q CB -0.044 28.694 28.738 -0.000 0.000 0.902 104 Q HN 0.328 nan 8.270 nan 0.000 0.421 105 K N 0.557 120.956 120.400 -0.000 0.000 2.103 105 K HA -0.168 4.153 4.320 0.001 0.000 0.207 105 K C 2.054 178.654 176.600 -0.000 0.000 1.048 105 K CA 0.875 57.162 56.287 -0.000 0.000 0.930 105 K CB -0.133 32.367 32.500 -0.000 0.000 0.716 105 K HN 0.192 nan 8.250 nan 0.000 0.444 106 L N 0.954 122.177 121.223 -0.000 0.000 1.976 106 L HA -0.244 4.096 4.340 0.001 0.000 0.209 106 L C 2.210 179.080 176.870 -0.000 0.000 1.071 106 L CA 1.656 56.496 54.840 -0.000 0.000 0.746 106 L CB -0.282 41.777 42.059 -0.000 0.000 0.890 106 L HN 0.320 nan 8.230 nan 0.000 0.432 107 E N -0.481 119.718 120.200 -0.000 0.000 2.097 107 E HA -0.288 4.062 4.350 0.001 0.000 0.196 107 E C 2.016 178.616 176.600 -0.000 0.000 1.000 107 E CA 1.564 57.964 56.400 -0.000 0.000 0.804 107 E CB -0.042 29.658 29.700 -0.000 0.000 0.740 107 E HN 0.557 nan 8.360 nan 0.000 0.454 108 E N 0.240 120.439 120.200 -0.000 0.000 2.028 108 E HA -0.177 4.173 4.350 0.001 0.000 0.191 108 E C 2.129 178.729 176.600 -0.000 0.000 0.988 108 E CA 0.866 57.266 56.400 -0.000 0.000 0.799 108 E CB -0.113 29.586 29.700 -0.000 0.000 0.755 108 E HN 0.219 nan 8.360 nan 0.000 0.447 109 A N 1.286 124.106 122.820 -0.000 0.000 1.902 109 A HA -0.257 4.064 4.320 0.001 0.000 0.217 109 A C 1.961 179.544 177.584 -0.000 0.000 1.181 109 A CA 1.563 53.599 52.037 -0.000 0.000 0.623 109 A CB -0.459 18.540 19.000 -0.000 0.000 0.818 109 A HN 0.191 nan 8.150 nan 0.000 0.443 110 E N -0.404 119.795 120.200 -0.000 0.000 2.058 110 E HA -0.202 4.148 4.350 0.001 0.000 0.194 110 E C 2.113 178.713 176.600 -0.000 0.000 0.997 110 E CA 1.350 57.750 56.400 -0.000 0.000 0.801 110 E CB -0.106 29.593 29.700 -0.000 0.000 0.746 110 E HN 0.555 nan 8.360 nan 0.000 0.450 111 K N -0.003 120.397 120.400 -0.000 0.000 2.032 111 K HA -0.194 4.126 4.320 0.001 0.000 0.209 111 K C 2.158 178.757 176.600 -0.000 0.000 1.048 111 K CA 1.173 57.460 56.287 -0.000 0.000 0.927 111 K CB -0.197 32.303 32.500 -0.000 0.000 0.712 111 K HN 0.072 nan 8.250 nan 0.000 0.441 112 A N 1.289 124.108 122.820 -0.000 0.000 1.908 112 A HA -0.191 4.130 4.320 0.001 0.000 0.218 112 A C 2.328 179.912 177.584 -0.000 0.000 1.181 112 A CA 2.087 54.124 52.037 -0.000 0.000 0.627 112 A CB -0.737 18.263 19.000 -0.000 0.000 0.818 112 A HN 0.410 nan 8.150 nan 0.000 0.445 113 A N 1.228 124.048 122.820 -0.000 0.000 1.865 113 A HA -0.239 4.082 4.320 0.001 0.000 0.217 113 A C 1.759 179.343 177.584 -0.000 0.000 1.191 113 A CA 2.289 54.326 52.037 -0.000 0.000 0.623 113 A CB -0.942 18.058 19.000 -0.000 0.000 0.826 113 A HN 0.725 nan 8.150 nan 0.000 0.444 114 D N -0.367 120.033 120.400 -0.000 0.000 2.123 114 D HA -0.203 4.438 4.640 0.001 0.000 0.196 114 D C 1.636 177.935 176.300 -0.000 0.000 0.992 114 D CA 1.728 55.728 54.000 -0.000 0.000 0.833 114 D CB -0.698 40.102 40.800 -0.000 0.000 0.954 114 D HN 0.640 nan 8.370 nan 0.000 0.455 115 E N -0.014 120.185 120.200 -0.000 0.000 2.051 115 E HA -0.126 4.224 4.350 0.001 0.000 0.192 115 E C 2.164 178.764 176.600 -0.001 0.000 0.991 115 E CA 1.236 57.635 56.400 -0.001 0.000 0.799 115 E CB -0.090 29.610 29.700 -0.001 0.000 0.748 115 E HN 0.206 nan 8.360 nan 0.000 0.449 116 S N 0.400 116.099 115.700 -0.001 0.000 2.399 116 S HA -0.158 4.313 4.470 0.001 0.000 0.231 116 S C 1.759 176.358 174.600 -0.001 0.000 1.022 116 S CA 0.843 59.043 58.200 -0.001 0.000 0.983 116 S CB -0.093 63.106 63.200 -0.001 0.000 0.803 116 S HN 0.247 nan 8.310 nan 0.000 0.480 117 E N 0.652 120.851 120.200 -0.001 0.000 2.051 117 E HA -0.118 4.233 4.350 0.001 0.000 0.192 117 E C 2.422 179.022 176.600 -0.001 0.000 0.991 117 E CA 0.753 57.153 56.400 -0.001 0.000 0.799 117 E CB -0.036 29.663 29.700 -0.001 0.000 0.748 117 E HN 0.304 nan 8.360 nan 0.000 0.449 118 R N -0.299 120.201 120.500 -0.001 0.000 2.083 118 R HA -0.139 4.202 4.340 0.001 0.000 0.237 118 R C 2.438 178.738 176.300 -0.001 0.000 1.137 118 R CA 1.393 57.493 56.100 -0.001 0.000 0.951 118 R CB -0.512 29.788 30.300 -0.001 0.000 0.851 118 R HN 0.214 nan 8.270 nan 0.000 0.434 119 G N 0.683 109.482 108.800 -0.001 0.000 2.440 119 G HA2 -0.335 3.625 3.960 0.001 0.000 0.218 119 G HA3 -0.335 3.625 3.960 0.001 0.000 0.218 119 G C 1.394 176.294 174.900 -0.001 0.000 1.154 119 G CA 0.864 45.964 45.100 -0.001 0.000 0.767 119 G HN 0.269 nan 8.290 nan 0.000 0.552 120 M N 0.064 119.664 119.600 -0.001 0.000 2.073 120 M HA -0.075 4.406 4.480 0.001 0.000 0.258 120 M C 2.540 178.839 176.300 -0.001 0.000 1.070 120 M CA 2.215 57.514 55.300 -0.001 0.000 1.103 120 M CB -0.192 32.408 32.600 -0.001 0.000 1.321 120 M HN 0.214 nan 8.290 nan 0.000 0.405 121 K N -0.740 119.660 120.400 -0.001 0.000 2.020 121 K HA -0.208 4.112 4.320 0.001 0.000 0.212 121 K C 1.793 178.392 176.600 -0.001 0.000 1.050 121 K CA 2.034 58.320 56.287 -0.001 0.000 0.929 121 K CB -0.452 32.048 32.500 -0.001 0.000 0.714 121 K HN 0.290 nan 8.250 nan 0.000 0.443 122 V N 1.001 120.914 119.914 -0.001 0.000 2.343 122 V HA -0.235 3.886 4.120 0.001 0.000 0.247 122 V C 2.160 178.253 176.094 -0.001 0.000 1.051 122 V CA 1.760 64.059 62.300 -0.001 0.000 1.036 122 V CB -0.208 31.614 31.823 -0.001 0.000 0.654 122 V HN 0.357 nan 8.190 nan 0.000 0.451 123 I N -0.244 120.325 120.570 -0.001 0.000 2.394 123 I HA -0.188 3.983 4.170 0.001 0.000 0.251 123 I C 2.342 178.458 176.117 -0.001 0.000 1.136 123 I CA 1.799 63.099 61.300 -0.001 0.000 1.425 123 I CB -0.245 37.755 38.000 -0.001 0.000 1.079 123 I HN 0.400 nan 8.210 nan 0.000 0.425 124 E N -0.389 119.810 120.200 -0.001 0.000 2.051 124 E HA -0.211 4.139 4.350 0.001 0.000 0.192 124 E C 2.282 178.882 176.600 -0.001 0.000 0.991 124 E CA 1.526 57.925 56.400 -0.001 0.000 0.799 124 E CB -0.041 29.659 29.700 -0.001 0.000 0.748 124 E HN 0.442 nan 8.360 nan 0.000 0.449 125 S N 0.040 115.740 115.700 -0.001 0.000 2.359 125 S HA -0.158 4.313 4.470 0.001 0.000 0.224 125 S C 1.855 176.454 174.600 -0.001 0.000 1.035 125 S CA 1.023 59.222 58.200 -0.001 0.000 1.018 125 S CB -0.183 63.016 63.200 -0.001 0.000 0.876 125 S HN 0.237 nan 8.310 nan 0.000 0.448 126 R N 0.758 121.257 120.500 -0.001 0.000 2.080 126 R HA -0.091 4.249 4.340 0.001 0.000 0.236 126 R C 2.605 178.904 176.300 -0.002 0.000 1.137 126 R CA 1.340 57.440 56.100 -0.001 0.000 0.943 126 R CB -0.594 29.705 30.300 -0.001 0.000 0.846 126 R HN 0.411 nan 8.270 nan 0.000 0.431 127 A N 0.819 123.638 122.820 -0.002 0.000 1.917 127 A HA -0.283 4.038 4.320 0.001 0.000 0.219 127 A C 2.054 179.637 177.584 -0.002 0.000 1.182 127 A CA 1.572 53.608 52.037 -0.002 0.000 0.633 127 A CB -0.546 18.453 19.000 -0.002 0.000 0.819 127 A HN 0.412 nan 8.150 nan 0.000 0.448 128 Q N -0.967 118.832 119.800 -0.002 0.000 2.050 128 Q HA -0.197 4.144 4.340 0.001 0.000 0.202 128 Q C 2.285 178.284 176.000 -0.002 0.000 0.980 128 Q CA 1.843 57.645 55.803 -0.002 0.000 0.840 128 Q CB -0.163 28.574 28.738 -0.001 0.000 0.898 128 Q HN 0.717 nan 8.270 nan 0.000 0.424 129 K N 0.435 120.834 120.400 -0.002 0.000 2.063 129 K HA -0.218 4.103 4.320 0.001 0.000 0.208 129 K C 1.566 178.165 176.600 -0.002 0.000 1.048 129 K CA 1.940 58.226 56.287 -0.002 0.000 0.928 129 K CB 0.018 32.517 32.500 -0.001 0.000 0.713 129 K HN 0.306 nan 8.250 nan 0.000 0.442 130 D N -0.279 120.120 120.400 -0.002 0.000 2.085 130 D HA -0.178 4.462 4.640 0.001 0.000 0.199 130 D C 1.638 177.936 176.300 -0.003 0.000 0.981 130 D CA 1.009 55.008 54.000 -0.002 0.000 0.834 130 D CB -0.565 40.233 40.800 -0.003 0.000 0.992 130 D HN 0.243 nan 8.370 nan 0.000 0.457 131 E N 0.493 120.691 120.200 -0.003 0.000 2.164 131 E HA -0.322 4.029 4.350 0.001 0.000 0.206 131 E C 2.046 178.645 176.600 -0.003 0.000 1.032 131 E CA 1.659 58.057 56.400 -0.003 0.000 0.832 131 E CB -0.091 29.607 29.700 -0.003 0.000 0.742 131 E HN 0.460 nan 8.360 nan 0.000 0.460 132 E N 0.116 120.315 120.200 -0.002 0.000 2.058 132 E HA -0.220 4.130 4.350 0.001 0.000 0.194 132 E C 2.122 178.720 176.600 -0.003 0.000 0.997 132 E CA 1.089 57.487 56.400 -0.002 0.000 0.801 132 E CB -0.003 29.696 29.700 -0.002 0.000 0.746 132 E HN 0.147 nan 8.360 nan 0.000 0.450 133 K N 0.231 120.629 120.400 -0.003 0.000 2.044 133 K HA -0.198 4.123 4.320 0.001 0.000 0.210 133 K C 2.212 178.810 176.600 -0.004 0.000 1.049 133 K CA 1.379 57.664 56.287 -0.003 0.000 0.927 133 K CB -0.167 32.331 32.500 -0.003 0.000 0.713 133 K HN 0.137 nan 8.250 nan 0.000 0.443 134 M N 0.986 120.584 119.600 -0.004 0.000 2.065 134 M HA -0.249 4.232 4.480 0.001 0.000 0.259 134 M C 1.939 178.236 176.300 -0.006 0.000 1.071 134 M CA 1.761 57.058 55.300 -0.005 0.000 1.109 134 M CB -0.078 32.519 32.600 -0.006 0.000 1.313 134 M HN 0.131 nan 8.290 nan 0.000 0.408 135 E N -0.034 120.163 120.200 -0.005 0.000 2.097 135 E HA -0.272 4.079 4.350 0.001 0.000 0.196 135 E C 1.915 178.512 176.600 -0.005 0.000 1.000 135 E CA 1.769 58.166 56.400 -0.005 0.000 0.804 135 E CB -0.334 29.363 29.700 -0.004 0.000 0.740 135 E HN 0.577 nan 8.360 nan 0.000 0.454 136 I N 0.816 121.384 120.570 -0.004 0.000 2.315 136 I HA -0.318 3.853 4.170 0.001 0.000 0.248 136 I C 2.356 178.471 176.117 -0.004 0.000 1.117 136 I CA 1.245 62.544 61.300 -0.003 0.000 1.404 136 I CB 0.077 38.076 38.000 -0.002 0.000 1.071 136 I HN 0.141 nan 8.210 nan 0.000 0.419 137 Q N 0.082 119.879 119.800 -0.005 0.000 1.990 137 Q HA -0.297 4.043 4.340 0.001 0.000 0.200 137 Q C 2.104 178.099 176.000 -0.009 0.000 0.980 137 Q CA 2.012 57.811 55.803 -0.006 0.000 0.832 137 Q CB -0.267 28.467 28.738 -0.007 0.000 0.897 137 Q HN 0.467 nan 8.270 nan 0.000 0.427 138 E N 0.587 120.781 120.200 -0.011 0.000 2.164 138 E HA -0.272 4.078 4.350 0.001 0.000 0.206 138 E C 1.860 178.450 176.600 -0.017 0.000 1.032 138 E CA 1.453 57.844 56.400 -0.015 0.000 0.832 138 E CB -0.170 29.522 29.700 -0.014 0.000 0.742 138 E HN 0.349 nan 8.360 nan 0.000 0.460 139 I N 0.306 120.869 120.570 -0.012 0.000 2.233 139 I HA -0.266 3.904 4.170 0.001 0.000 0.243 139 I C 2.478 178.591 176.117 -0.006 0.000 1.093 139 I CA 1.210 62.504 61.300 -0.009 0.000 1.380 139 I CB -0.060 37.938 38.000 -0.004 0.000 1.067 139 I HN 0.190 nan 8.210 nan 0.000 0.413 140 Q N 0.097 119.894 119.800 -0.004 0.000 2.308 140 Q HA -0.215 4.126 4.340 0.001 0.000 0.209 140 Q C 1.972 177.971 176.000 -0.002 0.000 0.985 140 Q CA 1.513 57.316 55.803 -0.000 0.000 0.881 140 Q CB -0.023 28.715 28.738 -0.001 0.000 0.917 140 Q HN 0.594 nan 8.270 nan 0.000 0.443 141 L N -1.092 120.125 121.223 -0.010 0.000 2.221 141 L HA -0.013 4.327 4.340 0.001 0.000 0.202 141 L C 2.130 178.982 176.870 -0.031 0.000 1.074 141 L CA 0.424 55.254 54.840 -0.016 0.000 0.795 141 L CB -0.316 41.730 42.059 -0.021 0.000 0.960 141 L HN -0.084 nan 8.230 nan 0.000 0.458 142 K N 0.728 121.100 120.400 -0.047 0.000 2.113 142 K HA -0.212 4.109 4.320 0.001 0.000 0.208 142 K C 1.976 178.546 176.600 -0.049 0.000 1.047 142 K CA 1.651 57.881 56.287 -0.094 0.000 0.928 142 K CB -0.084 32.361 32.500 -0.092 0.000 0.716 142 K HN 0.379 nan 8.250 nan 0.000 0.446 143 E N 0.271 120.476 120.200 0.008 0.000 2.007 143 E HA -0.189 4.162 4.350 0.001 0.000 0.194 143 E C 2.122 178.755 176.600 0.056 0.000 0.999 143 E CA 1.085 57.516 56.400 0.052 0.000 0.811 143 E CB -0.144 29.577 29.700 0.035 0.000 0.762 143 E HN 0.315 nan 8.360 nan 0.000 0.450 144 A N 1.656 124.492 122.820 0.027 0.000 1.892 144 A HA -0.264 4.057 4.320 0.001 0.000 0.218 144 A C 2.022 179.624 177.584 0.030 0.000 1.188 144 A CA 1.705 53.756 52.037 0.023 0.000 0.631 144 A CB -0.426 18.577 19.000 0.006 0.000 0.822 144 A HN 0.058 nan 8.150 nan 0.000 0.447 145 K N -1.704 118.707 120.400 0.018 0.000 2.026 145 K HA -0.190 4.131 4.320 0.001 0.000 0.208 145 K C 2.152 178.805 176.600 0.089 0.000 1.048 145 K CA 1.571 57.870 56.287 0.020 0.000 0.929 145 K CB -0.329 32.156 32.500 -0.025 0.000 0.713 145 K HN 0.565 nan 8.250 nan 0.000 0.439 146 H N 0.537 119.608 119.070 0.002 0.000 2.353 146 H HA -0.083 4.473 4.556 0.000 0.000 0.300 146 H C 1.962 177.295 175.328 0.008 0.000 1.090 146 H CA 1.146 57.197 56.048 0.005 0.000 1.327 146 H CB -0.206 29.559 29.762 0.005 0.000 1.383 146 H HN 0.158 nan 8.280 nan 0.000 0.508 147 I N 0.034 120.681 120.570 0.127 0.000 2.394 147 I HA -0.208 3.963 4.170 0.001 0.000 0.251 147 I C 2.360 178.507 176.117 0.050 0.000 1.136 147 I CA 0.956 62.292 61.300 0.061 0.000 1.425 147 I CB -0.176 37.850 38.000 0.045 0.000 1.079 147 I HN 0.232 nan 8.210 nan 0.000 0.425 148 A N 0.237 123.086 122.820 0.047 0.000 1.877 148 A HA -0.260 4.061 4.320 0.001 0.000 0.216 148 A C 2.175 179.786 177.584 0.044 0.000 1.186 148 A CA 1.969 54.022 52.037 0.027 0.000 0.620 148 A CB -0.674 18.335 19.000 0.015 0.000 0.822 148 A HN 0.519 nan 8.150 nan 0.000 0.443 149 E N -0.123 120.118 120.200 0.068 0.000 2.106 149 E HA -0.208 4.142 4.350 0.001 0.000 0.192 149 E C 1.718 178.347 176.600 0.049 0.000 0.984 149 E CA 1.194 57.635 56.400 0.070 0.000 0.806 149 E CB -0.234 29.532 29.700 0.109 0.000 0.750 149 E HN 0.881 nan 8.360 nan 0.000 0.458 150 D N 0.940 121.357 120.400 0.029 0.000 2.144 150 D HA -0.148 4.492 4.640 0.001 0.000 0.200 150 D C 1.806 178.131 176.300 0.043 0.000 0.978 150 D CA 1.375 55.379 54.000 0.007 0.000 0.833 150 D CB -0.289 40.495 40.800 -0.027 0.000 0.961 150 D HN 0.131 nan 8.370 nan 0.000 0.470 151 A N 1.730 124.592 122.820 0.071 0.000 1.834 151 A HA -0.216 4.104 4.320 0.001 0.000 0.216 151 A C 1.935 179.627 177.584 0.180 0.000 1.203 151 A CA 2.399 54.521 52.037 0.141 0.000 0.621 151 A CB -1.263 17.816 19.000 0.132 0.000 0.841 151 A HN 0.433 nan 8.150 nan 0.000 0.446 152 D N -0.745 119.741 120.400 0.143 0.000 2.389 152 D HA -0.170 4.471 4.640 0.001 0.000 0.221 152 D C 1.682 178.037 176.300 0.093 0.000 0.974 152 D CA 1.226 55.310 54.000 0.141 0.000 0.923 152 D CB -0.369 40.480 40.800 0.083 0.000 0.892 152 D HN 0.544 nan 8.370 nan 0.000 0.518 153 R N -0.099 120.440 120.500 0.064 0.000 2.064 153 R HA 0.068 4.408 4.340 0.001 0.000 0.221 153 R C 2.226 178.539 176.300 0.021 0.000 1.136 153 R CA 0.759 56.881 56.100 0.036 0.000 0.980 153 R CB -0.128 30.184 30.300 0.020 0.000 0.876 153 R HN 0.090 nan 8.270 nan 0.000 0.437 154 K N -0.089 120.322 120.400 0.017 0.000 2.144 154 K HA -0.252 4.069 4.320 0.001 0.000 0.209 154 K C 1.637 178.206 176.600 -0.053 0.000 1.047 154 K CA 1.793 58.072 56.287 -0.013 0.000 0.927 154 K CB -0.142 32.356 32.500 -0.003 0.000 0.716 154 K HN 0.186 nan 8.250 nan 0.000 0.454 155 Y N 0.620 120.919 120.300 -0.002 0.000 2.084 155 Y HA -0.185 4.366 4.550 0.001 0.000 0.279 155 Y C 2.418 178.318 175.900 -0.001 0.000 1.119 155 Y CA 1.640 59.740 58.100 -0.001 0.000 1.101 155 Y CB -0.206 38.256 38.460 0.002 0.000 0.989 155 Y HN 0.137 nan 8.280 nan 0.000 0.484 156 E N 0.096 120.287 120.200 -0.014 0.000 2.160 156 E HA -0.230 4.121 4.350 0.001 0.000 0.195 156 E C 1.932 178.524 176.600 -0.015 0.000 0.991 156 E CA 1.385 57.782 56.400 -0.005 0.000 0.810 156 E CB -0.104 29.604 29.700 0.013 0.000 0.742 156 E HN 0.595 nan 8.360 nan 0.000 0.466 157 E N 0.165 120.354 120.200 -0.019 0.000 2.006 157 E HA -0.151 4.200 4.350 0.001 0.000 0.192 157 E C 2.270 178.850 176.600 -0.035 0.000 0.993 157 E CA 0.909 57.295 56.400 -0.022 0.000 0.808 157 E CB -0.106 29.581 29.700 -0.021 0.000 0.764 157 E HN 0.038 nan 8.360 nan 0.000 0.449 158 V N 1.419 121.301 119.914 -0.054 0.000 2.282 158 V HA -0.323 3.797 4.120 0.001 0.000 0.249 158 V C 2.317 178.374 176.094 -0.062 0.000 1.057 158 V CA 2.130 64.390 62.300 -0.066 0.000 1.032 158 V CB -0.635 31.128 31.823 -0.100 0.000 0.645 158 V HN 0.373 nan 8.190 nan 0.000 0.447 159 A N -0.850 121.931 122.820 -0.065 0.000 1.908 159 A HA -0.271 4.050 4.320 0.001 0.000 0.218 159 A C 2.347 179.915 177.584 -0.026 0.000 1.181 159 A CA 2.078 54.089 52.037 -0.044 0.000 0.627 159 A CB -0.576 18.402 19.000 -0.036 0.000 0.818 159 A HN 0.519 nan 8.150 nan 0.000 0.445 160 R N -0.765 119.722 120.500 -0.021 0.000 2.075 160 R HA -0.105 4.236 4.340 0.001 0.000 0.232 160 R C 2.345 178.636 176.300 -0.016 0.000 1.126 160 R CA 1.626 57.717 56.100 -0.014 0.000 0.963 160 R CB -0.225 30.068 30.300 -0.011 0.000 0.858 160 R HN 0.565 nan 8.270 nan 0.000 0.435 161 K N 0.722 121.109 120.400 -0.021 0.000 2.103 161 K HA -0.144 4.176 4.320 0.001 0.000 0.207 161 K C 2.071 178.659 176.600 -0.020 0.000 1.048 161 K CA 1.043 57.317 56.287 -0.020 0.000 0.930 161 K CB -0.064 32.421 32.500 -0.025 0.000 0.716 161 K HN 0.151 nan 8.250 nan 0.000 0.444 162 L N 0.224 121.433 121.223 -0.025 0.000 1.976 162 L HA -0.197 4.144 4.340 0.001 0.000 0.209 162 L C 2.289 179.150 176.870 -0.015 0.000 1.071 162 L CA 1.225 56.052 54.840 -0.022 0.000 0.746 162 L CB -0.387 41.656 42.059 -0.027 0.000 0.890 162 L HN 0.076 nan 8.230 nan 0.000 0.432 163 V N 0.019 119.925 119.914 -0.013 0.000 2.380 163 V HA -0.338 3.783 4.120 0.001 0.000 0.251 163 V C 2.277 178.367 176.094 -0.008 0.000 1.063 163 V CA 2.114 64.409 62.300 -0.009 0.000 1.055 163 V CB -0.083 31.735 31.823 -0.007 0.000 0.657 163 V HN 0.395 nan 8.190 nan 0.000 0.455 164 I N -0.972 119.592 120.570 -0.009 0.000 2.233 164 I HA -0.173 3.997 4.170 0.001 0.000 0.243 164 I C 2.001 178.114 176.117 -0.008 0.000 1.093 164 I CA 1.681 62.976 61.300 -0.008 0.000 1.380 164 I CB -0.033 37.962 38.000 -0.008 0.000 1.067 164 I HN 0.252 nan 8.210 nan 0.000 0.413 165 I N 0.208 120.772 120.570 -0.010 0.000 3.001 165 I HA -0.209 3.962 4.170 0.001 0.000 0.268 165 I C 2.166 178.278 176.117 -0.008 0.000 1.267 165 I CA 1.048 62.343 61.300 -0.009 0.000 1.472 165 I CB -0.138 37.856 38.000 -0.011 0.000 1.089 165 I HN 0.267 nan 8.210 nan 0.000 0.468 166 E N -0.595 119.600 120.200 -0.008 0.000 2.112 166 E HA -0.139 4.212 4.350 0.001 0.000 0.190 166 E C 2.250 178.847 176.600 -0.005 0.000 0.979 166 E CA 0.924 57.320 56.400 -0.007 0.000 0.814 166 E CB 0.145 29.841 29.700 -0.007 0.000 0.762 166 E HN 0.356 nan 8.360 nan 0.000 0.460 167 S N 1.174 116.871 115.700 -0.005 0.000 2.355 167 S HA -0.161 4.309 4.470 0.001 0.000 0.222 167 S C 1.412 176.009 174.600 -0.004 0.000 1.031 167 S CA 1.421 59.619 58.200 -0.004 0.000 0.993 167 S CB -0.316 62.882 63.200 -0.004 0.000 0.859 167 S HN 0.458 nan 8.310 nan 0.000 0.453 168 D N 1.760 122.157 120.400 -0.004 0.000 2.311 168 D HA -0.122 4.519 4.640 0.001 0.000 0.212 168 D C 1.637 177.935 176.300 -0.004 0.000 0.972 168 D CA 0.713 54.710 54.000 -0.004 0.000 0.887 168 D CB -0.628 40.170 40.800 -0.005 0.000 0.915 168 D HN 0.377 nan 8.370 nan 0.000 0.497 169 L N 0.124 121.345 121.223 -0.004 0.000 2.007 169 L HA -0.080 4.261 4.340 0.001 0.000 0.205 169 L C 2.621 179.489 176.870 -0.003 0.000 1.073 169 L CA 1.406 56.243 54.840 -0.004 0.000 0.744 169 L CB -0.614 41.443 42.059 -0.004 0.000 0.898 169 L HN -0.037 nan 8.230 nan 0.000 0.435 170 E N 0.064 120.262 120.200 -0.003 0.000 2.130 170 E HA -0.257 4.093 4.350 0.001 0.000 0.196 170 E C 2.356 178.955 176.600 -0.002 0.000 0.998 170 E CA 1.158 57.557 56.400 -0.002 0.000 0.806 170 E CB -0.092 29.607 29.700 -0.002 0.000 0.738 170 E HN 0.358 nan 8.360 nan 0.000 0.459 171 R N 0.223 120.721 120.500 -0.002 0.000 2.070 171 R HA -0.127 4.213 4.340 0.001 0.000 0.233 171 R C 2.452 178.751 176.300 -0.002 0.000 1.137 171 R CA 1.218 57.317 56.100 -0.002 0.000 0.945 171 R CB -0.362 29.937 30.300 -0.002 0.000 0.845 171 R HN 0.124 nan 8.270 nan 0.000 0.430 172 A N 1.180 123.999 122.820 -0.002 0.000 1.883 172 A HA -0.229 4.092 4.320 0.001 0.000 0.217 172 A C 1.970 179.553 177.584 -0.002 0.000 1.186 172 A CA 1.578 53.613 52.037 -0.002 0.000 0.624 172 A CB -0.485 18.514 19.000 -0.003 0.000 0.822 172 A HN 0.362 nan 8.150 nan 0.000 0.444 173 E N -0.603 119.596 120.200 -0.002 0.000 2.051 173 E HA -0.216 4.135 4.350 0.001 0.000 0.192 173 E C 2.110 178.709 176.600 -0.002 0.000 0.991 173 E CA 1.386 57.785 56.400 -0.002 0.000 0.799 173 E CB -0.181 29.517 29.700 -0.002 0.000 0.748 173 E HN 0.728 nan 8.360 nan 0.000 0.449 174 E N 0.323 120.522 120.200 -0.001 0.000 2.058 174 E HA -0.214 4.136 4.350 0.001 0.000 0.194 174 E C 2.233 178.832 176.600 -0.001 0.000 0.997 174 E CA 0.865 57.264 56.400 -0.001 0.000 0.801 174 E CB -0.034 29.665 29.700 -0.001 0.000 0.746 174 E HN 0.110 nan 8.360 nan 0.000 0.450 175 R N 0.092 120.591 120.500 -0.001 0.000 2.083 175 R HA -0.158 4.183 4.340 0.001 0.000 0.237 175 R C 2.374 178.673 176.300 -0.001 0.000 1.137 175 R CA 1.126 57.225 56.100 -0.001 0.000 0.951 175 R CB -0.301 29.998 30.300 -0.001 0.000 0.851 175 R HN 0.123 nan 8.270 nan 0.000 0.434 176 A N 1.166 123.986 122.820 -0.001 0.000 1.873 176 A HA -0.256 4.065 4.320 0.001 0.000 0.218 176 A C 1.947 179.530 177.584 -0.001 0.000 1.193 176 A CA 1.740 53.776 52.037 -0.001 0.000 0.629 176 A CB -0.596 18.403 19.000 -0.001 0.000 0.826 176 A HN 0.386 nan 8.150 nan 0.000 0.447 177 E N -0.467 119.732 120.200 -0.001 0.000 2.070 177 E HA -0.196 4.155 4.350 0.001 0.000 0.197 177 E C 2.053 178.652 176.600 -0.001 0.000 1.004 177 E CA 1.352 57.751 56.400 -0.001 0.000 0.805 177 E CB -0.305 29.394 29.700 -0.001 0.000 0.744 177 E HN 0.632 nan 8.360 nan 0.000 0.451 178 L N 0.358 121.580 121.223 -0.001 0.000 2.046 178 L HA -0.194 4.146 4.340 0.001 0.000 0.208 178 L C 2.630 179.499 176.870 -0.001 0.000 1.077 178 L CA 0.866 55.706 54.840 -0.001 0.000 0.747 178 L CB -0.326 41.732 42.059 -0.001 0.000 0.896 178 L HN 0.078 nan 8.230 nan 0.000 0.432 179 S N -0.712 114.988 115.700 -0.001 0.000 2.383 179 S HA -0.194 4.277 4.470 0.001 0.000 0.227 179 S C 1.853 176.452 174.600 -0.001 0.000 1.026 179 S CA 1.096 59.295 58.200 -0.001 0.000 0.981 179 S CB -0.076 63.123 63.200 -0.001 0.000 0.818 179 S HN 0.375 nan 8.310 nan 0.000 0.472 180 E N 0.315 120.514 120.200 -0.001 0.000 2.058 180 E HA -0.127 4.224 4.350 0.001 0.000 0.194 180 E C 2.249 178.849 176.600 -0.001 0.000 0.997 180 E CA 0.970 57.370 56.400 -0.001 0.000 0.801 180 E CB -0.406 29.293 29.700 -0.001 0.000 0.746 180 E HN 0.545 nan 8.360 nan 0.000 0.450 181 G N 1.294 110.094 108.800 -0.001 0.000 2.459 181 G HA2 -0.319 3.642 3.960 0.001 0.000 0.217 181 G HA3 -0.319 3.642 3.960 0.001 0.000 0.217 181 G C 1.468 176.367 174.900 -0.000 0.000 1.183 181 G CA 0.917 46.017 45.100 -0.000 0.000 0.776 181 G HN 0.133 nan 8.290 nan 0.000 0.552 182 K N -0.579 119.820 120.400 -0.000 0.000 2.044 182 K HA -0.171 4.150 4.320 0.001 0.000 0.210 182 K C 2.610 179.209 176.600 -0.000 0.000 1.049 182 K CA 1.347 57.634 56.287 -0.000 0.000 0.927 182 K CB -0.614 31.886 32.500 -0.000 0.000 0.713 182 K HN 0.358 nan 8.250 nan 0.000 0.443 183 C N 0.405 119.705 119.300 -0.000 0.000 2.393 183 C HA -0.215 4.245 4.460 0.001 0.000 0.276 183 C C 2.842 177.832 174.990 -0.000 0.000 1.215 183 C CA 1.417 60.434 59.018 -0.000 0.000 1.743 183 C CB -0.992 26.748 27.740 -0.001 0.000 2.044 183 C HN 0.598 nan 8.230 nan 0.000 0.464 184 A N -0.351 122.469 122.820 -0.000 0.000 1.865 184 A HA -0.246 4.075 4.320 0.001 0.000 0.217 184 A C 2.045 179.629 177.584 -0.000 0.000 1.191 184 A CA 2.105 54.142 52.037 -0.000 0.000 0.623 184 A CB -0.909 18.091 19.000 -0.000 0.000 0.826 184 A HN 0.788 nan 8.150 nan 0.000 0.444 185 E N -0.472 119.727 120.200 -0.000 0.000 2.049 185 E HA -0.214 4.136 4.350 0.001 0.000 0.198 185 E C 2.029 178.629 176.600 -0.000 0.000 1.007 185 E CA 1.491 57.891 56.400 -0.000 0.000 0.809 185 E CB -0.314 29.386 29.700 -0.000 0.000 0.749 185 E HN 0.641 nan 8.360 nan 0.000 0.450 186 L N 0.574 121.797 121.223 -0.000 0.000 1.994 186 L HA -0.216 4.125 4.340 0.001 0.000 0.208 186 L C 2.590 179.460 176.870 0.000 0.000 1.071 186 L CA 1.378 56.218 54.840 0.000 0.000 0.745 186 L CB -0.419 41.640 42.059 0.000 0.000 0.892 186 L HN 0.141 nan 8.230 nan 0.000 0.431 187 E N -0.062 120.138 120.200 -0.000 0.000 2.147 187 E HA -0.300 4.051 4.350 0.001 0.000 0.199 187 E C 2.119 178.719 176.600 -0.000 0.000 1.005 187 E CA 1.579 57.979 56.400 -0.000 0.000 0.810 187 E CB 0.058 29.758 29.700 -0.000 0.000 0.736 187 E HN 0.427 nan 8.360 nan 0.000 0.460 188 E N 0.147 120.347 120.200 -0.000 0.000 2.028 188 E HA -0.204 4.147 4.350 0.001 0.000 0.191 188 E C 1.946 178.546 176.600 -0.000 0.000 0.988 188 E CA 0.930 57.330 56.400 -0.000 0.000 0.799 188 E CB 0.005 29.705 29.700 -0.000 0.000 0.755 188 E HN 0.253 nan 8.360 nan 0.000 0.447 189 E N 0.012 120.212 120.200 0.000 0.000 2.273 189 E HA -0.218 4.133 4.350 0.001 0.000 0.198 189 E C 1.940 178.540 176.600 0.000 0.000 1.002 189 E CA 0.728 57.128 56.400 0.000 0.000 0.828 189 E CB 0.034 29.735 29.700 0.000 0.000 0.747 189 E HN 0.287 nan 8.360 nan 0.000 0.491 190 L N -0.241 120.982 121.223 0.000 0.000 2.145 190 L HA -0.037 4.303 4.340 0.001 0.000 0.201 190 L C 2.292 179.162 176.870 0.000 0.000 1.075 190 L CA 0.575 55.415 54.840 0.000 0.000 0.773 190 L CB -0.337 41.722 42.059 0.000 0.000 0.936 190 L HN -0.118 nan 8.230 nan 0.000 0.451 191 K N 0.444 120.844 120.400 -0.000 0.000 2.113 191 K HA -0.190 4.131 4.320 0.001 0.000 0.208 191 K C 2.193 178.792 176.600 -0.001 0.000 1.047 191 K CA 2.195 58.482 56.287 -0.001 0.000 0.928 191 K CB -0.423 32.076 32.500 -0.001 0.000 0.716 191 K HN 0.531 nan 8.250 nan 0.000 0.446 192 T N -0.788 113.766 114.554 -0.000 0.000 2.737 192 T HA -0.105 4.246 4.350 0.001 0.000 0.265 192 T C 2.050 176.750 174.700 -0.000 0.000 1.038 192 T CA 1.124 63.223 62.100 -0.000 0.000 1.144 192 T CB -0.696 68.172 68.868 -0.000 0.000 0.866 192 T HN -0.005 nan 8.240 nan 0.000 0.434 193 V N 2.797 122.711 119.914 0.001 0.000 2.358 193 V HA -0.159 3.962 4.120 0.001 0.000 0.246 193 V C 3.077 179.172 176.094 0.001 0.000 1.047 193 V CA 2.537 64.838 62.300 0.001 0.000 1.035 193 V CB -1.037 30.787 31.823 0.002 0.000 0.658 193 V HN 0.880 nan 8.190 nan 0.000 0.452 194 T N -1.720 112.834 114.554 0.001 0.000 2.833 194 T HA -0.211 4.139 4.350 0.001 0.000 0.269 194 T C 1.792 176.492 174.700 -0.000 0.000 1.054 194 T CA 1.754 63.855 62.100 0.001 0.000 1.135 194 T CB -0.584 68.284 68.868 0.000 0.000 0.869 194 T HN 0.414 nan 8.240 nan 0.000 0.466 195 N N 1.782 120.482 118.700 -0.001 0.000 2.171 195 N HA -0.014 4.727 4.740 0.001 0.000 0.184 195 N C 1.861 177.370 175.510 -0.002 0.000 1.021 195 N CA 0.718 53.767 53.050 -0.002 0.000 0.854 195 N CB -0.789 37.696 38.487 -0.002 0.000 0.994 195 N HN 0.274 nan 8.380 nan 0.000 0.426 196 N N 0.627 119.327 118.700 -0.001 0.000 2.258 196 N HA -0.089 4.652 4.740 0.001 0.000 0.187 196 N C 1.541 177.051 175.510 -0.000 0.000 1.012 196 N CA 0.538 53.587 53.050 -0.001 0.000 0.870 196 N CB -0.140 38.347 38.487 0.001 0.000 0.977 196 N HN 0.330 nan 8.380 nan 0.000 0.434 197 L N 0.327 121.550 121.223 0.001 0.000 2.023 197 L HA -0.077 4.264 4.340 0.001 0.000 0.205 197 L C 2.186 179.057 176.870 0.001 0.000 1.073 197 L CA 0.935 55.776 54.840 0.002 0.000 0.745 197 L CB -0.419 41.641 42.059 0.002 0.000 0.900 197 L HN 0.058 nan 8.230 nan 0.000 0.435 198 K N -0.005 120.394 120.400 -0.001 0.000 2.127 198 K HA -0.179 4.142 4.320 0.001 0.000 0.208 198 K C 2.326 178.923 176.600 -0.004 0.000 1.047 198 K CA 1.701 57.987 56.287 -0.002 0.000 0.927 198 K CB -0.200 32.298 32.500 -0.003 0.000 0.716 198 K HN 0.170 nan 8.250 nan 0.000 0.450 199 S N 1.312 117.009 115.700 -0.006 0.000 2.343 199 S HA -0.094 4.377 4.470 0.001 0.000 0.219 199 S C 1.970 176.565 174.600 -0.008 0.000 1.033 199 S CA 1.109 59.303 58.200 -0.009 0.000 1.014 199 S CB -0.226 62.968 63.200 -0.010 0.000 0.915 199 S HN 0.182 nan 8.310 nan 0.000 0.435 200 L N 1.141 122.364 121.223 -0.001 0.000 2.046 200 L HA -0.148 4.192 4.340 0.001 0.000 0.208 200 L C 2.660 179.537 176.870 0.011 0.000 1.077 200 L CA 1.400 56.244 54.840 0.006 0.000 0.747 200 L CB -0.471 41.595 42.059 0.011 0.000 0.896 200 L HN 0.373 nan 8.230 nan 0.000 0.432 201 E N 0.051 120.256 120.200 0.009 0.000 2.051 201 E HA -0.260 4.091 4.350 0.001 0.000 0.192 201 E C 2.251 178.857 176.600 0.009 0.000 0.991 201 E CA 1.250 57.657 56.400 0.011 0.000 0.799 201 E CB -0.051 29.654 29.700 0.008 0.000 0.748 201 E HN 0.466 nan 8.360 nan 0.000 0.449 202 A N 0.691 123.511 122.820 0.000 0.000 1.908 202 A HA -0.280 4.041 4.320 0.001 0.000 0.218 202 A C 2.094 179.669 177.584 -0.014 0.000 1.181 202 A CA 1.744 53.777 52.037 -0.007 0.000 0.627 202 A CB -0.626 18.366 19.000 -0.014 0.000 0.818 202 A HN 0.324 nan 8.150 nan 0.000 0.445 203 Q N -0.912 118.875 119.800 -0.022 0.000 2.061 203 Q HA -0.162 4.178 4.340 0.001 0.000 0.204 203 Q C 2.448 178.451 176.000 0.006 0.000 0.984 203 Q CA 1.482 57.257 55.803 -0.047 0.000 0.846 203 Q CB -0.370 28.339 28.738 -0.049 0.000 0.902 203 Q HN 0.693 nan 8.270 nan 0.000 0.421 204 A N 1.053 123.902 122.820 0.048 0.000 1.865 204 A HA -0.273 4.047 4.320 0.001 0.000 0.217 204 A C 1.819 179.455 177.584 0.087 0.000 1.191 204 A CA 1.818 53.909 52.037 0.089 0.000 0.623 204 A CB -0.627 18.409 19.000 0.059 0.000 0.826 204 A HN 0.405 nan 8.150 nan 0.000 0.444 205 E N -0.572 119.658 120.200 0.050 0.000 2.058 205 E HA -0.211 4.140 4.350 0.001 0.000 0.194 205 E C 2.171 178.801 176.600 0.051 0.000 0.997 205 E CA 1.303 57.728 56.400 0.043 0.000 0.801 205 E CB -0.162 29.551 29.700 0.022 0.000 0.746 205 E HN 0.543 nan 8.360 nan 0.000 0.450 206 K N -0.037 120.381 120.400 0.031 0.000 2.044 206 K HA -0.202 4.118 4.320 0.001 0.000 0.210 206 K C 2.193 178.850 176.600 0.096 0.000 1.049 206 K CA 1.367 57.664 56.287 0.017 0.000 0.927 206 K CB -0.193 32.273 32.500 -0.056 0.000 0.713 206 K HN 0.127 nan 8.250 nan 0.000 0.443 207 Y N 1.396 121.697 120.300 0.003 0.000 2.114 207 Y HA -0.182 4.368 4.550 0.001 0.000 0.284 207 Y C 2.676 178.583 175.900 0.012 0.000 1.143 207 Y CA 0.929 59.035 58.100 0.009 0.000 1.135 207 Y CB -0.770 37.697 38.460 0.013 0.000 0.980 207 Y HN 0.059 nan 8.280 nan 0.000 0.499 208 S N -0.079 115.718 115.700 0.163 0.000 2.380 208 S HA -0.319 4.152 4.470 0.001 0.000 0.229 208 S C 1.940 176.579 174.600 0.065 0.000 1.043 208 S CA 1.791 60.039 58.200 0.080 0.000 1.038 208 S CB -0.439 62.795 63.200 0.057 0.000 0.872 208 S HN 0.554 nan 8.310 nan 0.000 0.456 209 Q N 0.281 120.120 119.800 0.065 0.000 2.167 209 Q HA -0.037 4.304 4.340 0.001 0.000 0.202 209 Q C 2.282 178.306 176.000 0.040 0.000 0.970 209 Q CA 0.947 56.776 55.803 0.042 0.000 0.855 209 Q CB -0.084 28.670 28.738 0.028 0.000 0.911 209 Q HN 0.453 nan 8.270 nan 0.000 0.438 210 K N 0.759 121.205 120.400 0.076 0.000 2.057 210 K HA -0.192 4.128 4.320 0.001 0.000 0.206 210 K C 1.866 178.506 176.600 0.067 0.000 1.050 210 K CA 1.132 57.456 56.287 0.062 0.000 0.935 210 K CB 0.105 32.704 32.500 0.165 0.000 0.715 210 K HN 0.137 nan 8.250 nan 0.000 0.439 211 E N 0.989 121.237 120.200 0.079 0.000 2.023 211 E HA -0.251 4.100 4.350 0.001 0.000 0.196 211 E C 1.590 178.232 176.600 0.070 0.000 1.003 211 E CA 2.113 58.552 56.400 0.065 0.000 0.809 211 E CB -0.088 29.622 29.700 0.017 0.000 0.755 211 E HN 0.442 nan 8.360 nan 0.000 0.449 212 D N 0.380 120.808 120.400 0.047 0.000 2.133 212 D HA -0.237 4.404 4.640 0.001 0.000 0.195 212 D C 1.747 178.074 176.300 0.045 0.000 0.997 212 D CA 1.420 55.444 54.000 0.039 0.000 0.840 212 D CB -0.369 40.447 40.800 0.026 0.000 0.947 212 D HN 0.112 nan 8.370 nan 0.000 0.452 213 K N -1.016 119.402 120.400 0.029 0.000 2.009 213 K HA -0.184 4.136 4.320 0.001 0.000 0.210 213 K C 2.227 178.869 176.600 0.071 0.000 1.049 213 K CA 1.371 57.663 56.287 0.007 0.000 0.929 213 K CB -0.407 32.051 32.500 -0.069 0.000 0.714 213 K HN 0.162 nan 8.250 nan 0.000 0.440 214 Y N 1.472 121.776 120.300 0.007 0.000 2.293 214 Y HA -0.153 4.398 4.550 0.001 0.000 0.291 214 Y C 2.292 178.190 175.900 -0.004 0.000 1.137 214 Y CA 0.921 59.022 58.100 0.002 0.000 1.202 214 Y CB -0.353 38.107 38.460 -0.001 0.000 0.990 214 Y HN 0.244 nan 8.280 nan 0.000 0.537 215 E N 0.021 120.314 120.200 0.155 0.000 2.077 215 E HA -0.212 4.139 4.350 0.001 0.000 0.193 215 E C 1.963 178.599 176.600 0.061 0.000 0.989 215 E CA 1.407 57.851 56.400 0.072 0.000 0.800 215 E CB 0.003 29.732 29.700 0.048 0.000 0.746 215 E HN 0.522 nan 8.360 nan 0.000 0.452 216 E N 0.241 120.479 120.200 0.064 0.000 2.051 216 E HA -0.204 4.147 4.350 0.001 0.000 0.192 216 E C 2.117 178.752 176.600 0.060 0.000 0.991 216 E CA 1.122 57.551 56.400 0.049 0.000 0.799 216 E CB -0.014 29.709 29.700 0.037 0.000 0.748 216 E HN 0.322 nan 8.360 nan 0.000 0.449 217 E N 0.665 120.923 120.200 0.097 0.000 2.118 217 E HA -0.191 4.159 4.350 0.001 0.000 0.195 217 E C 2.198 178.847 176.600 0.081 0.000 0.992 217 E CA 0.678 57.144 56.400 0.109 0.000 0.804 217 E CB -0.108 29.711 29.700 0.197 0.000 0.741 217 E HN 0.277 nan 8.360 nan 0.000 0.458 218 I N 1.061 121.669 120.570 0.064 0.000 2.226 218 I HA -0.311 3.860 4.170 0.001 0.000 0.245 218 I C 2.227 178.350 176.117 0.009 0.000 1.100 218 I CA 1.326 62.632 61.300 0.009 0.000 1.374 218 I CB 0.030 38.015 38.000 -0.026 0.000 1.057 218 I HN 0.028 nan 8.210 nan 0.000 0.413 219 K N 0.044 120.453 120.400 0.016 0.000 2.020 219 K HA -0.223 4.097 4.320 0.001 0.000 0.212 219 K C 2.048 178.655 176.600 0.012 0.000 1.050 219 K CA 1.990 58.284 56.287 0.011 0.000 0.929 219 K CB -0.384 32.124 32.500 0.014 0.000 0.714 219 K HN 0.260 nan 8.250 nan 0.000 0.443 220 V N 1.562 121.487 119.914 0.019 0.000 2.407 220 V HA -0.216 3.904 4.120 0.001 0.000 0.248 220 V C 2.084 178.187 176.094 0.015 0.000 1.055 220 V CA 1.487 63.798 62.300 0.018 0.000 1.049 220 V CB -0.179 31.659 31.823 0.024 0.000 0.662 220 V HN 0.288 nan 8.190 nan 0.000 0.455 221 L N -1.196 120.037 121.223 0.017 0.000 2.156 221 L HA -0.090 4.251 4.340 0.001 0.000 0.208 221 L C 2.604 179.475 176.870 0.002 0.000 1.095 221 L CA 1.406 56.253 54.840 0.011 0.000 0.770 221 L CB -0.494 41.571 42.059 0.011 0.000 0.914 221 L HN 0.236 nan 8.230 nan 0.000 0.439 222 S N 0.036 115.735 115.700 -0.002 0.000 2.383 222 S HA -0.170 4.301 4.470 0.001 0.000 0.227 222 S C 1.517 176.114 174.600 -0.005 0.000 1.026 222 S CA 1.556 59.752 58.200 -0.006 0.000 0.981 222 S CB -0.222 62.973 63.200 -0.009 0.000 0.818 222 S HN 0.670 nan 8.310 nan 0.000 0.472 223 D N 1.097 121.496 120.400 -0.001 0.000 2.097 223 D HA -0.102 4.538 4.640 0.001 0.000 0.197 223 D C 1.753 178.052 176.300 -0.001 0.000 0.984 223 D CA 1.091 55.090 54.000 -0.002 0.000 0.826 223 D CB -0.502 40.299 40.800 0.001 0.000 0.973 223 D HN 0.195 nan 8.370 nan 0.000 0.460 224 K N -0.150 120.252 120.400 0.003 0.000 2.113 224 K HA -0.123 4.197 4.320 0.001 0.000 0.208 224 K C 2.222 178.823 176.600 0.002 0.000 1.047 224 K CA 0.848 57.138 56.287 0.004 0.000 0.928 224 K CB -0.300 32.204 32.500 0.007 0.000 0.716 224 K HN 0.252 nan 8.250 nan 0.000 0.446 225 L N 0.964 122.186 121.223 -0.001 0.000 1.961 225 L HA -0.264 4.077 4.340 0.001 0.000 0.210 225 L C 2.360 179.224 176.870 -0.009 0.000 1.072 225 L CA 1.603 56.440 54.840 -0.005 0.000 0.749 225 L CB -0.318 41.737 42.059 -0.008 0.000 0.889 225 L HN 0.188 nan 8.230 nan 0.000 0.432 226 K N -0.334 120.059 120.400 -0.013 0.000 2.089 226 K HA -0.268 4.053 4.320 0.001 0.000 0.210 226 K C 1.896 178.484 176.600 -0.020 0.000 1.048 226 K CA 1.973 58.248 56.287 -0.020 0.000 0.926 226 K CB -0.183 32.304 32.500 -0.021 0.000 0.714 226 K HN 0.435 nan 8.250 nan 0.000 0.448 227 E N 0.166 120.360 120.200 -0.011 0.000 2.031 227 E HA -0.202 4.149 4.350 0.001 0.000 0.193 227 E C 2.141 178.742 176.600 0.002 0.000 0.994 227 E CA 1.106 57.503 56.400 -0.004 0.000 0.800 227 E CB -0.161 29.541 29.700 0.003 0.000 0.752 227 E HN 0.348 nan 8.360 nan 0.000 0.447 228 A N 1.434 124.256 122.820 0.004 0.000 1.883 228 A HA -0.281 4.039 4.320 0.001 0.000 0.217 228 A C 2.014 179.601 177.584 0.006 0.000 1.186 228 A CA 1.772 53.814 52.037 0.008 0.000 0.624 228 A CB -0.558 18.446 19.000 0.006 0.000 0.822 228 A HN 0.201 nan 8.150 nan 0.000 0.444 229 E N -0.848 119.350 120.200 -0.004 0.000 2.031 229 E HA -0.172 4.179 4.350 0.001 0.000 0.193 229 E C 2.341 178.929 176.600 -0.020 0.000 0.994 229 E CA 1.956 58.350 56.400 -0.010 0.000 0.800 229 E CB -0.261 29.428 29.700 -0.017 0.000 0.752 229 E HN 0.841 nan 8.360 nan 0.000 0.447 230 T N -0.546 113.985 114.554 -0.039 0.000 2.699 230 T HA -0.202 4.149 4.350 0.001 0.000 0.268 230 T C 1.907 176.576 174.700 -0.051 0.000 1.036 230 T CA 1.260 63.311 62.100 -0.082 0.000 1.147 230 T CB -0.310 68.493 68.868 -0.108 0.000 0.862 230 T HN 0.060 nan 8.240 nan 0.000 0.446 231 R N 1.085 121.595 120.500 0.016 0.000 2.090 231 R HA 0.239 4.579 4.340 0.001 0.000 0.228 231 R C 3.033 179.391 176.300 0.096 0.000 1.110 231 R CA 1.069 57.224 56.100 0.093 0.000 0.973 231 R CB -0.696 29.651 30.300 0.078 0.000 0.869 231 R HN 0.516 nan 8.270 nan 0.000 0.440 232 A N 1.256 124.107 122.820 0.052 0.000 1.892 232 A HA -0.261 4.060 4.320 0.001 0.000 0.218 232 A C 1.921 179.541 177.584 0.061 0.000 1.188 232 A CA 1.698 53.763 52.037 0.047 0.000 0.631 232 A CB -0.499 18.516 19.000 0.024 0.000 0.822 232 A HN 0.350 nan 8.150 nan 0.000 0.447 233 E N -1.242 118.984 120.200 0.044 0.000 2.058 233 E HA -0.176 4.175 4.350 0.001 0.000 0.194 233 E C 1.886 178.577 176.600 0.151 0.000 0.997 233 E CA 1.225 57.654 56.400 0.049 0.000 0.801 233 E CB -0.299 29.389 29.700 -0.020 0.000 0.746 233 E HN 0.760 nan 8.360 nan 0.000 0.450 234 F N 0.496 120.445 119.950 -0.001 0.000 2.134 234 F HA -0.245 4.282 4.527 0.001 0.000 0.299 234 F C 2.515 178.314 175.800 -0.001 0.000 1.097 234 F CA 0.411 58.411 58.000 -0.001 0.000 1.264 234 F CB -0.025 38.975 39.000 -0.001 0.000 1.001 234 F HN 0.101 nan 8.300 nan 0.000 0.479 235 A N -0.017 122.909 122.820 0.176 0.000 1.908 235 A HA -0.249 4.071 4.320 0.001 0.000 0.218 235 A C 1.918 179.536 177.584 0.056 0.000 1.181 235 A CA 1.924 54.004 52.037 0.073 0.000 0.627 235 A CB -0.844 18.190 19.000 0.058 0.000 0.818 235 A HN 0.428 nan 8.150 nan 0.000 0.445 236 E N -0.905 119.336 120.200 0.068 0.000 2.051 236 E HA -0.197 4.154 4.350 0.001 0.000 0.192 236 E C 2.388 179.021 176.600 0.055 0.000 0.991 236 E CA 1.043 57.474 56.400 0.051 0.000 0.799 236 E CB -0.139 29.588 29.700 0.046 0.000 0.748 236 E HN 0.517 nan 8.360 nan 0.000 0.449 237 R N 0.120 120.674 120.500 0.090 0.000 2.083 237 R HA -0.128 4.213 4.340 0.001 0.000 0.237 237 R C 2.557 178.879 176.300 0.037 0.000 1.137 237 R CA 1.529 57.680 56.100 0.086 0.000 0.951 237 R CB -0.170 30.233 30.300 0.171 0.000 0.851 237 R HN 0.027 nan 8.270 nan 0.000 0.434 238 S N -0.151 115.554 115.700 0.008 0.000 2.368 238 S HA -0.134 4.337 4.470 0.001 0.000 0.225 238 S C 1.847 176.436 174.600 -0.017 0.000 1.030 238 S CA 1.253 59.431 58.200 -0.036 0.000 0.999 238 S CB -0.229 62.927 63.200 -0.074 0.000 0.844 238 S HN 0.256 nan 8.310 nan 0.000 0.459 239 V N 2.237 122.150 119.914 -0.002 0.000 2.287 239 V HA -0.207 3.914 4.120 0.001 0.000 0.248 239 V C 2.557 178.651 176.094 0.000 0.000 1.053 239 V CA 2.601 64.900 62.300 -0.001 0.000 1.027 239 V CB -1.267 30.559 31.823 0.005 0.000 0.646 239 V HN 0.811 nan 8.190 nan 0.000 0.447 240 T N -2.308 112.250 114.554 0.007 0.000 2.788 240 T HA -0.260 4.091 4.350 0.001 0.000 0.268 240 T C 1.965 176.667 174.700 0.002 0.000 1.044 240 T CA 1.763 63.867 62.100 0.007 0.000 1.139 240 T CB -0.461 68.416 68.868 0.014 0.000 0.867 240 T HN 0.484 nan 8.240 nan 0.000 0.454 241 K N 0.774 121.174 120.400 -0.000 0.000 2.009 241 K HA 0.017 4.338 4.320 0.001 0.000 0.210 241 K C 2.346 178.939 176.600 -0.012 0.000 1.049 241 K CA 1.462 57.745 56.287 -0.007 0.000 0.929 241 K CB -0.432 32.059 32.500 -0.015 0.000 0.714 241 K HN 0.357 nan 8.250 nan 0.000 0.440 242 L N 0.488 121.702 121.223 -0.016 0.000 2.093 242 L HA -0.165 4.176 4.340 0.001 0.000 0.208 242 L C 2.433 179.295 176.870 -0.014 0.000 1.085 242 L CA 1.154 55.984 54.840 -0.017 0.000 0.755 242 L CB -0.291 41.756 42.059 -0.020 0.000 0.904 242 L HN 0.280 nan 8.230 nan 0.000 0.435 243 E N 0.334 120.528 120.200 -0.010 0.000 2.077 243 E HA -0.267 4.084 4.350 0.001 0.000 0.193 243 E C 2.224 178.819 176.600 -0.009 0.000 0.989 243 E CA 1.181 57.575 56.400 -0.009 0.000 0.800 243 E CB 0.120 29.817 29.700 -0.005 0.000 0.746 243 E HN 0.265 nan 8.360 nan 0.000 0.452 244 K N -0.088 120.308 120.400 -0.007 0.000 2.032 244 K HA -0.125 4.196 4.320 0.001 0.000 0.209 244 K C 2.199 178.794 176.600 -0.009 0.000 1.048 244 K CA 1.631 57.915 56.287 -0.006 0.000 0.927 244 K CB -0.008 32.490 32.500 -0.003 0.000 0.712 244 K HN -0.005 nan 8.250 nan 0.000 0.441 245 S N 0.995 116.689 115.700 -0.011 0.000 2.402 245 S HA -0.109 4.361 4.470 0.001 0.000 0.229 245 S C 1.779 176.369 174.600 -0.016 0.000 1.021 245 S CA 0.955 59.147 58.200 -0.013 0.000 0.974 245 S CB -0.151 63.041 63.200 -0.014 0.000 0.800 245 S HN 0.345 nan 8.310 nan 0.000 0.484 246 I N 2.334 122.893 120.570 -0.018 0.000 2.252 246 I HA -0.242 3.929 4.170 0.001 0.000 0.245 246 I C 2.106 178.206 176.117 -0.027 0.000 1.102 246 I CA 1.905 63.191 61.300 -0.024 0.000 1.385 246 I CB -0.277 37.709 38.000 -0.024 0.000 1.064 246 I HN 0.295 nan 8.210 nan 0.000 0.414 247 D N 0.692 121.079 120.400 -0.021 0.000 2.117 247 D HA -0.300 4.340 4.640 0.001 0.000 0.197 247 D C 1.729 178.018 176.300 -0.019 0.000 0.987 247 D CA 1.704 55.692 54.000 -0.021 0.000 0.829 247 D CB -0.694 40.099 40.800 -0.012 0.000 0.961 247 D HN 0.566 nan 8.370 nan 0.000 0.460 248 D N 0.988 121.379 120.400 -0.014 0.000 2.097 248 D HA -0.207 4.434 4.640 0.001 0.000 0.195 248 D C 2.181 178.471 176.300 -0.016 0.000 0.989 248 D CA 1.017 55.010 54.000 -0.011 0.000 0.827 248 D CB -0.846 39.949 40.800 -0.007 0.000 0.966 248 D HN 0.379 nan 8.370 nan 0.000 0.456 249 L N -0.019 121.191 121.223 -0.021 0.000 2.046 249 L HA -0.107 4.234 4.340 0.001 0.000 0.208 249 L C 2.838 179.681 176.870 -0.045 0.000 1.077 249 L CA 1.617 56.441 54.840 -0.026 0.000 0.747 249 L CB -0.589 41.455 42.059 -0.025 0.000 0.896 249 L HN 0.090 nan 8.230 nan 0.000 0.432 250 E N -0.129 120.033 120.200 -0.063 0.000 2.153 250 E HA -0.258 4.092 4.350 0.001 0.000 0.194 250 E C 1.630 178.165 176.600 -0.109 0.000 0.988 250 E CA 1.279 57.610 56.400 -0.114 0.000 0.811 250 E CB 0.149 29.782 29.700 -0.113 0.000 0.746 250 E HN 0.367 nan 8.360 nan 0.000 0.466 251 D N 0.212 120.585 120.400 -0.046 0.000 2.137 251 D HA -0.107 4.534 4.640 0.001 0.000 0.202 251 D C 1.579 177.886 176.300 0.012 0.000 0.970 251 D CA 0.665 54.663 54.000 -0.003 0.000 0.837 251 D CB -0.023 40.781 40.800 0.007 0.000 0.981 251 D HN 0.166 nan 8.370 nan 0.000 0.475 252 E N -0.087 120.113 120.200 -0.001 0.000 2.219 252 E HA -0.175 4.176 4.350 0.001 0.000 0.198 252 E C 2.144 178.751 176.600 0.011 0.000 0.998 252 E CA 0.410 56.812 56.400 0.004 0.000 0.818 252 E CB 0.032 29.732 29.700 -0.000 0.000 0.741 252 E HN 0.312 nan 8.360 nan 0.000 0.477 253 L N -0.448 120.773 121.223 -0.004 0.000 1.988 253 L HA -0.205 4.136 4.340 0.001 0.000 0.207 253 L C 2.340 179.268 176.870 0.096 0.000 1.071 253 L CA 1.170 56.011 54.840 0.001 0.000 0.744 253 L CB -0.574 41.429 42.059 -0.092 0.000 0.893 253 L HN 0.249 nan 8.230 nan 0.000 0.433 254 Y N 0.278 120.571 120.300 -0.012 0.000 2.333 254 Y HA -0.181 4.370 4.550 0.001 0.000 0.290 254 Y C 2.556 178.437 175.900 -0.032 0.000 1.144 254 Y CA 0.468 58.557 58.100 -0.018 0.000 1.228 254 Y CB -0.989 37.463 38.460 -0.014 0.000 0.985 254 Y HN 0.154 nan 8.280 nan 0.000 0.542 255 A N -0.384 122.509 122.820 0.123 0.000 1.858 255 A HA -0.279 4.042 4.320 0.001 0.000 0.216 255 A C 2.255 179.832 177.584 -0.011 0.000 1.190 255 A CA 1.932 53.989 52.037 0.033 0.000 0.617 255 A CB -0.822 18.187 19.000 0.015 0.000 0.827 255 A HN 0.462 nan 8.150 nan 0.000 0.443 256 Q N -0.681 119.113 119.800 -0.010 0.000 1.993 256 Q HA -0.216 4.125 4.340 0.001 0.000 0.202 256 Q C 2.204 178.157 176.000 -0.079 0.000 0.984 256 Q CA 2.097 57.858 55.803 -0.069 0.000 0.837 256 Q CB -0.187 28.541 28.738 -0.016 0.000 0.902 256 Q HN 0.642 nan 8.270 nan 0.000 0.423 257 K N -0.063 120.357 120.400 0.034 0.000 2.127 257 K HA -0.206 4.115 4.320 0.001 0.000 0.208 257 K C 1.860 178.459 176.600 -0.003 0.000 1.047 257 K CA 1.357 57.684 56.287 0.066 0.000 0.927 257 K CB -0.072 32.549 32.500 0.201 0.000 0.716 257 K HN 0.230 nan 8.250 nan 0.000 0.450 258 L N -0.013 121.194 121.223 -0.027 0.000 2.127 258 L HA -0.067 4.274 4.340 0.001 0.000 0.203 258 L C 2.503 179.310 176.870 -0.105 0.000 1.080 258 L CA 0.824 55.622 54.840 -0.070 0.000 0.768 258 L CB -0.370 41.645 42.059 -0.074 0.000 0.924 258 L HN 0.165 nan 8.230 nan 0.000 0.444 259 K N -0.393 119.925 120.400 -0.136 0.000 2.218 259 K HA -0.245 4.076 4.320 0.001 0.000 0.205 259 K C 2.056 178.498 176.600 -0.264 0.000 1.046 259 K CA 1.667 57.843 56.287 -0.185 0.000 0.933 259 K CB -0.043 32.326 32.500 -0.218 0.000 0.728 259 K HN 0.127 nan 8.250 nan 0.000 0.454 260 Y N 0.790 121.096 120.300 0.011 0.000 2.138 260 Y HA -0.049 4.502 4.550 0.001 0.000 0.286 260 Y C 2.082 177.981 175.900 -0.002 0.000 1.115 260 Y CA 1.024 59.128 58.100 0.007 0.000 1.105 260 Y CB -0.386 38.080 38.460 0.011 0.000 1.004 260 Y HN -0.077 nan 8.280 nan 0.000 0.494 261 K N 0.031 120.397 120.400 -0.058 0.000 2.184 261 K HA -0.335 3.985 4.320 0.001 0.000 0.210 261 K C 2.157 178.737 176.600 -0.032 0.000 1.048 261 K CA 1.447 57.717 56.287 -0.028 0.000 0.931 261 K CB -0.476 32.004 32.500 -0.034 0.000 0.718 261 K HN 0.332 nan 8.250 nan 0.000 0.465 262 A N 1.413 124.203 122.820 -0.050 0.000 1.834 262 A HA -0.216 4.105 4.320 0.001 0.000 0.216 262 A C 2.163 179.731 177.584 -0.027 0.000 1.203 262 A CA 1.690 53.702 52.037 -0.042 0.000 0.621 262 A CB -0.729 18.238 19.000 -0.055 0.000 0.841 262 A HN 0.289 nan 8.150 nan 0.000 0.446 263 I N -0.620 119.929 120.570 -0.035 0.000 2.286 263 I HA -0.206 3.965 4.170 0.001 0.000 0.248 263 I C 2.641 178.795 176.117 0.061 0.000 1.115 263 I CA 1.425 62.734 61.300 0.015 0.000 1.392 263 I CB -0.000 38.007 38.000 0.011 0.000 1.065 263 I HN 0.288 nan 8.210 nan 0.000 0.418 264 S N -0.049 115.696 115.700 0.076 0.000 2.382 264 S HA -0.199 4.272 4.470 0.001 0.000 0.228 264 S C 1.828 176.442 174.600 0.023 0.000 1.027 264 S CA 1.291 59.538 58.200 0.078 0.000 0.991 264 S CB -0.175 63.079 63.200 0.090 0.000 0.823 264 S HN 0.477 nan 8.310 nan 0.000 0.469 265 E N 0.536 120.731 120.200 -0.009 0.000 2.112 265 E HA -0.082 4.269 4.350 0.001 0.000 0.190 265 E C 2.046 178.611 176.600 -0.058 0.000 0.979 265 E CA 0.636 56.998 56.400 -0.063 0.000 0.814 265 E CB -0.053 29.601 29.700 -0.077 0.000 0.762 265 E HN 0.515 nan 8.360 nan 0.000 0.460 266 E N 0.698 120.900 120.200 0.003 0.000 2.160 266 E HA -0.192 4.159 4.350 0.001 0.000 0.195 266 E C 2.116 178.761 176.600 0.075 0.000 0.991 266 E CA 0.531 56.964 56.400 0.054 0.000 0.810 266 E CB 0.048 29.776 29.700 0.046 0.000 0.742 266 E HN 0.247 nan 8.360 nan 0.000 0.466 267 L N 1.016 122.270 121.223 0.052 0.000 1.988 267 L HA -0.228 4.113 4.340 0.001 0.000 0.207 267 L C 2.207 179.110 176.870 0.055 0.000 1.071 267 L CA 1.959 56.833 54.840 0.057 0.000 0.744 267 L CB -0.593 41.499 42.059 0.054 0.000 0.893 267 L HN 0.213 nan 8.230 nan 0.000 0.433 268 D N -2.092 118.320 120.400 0.020 0.000 2.172 268 D HA -0.294 4.346 4.640 0.001 0.000 0.196 268 D C 1.895 178.262 176.300 0.112 0.000 0.999 268 D CA 1.560 55.574 54.000 0.024 0.000 0.856 268 D CB -0.324 40.453 40.800 -0.038 0.000 0.934 268 D HN 0.328 nan 8.370 nan 0.000 0.453 269 H N 0.652 119.730 119.070 0.013 0.000 2.270 269 H HA 0.200 4.756 4.556 0.001 0.000 0.299 269 H C 2.151 177.485 175.328 0.010 0.000 1.077 269 H CA 1.452 57.506 56.048 0.010 0.000 1.294 269 H CB -0.876 28.891 29.762 0.009 0.000 1.371 269 H HN 0.330 nan 8.280 nan 0.000 0.491 270 A N 0.066 122.976 122.820 0.150 0.000 2.255 270 A HA 0.052 4.372 4.320 0.001 0.000 0.206 270 A C 2.200 179.819 177.584 0.058 0.000 1.193 270 A CA 0.431 52.513 52.037 0.075 0.000 0.794 270 A CB -0.580 18.459 19.000 0.064 0.000 0.794 270 A HN 0.341 nan 8.150 nan 0.000 0.481 271 L N -1.935 119.326 121.223 0.064 0.000 2.500 271 L HA 0.063 4.404 4.340 0.001 0.000 0.219 271 L C 2.099 178.995 176.870 0.042 0.000 1.057 271 L CA 0.182 55.049 54.840 0.045 0.000 0.854 271 L CB -0.126 41.957 42.059 0.040 0.000 1.078 271 L HN 0.268 nan 8.230 nan 0.000 0.480 272 N N 0.667 119.403 118.700 0.059 0.000 2.084 272 N HA -0.199 4.542 4.740 0.001 0.000 0.190 272 N C 1.364 176.887 175.510 0.022 0.000 1.030 272 N CA 1.844 54.922 53.050 0.048 0.000 0.849 272 N CB -0.151 38.383 38.487 0.078 0.000 1.012 272 N HN 0.418 nan 8.380 nan 0.000 0.423 273 D N 0.960 121.365 120.400 0.008 0.000 2.117 273 D HA -0.183 4.458 4.640 0.001 0.000 0.197 273 D C 1.956 178.256 176.300 -0.001 0.000 0.987 273 D CA 0.994 54.989 54.000 -0.009 0.000 0.829 273 D CB -0.736 40.048 40.800 -0.026 0.000 0.961 273 D HN 0.389 nan 8.370 nan 0.000 0.460 274 M N 1.258 120.861 119.600 0.006 0.000 2.296 274 M HA -0.065 4.416 4.480 0.001 0.000 0.265 274 M C 1.715 178.020 176.300 0.007 0.000 1.064 274 M CA 2.091 57.395 55.300 0.006 0.000 1.109 274 M CB -1.756 30.850 32.600 0.009 0.000 1.396 274 M HN 0.083 nan 8.290 nan 0.000 0.430 275 T N -1.550 113.010 114.554 0.010 0.000 2.915 275 T HA -0.004 4.347 4.350 0.001 0.000 0.269 275 T C 2.035 176.739 174.700 0.006 0.000 1.071 275 T CA 1.623 63.729 62.100 0.009 0.000 1.132 275 T CB -0.515 68.361 68.868 0.013 0.000 0.878 275 T HN 0.453 nan 8.240 nan 0.000 0.479 276 S N 0.307 116.010 115.700 0.005 0.000 2.395 276 S HA 0.309 4.779 4.470 0.001 0.000 0.225 276 S C 0.944 175.543 174.600 -0.001 0.000 1.027 276 S CA -0.212 57.989 58.200 0.001 0.000 0.965 276 S CB -0.317 62.882 63.200 -0.002 0.000 0.812 276 S HN 0.525 nan 8.310 nan 0.000 0.482 277 I N 0.000 120.569 120.570 -0.002 0.000 2.984 277 I HA 0.000 4.171 4.170 0.001 0.000 0.288 277 I CA 0.000 61.299 61.300 -0.002 0.000 1.566 277 I CB 0.000 37.998 38.000 -0.003 0.000 1.214 277 I HN 0.000 nan 8.210 nan 0.000 0.494